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 3jss_1_A DATA FIRST_RESID 278 DATA SEQUENCE TSELRICRIN KESGPCTGGE ELYLLCDKVQ KEDISVRFST ASWEGRGDFS DATA SEQUENCE QADVHRQIAI VFKTPPYEDL EISEPVTVNV QLQRLTDGEC SEPLPFTYLP DATA SEQUENCE R 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 278 T HA 0.000 nan 4.350 nan 0.000 0.228 278 T C 0.000 174.697 174.700 -0.005 0.000 1.109 278 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 278 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 279 S N 1.473 117.171 115.700 -0.004 0.000 2.503 279 S HA 0.144 4.614 4.470 0.000 0.000 0.215 279 S C 1.459 176.057 174.600 -0.003 0.000 1.003 279 S CA 1.200 59.397 58.200 -0.004 0.000 0.910 279 S CB -0.166 63.032 63.200 -0.003 0.000 0.790 279 S HN 0.702 nan 8.310 nan 0.000 0.514 280 E N 0.403 120.602 120.200 -0.001 0.000 2.077 280 E HA -0.047 4.303 4.350 0.000 0.000 0.193 280 E C -0.225 176.375 176.600 0.000 0.000 0.989 280 E CA 0.703 57.103 56.400 0.000 0.000 0.800 280 E CB 0.039 29.740 29.700 0.002 0.000 0.746 280 E HN 0.477 nan 8.360 nan 0.000 0.452 281 L N 1.686 122.908 121.223 -0.001 0.000 2.278 281 L HA 0.324 4.664 4.340 0.000 0.000 0.287 281 L C 0.190 177.055 176.870 -0.007 0.000 1.072 281 L CA -0.104 54.735 54.840 -0.003 0.000 0.819 281 L CB 0.969 43.026 42.059 -0.002 0.000 1.176 281 L HN 0.010 nan 8.230 nan 0.000 0.435 282 R N 4.438 124.933 120.500 -0.008 0.000 2.533 282 R HA 0.545 4.885 4.340 0.000 0.000 0.288 282 R C -1.323 174.968 176.300 -0.014 0.000 1.039 282 R CA -0.605 55.487 56.100 -0.012 0.000 0.909 282 R CB 1.729 32.024 30.300 -0.008 0.000 1.195 282 R HN 0.556 nan 8.270 nan 0.000 0.438 283 I N 4.125 124.681 120.570 -0.023 0.000 2.353 283 I HA 0.150 4.320 4.170 0.000 0.000 0.293 283 I C 0.921 177.026 176.117 -0.021 0.000 0.992 283 I CA -0.681 60.603 61.300 -0.027 0.000 1.268 283 I CB 1.631 39.602 38.000 -0.048 0.000 1.387 283 I HN 0.772 nan 8.210 nan 0.000 0.478 284 C N 4.446 123.740 119.300 -0.009 0.000 2.507 284 C HA 0.142 4.602 4.460 0.000 0.000 0.280 284 C C 1.033 176.015 174.990 -0.013 0.000 1.345 284 C CA 0.108 59.123 59.018 -0.005 0.000 1.736 284 C CB -0.783 26.964 27.740 0.011 0.000 2.060 284 C HN 0.862 nan 8.230 nan 0.000 0.498 285 R N -0.489 120.000 120.500 -0.017 0.000 2.828 285 R HA 0.464 4.804 4.340 0.000 0.000 0.280 285 R C -2.094 174.161 176.300 -0.075 0.000 1.020 285 R CA -0.702 55.373 56.100 -0.042 0.000 0.855 285 R CB 0.178 30.458 30.300 -0.033 0.000 1.278 285 R HN 0.181 nan 8.270 nan 0.000 0.495 286 I N 2.715 123.216 120.570 -0.116 0.000 2.378 286 I HA 0.164 4.334 4.170 0.000 0.000 0.291 286 I C 1.305 177.268 176.117 -0.257 0.000 0.992 286 I CA -1.140 60.055 61.300 -0.175 0.000 1.154 286 I CB 1.801 39.730 38.000 -0.118 0.000 1.315 286 I HN 0.821 nan 8.210 nan 0.000 0.448 287 N N 6.347 124.736 118.700 -0.518 0.000 2.091 287 N HA -0.182 4.558 4.740 0.000 0.000 0.193 287 N C 0.160 175.524 175.510 -0.243 0.000 1.021 287 N CA 1.549 54.276 53.050 -0.537 0.000 0.862 287 N CB 0.087 37.959 38.487 -1.026 0.000 1.018 287 N HN 0.589 nan 8.380 nan 0.000 0.429 288 K N -0.088 120.203 120.400 -0.181 0.000 2.328 288 K HA 0.189 4.509 4.320 0.000 0.000 0.246 288 K C 0.251 176.819 176.600 -0.054 0.000 0.955 288 K CA -0.468 55.767 56.287 -0.086 0.000 0.817 288 K CB 1.855 34.324 32.500 -0.052 0.000 1.208 288 K HN 0.274 nan 8.250 nan 0.000 0.432 289 E N 0.023 120.205 120.200 -0.031 0.000 2.603 289 E HA 0.180 4.530 4.350 0.000 0.000 0.211 289 E C -0.601 176.003 176.600 0.008 0.000 0.995 289 E CA -0.284 56.107 