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 3abf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVVLKVTLLE GRPPEKKREL VRRLTEMASR LLGEPYEEVR VILYEVRRDQ DATA SEQUENCE WAAGGVLFSD KEGT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 V N 4.147 124.053 119.914 -0.014 0.000 2.709 2 V HA 0.723 4.811 4.120 -0.052 0.000 0.308 2 V C -0.949 175.131 176.094 -0.022 0.000 1.062 2 V CA -0.674 61.615 62.300 -0.017 0.000 0.901 2 V CB 2.177 33.988 31.823 -0.021 0.000 1.003 2 V HN 0.667 nan 8.190 nan 0.000 0.425 3 V N 5.920 125.823 119.914 -0.019 0.000 2.448 3 V HA 0.515 4.604 4.120 -0.052 0.000 0.295 3 V C -0.415 175.669 176.094 -0.018 0.000 1.025 3 V CA -0.508 61.780 62.300 -0.021 0.000 0.859 3 V CB 1.693 33.505 31.823 -0.019 0.000 0.988 3 V HN 0.634 nan 8.190 nan 0.000 0.431 4 L N 4.941 126.152 121.223 -0.020 0.000 2.298 4 L HA 0.585 4.894 4.340 -0.052 0.000 0.284 4 L C -0.085 176.782 176.870 -0.004 0.000 1.013 4 L CA -0.405 54.427 54.840 -0.012 0.000 0.824 4 L CB 1.404 43.451 42.059 -0.020 0.000 1.221 4 L HN 0.558 nan 8.230 nan 0.000 0.418 5 K N 3.142 123.546 120.400 0.007 0.000 2.265 5 K HA 0.568 4.857 4.320 -0.052 0.000 0.267 5 K C -1.171 175.452 176.600 0.039 0.000 0.994 5 K CA -0.554 55.746 56.287 0.021 0.000 0.860 5 K CB 1.656 34.165 32.500 0.016 0.000 1.099 5 K HN 0.350 nan 8.250 nan 0.000 0.448 6 V N 3.839 123.779 119.914 0.044 0.000 2.347 6 V HA 0.239 4.328 4.120 -0.052 0.000 0.280 6 V C -0.293 175.822 176.094 0.034 0.000 1.021 6 V CA -0.720 61.604 62.300 0.039 0.000 0.847 6 V CB 1.493 33.329 31.823 0.023 0.000 0.990 6 V HN 0.800 nan 8.190 nan 0.000 0.444 7 T N 7.800 122.363 114.554 0.014 0.000 2.749 7 T HA 0.737 5.056 4.350 -0.052 0.000 0.287 7 T C -0.332 174.284 174.700 -0.139 0.000 0.970 7 T CA -0.202 61.810 62.100 -0.148 0.000 0.980 7 T CB 0.433 69.195 68.868 -0.176 0.000 0.924 7 T HN 0.674 nan 8.240 nan 0.000 0.456 8 L N 0.686 121.768 121.223 -0.235 0.000 2.568 8 L HA 0.684 4.993 4.340 -0.052 0.000 0.257 8 L C -1.260 175.552 176.870 -0.096 0.000 1.024 8 L CA -1.556 53.272 54.840 -0.020 0.000 0.854 8 L CB 1.298 43.369 42.059 0.019 0.000 1.460 8 L HN 0.355 nan 8.230 nan 0.000 0.409 9 L N 1.478 122.741 121.223 0.066 0.000 2.456 9 L HA 0.250 4.559 4.340 -0.052 0.000 0.272 9 L C 0.687 177.521 176.870 -0.060 0.000 1.189 9 L CA 0.181 55.014 54.840 -0.011 0.000 0.846 9 L CB 0.786 42.812 42.059 -0.054 0.000 1.111 9 L HN 0.713 nan 8.230 nan 0.000 0.475 10 E N 1.130 121.288 120.200 -0.070 0.000 2.404 10 E HA 