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 3ccs_1_O DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 1.548 121.954 120.400 0.010 0.000 2.414 2 K HA 0.274 4.594 4.320 -0.000 0.000 0.272 2 K C 0.997 177.601 176.600 0.006 0.000 0.993 2 K CA -0.116 56.178 56.287 0.011 0.000 0.964 2 K CB 0.737 33.250 32.500 0.023 0.000 0.925 2 K HN 0.742 nan 8.250 nan 0.000 0.487 3 T N 0.499 115.055 114.554 0.004 0.000 3.034 3 T HA -0.045 4.305 4.350 -0.000 0.000 0.248 3 T C 0.496 175.198 174.700 0.004 0.000 1.040 3 T CA 0.098 62.199 62.100 0.002 0.000 1.107 3 T CB 0.029 68.896 68.868 -0.001 0.000 0.932 3 T HN 0.456 nan 8.240 nan 0.000 0.474 4 N N 2.123 120.827 118.700 0.007 0.000 2.452 4 N HA 0.109 4.849 4.740 -0.000 0.000 0.266 4 N C -2.112 173.402 175.510 0.006 0.000 1.209 4 N CA -1.539 51.516 53.050 0.007 0.000 0.929 4 N CB 1.726 40.219 38.487 0.012 0.000 1.063 4 N HN 0.095 nan 8.380 nan 0.000 0.472 5 P HA 0.043 nan 4.420 nan 0.000 0.220 5 P C 0.916 178.215 177.300 -0.001 0.000 1.152 5 P CA 1.005 64.106 63.100 0.001 0.000 0.812 5 P CB 0.402 32.102 31.700 0.000 0.000 0.792 6 R N -0.841 119.659 120.500 -0.000 0.000 2.090 6 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 6 R C 2.082 178.379 176.300 -0.005 0.000 1.110 6 R CA 0.852 56.950 56.100 -0.004 0.000 0.973 6 R CB -1.215 29.084 30.300 -0.001 0.000 0.869 6 R HN 0.165 nan 8.270 nan 0.000 0.440 7 L N 0.848 122.072 121.223 0.002 0.000 2.141 7 L HA -0.046 4.294 4.340 -0.000 0.000 0.209 7 L C 1.889 178.760 176.870 0.003 0.000 1.094 7 L CA 1.675 56.518 54.840 0.005 0.000 0.763 7 L CB -0.243 41.830 42.059 0.024 0.000 0.908 7 L HN -0.028 nan 8.230 nan 0.000 0.437 8 S N -0.947 114.755 115.700 0.003 0.000 2.382 8 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 8 S C 1.959 176.555 174.600 -0.006 0.000 1.027 8 S CA 1.357 59.558 58.200 0.002 0.000 0.991 8 S CB -0.245 62.956 63.200 0.003 0.000 0.823 8 S HN 0.579 nan 8.310 nan 0.000 0.469 9 S N 1.859 117.552 115.700 -0.011 0.000 2.345 9 S HA 0.005 4.475 4.470 -0.000 0.000 0.219 9 S C 1.831 176.412 174.600 -0.031 0.000 1.031 9 S CA 0.794 58.983 58.200 -0.019 0.000 0.984 9 S CB -0.621 62.567 63.200 -0.020 0.000 0.874 9 S HN 0.357 nan 8.310 nan 0.000 0.451 10 L N 2.331 123.532 121.223 -0.035 0.000 2.064 10 L HA -0.139 4.201 4.340 -0.000 0.000 0.216 10 L C 1.884 178.722 176.870 -0.053 0.000 1.077 10 L CA 1.657 56.464 54.840 -0.055 0.000 0.766 10 L CB -0.730 41.298 42.059 -0.050 0.000 0.890 10 L HN 0.325 nan 8.230 nan 0.000 0.435 11 I N -0.787 119.765 120.570 -0.030 0.000 2.202 11 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 11 I C 2.573 178.681 176.117 -0.015 0.000 1.091 11 I CA 1.172 62.461 61.300 -0.018 0.000 1.368 11 I CB -0.676 37.322 38.000 -0.003 0.000 1.058 11 I HN 0.378 nan 8.210 nan 0.000 0.410 12 A N 0.519 123.330 122.820 -0.016 0.000 1.940 12 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 12 A C 1.882 179.452 177.584 -0.023 0.000 1.176 12 A CA 2.134 54.163 52.037 -0.013 0.000 0.631 12 A CB -0.559 18.434 19.000 -0.012 0.000 0.814 12 A HN 0.355 nan 8.150 nan 0.000 0.446 13 D N -0.065 120.309 120.400 -0.043 0.000 2.097 13 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 13 D C 1.868 178.116 176.300 -0.086 0.000 0.984 13 D CA 0.837 54.796 54.000 -0.068 0.000 0.826 13 D CB -0.413 40.332 40.800 -0.092 0.000 0.973 13 D HN 0.410 nan 8.370 nan 0.000 0.460 14 L N 0.488 121.656 121.223 -0.090 0.000 2.187 14 L HA -0.191 4.148 4.340 -0.000 0.000 0.213 14 L C 2.240 179.132 176.870 0.037 0.000 1.100 14 L CA 1.177 55.977 54.840 -0.067 0.000 0.765 14 L CB -0.107 41.944 42.059 -0.015 0.000 0.904 14 L HN 0.019 nan 8.230 nan 0.000 0.437 15 K N -1.068 119.345 120.400 0.022 0.000 2.005 15 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 15 K C 2.320 178.944 176.600 0.039 0.000 1.044 15 K CA 1.369 57.680 56.287 0.039 0.000 0.942 15 K CB -0.337 32.176 32.500 0.022 0.000 0.727 15 K HN 0.029 nan 8.250 nan 0.000 0.439 16 S N 0.575 116.284 115.700 0.015 0.000 