56.400 -0.015 0.000 0.990 289 E CB 0.876 30.562 29.700 -0.023 0.000 1.036 289 E HN 0.222 nan 8.360 nan 0.000 0.475 290 S N -0.609 115.097 115.700 0.011 0.000 2.556 290 S HA 0.790 5.260 4.470 0.000 0.000 0.271 290 S C -0.543 174.070 174.600 0.022 0.000 1.135 290 S CA -0.372 57.839 58.200 0.018 0.000 0.858 290 S CB 2.026 65.228 63.200 0.005 0.000 1.114 290 S HN 0.413 nan 8.310 nan 0.000 0.468 291 G N 1.553 110.368 108.800 0.024 0.000 2.547 291 G HA2 0.666 4.626 3.960 0.000 0.000 0.291 291 G HA3 0.666 4.626 3.960 0.000 0.000 0.291 291 G C -3.348 171.555 174.900 0.004 0.000 1.471 291 G CA -0.846 44.264 45.100 0.016 0.000 0.798 291 G HN 0.532 nan 8.290 nan 0.000 0.504 292 P HA 0.189 nan 4.420 nan 0.000 0.271 292 P C 1.525 178.808 177.300 -0.028 0.000 1.216 292 P CA -0.179 62.911 63.100 -0.017 0.000 0.776 292 P CB 1.052 32.742 31.700 -0.016 0.000 0.881 293 C N 0.185 119.461 119.300 -0.040 0.000 2.430 293 C HA -0.060 4.400 4.460 0.000 0.000 0.288 293 C C 2.118 177.070 174.990 -0.065 0.000 1.448 293 C CA 0.731 59.711 59.018 -0.064 0.000 1.784 293 C CB -2.282 25.411 27.740 -0.079 0.000 1.776 293 C HN 0.592 nan 8.230 nan 0.000 0.547 294 T N 0.702 115.229 114.554 -0.046 0.000 2.915 294 T HA 0.346 4.696 4.350 0.000 0.000 0.269 294 T C 1.419 176.095 174.700 -0.039 0.000 1.071 294 T CA 1.723 63.800 62.100 -0.038 0.000 1.132 294 T CB -0.800 68.052 68.868 -0.026 0.000 0.878 294 T HN 1.419 nan 8.240 nan 0.000 0.479 295 G N 0.085 108.856 108.800 -0.047 0.000 2.693 295 G HA2 0.165 4.125 3.960 0.000 0.000 0.226 295 G HA3 0.165 4.125 3.960 0.000 0.000 0.226 295 G C 0.856 175.732 174.900 -0.039 0.000 1.354 295 G CA -0.202 44.861 45.100 -0.062 0.000 0.873 295 G HN 1.269 nan 8.290 nan 0.000 0.562 296 G N -1.174 107.603 108.800 -0.039 0.000 2.212 296 G HA2 -0.217 3.744 3.960 0.000 0.000 0.266 296 G HA3 -0.217 3.744 3.960 0.000 0.000 0.266 296 G C 0.442 175.341 174.900 -0.002 0.000 0.978 296 G CA 1.686 46.777 45.100 -0.014 0.000 0.632 296 G HN 1.618 nan 8.290 nan 0.000 0.537 297 E N 1.163 121.359 120.200 -0.008 0.000 2.257 297 E HA 0.368 4.718 4.350 0.000 0.000 0.278 297 E C 0.373 176.989 176.600 0.027 0.000 1.049 297 E CA -0.336 56.070 56.400 0.009 0.000 0.876 297 E CB 0.247 29.950 29.700 0.006 0.000 1.035 297 E HN 0.482 nan 8.360 nan 0.000 0.419 298 E N 5.113 125.338 120.200 0.042 0.000 2.316 298 E HA 0.240 4.590 4.350 0.000 0.000 0.275 298 E C -0.840 175.805 176.600 0.075 0.000 1.029 298 E CA -0.173 56.267 56.400 0.067 0.000 0.871 298 E CB 0.527 30.270 29.700 0.073 0.000 1.022 298 E HN 0.452 nan 8.360 nan 0.000 0.418 299 L N 3.328 124.605 121.223 0.090 0.000 2.357 299 L HA 0.590 4.930 4.340 0.000 0.000 0.244 299 L C -1.157 175.794 176.870 0.134 0.000 1.115 299 L CA -1.431 53.449 54.840 0.067 0.000 0.919 299 L CB 1.280 43.355 42.059 0.027 0.000 1.532 299 L HN 0.614 nan 8.230 nan 0.000 0.416 300 Y N 0.603 120.921 120.300 0.029 0.000 2.562 300 Y HA 0.810 5.361 4.550 0.001 0.000 0.345 300 Y C -1.604 174.293 175.900 -0.006 0.000 1.045 300 Y CA -1.683 56.422 58.100 0.007 0.000 1.028 300 Y CB 1.360 39.831 38.460 0.018 0.000 1.297 300 Y HN 0.406 nan 8.280 nan 0.000 0.463 301 L N 2.061 123.391 121.223 0.178 0.000 2.401 301 L HA 0.782 5.122 4.340 0.000 0.000 0.266 301 L C -1.756 175.208 176.870 0.157 0.000 0.991 301 L CA -1.357 53.523 54.840 0.067 0.000 0.818 301 L CB 1.970 44.011 42.059 -0.031 0.000 1.321 301 L HN 0.776 nan 8.230 nan 0.000 0.413 302 L N 3.059 124.363 121.223 0.135 0.000 2.325 302 L HA 0.851 5.191 4.340 0.000 0.000 0.279 