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 2zxw_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 S N -0.724 114.968 115.700 -0.013 0.000 2.733 2 S HA 0.523 4.993 4.470 -0.000 0.000 0.247 2 S C 1.031 175.627 174.600 -0.006 0.000 1.043 2 S CA 1.583 59.774 58.200 -0.015 0.000 1.066 2 S CB -0.515 62.666 63.200 -0.032 0.000 1.045 2 S HN 2.642 nan 8.310 nan 0.000 0.586 3 A N 1.148 123.962 122.820 -0.009 0.000 3.888 3 A HA -0.003 4.317 4.320 -0.000 0.000 0.300 3 A C 1.092 178.662 177.584 -0.024 0.000 2.087 3 A CA 0.984 53.011 52.037 -0.017 0.000 0.860 3 A CB -1.946 17.040 19.000 -0.024 0.000 1.318 3 A HN 1.873 nan 8.150 nan 0.000 0.528 4 A N -2.345 120.456 122.820 -0.031 0.000 2.402 4 A HA 0.383 4.703 4.320 -0.000 0.000 0.220 4 A C 0.500 178.057 177.584 -0.044 0.000 2.882 4 A CA 1.087 53.105 52.037 -0.032 0.000 1.576 4 A CB -0.540 18.443 19.000 -0.028 0.000 0.195 4 A HN 0.831 nan 8.150 nan 0.000 0.557 5 K N -1.251 119.113 120.400 -0.060 0.000 3.169 5 K HA 0.732 5.052 4.320 -0.000 0.000 0.251 5 K C 1.292 177.851 176.600 -0.068 0.000 0.992 5 K CA -0.083 56.151 56.287 -0.089 0.000 1.643 5 K CB 0.433 32.840 32.500 -0.155 0.000 2.979 5 K HN 0.328 nan 8.250 nan 0.000 0.905 6 G N -0.322 108.423 108.800 -0.090 0.000 3.128 6 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.158 6 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.158 6 G C 0.459 175.346 174.900 -0.021 0.000 1.289 6 G CA 0.793 45.868 45.100 -0.042 0.000 0.829 6 G HN 0.633 nan 8.290 nan 0.000 0.618 7 D N 0.499 120.835 120.400 -0.107 0.000 1.631 7 D HA -0.422 4.218 4.640 -0.000 0.000 0.630 7 D C 1.449 177.741 176.300 -0.012 0.000 0.622 7 D CA 3.276 57.212 54.000 -0.107 0.000 1.708 7 D CB -0.660 40.010 40.800 -0.218 0.000 0.357 7 D HN 0.636 nan 8.370 nan 0.000 0.200 8 H N -2.838 116.180 119.070 -0.087 0.000 4.531 8 H HA -0.244 4.312 4.556 -0.000 0.000 0.149 8 H C 1.523 176.839 175.328 -0.020 0.000 0.789 8 H CA 1.548 57.568 56.048 -0.047 0.000 1.231 8 H CB -1.581 28.157 29.762 -0.040 0.000 0.916 8 H HN 0.358 nan 8.280 nan 0.000 0.424 9 G N -0.242 108.597 108.800 0.065 0.000 2.505 9 G HA2 0.094 4.054 3.960 -0.000 0.000 0.220 9 G HA3 0.094 4.054 3.960 -0.000 0.000 0.220 9 G C 0.892 175.817 174.900 0.042 0.000 1.145 9 G CA 1.302 46.428 45.100 0.044 0.000 0.761 9 G HN 0.834 nan 8.290 nan 0.000 0.571 13 A N -0.373 122.553 122.820 0.178 0.000 1.933 13 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 13 A C 2.231 179.920 177.584 0.174 0.000 1.175 13 A CA 2.246 54.390 52.037 0.179 0.000 0.628 13 A CB -0.454 18.612 19.000 0.109 0.000 0.814 13 A HN 0.629 nan 8.150 nan 0.000 0.444 14 R N -0.827 119.752 120.500 0.131 0.000 2.073 14 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 14 R C 