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_C 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 2 V N 1.279 121.181 119.914 -0.020 0.000 2.851 2 V HA 0.818 4.953 4.120 0.025 0.000 0.307 2 V C -1.959 174.119 176.094 -0.027 0.000 1.129 2 V CA -0.464 61.824 62.300 -0.021 0.000 0.932 2 V CB 2.318 34.129 31.823 -0.020 0.000 1.024 2 V HN 0.756 nan 8.190 nan 0.000 0.426 3 V N 7.377 127.279 119.914 -0.021 0.000 2.495 3 V HA 0.593 4.728 4.120 0.025 0.000 0.298 3 V C -0.499 175.585 176.094 -0.016 0.000 1.031 3 V CA -0.566 61.721 62.300 -0.022 0.000 0.871 3 V CB 1.668 33.479 31.823 -0.019 0.000 0.988 3 V HN 0.770 nan 8.190 nan 0.000 0.432 4 L N 4.783 125.996 121.223 -0.017 0.000 2.325 4 L HA 0.605 4.960 4.340 0.025 0.000 0.281 4 L C -0.194 176.678 176.870 0.003 0.000 1.004 4 L CA -0.305 54.531 54.840 -0.007 0.000 0.823 4 L CB 1.593 43.643 42.059 -0.014 0.000 1.236 4 L HN 0.545 nan 8.230 nan 0.000 0.415 5 K N 3.147 123.558 120.400 0.018 0.000 2.274 5 K HA 0.645 4.980 4.320 0.025 0.000 0.262 5 K C -1.389 175.248 176.600 0.062 0.000 0.961 5 K CA -0.575 55.736 56.287 0.040 0.000 0.833 5 K CB 1.766 34.290 32.500 0.040 0.000 1.102 5 K HN 0.370 nan 8.250 nan 0.000 0.436 6 V N 3.665 123.622 119.914 0.072 0.000 2.370 6 V HA 0.251 4.386 4.120 0.025 0.000 0.283 6 V C -0.314 175.843 176.094 0.105 0.000 1.023 6 V CA -0.691 61.650 62.300 0.068 0.000 0.857 6 V CB 1.533 33.375 31.823 0.031 0.000 0.985 6 V HN 0.802 nan 8.190 nan 0.000 0.443 7 T N 7.777 122.406 114.554 0.124 0.000 2.743 7 T HA 0.732 5.096 4.350 0.025 0.000 0.292 7 T C -0.375 174.368 174.700 0.071 0.000 0.972 7 T CA -0.195 61.982 62.100 0.129 0.000 0.967 7 T CB 0.412 69.416 68.868 0.227 0.000 0.926 7 T HN 0.676 nan 8.240 nan 0.000 0.459 8 L N 1.072 122.225 121.223 -0.117 0.000 2.568 8 L HA 0.761 5.116 4.340 0.025 0.000 0.257 8 L C -1.367 175.131 176.870 -0.620 0.000 1.024 8 L CA -1.548 53.102 54.840 -0.317 0.000 0.854 8 L CB 1.220 43.159 42.059 -0.201 0.000 1.460 8 L HN 0.290 nan 8.230 nan 0.000 0.409 9 L N 2.122 122.781 121.223 -0.939 0.000 2.456 9 L HA 0.218 4.573 4.340 0.025 0.000 0.272 9 L C 0.567 177.132 176.870 -0.508 0.000 1.189 9 L CA 0.621 54.897 54.840 -0.940 0.000 0.846 9 L CB 0.597 41.972 42.059 -1.139 0.000 1.111 9 L HN 0.864 nan 8.230 nan 0.000 0.475 10 E N 2.635 122.602 120.200 -0.388 0.000 2.409 10 E HA 0.442 4.806 4.350 0.025 0.000 0.257 10 E C 0.654 177.135 176.600 -0.198 0.000 