302 L C -0.062 176.833 176.870 0.041 0.000 1.054 302 L CA -0.485 54.421 54.840 0.110 0.000 0.804 302 L CB 1.563 43.699 42.059 0.128 0.000 1.200 302 L HN 1.109 nan 8.230 nan 0.000 0.436 303 C N -0.906 118.410 119.300 0.027 0.000 3.314 303 C HA 0.567 5.027 4.460 0.000 0.000 0.344 303 C C -0.564 174.432 174.990 0.009 0.000 1.461 303 C CA -1.050 57.973 59.018 0.008 0.000 1.249 303 C CB 1.519 29.255 27.740 -0.007 0.000 1.632 303 C HN 0.662 nan 8.230 nan 0.000 0.452 304 D N 0.382 120.785 120.400 0.005 0.000 2.440 304 D HA 0.272 4.913 4.640 0.000 0.000 0.269 304 D C -0.252 176.052 176.300 0.006 0.000 1.249 304 D CA -0.284 53.720 54.000 0.006 0.000 1.055 304 D CB 0.317 41.119 40.800 0.004 0.000 1.104 304 D HN 0.699 nan 8.370 nan 0.000 0.561 305 K N 0.285 120.690 120.400 0.007 0.000 2.511 305 K HA 0.191 4.511 4.320 0.000 0.000 0.280 305 K C -0.589 176.017 176.600 0.010 0.000 1.008 305 K CA 0.078 56.370 56.287 0.009 0.000 1.050 305 K CB 0.003 32.508 32.500 0.008 0.000 0.889 305 K HN 0.296 nan 8.250 nan 0.000 0.484 306 V N 0.611 120.532 119.914 0.013 0.000 3.188 306 V HA 0.371 4.491 4.120 0.000 0.000 0.305 306 V C -1.659 174.449 176.094 0.023 0.000 1.232 306 V CA -1.176 61.135 62.300 0.018 0.000 1.043 306 V CB 2.148 33.984 31.823 0.022 0.000 1.068 306 V HN 0.604 nan 8.190 nan 0.000 0.439 307 Q N 2.161 121.978 119.800 0.029 0.000 2.368 307 Q HA 0.324 4.664 4.340 0.000 0.000 0.256 307 Q C 0.907 176.933 176.000 0.044 0.000 0.980 307 Q CA -0.239 55.581 55.803 0.028 0.000 0.887 307 Q CB 1.652 30.403 28.738 0.021 0.000 1.221 307 Q HN 1.038 nan 8.270 nan 0.000 0.458 308 K N 1.718 122.145 120.400 0.045 0.000 2.362 308 K HA -0.203 4.117 4.320 0.000 0.000 0.202 308 K C 0.902 177.537 176.600 0.058 0.000 1.045 308 K CA 1.672 58.001 56.287 0.070 0.000 0.936 308 K CB 0.293 32.821 32.500 0.046 0.000 0.747 308 K HN 0.391 nan 8.250 nan 0.000 0.467 309 E N 0.901 121.119 120.200 0.030 0.000 2.447 309 E HA -0.076 4.274 4.350 0.000 0.000 0.195 309 E C -0.071 176.535 176.600 0.009 0.000 1.028 309 E CA 0.586 56.992 56.400 0.010 0.000 0.876 309 E CB 0.154 29.856 29.700 0.003 0.000 0.885 309 E HN 0.315 nan 8.360 nan 0.000 0.500 310 D N 0.386 120.801 120.400 0.024 0.000 2.861 310 D HA 0.347 4.988 4.640 0.000 0.000 0.357 310 D C -1.365 174.961 176.300 0.043 0.000 1.250 310 D CA -0.502 53.511 54.000 0.022 0.000 0.802 310 D CB -0.223 40.586 40.800 0.015 0.000 1.141 310 D HN 0.092 nan 8.370 nan 0.000 0.489 311 I N 0.507 121.120 120.570 0.072 0.000 2.913 311 I HA 0.639 4.809 4.170 0.000 0.000 0.302 311 I C -1.571 174.666 176.117 0.200 0.000 1.246 311 I CA -0.275 61.100 61.300 0.126 0.000 1.010 311 I CB 2.068 40.160 38.000 0.154 0.000 1.259 311 I HN 0.086 nan 8.210 nan 0.000 0.434 312 S N 4.641 120.479 115.700 0.231 0.000 2.588 312 S HA 0.810 5.281 4.470 0.000 0.000 0.269 312 S C -1.909 172.861 174.600 0.284 0.000 1.157 312 S CA -0.713 57.671 58.200 0.305 0.000 0.824 312 S CB 1.407 64.675 63.200 0.113 0.000 1.126 312 S HN 0.511 nan 8.310 nan 0.000 0.464 313 V N 2.126 122.267 119.914 0.378 0.000 2.459 313 V HA 0.776 4.896 4.120 0.000 0.000 0.295 313 V C -0.032 176.189 176.094 0.212 0.000 1.029 313 V CA -0.650 61.789 62.300 0.231 0.000 0.874 313 V CB 1.451 33.423 31.823 0.248 0.000 0.985 313 V HN 1.031 nan 8.190 nan 0.000 0.438 314 R N 4.021 124.582 120.500 0.101 0.000 2.476 314 R HA 0.597 4.937 4.340 0.000 0.000 0.305 314 R C -1.763 174.551 176.300 0.023 0.000 0.965 314 R CA -0.402 55.751 56.100 0.089 0.000 0.867 314 R CB 1.041 31.344 30.300 0.005 0.000 