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_F DATA FIRST_RESID 1 DATA SEQUENCE MVVLKVTLLE GRPPEKKREL VRRLTEMASR LLGEPYEEVR VILYEVRRDQ DATA SEQUENCE WAAGGVLFSD KEG 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 V N 3.830 123.736 119.914 -0.012 0.000 2.760 2 V HA 0.704 4.823 4.120 -0.002 0.000 0.309 2 V C -1.066 175.017 176.094 -0.019 0.000 1.077 2 V CA -0.681 61.610 62.300 -0.015 0.000 0.910 2 V CB 2.209 34.020 31.823 -0.020 0.000 1.008 2 V HN 0.660 nan 8.190 nan 0.000 0.424 3 V N 6.011 125.916 119.914 -0.015 0.000 2.409 3 V HA 0.516 4.635 4.120 -0.002 0.000 0.291 3 V C -0.472 175.615 176.094 -0.012 0.000 1.020 3 V CA -0.486 61.806 62.300 -0.015 0.000 0.848 3 V CB 1.607 33.423 31.823 -0.012 0.000 0.990 3 V HN 0.651 nan 8.190 nan 0.000 0.430 4 L N 5.204 126.420 121.223 -0.013 0.000 2.280 4 L HA 0.573 4.911 4.340 -0.002 0.000 0.287 4 L C 0.045 176.919 176.870 0.006 0.000 1.023 4 L CA -0.181 54.656 54.840 -0.006 0.000 0.819 4 L CB 1.262 43.312 42.059 -0.015 0.000 1.212 4 L HN 0.529 nan 8.230 nan 0.000 0.420 5 K N 3.405 123.817 120.400 0.020 0.000 2.307 5 K HA 0.584 4.902 4.320 -0.002 0.000 0.263 5 K C -1.296 175.343 176.600 0.065 0.000 0.973 5 K CA -0.584 55.728 56.287 0.042 0.000 0.846 5 K CB 1.601 34.124 32.500 0.038 0.000 1.100 5 K HN 0.359 nan 8.250 nan 0.000 0.438 6 V N 3.602 123.559 119.914 0.073 0.000 2.370 6 V HA 0.248 4.367 4.120 -0.002 0.000 0.283 6 V C -0.180 175.980 176.094 0.109 0.000 1.023 6 V CA -0.686 61.656 62.300 0.070 0.000 0.857 6 V CB 1.491 33.332 31.823 0.030 0.000 0.985 6 V HN 0.780 nan 8.190 nan 0.000 0.443 7 T N 7.708 122.342 114.554 0.134 0.000 2.749 7 T HA 0.732 5.081 4.350 -0.002 0.000 0.287 7 T C -0.374 174.365 174.700 0.066 0.000 0.970 7 T CA -0.216 61.972 62.100 0.147 0.000 0.980 7 T CB 0.438 69.475 68.868 0.281 0.000 0.924 7 T HN 0.683 nan 8.240 nan 0.000 0.456 8 L N 1.051 122.188 121.223 -0.144 0.000 2.568 8 L HA 0.763 5.102 4.340 -0.002 0.000 0.257 8 L C -1.396 175.059 176.870 -0.692 0.000 1.024 8 L CA -1.561 53.074 54.840 -0.342 0.000 0.854 8 L CB 1.290 43.221 42.059 -0.214 0.000 1.460 8 L HN 0.307 nan 8.230 nan 0.000 0.409 9 L N 2.317 122.929 121.223 -1.018 0.000 2.453 9 L HA 0.226 4.565 4.340 -0.002 0.000 0.272 9 L C 0.697 177.199 176.870 -0.613 0.000 1.182 9 L CA 0.587 54.781 54.840 -1.077 0.000 0.858 9 L CB 0.599 41.888 42.059 -1.284 0.000 1.120 9 L HN 0.871 nan 8.230 nan 0.000 0.474 10 E N 3.245 123.150 120.200 -0.493 0.000 2.447 10 E HA 0.337 4.685 4.350 -0.002 0.000 0.259 10 E C 0.694 177.119 176.600 -0.293 0.000 1.196 10 E CA 0.112 56.323 56.400 -0.316 0.000 0.995 10 E CB 0.207 29.765 29.700 -0.238 0.000 0.974 10 E HN 0.870 nan 8.360 nan 0.000 0.465 11 G N 0.803 109.484 108.800 -0.198 0.000 2.278 11 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.210 11 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.210 11 G C 0.173 174.998 