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 2wdn_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.426 177.584 -0.263 0.000 1.274 2 A CA 0.000 51.898 52.037 -0.232 0.000 0.836 2 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 3 H N 0.660 119.731 119.070 0.001 0.000 2.467 3 H HA 0.456 5.012 4.556 0.000 0.000 0.331 3 H C 0.488 175.817 175.328 0.001 0.000 1.120 3 H CA -0.140 55.908 56.048 0.001 0.000 1.270 3 H CB 2.013 31.776 29.762 0.001 0.000 1.466 3 H HN 0.715 nan 8.280 nan 0.000 0.504 4 K N 0.991 121.470 120.400 0.131 0.000 2.287 4 K HA 0.016 4.336 4.320 0.000 0.000 0.199 4 K C -0.376 176.255 176.600 0.051 0.000 1.061 4 K CA 0.135 56.463 56.287 0.068 0.000 0.976 4 K CB 0.523 33.050 32.500 0.045 0.000 0.898 4 K HN 0.466 nan 8.250 nan 0.000 0.492 5 K N 0.270 120.698 120.400 0.045 0.000 6.900 5 K HA -0.095 4.225 4.320 0.000 0.000 0.714 5 K C -0.136 176.474 176.600 0.016 0.000 2.527 5 K CA 0.711 57.011 56.287 0.021 0.000 1.868 5 K CB -1.291 31.220 32.500 0.018 0.000 2.325 5 K HN 0.482 nan 8.250 nan 0.000 0.231 6 G N 1.687 110.493 108.800 0.009 0.000 2.699 6 G HA2 0.510 4.470 3.960 0.000 0.000 0.246 6 G HA3 0.510 4.470 3.960 0.000 0.000 0.246 6 G C 0.511 175.415 174.900 0.006 0.000 1.219 6 G CA -0.164 44.941 45.100 0.008 0.000 0.866 6 G HN 0.470 nan 8.290 nan 0.000 0.572 7 L N -1.021 120.206 121.223 0.006 0.000 2.741 7 L HA 0.641 4.981 4.340 0.000 0.000 0.285 7 L C 0.438 177.311 176.870 0.005 0.000 0.846 7 L CA -0.401 54.442 54.840 0.005 0.000 1.101 7 L CB 0.278 42.341 42.059 0.007 0.000 1.649 7 L HN 1.476 nan 8.230 nan 0.000 0.341 8 G N 0.526 109.329 108.800 0.005 0.000 2.999 8 G HA2 0.311 4.271 3.960 0.000 0.000 0.686 8 G HA3 0.311 4.271 3.960 0.000 0.000 0.686 8 G C -0.343 174.560 174.900 0.004 0.000 1.057 8 G CA 0.515 45.617 45.100 0.004 0.000 0.784 8 G HN 1.606 nan 8.290 nan 0.000 0.575 9 S N -0.388 115.314 115.700 0.004 0.000 4.321 9 S HA 0.823 5.293 4.470 0.000 0.000 0.255 9 S C 0.301 174.903 174.600 0.003 0.000 1.076 9 S CA 0.665 58.867 58.200 0.003 0.000 1.463 9 S CB -0.059 63.142 63.200 0.003 0.000 1.743 9 S HN 3.153 nan 8.310 nan 0.000 0.333 10 T N 0.989 115.545 114.554 0.003 0.000 0.541 10 T HA 0.020 4.370 4.350 0.000 0.000 0.774 10 T C -0.095 174.607 174.700 0.004 0.000 0.992 10 T CA 0.307 62.409 62.100 0.004 0.000 4.077 10 T CB -0.897 67.974 68.868 0.004 0.000 2.303 10 T HN 0.987 nan 8.240 nan 0.000 0.398 11 R N 0.315 120.817 120.500 0.004 0.000 2.504 11 R HA 0.157 4.497 4.340 0.000 0.000 0.341 11 R C 0.804 177.107 176.300 0.004 0.000 0.905 11 R CA -0.516 55.586 56.100 0.004 0.000 1.133 11 R CB 0.262 30.564 30.300 0.004 0.000 1.704 11 R HN 0.552 nan 8.270 nan 0.000 0.503 12 N N 0.914 119.617 118.700 0.004 0.000 2.525 12 N HA 0.095 4.835 4.740 0.000 0.000 0.270 12 N C 0.743 176.256 175.510 0.005 0.000 1.324 12 N CA 0.648 53.701 53.050 0.005 0.000 0.849 