2.201 178.591 176.300 0.150 0.000 1.134 14 R CA 2.038 58.210 56.100 0.121 0.000 0.952 14 R CB -0.595 29.759 30.300 0.089 0.000 0.850 14 R HN 0.506 nan 8.270 nan 0.000 0.433 15 T N -0.425 114.186 114.554 0.095 0.000 2.684 15 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 15 T C 1.182 175.815 174.700 -0.112 0.000 1.036 15 T CA 1.718 63.797 62.100 -0.034 0.000 1.148 15 T CB -0.319 68.415 68.868 -0.223 0.000 0.863 15 T HN 0.471 nan 8.240 nan 0.000 0.436 16 W N 1.426 122.741 121.300 0.025 0.000 2.519 16 W HA 0.123 4.783 4.660 -0.000 0.000 0.266 16 W C 2.649 179.161 176.519 -0.011 0.000 1.253 16 W CA 0.040 57.378 57.345 -0.012 0.000 1.274 16 W CB -0.055 29.384 29.460 -0.033 0.000 1.114 16 W HN 0.071 nan 8.180 nan 0.000 0.596 17 R N 0.146 120.766 120.500 0.200 0.000 2.100 17 R HA -0.098 4.242 4.340 -0.000 0.000 0.220 17 R C 2.036 178.438 176.300 0.170 0.000 1.091 17 R CA 0.953 57.118 56.100 0.108 0.000 0.986 17 R CB -1.066 29.329 30.300 0.158 0.000 0.888 17 R HN 0.266 nan 8.270 nan 0.000 0.444 18 F N 1.367 121.337 119.950 0.034 0.000 2.120 18 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 18 F C 1.959 177.744 175.800 -0.026 0.000 1.095 18 F CA 1.039 59.053 58.000 0.024 0.000 1.249 18 F CB 0.068 39.045 39.000 -0.038 0.000 0.995 18 F HN 0.034 nan 8.300 nan 0.000 0.480 19 L N -0.554 120.742 121.223 0.121 0.000 2.109 19 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 19 L C 2.317 179.197 176.870 0.017 0.000 1.086 19 L CA 1.442 56.265 54.840 -0.029 0.000 0.760 19 L CB -0.831 41.106 42.059 -0.203 0.000 0.910 19 L HN 0.110 nan 8.230 nan 0.000 0.437 20 T N -0.292 114.242 114.554 -0.033 0.000 2.674 20 T HA -0.176 4.174 4.350 -0.000 0.000 0.265 20 T C 1.543 176.108 174.700 -0.224 0.000 1.039 20 T CA 1.675 63.650 62.100 -0.210 0.000 1.150 20 T CB -0.347 68.254 68.868 -0.445 0.000 0.864 20 T HN 0.190 nan 8.240 nan 0.000 0.427 21 F N 0.617 120.624 119.950 0.096 0.000 2.416 21 F HA 0.255 4.782 4.527 -0.000 0.000 0.296 21 F C 2.578 178.429 175.800 0.085 0.000 1.099 21 F CA 0.250 58.291 58.000 0.069 0.000 1.427 21 F CB -0.098 38.923 39.000 0.036 0.000 1.079 21 F HN 0.229 nan 8.300 nan 0.000 0.536 22 G N -0.848 108.126 108.800 0.290 0.000 2.796 22 G HA2 0.099 4.059 3.960 -0.000 0.000 0.210 22 G HA3 0.099 4.059 3.960 -0.000 0.000 0.210 22 G C 1.067 176.046 174.900 0.131 0.000 1.146 22 G CA 0.512 45.767 45.100 0.258 0.000 0.779 22 G HN 0.285 nan 8.290 nan 0.000 0.535 23 L N -0.990 120.280 121.223 0.078 0.000 2.678 23 L HA 0.632 4.972 4.340 -0.000 0.000 0.187 23 L C 2.607 179.490 176.870 0.022 0.000 1.073 23 L CA 1.348 56.203 54.840 0.025 0.000 0.883 23 L CB -0.551 41.494 42.059 -0.024 0.000 1.501 23 L HN 0.001 nan 8.230 nan 0.000 0.488 24 A N 0.579 123.408 122.820 