2.420 16 S HA -0.202 4.268 4.470 -0.000 0.000 0.237 16 S C 1.875 176.493 174.600 0.030 0.000 1.023 16 S CA 1.352 59.560 58.200 0.015 0.000 0.991 16 S CB -0.190 63.009 63.200 -0.002 0.000 0.792 16 S HN 0.393 nan 8.310 nan 0.000 0.488 17 A N 1.135 123.976 122.820 0.036 0.000 1.855 17 A HA 0.358 4.678 4.320 -0.000 0.000 0.213 17 A C 2.471 180.155 177.584 0.167 0.000 1.195 17 A CA 1.478 53.565 52.037 0.084 0.000 0.610 17 A CB -1.452 17.561 19.000 0.021 0.000 0.837 17 A HN 0.717 nan 8.150 nan 0.000 0.444 18 A N -0.230 122.710 122.820 0.199 0.000 2.024 18 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 18 A C 2.236 179.873 177.584 0.089 0.000 1.164 18 A CA 1.785 53.923 52.037 0.169 0.000 0.643 18 A CB -0.398 18.694 19.000 0.154 0.000 0.806 18 A HN 0.580 nan 8.150 nan 0.000 0.451 19 R N -1.058 119.484 120.500 0.070 0.000 2.090 19 R HA 0.066 4.406 4.340 -0.000 0.000 0.219 19 R C 2.479 178.803 176.300 0.040 0.000 1.100 19 R CA 1.246 57.372 56.100 0.044 0.000 0.991 19 R CB -0.232 30.088 30.300 0.033 0.000 0.893 19 R HN 0.466 nan 8.270 nan 0.000 0.443 20 S N 0.460 116.187 115.700 0.045 0.000 2.325 20 S HA 0.026 4.496 4.470 -0.000 0.000 0.214 20 S C 1.100 175.727 174.600 0.045 0.000 1.031 20 S CA 0.634 58.857 58.200 0.038 0.000 0.972 20 S CB 0.045 63.265 63.200 0.034 0.000 0.908 20 S HN 0.157 nan 8.310 nan 0.000 0.453 21 S N 0.495 116.235 115.700 0.067 0.000 2.625 21 S HA 0.405 4.874 4.470 -0.000 0.000 0.262 21 S C 1.568 176.204 174.600 0.060 0.000 1.223 21 S CA -0.114 58.129 58.200 0.073 0.000 0.993 21 S CB 0.079 63.346 63.200 0.112 0.000 1.051 21 S HN 0.501 nan 8.310 nan 0.000 0.562 22 G N -0.165 108.662 108.800 0.046 0.000 2.848 22 G HA2 0.261 4.221 3.960 -0.000 0.000 0.208 22 G HA3 0.261 4.221 3.960 -0.000 0.000 0.208 22 G C 0.658 175.548 174.900 -0.016 0.000 1.152 22 G CA 0.056 45.162 45.100 0.009 0.000 0.789 22 G HN 0.824 nan 8.290 nan 0.000 0.531 23 G N 0.034 108.847 108.800 0.021 0.000 2.150 23 G HA2 0.378 4.337 3.960 -0.000 0.000 0.250 23 G HA3 0.378 4.337 3.960 -0.000 0.000 0.250 23 G C 0.841 175.698 174.900 -0.071 0.000 1.179 23 G CA 0.390 45.453 45.100 -0.061 0.000 0.934 23 G HN 0.466 nan 8.290 nan 0.000 0.453 24 A N 2.062 124.780 122.820 -0.170 0.000 2.287 24 A HA 0.297 4.617 4.320 -0.000 0.000 0.214 24 A C 2.214 179.715 177.584 -0.139 0.000 1.228 24 A CA 1.081 53.051 52.037 -0.112 0.000 0.939 24 A CB 0.155 19.091 19.000 -0.107 0.000 0.992 24 A HN 1.253 nan 8.150 nan 0.000 0.502 25 V N -3.985 115.757 119.914 -0.288 0.000 2.446 25 V HA -0.101 4.019 4.120 -0.000 0.000 0.244 25 V C 2.084 178.122 176.094 -0.093 0.000 1.039 25 V CA 1.138 63.266 62.300 -0.286 0.000 1.045 25 V CB -1.567 29.941 31.823 -0.525 0.000 0.681 25 V HN 0.649 nan 8.190 nan 0.000 0.459 26 W N 1.766 123.054 121.300 -0.020 0.000 2.321 26 W HA -0.014 4.646 4.660 -0.000 0.000 0.306 26 W C 2.628 179.133 176.519 -0.022 0.000 1.217 26 W CA 0.697 58.030 57.345 -0.019 0.000 1.257 26 W CB -0.675 28.778 29.460 -0.013 0.000 1.145 26 W HN 0.380 nan 8.180 nan 0.000 0.509 27 G N -0.643 108.279 108.800 0.204 0.000 2.484 27 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 27 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 27 G C 0.845 175.782 174.900 0.061 0.000 1.130 27 G CA 1.268 46.432 45.100 0.107 0.000 0.784 27 G HN 0.229 nan 8.290 nan 0.000 0.543 28 D N -0.305 120.122 120.400 0.044 0.000 2.137 28 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 28 D C 2.586 178.900 176.300 0.023 0.000 0.970 28 D CA 0.497 54.504 54.000 0.012 0.000 0.837 28 D CB 0.135 40.921 40.800 -0.023 0.000 0.981 28 D HN 0.093 nan 8.370 nan 0.000 0.475 29 V N 0.694 120.645 119.914 0.062 0.000 2.427 29 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 29 V C 2.492 178.597 176.094 0.019 0.000 1.051 29 V CA 1.588 63.920 62.300 0.054 0.000 1.048 29 V CB -0.769 31.142 31.823 0.146 0.000 0.666 29 V HN 0.294 nan 8.190 nan 0.000 0.456 30 A N -0.248 122.601 122.820 0.047 0.000 1.902 30 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 