12 N CB -0.690 37.800 38.487 0.005 0.000 1.130 12 N HN 0.077 nan 8.380 nan 0.000 0.417 13 G N 1.045 109.848 108.800 0.005 0.000 2.306 13 G HA2 -0.275 3.685 3.960 0.000 0.000 0.274 13 G HA3 -0.275 3.685 3.960 0.000 0.000 0.274 13 G C -0.064 174.839 174.900 0.005 0.000 0.890 13 G CA 0.812 45.915 45.100 0.005 0.000 1.298 13 G HN 0.637 nan 8.290 nan 0.000 0.445 14 R N 0.165 120.669 120.500 0.006 0.000 2.629 14 R HA 0.584 4.924 4.340 0.000 0.000 0.266 14 R C -2.111 174.194 176.300 0.007 0.000 1.051 14 R CA -0.699 55.405 56.100 0.006 0.000 0.895 14 R CB 1.776 32.080 30.300 0.006 0.000 1.246 14 R HN 0.322 nan 8.270 nan 0.000 0.459 15 D N 0.968 121.372 120.400 0.007 0.000 2.625 15 D HA 0.077 4.717 4.640 0.000 0.000 0.203 15 D C -1.182 175.124 176.300 0.009 0.000 1.230 15 D CA -0.194 53.811 54.000 0.009 0.000 0.784 15 D CB 1.514 42.319 40.800 0.009 0.000 1.936 15 D HN 0.518 nan 8.370 nan 0.000 0.522 16 S N 2.696 118.402 115.700 0.010 0.000 2.558 16 S HA 0.129 4.599 4.470 0.000 0.000 0.291 16 S C 0.299 174.905 174.600 0.011 0.000 1.306 16 S CA -0.498 57.708 58.200 0.010 0.000 1.056 16 S CB 0.488 63.695 63.200 0.012 0.000 0.836 16 S HN 0.459 nan 8.310 nan 0.000 0.504 17 Q N 1.915 121.721 119.800 0.010 0.000 2.313 17 Q HA 0.501 4.841 4.340 0.000 0.000 0.266 17 Q C 0.311 176.318 176.000 0.012 0.000 0.989 17 Q CA -0.492 55.317 55.803 0.010 0.000 0.890 17 Q CB 0.272 29.015 28.738 0.008 0.000 1.200 17 Q HN 0.889 nan 8.270 nan 0.000 0.396 18 A N 3.320 126.148 122.820 0.013 0.000 2.609 18 A HA -0.068 4.252 4.320 0.000 0.000 0.232 18 A C 0.296 177.889 177.584 0.016 0.000 1.041 18 A CA 0.027 52.074 52.037 0.016 0.000 0.753 18 A CB 0.174 19.183 19.000 0.016 0.000 0.966 18 A HN 0.687 nan 8.150 nan 0.000 0.510 19 K N 1.839 122.251 120.400 0.019 0.000 2.493 19 K HA 0.056 4.376 4.320 0.000 0.000 0.207 19 K C -0.037 176.575 176.600 0.019 0.000 1.033 19 K CA -0.276 56.022 56.287 0.019 0.000 1.161 19 K CB 0.062 32.576 32.500 0.024 0.000 0.873 19 K HN 0.722 nan 8.250 nan 0.000 0.491 20 R N 0.437 120.948 120.500 0.018 0.000 2.879 20 R HA -0.209 4.131 4.340 0.000 0.000 0.241 20 R C -0.259 176.052 176.300 0.018 0.000 0.845 20 R CA 0.559 56.669 56.100 0.017 0.000 0.599 20 R CB -3.145 27.163 30.300 0.012 0.000 1.213 20 R HN 0.241 nan 8.270 nan 0.000 0.510 21 L N -0.232 121.006 121.223 0.025 0.000 2.375 21 L HA 0.848 5.188 4.340 0.000 0.000 0.268 21 L C 1.328 178.213 176.870 0.025 0.000 1.058 21 L CA 0.114 54.971 54.840 0.028 0.000 0.803 21 L CB 1.817 43.900 42.059 0.041 0.000 1.212 21 L HN 0.715 nan 8.230 nan 0.000 0.451 22 G N 0.072 108.879 108.800 0.012 0.000 2.357 22 G HA2 0.099 4.059 3.960 0.000 0.000 0.289 22 G HA3 0.099 4.059 3.960 0.000 0.000 0.289 22 G C -1.661 173.196 174.900 -0.072 0.000 1.302 22 G CA -0.959 44.142 45.100 0.002 0.000 0.936 22 G HN 0.324 nan 8.290 nan 0.000 0.513 23 V N 1.795 121.654 