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 2ayd_1_A DATA FIRST_RESID 293 DATA SEQUENCE SRIVVHTQTL FDIVNDGYRW RKYGQKSVKG SPYPRSYYRC SSPGCPVKKH DATA SEQUENCE VERSSHDTKL LITTYEGKHD HDMPPG 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 293 S HA 0.000 nan 4.470 nan 0.000 0.000 293 S C 0.000 174.612 174.600 0.021 0.000 0.000 293 S CA 0.000 58.206 58.200 0.010 0.000 0.000 293 S CB 0.000 63.198 63.200 -0.003 0.000 0.000 294 R N 1.735 122.250 120.500 0.024 0.000 2.561 294 R HA 0.743 5.089 4.340 0.010 0.000 0.297 294 R C -1.731 174.592 176.300 0.038 0.000 0.969 294 R CA -0.565 55.557 56.100 0.037 0.000 0.879 294 R CB 1.250 31.573 30.300 0.038 0.000 1.178 294 R HN 0.762 nan 8.270 nan 0.000 0.445 295 I N 3.805 124.416 120.570 0.068 0.000 2.656 295 I HA 0.352 4.529 4.170 0.010 0.000 0.292 295 I C -1.406 174.792 176.117 0.135 0.000 1.144 295 I CA -0.801 60.543 61.300 0.074 0.000 1.038 295 I CB 2.306 40.325 38.000 0.033 0.000 1.244 295 I HN 0.296 nan 8.210 nan 0.000 0.420 296 V N 7.271 127.238 119.914 0.089 0.000 2.483 296 V HA 0.592 4.719 4.120 0.010 0.000 0.295 296 V C -0.480 175.676 176.094 0.104 0.000 1.035 296 V CA -0.547 61.812 62.300 0.099 0.000 0.896 296 V CB 1.783 33.660 31.823 0.089 0.000 0.986 296 V HN 0.476 nan 8.190 nan 0.000 0.447 297 V N 3.952 123.969 119.914 0.171 0.000 2.709 297 V HA 0.489 4.615 4.120 0.010 0.000 0.308 297 V C -0.719 175.540 176.094 0.276 0.000 1.062 297 V CA -0.704 61.694 62.300 0.163 0.000 0.901 297 V CB 1.995 33.959 31.823 0.236 0.000 1.003 297 V HN 0.919 nan 8.190 nan 0.000 0.425 298 H N 1.710 120.798 119.070 0.030 0.000 2.469 298 H HA 0.649 5.212 4.556 0.010 0.000 0.342 298 H C -0.758 174.582 175.328 0.020 0.000 1.115 298 H CA -0.678 55.381 56.048 0.017 0.000 1.204 298 H CB 2.091 31.864 29.762 0.018 0.000 1.492 298 H HN 0.574 nan 8.280 nan 0.000 0.499 299 T N 2.743 117.371 114.554 0.125 0.000 2.841 299 T HA 0.080 4.436 4.350 0.010 0.000 0.285 299 T C -0.307 174.426 174.700 0.055 0.000 0.991 299 T CA -0.784 61.362 62.100 0.077 0.000 0.966 299 T CB 1.921 70.820 68.868 0.050 0.000 0.962 299 T HN 0.527 nan 8.240 nan 0.000 0.438 300 Q N 2.319 122.152 119.800 0.055 0.000 2.361 300 Q HA 0.498 4.844 4.340 0.010 0.000 0.250 300 Q C -0.543 175.485 176.000 0.046 0.000 1.023 300 Q CA -0.051 55.778 55.803 0.043 0.000 0.915 300 Q CB 0.406 29.171 28.738 0.044 0.000 1.238 300 Q HN 0.714 nan 8.270 nan 0.000 0.451 301 T N 2.483 117.062 114.554 0.041 0.000 3.012 301 T HA 0.289 4.646 4.350 0.010 0.000 0.330 301 T C 0.116 174.839 174.700 0.038 0.000 1.321 301 T CA -0.600 61.543 62.100 0.072 0.000 1.067 301 T CB 0.817 69.745 68.868 0.100 0.000 