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 3cpw_1_N 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 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 K N 1.082 121.488 120.400 0.011 0.000 2.219 2 K HA 0.451 4.771 4.320 -0.000 0.000 0.258 2 K C 0.835 177.440 176.600 0.009 0.000 1.008 2 K CA -0.034 56.261 56.287 0.014 0.000 0.928 2 K CB 0.775 33.290 32.500 0.025 0.000 0.983 2 K HN 0.237 nan 8.250 nan 0.000 0.484 3 T N 0.072 114.631 114.554 0.008 0.000 3.056 3 T HA -0.035 4.315 4.350 -0.000 0.000 0.241 3 T C 0.508 175.212 174.700 0.007 0.000 1.006 3 T CA 0.059 62.162 62.100 0.005 0.000 1.115 3 T CB 0.023 68.892 68.868 0.002 0.000 0.939 3 T HN 0.450 nan 8.240 nan 0.000 0.462 4 N N 2.567 121.273 118.700 0.010 0.000 2.438 4 N HA 0.070 4.810 4.740 -0.000 0.000 0.267 4 N C -2.147 173.368 175.510 0.008 0.000 1.222 4 N CA -1.463 51.593 53.050 0.010 0.000 0.930 4 N CB 1.598 40.094 38.487 0.015 0.000 1.083 4 N HN 0.049 nan 8.380 nan 0.000 0.476 5 P HA -0.062 nan 4.420 nan 0.000 0.218 5 P C 0.990 178.290 177.300 -0.000 0.000 1.149 5 P CA 1.204 64.305 63.100 0.002 0.000 0.817 5 P CB 0.358 32.059 31.700 0.001 0.000 0.785 6 R N -0.893 119.608 120.500 0.001 0.000 2.062 6 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 6 R C 2.167 178.463 176.300 -0.006 0.000 1.128 6 R CA 0.935 57.033 56.100 -0.003 0.000 0.960 6 R CB -1.488 28.812 30.300 -0.000 0.000 0.855 6 R HN 0.179 nan 8.270 nan 0.000 0.432 7 L N 1.022 122.246 121.223 0.002 0.000 2.191 7 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 7 L C 2.314 179.185 176.870 0.001 0.000 1.103 7 L CA 1.618 56.460 54.840 0.004 0.000 0.769 7 L CB -0.441 41.634 42.059 0.026 0.000 0.908 7 L HN 0.026 nan 8.230 nan 0.000 0.438 8 S N -1.570 114.132 115.700 0.003 0.000 2.368 8 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 8 S C 2.041 176.636 174.600 -0.008 0.000 1.029 8 S CA 1.460 59.661 58.200 0.002 0.000 0.988 8 S CB -0.222 62.980 63.200 0.003 0.000 0.838 8 S HN 0.659 nan 8.310 nan 0.000 0.462 9 S N 1.639 117.332 115.700 -0.013 0.000 2.371 9 S HA -0.005 4.465 4.470 -0.000 0.000 0.224 9 S C 1.718 176.297 174.600 -0.034 0.000 1.029 9 S CA 1.029 59.216 58.200 -0.021 0.000 0.978 9 S CB -0.543 62.645 63.200 -0.020 0.000 0.833 9 S HN 0.484 nan 8.310 nan 0.000 0.466 10 L N 2.271 123.471 121.223 -0.039 0.000 2.081 10 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 10 L C 1.794 178.625 176.870 -0.064 0.000 1.080 10 L CA 1.632 56.435 54.840 -0.062 0.000 0.754 10 L CB -0.638 41.385 42.059 -0.060 0.000 0.893 10 L HN 0.301 nan 8.230 nan 0.000 0.433 11 I N -0.653 119.893 120.570 -0.040 0.000 2.439 11 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 11 I C 2.530 178.633 176.117 -0.023 0.000 1.139 11 I CA 0.934 62.217 61.300 -0.028 0.000 1.438 11 I CB -0.603 37.390 38.000 -0.011 0.000 1.085 11 I HN 0.371 nan 8.210 nan 0.000 0.427 12 A N 0.700 123.506 122.820 -0.024 0.000 1.898 12 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 12 A C 1.916 179.481 177.584 -0.031 0.000 1.181 12 A CA 1.821 53.847 52.037 -0.019 0.000 0.620 12 A CB -0.484 18.506 19.000 -0.017 0.000 0.819 12 A HN 0.308 nan 8.150 nan 0.000 0.442 13 D N 0.041 120.410 120.400 -0.052 0.000 2.178 13 D HA -0.081 4.558 4.640 -0.000 0.000 0.202 13 D C 1.871 178.106 176.300 -0.108 0.000 0.974 13 D CA 0.772 54.725 54.000 -0.079 0.000 0.841 13 D CB -0.305 40.435 40.800 -0.100 0.000 0.953 13 D HN 0.433 nan 8.370 nan 0.000 0.478 14 L N 0.416 121.575 121.223 -0.107 0.000 2.093 14 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 14 L C 2.321 179.201 176.870 0.016 0.000 1.085 14 L CA 1.073 55.854 54.840 -0.098 0.000 0.755 14 L CB -0.085 41.946 42.059 -0.047 0.000 0.904 14 L HN -0.040 nan 8.230 nan 0.000 0.435 15 K N -0.953 119.455 120.400 0.014 0.000 2.062 15 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 15 K C 2.384 179.006 176.600 0.037 0.000 1.051 15 K CA 1.366 57.676 56.287 0.037 0.000 0.941 15 K CB -0.192 32.321 32.500 0.022 0.000 0.719 15 K HN 0.066 nan 