119.914 -0.092 0.000 2.408 23 V HA 0.333 4.453 4.120 0.000 0.000 0.267 23 V C 0.781 176.665 176.094 -0.350 0.000 1.047 23 V CA -0.143 62.023 62.300 -0.223 0.000 0.937 23 V CB 1.382 33.112 31.823 -0.154 0.000 0.999 23 V HN 0.638 nan 8.190 nan 0.000 0.472 24 K N 3.822 124.053 120.400 -0.282 0.000 2.404 24 K HA 0.271 4.591 4.320 0.000 0.000 0.194 24 K C 0.443 176.843 176.600 -0.333 0.000 1.023 24 K CA 0.177 56.308 56.287 -0.259 0.000 1.094 24 K CB 0.164 32.589 32.500 -0.125 0.000 0.841 24 K HN 0.399 nan 8.250 nan 0.000 0.523 25 R N -0.237 120.008 120.500 -0.426 0.000 2.626 25 R HA 0.345 4.685 4.340 0.000 0.000 0.274 25 R C -1.079 175.046 176.300 -0.292 0.000 1.031 25 R CA -0.658 55.263 56.100 -0.299 0.000 0.898 25 R CB 0.907 31.160 30.300 -0.079 0.000 1.222 25 R HN -0.056 nan 8.270 nan 0.000 0.455 26 Y N 0.016 120.383 120.300 0.112 0.000 2.528 26 Y HA 0.295 4.845 4.550 0.000 0.000 0.335 26 Y C 0.907 176.891 175.900 0.140 0.000 1.093 26 Y CA -0.951 57.179 58.100 0.050 0.000 1.134 26 Y CB 1.363 39.765 38.460 -0.097 0.000 1.253 26 Y HN 0.487 nan 8.280 nan 0.000 0.478 27 E N 0.880 121.250 120.200 0.284 0.000 2.729 27 E HA 0.168 4.518 4.350 0.000 0.000 0.246 27 E C 0.752 177.455 176.600 0.171 0.000 0.984 27 E CA 1.447 58.029 56.400 0.303 0.000 0.951 27 E CB -0.288 29.541 29.700 0.215 0.000 0.914 27 E HN 0.905 nan 8.360 nan 0.000 0.509 28 G N 3.677 112.571 108.800 0.156 0.000 2.391 28 G HA2 -0.252 3.708 3.960 0.000 0.000 0.204 28 G HA3 -0.252 3.708 3.960 0.000 0.000 0.204 28 G C -0.021 174.936 174.900 0.095 0.000 1.012 28 G CA -0.095 45.068 45.100 0.104 0.000 0.651 28 G HN 0.568 nan 8.290 nan 0.000 0.494 29 Q N 0.746 120.615 119.800 0.114 0.000 2.352 29 Q HA 0.528 4.868 4.340 0.000 0.000 0.260 29 Q C 0.145 176.187 176.000 0.071 0.000 0.976 29 Q CA -0.247 55.609 55.803 0.088 0.000 0.881 29 Q CB 2.240 31.034 28.738 0.093 0.000 1.235 29 Q HN 0.183 nan 8.270 nan 0.000 0.419 30 V N 3.862 123.809 119.914 0.054 0.000 2.488 30 V HA 0.215 4.335 4.120 0.000 0.000 0.277 30 V C 0.077 176.194 176.094 0.039 0.000 1.046 30 V CA -0.279 62.048 62.300 0.045 0.000 0.986 30 V CB 0.684 32.528 31.823 0.036 0.000 0.989 30 V HN 0.581 nan 8.190 nan 0.000 0.475 31 V N 3.643 123.580 119.914 0.038 0.000 2.960 31 V HA 0.735 4.855 4.120 0.000 0.000 0.315 31 V C -0.316 175.798 176.094 0.034 0.000 1.087 31 V CA -1.219 61.101 62.300 0.034 0.000 0.982 31 V CB 2.045 33.889 31.823 0.034 0.000 1.039 31 V HN 0.774 nan 8.190 nan 0.000 0.437 32 R N 1.411 121.930 120.500 0.032 0.000 2.758 32 R HA 0.794 5.134 4.340 0.000 0.000 0.265 32 R C -0.007 176.320 176.300 0.045 0.000 1.016 32 R CA -0.355 55.764 56.100 0.032 0.000 1.040 32 R CB 1.820 32.134 30.300 0.023 0.000 1.152 32 R HN 1.087 nan 8.270 nan 0.000 0.503 33 A N 0.774 123.622 122.820 0.047 0.000 2.548 33 A HA 0.387 4.707 4.320 0.000 0.000 0.247 33 A C 1.121 178.743 177.584 