1.176 314 R HN 0.377 nan 8.270 nan 0.000 0.447 315 F N 2.641 122.561 119.950 -0.050 0.000 2.385 315 F HA 0.614 5.141 4.527 -0.000 0.000 0.336 315 F C 0.452 176.187 175.800 -0.108 0.000 1.100 315 F CA 0.307 58.321 58.000 0.023 0.000 1.116 315 F CB 1.971 41.072 39.000 0.169 0.000 1.166 315 F HN 0.885 nan 8.300 nan 0.000 0.511 316 S N 0.377 116.205 115.700 0.213 0.000 2.627 316 S HA 0.778 5.248 4.470 0.000 0.000 0.268 316 S C -0.843 173.936 174.600 0.298 0.000 1.130 316 S CA -0.632 57.670 58.200 0.169 0.000 0.819 316 S CB 1.647 64.826 63.200 -0.035 0.000 1.100 316 S HN 0.798 nan 8.310 nan 0.000 0.465 317 T N -2.173 112.573 114.554 0.320 0.000 2.804 317 T HA 0.823 5.173 4.350 0.000 0.000 0.290 317 T C 1.427 176.222 174.700 0.158 0.000 1.099 317 T CA -0.383 61.857 62.100 0.234 0.000 1.011 317 T CB 0.883 69.915 68.868 0.272 0.000 1.291 317 T HN 1.666 nan 8.240 nan 0.000 0.523 318 A N 1.068 123.955 122.820 0.112 0.000 1.927 318 A HA -0.006 4.314 4.320 0.000 0.000 0.220 318 A C 1.999 179.634 177.584 0.086 0.000 1.185 318 A CA 2.309 54.393 52.037 0.078 0.000 0.639 318 A CB -1.175 17.860 19.000 0.059 0.000 0.820 318 A HN 1.589 nan 8.150 nan 0.000 0.451 319 S N -4.352 111.425 115.700 0.128 0.000 2.711 319 S HA 0.445 4.915 4.470 0.000 0.000 0.247 319 S C -0.706 174.031 174.600 0.227 0.000 1.079 319 S CA -0.347 57.932 58.200 0.132 0.000 1.050 319 S CB -0.391 62.873 63.200 0.108 0.000 0.885 319 S HN 0.699 nan 8.310 nan 0.000 0.498 320 W N 1.095 122.410 121.300 0.026 0.000 3.363 320 W HA 0.676 5.337 4.660 0.001 0.000 0.306 320 W C -2.000 174.546 176.519 0.045 0.000 1.253 320 W CA -0.489 56.875 57.345 0.032 0.000 1.195 320 W CB 1.016 30.496 29.460 0.033 0.000 1.366 320 W HN 0.206 nan 8.180 nan 0.000 0.551 321 E N 2.837 122.248 120.200 -1.315 0.000 2.321 321 E HA 0.631 4.981 4.350 0.000 0.000 0.278 321 E C -0.941 174.763 176.600 -1.493 0.000 0.902 321 E CA -0.800 54.901 56.400 -1.165 0.000 0.758 321 E CB 1.836 31.249 29.700 -0.477 0.000 1.213 321 E HN 0.741 nan 8.360 nan 0.000 0.426 322 G N 2.623 110.738 108.800 -1.141 0.000 2.619 322 G HA2 0.601 4.561 3.960 0.000 0.000 0.296 322 G HA3 0.601 4.561 3.960 0.000 0.000 0.296 322 G C -1.233 173.598 174.900 -0.114 0.000 1.334 322 G CA -0.687 44.110 45.100 -0.505 0.000 0.934 322 G HN 0.395 nan 8.290 nan 0.000 0.476 323 R N -0.403 120.080 120.500 -0.028 0.000 2.637 323 R HA 0.572 4.912 4.340 0.000 0.000 0.291 323 R C 0.463 176.827 176.300 0.107 0.000 0.963 323 R CA -0.635 55.510 56.100 0.074 0.000 0.901 323 R CB 2.122 32.437 30.300 0.025 0.000 1.160 323 R HN 0.668 nan 8.270 nan 0.000 0.457 324 G N 0.749 109.704 108.800 0.259 0.000 2.442 324 G HA2 0.024 3.984 3.960 0.000 0.000 0.249 324 G HA3 0.024 3.984 3.960 0.000 0.000 0.249 324 G C -0.749 174.315 174.900 0.275 0.000 1.263 324 G CA -0.115 45.155 45.100 0.285 0.000 0.846 324 G HN 0.559 nan 8.290 nan 0.000 0.555 325 D N 0.876 121.403 120.400 0.212 0.000 2.373 325 D HA 0.568 5.208 4.640 0.000 0.000 0.227 325 D C -0.423 176.038 176.300 0.269 0.000 1.091 325 D CA -0.365 53.720 54.000 0.143 0.000 0.840 325 D CB 0.205 41.046 40.800 0.068 0.000 1.060 325 D HN 0.308 nan 8.370 nan 0.000 0.502 326 F N 1.050 121.016 119.950 0.026 0.000 2.744 326 F HA 0.572 5.099 4.527 0.000 0.000 0.311 326 F C -1.063 174.742 175.800 0.008 0.000 1.144 326 F CA -1.072 56.943 58.000 0.024 0.000 0.938 326 F CB 0.328 39.350 39.000 0.036 0.000 1.292 326 F HN 0.167 nan 8.300 nan 0.000 0.444 327 S N 0.561 116.292 115.700 0.051 0.000 2.786 327 S HA 0.417 4.887 4.470 0.000 