1.235 301 T HN 0.642 nan 8.240 nan 0.000 0.479 302 L N 2.684 123.931 121.223 0.041 0.000 2.509 302 L HA 0.386 4.732 4.340 0.010 0.000 0.222 302 L C 0.189 176.907 176.870 -0.253 0.000 1.123 302 L CA 0.161 54.934 54.840 -0.112 0.000 0.856 302 L CB -0.056 41.905 42.059 -0.163 0.000 0.985 302 L HN 0.493 nan 8.230 nan 0.000 0.456 303 F N -0.222 119.692 119.950 -0.059 0.000 2.380 303 F HA 0.124 4.658 4.527 0.011 0.000 0.321 303 F C 1.274 177.017 175.800 -0.095 0.000 1.103 303 F CA -0.344 57.615 58.000 -0.069 0.000 1.067 303 F CB 0.679 39.654 39.000 -0.041 0.000 1.265 303 F HN -0.145 nan 8.300 nan 0.000 0.517 304 D N 1.012 121.463 120.400 0.085 0.000 2.369 304 D HA 0.234 4.881 4.640 0.010 0.000 0.211 304 D C -0.031 176.278 176.300 0.016 0.000 1.077 304 D CA 0.673 54.660 54.000 -0.022 0.000 0.842 304 D CB 0.424 41.166 40.800 -0.096 0.000 0.947 304 D HN 0.180 nan 8.370 nan 0.000 0.509 305 I N 0.820 121.424 120.570 0.058 0.000 2.509 305 I HA 0.253 4.430 4.170 0.010 0.000 0.293 305 I C -0.536 175.580 176.117 -0.002 0.000 1.020 305 I CA -0.979 60.327 61.300 0.010 0.000 1.088 305 I CB 2.897 40.916 38.000 0.032 0.000 1.267 305 I HN -0.418 nan 8.210 nan 0.000 0.430 306 V N 4.727 124.615 119.914 -0.044 0.000 2.398 306 V HA 0.284 4.410 4.120 0.010 0.000 0.286 306 V C 0.079 176.177 176.094 0.005 0.000 1.026 306 V CA -0.757 61.533 62.300 -0.018 0.000 0.868 306 V CB 1.672 33.481 31.823 -0.022 0.000 0.982 306 V HN 0.646 nan 8.190 nan 0.000 0.443 307 N N 3.915 122.630 118.700 0.025 0.000 2.415 307 N HA 0.073 4.819 4.740 0.010 0.000 0.250 307 N C 0.327 175.897 175.510 0.101 0.000 1.127 307 N CA -0.294 52.795 53.050 0.065 0.000 0.945 307 N CB 1.051 39.553 38.487 0.025 0.000 1.196 307 N HN 0.811 nan 8.380 nan 0.000 0.499 308 D N 2.076 122.596 120.400 0.200 0.000 2.368 308 D HA 0.184 4.830 4.640 0.010 0.000 0.218 308 D C 1.165 177.603 176.300 0.231 0.000 1.112 308 D CA 0.180 54.336 54.000 0.260 0.000 0.834 308 D CB -0.233 40.810 40.800 0.405 0.000 0.953 308 D HN 0.592 nan 8.370 nan 0.000 0.505 309 G N -0.874 107.989 108.800 0.106 0.000 2.225 309 G HA2 -0.299 3.667 3.960 0.010 0.000 0.254 309 G HA3 -0.299 3.667 3.960 0.010 0.000 0.254 309 G C -0.116 174.611 174.900 -0.288 0.000 0.988 309 G CA 0.285 45.314 45.100 -0.120 0.000 0.625 309 G HN 0.395 nan 8.290 nan 0.000 0.527 310 Y N 0.273 120.622 120.300 0.081 0.000 2.519 310 Y HA 0.789 5.343 4.550 0.006 0.000 0.324 310 Y C 1.202 176.980 175.900 -0.204 0.000 1.214 310 Y CA -0.868 57.158 58.100 -0.123 0.000 1.260 310 Y CB 0.902 39.213 38.460 -0.248 0.000 1.311 310 Y HN 0.037 nan 8.280 nan 0.000 0.505 311 R N 0.480 120.793 120.500 -0.312 0.000 