0.064 0.000 1.067 33 A CA 1.146 53.225 52.037 0.069 0.000 0.757 33 A CB -0.560 18.474 19.000 0.056 0.000 0.996 33 A HN 0.923 nan 8.150 nan 0.000 0.504 34 G N 2.319 111.185 108.800 0.109 0.000 2.561 34 G HA2 -0.221 3.740 3.960 0.000 0.000 0.203 34 G HA3 -0.221 3.740 3.960 0.000 0.000 0.203 34 G C 0.282 175.215 174.900 0.055 0.000 1.101 34 G CA -0.090 45.032 45.100 0.036 0.000 0.711 34 G HN 0.853 nan 8.290 nan 0.000 0.511 35 N N 1.837 120.574 118.700 0.061 0.000 2.131 35 N HA 0.121 4.861 4.740 0.000 0.000 0.276 35 N C 0.359 175.929 175.510 0.100 0.000 1.295 35 N CA 1.292 54.373 53.050 0.052 0.000 0.818 35 N CB 0.981 39.491 38.487 0.039 0.000 1.049 35 N HN 0.801 nan 8.380 nan 0.000 0.484 36 I N 1.730 122.340 120.570 0.067 0.000 2.519 36 I HA 0.088 4.258 4.170 0.000 0.000 0.287 36 I C 0.655 176.791 176.117 0.032 0.000 1.047 36 I CA 0.038 61.402 61.300 0.106 0.000 1.381 36 I CB 0.775 38.812 38.000 0.062 0.000 1.417 36 I HN 0.474 nan 8.210 nan 0.000 0.540 37 L N 5.401 126.630 121.223 0.011 0.000 2.388 37 L HA 0.406 4.746 4.340 0.000 0.000 0.209 37 L C -0.056 176.735 176.870 -0.132 0.000 1.061 37 L CA 0.135 54.931 54.840 -0.074 0.000 0.834 37 L CB 0.095 42.090 42.059 -0.108 0.000 1.029 37 L HN 0.483 nan 8.230 nan 0.000 0.473 38 V N 0.446 120.291 119.914 -0.115 0.000 2.777 38 V HA 0.387 4.507 4.120 0.000 0.000 0.306 38 V C -0.757 175.303 176.094 -0.057 0.000 1.112 38 V CA -0.707 61.499 62.300 -0.156 0.000 0.917 38 V CB 2.629 34.257 31.823 -0.324 0.000 1.018 38 V HN 0.089 nan 8.190 nan 0.000 0.426 39 R N 4.066 124.542 120.500 -0.039 0.000 2.471 39 R HA 0.344 4.684 4.340 0.000 0.000 0.292 39 R C -0.136 176.187 176.300 0.039 0.000 1.192 39 R CA -0.271 55.840 56.100 0.018 0.000 1.257 39 R CB 1.167 31.475 30.300 0.013 0.000 1.130 39 R HN 0.892 nan 8.270 nan 0.000 0.558 40 Q N 0.691 120.536 119.800 0.076 0.000 2.235 40 Q HA 0.393 4.733 4.340 0.000 0.000 0.256 40 Q C 0.234 176.324 176.000 0.150 0.000 0.951 40 Q CA -0.913 54.950 55.803 0.099 0.000 0.890 40 Q CB 1.470 30.264 28.738 0.094 0.000 1.279 40 Q HN 0.049 nan 8.270 nan 0.000 0.444 41 R N 1.829 122.396 120.500 0.113 0.000 2.075 41 R HA 0.026 4.366 4.340 0.000 0.000 0.230 41 R C 1.271 177.677 176.300 0.177 0.000 1.140 41 R CA 1.787 57.967 56.100 0.133 0.000 0.928 41 R CB -1.035 29.312 30.300 0.079 0.000 0.834 41 R HN 0.773 nan 8.270 nan 0.000 0.429 42 G N -1.579 107.187 108.800 -0.057 0.000 3.194 42 G HA2 0.173 4.133 3.960 0.000 0.000 0.160 42 G HA3 0.173 4.133 3.960 0.000 0.000 0.160 42 G C -0.529 173.793 174.900 -0.964 0.000 1.267 42 G CA 0.025 44.843 45.100 -0.470 0.000 0.962 42 G HN 0.212 nan 8.290 nan 0.000 0.612 43 T N 0.286 114.351 114.554 -0.815 0.000 3.213 43 T HA 0.250 4.600 4.350 0.000 0.000 0.240 43 T C 1.543 176.102 174.700 -0.236 0.000 1.033 43 T CA -0.245 61.514 62.100 -0.569 0.000 1.087 43 T CB -0.549 68.027 68.868 -0.487 