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 1wyx_1_B DATA FIRST_RESID 1 DATA SEQUENCE HLNVLAKALY DNVAESPDEL SFRKGDIMTV LEQDTQGLDG WWLCSLHGRQ DATA SEQUENCE GIVPGNRLKI LVGMYDKKP 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 1 H HA 0.000 nan 4.556 nan 0.000 0.000 1 H C 0.000 175.299 175.328 -0.048 0.000 0.000 1 H CA 0.000 56.018 56.048 -0.050 0.000 0.000 1 H CB 0.000 29.720 29.762 -0.071 0.000 0.000 2 L N 2.729 123.878 121.223 -0.123 0.000 2.381 2 L HA 0.452 4.790 4.340 -0.003 0.000 0.268 2 L C -0.880 175.949 176.870 -0.068 0.000 0.997 2 L CA -1.081 53.630 54.840 -0.215 0.000 0.818 2 L CB 1.957 43.691 42.059 -0.542 0.000 1.310 2 L HN 0.273 nan 8.230 nan 0.000 0.416 3 N N 0.924 119.646 118.700 0.037 0.000 2.443 3 N HA 0.353 5.092 4.740 -0.003 0.000 0.295 3 N C -0.486 175.153 175.510 0.214 0.000 1.076 3 N CA -0.503 52.598 53.050 0.085 0.000 0.919 3 N CB 2.502 41.021 38.487 0.052 0.000 1.176 3 N HN 0.161 nan 8.380 nan 0.000 0.487 4 V N 2.386 122.409 119.914 0.182 0.000 2.788 4 V HA -0.002 4.116 4.120 -0.003 0.000 0.307 4 V C 0.673 176.784 176.094 0.028 0.000 1.069 4 V CA 0.213 62.587 62.300 0.124 0.000 1.173 4 V CB 0.047 31.912 31.823 0.069 0.000 0.925 4 V HN 0.378 nan 8.190 nan 0.000 0.492 5 L N 4.208 125.386 121.223 -0.075 0.000 2.322 5 L HA 0.830 5.168 4.340 -0.003 0.000 0.279 5 L C 0.149 176.985 176.870 -0.056 0.000 1.036 5 L CA -0.254 54.545 54.840 -0.068 0.000 0.807 5 L CB 1.675 43.668 42.059 -0.110 0.000 1.226 5 L HN 0.779 nan 8.230 nan 0.000 0.433 6 A N 2.910 125.705 122.820 -0.042 0.000 2.475 6 A HA 0.658 4.976 4.320 -0.003 0.000 0.301 6 A C -1.257 176.260 177.584 -0.111 0.000 1.059 6 A CA -0.682 51.327 52.037 -0.047 0.000 0.710 6 A CB 1.900 20.910 19.000 0.016 0.000 1.288 6 A HN 0.639 nan 8.150 nan 0.000 0.408 7 K N 1.493 121.822 120.400 -0.119 0.000 2.221 7 K HA 0.680 4.998 4.320 -0.003 0.000 0.258 7 K C -0.151 176.350 176.600 -0.165 0.000 0.944 7 K CA -0.485 55.720 56.287 -0.137 0.000 0.823 7 K CB 1.625 34.064 32.500 -0.103 0.000 1.113 7 K HN 0.983 nan 8.250 nan 0.000 0.431 8 A N 4.897 127.603 122.820 -0.190 0.000 2.492 8 A HA 0.176 4.495 4.320 -0.003 0.000 0.254 8 A C 0.734 178.270 177.584 -0.081 0.000 1.091 8 A CA -0.178 51.783 52.037 -0.127 0.000 0.768 8 A CB -0.077 18.901 19.000 -0.036 0.000 1.028 8 A HN 0.920 nan 8.150 nan 0.000 0.498 9 L N 1.534 122.683 121.223 -0.122 0.000 2.446 9 L HA 0.135 4.474 4.340 -0.003 0.000 0.219 9 L C -0.372 176.109 176.870 -0.647 0.000 1.116 9 L CA 0.645 55.239 54.840 -0.411 0.000 0.844 9 L CB -0.365 41.359 42.059 -0.558 0.000 0.970 9 L HN 0.768 nan 8.230 nan 0.000 0.457 10 Y N -2.131 118.212 120.300 0.073 0.000 2.625 10 Y HA 0.309 4.856 4.550 -0.004 0.000 0.338 10 Y C -0.385 175.565 175.900 