0.000 0.307 327 S C 0.294 174.945 174.600 0.085 0.000 1.121 327 S CA -0.542 57.621 58.200 -0.062 0.000 0.975 327 S CB 1.703 64.893 63.200 -0.016 0.000 1.220 327 S HN 0.856 nan 8.310 nan 0.000 0.550 328 Q N -0.088 119.722 119.800 0.017 0.000 2.167 328 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 328 Q C 2.210 178.212 176.000 0.003 0.000 0.970 328 Q CA 1.338 57.164 55.803 0.039 0.000 0.855 328 Q CB -0.562 28.179 28.738 0.004 0.000 0.911 328 Q HN 0.860 nan 8.270 nan 0.000 0.438 329 A N 1.116 123.935 122.820 -0.003 0.000 2.172 329 A HA -0.140 4.180 4.320 0.000 0.000 0.216 329 A C 1.136 178.635 177.584 -0.141 0.000 1.154 329 A CA 1.066 53.082 52.037 -0.035 0.000 0.701 329 A CB 0.011 19.023 19.000 0.020 0.000 0.789 329 A HN 0.209 nan 8.150 nan 0.000 0.465 330 D N -0.502 119.848 120.400 -0.083 0.000 2.349 330 D HA 0.141 4.781 4.640 0.000 0.000 0.214 330 D C -0.283 175.806 176.300 -0.351 0.000 1.063 330 D CA 0.352 54.278 54.000 -0.123 0.000 0.847 330 D CB 0.601 41.497 40.800 0.160 0.000 0.933 330 D HN 0.170 nan 8.370 nan 0.000 0.513 331 V N 2.958 122.657 119.914 -0.358 0.000 2.318 331 V HA 0.170 4.290 4.120 0.000 0.000 0.271 331 V C -0.059 175.812 176.094 -0.372 0.000 1.030 331 V CA -0.574 61.573 62.300 -0.255 0.000 0.844 331 V CB 0.987 32.780 31.823 -0.051 0.000 1.015 331 V HN 0.107 nan 8.190 nan 0.000 0.460 332 H N 3.762 122.830 119.070 -0.004 0.000 2.492 332 H HA 0.535 5.091 4.556 0.000 0.000 0.345 332 H C -0.215 175.103 175.328 -0.017 0.000 1.136 332 H CA -0.844 55.197 56.048 -0.012 0.000 1.202 332 H CB 2.052 31.795 29.762 -0.032 0.000 1.524 332 H HN 0.450 nan 8.280 nan 0.000 0.506 333 R N 2.033 122.596 120.500 0.105 0.000 2.298 333 R HA 0.174 4.514 4.340 0.000 0.000 0.310 333 R C -0.256 176.072 176.300 0.046 0.000 1.068 333 R CA -0.176 55.957 56.100 0.055 0.000 0.957 333 R CB 0.507 30.830 30.300 0.038 0.000 1.003 333 R HN 0.575 nan 8.270 nan 0.000 0.454 334 Q N 2.873 122.689 119.800 0.026 0.000 2.544 334 Q HA 0.443 4.783 4.340 0.000 0.000 0.291 334 Q C -0.773 175.228 176.000 0.002 0.000 1.068 334 Q CA -0.892 54.912 55.803 0.002 0.000 0.785 334 Q CB 2.626 31.352 28.738 -0.021 0.000 1.481 334 Q HN 0.518 nan 8.270 nan 0.000 0.430 335 I N 0.682 121.249 120.570 -0.005 0.000 2.493 335 I HA 0.651 4.821 4.170 0.000 0.000 0.298 335 I C -0.667 175.454 176.117 0.008 0.000 0.998 335 I CA -0.816 60.486 61.300 0.003 0.000 1.137 335 I CB 1.980 39.980 38.000 -0.000 0.000 1.310 335 I HN 0.579 nan 8.210 nan 0.000 0.445 336 A N 7.446 130.279 122.820 0.022 0.000 2.356 336 A HA 0.812 5.132 4.320 0.000 0.000 0.310 336 A C -0.864 176.754 177.584 0.057 0.000 1.075 336 A CA -0.446 51.615 52.037 0.039 0.000 0.746 336 A CB 0.896 19.921 19.000 0.042 0.000 1.221 336 A HN 0.634 nan 8.150 nan 0.000 0.443 337 I N 2.777 123.403 120.570 0.094 0.000 2.362 337 I HA 0.362 4.532 4.170 0.000 0.000 0.289 337 I C -0.622 175.629 176.117 0.224 0.000 0.994 337 I CA -0.918 60.463 61.300 0.136 0.000 1.158 337 I CB 1.900 39.970 38.000 0.118 0.000 1.315 337 I HN 0.295 nan 8.210 nan 0.000 0.451 338 V N 7.481 127.489 119.914 0.157 0.000 2.407 338 V HA 0.512 4.632 4.120 0.000 0.000 0.278 338 V C -0.384 175.811 176.094 0.169 0.000 1.037 338 V CA -0.370 61.979 62.300 0.082 0.000 0.900 338 V CB 0.838 32.672 31.823 0.020 0.000 0.983 338 V HN 0.619 nan 8.190 nan 0.000 0.459 339 F N 2.182 122.116 119.950 -0.027 0.000 2.668 339 F HA 0.714 5.241 4.527 0.001 0.000 0.309 339 F C -0.873 174.903 175.800 -0.039 0.000 1.117 339 F CA -1.425 56.556 58.000 -0.032 0.000 