30 A C 2.180 179.768 177.584 0.007 0.000 1.181 30 A CA 1.918 53.968 52.037 0.021 0.000 0.623 30 A CB -0.497 18.525 19.000 0.038 0.000 0.818 30 A HN 0.602 nan 8.150 nan 0.000 0.443 31 E N -1.097 119.111 120.200 0.014 0.000 2.118 31 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 31 E C 2.266 178.870 176.600 0.007 0.000 0.992 31 E CA 1.358 57.765 56.400 0.012 0.000 0.804 31 E CB -0.097 29.610 29.700 0.011 0.000 0.741 31 E HN 0.448 nan 8.360 nan 0.000 0.458 32 R N 1.037 121.527 120.500 -0.017 0.000 2.153 32 R HA -0.004 4.336 4.340 -0.000 0.000 0.218 32 R C 1.906 178.141 176.300 -0.108 0.000 1.072 32 R CA 0.880 56.959 56.100 -0.036 0.000 0.990 32 R CB -0.353 29.913 30.300 -0.057 0.000 0.889 32 R HN 0.167 nan 8.270 nan 0.000 0.452 33 L N 0.075 121.207 121.223 -0.153 0.000 2.156 33 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 33 L C 1.921 178.839 176.870 0.080 0.000 1.095 33 L CA 1.234 55.933 54.840 -0.235 0.000 0.770 33 L CB -0.347 41.616 42.059 -0.160 0.000 0.914 33 L HN 0.279 nan 8.230 nan 0.000 0.439 34 E N 0.177 120.415 120.200 0.063 0.000 2.204 34 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 34 E C 0.536 177.203 176.600 0.112 0.000 0.989 34 E CA 0.483 56.932 56.400 0.082 0.000 0.824 34 E CB 0.206 29.933 29.700 0.043 0.000 0.756 34 E HN 0.410 nan 8.360 nan 0.000 0.477 35 K N 1.367 121.853 120.400 0.142 0.000 2.219 35 K HA 0.133 4.453 4.320 -0.000 0.000 0.258 35 K C -2.473 174.206 176.600 0.133 0.000 1.008 35 K CA -1.788 54.573 56.287 0.123 0.000 0.928 35 K CB 0.081 32.648 32.500 0.112 0.000 0.983 35 K HN -0.193 nan 8.250 nan 0.000 0.484 36 P HA -0.086 nan 4.420 nan 0.000 0.264 36 P C -0.022 177.096 177.300 -0.304 0.000 1.173 36 P CA 0.535 63.581 63.100 -0.091 0.000 0.761 36 P CB 0.413 32.081 31.700 -0.054 0.000 0.794 37 R N 2.678 122.890 120.500 -0.480 0.000 2.200 37 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 37 R C 2.154 178.217 176.300 -0.394 0.000 1.127 37 R CA 1.438 57.062 56.100 -0.794 0.000 0.989 37 R CB -0.400 29.653 30.300 -0.412 0.000 0.869 37 R HN 0.568 nan 8.270 nan 0.000 0.459 38 R N 0.367 120.751 120.500 -0.195 0.000 2.189 38 R HA -0.038 4.302 4.340 -0.000 0.000 0.223 38 R C 1.534 177.817 176.300 -0.028 0.000 1.092 38 R CA 1.696 57.746 56.100 -0.084 0.000 0.989 38 R CB -0.501 29.767 30.300 -0.053 0.000 0.876 38 R HN 0.140 nan 8.270 nan 0.000 0.457 39 T N -2.549 112.002 114.554 -0.005 0.000 3.107 39 T HA 0.074 4.424 4.350 -0.000 0.000 0.249 39 T C 0.452 175.258 174.700 0.176 0.000 1.096 39 T CA -0.262 61.884 62.100 0.076 0.000 1.012 39 T CB -0.390 68.529 68.868 0.085 0.000 0.977 39 T HN 0.336 nan 8.240 nan 0.000 0.527 40 H N 1.125 120.191 119.070 -0.007 0.000 2.679 40 H HA 0.520 5.076 4.556 -0.000 0.000 0.369 40 H C 0.515 175.836 175.328 -0.011 0.000 1.178 40 H CA -0.681 55.361 56.048 -0.010 0.000 1.419 40 H CB 0.676 30.429 29.762 -0.015 0.000 1.458 40 H HN 0.385 nan 8.280 nan 0.000 0.605 41 A N 2.060 124.935 122.820 0.092 0.000 2.409 41 A HA 0.133 4.453 4.320 -0.000 0.000 0.262 41 A C -0.102 177.502 177.584 0.032 0.000 1.113 41 A CA -0.331 51.729 52.037 0.040 0.000 0.790 41 A CB 0.072 19.074 19.000 0.003 0.000 1.046 41 A HN 0.807 nan 8.150 nan 0.000 0.496 42 E N 1.930 122.147 120.200 0.028 0.000 2.593 42 E HA 0.397 4.747 4.350 -0.000 0.000 0.232 42 E C -1.344 175.269 176.600 0.022 0.000 1.026 42 E CA -0.300 56.112 56.400 0.020 0.000 0.772 42 E CB 1.580 31.294 29.700 0.023 0.000 1.310 42 E HN 0.414 nan 8.360 nan 0.000 0.413 43 V N 2.773 122.698 119.914 0.017 0.000 2.435 43 V HA 0.302 4.422 4.120 -0.000 0.000 0.290 43 V C 0.349 176.466 176.094 0.039 0.000 1.030 43 V CA -0.970 61.349 62.300 0.032 0.000 0.881 43 V CB 1.432 33.277 31.823 0.035 0.000 0.983 43 V HN 0.553 nan 8.190 nan 0.000 0.445 44 N N 2.363 121.089 118.700 0.044 0.000 2.476 44 N HA 0.461 5.201 4.740 -0.000 0.000 0.276 44 N C 1.044 176.585 175.510 0.051 0.000 1.204 44 N CA -0.627 52.450 53.050 0.045 0.000 0.974 44 N CB 1.927 40.435 38.487 0.035 