174.900 -0.126 0.000 1.000 11 G CA -0.032 44.972 45.100 -0.161 0.000 0.635 11 G HN 0.486 nan 8.290 nan 0.000 0.495 12 R N 2.534 122.954 120.500 -0.133 0.000 2.570 12 R HA 0.435 4.774 4.340 -0.002 0.000 0.277 12 R C -1.676 174.581 176.300 -0.071 0.000 1.039 12 R CA -0.639 55.402 56.100 -0.098 0.000 1.065 12 R CB 0.199 30.439 30.300 -0.100 0.000 0.964 12 R HN 0.320 nan 8.270 nan 0.000 0.428 13 P HA 0.118 nan 4.420 nan 0.000 0.274 13 P C -2.232 175.047 177.300 -0.035 0.000 1.231 13 P CA -1.460 61.616 63.100 -0.040 0.000 0.790 13 P CB 0.851 32.532 31.700 -0.032 0.000 0.951 14 P HA -0.225 nan 4.420 nan 0.000 0.216 14 P C 1.574 178.862 177.300 -0.019 0.000 1.154 14 P CA 1.623 64.709 63.100 -0.023 0.000 0.865 14 P CB 0.049 31.738 31.700 -0.018 0.000 0.789 15 E N 0.154 120.344 120.200 -0.017 0.000 2.085 15 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 15 E C 1.933 178.524 176.600 -0.015 0.000 0.994 15 E CA 1.674 58.067 56.400 -0.013 0.000 0.801 15 E CB -0.678 29.015 29.700 -0.011 0.000 0.743 15 E HN -0.110 nan 8.360 nan 0.000 0.453 16 K N 0.621 121.009 120.400 -0.020 0.000 2.097 16 K HA -0.049 4.270 4.320 -0.002 0.000 0.205 16 K C 1.843 178.428 176.600 -0.025 0.000 1.050 16 K CA 1.512 57.786 56.287 -0.023 0.000 0.938 16 K CB -0.038 32.444 32.500 -0.030 0.000 0.718 16 K HN 0.075 nan 8.250 nan 0.000 0.442 17 K N 0.014 120.397 120.400 -0.028 0.000 2.062 17 K HA -0.111 4.208 4.320 -0.002 0.000 0.205 17 K C 2.103 178.692 176.600 -0.019 0.000 1.051 17 K CA 1.637 57.908 56.287 -0.028 0.000 0.941 17 K CB -0.141 32.340 32.500 -0.032 0.000 0.719 17 K HN 0.251 nan 8.250 nan 0.000 0.440 18 R N 1.013 121.505 120.500 -0.014 0.000 2.115 18 R HA -0.076 4.263 4.340 -0.002 0.000 0.226 18 R C 1.955 178.252 176.300 -0.004 0.000 1.100 18 R CA 1.489 57.585 56.100 -0.007 0.000 0.980 18 R CB -0.272 30.026 30.300 -0.003 0.000 0.875 18 R HN 0.195 nan 8.270 nan 0.000 0.445 19 E N 0.844 121.040 120.200 -0.006 0.000 2.106 19 E HA -0.167 4.182 4.350 -0.002 0.000 0.192 19 E C 1.876 178.472 176.600 -0.007 0.000 0.984 19 E CA 0.789 57.188 56.400 -0.003 0.000 0.806 19 E CB 0.052 29.749 29.700 -0.004 0.000 0.750 19 E HN 0.320 nan 8.360 nan 0.000 0.458 20 L N 0.281 121.497 121.223 -0.012 0.000 2.027 20 L HA -0.127 4.212 4.340 -0.002 0.000 0.206 20 L C 2.228 179.087 176.870 -0.018 0.000 1.074 20 L CA 1.352 56.183 54.840 -0.015 0.000 0.745 20 L CB -0.526 41.521 42.059 -0.019 0.000 0.898 20 L HN 0.012 nan 8.230 nan 0.000 0.433 21 V N 0.293 120.196 119.914 -0.018 0.000 2.392 21 V HA -0.305 3.814 4.120 -0.002 0.000 0.249 21 V C 2.813 178.888 176.094 -0.032 0.000 1.059 21 V CA 2.161 64.446 62.300 -0.025 0.000 1.051 21 V CB -0.827 30.985 31.823 -0.018 0.000 0.658 21 V HN 0.556 nan 8.190 nan 0.000 0.455 22 R N -0.179 120.313 120.500 -0.015 0.000 2.062 22 R HA -0.128 4.211 4.340 -0.002 0.000 0.231 22 R C 2.585 178.876 176.300 -0.015 