0.951 339 F CB 1.647 40.621 39.000 -0.043 0.000 1.323 339 F HN 0.179 nan 8.300 nan 0.000 0.451 340 K N 1.816 122.264 120.400 0.079 0.000 2.156 340 K HA 0.435 4.755 4.320 0.000 0.000 0.271 340 K C -0.313 176.380 176.600 0.155 0.000 0.995 340 K CA -0.693 55.593 56.287 -0.001 0.000 0.890 340 K CB 1.775 34.293 32.500 0.030 0.000 1.073 340 K HN 0.874 nan 8.250 nan 0.000 0.454 341 T N 0.684 115.269 114.554 0.052 0.000 2.900 341 T HA 0.202 4.552 4.350 0.000 0.000 0.307 341 T C -1.823 172.975 174.700 0.163 0.000 1.065 341 T CA -1.245 60.928 62.100 0.122 0.000 1.105 341 T CB 0.344 69.200 68.868 -0.020 0.000 0.979 341 T HN 0.376 nan 8.240 nan 0.000 0.544 342 P HA 0.381 nan 4.420 nan 0.000 0.292 342 P C -2.581 174.858 177.300 0.232 0.000 1.283 342 P CA -1.864 61.342 63.100 0.177 0.000 0.835 342 P CB 0.374 32.163 31.700 0.149 0.000 1.017 343 P HA -0.016 nan 4.420 nan 0.000 0.266 343 P C -0.589 176.706 177.300 -0.008 0.000 1.195 343 P CA 0.076 63.232 63.100 0.093 0.000 0.768 343 P CB 0.383 32.109 31.700 0.043 0.000 0.838 344 Y N 1.640 121.696 120.300 -0.407 0.000 2.336 344 Y HA 0.023 4.573 4.550 -0.000 0.000 0.331 344 Y C 1.962 177.697 175.900 -0.276 0.000 1.211 344 Y CA -0.250 57.475 58.100 -0.625 0.000 1.346 344 Y CB 0.576 38.342 38.460 -1.156 0.000 1.271 344 Y HN 0.614 nan 8.280 nan 0.000 0.538 345 E N 1.672 121.301 120.200 -0.952 0.000 2.108 345 E HA -0.281 4.069 4.350 0.000 0.000 0.203 345 E C -0.165 176.094 176.600 -0.569 0.000 1.022 345 E CA 1.665 57.639 56.400 -0.711 0.000 0.823 345 E CB -0.054 29.196 29.700 -0.750 0.000 0.744 345 E HN 0.677 nan 8.360 nan 0.000 0.456 346 D N -0.390 119.559 120.400 -0.752 0.000 2.427 346 D HA 0.074 4.714 4.640 0.000 0.000 0.226 346 D C 0.617 176.877 176.300 -0.067 0.000 1.076 346 D CA -0.202 53.633 54.000 -0.274 0.000 0.849 346 D CB 1.090 41.797 40.800 -0.156 0.000 1.052 346 D HN 0.158 nan 8.370 nan 0.000 0.515 347 L N 2.505 123.699 121.223 -0.048 0.000 2.554 347 L HA 0.070 4.410 4.340 0.000 0.000 0.226 347 L C 1.103 177.991 176.870 0.030 0.000 1.137 347 L CA 0.449 55.295 54.840 0.010 0.000 0.863 347 L CB 0.229 42.286 42.059 -0.004 0.000 0.985 347 L HN 0.261 nan 8.230 nan 0.000 0.451 348 E N 1.322 121.535 120.200 0.021 0.000 2.499 348 E HA 0.198 4.548 4.350 0.000 0.000 0.207 348 E C 0.302 176.926 176.600 0.041 0.000 1.034 348 E CA -0.188 56.227 56.400 0.025 0.000 1.098 348 E CB 0.044 29.750 29.700 0.010 0.000 1.148 348 E HN 0.455 nan 8.360 nan 0.000 0.447 349 I N -0.823 119.789 120.570 0.069 0.000 2.533 349 I HA 0.077 4.247 4.170 0.000 0.000 0.284 349 I C 1.243 177.393 176.117 0.054 0.000 1.109 349 I CA -0.176 61.170 61.300 0.078 0.000 1.412 349 I CB 0.986 39.061 38.000 0.124 0.000 1.396 349 I HN -0.213 nan 8.210 nan 0.000 0.543 350 S N 3.147 118.872 115.700 0.041 0.000 2.501 350 S HA 0.046 4.516 4.470 0.000 0.000 0.220 350 S C 0.403 175.018 174.600 0.025 0.000 0.997 350 S CA 0.019 58.237 58.200 0.029 0.000 0.919 350 S CB -0.509 62.704 63.200 0.022 0.000 0.778 350 S HN 0.889 nan 8.310 nan 0.000 0.523 351 E N 0.504 120.721 120.200 0.029 0.000 2.343 351 E HA 0.622 4.972 4.350 0.000 0.000 0.270 351 E C -3.411 173.199 176.600 0.016 0.000 0.895 351 E CA -2.997 53.414 56.400 0.018 0.000 0.767 351 E CB 0.727 30.435 29.700 0.014 0.000 1.248 351 E HN -0.079 nan 8.360 nan 0.000 0.440 352 P HA 0.020 nan 4.420 nan 0.000 0.266 352 P C -0.988 176.296 177.300 -0.026 0.000 1.195 352 P CA -0.181 62.907 63.100 -0.020 0.000 0.768 352 P CB 0.565 32.240 31.700 -0.042 0.000 0.838 353 V N 2.762 122.648 