0.000 1.204 44 N HN 0.483 nan 8.380 nan 0.000 0.543 45 L N 0.422 121.674 121.223 0.049 0.000 2.093 45 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 45 L C 2.269 179.154 176.870 0.024 0.000 1.085 45 L CA 1.160 56.028 54.840 0.046 0.000 0.755 45 L CB -0.690 41.394 42.059 0.042 0.000 0.904 45 L HN 0.673 nan 8.230 nan 0.000 0.435 46 G N -0.336 108.471 108.800 0.012 0.000 2.479 46 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.220 46 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.220 46 G C 1.790 176.670 174.900 -0.032 0.000 1.115 46 G CA 0.437 45.530 45.100 -0.012 0.000 0.757 46 G HN 0.284 nan 8.290 nan 0.000 0.560 47 R N -0.348 120.154 120.500 0.004 0.000 2.246 47 R HA 0.253 4.593 4.340 -0.000 0.000 0.199 47 R C 2.200 178.529 176.300 0.048 0.000 0.984 47 R CA 0.143 56.256 56.100 0.023 0.000 1.015 47 R CB -0.094 30.264 30.300 0.097 0.000 0.930 47 R HN 0.417 nan 8.270 nan 0.000 0.475 48 I N 0.152 120.750 120.570 0.046 0.000 2.400 48 I HA -0.138 4.032 4.170 -0.000 0.000 0.248 48 I C 2.148 178.282 176.117 0.027 0.000 1.109 48 I CA 0.827 62.166 61.300 0.065 0.000 1.425 48 I CB -0.152 37.893 38.000 0.074 0.000 1.094 48 I HN 0.138 nan 8.210 nan 0.000 0.425 49 E N 1.593 121.789 120.200 -0.007 0.000 2.118 49 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 49 E C 2.279 178.834 176.600 -0.075 0.000 0.992 49 E CA 1.473 57.856 56.400 -0.028 0.000 0.804 49 E CB -0.110 29.570 29.700 -0.032 0.000 0.741 49 E HN 0.206 nan 8.360 nan 0.000 0.458 50 R N -1.300 119.098 120.500 -0.170 0.000 2.062 50 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 50 R C 1.445 177.544 176.300 -0.335 0.000 1.128 50 R CA 1.605 57.493 56.100 -0.353 0.000 0.960 50 R CB -0.155 29.749 30.300 -0.660 0.000 0.855 50 R HN 0.362 nan 8.270 nan 0.000 0.432 51 Y N -0.757 119.552 120.300 0.014 0.000 2.449 51 Y HA 0.389 4.939 4.550 -0.000 0.000 0.254 51 Y C 0.638 176.547 175.900 0.015 0.000 1.140 51 Y CA -0.531 57.577 58.100 0.013 0.000 1.272 51 Y CB 0.746 39.213 38.460 0.011 0.000 1.114 51 Y HN 0.086 nan 8.280 nan 0.000 0.525 52 A N 1.302 124.204 122.820 0.136 0.000 2.279 52 A HA 0.590 4.910 4.320 -0.000 0.000 0.303 52 A C -0.314 177.310 177.584 0.068 0.000 1.108 52 A CA -0.463 51.632 52.037 0.097 0.000 0.830 52 A CB 0.552 19.600 19.000 0.081 0.000 1.106 52 A HN 0.383 nan 8.150 nan 0.000 0.493 53 Q N 0.746 120.582 119.800 0.059 0.000 2.397 53 Q HA 0.523 4.863 4.340 -0.000 0.000 0.275 53 Q C -1.030 174.992 176.000 0.037 0.000 1.090 53 Q CA -0.819 55.011 55.803 0.044 0.000 0.809 53 Q CB 1.358 30.122 28.738 0.044 0.000 1.362 53 Q HN 0.672 nan 8.270 nan 0.000 0.431 54 E N 1.406 121.622 120.200 0.026 0.000 2.436 54 E HA -0.088 4.262 4.350 -0.000 0.000 0.262 54 E C -0.506 176.104 176.600 0.016 0.000 1.063 54 E CA 0.478 56.890 56.400 0.019 0.000 0.944 54 E CB 0.178 29.884 29.700 0.011 0.000 0.950 54 E HN 0.746 nan 8.360 nan 0.000 0.444 55 D N 1.332 121.738 120.400 0.010 0.000 2.837 55 D HA -0.200 4.440 4.640 -0.000 0.000 0.230 55 D C -0.348 175.959 176.300 0.011 0.000 1.152 55 D CA 1.373 55.371 54.000 -0.004 0.000 0.736 55 D CB -0.693 40.089 40.800 -0.030 0.000 1.084 55 D HN 0.542 nan 8.370 nan 0.000 0.429 56 E N 0.305 120.529 120.200 0.041 0.000 2.448 56 E HA 0.156 4.506 4.350 -0.000 0.000 0.288 56 E C -0.897 175.746 176.600 0.072 0.000 0.936 56 E CA -0.358 56.085 56.400 0.071 0.000 0.809 56 E CB 0.862 30.604 29.700 0.070 0.000 1.408 56 E HN -0.139 nan 8.360 nan 0.000 0.393 57 T N 2.377 116.982 114.554 0.085 0.000 2.908 57 T HA 0.054 4.404 4.350 -0.000 0.000 0.301 57 T C 0.216 174.970 174.700 0.089 0.000 1.019 57 T CA -0.011 62.146 62.100 0.095 0.000 1.152 57 T CB 0.579 69.522 68.868 0.125 0.000 0.966 57 T HN 0.194 nan 8.240 nan 0.000 0.540 58 V N 4.861 124.835 119.914 0.100 0.000 2.406 58 V HA 0.262 4.382 4.120 -0.000 0.000 0.272 58 V C 0.314 176.477 176.094 0.115 0.000 1.043 58 V CA -0.629 61.728 62.300 0.096 0.000 0.915 58 V CB 1.320 33.205 31.823 0.103 0.000 0.988 58 V HN 0.646 nan 8.190 