8.250 nan 0.000 0.440 16 S N 0.666 116.373 115.700 0.012 0.000 2.370 16 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 16 S C 2.020 176.639 174.600 0.033 0.000 1.033 16 S CA 1.444 59.651 58.200 0.013 0.000 1.011 16 S CB -0.188 63.008 63.200 -0.007 0.000 0.852 16 S HN 0.400 nan 8.310 nan 0.000 0.457 17 A N 0.815 123.654 122.820 0.032 0.000 1.929 17 A HA 0.306 4.626 4.320 -0.000 0.000 0.216 17 A C 2.363 180.069 177.584 0.202 0.000 1.176 17 A CA 1.610 53.702 52.037 0.092 0.000 0.628 17 A CB -1.090 17.914 19.000 0.007 0.000 0.816 17 A HN 0.687 nan 8.150 nan 0.000 0.444 18 A N -0.248 122.699 122.820 0.212 0.000 1.968 18 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 18 A C 2.235 179.878 177.584 0.098 0.000 1.169 18 A CA 1.349 53.499 52.037 0.190 0.000 0.638 18 A CB -0.306 18.801 19.000 0.177 0.000 0.812 18 A HN 0.550 nan 8.150 nan 0.000 0.446 19 R N -0.630 119.915 120.500 0.076 0.000 2.066 19 R HA 0.034 4.374 4.340 -0.000 0.000 0.224 19 R C 2.487 178.813 176.300 0.043 0.000 1.122 19 R CA 1.372 57.501 56.100 0.047 0.000 0.974 19 R CB -0.308 30.013 30.300 0.036 0.000 0.871 19 R HN 0.454 nan 8.270 nan 0.000 0.435 20 S N 0.607 116.337 115.700 0.049 0.000 2.329 20 S HA -0.009 4.460 4.470 -0.000 0.000 0.215 20 S C 1.078 175.707 174.600 0.048 0.000 1.031 20 S CA 0.745 58.970 58.200 0.042 0.000 0.985 20 S CB -0.028 63.195 63.200 0.038 0.000 0.917 20 S HN 0.166 nan 8.310 nan 0.000 0.441 21 S N 0.432 116.175 115.700 0.071 0.000 2.641 21 S HA 0.405 4.875 4.470 -0.000 0.000 0.261 21 S C 1.427 176.061 174.600 0.056 0.000 1.257 21 S CA -0.154 58.089 58.200 0.072 0.000 0.983 21 S CB 0.531 63.799 63.200 0.114 0.000 0.990 21 S HN 0.516 nan 8.310 nan 0.000 0.572 22 G N -0.017 108.803 108.800 0.033 0.000 2.956 22 G HA2 0.294 4.254 3.960 -0.000 0.000 0.207 22 G HA3 0.294 4.254 3.960 -0.000 0.000 0.207 22 G C 0.620 175.507 174.900 -0.022 0.000 1.162 22 G CA -0.053 45.049 45.100 0.003 0.000 0.796 22 G HN 0.804 nan 8.290 nan 0.000 0.527 23 G N -0.713 108.086 108.800 -0.002 0.000 2.353 23 G HA2 0.415 4.375 3.960 -0.000 0.000 0.239 23 G HA3 0.415 4.375 3.960 -0.000 0.000 0.239 23 G C 0.803 175.651 174.900 -0.086 0.000 1.295 23 G CA 0.370 45.413 45.100 -0.095 0.000 0.884 23 G HN 0.434 nan 8.290 nan 0.000 0.537 24 A N 1.611 124.325 122.820 -0.176 0.000 2.066 24 A HA 0.265 4.585 4.320 -0.000 0.000 0.198 24 A C 2.316 179.818 177.584 -0.136 0.000 1.405 24 A CA 1.132 53.102 52.037 -0.112 0.000 0.973 24 A CB -0.135 18.802 19.000 -0.105 0.000 1.026 24 A HN 1.199 nan 8.150 nan 0.000 0.474 25 V N -2.967 116.767 119.914 -0.299 0.000 2.343 25 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 25 V C 2.194 178.249 176.094 -0.064 0.000 1.051 25 V CA 1.653 63.773 62.300 -0.300 0.000 1.036 25 V CB -1.778 29.684 31.823 -0.602 0.000 0.654 25 V HN 0.690 nan 8.190 nan 0.000 0.451 26 W N 1.520 122.810 121.300 -0.017 0.000 2.335 26 W HA -0.014 4.646 4.660 -0.000 0.000 0.311 26 W C 2.697 179.203 176.519 -0.021 0.000 1.213 26 W CA 0.581 57.915 57.345 -0.018 0.000 1.274 26 W CB -0.763 28.690 29.460 -0.012 0.000 1.148 26 W HN 0.373 nan 8.180 nan 0.000 0.498 27 G N -0.609 108.318 108.800 0.212 0.000 2.484 27 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 27 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 27 G C 0.829 175.771 174.900 0.070 0.000 1.130 27 G CA 1.308 46.476 45.100 0.112 0.000 0.784 27 G HN 0.205 nan 8.290 nan 0.000 0.543 28 D N -0.360 120.075 120.400 0.058 0.000 2.137 28 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 28 D C 2.596 178.919 176.300 0.037 0.000 0.970 28 D CA 0.434 54.449 54.000 0.024 0.000 0.837 28 D CB 0.117 40.910 40.800 -0.012 0.000 0.981 28 D HN 0.080 nan 8.370 nan 0.000 0.475 29 V N 0.582 120.546 119.914 0.083 0.000 2.515 29 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 29 V C 2.377 178.489 176.094 0.030 0.000 1.058 29 V CA 1.528 63.871 62.300 0.072 0.000 1.064 29 V CB -0.564 31.366 31.823 0.177 0.000 0.675 29 V HN 0.276 nan 8.190 nan 0.000 0.461 30 A N -0.268 122.587 122.820 0.058 0.000 1.898 30 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 30 A C 2.177 179.768 177.584 0.011 0.000 1.181 30 A CA 1.758 53.810 52.037 0.026 0.000 0.620 30 A CB -0.413 18.614 19.000 0.044 0.000 0.819 30 A HN 0.590 nan 8.150 nan 0.000 0.442 31 E N -1.006 119.206 120.200 0.020 0.000 2.106 31 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 31 E C 2.257 178.867 176.600 0.017 0.000 0.984 31 E CA 1.137 57.548 56.400 0.019 0.000 0.806 31 E CB -0.083 29.628 29.700 0.019 0.000 0.750 31 E HN 0.428 nan 8.360 nan 0.000 0.458 32 R N 1.225 121.724 120.500 -0.002 0.000 2.115 32 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 32 R C 1.836 178.103 176.300 -0.056 0.000 1.100 32 R CA 1.049 57.145 56.100 -0.007 0.000 0.980 32 R CB -0.445 29.838 30.300 -0.028 0.000 0.875 32 R HN 0.181 nan 8.270 nan 0.000 0.445 33 L N -0.012 121.124 121.223 -0.144 0.000 2.313 33 L HA 0.057 4.397 4.340 -0.000 0.000 0.214 33 L C 1.778 178.702 176.870 0.089 0.000 1.119 33 L CA 1.027 55.699 54.840 -0.279 0.000 0.809 33 L CB -0.290 41.633 42.059 -0.226 0.000 0.933 33 L HN 0.270 nan 8.230 nan 0.000 0.449 34 E N 0.031 120.277 120.200 0.076 0.000 2.427 34 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 34 E C 0.481 177.150 176.600 0.114 0.000 1.028 34 E CA 0.258 56.711 56.400 0.088 0.000 0.864 34 E CB 0.375 30.102 29.700 0.046 0.000 0.813 34 E HN 0.385 nan 8.360 nan 0.000 0.514 35 K N 1.094 121.590 120.400 0.160 0.000 2.102 35 K HA 0.205 4.525 4.320 -0.000 0.000 0.244 35 K C -2.527 174.128 176.600 0.091 0.000 1.021 35 K CA -1.968 54.391 56.287 0.119 0.000 0.913 35 K CB 0.251 32.817 32.500 0.111 0.000 1.062 35 K HN -0.214 nan 8.250 nan 0.000 0.485 36 P HA -0.037 nan 4.420 nan 0.000 0.265 36 P C 0.076 177.175 177.300 -0.335 0.000 1.187 36 P CA 0.417 63.448 63.100 -0.115 0.000 0.766 36 P CB 0.464 32.123 31.700 -0.067 0.000 0.820 37 R N 2.862 123.088 120.500 -0.456 0.000 2.103 37 R HA -0.245 4.095 4.340 -0.000 0.000 0.242 37 R C 2.272 178.347 176.300 -0.375 0.000 1.142 37 R CA 2.005 57.703 56.100 -0.669 0.000 0.960 37 R CB -0.370 29.736 30.300 -0.323 0.000 0.858 37 R HN 0.570 nan 8.270 nan 0.000 0.439 38 R N 0.273 120.658 120.500 -0.190 0.000 2.200 38 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 38 R C 1.902 178.171 176.300 -0.052 0.000 1.127 38 R CA 1.866 57.910 56.100 -0.092 0.000 0.989 38 R CB -0.780 29.486 30.300 -0.058 0.000 0.869 38 R HN 0.250 nan 8.270 nan 0.000 0.459 39 T N -2.328 112.194 114.554 -0.055 0.000 3.043 39 T HA -0.022 4.328 4.350 -0.000 0.000 0.263 39 T C 0.658 175.437 174.700 0.132 0.000 1.094 39 T CA -0.013 62.108 62.100 0.036 0.000 1.127 39 T CB -0.491 68.412 68.868 0.059 0.000 0.905 39 T HN 0.403 nan 8.240 nan 0.000 0.490 40 H N 1.495 120.561 119.070 -0.006 0.000 2.913 40 H HA 0.436 4.992 4.556 -0.000 0.000 0.365 40 H C 0.736 176.057 175.328 -0.011 0.000 1.155 40 H CA -0.502 55.540 56.048 -0.010 0.000 1.417 40 H CB 0.423 30.176 29.762 -0.014 0.000 1.386 40 H HN 0.475 nan 8.280 nan 0.000 0.614 41 A N 2.218 125.100 122.820 0.103 0.000 2.425 41 A HA 0.138 4.458 4.320 -0.000 0.000 0.249 41 A C -0.073 177.530 177.584 0.032 0.000 1.084 41 A CA -0.349 51.715 52.037 0.045 0.000 0.781 41 A CB 0.186 19.194 19.000 0.013 0.000 1.019 41 A HN 0.831 nan 8.150 nan 0.000 0.490 42 E N 1.547 121.761 120.200 0.025 0.000 2.580 42 E HA 0.405 4.755 4.350 -0.000 0.000 0.248 42 E C -1.410 175.201 176.600 0.017 0.000 1.018 42 E CA -0.335 56.074 56.400 0.015 0.000 0.775 42 E CB 1.612 31.323 29.700 0.019 0.000 1.378 42 E HN 0.401 nan 8.360 nan 0.000 0.401 43 V N 2.244 122.165 119.914 0.012 0.000 2.483 43 V HA 0.342 4.462 4.120 -0.000 0.000 0.295 43 V C 0.303 176.414 176.094 0.029 0.000 1.035 43 V CA -1.043 61.272 62.300 0.025 0.000 0.896 43 V CB 1.588 33.430 31.823 0.031 0.000 0.986 43 V HN 0.542 nan 8.190 nan 0.000 0.447 44 N N 2.087 120.807 118.700 0.033 0.000 2.482 44 N HA 0.458 5.198 4.740 -0.000 0.000 0.279 44 N C 1.090 176.622 175.510 0.037 0.000 1.182 44 N