0.083 0.000 1.123 10 Y CA -1.726 56.403 58.100 0.048 0.000 1.046 10 Y CB 0.801 39.263 38.460 0.004 0.000 1.299 10 Y HN -0.228 nan 8.280 nan 0.000 0.464 11 D N 1.047 121.540 120.400 0.155 0.000 2.368 11 D HA 0.156 4.794 4.640 -0.003 0.000 0.240 11 D C -0.682 175.470 176.300 -0.247 0.000 1.169 11 D CA 0.401 54.386 54.000 -0.025 0.000 0.906 11 D CB 0.585 41.367 40.800 -0.031 0.000 1.187 11 D HN 0.494 nan 8.370 nan 0.000 0.435 12 N N -0.189 118.150 118.700 -0.601 0.000 2.454 12 N HA 0.314 5.052 4.740 -0.003 0.000 0.291 12 N C -1.967 173.273 175.510 -0.450 0.000 1.079 12 N CA -0.505 52.126 53.050 -0.698 0.000 0.893 12 N CB 1.351 38.959 38.487 -1.464 0.000 1.512 12 N HN -0.010 nan 8.380 nan 0.000 0.497 13 V N 2.638 122.413 119.914 -0.233 0.000 2.333 13 V HA 0.619 4.737 4.120 -0.003 0.000 0.274 13 V C 0.463 176.510 176.094 -0.079 0.000 1.028 13 V CA -0.912 61.310 62.300 -0.129 0.000 0.851 13 V CB 0.723 32.498 31.823 -0.081 0.000 1.000 13 V HN 0.887 nan 8.190 nan 0.000 0.456 14 A N 3.677 126.465 122.820 -0.053 0.000 2.567 14 A HA 0.088 4.406 4.320 -0.003 0.000 0.240 14 A C 1.063 178.647 177.584 -0.001 0.000 1.053 14 A CA 0.245 52.280 52.037 -0.003 0.000 0.755 14 A CB 0.018 19.026 19.000 0.014 0.000 0.978 14 A HN 0.966 nan 8.150 nan 0.000 0.507 15 E N 0.597 120.804 120.200 0.013 0.000 2.447 15 E HA 0.085 4.434 4.350 -0.003 0.000 0.195 15 E C 0.319 176.909 176.600 -0.017 0.000 1.028 15 E CA 0.701 57.102 56.400 0.000 0.000 0.876 15 E CB 0.179 29.887 29.700 0.013 0.000 0.885 15 E HN 0.844 nan 8.360 nan 0.000 0.500 16 S N -1.667 114.021 115.700 -0.021 0.000 2.596 16 S HA 0.341 4.809 4.470 -0.003 0.000 0.270 16 S C -2.529 172.062 174.600 -0.016 0.000 1.155 16 S CA -1.216 56.966 58.200 -0.030 0.000 0.827 16 S CB 1.509 64.671 63.200 -0.062 0.000 1.130 16 S HN -0.234 nan 8.310 nan 0.000 0.467 17 P HA 0.053 nan 4.420 nan 0.000 0.222 17 P C 0.298 177.601 177.300 0.005 0.000 1.147 17 P CA 0.934 64.034 63.100 0.000 0.000 0.790 17 P CB -0.062 31.637 31.700 -0.002 0.000 0.780 18 D N -0.754 119.638 120.400 -0.012 0.000 2.347 18 D HA -0.049 4.590 4.640 -0.003 0.000 0.215 18 D C 0.698 177.011 176.300 0.021 0.000 0.976 18 D CA 0.684 54.679 54.000 -0.007 0.000 0.884 18 D CB -0.064 40.708 40.800 -0.046 0.000 0.915 18 D HN 0.344 nan 8.370 nan 0.000 0.526 19 E N 0.421 120.640 120.200 0.030 0.000 2.231 19 E HA 0.294 4.642 4.350 -0.003 0.000 0.277 19 E C -0.411 176.262 176.600 0.122 0.000 0.999 19 E CA -0.566 55.893 56.400 0.099 0.000 0.827 19 E CB 1.086 30.843 29.700 0.094 0.000 1.101 19 E HN -0.031 nan 8.360 nan 0.000 0.393 20 L N 2.713 124.053 121.223 0.194 0.000 2.397 20 L HA 0.197 4.535 4.340 -0.003 0.000 0.271 20 L C 0.133 177.104 176.870 0.168 0.000 1.148 20 L CA -0.258 