nan 0.000 0.466 59 V N 6.250 126.219 119.914 0.092 0.000 2.370 59 V HA 0.384 4.504 4.120 -0.000 0.000 0.283 59 V C -0.156 175.977 176.094 0.065 0.000 1.023 59 V CA -0.371 61.996 62.300 0.112 0.000 0.857 59 V CB 2.007 33.911 31.823 0.134 0.000 0.985 59 V HN 0.650 nan 8.190 nan 0.000 0.443 60 V N 8.406 128.346 119.914 0.044 0.000 2.334 60 V HA 0.355 4.475 4.120 -0.000 0.000 0.281 60 V C -1.855 174.217 176.094 -0.037 0.000 1.016 60 V CA -1.507 60.788 62.300 -0.008 0.000 0.832 60 V CB 1.857 33.651 31.823 -0.049 0.000 0.999 60 V HN 0.766 nan 8.190 nan 0.000 0.439 61 P HA 0.293 nan 4.420 nan 0.000 0.220 61 P C 0.423 177.640 177.300 -0.138 0.000 1.778 61 P CA 0.584 63.636 63.100 -0.081 0.000 0.912 61 P CB 0.657 32.316 31.700 -0.067 0.000 1.861 62 G N 0.097 108.827 108.800 -0.117 0.000 2.725 62 G HA2 0.203 4.163 3.960 -0.000 0.000 0.098 62 G HA3 0.203 4.163 3.960 -0.000 0.000 0.098 62 G C -1.589 173.244 174.900 -0.111 0.000 1.188 62 G CA -0.367 44.683 45.100 -0.083 0.000 1.237 62 G HN 0.249 nan 8.290 nan 0.000 0.596 63 K N -0.135 120.210 120.400 -0.092 0.000 2.426 63 K HA 0.674 4.994 4.320 -0.000 0.000 0.251 63 K C -1.509 175.016 176.600 -0.124 0.000 0.941 63 K CA -0.583 55.614 56.287 -0.148 0.000 0.808 63 K CB 2.624 35.079 32.500 -0.074 0.000 1.265 63 K HN 0.287 nan 8.250 nan 0.000 0.432 64 V N 5.356 125.162 119.914 -0.181 0.000 2.398 64 V HA 0.396 4.516 4.120 -0.000 0.000 0.286 64 V C -0.128 176.000 176.094 0.058 0.000 1.026 64 V CA -0.756 61.526 62.300 -0.030 0.000 0.868 64 V CB 1.012 32.869 31.823 0.057 0.000 0.982 64 V HN 0.642 nan 8.190 nan 0.000 0.443 65 L N 3.252 124.510 121.223 0.057 0.000 2.331 65 L HA 0.713 5.053 4.340 -0.000 0.000 0.268 65 L C 1.183 178.095 176.870 0.070 0.000 1.015 65 L CA -0.628 54.249 54.840 0.062 0.000 0.807 65 L CB 1.195 43.278 42.059 0.039 0.000 1.293 65 L HN 0.700 nan 8.230 nan 0.000 0.451 66 G N 0.076 108.911 108.800 0.059 0.000 4.084 66 G HA2 0.257 4.217 3.960 -0.000 0.000 0.293 66 G HA3 0.257 4.217 3.960 -0.000 0.000 0.293 66 G C -0.073 174.848 174.900 0.035 0.000 1.303 66 G CA -0.090 45.040 45.100 0.050 0.000 1.289 66 G HN 0.409 nan 8.290 nan 0.000 0.609 67 S N -0.110 115.609 115.700 0.031 0.000 2.554 67 S HA 0.762 5.232 4.470 -0.000 0.000 0.278 67 S C 0.799 175.410 174.600 0.018 0.000 1.242 67 S CA 0.482 58.695 58.200 0.022 0.000 1.051 67 S CB 1.439 64.651 63.200 0.020 0.000 0.986 67 S HN 1.417 nan 8.310 nan 0.000 0.502 68 G N 0.979 109.786 108.800 0.011 0.000 2.782 68 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.228 68 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.228 68 G C -0.880 174.023 174.900 0.006 0.000 1.372 68 G CA -0.522 44.581 45.100 0.005 0.000 0.862 68 G HN 0.927 nan 8.290 nan 0.000 0.547 69 V N -0.013 119.900 119.914 -0.001 0.000 2.630 69 V HA 0.774 4.894 4.120 -0.000 0.000 0.305 69 V C 0.183 176.276 176.094 -0.001 0.000 1.046 69 V CA -0.544 61.755 62.300 -0.000 0.000 0.934 69 V CB 1.594 33.414 31.823 -0.004 0.000 1.003 69 V HN 1.260 nan 8.190 nan 0.000 0.451 70 L N 3.163 124.388 121.223 0.003 0.000 2.376 70 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 70 L C 0.338 177.210 176.870 0.002 0.000 0.987 70 L CA 0.600 55.443 54.840 0.005 0.000 0.828 70 L CB 1.838 43.907 42.059 0.017 0.000 1.249 70 L HN 0.737 nan 8.230 nan 0.000 0.409 71 Q N 2.480 122.280 119.800 -0.001 0.000 2.431 71 Q HA 0.242 4.582 4.340 -0.000 0.000 0.244 71 Q C -0.240 175.761 176.000 0.001 0.000 0.880 71 Q CA -0.104 55.697 55.803 -0.002 0.000 0.954 71 Q CB 0.595 29.330 28.738 -0.005 0.000 1.105 71 Q HN 0.549 nan 8.270 nan 0.000 0.558 72 K N 2.464 122.866 120.400 0.003 0.000 2.484 72 K HA -0.051 4.269 4.320 -0.000 0.000 0.280 72 K C -0.384 176.222 176.600 0.009 0.000 1.013 72 K CA 0.147 56.438 56.287 0.007 0.000 1.029 72 K CB 0.279 32.786 32.500 0.012 0.000 0.902 72 K HN -0.016 nan 8.250 nan 0.000 0.481 73 D N 3.824 124.229 120.400 0.007 0.000 2.671 73 D HA 0.036 4.676 4.640 -0.000 0.000 0.228 73 D C -0.484 175.824 176.300 0.013 