1.150 10 E CA 0.023 56.284 56.400 -0.232 0.000 0.942 10 E CB 0.341 29.944 29.700 -0.161 0.000 0.979 10 E HN 0.839 nan 8.360 nan 0.000 0.447 11 G N 1.064 109.784 108.800 -0.132 0.000 2.255 11 G HA2 -0.207 3.768 3.960 0.025 0.000 0.196 11 G HA3 -0.207 3.768 3.960 0.025 0.000 0.196 11 G C 0.076 174.925 174.900 -0.084 0.000 0.998 11 G CA -0.219 44.821 45.100 -0.100 0.000 0.656 11 G HN 0.441 nan 8.290 nan 0.000 0.490 12 R N 1.903 122.346 120.500 -0.094 0.000 2.537 12 R HA 0.505 4.860 4.340 0.025 0.000 0.280 12 R C -2.108 174.162 176.300 -0.049 0.000 1.058 12 R CA -1.068 54.989 56.100 -0.072 0.000 1.057 12 R CB 0.105 30.360 30.300 -0.076 0.000 0.973 12 R HN 0.211 nan 8.270 nan 0.000 0.438 13 P HA 0.075 nan 4.420 nan 0.000 0.269 13 P C -2.034 175.252 177.300 -0.023 0.000 1.215 13 P CA -1.120 61.964 63.100 -0.026 0.000 0.780 13 P CB 0.449 32.137 31.700 -0.021 0.000 0.898 14 P HA -0.228 nan 4.420 nan 0.000 0.216 14 P C 1.390 178.684 177.300 -0.010 0.000 1.150 14 P CA 1.381 64.473 63.100 -0.013 0.000 0.843 14 P CB 0.123 31.817 31.700 -0.010 0.000 0.787 15 E N -0.104 120.091 120.200 -0.009 0.000 2.106 15 E HA -0.193 4.172 4.350 0.025 0.000 0.192 15 E C 1.895 178.491 176.600 -0.007 0.000 0.984 15 E CA 1.447 57.844 56.400 -0.006 0.000 0.806 15 E CB -0.553 29.144 29.700 -0.005 0.000 0.750 15 E HN -0.128 nan 8.360 nan 0.000 0.458 16 K N 0.606 120.999 120.400 -0.012 0.000 2.057 16 K HA -0.025 4.310 4.320 0.025 0.000 0.206 16 K C 1.869 178.460 176.600 -0.015 0.000 1.050 16 K CA 1.431 57.709 56.287 -0.015 0.000 0.935 16 K CB -0.010 32.477 32.500 -0.023 0.000 0.715 16 K HN 0.054 nan 8.250 nan 0.000 0.439 17 K N -0.033 120.357 120.400 -0.017 0.000 2.057 17 K HA -0.137 4.198 4.320 0.025 0.000 0.206 17 K C 2.068 178.663 176.600 -0.009 0.000 1.050 17 K CA 1.682 57.959 56.287 -0.017 0.000 0.935 17 K CB -0.134 32.354 32.500 -0.020 0.000 0.715 17 K HN 0.218 nan 8.250 nan 0.000 0.439 18 R N 1.169 121.667 120.500 -0.004 0.000 2.092 18 R HA -0.079 4.276 4.340 0.025 0.000 0.231 18 R C 1.600 177.905 176.300 0.008 0.000 1.119 18 R CA 1.432 57.533 56.100 0.003 0.000 0.970 18 R CB -0.324 29.979 30.300 0.006 0.000 0.864 18 R HN 0.197 nan 8.270 nan 0.000 0.440 19 E N 1.028 121.231 120.200 0.006 0.000 2.072 19 E HA -0.160 4.205 4.350 0.025 0.000 0.191 19 E C 1.994 178.599 176.600 0.008 0.000 0.985 19 E CA 1.075 57.481 56.400 0.010 0.000 0.801 19 E CB -0.123 29.581 29.700 0.006 0.000 0.750 