2.637 311 R HA 0.421 4.767 4.340 0.010 0.000 0.291 311 R C -1.911 174.040 176.300 -0.582 0.000 0.963 311 R CA -0.777 55.160 56.100 -0.271 0.000 0.901 311 R CB 1.635 31.875 30.300 -0.100 0.000 1.160 311 R HN 0.689 nan 8.270 nan 0.000 0.457 312 W N 1.004 122.393 121.300 0.148 0.000 3.032 312 W HA 0.479 5.145 4.660 0.011 0.000 0.335 312 W C -0.213 176.461 176.519 0.259 0.000 1.154 312 W CA -0.801 56.663 57.345 0.198 0.000 1.204 312 W CB 1.448 30.956 29.460 0.080 0.000 1.416 312 W HN 0.160 nan 8.180 nan 0.000 0.521 313 R N 2.105 122.941 120.500 0.560 0.000 2.439 313 R HA 0.336 4.682 4.340 0.010 0.000 0.310 313 R C -0.411 176.164 176.300 0.459 0.000 0.955 313 R CA -1.159 55.197 56.100 0.427 0.000 0.853 313 R CB 2.216 32.683 30.300 0.278 0.000 1.171 313 R HN 0.392 nan 8.270 nan 0.000 0.449 314 K N 2.542 123.111 120.400 0.281 0.000 2.350 314 K HA -0.000 4.326 4.320 0.010 0.000 0.279 314 K C 0.005 176.632 176.600 0.046 0.000 1.027 314 K CA 0.158 56.365 56.287 -0.132 0.000 0.969 314 K CB 0.467 32.782 32.500 -0.308 0.000 0.954 314 K HN 0.647 nan 8.250 nan 0.000 0.474 315 Y N 0.968 121.234 120.300 -0.057 0.000 2.499 315 Y HA 0.459 5.015 4.550 0.010 0.000 0.253 315 Y C 0.228 176.114 175.900 -0.024 0.000 1.105 315 Y CA -0.285 57.810 58.100 -0.008 0.000 1.240 315 Y CB 0.792 39.270 38.460 0.029 0.000 1.289 315 Y HN 0.572 nan 8.280 nan 0.000 0.534 316 G N 0.209 108.814 108.800 -0.326 0.000 2.441 316 G HA2 0.544 4.511 3.960 0.010 0.000 0.294 316 G HA3 0.544 4.511 3.960 0.010 0.000 0.294 316 G C -2.193 172.628 174.900 -0.132 0.000 1.393 316 G CA -1.069 43.914 45.100 -0.194 0.000 0.796 316 G HN 0.098 nan 8.290 nan 0.000 0.494 317 Q N -0.464 119.317 119.800 -0.031 0.000 2.379 317 Q HA 0.531 4.878 4.340 0.010 0.000 0.278 317 Q C -1.195 174.845 176.000 0.067 0.000 1.068 317 Q CA -1.002 54.825 55.803 0.040 0.000 0.816 317 Q CB 3.110 31.841 28.738 -0.012 0.000 1.387 317 Q HN 0.347 nan 8.270 nan 0.000 0.413 318 K N 0.817 121.291 120.400 0.123 0.000 2.435 318 K HA 0.432 4.759 4.320 0.010 0.000 0.251 318 K C -0.484 176.134 176.600 0.030 0.000 0.954 318 K CA -0.600 55.730 56.287 0.073 0.000 0.820 318 K CB 2.157 34.730 32.500 0.122 0.000 1.292 318 K HN 0.844 nan 8.250 nan 0.000 0.436 319 S N -0.197 115.507 115.700 0.007 0.000 2.573 319 S HA 0.272 4.748 4.470 0.010 0.000 0.277 319 S C 0.170 174.761 174.600 -0.016 0.000 1.346 319 S CA -0.578 57.616 58.200 -0.010 0.000 1.034 319 S CB 0.558 63.747 63.200 -0.018 0.000 0.879 319 S HN 0.261 nan 8.310 nan 0.000 0.528 320 V N 2.726 122.624 119.914 -0.026 0.000 2.483 320 V HA 0.392 4.518 4.120 0.010 0.000 0.297 320 V C 0.216 176.285 176.094 -0.042 