0.000 1.102 73 D CA -0.366 53.638 54.000 0.006 0.000 1.044 73 D CB -0.152 40.649 40.800 0.002 0.000 1.113 73 D HN 0.248 nan 8.370 nan 0.000 0.480 74 V N -0.334 119.592 119.914 0.020 0.000 2.732 74 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 74 V C 0.398 176.513 176.094 0.036 0.000 1.053 74 V CA -0.779 61.541 62.300 0.032 0.000 0.957 74 V CB 1.864 33.713 31.823 0.045 0.000 1.018 74 V HN 0.113 nan 8.190 nan 0.000 0.452 75 T N 3.213 117.796 114.554 0.049 0.000 2.781 75 T HA 0.514 4.864 4.350 -0.000 0.000 0.305 75 T C -0.248 174.510 174.700 0.096 0.000 1.001 75 T CA -0.135 61.999 62.100 0.056 0.000 0.950 75 T CB 0.747 69.648 68.868 0.055 0.000 0.955 75 T HN 0.664 nan 8.240 nan 0.000 0.471 76 V N 3.334 123.319 119.914 0.118 0.000 2.432 76 V HA 0.708 4.828 4.120 -0.000 0.000 0.275 76 V C 0.370 176.649 176.094 0.309 0.000 1.043 76 V CA -0.852 61.571 62.300 0.204 0.000 0.925 76 V CB 1.081 33.060 31.823 0.261 0.000 0.985 76 V HN 0.964 nan 8.190 nan 0.000 0.466 77 A N 4.228 127.210 122.820 0.270 0.000 2.318 77 A HA 0.972 5.292 4.320 -0.000 0.000 0.317 77 A C -0.094 177.579 177.584 0.148 0.000 1.159 77 A CA -0.006 52.194 52.037 0.272 0.000 0.799 77 A CB 1.383 20.513 19.000 0.217 0.000 1.194 77 A HN 1.374 nan 8.150 nan 0.000 0.479 78 A N 1.382 124.209 122.820 0.012 0.000 2.567 78 A HA 0.665 4.985 4.320 -0.000 0.000 0.289 78 A C 0.513 177.952 177.584 -0.243 0.000 1.177 78 A CA 0.041 51.919 52.037 -0.265 0.000 0.694 78 A CB 0.066 18.654 19.000 -0.687 0.000 1.292 78 A HN 1.164 nan 8.150 nan 0.000 0.425 79 V N -0.180 119.594 119.914 -0.233 0.000 2.591 79 V HA 0.145 4.265 4.120 -0.000 0.000 0.249 79 V C 0.512 176.510 176.094 -0.160 0.000 1.053 79 V CA 2.222 64.434 62.300 -0.145 0.000 1.068 79 V CB -0.739 31.021 31.823 -0.105 0.000 0.689 79 V HN 0.876 nan 8.190 nan 0.000 0.462 80 D N -2.327 117.880 120.400 -0.321 0.000 2.683 80 D HA 0.442 5.082 4.640 -0.000 0.000 0.246 80 D C -1.718 174.293 176.300 -0.482 0.000 1.238 80 D CA -0.520 53.331 54.000 -0.248 0.000 0.759 80 D CB 1.480 42.237 40.800 -0.072 0.000 1.349 80 D HN -0.058 nan 8.370 nan 0.000 0.426 81 F N 0.690 120.650 119.950 0.017 0.000 2.563 81 F HA 0.485 5.012 4.527 -0.000 0.000 0.316 81 F C 0.784 176.593 175.800 0.016 0.000 1.076 81 F CA -0.884 57.127 58.000 0.018 0.000 0.921 81 F CB 2.071 41.080 39.000 0.016 0.000 1.209 81 F HN 0.208 nan 8.300 nan 0.000 0.462 82 S N 0.535 116.351 115.700 0.193 0.000 2.592 82 S HA 0.361 4.831 4.470 -0.000 0.000 0.271 82 S C 1.249 175.919 174.600 0.117 0.000 1.326 82 S CA -0.200 58.069 58.200 0.116 0.000 1.024 82 S CB 1.271 64.519 63.200 0.081 0.000 0.921 82 S HN 0.950 nan 8.310 nan 0.000 0.527 83 G N 1.574 110.419 108.800 0.076 0.000 2.513 83 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 83 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 83 G C 1.264 176.190 174.900 0.043 0.000 1.160 83 G CA 1.518 46.650 45.100 0.053 0.000 0.767 83 G HN 0.760 nan 8.290 nan 0.000 0.571 84 T N 1.284 115.864 114.554 0.044 0.000 2.821 84 T HA 0.098 4.448 4.350 -0.000 0.000 0.267 84 T C 2.812 177.538 174.700 0.043 0.000 1.046 84 T CA 1.481 63.602 62.100 0.035 0.000 1.139 84 T CB -0.358 68.529 68.868 0.032 0.000 0.871 84 T HN 0.419 nan 8.240 nan 0.000 0.454 85 A N 1.560 124.427 122.820 0.078 0.000 1.851 85 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 85 A C 2.161 179.782 177.584 0.062 0.000 1.195 85 A CA 2.103 54.207 52.037 0.112 0.000 0.622 85 A CB -0.814 18.312 19.000 0.210 0.000 0.831 85 A HN 0.612 nan 8.150 nan 0.000 0.444 86 E N -1.162 119.056 120.200 0.031 0.000 2.160 86 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 86 E C 1.885 178.416 176.600 -0.115 0.000 0.991 86 E CA 1.646 57.950 56.400 -0.160 0.000 0.810 86 E CB -0.149 29.461 29.700 -0.151 0.000 0.742 86 E HN 0.564 nan 8.360 nan 0.000 0.466 87 T N 0.247 114.774 114.554 -0.046 0.000 2.770 87 T HA -0.041 4.308 4.350 -0.000 0.000 0.258 87 T C 1.605 176.286 174.700 -0.031 0.000 1.039 87 T CA 1.080 63.158 62.100 -0.036 