0.259 4.578 4.350 -0.052 0.000 0.261 10 E C 0.821 177.398 176.600 -0.038 0.000 1.074 10 E CA 0.879 57.246 56.400 -0.054 0.000 0.917 10 E CB 0.587 30.259 29.700 -0.046 0.000 0.965 10 E HN 0.747 nan 8.360 nan 0.000 0.433 11 G N 3.199 111.981 108.800 -0.029 0.000 2.336 11 G HA2 -0.170 3.759 3.960 -0.052 0.000 0.194 11 G HA3 -0.170 3.759 3.960 -0.052 0.000 0.194 11 G C -0.079 174.808 174.900 -0.020 0.000 0.999 11 G CA -0.466 44.620 45.100 -0.024 0.000 0.669 11 G HN 0.440 nan 8.290 nan 0.000 0.482 12 R N 1.924 122.411 120.500 -0.021 0.000 2.640 12 R HA 0.289 4.598 4.340 -0.052 0.000 0.270 12 R C -1.993 174.300 176.300 -0.011 0.000 1.024 12 R CA -0.824 55.266 56.100 -0.016 0.000 1.085 12 R CB -0.193 30.098 30.300 -0.015 0.000 0.963 12 R HN 0.358 nan 8.270 nan 0.000 0.426 13 P HA 0.126 nan 4.420 nan 0.000 0.272 13 P C -2.123 175.175 177.300 -0.004 0.000 1.223 13 P CA -1.419 61.677 63.100 -0.006 0.000 0.784 13 P CB 0.323 32.020 31.700 -0.005 0.000 0.923 14 P HA -0.243 nan 4.420 nan 0.000 0.215 14 P C 1.684 178.984 177.300 0.001 0.000 1.163 14 P CA 1.844 64.944 63.100 -0.000 0.000 0.894 14 P CB -0.162 31.539 31.700 0.001 0.000 0.791 15 E N 0.510 120.711 120.200 0.001 0.000 2.118 15 E HA -0.260 4.059 4.350 -0.052 0.000 0.195 15 E C 1.899 178.501 176.600 0.002 0.000 0.992 15 E CA 1.630 58.032 56.400 0.003 0.000 0.804 15 E CB -0.755 28.947 29.700 0.002 0.000 0.741 15 E HN 0.100 nan 8.360 nan 0.000 0.458 16 K N 1.440 121.840 120.400 0.000 0.000 2.057 16 K HA -0.077 4.212 4.320 -0.052 0.000 0.206 16 K C 2.115 178.715 176.600 -0.000 0.000 1.050 16 K CA 1.716 58.003 56.287 -0.001 0.000 0.935 16 K CB -0.031 32.467 32.500 -0.003 0.000 0.715 16 K HN 0.114 nan 8.250 nan 0.000 0.439 17 K N -0.161 120.238 120.400 -0.001 0.000 2.057 17 K HA -0.114 4.175 4.320 -0.052 0.000 0.207 17 K C 2.332 178.933 176.600 0.001 0.000 1.049 17 K CA 1.431 57.718 56.287 -0.001 0.000 0.931 17 K CB -0.177 32.322 32.500 -0.002 0.000 0.714 17 K HN 0.091 nan 8.250 nan 0.000 0.440 18 R N 1.486 121.988 120.500 0.003 0.000 2.081 18 R HA -0.186 4.123 4.340 -0.052 0.000 0.235 18 R C 2.176 178.481 176.300 0.009 0.000 1.131 18 R CA 1.736 57.840 56.100 0.007 0.000 0.960 18 R CB -0.003 30.303 30.300 0.009 0.000 0.856 18 R HN 0.247 nan 8.270 nan 0.000 0.436 19 E N 0.146 120.351 120.200 0.007 0.000 2.072 19 E HA -0.181 4.138 4.350 -0.052 0.000 0.191 19 E C 2.012 178.615 176.600 0.006 0.000 0.985 19 E CA 0.691 57.096 56.400 0.009 0.000 0.801 19 E CB -0.001 29.703 29.700 