0.000 1.136 22 R CA 1.248 57.346 56.100 -0.003 0.000 0.948 22 R CB -0.159 30.154 30.300 0.021 0.000 0.845 22 R HN 0.299 nan 8.270 nan 0.000 0.430 23 R N 0.754 121.248 120.500 -0.011 0.000 2.081 23 R HA -0.093 4.245 4.340 -0.002 0.000 0.235 23 R C 2.364 178.645 176.300 -0.031 0.000 1.131 23 R CA 1.146 57.239 56.100 -0.011 0.000 0.960 23 R CB -0.855 29.442 30.300 -0.005 0.000 0.856 23 R HN 0.350 nan 8.270 nan 0.000 0.436 24 L N 0.213 121.411 121.223 -0.041 0.000 2.046 24 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 24 L C 2.329 179.142 176.870 -0.095 0.000 1.077 24 L CA 1.534 56.343 54.840 -0.052 0.000 0.747 24 L CB -0.723 41.310 42.059 -0.044 0.000 0.896 24 L HN 0.180 nan 8.230 nan 0.000 0.432 25 T N -0.794 113.675 114.554 -0.142 0.000 2.737 25 T HA -0.165 4.184 4.350 -0.002 0.000 0.265 25 T C 1.720 176.207 174.700 -0.354 0.000 1.038 25 T CA 1.298 63.229 62.100 -0.281 0.000 1.144 25 T CB -0.161 68.485 68.868 -0.369 0.000 0.866 25 T HN 0.392 nan 8.240 nan 0.000 0.434 26 E N 0.821 120.891 120.200 -0.216 0.000 2.077 26 E HA -0.085 4.264 4.350 -0.002 0.000 0.193 26 E C 2.205 178.791 176.600 -0.024 0.000 0.989 26 E CA 1.091 57.458 56.400 -0.056 0.000 0.800 26 E CB -0.240 29.502 29.700 0.069 0.000 0.746 26 E HN 0.478 nan 8.360 nan 0.000 0.452 27 M N 0.300 119.877 119.600 -0.037 0.000 2.123 27 M HA -0.083 4.396 4.480 -0.002 0.000 0.263 27 M C 2.513 178.796 176.300 -0.028 0.000 1.069 27 M CA 1.326 56.615 55.300 -0.018 0.000 1.133 27 M CB -0.141 32.449 32.600 -0.016 0.000 1.356 27 M HN 0.127 nan 8.290 nan 0.000 0.415 28 A N -0.654 122.132 122.820 -0.058 0.000 1.902 28 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 28 A C 2.245 179.800 177.584 -0.049 0.000 1.181 28 A CA 2.209 54.213 52.037 -0.054 0.000 0.623 28 A CB -0.953 18.003 19.000 -0.074 0.000 0.818 28 A HN 0.455 nan 8.150 nan 0.000 0.443 29 S N -0.649 115.003 115.700 -0.080 0.000 2.348 29 S HA -0.222 4.247 4.470 -0.002 0.000 0.221 29 S C 2.228 176.852 174.600 0.039 0.000 1.033 29 S CA 1.661 59.849 58.200 -0.021 0.000 1.010 29 S CB -0.390 62.802 63.200 -0.013 0.000 0.891 29 S HN 0.658 nan 8.310 nan 0.000 0.442 30 R N 0.547 121.074 120.500 0.044 0.000 2.092 30 R HA -0.031 4.308 4.340 -0.002 0.000 0.226 30 R C 2.412 178.727 176.300 0.026 0.000 1.140 30 R CA 1.982 58.110 56.100 0.047 0.000 0.910 30 R CB -0.809 29.518 30.300 0.045 0.000 0.822 30 R HN 0.461 nan 8.270 nan 0.000 0.433 31 L N 0.740 121.971 121.223 0.014 0.000 2.051 31 L HA -0.228 4.111 4.340 -0.002 0.000 0.214 31 L C 2.304 179.179 176.870 0.008 0.000 1.076 31 L CA 1.414 56.260 54.840 0.009 0.000 0.758 31 L CB -0.413 41.648 42.059 0.003 0.000 0.890 31 L HN 0.395 nan 8.230 nan 0.000 0.433 32 L N -0.802 120.424 121.223 0.006 0.000 2.607 32 L HA 0.235 4.574 4.340 -0.002 0.000 0.228 32 L C 1.225 178.103 176.870 0.012 0.000 1.123 32 L CA 0.237 55.080 54.840 0.005 0.000 0.890 32 