119.914 -0.048 0.000 2.409 353 V HA 0.292 4.412 4.120 0.000 0.000 0.290 353 V C 0.279 176.322 176.094 -0.085 0.000 1.017 353 V CA -0.542 61.715 62.300 -0.072 0.000 0.841 353 V CB 1.437 33.164 31.823 -0.161 0.000 1.003 353 V HN 0.617 nan 8.190 nan 0.000 0.426 354 T N 3.740 118.256 114.554 -0.063 0.000 2.728 354 T HA 0.647 4.997 4.350 0.000 0.000 0.296 354 T C -0.137 174.560 174.700 -0.005 0.000 0.940 354 T CA -0.366 61.696 62.100 -0.064 0.000 1.013 354 T CB 1.098 69.923 68.868 -0.071 0.000 0.912 354 T HN 0.715 nan 8.240 nan 0.000 0.484 355 V N 2.390 122.328 119.914 0.040 0.000 3.345 355 V HA 0.645 4.765 4.120 0.000 0.000 0.308 355 V C 0.084 176.236 176.094 0.096 0.000 1.168 355 V CA -1.404 60.953 62.300 0.094 0.000 1.024 355 V CB 0.948 32.880 31.823 0.181 0.000 1.211 355 V HN 0.946 nan 8.190 nan 0.000 0.461 356 N N -0.625 118.131 118.700 0.094 0.000 2.509 356 N HA 0.673 5.413 4.740 0.000 0.000 0.287 356 N C -1.397 174.151 175.510 0.063 0.000 1.121 356 N CA -0.526 52.566 53.050 0.069 0.000 0.977 356 N CB 1.808 40.326 38.487 0.051 0.000 1.167 356 N HN 0.580 nan 8.380 nan 0.000 0.476 357 V N 2.118 122.055 119.914 0.039 0.000 2.623 357 V HA 0.343 4.463 4.120 0.000 0.000 0.304 357 V C -0.641 175.438 176.094 -0.025 0.000 1.054 357 V CA -0.602 61.695 62.300 -0.004 0.000 0.882 357 V CB 1.424 33.245 31.823 -0.003 0.000 1.002 357 V HN 0.739 nan 8.190 nan 0.000 0.424 358 Q N 4.775 124.541 119.800 -0.056 0.000 2.575 358 Q HA 0.640 4.980 4.340 0.000 0.000 0.290 358 Q C -1.930 174.018 176.000 -0.086 0.000 0.963 358 Q CA -0.961 54.808 55.803 -0.057 0.000 0.783 358 Q CB 2.528 31.248 28.738 -0.031 0.000 1.467 358 Q HN 0.531 nan 8.270 nan 0.000 0.402 359 L N 1.076 122.254 121.223 -0.075 0.000 2.436 359 L HA 0.412 4.752 4.340 0.000 0.000 0.265 359 L C -0.120 176.714 176.870 -0.061 0.000 1.168 359 L CA -0.119 54.672 54.840 -0.082 0.000 0.815 359 L CB 1.021 43.041 42.059 -0.065 0.000 1.109 359 L HN 0.741 nan 8.230 nan 0.000 0.462 360 Q N 2.405 122.168 119.800 -0.061 0.000 2.268 360 Q HA 0.321 4.661 4.340 0.000 0.000 0.266 360 Q C -1.064 174.912 176.000 -0.039 0.000 1.006 360 Q CA -0.839 54.938 55.803 -0.044 0.000 0.824 360 Q CB 1.932 30.645 28.738 -0.042 0.000 1.306 360 Q HN 0.514 nan 8.270 nan 0.000 0.424 361 R N 3.324 123.806 120.500 -0.029 0.000 2.438 361 R HA 0.133 4.473 4.340 0.000 0.000 0.287 361 R C 0.664 176.951 176.300 -0.022 0.000 1.077 361 R CA -0.292 55.793 56.100 -0.025 0.000 1.034 361 R CB 0.542 30.831 30.300 -0.019 0.000 0.993 361 R HN 0.691 nan 8.270 nan 0.000 0.459 362 L N 2.975 124.186 121.223 -0.020 0.000 2.027 362 L HA -0.139 4.201 4.340 0.000 0.000 0.206 362 L C 2.453 179.315 176.870 -0.013 0.000 1.074 362 L CA 2.228 57.058 54.840 -0.017 0.000 0.745 362 L CB -1.923 40.127 42.059 -0.016 0.000 0.898 362 L HN 0.930 nan 8.230 nan 0.000 0.433 363 T N -0.458 114.089 114.554 -0.012 0.000 2.580 363 T HA -0.214 4.136 4.350 0.000 0.000 0.265 363 T C 1.245 175.940 174.700 -0.009 0.000 1.063 363 T CA 1.662 63.757 62.100 -0.009 0.000 1.170 363 T CB -0.620 68.243 68.868 -0.008 0.000 0.863 363 T HN 0.405 nan 8.240 nan 0.000 0.418 364 D N 0.557 120.952 120.400 -0.009 0.000 2.369 364 D HA 0.270 4.910 4.640 0.000 0.000 0.211 364 D C 1.513 177.808 176.300 -0.009 0.000 1.077 364 D CA 0.353 54.348 54.000 -0.009 0.000 0.842 364 D CB -0.820 39.976 40.800 -0.008 0.000 0.947 364 D HN 0.771 nan 8.370 nan 0.000 0.509 365 G N 0.822 109.615 108.800 -0.012 0.000 2.283 365 G HA2 -0.372 3.588 3.960 0.000 0.000 0.280 365 G HA3 -0.372 3.588 3.960 