0.016 0.000 1.835 24 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 24 A C 2.134 179.725 177.584 0.012 0.000 1.199 24 A CA 2.216 54.258 52.037 0.007 0.000 0.615 24 A CB -1.117 17.883 19.000 -0.002 0.000 0.838 24 A HN 0.455 nan 8.150 nan 0.000 0.444 25 L N -0.520 120.717 121.223 0.024 0.000 2.046 25 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 25 L C -0.470 176.431 176.870 0.053 0.000 1.077 25 L CA 1.335 56.205 54.840 0.048 0.000 0.747 25 L CB -1.515 40.606 42.059 0.104 0.000 0.896 25 L HN 0.253 nan 8.230 nan 0.000 0.432 26 P HA -0.132 nan 4.420 nan 0.000 0.215 26 P C 1.754 179.064 177.300 0.018 0.000 1.153 26 P CA 1.386 64.513 63.100 0.045 0.000 0.853 26 P CB 0.061 31.793 31.700 0.054 0.000 0.788 27 S N -0.725 114.981 115.700 0.009 0.000 2.383 27 S HA -0.118 4.352 4.470 -0.000 0.000 0.229 27 S C 1.971 176.557 174.600 -0.023 0.000 1.030 27 S CA 1.256 59.451 58.200 -0.009 0.000 1.002 27 S CB -1.247 61.946 63.200 -0.011 0.000 0.829 27 S HN -0.012 nan 8.310 nan 0.000 0.467 28 V N 1.531 121.435 119.914 -0.017 0.000 2.548 28 V HA -0.088 4.032 4.120 -0.000 0.000 0.249 28 V C 2.498 178.570 176.094 -0.037 0.000 1.055 28 V CA 1.469 63.749 62.300 -0.032 0.000 1.065 28 V CB -0.997 30.816 31.823 -0.017 0.000 0.681 28 V HN 0.543 nan 8.190 nan 0.000 0.462 29 A N -0.488 122.324 122.820 -0.013 0.000 1.930 29 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 29 A C 2.171 179.738 177.584 -0.028 0.000 1.176 29 A CA 1.080 53.113 52.037 -0.008 0.000 0.632 29 A CB -0.347 18.663 19.000 0.017 0.000 0.819 29 A HN 0.463 nan 8.150 nan 0.000 0.445 30 L N -0.729 120.476 121.223 -0.031 0.000 2.017 30 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 30 L C 2.577 179.396 176.870 -0.085 0.000 1.073 30 L CA 1.492 56.305 54.840 -0.045 0.000 0.745 30 L CB -0.496 41.542 42.059 -0.034 0.000 0.894 30 L HN 0.473 nan 8.230 nan 0.000 0.432 31 C N -1.375 117.864 119.300 -0.101 0.000 2.446 31 C HA -0.093 4.367 4.460 -0.000 0.000 0.279 31 C C 2.844 177.698 174.990 -0.227 0.000 1.366 31 C CA 0.942 59.869 59.018 -0.152 0.000 1.763 31 C CB -0.832 26.827 27.740 -0.136 0.000 1.929 31 C HN 0.518 nan 8.230 nan 0.000 0.509 32 T N 1.082 115.513 114.554 -0.205 0.000 2.812 32 T HA -0.087 4.263 4.350 -0.000 0.000 0.264 32 T C 1.883 176.455 174.700 -0.214 0.000 1.042 32 T CA 0.840 62.768 62.100 -0.286 0.000 1.140 32 T CB -0.245 68.537 68.868 -0.143 0.000 0.870 32 T HN 0.331 nan 8.240 nan 0.000 0.445 33 L N 2.282 123.447 121.223 -0.097 0.000 1.970 33 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 33 L C 2.423 179.240 176.870 -0.088 0.000 1.071 33 L CA 1.859 56.675 54.840 -0.040 0.000 0.751 33 L CB -1.199 40.844 42.059 -0.027 0.000 0.889 33 L HN 0.358 nan 8.230 nan 0.000 0.432 34 