L CB -0.132 41.925 42.059 -0.002 0.000 1.103 32 L HN 0.420 nan 8.230 nan 0.000 0.468 33 G N 1.131 109.943 108.800 0.020 0.000 2.314 33 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.292 33 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.292 33 G C -0.013 174.906 174.900 0.031 0.000 1.059 33 G CA 0.061 45.178 45.100 0.029 0.000 0.982 33 G HN 0.311 nan 8.290 nan 0.000 0.505 34 E N 0.331 120.551 120.200 0.033 0.000 2.202 34 E HA 0.421 4.770 4.350 -0.002 0.000 0.272 34 E C -2.191 174.451 176.600 0.070 0.000 0.951 34 E CA -1.832 54.588 56.400 0.033 0.000 0.813 34 E CB 2.139 31.844 29.700 0.009 0.000 1.151 34 E HN 0.225 nan 8.360 nan 0.000 0.398 35 P HA 0.052 nan 4.420 nan 0.000 0.276 35 P C 0.477 177.878 177.300 0.169 0.000 1.230 35 P CA -0.125 63.050 63.100 0.126 0.000 0.776 35 P CB 0.618 32.364 31.700 0.078 0.000 0.888 36 Y N 2.358 122.659 120.300 0.001 0.000 2.133 36 Y HA -0.289 4.262 4.550 0.002 0.000 0.279 36 Y C 2.462 178.363 175.900 0.001 0.000 1.209 36 Y CA 2.377 60.478 58.100 0.001 0.000 1.152 36 Y CB -0.808 37.653 38.460 0.001 0.000 0.961 36 Y HN 0.483 nan 8.280 nan 0.000 0.512 37 E N -0.338 119.956 120.200 0.157 0.000 2.268 37 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 37 E C 1.131 177.756 176.600 0.041 0.000 0.995 37 E CA 1.343 57.792 56.400 0.082 0.000 0.836 37 E CB -0.255 29.483 29.700 0.064 0.000 0.763 37 E HN 0.463 nan 8.360 nan 0.000 0.491 38 E N 0.851 121.073 120.200 0.037 0.000 2.474 38 E HA 0.112 4.461 4.350 -0.002 0.000 0.194 38 E C 0.070 176.664 176.600 -0.010 0.000 1.041 38 E CA 0.032 56.440 56.400 0.014 0.000 0.874 38 E CB 0.715 30.426 29.700 0.018 0.000 0.914 38 E HN 0.056 nan 8.360 nan 0.000 0.498 39 V N 3.956 123.851 119.914 -0.032 0.000 2.348 39 V HA 0.203 4.322 4.120 -0.002 0.000 0.270 39 V C 0.247 176.305 176.094 -0.060 0.000 1.037 39 V CA -0.426 61.831 62.300 -0.071 0.000 0.872 39 V CB 0.775 32.504 31.823 -0.155 0.000 1.002 39 V HN -0.025 nan 8.190 nan 0.000 0.464 40 R N 3.941 124.416 120.500 -0.041 0.000 2.589 40 R HA 0.774 5.113 4.340 -0.002 0.000 0.293 40 R C -1.183 175.100 176.300 -0.029 0.000 0.963 40 R CA -0.704 55.378 56.100 -0.029 0.000 0.905 40 R CB 2.230 32.520 30.300 -0.016 0.000 1.144 40 R HN 0.411 nan 8.270 nan 0.000 0.459 41 V N 4.067 123.967 119.914 -0.024 0.000 2.656 41 V HA 0.539 4.658 4.120 -0.002 0.000 0.307 41 V C -0.029 176.063 176.094 -0.004 0.000 1.051 41 V CA -0.753 61.536 62.300 -0.017 0.000 0.893 41 V CB 2.338 34.146 31.823 -0.025 0.000 0.999 41 V HN 0.594 nan 8.190 nan 0.000 0.426 42 I N 5.057 125.632 120.570 0.008 0.000 2.436 42 I HA 0.446 4.615 4.170 -0.002 0.000 0.289 42 I C -0.835 175.309 176.117 0.044 0.000 1.010 42 I CA -0.513 60.800 61.300 0.022 0.000 1.098 42 I CB 1.988 39.998 38.000 0.018 0.000 1.266 42 I HN 0.344 nan 8.210 nan 0.000 0.434 43 L N 6.818 128.069 121.223 0.047 0.000 2.264 43 L HA 0.322 4.660 