0.008 0.000 0.750 19 E HN 0.247 nan 8.360 nan 0.000 0.452 20 L N 1.057 122.282 121.223 0.002 0.000 1.989 20 L HA -0.156 4.153 4.340 -0.052 0.000 0.211 20 L C 2.362 179.228 176.870 -0.007 0.000 1.071 20 L CA 1.493 56.332 54.840 -0.001 0.000 0.749 20 L CB -0.975 41.083 42.059 -0.001 0.000 0.890 20 L HN 0.119 nan 8.230 nan 0.000 0.431 21 V N 0.396 120.305 119.914 -0.008 0.000 2.392 21 V HA -0.299 3.790 4.120 -0.052 0.000 0.249 21 V C 2.809 178.887 176.094 -0.026 0.000 1.059 21 V CA 1.866 64.155 62.300 -0.018 0.000 1.051 21 V CB -0.601 31.215 31.823 -0.011 0.000 0.658 21 V HN 0.470 nan 8.190 nan 0.000 0.455 22 R N -0.321 120.176 120.500 -0.005 0.000 2.062 22 R HA -0.123 4.186 4.340 -0.052 0.000 0.231 22 R C 2.692 178.991 176.300 -0.002 0.000 1.136 22 R CA 1.860 57.966 56.100 0.010 0.000 0.948 22 R CB -0.538 29.783 30.300 0.035 0.000 0.845 22 R HN 0.525 nan 8.270 nan 0.000 0.430 23 R N 1.336 121.837 120.500 0.001 0.000 2.083 23 R HA -0.068 4.241 4.340 -0.052 0.000 0.237 23 R C 2.219 178.507 176.300 -0.020 0.000 1.137 23 R CA 1.677 57.777 56.100 0.001 0.000 0.951 23 R CB -1.637 28.666 30.300 0.004 0.000 0.851 23 R HN 0.200 nan 8.270 nan 0.000 0.434 24 L N 0.530 121.735 121.223 -0.030 0.000 2.046 24 L HA -0.157 4.152 4.340 -0.052 0.000 0.208 24 L C 2.769 179.587 176.870 -0.085 0.000 1.077 24 L CA 2.133 56.947 54.840 -0.043 0.000 0.747 24 L CB -0.599 41.438 42.059 -0.037 0.000 0.896 24 L HN 0.404 nan 8.230 nan 0.000 0.432 25 T N -1.238 113.236 114.554 -0.133 0.000 2.881 25 T HA -0.216 4.103 4.350 -0.052 0.000 0.270 25 T C 1.714 176.220 174.700 -0.323 0.000 1.068 25 T CA 1.257 63.192 62.100 -0.275 0.000 1.131 25 T CB -0.067 68.570 68.868 -0.384 0.000 0.871 25 T HN 0.388 nan 8.240 nan 0.000 0.479 26 E N 0.855 120.967 120.200 -0.147 0.000 2.028 26 E HA -0.147 4.172 4.350 -0.052 0.000 0.191 26 E C 2.645 179.241 176.600 -0.007 0.000 0.988 26 E CA 1.465 57.856 56.400 -0.015 0.000 0.799 26 E CB -0.265 29.470 29.700 0.058 0.000 0.755 26 E HN 0.519 nan 8.360 nan 0.000 0.447 27 M N 0.735 120.324 119.600 -0.018 0.000 2.117 27 M HA 0.102 4.551 4.480 -0.052 0.000 0.262 27 M C 2.495 178.785 176.300 -0.017 0.000 1.065 27 M CA 2.239 57.534 55.300 -0.007 0.000 1.114 27 M CB -1.556 31.040 32.600 -0.007 0.000 1.361 27 M HN 0.359 nan 8.290 nan 0.000 0.408 28 A N -0.762 122.031 122.820 -0.044 0.000 1.929 28 A HA -0.026 4.263 4.320 -0.052 0.000 0.216 28 A C 2.580 180.141 177.584 -0.039 0.000 1.176 28 A CA 2.132 54.143 52.037 -0.043 0.000 0.628 