N N -0.727 117.875 118.700 -0.164 0.000 2.061 34 N HA -0.207 4.533 4.740 -0.000 0.000 0.193 34 N C 1.759 177.059 175.510 -0.349 0.000 1.030 34 N CA 2.053 54.930 53.050 -0.289 0.000 0.856 34 N CB 0.162 38.470 38.487 -0.299 0.000 1.023 34 N HN 0.286 nan 8.380 nan 0.000 0.424 35 S N -0.447 115.061 115.700 -0.320 0.000 2.368 35 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 35 S C 0.245 174.809 174.600 -0.061 0.000 1.029 35 S CA 0.615 58.617 58.200 -0.329 0.000 0.988 35 S CB -0.229 62.588 63.200 -0.638 0.000 0.838 35 S HN 0.441 nan 8.310 nan 0.000 0.462 36 W N 1.778 123.051 121.300 -0.045 0.000 1.518 36 W HA 0.514 5.174 4.660 -0.000 0.000 0.426 36 W C 0.529 177.040 176.519 -0.013 0.000 0.675 36 W CA -0.545 56.787 57.345 -0.022 0.000 1.936 36 W CB 0.089 29.537 29.460 -0.019 0.000 1.749 36 W HN 0.254 nan 8.180 nan 0.000 0.247 37 L N -0.671 120.693 121.223 0.234 0.000 1.282 37 L HA -0.058 4.282 4.340 -0.000 0.000 0.066 37 L C 1.465 178.490 176.870 0.259 0.000 1.525 37 L CA 0.134 55.080 54.840 0.177 0.000 1.112 37 L CB -0.198 41.923 42.059 0.104 0.000 2.241 37 L HN -0.048 nan 8.230 nan 0.000 0.439 38 H N 1.054 120.166 119.070 0.070 0.000 2.563 38 H HA 0.192 4.748 4.556 -0.000 0.000 0.272 38 H C 1.683 177.060 175.328 0.081 0.000 1.005 38 H CA 0.624 56.706 56.048 0.056 0.000 1.171 38 H CB -0.649 29.133 29.762 0.032 0.000 1.351 38 H HN 0.528 nan 8.280 nan 0.000 0.602 39 S N -0.275 115.572 115.700 0.245 0.000 2.154 39 S HA 0.134 4.604 4.470 -0.000 0.000 0.154 39 S C 1.137 175.823 174.600 0.143 0.000 1.392 39 S CA -0.014 58.324 58.200 0.229 0.000 2.418 39 S CB -0.901 62.506 63.200 0.346 0.000 0.325 39 S HN 0.584 nan 8.310 nan 0.000 0.348 40 G N 2.043 110.888 108.800 0.076 0.000 3.106 40 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.352 40 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.352 40 G C -0.435 174.489 174.900 0.041 0.000 0.563 40 G CA 0.009 45.092 45.100 -0.029 0.000 0.945 40 G HN 0.906 nan 8.290 nan 0.000 0.470 41 H N 1.645 120.734 119.070 0.033 0.000 3.199 41 H HA -0.049 4.507 4.556 -0.000 0.000 0.267 41 H C 1.553 176.896 175.328 0.025 0.000 0.848 41 H CA 0.915 56.978 56.048 0.025 0.000 1.426 41 H CB 0.249 30.016 29.762 0.008 0.000 1.350 41 H HN 0.558 nan 8.280 nan 0.000 0.527 42 R N 2.738 123.331 120.500 0.155 0.000 2.340 42 R HA 0.026 4.366 4.340 -0.000 0.000 0.300 42 R C 0.711 177.052 176.300 0.068 0.000 1.069 42 R CA -0.565 55.590 56.100 0.093 0.000 0.984 42 R CB 0.945 31.292 30.300 0.078 0.000 1.003 42 R HN 0.608 nan 8.270 nan 0.000 0.459 43 E N 5.298 125.528 120.200 0.050 0.000 2.757 43 E HA -0.137 4.213 4.350 -0.000 0.000 0.238 43 E C -0.147 176.465 176.600 0.020 0.000 1.057 43 E CA 0.208 56.623 56.400 0.026 0.000 0.952 43 E