0.000 1.027 320 V CA -0.937 61.343 62.300 -0.034 0.000 0.855 320 V CB 1.533 33.338 31.823 -0.031 0.000 0.995 320 V HN 1.014 nan 8.190 nan 0.000 0.424 321 K N 3.150 123.526 120.400 -0.040 0.000 2.472 321 K HA 0.342 4.669 4.320 0.010 0.000 0.280 321 K C 1.213 177.775 176.600 -0.064 0.000 1.028 321 K CA 1.347 57.607 56.287 -0.046 0.000 1.045 321 K CB 0.153 32.632 32.500 -0.034 0.000 0.902 321 K HN 1.144 nan 8.250 nan 0.000 0.478 322 G N 1.865 110.621 108.800 -0.072 0.000 2.176 322 G HA2 -0.254 3.712 3.960 0.010 0.000 0.253 322 G HA3 -0.254 3.712 3.960 0.010 0.000 0.253 322 G C -0.072 174.769 174.900 -0.098 0.000 0.979 322 G CA 0.308 45.353 45.100 -0.091 0.000 0.641 322 G HN 0.687 nan 8.290 nan 0.000 0.530 323 S N -0.182 115.464 115.700 -0.089 0.000 2.526 323 S HA 0.713 5.190 4.470 0.010 0.000 0.293 323 S C -1.119 173.384 174.600 -0.163 0.000 1.092 323 S CA -0.636 57.512 58.200 -0.087 0.000 0.980 323 S CB 1.902 65.091 63.200 -0.018 0.000 1.048 323 S HN -0.055 nan 8.310 nan 0.000 0.483 324 P HA 0.062 nan 4.420 nan 0.000 0.222 324 P C -0.841 176.137 177.300 -0.536 0.000 1.147 324 P CA 1.100 63.874 63.100 -0.544 0.000 0.790 324 P CB -0.001 31.143 31.700 -0.926 0.000 0.780 325 Y N -0.657 119.617 120.300 -0.043 0.000 2.528 325 Y HA 0.448 5.004 4.550 0.011 0.000 0.335 325 Y C -1.928 173.945 175.900 -0.045 0.000 1.093 325 Y CA -3.148 54.928 58.100 -0.040 0.000 1.134 325 Y CB 0.212 38.649 38.460 -0.040 0.000 1.253 325 Y HN -0.189 nan 8.280 nan 0.000 0.478 326 P HA 0.251 nan 4.420 nan 0.000 0.279 326 P C -1.064 176.242 177.300 0.009 0.000 1.276 326 P CA -0.796 62.328 63.100 0.040 0.000 0.801 326 P CB 1.232 32.948 31.700 0.026 0.000 1.127 327 R N 0.461 120.934 120.500 -0.045 0.000 2.265 327 R HA 0.417 4.763 4.340 0.010 0.000 0.319 327 R C -0.705 175.479 176.300 -0.193 0.000 1.006 327 R CA -0.287 55.722 56.100 -0.151 0.000 0.880 327 R CB 0.346 30.494 30.300 -0.253 0.000 1.077 327 R HN 0.386 nan 8.270 nan 0.000 0.454 328 S N 3.407 118.970 115.700 -0.229 0.000 2.462 328 S HA 0.365 4.841 4.470 0.010 0.000 0.294 328 S C -1.366 172.955 174.600 -0.465 0.000 1.144 328 S CA -0.413 57.618 58.200 -0.283 0.000 1.088 328 S CB 0.787 63.865 63.200 -0.204 0.000 1.009 328 S HN 0.445 nan 8.310 nan 0.000 0.484 329 Y N 1.853 121.821 120.300 -0.552 0.000 2.341 329 Y HA 0.540 5.095 4.550 0.009 0.000 0.337 329 Y C -0.487 174.915 175.900 -0.830 0.000 1.014 329 Y CA -0.595 57.147 58.100 -0.596 0.000 1.111 329 Y CB 1.008 38.944 38.460 -0.873 0.000 1.194 329 Y HN 0.594 nan 8.280 nan 0.000 0.462 330 Y N 1.380 121.681 120.300 0.001 0.000 2.545 330 Y HA 0.660 5.216 4.550 0.010 0.000 0.348 330 Y C -0.227 