CA -0.606 52.465 53.050 0.033 0.000 0.969 44 N CB 2.112 40.614 38.487 0.026 0.000 1.201 44 N HN 0.514 nan 8.380 nan 0.000 0.523 45 L N 0.722 121.968 121.223 0.038 0.000 2.042 45 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 45 L C 2.371 179.249 176.870 0.013 0.000 1.076 45 L CA 1.539 56.400 54.840 0.036 0.000 0.749 45 L CB -0.832 41.248 42.059 0.034 0.000 0.893 45 L HN 0.702 nan 8.230 nan 0.000 0.432 46 G N -0.314 108.487 108.800 0.002 0.000 2.507 46 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.221 46 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.221 46 G C 1.803 176.672 174.900 -0.052 0.000 1.119 46 G CA 0.968 46.053 45.100 -0.024 0.000 0.751 46 G HN 0.318 nan 8.290 nan 0.000 0.574 47 R N -0.286 120.204 120.500 -0.017 0.000 2.127 47 R HA 0.200 4.540 4.340 -0.000 0.000 0.217 47 R C 2.505 178.811 176.300 0.011 0.000 1.074 47 R CA 0.359 56.453 56.100 -0.011 0.000 0.991 47 R CB -0.158 30.191 30.300 0.082 0.000 0.895 47 R HN 0.436 nan 8.270 nan 0.000 0.450 48 I N 0.671 121.261 120.570 0.033 0.000 2.252 48 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 48 I C 2.288 178.416 176.117 0.018 0.000 1.102 48 I CA 1.189 62.522 61.300 0.055 0.000 1.385 48 I CB -0.287 37.752 38.000 0.064 0.000 1.064 48 I HN 0.180 nan 8.210 nan 0.000 0.414 49 E N 1.653 121.843 120.200 -0.017 0.000 2.118 49 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 49 E C 2.246 178.791 176.600 -0.091 0.000 0.992 49 E CA 1.485 57.862 56.400 -0.038 0.000 0.804 49 E CB -0.216 29.460 29.700 -0.039 0.000 0.741 49 E HN 0.258 nan 8.360 nan 0.000 0.458 50 R N -1.410 118.968 120.500 -0.202 0.000 2.119 50 R HA -0.058 4.282 4.340 -0.000 0.000 0.222 50 R C 0.977 177.025 176.300 -0.420 0.000 1.088 50 R CA 1.266 57.125 56.100 -0.402 0.000 0.984 50 R CB -0.018 29.861 30.300 -0.702 0.000 0.884 50 R HN 0.357 nan 8.270 nan 0.000 0.447 51 Y N -1.187 119.121 120.300 0.014 0.000 2.527 51 Y HA 0.441 4.991 4.550 -0.000 0.000 0.247 51 Y C 0.335 176.244 175.900 0.015 0.000 1.138 51 Y CA -0.669 57.438 58.100 0.012 0.000 1.228 51 Y CB 1.056 39.522 38.460 0.010 0.000 1.252 51 Y HN 0.042 nan 8.280 nan 0.000 0.531 52 A N 1.437 124.331 122.820 0.125 0.000 2.282 52 A HA 0.725 5.045 4.320 -0.000 0.000 0.319 52 A C -0.450 177.173 177.584 0.064 0.000 1.121 52 A CA -0.480 51.611 52.037 0.091 0.000 0.836 52 A CB 0.787 19.832 19.000 0.075 0.000 1.146 52 A HN 0.356 nan 8.150 nan 0.000 0.494 53 Q N 0.552 120.387 119.800 0.057 0.000 2.379 53 Q HA 0.536 4.876 4.340 -0.000 0.000 0.278 53 Q C -1.153 174.869 176.000 0.037 0.000 1.068 53 Q CA -0.796 55.033 55.803 0.043 0.000 0.816 53 Q CB 1.419 30.183 28.738 0.044 0.000 1.387 53 Q HN 0.679 nan 8.270 nan 0.000 0.413 54 E N 1.184 121.400 120.200 0.026 0.000 2.436 54 E HA -0.085 4.264 4.350 -0.000 0.000 0.262 54 E C -0.448 176.160 176.600 0.014 0.000 1.063 54 E CA 0.613 57.025 56.400 0.019 0.000 0.944 54 E CB 0.263 29.969 29.700 0.010 0.000 0.950 54 E HN 0.686 nan 8.360 nan 0.000 0.444 55 D N 0.931 121.336 120.400 0.008 0.000 3.077 55 D HA -0.210 4.430 4.640 -0.000 0.000 0.217 55 D C -0.327 175.978 176.300 0.008 0.000 1.162 55 D CA 1.301 55.295 54.000 -0.010 0.000 0.943 55 D CB -0.672 40.104 40.800 -0.040 0.000 1.122 55 D HN 0.540 nan 8.370 nan 0.000 0.413 56 E N 0.487 120.712 120.200 0.042 0.000 2.220 56 E HA 0.275 4.625 4.350 -0.000 0.000 0.256 56 E C -0.896 175.747 176.600 0.071 0.000 0.881 56 E CA -0.356 56.088 56.400 0.073 0.000 0.766 56 E CB 1.012 30.755 29.700 0.072 0.000 1.187 56 E HN -0.176 nan 8.360 nan 0.000 0.419 57 T N 3.027 117.632 114.554 0.084 0.000 2.834 57 T HA 0.104 4.453 4.350 -0.000 0.000 0.298 57 T C 0.025 174.778 174.700 0.089 0.000 0.966 57 T CA -0.274 61.882 62.100 0.094 0.000 1.141 57 T CB 0.672 69.612 68.868 0.121 0.000 0.905 57 T HN 0.211 nan 8.240 nan 0.000 0.535 58 V N 5.189 125.161 119.914 0.096 0.000 2.488 58 V HA 0.219 4.339 4.120 -0.000 0.000 0.277 58 V C 0.274 176.433 176.094 0.108 0.000 1.046 58 V CA -0.432 61.923 62.300 0.091 0.000 0.986 58 V