19 E HN 0.208 nan 8.360 nan 0.000 0.452 20 L N 0.870 122.094 121.223 0.000 0.000 2.012 20 L HA -0.177 4.178 4.340 0.025 0.000 0.210 20 L C 2.238 179.106 176.870 -0.003 0.000 1.073 20 L CA 1.442 56.281 54.840 -0.002 0.000 0.748 20 L CB -0.380 41.673 42.059 -0.009 0.000 0.891 20 L HN -0.062 nan 8.230 nan 0.000 0.431 21 V N -0.026 119.884 119.914 -0.006 0.000 2.343 21 V HA -0.256 3.879 4.120 0.025 0.000 0.247 21 V C 2.866 178.951 176.094 -0.014 0.000 1.051 21 V CA 1.728 64.018 62.300 -0.015 0.000 1.036 21 V CB -0.763 31.051 31.823 -0.015 0.000 0.654 21 V HN 0.447 nan 8.190 nan 0.000 0.451 22 R N -0.008 120.501 120.500 0.015 0.000 2.070 22 R HA -0.075 4.279 4.340 0.025 0.000 0.233 22 R C 2.428 178.760 176.300 0.053 0.000 1.137 22 R CA 1.265 57.397 56.100 0.053 0.000 0.945 22 R CB -0.717 29.625 30.300 0.070 0.000 0.845 22 R HN 0.419 nan 8.270 nan 0.000 0.430 23 R N 0.790 121.311 120.500 0.035 0.000 2.083 23 R HA -0.062 4.293 4.340 0.025 0.000 0.237 23 R C 2.476 178.788 176.300 0.020 0.000 1.137 23 R CA 1.069 57.188 56.100 0.032 0.000 0.951 23 R CB -0.886 29.426 30.300 0.021 0.000 0.851 23 R HN 0.277 nan 8.270 nan 0.000 0.434 24 L N 0.122 121.345 121.223 -0.000 0.000 2.083 24 L HA -0.146 4.209 4.340 0.025 0.000 0.209 24 L C 2.385 179.232 176.870 -0.039 0.000 1.083 24 L CA 1.480 56.311 54.840 -0.015 0.000 0.752 24 L CB -0.691 41.355 42.059 -0.022 0.000 0.899 24 L HN 0.191 nan 8.230 nan 0.000 0.433 25 T N -1.174 113.334 114.554 -0.077 0.000 2.737 25 T HA -0.191 4.174 4.350 0.025 0.000 0.265 25 T C 1.851 176.481 174.700 -0.116 0.000 1.038 25 T CA 1.198 63.181 62.100 -0.196 0.000 1.144 25 T CB -0.123 68.504 68.868 -0.402 0.000 0.866 25 T HN 0.288 nan 8.240 nan 0.000 0.434 26 E N 0.800 121.043 120.200 0.072 0.000 2.072 26 E HA -0.125 4.240 4.350 0.025 0.000 0.191 26 E C 2.177 178.841 176.600 0.107 0.000 0.985 26 E CA 1.073 57.604 56.400 0.219 0.000 0.801 26 E CB -0.223 29.608 29.700 0.218 0.000 0.750 26 E HN 0.298 nan 8.360 nan 0.000 0.452 27 M N 0.791 120.424 119.600 0.056 0.000 2.132 27 M HA -0.047 4.448 4.480 0.025 0.000 0.263 27 M C 2.100 178.414 176.300 0.024 0.000 1.065 27 M CA 1.883 57.205 55.300 0.036 0.000 1.122 27 M CB -0.620 31.994 32.600 0.023 0.000 1.365 27 M HN 0.120 nan 8.290 nan 0.000 0.411 28 A N -1.476 121.347 122.820 0.005 0.000 1.902 28 A HA -0.151 4.184 4.320 0.025 0.000 0.217 28 A C 2.340 179.927 177.584 0.006 0.000 1.181 28 A CA 2.166 