0.000 1.119 43 T HN 0.351 nan 8.240 nan 0.000 0.571 44 R N 0.476 120.915 120.500 -0.101 0.000 2.303 44 R HA 0.049 4.389 4.340 0.000 0.000 0.225 44 R C -0.586 175.700 176.300 -0.023 0.000 1.114 44 R CA 0.910 57.011 56.100 0.002 0.000 1.007 44 R CB 0.066 30.468 30.300 0.170 0.000 0.861 44 R HN 0.367 nan 8.270 nan 0.000 0.471 45 F N 0.070 119.943 119.950 -0.128 0.000 2.730 45 F HA 0.294 4.821 4.527 0.000 0.000 0.335 45 F C -0.440 175.221 175.800 -0.231 0.000 1.212 45 F CA -1.090 56.832 58.000 -0.130 0.000 1.016 45 F CB 1.359 40.310 39.000 -0.081 0.000 1.290 45 F HN -0.384 nan 8.300 nan 0.000 0.495 46 K N 4.639 124.885 120.400 -0.257 0.000 2.295 46 K HA 0.285 4.605 4.320 0.000 0.000 0.270 46 K C -2.467 173.914 176.600 -0.365 0.000 1.011 46 K CA -1.514 54.498 56.287 -0.458 0.000 0.953 46 K CB 0.464 32.366 32.500 -0.997 0.000 0.956 46 K HN 0.204 nan 8.250 nan 0.000 0.477 47 P HA 0.038 nan 4.420 nan 0.000 0.276 47 P C -0.436 176.849 177.300 -0.025 0.000 1.230 47 P CA -0.120 62.904 63.100 -0.127 0.000 0.776 47 P CB 1.375 32.991 31.700 -0.140 0.000 0.888 48 G N 2.841 111.708 108.800 0.111 0.000 3.039 48 G HA2 0.288 4.248 3.960 0.000 0.000 0.159 48 G HA3 0.288 4.248 3.960 0.000 0.000 0.159 48 G C -0.674 174.170 174.900 -0.094 0.000 1.284 48 G CA -0.843 44.353 45.100 0.161 0.000 0.996 48 G HN 0.345 nan 8.290 nan 0.000 0.592 49 K N 1.775 121.950 120.400 -0.375 0.000 2.367 49 K HA 0.005 4.325 4.320 0.000 0.000 0.275 49 K C -0.300 176.253 176.600 -0.078 0.000 1.125 49 K CA 0.416 56.568 56.287 -0.224 0.000 1.133 49 K CB -0.106 32.240 32.500 -0.257 0.000 0.875 49 K HN 0.455 nan 8.250 nan 0.000 0.467 50 N N 0.477 119.135 118.700 -0.069 0.000 2.783 50 N HA -0.159 4.581 4.740 0.000 0.000 0.247 50 N C -1.389 174.077 175.510 -0.074 0.000 1.089 50 N CA 0.710 53.730 53.050 -0.050 0.000 0.690 50 N CB -0.994 37.481 38.487 -0.020 0.000 0.991 50 N HN 0.191 nan 8.380 nan 0.000 0.552 51 V N -0.426 119.416 119.914 -0.121 0.000 2.569 51 V HA 0.731 4.851 4.120 0.000 0.000 0.301 51 V C 0.726 176.616 176.094 -0.339 0.000 1.044 51 V CA -0.626 61.547 62.300 -0.213 0.000 0.874 51 V CB 2.056 33.793 31.823 -0.144 0.000 1.002 51 V HN 0.278 nan 8.190 nan 0.000 0.424 52 G N 4.542 112.932 108.800 -0.684 0.000 2.388 52 G HA2 0.768 4.728 3.960 0.000 0.000 0.330 52 G HA3 0.768 4.728 3.960 0.000 0.000 0.330 52 G C -0.677 173.605 174.900 -1.030 0.000 1.142 52 G CA -0.769 43.864 45.100 -0.779 0.000 0.908 52 G HN 0.801 nan 8.290 nan 0.000 0.473 53 M N 1.726 121.097 119.600 -0.381 0.000 2.528 53 M HA 0.821 5.301 4.480 0.000 0.000 0.321 53 M C 0.223 176.598 176.300 0.124 0.000 1.153 53 M CA -0.726 54.517 55.300 -0.095 0.000 0.951 53 M CB 2.288 34.888 32.600 -0.000 0.000 1.705 53 M HN 0.542 nan 8.290 nan 0.000 0.451 54 G N 1.416 110.362 108.800 0.242 0.000 2.671 54 G HA2 0.468 4.428 3.960 0.000 0.000 0.275 54 G HA3 0.468 4.428 3.960 