CB 1.234 33.114 31.823 0.095 0.000 0.989 58 V HN 0.632 nan 8.190 nan 0.000 0.475 59 V N 6.278 126.247 119.914 0.091 0.000 2.357 59 V HA 0.359 4.479 4.120 -0.000 0.000 0.284 59 V C -0.134 175.998 176.094 0.063 0.000 1.018 59 V CA -0.487 61.880 62.300 0.112 0.000 0.841 59 V CB 1.962 33.876 31.823 0.151 0.000 0.991 59 V HN 0.601 nan 8.190 nan 0.000 0.437 60 V N 8.482 128.416 119.914 0.032 0.000 2.311 60 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 60 V C -1.665 174.403 176.094 -0.042 0.000 1.022 60 V CA -1.453 60.837 62.300 -0.017 0.000 0.830 60 V CB 1.925 33.708 31.823 -0.067 0.000 1.012 60 V HN 0.767 nan 8.190 nan 0.000 0.452 61 P HA 0.241 nan 4.420 nan 0.000 0.228 61 P C 0.434 177.659 177.300 -0.126 0.000 1.748 61 P CA 0.666 63.723 63.100 -0.072 0.000 0.909 61 P CB 0.488 32.157 31.700 -0.051 0.000 1.882 62 G N 0.024 108.756 108.800 -0.113 0.000 2.725 62 G HA2 0.195 4.155 3.960 -0.000 0.000 0.098 62 G HA3 0.195 4.155 3.960 -0.000 0.000 0.098 62 G C -1.613 173.220 174.900 -0.112 0.000 1.188 62 G CA -0.405 44.646 45.100 -0.082 0.000 1.237 62 G HN 0.254 nan 8.290 nan 0.000 0.596 63 K N 0.007 120.353 120.400 -0.090 0.000 2.422 63 K HA 0.680 5.000 4.320 -0.000 0.000 0.251 63 K C -1.364 175.159 176.600 -0.130 0.000 0.933 63 K CA -0.581 55.620 56.287 -0.144 0.000 0.798 63 K CB 2.535 34.994 32.500 -0.069 0.000 1.238 63 K HN 0.288 nan 8.250 nan 0.000 0.428 64 V N 5.280 125.077 119.914 -0.195 0.000 2.394 64 V HA 0.391 4.511 4.120 -0.000 0.000 0.282 64 V C -0.112 176.001 176.094 0.031 0.000 1.031 64 V CA -0.763 61.498 62.300 -0.066 0.000 0.881 64 V CB 1.059 32.862 31.823 -0.032 0.000 0.982 64 V HN 0.655 nan 8.190 nan 0.000 0.451 65 L N 3.097 124.345 121.223 0.041 0.000 2.334 65 L HA 0.604 4.944 4.340 -0.000 0.000 0.270 65 L C 1.422 178.327 176.870 0.059 0.000 1.018 65 L CA -0.562 54.308 54.840 0.050 0.000 0.811 65 L CB 1.479 43.557 42.059 0.032 0.000 1.271 65 L HN 0.731 nan 8.230 nan 0.000 0.443 66 G N 0.252 109.084 108.800 0.054 0.000 3.210 66 G HA2 0.019 3.979 3.960 -0.000 0.000 0.220 66 G HA3 0.019 3.979 3.960 -0.000 0.000 0.220 66 G C 0.397 175.316 174.900 0.032 0.000 1.200 66 G CA -0.074 45.054 45.100 0.047 0.000 0.834 66 G HN 0.449 nan 8.290 nan 0.000 0.524 67 S N 0.026 115.742 115.700 0.028 0.000 2.565 67 S HA 0.612 5.082 4.470 -0.000 0.000 0.276 67 S C 0.820 175.429 174.600 0.016 0.000 1.326 67 S CA 0.573 58.784 58.200 0.019 0.000 1.045 67 S CB 1.071 64.281 63.200 0.017 0.000 0.918 67 S HN 1.266 nan 8.310 nan 0.000 0.505 68 G N 1.234 110.040 108.800 0.010 0.000 2.660 68 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.247 68 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.247 68 G C -1.221 173.681 174.900 0.004 0.000 1.328 68 G CA -0.589 44.513 45.100 0.003 0.000 0.884 68 G HN 0.909 nan 8.290 nan 0.000 0.531 69 V N 0.252 120.165 119.914 -0.002 0.000 2.540 69 V HA 0.712 4.832 4.120 -0.000 0.000 0.302 69 V C -0.131 175.961 176.094 -0.003 0.000 1.035 69 V CA -0.583 61.716 62.300 -0.002 0.000 0.873 69 V CB 1.504 33.324 31.823 -0.005 0.000 0.992 69 V HN 1.158 nan 8.190 nan 0.000 0.428 70 L N 4.292 125.516 121.223 0.003 0.000 2.325 70 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 70 L C 0.500 177.371 176.870 0.003 0.000 1.004 70 L CA 0.692 55.535 54.840 0.005 0.000 0.823 70 L CB 1.755 43.825 42.059 0.017 0.000 1.236 70 L HN 0.733 nan 8.230 nan 0.000 0.415 71 Q N 2.527 122.327 119.800 -0.001 0.000 2.471 71 Q HA 0.227 4.567 4.340 -0.000 0.000 0.241 71 Q C -0.183 175.818 176.000 0.002 0.000 0.886 71 Q CA -0.103 55.700 55.803 -0.001 0.000 0.953 71 Q CB 0.514 29.250 28.738 -0.005 0.000 1.108 71 Q HN 0.555 nan 8.270 nan 0.000 0.575 72 K N 2.387 122.789 120.400 0.003 0.000 2.524 72 K HA -0.076 4.244 4.320 -0.000 0.000 0.279 72 K C -0.315 176.292 176.600 0.011 0.000 0.993 72 K CA 0.269 56.561 56.287 0.008 0.000 1.030 72 K CB 0.224 32.731 32.500 0.012 0.000 0.891 72 K HN 0.001 nan 8.250 nan 0.000 0.488 73 D N 3.578 123.984 120.400 0.010 0.000 2.608 73 D HA 0.085 4.725 