176.029 175.900 0.594 0.000 1.002 330 Y CA -1.445 56.828 58.100 0.289 0.000 1.039 330 Y CB 1.908 40.480 38.460 0.186 0.000 1.271 330 Y HN 0.346 nan 8.280 nan 0.000 0.467 331 R N 0.487 121.461 120.500 0.791 0.000 2.664 331 R HA 0.484 4.830 4.340 0.010 0.000 0.286 331 R C -0.926 175.729 176.300 0.593 0.000 0.967 331 R CA -0.869 55.585 56.100 0.590 0.000 0.933 331 R CB 1.994 32.479 30.300 0.309 0.000 1.146 331 R HN 0.821 nan 8.270 nan 0.000 0.468 332 C N 1.886 121.422 119.300 0.392 0.000 2.634 332 C HA -0.036 4.430 4.460 0.010 0.000 0.417 332 C C 2.035 177.014 174.990 -0.019 0.000 1.334 332 C CA 0.265 59.221 59.018 -0.103 0.000 1.829 332 C CB -0.105 27.570 27.740 -0.108 0.000 2.665 332 C HN 0.974 nan 8.230 nan 0.000 0.614 333 S N 3.162 118.790 115.700 -0.120 0.000 2.562 333 S HA 0.020 4.497 4.470 0.010 0.000 0.221 333 S C 0.769 175.305 174.600 -0.107 0.000 0.975 333 S CA 0.488 58.657 58.200 -0.052 0.000 0.918 333 S CB -0.202 62.976 63.200 -0.035 0.000 0.772 333 S HN 0.865 nan 8.310 nan 0.000 0.531 334 S N 3.534 119.116 115.700 -0.196 0.000 2.531 334 S HA 0.362 4.838 4.470 0.010 0.000 0.279 334 S C -2.683 171.808 174.600 -0.180 0.000 1.305 334 S CA -1.490 56.518 58.200 -0.319 0.000 1.058 334 S CB 0.040 62.719 63.200 -0.869 0.000 0.899 334 S HN 0.163 nan 8.310 nan 0.000 0.493 335 P HA 0.187 nan 4.420 nan 0.000 0.261 335 P C 0.840 178.114 177.300 -0.043 0.000 1.183 335 P CA 0.954 64.013 63.100 -0.068 0.000 0.761 335 P CB 0.194 31.860 31.700 -0.057 0.000 0.785 336 G N 2.051 110.842 108.800 -0.014 0.000 2.179 336 G HA2 -0.294 3.673 3.960 0.010 0.000 0.260 336 G HA3 -0.294 3.673 3.960 0.010 0.000 0.260 336 G C 0.439 175.360 174.900 0.034 0.000 0.977 336 G CA -0.050 45.055 45.100 0.009 0.000 0.641 336 G HN 0.764 nan 8.290 nan 0.000 0.533 337 C N 2.739 122.067 119.300 0.046 0.000 2.585 337 C HA 0.577 5.043 4.460 0.010 0.000 0.406 337 C C 0.391 175.425 174.990 0.074 0.000 1.312 337 C CA -0.717 58.368 59.018 0.112 0.000 1.924 337 C CB 0.642 28.508 27.740 0.209 0.000 2.578 337 C HN 0.402 nan 8.230 nan 0.000 0.580 338 P HA 0.053 nan 4.420 nan 0.000 0.249 338 P C 0.127 177.453 177.300 0.043 0.000 1.229 338 P CA 0.362 63.485 63.100 0.038 0.000 0.788 338 P CB -0.110 31.603 31.700 0.022 0.000 1.072 339 V N 2.239 122.166 119.914 0.021 0.000 2.686 339 V HA 0.123 4.249 4.120 0.010 0.000 0.295 339 V C 0.849 177.093 176.094 0.250 0.000 1.055 339 V CA 0.103 62.418 62.300 0.025 0.000 1.050 339 V CB 0.499 32.140 31.823 -0.303 0.000 0.984 339 V HN 0.230 nan 8.190 nan 0.000 0.482 340 K N 4.483 125.053 120.400 0.283 0.000 2.444 340 K HA 0.867 5.193 4.320 0.010 0.000 0.252 340 K C -1.145 175.596 