28 A CB -1.061 17.902 19.000 -0.061 0.000 0.816 28 A HN 0.808 nan 8.150 nan 0.000 0.444 29 S N -0.580 115.082 115.700 -0.064 0.000 2.382 29 S HA -0.196 4.243 4.470 -0.052 0.000 0.228 29 S C 2.186 176.813 174.600 0.045 0.000 1.027 29 S CA 1.530 59.723 58.200 -0.013 0.000 0.991 29 S CB -0.363 62.831 63.200 -0.010 0.000 0.823 29 S HN 0.630 nan 8.310 nan 0.000 0.469 30 R N 0.304 120.830 120.500 0.043 0.000 2.056 30 R HA 0.094 4.403 4.340 -0.052 0.000 0.227 30 R C 2.345 178.661 176.300 0.027 0.000 1.149 30 R CA 1.662 57.790 56.100 0.046 0.000 0.937 30 R CB -0.552 29.774 30.300 0.044 0.000 0.835 30 R HN 0.449 nan 8.270 nan 0.000 0.430 31 L N 0.927 122.160 121.223 0.016 0.000 2.275 31 L HA -0.100 4.209 4.340 -0.052 0.000 0.215 31 L C 1.749 178.625 176.870 0.010 0.000 1.119 31 L CA 0.789 55.636 54.840 0.012 0.000 0.790 31 L CB -0.079 41.984 42.059 0.007 0.000 0.919 31 L HN 0.325 nan 8.230 nan 0.000 0.443 32 L N -0.524 120.704 121.223 0.008 0.000 2.728 32 L HA 0.282 4.591 4.340 -0.052 0.000 0.238 32 L C 1.079 177.956 176.870 0.012 0.000 1.143 32 L CA -0.086 54.759 54.840 0.007 0.000 0.937 32 L CB -0.044 42.015 42.059 0.000 0.000 1.225 32 L HN 0.305 nan 8.230 nan 0.000 0.507 33 G N 1.202 110.014 108.800 0.020 0.000 2.371 33 G HA2 -0.229 3.699 3.960 -0.052 0.000 0.299 33 G HA3 -0.229 3.699 3.960 -0.052 0.000 0.299 33 G C -0.064 174.853 174.900 0.028 0.000 1.014 33 G CA 0.162 45.277 45.100 0.026 0.000 1.097 33 G HN 0.346 nan 8.290 nan 0.000 0.512 34 E N -0.148 120.073 120.200 0.035 0.000 2.222 34 E HA 0.390 4.709 4.350 -0.052 0.000 0.267 34 E C -2.562 174.083 176.600 0.075 0.000 0.884 34 E CA -1.955 54.467 56.400 0.037 0.000 0.764 34 E CB 2.315 32.023 29.700 0.014 0.000 1.169 34 E HN 0.112 nan 8.360 nan 0.000 0.413 35 P HA 0.131 nan 4.420 nan 0.000 0.276 35 P C 0.430 177.836 177.300 0.176 0.000 1.230 35 P CA 0.031 63.207 63.100 0.126 0.000 0.776 35 P CB 0.374 32.120 31.700 0.076 0.000 0.888 36 Y N 1.377 121.677 120.300 0.001 0.000 2.062 36 Y HA -0.360 4.160 4.550 -0.049 0.000 0.273 36 Y C 2.067 177.967 175.900 0.001 0.000 1.206 36 Y CA 1.426 59.527 58.100 0.002 0.000 1.125 36 Y CB -0.378 38.083 38.460 0.002 0.000 0.951 36 Y HN 0.414 nan 8.280 nan 0.000 0.501 37 E N -0.153 120.148 120.200 0.168 0.000 2.333 37 E HA -0.174 4.145 4.350 -0.052 0.000 0.200 37 E C 1.464 178.090 176.600 0.044 0.000 1.010 37 E CA 1.170 57.621 56.400 0.085 0.000 0.841 37 E CB -0.164 29.574 29.700 0.064 0.000 0.757 37 E HN 0.442 nan 8.360 nan 0.000 