4.340 -0.002 0.000 0.287 43 L C -0.639 176.300 176.870 0.116 0.000 1.039 43 L CA -0.534 54.338 54.840 0.054 0.000 0.829 43 L CB 0.617 42.682 42.059 0.010 0.000 1.211 43 L HN 0.577 nan 8.230 nan 0.000 0.427 44 Y N 4.334 124.626 120.300 -0.012 0.000 2.650 44 Y HA 0.201 4.760 4.550 0.015 0.000 0.343 44 Y C 0.116 176.004 175.900 -0.020 0.000 1.078 44 Y CA -0.789 57.310 58.100 -0.003 0.000 1.356 44 Y CB 0.396 38.869 38.460 0.021 0.000 1.204 44 Y HN 0.557 nan 8.280 nan 0.000 0.508 45 E N 4.919 125.039 120.200 -0.132 0.000 2.194 45 E HA 0.236 4.584 4.350 -0.002 0.000 0.284 45 E C -0.840 175.528 176.600 -0.388 0.000 1.035 45 E CA -0.563 55.673 56.400 -0.274 0.000 0.836 45 E CB 1.754 31.353 29.700 -0.169 0.000 1.070 45 E HN 0.356 nan 8.360 nan 0.000 0.401 46 V N 3.984 123.603 119.914 -0.492 0.000 2.539 46 V HA 0.254 4.373 4.120 -0.002 0.000 0.292 46 V C 0.537 176.464 176.094 -0.278 0.000 1.045 46 V CA -0.679 61.398 62.300 -0.371 0.000 0.945 46 V CB 1.342 33.030 31.823 -0.225 0.000 0.993 46 V HN 0.628 nan 8.190 nan 0.000 0.464 47 R N 2.358 122.775 120.500 -0.139 0.000 2.679 47 R HA 0.284 4.623 4.340 -0.002 0.000 0.269 47 R C 1.322 177.572 176.300 -0.084 0.000 1.076 47 R CA -0.310 55.722 56.100 -0.113 0.000 1.160 47 R CB 0.588 30.865 30.300 -0.038 0.000 1.054 47 R HN 0.547 nan 8.270 nan 0.000 0.507 48 R N 0.958 121.400 120.500 -0.096 0.000 2.159 48 R HA -0.133 4.206 4.340 -0.002 0.000 0.237 48 R C 0.771 177.170 176.300 0.165 0.000 1.131 48 R CA 1.641 57.748 56.100 0.012 0.000 0.982 48 R CB -0.083 30.273 30.300 0.093 0.000 0.868 48 R HN 0.697 nan 8.270 nan 0.000 0.453 49 D N -0.370 120.093 120.400 0.105 0.000 2.325 49 D HA -0.077 4.562 4.640 -0.002 0.000 0.234 49 D C 0.668 177.034 176.300 0.110 0.000 1.122 49 D CA 0.325 54.391 54.000 0.109 0.000 0.850 49 D CB 0.311 41.154 40.800 0.072 0.000 0.921 49 D HN 0.286 nan 8.370 nan 0.000 0.513 50 Q N -0.846 119.038 119.800 0.139 0.000 2.113 50 Q HA 0.108 4.447 4.340 -0.002 0.000 0.225 50 Q C -0.531 175.604 176.000 0.224 0.000 0.786 50 Q CA -0.394 55.494 55.803 0.142 0.000 0.989 50 Q CB 1.363 30.165 28.738 0.108 0.000 1.174 50 Q HN 0.313 nan 8.270 nan 0.000 0.470 51 W N 1.324 122.632 121.300 0.013 0.000 2.411 51 W HA 0.725 5.371 4.660 -0.023 0.000 0.317 51 W C -1.687 174.874 176.519 0.070 0.000 1.030 51 W CA -0.444 56.910 57.345 0.016 0.000 1.239 51 W CB 1.142 30.582 29.460 -0.032 0.000 1.304 51 W HN -0.078 nan 8.180 nan 0.000 0.437 52 A N 3.991 126.744 122.820 -0.111 0.000 2.435 52 A HA 0.938 5.257 4.320 -0.002 0.000 0.304 52 A C -1.638 175.810 177.584 -0.228 0.000 1.064 52 A CA -0.604 51.381 52.037 -0.086 0.000 0.727 52 A CB 1.615 20.599 19.000 -0.026 0.000 1.284 52 A HN 1.016 nan 8.150 nan 0.000 0.415 53 A N -0.052 122.700 122.820 -0.113 0.000 2.488 53 A HA 0.698 5.017 4.320 -0.002 0.000 0.298 53 A C 0.670 178.226 177.584 -0.047 0.000 1.044 53 A CA 0.186 52.157 