54.200 52.037 -0.004 0.000 0.623 28 A CB -1.376 17.608 19.000 -0.028 0.000 0.818 28 A HN 0.583 nan 8.150 nan 0.000 0.443 29 S N -0.727 114.982 115.700 0.015 0.000 2.368 29 S HA -0.205 4.280 4.470 0.025 0.000 0.225 29 S C 2.245 176.881 174.600 0.060 0.000 1.030 29 S CA 1.527 59.756 58.200 0.049 0.000 0.999 29 S CB -0.400 62.874 63.200 0.123 0.000 0.844 29 S HN 0.606 nan 8.310 nan 0.000 0.459 30 R N 0.291 120.829 120.500 0.063 0.000 2.062 30 R HA 0.055 4.410 4.340 0.025 0.000 0.231 30 R C 2.284 178.603 176.300 0.031 0.000 1.136 30 R CA 1.594 57.724 56.100 0.049 0.000 0.948 30 R CB -0.461 29.868 30.300 0.048 0.000 0.845 30 R HN 0.473 nan 8.270 nan 0.000 0.430 31 L N 0.618 121.856 121.223 0.025 0.000 2.313 31 L HA -0.047 4.308 4.340 0.025 0.000 0.214 31 L C 1.870 178.749 176.870 0.014 0.000 1.119 31 L CA 0.658 55.509 54.840 0.018 0.000 0.809 31 L CB -0.014 42.053 42.059 0.014 0.000 0.933 31 L HN 0.238 nan 8.230 nan 0.000 0.449 32 L N -0.847 120.385 121.223 0.015 0.000 2.664 32 L HA 0.308 4.663 4.340 0.025 0.000 0.233 32 L C 1.236 178.114 176.870 0.014 0.000 1.113 32 L CA 0.242 55.088 54.840 0.011 0.000 0.896 32 L CB 0.080 42.142 42.059 0.006 0.000 1.163 32 L HN 0.339 nan 8.230 nan 0.000 0.497 33 G N 0.992 109.804 108.800 0.020 0.000 2.246 33 G HA2 -0.219 3.756 3.960 0.025 0.000 0.273 33 G HA3 -0.219 3.756 3.960 0.025 0.000 0.273 33 G C -0.025 174.889 174.900 0.023 0.000 1.055 33 G CA -0.011 45.102 45.100 0.022 0.000 0.851 33 G HN 0.317 nan 8.290 nan 0.000 0.500 34 E N 0.145 120.360 120.200 0.025 0.000 2.191 34 E HA 0.360 4.725 4.350 0.025 0.000 0.278 34 E C -2.362 174.261 176.600 0.039 0.000 0.972 34 E CA -2.038 54.374 56.400 0.021 0.000 0.804 34 E CB 1.433 31.136 29.700 0.005 0.000 1.110 34 E HN 0.084 nan 8.360 nan 0.000 0.394 35 P HA -0.087 nan 4.420 nan 0.000 0.261 35 P C 0.347 177.703 177.300 0.093 0.000 1.183 35 P CA 0.400 63.541 63.100 0.068 0.000 0.761 35 P CB 0.131 31.860 31.700 0.049 0.000 0.785 36 Y N 4.205 124.505 120.300 0.001 0.000 2.193 36 Y HA -0.287 4.280 4.550 0.029 0.000 0.285 36 Y C 1.846 177.746 175.900 0.001 0.000 1.166 36 Y CA 1.802 59.903 58.100 0.001 0.000 1.181 36 Y CB -0.054 38.406 38.460 0.001 0.000 0.976 36 Y HN 0.357 nan 8.280 nan 0.000 0.520 37 E N 0.053 120.363 120.200 0.183 0.000 2.347 37 E HA -0.136 4.229 4.350 0.025 0.000 0.196 37 E C 1.619 178.221 176.600 0.002 0.000 1.008 37 E CA 0.853 57.310 56.400 0.095 0.000 0.852 