0.508 38 E N -0.310 119.914 120.200 0.039 0.000 2.474 38 E HA 0.083 4.402 4.350 -0.052 0.000 0.195 38 E C -0.432 176.161 176.600 -0.011 0.000 1.039 38 E CA 0.040 56.448 56.400 0.013 0.000 0.881 38 E CB 0.821 30.532 29.700 0.018 0.000 0.970 38 E HN 0.001 nan 8.360 nan 0.000 0.486 39 V N 3.496 123.388 119.914 -0.036 0.000 2.333 39 V HA 0.249 4.338 4.120 -0.052 0.000 0.274 39 V C 0.105 176.160 176.094 -0.066 0.000 1.028 39 V CA -0.584 61.672 62.300 -0.074 0.000 0.851 39 V CB 1.096 32.825 31.823 -0.156 0.000 1.000 39 V HN -0.031 nan 8.190 nan 0.000 0.456 40 R N 3.829 124.301 120.500 -0.045 0.000 2.460 40 R HA 0.729 5.038 4.340 -0.052 0.000 0.303 40 R C -1.031 175.247 176.300 -0.036 0.000 0.968 40 R CA -0.677 55.402 56.100 -0.035 0.000 0.889 40 R CB 2.078 32.365 30.300 -0.023 0.000 1.123 40 R HN 0.423 nan 8.270 nan 0.000 0.455 41 V N 4.592 124.487 119.914 -0.032 0.000 2.540 41 V HA 0.538 4.627 4.120 -0.052 0.000 0.302 41 V C 0.123 176.209 176.094 -0.013 0.000 1.035 41 V CA -0.727 61.558 62.300 -0.025 0.000 0.873 41 V CB 2.190 33.996 31.823 -0.030 0.000 0.992 41 V HN 0.581 nan 8.190 nan 0.000 0.428 42 I N 5.173 125.740 120.570 -0.005 0.000 2.465 42 I HA 0.447 4.586 4.170 -0.052 0.000 0.291 42 I C -0.767 175.365 176.117 0.025 0.000 1.014 42 I CA -0.539 60.763 61.300 0.004 0.000 1.093 42 I CB 2.012 40.009 38.000 -0.005 0.000 1.267 42 I HN 0.339 nan 8.210 nan 0.000 0.431 43 L N 6.769 128.010 121.223 0.031 0.000 2.264 43 L HA 0.331 4.640 4.340 -0.052 0.000 0.287 43 L C -0.686 176.238 176.870 0.090 0.000 1.039 43 L CA -0.518 54.346 54.840 0.040 0.000 0.829 43 L CB 0.600 42.668 42.059 0.015 0.000 1.211 43 L HN 0.585 nan 8.230 nan 0.000 0.427 44 Y N 4.326 124.583 120.300 -0.071 0.000 2.676 44 Y HA 0.237 4.779 4.550 -0.014 0.000 0.338 44 Y C 0.040 175.863 175.900 -0.128 0.000 1.057 44 Y CA -0.829 57.212 58.100 -0.098 0.000 1.314 44 Y CB 0.513 38.902 38.460 -0.117 0.000 1.164 44 Y HN 0.571 nan 8.280 nan 0.000 0.509 45 E N 5.592 125.726 120.200 -0.110 0.000 2.194 45 E HA 0.266 4.585 4.350 -0.052 0.000 0.284 45 E C -0.740 175.645 176.600 -0.358 0.000 1.035 45 E CA -0.707 55.553 56.400 -0.232 0.000 0.836 45 E CB 1.710 31.356 29.700 -0.090 0.000 1.070 45 E HN 0.521 nan 8.360 nan 0.000 0.401 46 V N 0.949 120.569 119.914 -0.491 0.000 2.630 46 V HA 0.516 4.605 4.120 -0.052 0.000 0.305 46 V C 0.046 176.044 176.094 -0.161 0.000 1.046 46 V CA -1.070 60.970 62.300 -0.433 0.000 0.934 46 V CB 1.587 32.968 31.823 -0.737 0.000 1.003 46 V HN 0.565 