52.037 -0.109 0.000 0.693 53 A CB 0.744 19.690 19.000 -0.089 0.000 1.272 53 A HN 2.775 nan 8.150 nan 0.000 0.402 54 G N 0.632 109.404 108.800 -0.046 0.000 2.203 54 G HA2 0.156 4.114 3.960 -0.002 0.000 0.263 54 G HA3 0.156 4.114 3.960 -0.002 0.000 0.263 54 G C 1.735 176.621 174.900 -0.023 0.000 1.012 54 G CA 1.423 46.506 45.100 -0.028 0.000 0.749 54 G HN 2.919 nan 8.290 nan 0.000 0.512 55 G N -3.088 105.695 108.800 -0.028 0.000 2.148 55 G HA2 0.003 3.962 3.960 -0.002 0.000 0.254 55 G HA3 0.003 3.962 3.960 -0.002 0.000 0.254 55 G C 0.275 175.170 174.900 -0.008 0.000 0.981 55 G CA 0.649 45.738 45.100 -0.018 0.000 0.670 55 G HN 1.688 nan 8.290 nan 0.000 0.528 56 V N 1.479 121.390 119.914 -0.004 0.000 2.444 56 V HA 0.532 4.651 4.120 -0.002 0.000 0.294 56 V C 0.812 176.932 176.094 0.043 0.000 1.022 56 V CA -0.881 61.424 62.300 0.009 0.000 0.850 56 V CB 1.739 33.559 31.823 -0.005 0.000 0.992 56 V HN 0.316 nan 8.190 nan 0.000 0.426 57 L N 3.830 125.090 121.223 0.061 0.000 2.416 57 L HA 0.181 4.520 4.340 -0.002 0.000 0.272 57 L C 1.281 178.255 176.870 0.172 0.000 1.161 57 L CA 0.011 54.929 54.840 0.129 0.000 0.845 57 L CB 0.394 42.519 42.059 0.109 0.000 1.119 57 L HN 0.719 nan 8.230 nan 0.000 0.464 58 F N 1.779 121.819 119.950 0.150 0.000 2.161 58 F HA -0.269 4.258 4.527 0.000 0.000 0.300 58 F C 2.611 178.453 175.800 0.070 0.000 1.089 58 F CA 1.825 59.909 58.000 0.140 0.000 1.282 58 F CB 0.021 39.139 39.000 0.196 0.000 1.010 58 F HN 0.672 nan 8.300 nan 0.000 0.485 59 S N -1.175 114.705 115.700 0.300 0.000 2.442 59 S HA -0.179 4.290 4.470 -0.002 0.000 0.236 59 S C 1.496 176.130 174.600 0.057 0.000 1.007 59 S CA 1.391 59.701 58.200 0.184 0.000 0.965 59 S CB -0.493 62.792 63.200 0.143 0.000 0.773 59 S HN 0.418 nan 8.310 nan 0.000 0.504 60 D N 0.793 121.208 120.400 0.024 0.000 2.339 60 D HA 0.144 4.783 4.640 -0.002 0.000 0.217 60 D C 0.070 176.325 176.300 -0.074 0.000 1.050 60 D CA 0.155 54.146 54.000 -0.015 0.000 0.856 60 D CB -0.112 40.689 40.800 0.001 0.000 0.922 60 D HN 0.147 nan 8.370 nan 0.000 0.518 61 K N 1.923 122.224 120.400 -0.166 0.000 2.386 61 K HA -0.179 4.140 4.320 -0.002 0.000 0.255 61 K C 1.062 177.564 176.600 -0.164 0.000 1.134 61 K CA 0.486 56.609 56.287 -0.273 0.000 1.203 61 K CB 0.165 32.326 32.500 -0.566 0.000 0.768 61 K HN 0.394 nan 8.250 nan 0.000 0.501 62 E N 2.078 122.205 120.200 -0.122 0.000 2.028 62 E HA -0.052 4.297 4.350 -0.002 0.000 0.190 62 E C 1.104 177.657 176.600 -0.078 0.000 0.984 62 E CA 0.632 56.985 56.400 -0.079 0.000 0.800 62 E CB -0.094 29.571 29.700 -0.057 0.000 0.758 62 E HN 0.857 nan 8.360 nan 0.000 0.448 63 G N 0.000 108.746 108.800 -0.090 0.000 5.446 63 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 63 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 63 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 63 G HN 0.000 nan 8.290 nan 0.000 0.925