4.640 -0.000 0.000 0.224 73 D C -0.567 175.743 176.300 0.016 0.000 1.123 73 D CA -0.473 53.533 54.000 0.009 0.000 1.030 73 D CB -0.103 40.700 40.800 0.005 0.000 1.093 73 D HN 0.254 nan 8.370 nan 0.000 0.497 74 V N -0.263 119.665 119.914 0.024 0.000 2.881 74 V HA 0.673 4.793 4.120 -0.000 0.000 0.316 74 V C 0.368 176.487 176.094 0.042 0.000 1.070 74 V CA -0.830 61.491 62.300 0.036 0.000 0.976 74 V CB 1.802 33.653 31.823 0.047 0.000 1.038 74 V HN 0.150 nan 8.190 nan 0.000 0.446 75 T N 2.634 117.221 114.554 0.054 0.000 2.743 75 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 75 T C -0.299 174.462 174.700 0.103 0.000 0.972 75 T CA -0.171 61.968 62.100 0.065 0.000 0.967 75 T CB 0.962 69.868 68.868 0.062 0.000 0.926 75 T HN 0.665 nan 8.240 nan 0.000 0.459 76 V N 3.170 123.165 119.914 0.135 0.000 2.394 76 V HA 0.743 4.863 4.120 -0.000 0.000 0.282 76 V C 0.274 176.551 176.094 0.305 0.000 1.031 76 V CA -0.941 61.484 62.300 0.209 0.000 0.881 76 V CB 1.228 33.209 31.823 0.263 0.000 0.982 76 V HN 1.005 nan 8.190 nan 0.000 0.451 77 A N 4.093 127.061 122.820 0.246 0.000 2.318 77 A HA 0.990 5.310 4.320 -0.000 0.000 0.324 77 A C -0.067 177.582 177.584 0.107 0.000 1.170 77 A CA -0.001 52.186 52.037 0.249 0.000 0.810 77 A CB 1.391 20.512 19.000 0.202 0.000 1.198 77 A HN 1.422 nan 8.150 nan 0.000 0.484 78 A N 1.397 124.201 122.820 -0.028 0.000 2.567 78 A HA 0.646 4.966 4.320 -0.000 0.000 0.289 78 A C 0.494 177.921 177.584 -0.261 0.000 1.177 78 A CA -0.003 51.842 52.037 -0.320 0.000 0.694 78 A CB 0.047 18.550 19.000 -0.829 0.000 1.292 78 A HN 1.101 nan 8.150 nan 0.000 0.425 79 V N 0.103 119.871 119.914 -0.244 0.000 2.548 79 V HA 0.111 4.231 4.120 -0.000 0.000 0.249 79 V C 0.532 176.543 176.094 -0.138 0.000 1.055 79 V CA 2.434 64.648 62.300 -0.143 0.000 1.065 79 V CB -0.587 31.170 31.823 -0.110 0.000 0.681 79 V HN 0.895 nan 8.190 nan 0.000 0.462 80 D N -2.457 117.770 120.400 -0.288 0.000 2.685 80 D HA 0.378 5.018 4.640 -0.000 0.000 0.236 80 D C -1.738 174.329 176.300 -0.389 0.000 1.233 80 D CA -0.556 53.339 54.000 -0.175 0.000 0.760 80 D CB 1.389 42.173 40.800 -0.025 0.000 1.410 80 D HN -0.070 nan 8.370 nan 0.000 0.439 81 F N 0.640 120.599 119.950 0.015 0.000 2.546 81 F HA 0.520 5.047 4.527 -0.000 0.000 0.320 81 F C 0.972 176.781 175.800 0.014 0.000 1.076 81 F CA -0.914 57.096 58.000 0.016 0.000 0.928 81 F CB 1.822 40.831 39.000 0.014 0.000 1.189 81 F HN 0.201 nan 8.300 nan 0.000 0.465 82 S N 0.304 116.117 115.700 0.189 0.000 2.603 82 S HA 0.381 4.851 4.470 -0.000 0.000 0.268 82 S C 1.278 175.947 174.600 0.115 0.000 1.317 82 S CA -0.187 58.081 58.200 0.115 0.000 1.012 82 S CB 1.163 64.409 63.200 0.077 0.000 0.926 82 S HN 0.953 nan 8.310 nan 0.000 0.539 83 G N 1.153 109.996 108.800 0.073 0.000 2.513 83 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.219 83 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.219 83 G C 1.256 176.180 174.900 0.040 0.000 1.160 83 G CA 1.484 46.614 45.100 0.049 0.000 0.767 83 G HN 0.764 nan 8.290 nan 0.000 0.571 84 T N 1.531 116.110 114.554 0.042 0.000 2.737 84 T HA 0.077 4.427 4.350 -0.000 0.000 0.265 84 T C 2.841 177.568 174.700 0.044 0.000 1.038 84 T CA 1.564 63.685 62.100 0.034 0.000 1.144 84 T CB -0.491 68.396 68.868 0.031 0.000 0.866 84 T HN 0.415 nan 8.240 nan 0.000 0.434 85 A N 1.647 124.513 122.820 0.077 0.000 1.869 85 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 85 A C 2.176 179.807 177.584 0.079 0.000 1.203 85 A CA 2.312 54.415 52.037 0.110 0.000 0.638 85 A CB -0.921 18.193 19.000 0.190 0.000 0.831 85 A HN 0.629 nan 8.150 nan 0.000 0.450 86 E N -1.348 118.884 120.200 0.053 0.000 2.209 86 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 86 E C 1.900 178.445 176.600 -0.092 0.000 0.993 86 E CA 1.582 57.908 56.400 -0.123 0.000 0.819 86 E CB -0.132 29.468 29.700 -0.167 0.000 0.745 86 E HN 0.602 nan 8.360 nan 0.000 0.477 87 T N 0.320 114.854 114.554 -0.034 0.000 2.809 87 T HA -0.049 4.301 4.350 -0.000 0.000 0.260 87 T C 1.619 176.306 