0.000 0.000 0.275 54 G C 0.166 175.078 174.900 0.020 0.000 1.368 54 G CA -1.021 44.181 45.100 0.170 0.000 1.044 54 G HN 0.899 nan 8.290 nan 0.000 0.543 55 R N 0.031 120.507 120.500 -0.040 0.000 2.133 55 R HA -0.170 4.170 4.340 0.000 0.000 0.245 55 R C 1.893 178.010 176.300 -0.306 0.000 1.137 55 R CA 2.054 58.064 56.100 -0.150 0.000 0.947 55 R CB -0.315 29.924 30.300 -0.101 0.000 0.865 55 R HN 0.672 nan 8.270 nan 0.000 0.437 56 D N -0.799 119.489 120.400 -0.186 0.000 2.349 56 D HA -0.119 4.521 4.640 0.000 0.000 0.224 56 D C 0.029 176.290 176.300 -0.066 0.000 1.029 56 D CA 0.237 54.129 54.000 -0.180 0.000 0.879 56 D CB 0.003 40.783 40.800 -0.033 0.000 0.906 56 D HN 0.284 nan 8.370 nan 0.000 0.528 57 F N -1.026 118.944 119.950 0.034 0.000 2.306 57 F HA -0.190 4.337 4.527 0.000 0.000 0.320 57 F C 0.148 175.967 175.800 0.032 0.000 0.610 57 F CA 0.161 58.177 58.000 0.028 0.000 1.806 57 F CB -2.662 36.352 39.000 0.024 0.000 2.328 57 F HN -0.149 nan 8.300 nan 0.000 0.281 58 T N 3.705 118.380 114.554 0.203 0.000 2.799 58 T HA 0.531 4.881 4.350 0.000 0.000 0.296 58 T C 0.538 175.345 174.700 0.178 0.000 0.947 58 T CA -0.136 62.063 62.100 0.165 0.000 1.141 58 T CB 0.493 69.449 68.868 0.146 0.000 0.891 58 T HN 0.132 nan 8.240 nan 0.000 0.533 59 L N 5.373 126.640 121.223 0.074 0.000 2.292 59 L HA 0.698 5.038 4.340 0.000 0.000 0.284 59 L C -0.252 176.623 176.870 0.007 0.000 1.065 59 L CA -0.948 53.858 54.840 -0.056 0.000 0.806 59 L CB 0.335 42.325 42.059 -0.115 0.000 1.175 59 L HN 0.615 nan 8.230 nan 0.000 0.431 60 F N 0.518 120.448 119.950 -0.033 0.000 2.599 60 F HA 0.876 5.403 4.527 0.000 0.000 0.311 60 F C 0.014 175.797 175.800 -0.027 0.000 1.076 60 F CA -1.397 56.582 58.000 -0.035 0.000 0.937 60 F CB 0.961 39.946 39.000 -0.025 0.000 1.282 60 F HN 0.505 nan 8.300 nan 0.000 0.460 61 A N 2.138 125.049 122.820 0.152 0.000 2.520 61 A HA 0.428 4.748 4.320 0.000 0.000 0.235 61 A C 0.257 177.934 177.584 0.155 0.000 1.065 61 A CA -0.190 51.894 52.037 0.079 0.000 0.764 61 A CB 0.135 19.183 19.000 0.079 0.000 1.002 61 A HN 1.018 nan 8.150 nan 0.000 0.502 62 L N 1.297 122.554 121.223 0.056 0.000 2.672 62 L HA 0.235 4.575 4.340 0.000 0.000 0.236 62 L C -0.047 176.862 176.870 0.067 0.000 1.092 62 L CA 0.261 55.150 54.840 0.083 0.000 0.887 62 L CB 0.575 42.636 42.059 0.003 0.000 1.168 62 L HN 0.716 nan 8.230 nan 0.000 0.502 63 V N -5.190 114.752 119.914 0.048 0.000 3.120 63 V HA 0.463 4.583 4.120 0.000 0.000 0.303 63 V C -1.457 174.659 176.094 0.036 0.000 1.238 63 V CA -1.084 61.239 62.300 0.038 0.000 1.008 63 V CB 2.016 33.854 31.823 0.025 0.000 1.064 63 V HN -0.100 nan 8.190 nan 0.000 0.434 64 D N 2.424 122.844 120.400 0.032 0.000 2.349 64 D HA 0.593 5.233 4.640 0.000 0.000 0.266 64 D C 0.569 176.887 176.300 0.029 0.000 1.293 64 D CA 1.866 55.884 54.000 0.030 0.000 0.926 64 D CB 0.894 41.709 40.800 