0.000 0.000 0.280 365 G C -0.078 174.814 174.900 -0.013 0.000 1.029 365 G CA 0.504 45.596 45.100 -0.013 0.000 0.840 365 G HN 0.577 nan 8.290 nan 0.000 0.505 366 E N -0.281 119.910 120.200 -0.013 0.000 2.194 366 E HA 0.488 4.838 4.350 0.000 0.000 0.284 366 E C 0.860 177.450 176.600 -0.017 0.000 1.035 366 E CA -0.638 55.754 56.400 -0.013 0.000 0.836 366 E CB 0.156 29.849 29.700 -0.012 0.000 1.070 366 E HN 0.307 nan 8.360 nan 0.000 0.401 367 C N 3.253 122.544 119.300 -0.016 0.000 2.403 367 C HA 0.528 4.988 4.460 0.000 0.000 0.361 367 C C 0.663 175.642 174.990 -0.019 0.000 1.274 367 C CA -0.541 58.465 59.018 -0.020 0.000 2.433 367 C CB 0.643 28.373 27.740 -0.016 0.000 2.323 367 C HN 0.911 nan 8.230 nan 0.000 0.614 368 S N 0.688 116.374 115.700 -0.023 0.000 2.758 368 S HA 0.431 4.901 4.470 0.000 0.000 0.292 368 S C -0.505 174.085 174.600 -0.016 0.000 1.131 368 S CA -0.457 57.731 58.200 -0.021 0.000 0.997 368 S CB 0.444 63.627 63.200 -0.028 0.000 1.111 368 S HN 0.714 nan 8.310 nan 0.000 0.552 369 E N 2.128 122.320 120.200 -0.014 0.000 2.418 369 E HA 0.257 4.607 4.350 0.000 0.000 0.261 369 E C -2.095 174.501 176.600 -0.007 0.000 1.070 369 E CA -1.354 55.041 56.400 -0.008 0.000 0.931 369 E CB -0.051 29.644 29.700 -0.008 0.000 0.954 369 E HN 0.525 nan 8.360 nan 0.000 0.439 370 P HA 0.283 nan 4.420 nan 0.000 0.281 370 P C -0.776 176.531 177.300 0.012 0.000 1.249 370 P CA -0.545 62.559 63.100 0.006 0.000 0.810 370 P CB 0.942 32.650 31.700 0.013 0.000 1.008 371 L N 3.899 125.134 121.223 0.021 0.000 2.386 371 L HA 0.524 4.864 4.340 0.000 0.000 0.271 371 L C -2.324 174.579 176.870 0.056 0.000 0.993 371 L CA -2.341 52.519 54.840 0.033 0.000 0.819 371 L CB 2.099 44.179 42.059 0.035 0.000 1.294 371 L HN 0.278 nan 8.230 nan 0.000 0.414 372 P HA 0.223 nan 4.420 nan 0.000 0.275 372 P C -1.360 176.005 177.300 0.108 0.000 1.228 372 P CA -0.115 63.019 63.100 0.057 0.000 0.786 372 P CB 0.924 32.632 31.700 0.014 0.000 0.927 373 F N 1.615 121.522 119.950 -0.072 0.000 2.605 373 F HA 0.388 4.915 4.527 -0.000 0.000 0.320 373 F C -1.027 174.664 175.800 -0.182 0.000 1.159 373 F CA -0.259 57.665 58.000 -0.127 0.000 0.999 373 F CB 2.017 40.924 39.000 -0.155 0.000 1.258 373 F HN 0.329 nan 8.300 nan 0.000 0.464 374 T N 4.488 118.539 114.554 -0.838 0.000 2.792 374 T HA 0.475 4.825 4.350 0.000 0.000 0.280 374 T C -1.052 173.278 174.700 -0.616 0.000 0.990 374 T CA -0.204 61.580 62.100 -0.527 0.000 0.960 374 T CB 0.335 69.018 68.868 -0.309 0.000 0.939 374 T HN 0.491 nan 8.240 nan 0.000 0.439 375 Y N 3.667 123.812 120.300 -0.258 0.000 2.425 375 Y HA 0.440 4.989 4.550 -0.001 0.000 0.331 375 Y C 0.243 176.065 175.900 -0.130 0.000 1.157 375 Y CA -0.731 57.289 58.100 -0.132 0.000 1.372 375 Y CB 0.671 39.030 38.460 -0.169 0.000 1.253 375 Y HN 0.429 nan 8.280 nan 0.000 0.536 376 L N 5.726 127.009 121.223 0.099 0.000 2.331 376 L HA 0.530 4.870 4.340 0.000 0.000 0.275 376 L C -1.906 175.016 176.870 0.085 0.000 1.022 376 L CA -2.564 52.303 54.840 0.045 0.000 0.812 376 L CB 0.488 42.550 42.059 0.004 0.000 1.257 376 L HN 0.498 nan 8.230 nan 0.000 0.435 377 P HA 0.339 nan 4.420 nan 0.000 0.274 377 P C -0.530 176.804 177.300 0.056 0.000 1.260 377 P CA -0.491 62.645 63.100 0.060 0.000 0.793 377 P CB 0.564 32.289 31.700 0.041 0.000 1.048 378 R N 0.000 120.530 120.500 0.050 0.000 2.786 378 R HA 0.000 4.340 4.340 0.000 0.000 0.208 378 R CA 0.000 56.126 56.100 0.043 0.000 0.921 378 R CB 0.000 30.325 30.300 0.042 0.000 0.687 378 R HN 0.000 nan 8.270 nan 0.000 0.535