CB 0.254 29.968 29.700 0.023 0.000 0.934 43 E HN 0.423 nan 8.360 nan 0.000 0.518 44 R N 5.246 125.739 120.500 -0.011 0.000 2.566 44 R HA 0.062 4.402 4.340 -0.000 0.000 0.273 44 R C -2.087 174.239 176.300 0.044 0.000 0.981 44 R CA -0.770 55.331 56.100 0.003 0.000 1.091 44 R CB -0.152 30.081 30.300 -0.113 0.000 0.924 44 R HN 0.174 nan 8.270 nan 0.000 0.411 45 P HA 0.122 nan 4.420 nan 0.000 0.276 45 P C -0.680 176.750 177.300 0.217 0.000 1.244 45 P CA -0.485 62.702 63.100 0.144 0.000 0.801 45 P CB 0.858 32.649 31.700 0.150 0.000 1.006 46 A N 2.480 125.402 122.820 0.170 0.000 2.584 46 A HA 0.011 4.331 4.320 -0.000 0.000 0.239 46 A C 0.069 177.819 177.584 0.277 0.000 1.043 46 A CA -0.114 52.044 52.037 0.201 0.000 0.756 46 A CB -0.982 18.086 19.000 0.113 0.000 0.963 46 A HN 0.589 nan 8.150 nan 0.000 0.511 47 F N 2.844 122.907 119.950 0.188 0.000 2.504 47 F HA 0.504 5.031 4.527 -0.000 0.000 0.369 47 F C -0.067 175.706 175.800 -0.045 0.000 1.082 47 F CA 0.060 58.093 58.000 0.055 0.000 1.216 47 F CB 0.249 39.258 39.000 0.015 0.000 1.108 47 F HN 0.426 nan 8.300 nan 0.000 0.554 48 I N 8.137 128.200 120.570 -0.844 0.000 2.512 48 I HA 0.253 4.423 4.170 -0.000 0.000 0.287 48 I C -2.155 173.188 176.117 -1.291 0.000 1.069 48 I CA -2.021 58.688 61.300 -0.984 0.000 1.056 48 I CB 2.080 39.551 38.000 -0.881 0.000 1.229 48 I HN 0.414 nan 8.210 nan 0.000 0.429 49 P HA 0.080 nan 4.420 nan 0.000 0.238 49 P C -0.703 176.298 177.300 -0.497 0.000 1.714 49 P CA -0.122 62.519 63.100 -0.765 0.000 0.908 49 P CB -0.663 30.770 31.700 -0.445 0.000 1.893 50 Y N 0.384 120.482 120.300 -0.337 0.000 2.683 50 Y HA -0.080 4.470 4.550 -0.000 0.000 0.340 50 Y C 2.282 178.072 175.900 -0.183 0.000 1.245 50 Y CA 0.673 58.688 58.100 -0.142 0.000 1.485 50 Y CB 0.150 38.581 38.460 -0.049 0.000 1.328 50 Y HN 0.316 nan 8.280 nan 0.000 0.603 51 H N 1.416 120.669 119.070 0.305 0.000 2.512 51 H HA -0.072 4.484 4.556 -0.000 0.000 0.279 51 H C 1.558 176.995 175.328 0.182 0.000 0.999 51 H CA 1.405 57.559 56.048 0.177 0.000 1.283 51 H CB 0.255 30.096 29.762 0.131 0.000 1.421 51 H HN 0.762 nan 8.280 nan 0.000 0.554 52 H N -0.932 118.214 119.070 0.127 0.000 2.539 52 H HA 0.239 4.795 4.556 -0.000 0.000 0.269 52 H C 0.480 175.835 175.328 0.044 0.000 0.980 52 H CA -0.039 56.047 56.048 0.063 0.000 1.152 52 H CB -0.082 29.692 29.762 0.020 0.000 1.407 52 H HN 0.140 nan 8.280 nan 0.000 0.564 53 L N 0.160 121.229 121.223 -0.257 0.000 2.279 53 L HA 0.390 4.730 4.340 -0.000 0.000 0.262 53 L C 0.410 177.242 176.870 -0.063 0.000 1.019 53 L CA -1.521 53.190 54.840 -0.214 0.000 0.823 53 L CB 1.591 43.478 42.059 -0.286 0.000 1.358 53 L HN -0.059 nan 8.230 nan 0.000 0.432 54 R N 0.794 121.288 120.500 -0.010 0.000 3.405 54 R HA -0.151 4.189 4.340 -0.000 0.000 0.258 54 R C -0.393 175.916 176.300 0.014 0.000 1.030 54 R CA 0.288 56.406 56.100 0.031 0.000 0.691 54 R CB -1.943 28.380 30.300 0.039 0.000 1.093 54 R HN 0.299 nan 8.270 nan 0.000 0.448 55 I N 0.979 121.558 120.570 0.015 0.000 2.815 55 I HA -0.087 4.083 4.170 -0.000 0.000 0.291 55 I C 0.843 176.920 176.117 -0.066 0.000 1.209 55 I CA 0.955 62.251 61.300 -0.008 0.000 1.431 55 I CB 0.310 38.314 38.000 0.006 0.000 1.351 55 I HN 0.177 nan 8.210 nan 0.000 0.585 56 R N 4.450 124.893 120.500 -0.095 0.000 2.713 56 R HA 0.205 4.545 4.340 -0.000 0.000 0.282 56 R C 0.432 176.643 176.300 -0.148 0.000 1.472 56 R CA -0.234 55.755 56.100 -0.184 0.000 1.060 56 R CB 1.271 31.472 30.300 -0.165 0.000 1.237 56 R HN 0.746 nan 8.270 nan 0.000 0.484 57 T N -1.942 112.513 114.554 -0.165 0.000 3.001 57 T HA 0.225 4.575 4.350 -0.000 0.000 0.251 57 T C 0.509 175.126 174.700 -0.137 0.000 1.040 57 T CA -0.009 62.022 62.100 -0.114 0.000 0.985 57 T CB 0.749 69.570 68.868 -0.079 0.000 1.011 57 T HN 0.368 nan 8.240 nan 0.000 0.509 58 K N 1.479 121.750 120.400 -0.214 0.000 2.569 58 K HA 0.511 4.831 4.320 -0.000 0.000 0.259 58 K C -3.260 173.131 176.600 -0.347 0.000 0.932 58 K CA -1.367 54.792 56.287 -0.214 0.000 0.833 58 K CB 1.703 34.108 32.500 -0.158 0.000 1.340 58 K HN -0.146 nan 8.250 nan 0.000 0.429 59 P HA 0.190 nan 4.420 nan 0.000 0.274 59 P C -0.706 176.353 177.300 -0.402 0.000 1.237 59 P CA -0.138 62.748 63.100 -0.356 0.000 0.793 59 P CB 0.292 31.875 31.700 -0.195 0.000 0.977 60 F N -0.138 119.553 119.950 -0.431 0.000 2.496 60 F HA 0.012 4.539 4.527 -0.000 0.000 0.344 60 F C 1.847 177.273 175.800 -0.624 0.000 1.155 60 F CA 0.230 57.757 58.000 -0.789 0.000 1.302 60 F CB 0.305 38.443 39.000 -1.437 0.000 1.159 60 F HN 0.213 nan 8.300 nan 0.000 0.595 61 S N 1.826 117.404 115.700 -0.202 0.000 2.803 61 S HA 0.039 4.509 4.470 -0.000 0.000 0.228 61 S C -0.874 173.915 174.600 0.316 0.000 0.953 61 S CA -0.166 58.106 58.200 0.121 0.000 0.983 61 S CB -0.789 62.564 63.200 0.254 0.000 0.784 61 S HN 0.565 nan 8.310 nan 0.000 0.498 62 W N -2.168 119.218 121.300 0.143 0.000 2.988 62 W HA 0.686 5.346 4.660 -0.000 0.000 0.355 62 W C 0.506 177.047 176.519 0.037 0.000 1.233 62 W CA -0.566 56.819 57.345 0.066 0.000 1.176 62 W CB -0.200 29.280 29.460 0.034 0.000 1.477 62 W HN 0.102 nan 8.180 nan 0.000 0.582 63 G N 1.724 110.687 108.800 0.272 0.000 2.627 63 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.312 63 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.312 63 G C 0.529 175.456 174.900 0.045 0.000 1.299 63 G CA 1.613 46.780 45.100 0.112 0.000 0.989 63 G HN 1.361 nan 8.290 nan 0.000 0.547 64 D N 1.187 121.615 120.400 0.047 0.000 2.328 64 D HA 0.356 4.996 4.640 -0.000 0.000 0.226 64 D C 1.755 178.067 176.300 0.021 0.000 1.066 64 D CA 1.083 55.111 54.000 0.047 0.000 0.861 64 D CB -0.458 40.392 40.800 0.084 0.000 0.912 64 D HN 2.156 nan 8.370 nan 0.000 0.521 65 G N 0.799 109.585 108.800 -0.024 0.000 2.179 65 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.260 65 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.260 65 G C 0.822 175.708 174.900 -0.023 0.000 0.977 65 G CA 0.420 45.470 45.100 -0.084 0.000 0.641 65 G HN 0.536 nan 8.290 nan 0.000 0.533 66 N N -0.701 118.032 118.700 0.055 0.000 2.143 66 N HA 0.217 4.957 4.740 -0.000 0.000 0.222 66 N C 0.065 175.538 175.510 -0.062 0.000 1.264 66 N CA -0.044 53.003 53.050 -0.006 0.000 0.897 66 N CB 0.489 38.908 38.487 -0.113 0.000 1.092 66 N HN 0.523 nan 8.380 nan 0.000 0.516 67 H N -0.456 118.640 119.070 0.043 0.000 2.481 67 H HA 0.300 4.856 4.556 -0.000 0.000 0.333 67 H C 0.088 175.416 175.328 0.001 0.000 1.066 67 H CA -0.617 55.408 56.048 -0.038 0.000 1.209 67 H CB 1.294 30.951 29.762 -0.175 0.000 1.445 67 H HN 0.053 nan 8.280 nan 0.000 0.488 68 T N -0.356 114.292 114.554 0.157 0.000 2.860 68 T HA -0.018 4.332 4.350 -0.000 0.000 0.299 68 T C 1.355 176.163 174.700 0.179 0.000 1.045 68 T CA -0.473 61.616 62.100 -0.018 0.000 1.071 68 T CB 0.501 69.438 68.868 0.115 0.000 0.985 68 T HN 0.523 nan 8.240 nan 0.000 0.537 69 F N 0.546 120.429 119.950 -0.112 0.000 2.154 69 F HA 0.068 4.595 4.527 -0.000 0.000 0.301 69 F C 1.130 176.548 175.800 -0.637 0.000 1.087 69 F CA 1.345 58.956 58.000 -0.647 0.000 1.274 69 F CB -0.068 38.223 39.000 -1.181 0.000 1.009 69 F HN 0.590 nan 8.300 nan 0.000 0.485 70 F N -1.396 118.630 119.950 0.128 0.000 2.831 70 F HA 0.170 4.697 4.527 -0.000 0.000 0.355 70 F C -0.004 175.845 175.800 0.081 0.000 1.341 70 F CA -0.869 57.171 58.000 0.066 0.000 1.201 70 F CB -0.552 38.502 39.000 0.090 0.000 1.058 70 F HN -0.217 nan 8.300 nan 0.000 0.514 71 H N 1.861 121.016 119.070 0.141 0.000 3.070 71 H HA 0.011 4.567 4.556 -0.000 0.000 0.313 71 H C -0.058 175.347 175.328 0.128 0.000 0.997 71 H CA 0.525 56.660 56.048 0.144 0.000 1.438 71 H CB 0.410 30.283 29.762 0.184 0.000 1.455 71 H HN 0.237 nan 8.280 nan 0.000 0.575 72 N N 6.319 124.801 118.700 -0.363 0.000 2.518 72 N HA 0.205 4.945 4.740 -0.000 0.000 0.254 72 N C -2.207 173.097 175.510 -0.344 0.000 0.979 72 N CA -2.540 50.379 53.050 -0.219 0.000 0.930 72 N CB 1.655 40.088 38.487 -0.090 0.000 1.152 72 N HN 0.375 nan 8.380 nan 0.000 0.505 73 P HA -0.148 nan 4.420 nan 0.000 0.216 73 P C 1.377 178.695 177.300 0.031 0.000 1.153 73 P CA 1.011 64.138 63.100 0.044 0.000 0.858 73 P CB 0.377 32.160 31.700 0.140 0.000 0.789 74 R N -0.029 120.448 120.500 -0.037 0.000 2.091 74 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 