176.600 0.236 0.000 0.993 340 K CA -1.176 55.333 56.287 0.369 0.000 0.847 340 K CB 2.738 35.431 32.500 0.323 0.000 1.340 340 K HN 0.681 nan 8.250 nan 0.000 0.446 341 K N 0.134 120.598 120.400 0.108 0.000 2.556 341 K HA 0.410 4.736 4.320 0.010 0.000 0.274 341 K C -1.593 174.903 176.600 -0.174 0.000 0.966 341 K CA -0.971 55.141 56.287 -0.291 0.000 0.865 341 K CB 1.579 33.543 32.500 -0.894 0.000 1.444 341 K HN 0.923 nan 8.250 nan 0.000 0.433 342 H N -1.753 117.144 119.070 -0.289 0.000 2.865 342 H HA 0.739 5.302 4.556 0.012 0.000 0.372 342 H C -1.324 173.796 175.328 -0.347 0.000 1.173 342 H CA -1.116 54.706 56.048 -0.376 0.000 1.147 342 H CB 2.059 31.367 29.762 -0.755 0.000 1.805 342 H HN 0.343 nan 8.280 nan 0.000 0.553 343 V N 1.613 121.472 119.914 -0.092 0.000 2.623 343 V HA 0.418 4.544 4.120 0.010 0.000 0.304 343 V C -0.693 175.359 176.094 -0.070 0.000 1.054 343 V CA -0.753 61.487 62.300 -0.101 0.000 0.882 343 V CB 1.315 33.079 31.823 -0.098 0.000 1.002 343 V HN 1.061 nan 8.190 nan 0.000 0.424 344 E N 3.404 123.569 120.200 -0.058 0.000 2.356 344 E HA 0.648 5.004 4.350 0.010 0.000 0.275 344 E C -0.914 175.661 176.600 -0.041 0.000 0.904 344 E CA -1.173 55.200 56.400 -0.045 0.000 0.757 344 E CB 2.537 32.209 29.700 -0.046 0.000 1.232 344 E HN 0.529 nan 8.360 nan 0.000 0.442 345 R N 1.348 121.838 120.500 -0.016 0.000 2.438 345 R HA 0.195 4.541 4.340 0.010 0.000 0.287 345 R C -0.173 176.122 176.300 -0.008 0.000 1.077 345 R CA -0.156 55.935 56.100 -0.016 0.000 1.034 345 R CB 1.245 31.554 30.300 0.014 0.000 0.993 345 R HN 0.601 nan 8.270 nan 0.000 0.459 346 S N 1.219 116.900 115.700 -0.032 0.000 2.562 346 S HA -0.014 4.462 4.470 0.010 0.000 0.281 346 S C 1.039 175.612 174.600 -0.045 0.000 1.333 346 S CA 0.012 58.191 58.200 -0.034 0.000 1.052 346 S CB 0.750 63.929 63.200 -0.034 0.000 0.884 346 S HN 0.748 nan 8.310 nan 0.000 0.506 347 S N 3.265 118.889 115.700 -0.127 0.000 2.535 347 S HA 0.118 4.594 4.470 0.010 0.000 0.214 347 S C 1.191 175.637 174.600 -0.256 0.000 0.980 347 S CA -0.219 57.863 58.200 -0.196 0.000 0.907 347 S CB -0.300 62.741 63.200 -0.264 0.000 0.790 347 S HN 0.855 nan 8.310 nan 0.000 0.510 348 H N 1.059 120.116 119.070 -0.021 0.000 2.415 348 H HA 0.245 4.807 4.556 0.010 0.000 0.297 348 H C -0.206 175.114 175.328 -0.013 0.000 1.048 348 H CA 1.082 57.121 56.048 -0.016 0.000 1.365 348 H CB 0.122 29.874 29.762 -0.017 0.000 1.421 348 H HN 0.442 nan 8.280 nan 0.000 0.533 349 D N 0.434 120.887 120.400 0.089 0.000 2.323 349 D HA 0.022 4.668 4.640 0.010 0.000 0.242 349 D C 0.703 177.012 176.300 0.015 0.000 1.347 349 D CA -0.164 53.863 54.000 0.045 0.000 0.988 