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 1vq5_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 0.000 174.603 174.600 0.006 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 K N 0.950 121.357 120.400 0.012 0.000 2.380 2 K HA 0.306 4.626 4.320 -0.000 0.000 0.267 2 K C 1.033 177.638 176.600 0.009 0.000 0.990 2 K CA 0.042 56.337 56.287 0.013 0.000 0.946 2 K CB 0.608 33.125 32.500 0.027 0.000 0.937 2 K HN 0.379 nan 8.250 nan 0.000 0.491 3 T N 0.484 115.042 114.554 0.006 0.000 3.033 3 T HA -0.051 4.299 4.350 -0.000 0.000 0.248 3 T C 0.596 175.300 174.700 0.006 0.000 1.040 3 T CA 0.146 62.249 62.100 0.004 0.000 1.133 3 T CB -0.016 68.853 68.868 0.001 0.000 0.895 3 T HN 0.445 nan 8.240 nan 0.000 0.465 4 N N 2.417 121.122 118.700 0.010 0.000 2.434 4 N HA 0.047 4.787 4.740 -0.000 0.000 0.268 4 N C -2.120 173.396 175.510 0.010 0.000 1.256 4 N CA -1.422 51.635 53.050 0.011 0.000 0.914 4 N CB 1.553 40.050 38.487 0.016 0.000 1.088 4 N HN 0.072 nan 8.380 nan 0.000 0.478 5 P HA -0.055 nan 4.420 nan 0.000 0.218 5 P C 0.958 178.259 177.300 0.003 0.000 1.149 5 P CA 1.178 64.280 63.100 0.004 0.000 0.817 5 P CB 0.380 32.081 31.700 0.002 0.000 0.785 6 R N -0.752 119.750 120.500 0.004 0.000 2.055 6 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 6 R C 2.225 178.525 176.300 0.000 0.000 1.143 6 R CA 1.017 57.117 56.100 0.001 0.000 0.945 6 R CB -1.632 28.671 30.300 0.004 0.000 0.841 6 R HN 0.142 nan 8.270 nan 0.000 0.429 7 L N 1.271 122.499 121.223 0.008 0.000 2.081 7 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 7 L C 2.448 179.323 176.870 0.008 0.000 1.080 7 L CA 1.906 56.753 54.840 0.012 0.000 0.754 7 L CB -0.604 41.475 42.059 0.033 0.000 0.893 7 L HN 0.126 nan 8.230 nan 0.000 0.433 8 S N -1.404 114.301 115.700 0.009 0.000 2.343 8 S HA -0.211 4.259 4.470 -0.000 0.000 0.219 8 S C 2.113 176.711 174.600 -0.003 0.000 1.033 8 S CA 1.737 59.941 58.200 0.006 0.000 1.014 8 S CB -0.516 62.688 63.200 0.006 0.000 0.915 8 S HN 0.672 nan 8.310 nan 0.000 0.435 9 S N 1.799 117.495 115.700 -0.007 0.000 2.370 9 S HA -0.097 4.372 4.470 -0.000 0.000 0.226 9 S C 1.731 176.315 174.600 -0.026 0.000 1.033 9 S CA 1.343 59.534 58.200 -0.015 0.000 1.011 9 S CB -0.762 62.429 63.200 -0.015 0.000 0.852 9 S HN 0.501 nan 8.310 nan 0.000 0.457 10 L N 2.402 123.608 121.223 -0.029 0.000 1.956 10 L HA -0.115 4.225 4.340 -0.000 0.000 0.216 10 L C 1.960 178.801 176.870 -0.049 0.000 1.073 10 L CA 1.734 56.546 54.840 -0.047 0.000 0.762 10 L CB -0.997 41.036 42.059 -0.043 0.000 0.889 10 L HN 0.302 nan 8.230 nan 0.000 0.433 11 I N -0.168 120.384 120.570 -0.029 0.000 2.185 11 I HA -0.399 3.771 4.170 -0.000 0.000 0.246 11 I C 2.573 178.680 176.117 -0.016 0.000 1.088 11 I CA 1.564 62.853 61.300 -0.019 0.000 1.347 11 I CB -0.720 37.278 38.000 -0.002 0.000 1.041 11 I HN 0.488 nan 8.210 nan 0.000 0.415 12 A N 0.196 123.007 122.820 -0.016 0.000 1.930 12 