54.708 54.840 0.210 0.000 0.825 20 L CB 1.379 43.622 42.059 0.307 0.000 1.117 20 L HN 0.521 nan 8.230 nan 0.000 0.456 21 S N 2.644 118.403 115.700 0.098 0.000 2.585 21 S HA 0.746 5.214 4.470 -0.003 0.000 0.277 21 S C -0.605 174.056 174.600 0.102 0.000 1.241 21 S CA -0.457 57.728 58.200 -0.026 0.000 1.041 21 S CB 0.986 64.174 63.200 -0.020 0.000 0.987 21 S HN 0.421 nan 8.310 nan 0.000 0.512 22 F N -0.614 119.346 119.950 0.017 0.000 2.741 22 F HA 0.696 5.224 4.527 0.002 0.000 0.313 22 F C -0.862 174.943 175.800 0.007 0.000 1.153 22 F CA -1.490 56.510 58.000 0.001 0.000 0.931 22 F CB 1.030 40.018 39.000 -0.020 0.000 1.335 22 F HN 0.296 nan 8.300 nan 0.000 0.460 23 R N 0.801 121.471 120.500 0.283 0.000 2.732 23 R HA 0.422 4.761 4.340 -0.003 0.000 0.278 23 R C -0.862 175.570 176.300 0.219 0.000 0.976 23 R CA -1.346 54.858 56.100 0.172 0.000 0.963 23 R CB 1.937 32.299 30.300 0.102 0.000 1.150 23 R HN 0.758 nan 8.270 nan 0.000 0.478 24 K N 0.630 121.114 120.400 0.140 0.000 2.530 24 K HA -0.090 4.229 4.320 -0.003 0.000 0.280 24 K C 0.647 177.269 176.600 0.037 0.000 1.004 24 K CA 1.609 57.942 56.287 0.077 0.000 1.071 24 K CB 0.087 32.596 32.500 0.016 0.000 0.876 24 K HN 0.807 nan 8.250 nan 0.000 0.487 25 G N 3.083 111.882 108.800 -0.001 0.000 2.234 25 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.235 25 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.235 25 G C -0.347 174.539 174.900 -0.023 0.000 0.997 25 G CA 0.117 45.206 45.100 -0.019 0.000 0.623 25 G HN 0.729 nan 8.290 nan 0.000 0.514 26 D N 0.627 121.019 120.400 -0.014 0.000 2.443 26 D HA 0.427 5.065 4.640 -0.003 0.000 0.239 26 D C 0.790 177.009 176.300 -0.136 0.000 1.136 26 D CA 0.459 54.420 54.000 -0.064 0.000 0.879 26 D CB 0.779 41.540 40.800 -0.065 0.000 1.195 26 D HN 0.380 nan 8.370 nan 0.000 0.443 27 I N 2.897 123.388 120.570 -0.131 0.000 2.362 27 I HA 0.291 4.459 4.170 -0.003 0.000 0.289 27 I C 0.297 176.319 176.117 -0.159 0.000 0.994 27 I CA -0.558 60.666 61.300 -0.127 0.000 1.158 27 I CB 0.828 38.788 38.000 -0.066 0.000 1.315 27 I HN 0.170 nan 8.210 nan 0.000 0.451 28 M N 3.419 122.924 119.600 -0.159 0.000 2.644 28 M HA 0.606 5.084 4.480 -0.003 0.000 0.304 28 M C -1.026 175.236 176.300 -0.063 0.000 1.215 28 M CA -0.609 54.609 55.300 -0.137 0.000 0.871 28 M CB 2.128 34.610 32.600 -0.196 0.000 1.740 28 M HN 0.209 nan 8.290 nan 0.000 0.464 29 T N 1.876 116.414 114.554 -0.026 0.000 2.817 29 T HA 0.431 4.779 4.350 -0.003 0.000 0.293 29 T C -0.192 174.531 174.700 0.038 0.000 0.964 29 T CA -0.482 61.625 62.100 0.011 0.000 1.085 29 T CB 1.040 69.921 68.868 0.022 0.000 0.921 29 T HN 0.481 nan 8.240 nan 0.000 0.502 30 V N 5.953 125.901 119.914 0.057 0.000 2.368 30 V HA 0.162 4.281 4.120 -0.003 0.000 0.266 30 V C 1.226 177.335 176.094 0.025 0.000 1.045 30 V CA -0.079 62.267 62.300 0.077 0.000 0.899 30 V CB 0.324 32.195 31.823 0.079 0.000 1.006 30 V HN 0.842 nan 8.190 nan 0.000 0.470 31 L N 2.870 124.113 121.223 0.034 0.000 2.127 31 L HA 0.277 4.616 4.340 -0.003 0.000 0.203 31 L C 1.011 177.868 176.870 -0.020 0.000 1.080 31 L CA 1.003 55.851 54.840 0.015 0.000 0.768 31 L CB 0.190 42.269 42.059 0.033 0.000 0.924 31 L HN 0.653 nan 8.230 nan 0.000 0.444 32 E N -0.043 120.136 120.200 -0.034 0.000 2.349 32 E HA 0.184 4.532 4.350 -0.003 0.000 0.290 32 E C -1.158 175.338 176.600 -0.172 0.000 0.901 32 E CA -0.377 55.971 56.400 -0.087 0.000 0.800 32 E CB 1.192 30.876 29.700 -0.027 0.000 1.303 32 E HN 0.089 nan 8.360 nan 0.000 0.397 33 Q N 2.240 121.796 119.800 -0.407 0.000 2.373 33 Q HA 0.114 4.453 4.340 -0.003 0.000 0.255 33 Q C -0.740 175.103 176.000 -0.262 0.000 0.980 33 Q CA -0.065 55.294 55.803 -0.740 0.000 0.882 33 Q CB 0.505 28.633 28.738 -1.017 0.000 1.249 33 Q HN 0.503 nan 8.270 nan 0.000 0.438 34 D N 1.056 121.429 120.400 -0.045 0.000 2.697 34 D HA -0.152 4.486 4.640 -0.003 0.000 0.235 34 D C -0.521 175.835 176.300 0.093 0.000 1.167 34 D CA 1.026 55.100 54.000 0.124 0.000 0.656 34 D CB -1.165 39.679 40.800 0.074 0.000 1.025 34 D HN 0.462 nan 8.370 nan 0.000 0.419 35 T N -0.206 114.424 114.554 0.126 0.000 2.930 35 T HA 0.132 4.481 4.350 -0.003 0.000 0.306 35 T C 0.829 175.577 174.700 0.080 0.000 1.045 35 T CA 0.561 62.712 62.100 0.086 0.000 1.134 35 T CB 0.417 69.347 68.868 0.103 0.000 0.961 35 T HN 0.357 nan 8.240 nan 0.000 0.545 36 Q N 2.370 122.197 119.800 0.046 0.000 2.453 36 Q HA -0.244 4.094 4.340 -0.003 0.000 0.294 36 Q C 0.905 176.927 176.000 0.036 0.000 1.295 36 Q CA 0.794 56.616 55.803 0.032 0.000 0.853 36 Q CB -1.940 26.811 28.738 0.023 0.000 1.193 36 Q HN 1.354 nan 8.270 nan 0.000 0.461 37 G N -1.190 107.637 108.800 0.046 0.000 2.179 37 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.260 37 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.260 37 G C 0.173 175.119 174.900 0.077 0.000 0.977 37 G CA 0.277 45.407 45.100 0.049 0.000 0.641 37 G HN 0.322 nan 8.290 nan 0.000 0.533 38 L N 0.737 122.028 121.223 0.113 0.000 2.395 38 L HA 0.517 4.855 4.340 -0.003 0.000 0.269 38 L C -0.026 176.982 176.870 0.230 0.000 1.133 38 L CA -0.661 54.291 54.840 0.187 0.000 0.812 38 L CB 1.015 43.221 42.059 0.245 0.000 1.125 38 L HN 0.090 nan 8.230 nan 0.000 0.452 39 D N 1.361 121.915 120.400 0.256 0.000 2.427 39 D HA 0.420 5.059 4.640 -0.003 0.000 0.226 39 D C 0.683 177.123 176.300 0.233 0.000 1.076 39 D CA 0.413 54.539 54.000 0.209 0.000 0.849 39 D CB 1.316 42.201 40.800 0.143 0.000 1.052 39 D HN 0.701 nan 8.370 nan 0.000 0.515 40 G