nan 8.190 nan 0.000 0.451 47 R N 2.394 122.853 120.500 -0.068 0.000 2.560 47 R HA 0.432 4.741 4.340 -0.052 0.000 0.270 47 R C 1.169 177.526 176.300 0.096 0.000 1.074 47 R CA -0.570 55.536 56.100 0.010 0.000 1.140 47 R CB 0.889 31.200 30.300 0.019 0.000 1.073 47 R HN 0.723 nan 8.270 nan 0.000 0.527 48 R N 0.912 121.480 120.500 0.112 0.000 2.152 48 R HA -0.121 4.188 4.340 -0.052 0.000 0.232 48 R C 0.830 177.272 176.300 0.236 0.000 1.117 48 R CA 1.594 57.821 56.100 0.212 0.000 0.981 48 R CB -0.076 30.316 30.300 0.155 0.000 0.870 48 R HN 0.661 nan 8.270 nan 0.000 0.451 49 D N -0.373 120.114 120.400 0.145 0.000 2.336 49 D HA -0.069 4.540 4.640 -0.052 0.000 0.228 49 D C 0.644 177.015 176.300 0.118 0.000 1.120 49 D CA 0.293 54.364 54.000 0.118 0.000 0.839 49 D CB 0.238 41.083 40.800 0.075 0.000 0.932 49 D HN 0.245 nan 8.370 nan 0.000 0.509 50 Q N -1.169 118.725 119.800 0.156 0.000 2.140 50 Q HA 0.151 4.459 4.340 -0.052 0.000 0.227 50 Q C -0.778 175.357 176.000 0.226 0.000 0.798 50 Q CA -0.429 55.452 55.803 0.129 0.000 0.987 50 Q CB 1.125 29.893 28.738 0.050 0.000 1.161 50 Q HN 0.152 nan 8.270 nan 0.000 0.480 51 W N 0.855 122.226 121.300 0.119 0.000 2.839 51 W HA 0.703 5.341 4.660 -0.036 0.000 0.334 51 W C -1.457 175.071 176.519 0.015 0.000 1.064 51 W CA -1.162 56.277 57.345 0.157 0.000 1.236 51 W CB 1.527 31.196 29.460 0.347 0.000 1.405 51 W HN -0.107 nan 8.180 nan 0.000 0.478 52 A N 2.767 125.654 122.820 0.111 0.000 2.498 52 A HA 0.968 5.257 4.320 -0.052 0.000 0.298 52 A C -1.679 175.700 177.584 -0.341 0.000 1.075 52 A CA -0.520 51.365 52.037 -0.255 0.000 0.714 52 A CB 1.562 20.504 19.000 -0.097 0.000 1.299 52 A HN 1.130 nan 8.150 nan 0.000 0.407 53 A N 0.007 122.551 122.820 -0.460 0.000 2.427 53 A HA 0.708 4.997 4.320 -0.052 0.000 0.298 53 A C 0.703 178.141 177.584 -0.242 0.000 1.036 53 A CA 0.166 52.002 52.037 -0.334 0.000 0.701 53 A CB 0.763 19.518 19.000 -0.408 0.000 1.250 53 A HN 2.795 nan 8.150 nan 0.000 0.412 54 G N 0.830 109.541 108.800 -0.149 0.000 2.249 54 G HA2 0.159 4.088 3.960 -0.052 0.000 0.273 54 G HA3 0.159 4.088 3.960 -0.052 0.000 0.273 54 G C 1.678 176.516 174.900 -0.104 0.000 1.036 54 G CA 1.360 46.393 45.100 -0.111 0.000 0.824 54 G HN 2.892 nan 8.290 nan 0.000 0.504 55 G N -3.201 105.539 108.800 -0.100 0.000 2.168 55 G HA2 -0.003 3.926 3.960 -0.052 0.000 0.263 55 G HA3 -0.003 3.926 3.960 -0.052 0.000 0.263 55 G C 0.294 175.138 174.900 -0.093 0.000 0.977 55 G CA 0.681 45.734 45.100 -0.078 0.000 0.659 