174.700 -0.021 0.000 1.039 87 T CA 1.035 63.117 62.100 -0.029 0.000 1.141 87 T CB -0.002 68.859 68.868 -0.011 0.000 0.869 87 T HN 0.138 nan 8.240 nan 0.000 0.437 88 K N 0.666 121.064 120.400 -0.004 0.000 2.057 88 K HA 0.033 4.353 4.320 -0.000 0.000 0.207 88 K C 2.199 178.798 176.600 -0.003 0.000 1.049 88 K CA 1.095 57.383 56.287 0.002 0.000 0.931 88 K CB -0.295 32.214 32.500 0.016 0.000 0.714 88 K HN 0.334 nan 8.250 nan 0.000 0.440 89 I N 1.477 122.044 120.570 -0.006 0.000 2.202 89 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 89 I C 1.509 177.606 176.117 -0.033 0.000 1.091 89 I CA 1.164 62.458 61.300 -0.010 0.000 1.368 89 I CB -0.233 37.763 38.000 -0.006 0.000 1.058 89 I HN 0.095 nan 8.210 nan 0.000 0.410 90 D N 0.530 120.894 120.400 -0.061 0.000 2.351 90 D HA -0.157 4.483 4.640 -0.000 0.000 0.216 90 D C 2.152 178.430 176.300 -0.035 0.000 0.968 90 D CA 0.853 54.817 54.000 -0.059 0.000 0.899 90 D CB -0.084 40.669 40.800 -0.078 0.000 0.907 90 D HN 0.494 nan 8.370 nan 0.000 0.514 91 Q N -0.277 119.508 119.800 -0.025 0.000 2.187 91 Q HA -0.042 4.298 4.340 -0.000 0.000 0.199 91 Q C 2.100 178.093 176.000 -0.012 0.000 0.957 91 Q CA 1.010 56.803 55.803 -0.017 0.000 0.857 91 Q CB 0.419 29.150 28.738 -0.012 0.000 0.929 91 Q HN 0.332 nan 8.270 nan 0.000 0.453 92 V N -5.204 114.704 119.914 -0.010 0.000 3.604 92 V HA 0.503 4.623 4.120 -0.000 0.000 0.277 92 V C 0.618 176.710 176.094 -0.004 0.000 1.399 92 V CA 0.496 62.793 62.300 -0.005 0.000 1.034 92 V CB 0.707 32.530 31.823 -0.001 0.000 0.824 92 V HN 0.220 nan 8.190 nan 0.000 0.439 93 G N -0.057 108.738 108.800 -0.007 0.000 2.894 93 G HA2 0.578 4.538 3.960 -0.000 0.000 0.164 93 G HA3 0.578 4.538 3.960 -0.000 0.000 0.164 93 G C -1.496 173.394 174.900 -0.017 0.000 1.180 93 G CA -0.022 45.075 45.100 -0.004 0.000 0.997 93 G HN 0.289 nan 8.290 nan 0.000 0.572 94 E N -0.622 119.568 120.200 -0.016 0.000 2.290 94 E HA 0.581 4.931 4.350 -0.000 0.000 0.274 94 E C -0.983 175.580 176.600 -0.062 0.000 0.889 94 E CA -0.888 55.488 56.400 -0.041 0.000 0.760 94 E CB 2.086 31.772 29.700 -0.022 0.000 1.206 94 E HN 0.715 nan 8.360 nan 0.000 0.419 95 A N 3.524 126.240 122.820 -0.173 0.000 2.252 95 A HA 0.601 4.921 4.320 -0.000 0.000 0.309 95 A C -0.869 176.533 177.584 -0.302 0.000 1.285 95 A CA -0.427 51.380 52.037 -0.383 0.000 0.900 95 A CB 0.798 19.310 19.000 -0.813 0.000 1.157 95 A HN 0.327 nan 8.150 nan 0.000 0.536 96 V N 2.205 122.096 119.914 -0.039 0.000 2.864 96 V HA 0.575 4.695 4.120 -0.000 0.000 0.314 96 V C 0.545 176.805 176.094 0.277 0.000 1.073 96 V CA -0.366 61.979 62.300 0.075 0.000 0.956 96 V CB 2.363 34.235 31.823 0.083 0.000 1.023 96 V HN 1.078 nan 8.190 nan 0.000 0.435 97 S N 3.115 118.923 115.700 0.180 0.000 2.562 97 S HA 0.314 4.784 4.470 -0.000 0.000 0.275 97 S C 0.795 175.436 174.600 0.068 0.000 1.281 97 S CA -0.433 57.875 58.200 0.179 0.000 1.045 97 S CB 1.082 64.344 63.200 0.104 0.000 0.962 97 S HN 0.511 nan 8.310 nan 0.000 0.503 98 L N 2.178 123.413 121.223 0.020 0.000 2.263 98 L HA -0.082 4.258 4.340 -0.000 0.000 0.216 98 L C 2.264 179.027 176.870 -0.178 0.000 1.111 98 L CA 1.788 56.576 54.840 -0.087 0.000 0.773 98 L CB -1.040 40.955 42.059 -0.107 0.000 0.906 98 L HN 0.808 nan 8.230 nan 0.000 0.439 99 E N -1.304 118.831 120.200 -0.108 0.000 2.107 99 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 99 E C 2.213 178.746 176.600 -0.112 0.000 0.982 99 E CA 0.921 57.247 56.400 -0.124 0.000 0.809 99 E CB -0.098 29.560 29.700 -0.070 0.000 0.756 99 E HN 0.570 nan 8.360 nan 0.000 0.459 100 Q N -0.073 119.690 119.800 -0.061 0.000 2.083 100 Q HA 0.001 4.341 4.340 -0.000 0.000 0.198 100 Q C 2.287 178.262 176.000 -0.041 0.000 0.969 100 Q CA 1.100 56.882 55.803 -0.035 0.000 0.838 100 Q CB -0.188 28.550 28.738 -0.000 0.000 0.900 100 Q HN 0.283 nan 8.270 nan 0.000 0.436 101 A N 1.513 124.308 122.820 -0.042 0.000 1.892 101 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 101 A C 2.070 179.600 177.584 -0.090 0.000 1.188 101 A CA 