N 3.110 112.045 108.800 0.225 0.000 2.176 40 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.232 40 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.232 40 G C -0.255 174.575 174.900 -0.115 0.000 0.986 40 G CA -0.311 44.819 45.100 0.050 0.000 0.643 40 G HN 0.401 nan 8.290 nan 0.000 0.522 41 W N 0.131 121.576 121.300 0.242 0.000 2.417 41 W HA 0.752 5.409 4.660 -0.005 0.000 0.315 41 W C -0.640 176.139 176.519 0.433 0.000 1.045 41 W CA -1.170 56.312 57.345 0.228 0.000 1.221 41 W CB 0.852 30.392 29.460 0.135 0.000 1.309 41 W HN 0.066 nan 8.180 nan 0.000 0.453 42 W N 4.729 126.157 121.300 0.213 0.000 2.478 42 W HA 0.462 5.122 4.660 -0.001 0.000 0.318 42 W C -0.665 175.938 176.519 0.141 0.000 1.062 42 W CA -1.864 55.559 57.345 0.129 0.000 1.210 42 W CB 0.580 30.072 29.460 0.054 0.000 1.325 42 W HN -0.038 nan 8.180 nan 0.000 0.496 43 L N 4.544 125.940 121.223 0.290 0.000 2.313 43 L HA 0.425 4.763 4.340 -0.003 0.000 0.282 43 L C -0.414 176.555 176.870 0.165 0.000 1.092 43 L CA 0.351 55.307 54.840 0.194 0.000 0.831 43 L CB -0.149 41.981 42.059 0.118 0.000 1.159 43 L HN 0.440 nan 8.230 nan 0.000 0.442 44 C N 2.277 121.667 119.300 0.150 0.000 3.044 44 C HA 0.778 5.237 4.460 -0.003 0.000 0.315 44 C C -0.052 174.979 174.990 0.068 0.000 1.320 44 C CA -0.810 58.270 59.018 0.103 0.000 1.582 44 C CB 2.063 29.854 27.740 0.086 0.000 2.039 44 C HN 0.789 nan 8.230 nan 0.000 0.466 45 S N 0.743 116.466 115.700 0.038 0.000 2.532 45 S HA 0.810 5.279 4.470 -0.003 0.000 0.299 45 S C -1.605 172.991 174.600 -0.008 0.000 1.105 45 S CA -0.344 57.874 58.200 0.030 0.000 1.018 45 S CB 0.994 64.216 63.200 0.037 0.000 1.021 45 S HN 0.646 nan 8.310 nan 0.000 0.483 46 L N 5.748 126.962 121.223 -0.015 0.000 2.446 46 L HA 0.573 4.911 4.340 -0.003 0.000 0.268 46 L C -0.540 176.315 176.870 -0.025 0.000 0.975 46 L CA 0.164 54.937 54.840 -0.111 0.000 0.848 46 L CB 0.699 42.666 42.059 -0.153 0.000 1.225 46 L HN 0.936 nan 8.230 nan 0.000 0.410 47 H N 4.124 123.210 119.070 0.026 0.000 2.655 47 H HA -0.154 4.400 4.556 -0.003 0.000 0.313 47 H C 1.335 176.681 175.328 0.029 0.000 1.141 47 H CA 1.273 57.337 56.048 0.027 0.000 1.138 47 H CB -1.379 28.401 29.762 0.030 0.000 1.446 47 H HN 1.142 nan 8.280 nan 0.000 0.415 48 G N -0.994 107.885 108.800 0.133 0.000 2.217 48 G HA2 -0.331 3.628 3.960 -0.003 0.000 0.246 48 G HA3 -0.331 3.628 3.960 -0.003 0.000 0.246 48 G C 0.526 175.470 174.900 0.073 0.000 0.990 48 G CA 0.283 45.435 45.100 0.087 0.000 0.627 48 G HN 0.613 nan 8.290 nan 0.000 0.522 49 R N 0.347 120.895 120.500 0.079 0.000 2.457 49 R HA 0.642 4.981 4.340 -0.003 0.000 0.284 49 R C -0.023 176.315 176.300 0.063 0.000 1.024 49 R CA -0.410 55.731 56.100 0.069 0.000 1.025 49 R CB 1.164 31.510 