0.025 0.000 1.090 64 D HN 1.134 nan 8.370 nan 0.000 0.502 65 G N 0.466 109.286 108.800 0.033 0.000 2.827 65 G HA2 0.537 4.497 3.960 0.000 0.000 0.202 65 G HA3 0.537 4.497 3.960 0.000 0.000 0.202 65 G C -1.297 173.628 174.900 0.042 0.000 1.185 65 G CA -0.406 44.715 45.100 0.035 0.000 0.920 65 G HN 0.296 nan 8.290 nan 0.000 0.550 66 V N 0.335 120.279 119.914 0.049 0.000 2.789 66 V HA 0.527 4.647 4.120 0.000 0.000 0.311 66 V C -0.235 175.903 176.094 0.074 0.000 1.073 66 V CA -0.702 61.635 62.300 0.061 0.000 0.921 66 V CB 1.836 33.696 31.823 0.061 0.000 1.009 66 V HN 0.554 nan 8.190 nan 0.000 0.426 67 V N 4.356 124.325 119.914 0.093 0.000 2.455 67 V HA 0.312 4.432 4.120 0.000 0.000 0.273 67 V C 0.250 176.445 176.094 0.169 0.000 1.045 67 V CA -0.224 62.144 62.300 0.112 0.000 0.976 67 V CB 0.788 32.703 31.823 0.154 0.000 0.993 67 V HN 1.039 nan 8.190 nan 0.000 0.475 68 E N 4.562 124.832 120.200 0.117 0.000 2.191 68 E HA 0.523 4.873 4.350 0.000 0.000 0.263 68 E C -1.586 175.036 176.600 0.036 0.000 0.881 68 E CA -0.749 55.729 56.400 0.130 0.000 0.757 68 E CB 1.489 31.240 29.700 0.085 0.000 1.147 68 E HN 0.365 nan 8.360 nan 0.000 0.414 69 F N 2.268 122.200 119.950 -0.029 0.000 2.411 69 F HA 0.250 4.777 4.527 0.000 0.000 0.350 69 F C 0.577 176.316 175.800 -0.102 0.000 1.114 69 F CA -0.290 57.695 58.000 -0.026 0.000 1.135 69 F CB 1.648 40.708 39.000 0.100 0.000 1.120 69 F HN 0.466 nan 8.300 nan 0.000 0.495 70 Q N 2.940 122.669 119.800 -0.118 0.000 2.365 70 Q HA 0.293 4.633 4.340 0.000 0.000 0.269 70 Q C -1.822 174.176 176.000 -0.003 0.000 1.061 70 Q CA -0.778 54.958 55.803 -0.111 0.000 0.816 70 Q CB 2.458 31.020 28.738 -0.293 0.000 1.325 70 Q HN 0.678 nan 8.270 nan 0.000 0.446 71 D N 1.282 121.686 120.400 0.006 0.000 2.256 71 D HA 0.311 4.951 4.640 0.000 0.000 0.246 71 D C -0.429 175.853 176.300 -0.030 0.000 1.042 71 D CA -0.330 53.679 54.000 0.014 0.000 0.841 71 D CB 0.908 41.716 40.800 0.014 0.000 1.223 71 D HN 0.308 nan 8.370 nan 0.000 0.470 72 R N 2.866 123.349 120.500 -0.028 0.000 2.748 72 R HA 0.366 4.706 4.340 0.000 0.000 0.395 72 R C 0.932 177.220 176.300 -0.020 0.000 1.128 72 R CA -0.112 55.944 56.100 -0.072 0.000 1.042 72 R CB 0.281 30.469 30.300 -0.187 0.000 1.392 72 R HN 0.761 nan 8.270 nan 0.000 0.582 73 G N 1.866 110.659 108.800 -0.011 0.000 2.582 73 G HA2 -0.400 3.560 3.960 0.000 0.000 0.300 73 G HA3 -0.400 3.560 3.960 0.000 0.000 0.300 73 G C 0.028 174.929 174.900 0.002 0.000 1.300 73 G CA -0.109 44.987 45.100 -0.007 0.000 0.959 73 G HN 0.479 nan 8.290 nan 0.000 0.548 74 R N 0.277 120.777 120.500 -0.001 0.000 4.874 74 R HA 0.381 4.721 4.340 0.000 0.000 0.173 74 R C 1.044 177.353 176.300 0.016 0.000 2.034 74 R CA 0.412 56.514 56.100 0.002 0.000 1.630 74 R CB -0.549 29.750 30.300 -0.002 0.000 1.372 74 R HN 0.394 nan 8.270 nan 0.000 0.843 75 L N -1.388 119.857 121.223 0.037 