37 E CB -0.040 29.724 29.700 0.107 0.000 0.783 37 E HN 0.644 nan 8.360 nan 0.000 0.505 38 E N 0.261 120.455 120.200 -0.009 0.000 2.474 38 E HA 0.041 4.406 4.350 0.025 0.000 0.194 38 E C 0.361 176.929 176.600 -0.053 0.000 1.041 38 E CA -0.005 56.382 56.400 -0.022 0.000 0.874 38 E CB 0.550 30.247 29.700 -0.006 0.000 0.914 38 E HN -0.012 nan 8.360 nan 0.000 0.498 39 V N 3.668 123.521 119.914 -0.102 0.000 2.508 39 V HA 0.092 4.227 4.120 0.025 0.000 0.281 39 V C 0.555 176.580 176.094 -0.115 0.000 1.041 39 V CA -0.043 62.185 62.300 -0.120 0.000 1.016 39 V CB 0.667 32.378 31.823 -0.187 0.000 0.984 39 V HN 0.005 nan 8.190 nan 0.000 0.478 40 R N 3.645 124.099 120.500 -0.076 0.000 2.664 40 R HA 0.776 5.131 4.340 0.025 0.000 0.286 40 R C -1.229 175.039 176.300 -0.052 0.000 0.967 40 R CA -0.715 55.349 56.100 -0.060 0.000 0.933 40 R CB 2.112 32.388 30.300 -0.040 0.000 1.146 40 R HN 0.454 nan 8.270 nan 0.000 0.468 41 V N 3.650 123.538 119.914 -0.044 0.000 2.638 41 V HA 0.521 4.655 4.120 0.025 0.000 0.306 41 V C -0.274 175.812 176.094 -0.014 0.000 1.052 41 V CA -0.890 61.392 62.300 -0.030 0.000 0.885 41 V CB 2.425 34.227 31.823 -0.035 0.000 0.999 41 V HN 0.708 nan 8.190 nan 0.000 0.424 42 I N 5.146 125.717 120.570 0.000 0.000 2.509 42 I HA 0.581 4.766 4.170 0.025 0.000 0.293 42 I C -1.301 174.840 176.117 0.040 0.000 1.020 42 I CA -0.768 60.541 61.300 0.014 0.000 1.088 42 I CB 1.674 39.679 38.000 0.007 0.000 1.267 42 I HN 0.543 nan 8.210 nan 0.000 0.430 43 L N 8.154 129.406 121.223 0.048 0.000 2.262 43 L HA 0.321 4.676 4.340 0.025 0.000 0.288 43 L C -0.898 176.052 176.870 0.134 0.000 1.035 43 L CA -0.581 54.297 54.840 0.063 0.000 0.820 43 L CB 0.938 43.010 42.059 0.022 0.000 1.204 43 L HN 0.614 nan 8.230 nan 0.000 0.424 44 Y N 4.195 124.492 120.300 -0.005 0.000 2.650 44 Y HA 0.231 4.784 4.550 0.005 0.000 0.343 44 Y C 0.028 175.925 175.900 -0.005 0.000 1.078 44 Y CA -0.818 57.286 58.100 0.006 0.000 1.356 44 Y CB 0.485 38.962 38.460 0.028 0.000 1.204 44 Y HN 0.579 nan 8.280 nan 0.000 0.508 45 E N 5.032 125.221 120.200 -0.018 0.000 2.152 45 E HA 0.224 4.589 4.350 0.025 0.000 0.285 45 E C -0.832 175.605 176.600 -0.271 0.000 1.043 45 E CA -0.557 55.735 56.400 -0.179 0.000 0.839 45 E CB 1.679 31.317 29.700 -0.105 0.000 1.069 45 E HN 0.370 nan 8.360 nan 0.000 0.399 46 V N 4.105 123.777 119.914 -0.403 0.000 2.509 46 V HA 0.223 4.358 4.120 0.025 0.000 0.284 46 V C 0.650 