349 D CB 0.793 41.621 40.800 0.046 0.000 1.314 349 D HN 0.150 nan 8.370 nan 0.000 0.564 350 T N 0.291 114.851 114.554 0.010 0.000 3.163 350 T HA -0.028 4.328 4.350 0.010 0.000 0.260 350 T C 1.293 175.993 174.700 0.000 0.000 1.156 350 T CA 0.532 62.637 62.100 0.008 0.000 1.072 350 T CB -0.045 68.836 68.868 0.022 0.000 0.937 350 T HN 0.260 nan 8.240 nan 0.000 0.528 351 K N 0.438 120.838 120.400 0.001 0.000 2.439 351 K HA 0.206 4.533 4.320 0.010 0.000 0.197 351 K C 0.348 176.945 176.600 -0.006 0.000 1.041 351 K CA 0.373 56.659 56.287 -0.002 0.000 0.970 351 K CB -0.115 32.391 32.500 0.009 0.000 0.773 351 K HN 0.445 nan 8.250 nan 0.000 0.479 352 L N 1.711 122.924 121.223 -0.017 0.000 2.309 352 L HA 0.351 4.697 4.340 0.010 0.000 0.282 352 L C -0.228 176.608 176.870 -0.056 0.000 1.036 352 L CA -0.736 54.084 54.840 -0.035 0.000 0.806 352 L CB 1.231 43.245 42.059 -0.075 0.000 1.220 352 L HN -0.042 nan 8.230 nan 0.000 0.429 353 L N 4.242 125.436 121.223 -0.049 0.000 2.295 353 L HA 0.461 4.807 4.340 0.010 0.000 0.285 353 L C -0.492 176.331 176.870 -0.077 0.000 1.035 353 L CA -0.657 54.146 54.840 -0.063 0.000 0.806 353 L CB 1.747 43.776 42.059 -0.050 0.000 1.214 353 L HN 0.416 nan 8.230 nan 0.000 0.426 354 I N 2.583 123.094 120.570 -0.098 0.000 2.355 354 I HA 0.285 4.461 4.170 0.010 0.000 0.288 354 I C 0.030 176.093 176.117 -0.089 0.000 0.999 354 I CA -0.197 61.046 61.300 -0.094 0.000 1.163 354 I CB 1.287 39.210 38.000 -0.127 0.000 1.316 354 I HN 0.473 nan 8.210 nan 0.000 0.454 355 T N 4.941 119.435 114.554 -0.101 0.000 2.797 355 T HA 0.461 4.817 4.350 0.010 0.000 0.279 355 T C 0.207 174.702 174.700 -0.341 0.000 0.991 355 T CA -0.347 61.568 62.100 -0.308 0.000 0.979 355 T CB 1.393 70.013 68.868 -0.413 0.000 0.943 355 T HN 0.491 nan 8.240 nan 0.000 0.444 356 T N 3.904 118.123 114.554 -0.558 0.000 2.809 356 T HA 0.449 4.805 4.350 0.010 0.000 0.296 356 T C -0.881 173.476 174.700 -0.571 0.000 1.015 356 T CA -0.467 61.337 62.100 -0.495 0.000 0.954 356 T CB 0.139 68.635 68.868 -0.620 0.000 0.950 356 T HN 0.388 nan 8.240 nan 0.000 0.450 357 Y N 1.673 121.844 120.300 -0.215 0.000 2.352 357 Y HA 0.573 5.131 4.550 0.013 0.000 0.326 357 Y C 0.703 176.547 175.900 -0.093 0.000 1.166 357 Y CA -0.974 57.035 58.100 -0.151 0.000 1.182 357 Y CB 1.226 39.627 38.460 -0.098 0.000 1.216 357 Y HN 0.540 nan 8.280 nan 0.000 0.474 358 E N 1.019 121.285 120.200 0.110 0.000 2.256 358 E HA 0.623 4.979 4.350 0.010 0.000 0.268 358 E C -0.474 176.155 176.600 0.048 0.000 0.877 358 E CA -0.205 56.238 56.400 0.072 0.000 0.757 358 E CB 1.590 31.336 29.700 0.077 0.000 1.183 358 E HN 0.883 nan 8.360 nan 0.000 