0.000 3.888 75 L HA 0.243 4.583 4.340 0.000 0.000 0.369 75 L C 0.049 177.021 176.870 0.170 0.000 1.200 75 L CA 0.251 55.138 54.840 0.077 0.000 1.268 75 L CB 0.772 42.863 42.059 0.054 0.000 1.573 75 L HN 0.624 nan 8.230 nan 0.000 0.632 76 G N 1.482 110.357 108.800 0.125 0.000 2.570 76 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 76 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 76 G C -1.072 173.960 174.900 0.219 0.000 1.257 76 G CA -0.913 44.268 45.100 0.134 0.000 0.846 76 G HN 0.170 nan 8.290 nan 0.000 0.627 77 R N 0.106 120.636 120.500 0.049 0.000 2.294 77 R HA 0.601 4.941 4.340 0.000 0.000 0.319 77 R C -1.067 175.329 176.300 0.161 0.000 0.984 77 R CA -0.601 55.523 56.100 0.040 0.000 0.861 77 R CB 1.209 31.312 30.300 -0.329 0.000 1.104 77 R HN 0.446 nan 8.270 nan 0.000 0.451 78 Y N 0.720 121.001 120.300 -0.032 0.000 2.487 78 Y HA 0.428 4.978 4.550 0.000 0.000 0.337 78 Y C 0.119 175.921 175.900 -0.165 0.000 1.076 78 Y CA -1.194 56.914 58.100 0.013 0.000 1.115 78 Y CB 1.854 40.440 38.460 0.210 0.000 1.235 78 Y HN 0.183 nan 8.280 nan 0.000 0.468 79 V N 3.152 123.067 119.914 0.001 0.000 2.409 79 V HA 0.442 4.562 4.120 0.000 0.000 0.291 79 V C -0.532 175.576 176.094 0.023 0.000 1.020 79 V CA -0.873 61.228 62.300 -0.330 0.000 0.848 79 V CB 0.906 32.407 31.823 -0.536 0.000 0.990 79 V HN 0.862 nan 8.190 nan 0.000 0.430 80 H N 2.416 121.413 119.070 -0.121 0.000 2.754 80 H HA 0.818 5.374 4.556 0.000 0.000 0.352 80 H C -1.177 174.121 175.328 -0.049 0.000 1.213 80 H CA -1.296 54.720 56.048 -0.053 0.000 1.244 80 H CB 2.554 32.314 29.762 -0.004 0.000 1.843 80 H HN 0.388 nan 8.280 nan 0.000 0.587 81 V N 2.057 122.043 119.914 0.120 0.000 2.516 81 V HA 0.146 4.266 4.120 0.000 0.000 0.271 81 V C -0.384 175.745 176.094 0.058 0.000 0.992 81 V CA -0.856 61.482 62.300 0.063 0.000 0.857 81 V CB 0.691 32.531 31.823 0.028 0.000 1.047 81 V HN 0.674 nan 8.190 nan 0.000 0.455 82 R N 4.221 124.762 120.500 0.070 0.000 2.288 82 R HA 0.400 4.740 4.340 0.000 0.000 0.330 82 R C -2.533 173.791 176.300 0.040 0.000 1.069 82 R CA -1.326 54.806 56.100 0.053 0.000 0.941 82 R CB 0.459 30.795 30.300 0.060 0.000 0.998 82 R HN 0.341 nan 8.270 nan 0.000 0.452 83 P HA -0.059 nan 4.420 nan 0.000 0.266 83 P C -0.385 176.931 177.300 0.025 0.000 1.195 83 P CA -0.220 62.895 63.100 0.025 0.000 0.768 83 P CB 0.576 32.287 31.700 0.019 0.000 0.838 84 L N 1.737 122.975 121.223 0.025 0.000 2.559 84 L HA 0.087 4.427 4.340 0.000 0.000 0.282 84 L C 1.485 178.367 176.870 0.020 0.000 1.232 84 L CA 0.462 55.316 54.840 0.024 0.000 0.885 84 L CB -0.944 41.128 42.059 0.023 0.000 1.131 84 L HN 0.449 nan 8.230 nan 0.000 0.498 85 A N 0.000 122.832 122.820 0.020 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.047 52.037 0.017 0.000 0.836 85 A CB 0.000 19.010 19.000 0.017 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486