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 12 A C 1.942 179.512 177.584 -0.024 0.000 1.175 12 A CA 1.920 53.949 52.037 -0.013 0.000 0.627 12 A CB -0.476 18.517 19.000 -0.011 0.000 0.815 12 A HN 0.371 nan 8.150 nan 0.000 0.443 13 D N 0.031 120.405 120.400 -0.044 0.000 2.144 13 D HA -0.077 4.563 4.640 -0.000 0.000 0.200 13 D C 1.914 178.159 176.300 -0.093 0.000 0.978 13 D CA 0.815 54.774 54.000 -0.068 0.000 0.833 13 D CB -0.338 40.408 40.800 -0.089 0.000 0.961 13 D HN 0.423 nan 8.370 nan 0.000 0.470 14 L N 0.642 121.808 121.223 -0.097 0.000 2.127 14 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 14 L C 2.359 179.240 176.870 0.018 0.000 1.089 14 L CA 1.191 55.977 54.840 -0.090 0.000 0.757 14 L CB -0.109 41.926 42.059 -0.040 0.000 0.899 14 L HN -0.023 nan 8.230 nan 0.000 0.434 15 K N -1.062 119.348 120.400 0.016 0.000 2.031 15 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 15 K C 2.379 179.003 176.600 0.040 0.000 1.049 15 K CA 1.424 57.735 56.287 0.040 0.000 0.939 15 K CB -0.249 32.265 32.500 0.024 0.000 0.717 15 K HN 0.084 nan 8.250 nan 0.000 0.438 16 S N 0.765 116.473 115.700 0.014 0.000 2.370 16 S HA -0.199 4.271 4.470 -0.000 0.000 0.226 16 S C 2.059 176.680 174.600 0.034 0.000 1.033 16 S CA 1.440 59.648 58.200 0.015 0.000 1.011 16 S CB -0.231 62.966 63.200 -0.005 0.000 0.852 16 S HN 0.390 nan 8.310 nan 0.000 0.457 17 A N 0.969 123.805 122.820 0.027 0.000 1.933 17 A HA 0.221 4.541 4.320 -0.000 0.000 0.218 17 A C 2.402 180.115 177.584 0.215 0.000 1.175 17 A CA 1.788 53.872 52.037 0.079 0.000 0.628 17 A CB -1.186 17.772 19.000 -0.069 0.000 0.814 17 A HN 0.735 nan 8.150 nan 0.000 0.444 18 A N -0.332 122.617 122.820 0.215 0.000 1.968 18 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 18 A C 2.236 179.884 177.584 0.107 0.000 1.169 18 A CA 1.356 53.513 52.037 0.200 0.000 0.638 18 A CB -0.311 18.793 19.000 0.174 0.000 0.812 18 A HN 0.558 nan 8.150 nan 0.000 0.446 19 R N -0.680 119.869 120.500 0.080 0.000 2.080 19 R HA 0.046 4.386 4.340 -0.000 0.000 0.222 19 R C 2.458 178.787 176.300 0.048 0.000 1.107 19 R CA 1.316 57.447 56.100 0.051 0.000 0.980 19 R CB -0.285 30.038 30.300 0.038 0.000 0.879 19 R HN 0.442 nan 8.270 nan 0.000 0.439 20 S N 0.611 116.344 115.700 0.054 0.000 2.329 20 S HA -0.012 4.458 4.470 -0.000 0.000 0.215 20 S C 1.121 175.755 174.600 0.055 0.000 1.031 20 S CA 0.696 58.924 58.200 0.047 0.000 0.985 20 S CB -0.028 63.198 63.200 0.043 0.000 0.917 20 S HN 0.177 nan 8.310 nan 0.000 0.441 21 S N 0.242 115.992 115.700 0.084 0.000 2.634 21 S HA 0.354 4.824 4.470 -0.000 0.000 0.254 21 S C 1.283 175.917 174.600 0.057 0.000 1.299 21 S CA 0.062 58.313 58.200 0.086 0.000 0.974 21 S CB 0.151 63.439 63.200 0.148 0.000 1.001 21 S HN 0.548 nan 8.310 nan 0.000 0.584 22 G N -0.629 108.191 108.800 0.034 0.000 3.502 22 G HA2 0.464 4.423 3.960 -0.000 0.000 0.267 22 G HA3 0.464 4.423 3.960 -0.000 0.000 0.267 22 G C 0.438 175.322 