74 R C 1.660 177.932 176.300 -0.048 0.000 1.136 74 R CA 2.210 58.258 56.100 -0.085 0.000 0.959 74 R CB -0.630 29.576 30.300 -0.156 0.000 0.856 74 R HN 0.234 nan 8.270 nan 0.000 0.437 75 V N -3.350 116.574 119.914 0.016 0.000 3.502 75 V HA 0.301 4.421 4.120 -0.000 0.000 0.288 75 V C -0.389 175.819 176.094 0.191 0.000 1.461 75 V CA -0.395 61.978 62.300 0.121 0.000 1.029 75 V CB 0.420 32.265 31.823 0.036 0.000 0.843 75 V HN 0.005 nan 8.190 nan 0.000 0.438 76 N N 3.650 122.381 118.700 0.052 0.000 2.621 76 N HA 0.457 5.197 4.740 -0.000 0.000 0.237 76 N C -2.990 172.485 175.510 -0.058 0.000 0.997 76 N CA -1.162 51.863 53.050 -0.043 0.000 0.918 76 N CB 1.660 40.038 38.487 -0.182 0.000 1.122 76 N HN 0.355 nan 8.380 nan 0.000 0.510 77 P HA 0.146 nan 4.420 nan 0.000 0.272 77 P C 0.221 177.403 177.300 -0.196 0.000 1.230 77 P CA -0.238 62.547 63.100 -0.525 0.000 0.788 77 P CB 1.377 32.446 31.700 -1.051 0.000 0.949 78 L N 2.724 123.811 121.223 -0.226 0.000 2.454 78 L HA 0.227 4.567 4.340 -0.000 0.000 0.256 78 L C -1.050 175.741 176.870 -0.133 0.000 1.136 78 L CA -2.062 52.682 54.840 -0.159 0.000 0.804 78 L CB -0.009 41.923 42.059 -0.211 0.000 1.181 78 L HN 0.193 nan 8.230 nan 0.000 0.469 79 P HA -0.163 nan 4.420 nan 0.000 0.218 79 P C 1.157 178.509 177.300 0.086 0.000 1.146 79 P CA 1.384 64.502 63.100 0.029 0.000 0.820 79 P CB -0.007 31.683 31.700 -0.016 0.000 0.778 80 T N -5.620 108.910 114.554 -0.039 0.000 3.060 80 T HA 0.492 4.842 4.350 -0.000 0.000 0.249 80 T C 0.854 175.394 174.700 -0.267 0.000 1.079 80 T CA 0.210 62.289 62.100 -0.035 0.000 1.013 80 T CB -0.097 68.738 68.868 -0.054 0.000 0.975 80 T HN 0.282 nan 8.240 nan 0.000 0.518 81 G N 0.093 108.416 108.800 -0.795 0.000 2.354 81 G HA2 0.181 4.141 3.960 -0.000 0.000 0.582 81 G HA3 0.181 4.141 3.960 -0.000 0.000 0.582 81 G C -1.168 173.208 174.900 -0.875 0.000 1.316 81 G CA -1.187 42.944 45.100 -1.614 0.000 0.995 81 G HN 0.217 nan 8.290 nan 0.000 0.573 82 Y N 0.689 120.635 120.300 -0.591 0.000 2.546 82 Y HA 0.359 4.909 4.550 -0.000 0.000 0.351 82 Y C 1.564 177.377 175.900 -0.144 0.000 1.266 82 Y CA 0.834 58.784 58.100 -0.251 0.000 1.487 82 Y CB 0.435 38.805 38.460 -0.149 0.000 1.365 82 Y HN 0.576 nan 8.280 nan 0.000 0.642 83 E N 0.870 121.164 120.200 0.158 0.000 2.283 83 E HA 0.200 4.550 4.350 -0.000 0.000 0.267 83 E C -0.394 176.253 176.600 0.078 0.000 1.045 83 E CA -1.015 55.446 56.400 0.103 0.000 0.884 83 E CB 0.892 30.687 29.700 0.158 0.000 1.106 83 E HN 0.388 nan 8.360 nan 0.000 0.408 84 K N 0.000 120.430 120.400 0.051 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.306 56.287 0.032 0.000 0.838 84 K CB 0.000 32.514 32.500 0.024 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543