0.418 359 G N 2.811 111.615 108.800 0.006 0.000 2.612 359 G HA2 -0.111 3.855 3.960 0.010 0.000 0.686 359 G HA3 -0.111 3.855 3.960 0.010 0.000 0.686 359 G C -1.289 173.545 174.900 -0.110 0.000 1.274 359 G CA -0.748 44.332 45.100 -0.035 0.000 0.849 359 G HN 0.486 nan 8.290 nan 0.000 0.595 360 K N 0.804 121.134 120.400 -0.115 0.000 2.292 360 K HA 0.457 4.783 4.320 0.010 0.000 0.257 360 K C -0.034 176.469 176.600 -0.163 0.000 0.940 360 K CA -0.990 55.211 56.287 -0.142 0.000 0.811 360 K CB 1.226 33.689 32.500 -0.062 0.000 1.120 360 K HN 0.573 nan 8.250 nan 0.000 0.428 361 H N 2.308 121.291 119.070 -0.145 0.000 2.928 361 H HA -0.050 4.508 4.556 0.003 0.000 0.338 361 H C 0.233 175.478 175.328 -0.139 0.000 1.047 361 H CA 0.571 56.489 56.048 -0.216 0.000 1.435 361 H CB 0.850 30.294 29.762 -0.529 0.000 1.428 361 H HN 0.736 nan 8.280 nan 0.000 0.590 362 D N 1.726 122.198 120.400 0.120 0.000 2.460 362 D HA 0.006 4.652 4.640 0.010 0.000 0.229 362 D C 0.025 176.426 176.300 0.168 0.000 1.170 362 D CA -0.333 53.738 54.000 0.119 0.000 0.827 362 D CB -0.299 40.573 40.800 0.121 0.000 0.973 362 D HN 0.765 nan 8.370 nan 0.000 0.496 363 H N -3.526 115.597 119.070 0.088 0.000 3.003 363 H HA 0.424 4.985 4.556 0.008 0.000 0.327 363 H C -1.266 174.100 175.328 0.064 0.000 1.353 363 H CA -1.053 55.029 56.048 0.056 0.000 1.142 363 H CB 0.445 30.230 29.762 0.038 0.000 1.864 363 H HN -0.279 nan 8.280 nan 0.000 0.529 364 D N 1.418 121.843 120.400 0.041 0.000 2.358 364 D HA 0.094 4.740 4.640 0.010 0.000 0.244 364 D C 0.426 176.722 176.300 -0.006 0.000 1.163 364 D CA -0.217 53.772 54.000 -0.019 0.000 0.945 364 D CB 0.883 41.677 40.800 -0.010 0.000 1.152 364 D HN 0.465 nan 8.370 nan 0.000 0.451 365 M N 1.962 121.428 119.600 -0.223 0.000 2.255 365 M HA -0.003 4.483 4.480 0.010 0.000 0.356 365 M C -1.883 174.292 176.300 -0.208 0.000 1.338 365 M CA -0.600 54.406 55.300 -0.490 0.000 0.962 365 M CB 0.072 32.326 32.600 -0.577 0.000 1.877 365 M HN 0.067 nan 8.290 nan 0.000 0.463 366 P HA 0.234 nan 4.420 nan 0.000 0.272 366 P C -2.589 174.652 177.300 -0.098 0.000 1.223 366 P CA -0.981 62.067 63.100 -0.087 0.000 0.784 366 P CB -0.628 31.019 31.700 -0.088 0.000 0.923 367 P HA 0.300 nan 4.420 nan 0.000 0.274 367 P C -0.478 176.788 177.300 -0.057 0.000 1.231 367 P CA 0.609 63.672 63.100 -0.060 0.000 0.790 367 P CB 0.664 32.337 31.700 -0.044 0.000 0.951 368 G N 0.000 108.769 108.800 -0.052 0.000 5.446 368 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 368 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 368 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 368 G HN 0.000 nan 8.290 nan 0.000 0.925