174.900 -0.027 0.000 1.090 22 G CA -0.082 45.021 45.100 0.004 0.000 0.795 22 G HN 0.745 nan 8.290 nan 0.000 0.535 23 G N -1.267 107.513 108.800 -0.033 0.000 2.616 23 G HA2 0.484 4.444 3.960 -0.000 0.000 0.268 23 G HA3 0.484 4.444 3.960 -0.000 0.000 0.268 23 G C 0.669 175.505 174.900 -0.106 0.000 1.213 23 G CA 0.353 45.374 45.100 -0.132 0.000 0.926 23 G HN 0.548 nan 8.290 nan 0.000 0.523 24 A N -1.441 121.276 122.820 -0.171 0.000 2.425 24 A HA 0.322 4.642 4.320 -0.000 0.000 0.201 24 A C 2.025 179.534 177.584 -0.125 0.000 1.431 24 A CA 1.096 53.069 52.037 -0.107 0.000 1.066 24 A CB -0.103 18.841 19.000 -0.093 0.000 1.318 24 A HN 1.179 nan 8.150 nan 0.000 0.534 25 V N -3.375 116.378 119.914 -0.269 0.000 2.379 25 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 25 V C 2.111 178.187 176.094 -0.031 0.000 1.044 25 V CA 1.489 63.635 62.300 -0.257 0.000 1.036 25 V CB -1.635 29.882 31.823 -0.511 0.000 0.664 25 V HN 0.660 nan 8.190 nan 0.000 0.453 26 W N 1.591 122.882 121.300 -0.014 0.000 2.335 26 W HA -0.006 4.654 4.660 -0.000 0.000 0.311 26 W C 2.663 179.172 176.519 -0.018 0.000 1.213 26 W CA 0.610 57.947 57.345 -0.014 0.000 1.274 26 W CB -0.638 28.817 29.460 -0.008 0.000 1.148 26 W HN 0.374 nan 8.180 nan 0.000 0.498 27 G N -0.567 108.361 108.800 0.214 0.000 2.484 27 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.218 27 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.218 27 G C 0.834 175.776 174.900 0.070 0.000 1.130 27 G CA 1.310 46.478 45.100 0.114 0.000 0.784 27 G HN 0.240 nan 8.290 nan 0.000 0.543 28 D N -0.120 120.313 120.400 0.055 0.000 2.091 28 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 28 D C 2.606 178.926 176.300 0.033 0.000 0.980 28 D CA 0.848 54.861 54.000 0.022 0.000 0.831 28 D CB -0.004 40.789 40.800 -0.012 0.000 0.987 28 D HN 0.070 nan 8.370 nan 0.000 0.460 29 V N 0.797 120.753 119.914 0.071 0.000 2.407 29 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 29 V C 2.490 178.597 176.094 0.023 0.000 1.055 29 V CA 1.682 64.017 62.300 0.058 0.000 1.049 29 V CB -0.855 31.054 31.823 0.144 0.000 0.662 29 V HN 0.342 nan 8.190 nan 0.000 0.455 30 A N -0.437 122.415 122.820 0.054 0.000 1.940 30 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 30 A C 2.186 179.776 177.584 0.010 0.000 1.176 30 A CA 2.078 54.131 52.037 0.026 0.000 0.631 30 A CB -0.454 18.574 19.000 0.046 0.000 0.814 30 A HN 0.613 nan 8.150 nan 0.000 0.446 31 E N -1.123 119.087 120.200 0.016 0.000 2.072 31 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 31 E C 2.300 178.905 176.600 0.008 0.000 0.985 31 E CA 1.225 57.634 56.400 0.014 0.000 0.801 31 E CB -0.082 29.627 29.700 0.015 0.000 0.750 31 E HN 0.442 nan 8.360 nan 0.000 0.452 32 R N 1.035 121.526 120.500 -0.015 0.000 2.115 32 R HA -0.048 4.292 4.340 -0.000 0.000 0.230 32 R C 1.863 178.094 176.300 -0.115 0.000 1.111 32 R CA 1.150 57.229 56.100 -0.034 0.000 0.976 32 R CB -0.508 29.759 