176.614 176.094 -0.216 0.000 1.047 46 V CA -0.632 61.485 62.300 -0.306 0.000 0.952 46 V CB 1.172 32.887 31.823 -0.180 0.000 0.988 46 V HN 0.635 nan 8.190 nan 0.000 0.469 47 R N 2.608 123.054 120.500 -0.089 0.000 2.738 47 R HA 0.245 4.600 4.340 0.025 0.000 0.268 47 R C 1.355 177.638 176.300 -0.029 0.000 1.062 47 R CA -0.314 55.752 56.100 -0.056 0.000 1.158 47 R CB 0.613 30.915 30.300 0.003 0.000 1.046 47 R HN 0.557 nan 8.270 nan 0.000 0.493 48 R N 0.945 121.440 120.500 -0.008 0.000 2.120 48 R HA -0.136 4.219 4.340 0.025 0.000 0.234 48 R C 0.751 177.164 176.300 0.188 0.000 1.123 48 R CA 1.689 57.856 56.100 0.111 0.000 0.975 48 R CB -0.090 30.340 30.300 0.218 0.000 0.866 48 R HN 0.675 nan 8.270 nan 0.000 0.446 49 D N -0.659 119.813 120.400 0.120 0.000 2.336 49 D HA -0.060 4.595 4.640 0.025 0.000 0.228 49 D C 0.688 177.057 176.300 0.115 0.000 1.120 49 D CA 0.294 54.363 54.000 0.115 0.000 0.839 49 D CB 0.232 41.077 40.800 0.075 0.000 0.932 49 D HN 0.201 nan 8.370 nan 0.000 0.509 50 Q N -0.982 118.904 119.800 0.144 0.000 2.140 50 Q HA 0.122 4.477 4.340 0.025 0.000 0.227 50 Q C -0.662 175.466 176.000 0.213 0.000 0.798 50 Q CA -0.425 55.463 55.803 0.140 0.000 0.987 50 Q CB 1.296 30.099 28.738 0.108 0.000 1.161 50 Q HN 0.347 nan 8.270 nan 0.000 0.480 51 W N 1.286 122.588 121.300 0.003 0.000 2.424 51 W HA 0.720 5.386 4.660 0.010 0.000 0.318 51 W C -1.777 174.773 176.519 0.052 0.000 1.016 51 W CA -0.522 56.818 57.345 -0.009 0.000 1.268 51 W CB 0.997 30.411 29.460 -0.077 0.000 1.297 51 W HN -0.095 nan 8.180 nan 0.000 0.428 52 A N 4.041 126.819 122.820 -0.070 0.000 2.401 52 A HA 0.939 5.274 4.320 0.025 0.000 0.310 52 A C -1.535 175.941 177.584 -0.180 0.000 1.075 52 A CA -0.600 51.413 52.037 -0.039 0.000 0.746 52 A CB 1.571 20.569 19.000 -0.003 0.000 1.277 52 A HN 1.009 nan 8.150 nan 0.000 0.425 53 A N 0.139 122.921 122.820 -0.063 0.000 2.455 53 A HA 0.703 5.038 4.320 0.025 0.000 0.300 53 A C 0.667 178.242 177.584 -0.015 0.000 1.040 53 A CA 0.111 52.105 52.037 -0.073 0.000 0.697 53 A CB 0.784 19.760 19.000 -0.040 0.000 1.265 53 A HN 2.766 nan 8.150 nan 0.000 0.407 54 G N 0.611 109.396 108.800 -0.025 0.000 2.249 54 G HA2 0.159 4.134 3.960 0.025 0.000 0.273 54 G HA3 0.159 4.134 3.960 0.025 0.000 0.273 54 G C 1.701 176.598 174.900 -0.006 0.000 1.036 54 G CA 1.432 46.526 45.100 -0.010 0.000 0.824 54 G HN 2.896 nan 8.290 nan 0.000 0.504 55 G N -3.296 105.496 108.800 -0.012 0.000 2.168 55 G HA2 -0.017 3.958 3.960 0.025 0.000 0.263 55 G HA3 -0.017 3.958 3.960 0.025 0.000 0.263 55 G C 0.327 175.231 174.900 0.007 0.000 0.977 55 G CA 0.731 45.828 45.100 -0.005 0.000 0.659 55 G HN 1.745 nan 8.290 nan 0.000 0.533 56 V N 1.380 121.305 119.914 0.018 0.000 2.540 56 V HA 0.581 4.716 4.120 0.025 0.000 0.302 56 V C 0.782 176.920 176.094 0.073 0.000 1.035 56 V CA -0.984 61.336 62.300 0.033 0.000 0.873 56 V CB 1.873 33.709 31.823 0.022 0.000 0.992 56 V HN 0.300 nan 8.190 nan 0.000 0.428 57 L N 3.427 124.698 121.223 0.080 0.000 2.416 57 L HA 0.201 4.556 4.340 0.025 0.000 0.272 57 L C 1.253 178.235 176.870 0.187 0.000 1.161 57 L CA 0.001 54.928 54.840 0.145 0.000 0.845 57 L CB 0.317 42.443 42.059 0.111 0.000 1.119 57 L HN 0.696 nan 8.230 nan 0.000 0.464 58 F N 1.666 121.707 119.950 0.153 0.000 2.161 58 F HA -0.283 4.262 4.527 0.030 0.000 0.300 58 F C 2.633 178.470 175.800 0.062 0.000 1.089 58 F CA 1.903 59.982 58.000 0.133 0.000 1.282 58 F CB 0.064 39.168 39.000 0.173 0.000 1.010 58 F HN 0.697 nan 8.300 nan 0.000 0.485 59 S N -0.836 114.966 115.700 0.170 0.000 2.399 59 S HA -0.194 4.291 4.470 0.025 0.000 0.231 59 S C 1.697 176.285 174.600 -0.021 0.000 1.022 59 S CA 1.447 59.687 58.200 0.066 0.000 0.983 59 S CB -0.566 62.685 63.200 0.085 0.000 0.803 59 S HN 0.391 nan 8.310 nan 0.000 0.480 60 D N 1.615 122.006 120.400 -0.015 0.000 2.137 60 D HA 0.025 4.680 4.640 0.025 0.000 0.202 60 D C 1.908 178.157 176.300 -0.086 0.000 0.970 60 D CA 1.032 55.011 54.000 -0.034 0.000 0.837 60 D CB -0.317 40.478 40.800 -0.008 0.000 0.981 60 D HN 0.509 nan 8.370 nan 0.000 0.475 61 K N 0.908 121.228 120.400 -0.133 0.000 1.991 61 K HA -0.179 4.156 4.320 0.025 0.000 0.212 61 K C 1.970 178.411 176.600 -0.266 0.000 1.049 61 K CA 1.354 57.524 56.287 -0.195 0.000 0.932 61 K CB 0.062 32.414 32.500 -0.246 0.000 0.717 61 K HN -0.078 nan 8.250 nan 0.000 0.441 62 E N 0.614 120.555 120.200 -0.431 0.000 2.106 62 E HA -0.073 4.292 4.350 0.025 0.000 0.192 62 E C 0.579 177.076 176.600 -0.171 0.000 0.984 62 E CA 1.400 57.583 56.400 -0.361 0.000 0.806 62 E CB 0.067 29.480 29.700 -0.478 0.000 0.750 62 E HN 0.375 nan 8.360 nan 0.000 0.458 63 G N 0.000 108.724 108.800 -0.127 0.000 5.446 63 G HA2 0.000 3.975 3.960 0.025 0.000 0.244 63 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 63 G CA 0.000 45.059 45.100 -0.068 0.000 0.502 63 G HN 0.000 nan 8.290 nan 0.000 0.925