0.000 1.143 87 T CB -0.027 68.832 68.868 -0.015 0.000 0.866 87 T HN 0.129 nan 8.240 nan 0.000 0.428 88 K N 0.526 120.919 120.400 -0.013 0.000 2.211 88 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 88 K C 2.070 178.661 176.600 -0.014 0.000 1.047 88 K CA 0.967 57.251 56.287 -0.006 0.000 0.935 88 K CB -0.233 32.273 32.500 0.010 0.000 0.728 88 K HN 0.372 nan 8.250 nan 0.000 0.452 89 I N 1.096 121.647 120.570 -0.031 0.000 2.141 89 I HA -0.237 3.933 4.170 -0.000 0.000 0.236 89 I C 1.571 177.654 176.117 -0.057 0.000 1.071 89 I CA 1.108 62.383 61.300 -0.043 0.000 1.345 89 I CB -0.279 37.671 38.000 -0.083 0.000 1.066 89 I HN 0.043 nan 8.210 nan 0.000 0.406 90 D N 0.743 121.091 120.400 -0.087 0.000 2.280 90 D HA -0.220 4.420 4.640 -0.000 0.000 0.206 90 D C 2.183 178.457 176.300 -0.044 0.000 0.988 90 D CA 1.095 55.051 54.000 -0.073 0.000 0.886 90 D CB -0.228 40.521 40.800 -0.086 0.000 0.914 90 D HN 0.463 nan 8.370 nan 0.000 0.473 91 Q N -0.412 119.367 119.800 -0.034 0.000 2.079 91 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 91 Q C 2.012 178.002 176.000 -0.018 0.000 0.974 91 Q CA 1.387 57.176 55.803 -0.023 0.000 0.840 91 Q CB 0.242 28.970 28.738 -0.017 0.000 0.898 91 Q HN 0.386 nan 8.270 nan 0.000 0.430 92 V N -4.956 114.948 119.914 -0.016 0.000 3.380 92 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 92 V C 0.404 176.492 176.094 -0.010 0.000 1.434 92 V CA 0.369 62.663 62.300 -0.011 0.000 1.075 92 V CB 0.610 32.429 31.823 -0.006 0.000 0.954 92 V HN 0.255 nan 8.190 nan 0.000 0.444 93 G N 0.092 108.882 108.800 -0.017 0.000 2.791 93 G HA2 0.538 4.498 3.960 -0.000 0.000 0.158 93 G HA3 0.538 4.498 3.960 -0.000 0.000 0.158 93 G C -1.508 173.374 174.900 -0.030 0.000 1.193 93 G CA 0.020 45.111 45.100 -0.015 0.000 1.032 93 G HN 0.277 nan 8.290 nan 0.000 0.557 94 E N -0.290 119.890 120.200 -0.033 0.000 2.294 94 E HA 0.558 4.908 4.350 -0.000 0.000 0.272 94 E C -0.874 175.672 176.600 -0.090 0.000 0.896 94 E CA -0.823 55.544 56.400 -0.056 0.000 0.802 94 E CB 1.703 31.387 29.700 -0.027 0.000 1.267 94 E HN 0.743 nan 8.360 nan 0.000 0.406 95 A N 4.023 126.715 122.820 -0.213 0.000 2.279 95 A HA 0.536 4.856 4.320 -0.000 0.000 0.306 95 A C -0.664 176.732 177.584 -0.314 0.000 1.300 95 A CA -0.384 51.377 52.037 -0.461 0.000 0.925 95 A CB 0.664 19.110 19.000 -0.924 0.000 1.152 95 A HN 0.340 nan 8.150 nan 0.000 0.544 96 V N 2.660 122.541 119.914 -0.053 0.000 2.715 96 V HA 0.514 4.634 4.120 -0.000 0.000 0.310 96 V C 0.702 176.946 176.094 0.250 0.000 1.054 96 V CA -0.294 62.048 62.300 0.071 0.000 0.928 96 V CB 2.251 34.118 31.823 0.074 0.000 1.007 96 V HN 1.076 nan 8.190 nan 0.000 0.437 97 S N 3.395 119.200 115.700 0.175 0.000 2.592 97 S HA 0.256 4.725 4.470 -0.000 0.000 0.271 97 S C 0.754 175.396 174.600 0.071 0.000 1.326 97 S CA -0.348 57.952 58.200 0.167 0.000 1.024 97 S CB 0.933 64.188 63.200 0.091 0.000 0.921 97 S HN 0.546 nan 8.310 nan 0.000 0.527 98 L N 1.488 122.724 121.223 0.022 0.000 2.265 98 L HA 0.040 4.380 4.340 -0.000 0.000 0.215 98 L C 2.166 178.932 176.870 -0.174 0.000 1.117 98 L CA 1.684 56.483 54.840 -0.068 0.000 0.782 98 L CB -0.887 41.128 42.059 -0.074 0.000 0.914 98 L HN 0.832 nan 8.230 nan 0.000 0.441 99 E N -1.449 118.684 120.200 -0.112 0.000 2.216 99 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 99 E C 2.116 178.638 176.600 -0.129 0.000 0.988 99 E CA 0.706 57.025 56.400 -0.134 0.000 0.834 99 E CB -0.029 29.625 29.700 -0.077 0.000 0.772 99 E HN 0.558 nan 8.360 nan 0.000 0.479 100 Q N 0.090 119.843 119.800 -0.078 0.000 2.033 100 Q HA -0.012 4.328 4.340 -0.000 0.000 0.196 100 Q C 2.339 178.299 176.000 -0.066 0.000 0.970 100 Q CA 1.107 56.880 55.803 -0.050 0.000 0.828 100 Q CB -0.210 28.525 28.738 -0.006 0.000 0.895 100 Q HN 0.296 nan 8.270 nan 0.000 0.440 101 A N 1.280 124.064 122.820 -0.059 0.000 1.927 101 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 101 A C 2.045 179.538 177.584 -0.151 0.000 1.185 101 A CA 1.536 53.565 52.037 -0.014 