55 G HN 1.718 nan 8.290 nan 0.000 0.533 56 V N 1.408 121.233 119.914 -0.148 0.000 2.487 56 V HA 0.559 4.648 4.120 -0.052 0.000 0.298 56 V C 0.788 176.741 176.094 -0.234 0.000 1.028 56 V CA -0.926 61.280 62.300 -0.157 0.000 0.860 56 V CB 1.786 33.514 31.823 -0.158 0.000 0.991 56 V HN 0.312 nan 8.190 nan 0.000 0.427 57 L N 3.737 124.875 121.223 -0.142 0.000 2.426 57 L HA 0.250 4.559 4.340 -0.052 0.000 0.271 57 L C 1.114 177.915 176.870 -0.115 0.000 1.169 57 L CA -0.035 54.737 54.840 -0.112 0.000 0.836 57 L CB 0.400 42.462 42.059 0.004 0.000 1.112 57 L HN 0.583 nan 8.230 nan 0.000 0.465 58 F N 0.348 120.310 119.950 0.019 0.000 2.250 58 F HA -0.239 4.254 4.527 -0.057 0.000 0.301 58 F C 2.662 178.470 175.800 0.014 0.000 1.077 58 F CA 1.475 59.477 58.000 0.005 0.000 1.348 58 F CB -0.528 38.486 39.000 0.022 0.000 1.040 58 F HN 0.693 nan 8.300 nan 0.000 0.509 59 S N -0.716 115.099 115.700 0.192 0.000 2.368 59 S HA -0.177 4.262 4.470 -0.052 0.000 0.224 59 S C 1.719 176.361 174.600 0.071 0.000 1.029 59 S CA 1.452 59.722 58.200 0.117 0.000 0.988 59 S CB -0.533 62.723 63.200 0.093 0.000 0.838 59 S HN 0.302 nan 8.310 nan 0.000 0.462 60 D N 1.574 122.001 120.400 0.045 0.000 2.183 60 D HA -0.002 4.607 4.640 -0.052 0.000 0.203 60 D C 1.869 178.179 176.300 0.016 0.000 0.969 60 D CA 0.901 54.913 54.000 0.020 0.000 0.842 60 D CB -0.244 40.557 40.800 0.001 0.000 0.957 60 D HN 0.557 nan 8.370 nan 0.000 0.484 61 K N 0.869 121.281 120.400 0.019 0.000 2.097 61 K HA -0.125 4.163 4.320 -0.052 0.000 0.206 61 K C 1.359 177.984 176.600 0.042 0.000 1.049 61 K CA 0.996 57.294 56.287 0.020 0.000 0.933 61 K CB 0.302 32.816 32.500 0.023 0.000 0.717 61 K HN -0.128 nan 8.250 nan 0.000 0.442 62 E N 0.141 120.379 120.200 0.064 0.000 2.481 62 E HA 0.086 4.405 4.350 -0.052 0.000 0.195 62 E C 0.808 177.428 176.600 0.034 0.000 1.047 62 E CA 0.753 57.185 56.400 0.053 0.000 0.867 62 E CB 0.331 30.069 29.700 0.063 0.000 0.858 62 E HN 0.516 nan 8.360 nan 0.000 0.513 63 G N 0.819 109.636 108.800 0.030 0.000 2.661 63 G HA2 -0.124 3.805 3.960 -0.052 0.000 0.685 63 G HA3 -0.124 3.805 3.960 -0.052 0.000 0.685 63 G C -0.026 174.887 174.900 0.021 0.000 1.298 63 G CA -0.337 44.776 45.100 0.021 0.000 0.855 63 G HN 0.321 nan 8.290 nan 0.000 0.560 64 T N 0.000 114.564 114.554 0.016 0.000 3.816 64 T HA 0.000 4.319 4.350 -0.052 0.000 0.228 64 T CA 0.000 62.109 62.100 0.015 0.000 1.349 64 T CB 0.000 68.877 68.868 0.015 0.000 0.612 64 T HN 0.000 nan 8.240 nan 0.000 0.658