1.532 53.569 52.037 0.002 0.000 0.631 101 A CB -0.914 18.111 19.000 0.042 0.000 0.822 101 A HN 0.350 nan 8.150 nan 0.000 0.447 102 I N -0.833 119.498 120.570 -0.398 0.000 2.423 102 I HA -0.252 3.918 4.170 -0.000 0.000 0.254 102 I C 2.526 178.547 176.117 -0.160 0.000 1.151 102 I CA 1.816 62.806 61.300 -0.516 0.000 1.421 102 I CB -0.311 37.316 38.000 -0.622 0.000 1.079 102 I HN 0.576 nan 8.210 nan 0.000 0.431 103 E N 1.023 121.167 120.200 -0.094 0.000 2.102 103 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 103 E C 1.627 178.239 176.600 0.021 0.000 0.971 103 E CA 0.592 56.974 56.400 -0.030 0.000 0.821 103 E CB 0.215 29.895 29.700 -0.033 0.000 0.777 103 E HN 0.447 nan 8.360 nan 0.000 0.460 104 N N 1.009 119.733 118.700 0.039 0.000 2.494 104 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 104 N C 0.151 175.725 175.510 0.106 0.000 1.076 104 N CA 0.581 53.669 53.050 0.063 0.000 0.908 104 N CB 0.220 38.743 38.487 0.061 0.000 0.967 104 N HN 0.062 nan 8.380 nan 0.000 0.449 105 N N -0.100 118.696 118.700 0.160 0.000 2.732 105 N HA 0.128 4.868 4.740 -0.000 0.000 0.230 105 N C -2.415 173.324 175.510 0.381 0.000 1.487 105 N CA -1.164 52.027 53.050 0.235 0.000 0.765 105 N CB 0.811 39.454 38.487 0.261 0.000 1.384 105 N HN -0.152 nan 8.380 nan 0.000 0.530 106 P HA -0.034 nan 4.420 nan 0.000 0.228 106 P C 0.226 177.756 177.300 0.382 0.000 1.151 106 P CA 0.932 64.244 63.100 0.353 0.000 0.770 106 P CB 0.581 32.375 31.700 0.156 0.000 0.786 107 E N -0.354 119.979 120.200 0.223 0.000 2.442 107 E HA 0.220 4.570 4.350 -0.000 0.000 0.195 107 E C 1.266 177.825 176.600 -0.068 0.000 1.030 107 E CA 0.442 56.889 56.400 0.078 0.000 0.869 107 E CB -0.954 28.772 29.700 0.043 0.000 0.857 107 E HN 0.183 nan 8.360 nan 0.000 0.505 108 G N 1.717 110.471 108.800 -0.076 0.000 2.370 108 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.293 108 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.293 108 G C 0.027 174.733 174.900 -0.323 0.000 0.992 108 G CA 0.550 45.342 45.100 -0.514 0.000 1.247 108 G HN 0.305 nan 8.290 nan 0.000 0.505 109 S N 0.323 115.942 115.700 -0.135 0.000 2.578 109 S HA 0.694 5.164 4.470 -0.000 0.000 0.301 109 S C 0.411 174.980 174.600 -0.052 0.000 1.091 109 S CA -0.364 57.747 58.200 -0.148 0.000 1.032 109 S CB 1.433 64.582 63.200 -0.084 0.000 1.064 109 S HN 0.941 nan 8.310 nan 0.000 0.508 110 H N -1.441 117.594 119.070 -0.059 0.000 2.677 110 H HA -0.119 4.437 4.556 0.000 0.000 0.321 110 H C -0.534 174.772 175.328 -0.036 0.000 1.171 110 H CA 0.849 56.876 56.048 -0.035 0.000 1.139 110 H CB -1.727 28.028 29.762 -0.012 0.000 1.515 110 H HN 0.681 nan 8.280 nan 0.000 0.423 111 V N 0.787 120.685 119.914 -0.026 0.000 2.735 111 V HA 0.661 4.781 4.120 -0.000 0.000 0.310 111 V C -0.294 175.772 176.094 -0.047 0.000 1.061 111 V CA -0.997 61.281 62.300 -0.036 0.000 0.913 111 V CB 2.599 34.342 31.823 -0.132 0.000 1.005 111 V HN 0.412 nan 8.190 nan 0.000 0.428 112 R N 4.627 125.123 120.500 -0.008 0.000 2.393 112 R HA 0.692 5.032 4.340 -0.000 0.000 0.315 112 R C -1.688 174.612 176.300 -0.001 0.000 0.952 112 R CA -0.339 55.757 56.100 -0.006 0.000 0.842 112 R CB 1.777 32.092 30.300 0.025 0.000 1.163 112 R HN 0.616 nan 8.270 nan 0.000 0.450 113 V N 6.378 126.278 119.914 -0.022 0.000 2.461 113 V HA 0.363 4.483 4.120 -0.000 0.000 0.275 113 V C 0.015 176.108 176.094 -0.000 0.000 1.047 113 V CA -0.315 61.978 62.300 -0.011 0.000 0.955 113 V CB 1.141 32.947 31.823 -0.030 0.000 0.988 113 V HN 0.623 nan 8.190 nan 0.000 0.471 114 I N 6.282 126.864 120.570 0.020 0.000 2.466 114 I HA 0.609 4.779 4.170 -0.000 0.000 0.289 114 I C 0.035 176.169 176.117 0.028 0.000 1.026 114 I CA -0.425 60.896 61.300 0.035 0.000 1.078 114 I CB 1.912 39.957 38.000 0.074 0.000 1.249 114 I HN 0.796 nan 8.210 nan 0.000 0.429 115 R N 0.000 120.515 120.500 0.025 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.114 56.100 0.023 0.000 0.921 115 R CB 0.000 30.307 30.300 0.011 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535