0.000 0.639 101 A CB -0.934 18.114 19.000 0.080 0.000 0.820 101 A HN 0.362 nan 8.150 nan 0.000 0.451 102 I N -0.945 119.324 120.570 -0.503 0.000 2.208 102 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 102 I C 2.605 178.575 176.117 -0.244 0.000 1.097 102 I CA 1.913 62.800 61.300 -0.687 0.000 1.363 102 I CB -0.361 37.209 38.000 -0.717 0.000 1.051 102 I HN 0.564 nan 8.210 nan 0.000 0.413 103 E N 1.021 121.129 120.200 -0.154 0.000 2.107 103 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 103 E C 1.851 178.447 176.600 -0.006 0.000 0.982 103 E CA 1.074 57.434 56.400 -0.066 0.000 0.809 103 E CB 0.155 29.822 29.700 -0.056 0.000 0.756 103 E HN 0.447 nan 8.360 nan 0.000 0.459 104 N N 0.787 119.496 118.700 0.014 0.000 2.250 104 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 104 N C 0.597 176.169 175.510 0.103 0.000 1.017 104 N CA 0.846 53.929 53.050 0.055 0.000 0.866 104 N CB -0.065 38.459 38.487 0.061 0.000 0.985 104 N HN 0.059 nan 8.380 nan 0.000 0.429 105 N N 0.526 119.328 118.700 0.171 0.000 2.723 105 N HA 0.194 4.934 4.740 -0.000 0.000 0.290 105 N C -2.293 173.468 175.510 0.418 0.000 1.882 105 N CA -1.825 51.382 53.050 0.262 0.000 0.851 105 N CB 0.874 39.544 38.487 0.306 0.000 1.234 105 N HN -0.064 nan 8.380 nan 0.000 0.491 106 P HA -0.054 nan 4.420 nan 0.000 0.228 106 P C 0.334 177.865 177.300 0.385 0.000 1.151 106 P CA 0.900 64.211 63.100 0.352 0.000 0.770 106 P CB 0.623 32.411 31.700 0.146 0.000 0.786 107 E N -0.178 120.162 120.200 0.232 0.000 2.358 107 E HA 0.171 4.521 4.350 -0.000 0.000 0.195 107 E C 1.311 177.895 176.600 -0.027 0.000 1.010 107 E CA 0.660 57.117 56.400 0.095 0.000 0.856 107 E CB -1.032 28.701 29.700 0.056 0.000 0.795 107 E HN 0.224 nan 8.360 nan 0.000 0.504 108 G N 1.437 110.214 108.800 -0.039 0.000 2.351 108 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.297 108 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.297 108 G C -0.067 174.643 174.900 -0.316 0.000 1.054 108 G CA 0.464 45.274 45.100 -0.483 0.000 1.123 108 G HN 0.305 nan 8.290 nan 0.000 0.512 109 S N 0.444 116.056 115.700 -0.147 0.000 2.532 109 S HA 0.704 5.174 4.470 -0.000 0.000 0.301 109 S C 0.374 174.923 174.600 -0.085 0.000 1.083 109 S CA -0.338 57.754 58.200 -0.180 0.000 1.025 109 S CB 1.493 64.627 63.200 -0.110 0.000 1.056 109 S HN 1.007 nan 8.310 nan 0.000 0.494 110 H N -1.391 117.644 119.070 -0.057 0.000 2.748 110 H HA -0.119 4.437 4.556 -0.000 0.000 0.322 110 H C -0.723 174.584 175.328 -0.035 0.000 1.208 110 H CA 0.767 56.795 56.048 -0.035 0.000 1.151 110 H CB -1.725 28.031 29.762 -0.011 0.000 1.505 110 H HN 0.606 nan 8.280 nan 0.000 0.429 111 V N 1.140 121.033 119.914 -0.036 0.000 2.577 111 V HA 0.505 4.625 4.120 -0.000 0.000 0.303 111 V C -0.156 175.900 176.094 -0.063 0.000 1.042 111 V CA -0.942 61.332 62.300 -0.043 0.000 0.872 111 V CB 2.284 34.035 31.823 -0.120 0.000 0.998 111 V HN 0.415 nan 8.190 nan 0.000 0.423 112 R N 5.196 125.687 120.500 -0.016 0.000 2.294 112 R HA 0.656 4.996 4.340 -0.000 0.000 0.319 112 R C -1.393 174.899 176.300 -0.012 0.000 0.984 112 R CA -0.263 55.827 56.100 -0.016 0.000 0.861 112 R CB 1.614 31.924 30.300 0.015 0.000 1.104 112 R HN 0.546 nan 8.270 nan 0.000 0.451 113 V N 6.535 126.428 119.914 -0.035 0.000 2.488 113 V HA 0.315 4.435 4.120 -0.000 0.000 0.277 113 V C 0.141 176.226 176.094 -0.014 0.000 1.046 113 V CA -0.270 62.015 62.300 -0.025 0.000 0.986 113 V CB 0.951 32.747 31.823 -0.045 0.000 0.989 113 V HN 0.625 nan 8.190 nan 0.000 0.475 114 I N 6.069 126.644 120.570 0.009 0.000 2.545 114 I HA 0.686 4.856 4.170 -0.000 0.000 0.292 114 I C -0.015 176.114 176.117 0.020 0.000 1.040 114 I CA -0.484 60.829 61.300 0.022 0.000 1.068 114 I CB 2.084 40.123 38.000 0.066 0.000 1.251 114 I HN 0.842 nan 8.210 nan 0.000 0.424 115 R N 0.000 120.511 120.500 0.018 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.111 56.100 0.019 0.000 0.921 115 R CB 0.000 30.302 30.300 0.004 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535