30.300 0.077 0.000 1.063 49 R HN 0.366 nan 8.270 nan 0.000 0.493 50 Q N 0.523 120.360 119.800 0.062 0.000 2.375 50 Q HA 0.614 4.952 4.340 -0.003 0.000 0.271 50 Q C -1.100 174.947 176.000 0.077 0.000 1.074 50 Q CA -0.682 55.160 55.803 0.066 0.000 0.808 50 Q CB 2.406 31.177 28.738 0.055 0.000 1.327 50 Q HN 0.855 nan 8.270 nan 0.000 0.441 51 G N 1.811 110.670 108.800 0.099 0.000 2.451 51 G HA2 0.329 4.287 3.960 -0.003 0.000 0.292 51 G HA3 0.329 4.287 3.960 -0.003 0.000 0.292 51 G C -1.208 173.792 174.900 0.166 0.000 1.427 51 G CA -0.733 44.437 45.100 0.115 0.000 0.792 51 G HN 0.792 nan 8.290 nan 0.000 0.498 52 I N -1.539 119.145 120.570 0.191 0.000 2.612 52 I HA 0.832 5.001 4.170 -0.003 0.000 0.295 52 I C -0.537 175.851 176.117 0.452 0.000 1.011 52 I CA -0.986 60.504 61.300 0.317 0.000 1.326 52 I CB 1.587 39.759 38.000 0.287 0.000 1.427 52 I HN 0.277 nan 8.210 nan 0.000 0.537 53 V N 3.738 123.958 119.914 0.511 0.000 2.888 53 V HA 0.403 4.521 4.120 -0.003 0.000 0.309 53 V C -2.547 173.554 176.094 0.011 0.000 1.114 53 V CA -1.601 60.919 62.300 0.367 0.000 0.940 53 V CB 2.125 34.084 31.823 0.227 0.000 1.021 53 V HN 0.692 nan 8.190 nan 0.000 0.426 54 P HA 0.169 nan 4.420 nan 0.000 0.270 54 P C 1.001 177.916 177.300 -0.642 0.000 1.242 54 P CA 0.188 62.792 63.100 -0.827 0.000 0.768 54 P CB 0.917 32.150 31.700 -0.778 0.000 0.820 55 G N 4.026 112.269 108.800 -0.927 0.000 2.450 55 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.220 55 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.220 55 G C 1.023 175.422 174.900 -0.834 0.000 1.130 55 G CA 0.479 44.691 45.100 -1.480 0.000 0.760 55 G HN 0.676 nan 8.290 nan 0.000 0.557 56 N N -0.241 118.156 118.700 -0.506 0.000 2.571 56 N HA 0.001 4.739 4.740 -0.003 0.000 0.189 56 N C 1.698 177.116 175.510 -0.152 0.000 1.154 56 N CA -0.069 52.813 53.050 -0.280 0.000 0.907 56 N CB -0.144 38.218 38.487 -0.209 0.000 0.977 56 N HN 0.249 nan 8.380 nan 0.000 0.449 57 R N 0.213 120.622 120.500 -0.151 0.000 2.359 57 R HA 0.330 4.669 4.340 -0.003 0.000 0.231 57 R C -0.112 176.213 176.300 0.041 0.000 0.913 57 R CA 0.011 56.179 56.100 0.112 0.000 1.075 57 R CB 0.340 30.746 30.300 0.178 0.000 1.087 57 R HN 0.224 nan 8.270 nan 0.000 0.515 58 L N 0.968 122.091 121.223 -0.167 0.000 2.319 58 L HA 0.472 4.810 4.340 -0.003 0.000 0.267 58 L C -0.468 176.308 176.870 -0.158 0.000 1.011 58 L CA -1.160 53.554 54.840 -0.210 0.000 0.818 58 L CB 1.921 43.774 42.059 -0.342 0.000 1.316 58 L HN -0.044 nan 8.230 nan 0.000 0.432 59 K N 0.831 121.161 120.400 -0.117 0.000 2.316 59 K HA 0.622 4.940 4.320 -0.003 0.000 0.251 59 K C -0.960 175.619 176.600 -0.035 0.000 0.934 59 K CA -0.724 55.522 56.287 -0.067 0.000 0.802 59 K CB 2.225 34.685 32.500 -0.066 0.000 1.171 59 K HN 0.398 nan 8.250 nan 0.000 0.426 60 I N 3.205 123.784 120.570 0.015 0.000 2.618 60 I HA -0.023 4.146 4.170 -0.003 0.000 0.284 60 I C 0.045 176.136 176.117 -0.043 0.000 1.146 60 I CA -0.360 60.952 61.300 0.020 0.000 1.425 60 I CB 0.412 38.445 38.000 0.055 0.000 1.383 60 I HN 0.435 nan 8.210 nan 0.000 0.562 61 L N 7.556 128.728 121.223 -0.085 0.000 2.312 61 L HA 0.205 4.544 4.340 -0.003 0.000 0.287 61 L C -0.193 176.577 176.870 -0.167 0.000 1.091 61 L CA -0.547 54.223 54.840 -0.117 0.000 0.846 61 L CB 0.596 42.578 42.059 -0.129 0.000 1.219 61 L HN 0.343 nan 8.230 nan 0.000 0.439 62 V N 3.797 123.642 119.914 -0.116 0.000 2.540 62 V HA 0.140 4.258 4.120 -0.003 0.000 0.297 62 V C 1.327 177.336 176.094 -0.143 0.000 1.024 62 V CA 1.287 63.522 62.300 -0.108 0.000 1.105 62 V CB 0.636 32.431 31.823 -0.047 0.000 0.938 62 V HN 1.100 nan 8.190 nan 0.000 0.482 63 G N 4.416 113.106 108.800 -0.184 0.000 2.199 63 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.254 63 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.254 63 G C 0.064 174.765 174.900 -0.331 0.000 0.982 63 G CA 0.267 45.295 45.100 -0.120 0.000 0.632 63 G HN 0.556 nan 8.290 nan 0.000 0.529 64 M N -0.083 119.148 119.600 -0.615 0.000 2.294 64 M HA 0.709 5.187 4.480 -0.003 0.000 0.335 64 M C -0.743 175.090 176.300 -0.779 0.000 1.079 64 M CA -0.674 54.344 55.300 -0.470 0.000 0.982 64 M CB 1.641 34.093 32.600 -0.247 0.000 1.651 64 M HN 0.114 nan 8.290 nan 0.000 0.437 65 Y N -0.266 120.009 120.300 -0.040 0.000 2.581 65 Y HA 0.472 5.020 4.550 -0.002 0.000 0.345 65 Y C -0.695 175.177 175.900 -0.046 0.000 1.036 65 Y CA -1.212 56.855 58.100 -0.055 0.000 1.042 65 Y CB 1.592 39.995 38.460 -0.096 0.000 1.289 65 Y HN 0.497 nan 8.280 nan 0.000 0.471 66 D N 1.140 121.619 120.400 0.133 0.000 2.375 66 D HA 0.279 4.917 4.640 -0.003 0.000 0.247 66 D C -0.975 175.361 176.300 0.059 0.000 1.061 66 D CA -0.720 53.323 54.000 0.072 0.000 0.834 66 D CB 1.211 42.042 40.800 0.051 0.000 1.247 66 D HN 0.324 nan 8.370 nan 0.000 0.489 67 K N 2.643 123.073 120.400 0.050 0.000 2.448 67 K HA 0.021 4.340 4.320 -0.003 0.000 0.278 67 K C 1.240 177.874 176.600 0.056 0.000 1.009 67 K CA 0.080 56.401 56.287 0.056 0.000 0.995 67 K CB 0.934 33.480 32.500 0.077 0.000 0.917 67 K HN 0.402 nan 8.250 nan 0.000 0.481 68 K N 1.746 122.183 120.400 0.062 0.000 2.211 68 K HA -0.096 4.222 4.320 -0.003 0.000 0.204 68 K C -0.942 175.683 176.600 0.043 0.000 1.047 68 K CA 0.769 57.085 56.287 0.049 0.000 0.935 68 K CB -0.711 31.819 32.500 0.049 0.000 0.728 68 K HN 0.594 nan 8.250 nan 0.000 0.452 69 P HA 0.000 nan 4.420 nan 0.000 0.216 69 P CA 0.000 63.123 63.100 0.038 0.000 0.800 69 P CB 0.000 31.722 31.700 0.037 0.000 0.726