30.300 -0.055 0.000 0.870 32 R HN 0.198 nan 8.270 nan 0.000 0.445 33 L N -0.101 121.015 121.223 -0.179 0.000 2.217 33 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 33 L C 2.001 178.918 176.870 0.078 0.000 1.107 33 L CA 1.296 55.964 54.840 -0.288 0.000 0.783 33 L CB -0.357 41.594 42.059 -0.179 0.000 0.919 33 L HN 0.275 nan 8.230 nan 0.000 0.442 34 E N 0.020 120.262 120.200 0.069 0.000 2.274 34 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 34 E C 0.573 177.249 176.600 0.128 0.000 0.996 34 E CA 0.422 56.876 56.400 0.091 0.000 0.840 34 E CB 0.313 30.042 29.700 0.048 0.000 0.772 34 E HN 0.352 nan 8.360 nan 0.000 0.491 35 K N 1.075 121.576 120.400 0.168 0.000 2.180 35 K HA 0.139 4.459 4.320 -0.000 0.000 0.251 35 K C -2.509 174.172 176.600 0.134 0.000 1.014 35 K CA -1.834 54.538 56.287 0.142 0.000 0.913 35 K CB 0.186 32.764 32.500 0.130 0.000 1.008 35 K HN -0.189 nan 8.250 nan 0.000 0.490 36 P HA -0.051 nan 4.420 nan 0.000 0.263 36 P C -0.045 177.052 177.300 -0.339 0.000 1.175 36 P CA 0.462 63.495 63.100 -0.112 0.000 0.761 36 P CB 0.442 32.106 31.700 -0.059 0.000 0.794 37 R N 3.066 123.267 120.500 -0.498 0.000 2.154 37 R HA -0.244 4.096 4.340 -0.000 0.000 0.248 37 R C 2.210 178.303 176.300 -0.345 0.000 1.155 37 R CA 1.828 57.506 56.100 -0.702 0.000 0.979 37 R CB -0.415 29.674 30.300 -0.352 0.000 0.869 37 R HN 0.578 nan 8.270 nan 0.000 0.452 38 R N 0.298 120.691 120.500 -0.177 0.000 2.193 38 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 38 R C 1.907 178.190 176.300 -0.029 0.000 1.110 38 R CA 1.792 57.846 56.100 -0.076 0.000 0.988 38 R CB -0.704 29.566 30.300 -0.050 0.000 0.871 38 R HN 0.238 nan 8.270 nan 0.000 0.458 39 T N -2.208 112.337 114.554 -0.015 0.000 3.014 39 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 39 T C 0.738 175.528 174.700 0.151 0.000 1.078 39 T CA 0.002 62.140 62.100 0.063 0.000 1.135 39 T CB -0.539 68.376 68.868 0.079 0.000 0.895 39 T HN 0.364 nan 8.240 nan 0.000 0.480 40 H N 1.645 120.711 119.070 -0.007 0.000 2.998 40 H HA 0.374 4.930 4.556 -0.000 0.000 0.353 40 H C 0.726 176.047 175.328 -0.013 0.000 1.099 40 H CA -0.375 55.667 56.048 -0.010 0.000 1.393 40 H CB 0.341 30.094 29.762 -0.014 0.000 1.343 40 H HN 0.504 nan 8.280 nan 0.000 0.609 41 A N 2.396 125.269 122.820 0.089 0.000 2.425 41 A HA 0.151 4.471 4.320 -0.000 0.000 0.249 41 A C -0.047 177.551 177.584 0.024 0.000 1.084 41 A CA -0.336 51.723 52.037 0.035 0.000 0.781 41 A CB 0.204 19.204 19.000 -0.000 0.000 1.019 41 A HN 0.823 nan 8.150 nan 0.000 0.490 42 E N 1.676 121.887 120.200 0.018 0.000 2.580 42 E HA 0.409 4.759 4.350 -0.000 0.000 0.248 42 E C -1.306 175.300 176.600 0.010 0.000 1.018 42 E CA -0.344 56.061 56.400 0.009 0.000 0.775 42 E CB 1.555 31.263 29.700 0.015 0.000 1.378 42 E HN 0.440 nan 8.360 nan 0.000 0.401 43 V N 1.399 121.315 119.914 0.003 0.000 2.769 43 V HA 0.433 4.553 4.120 -0.000 0.000 0.312 43 V C 0.278 176.384 176.094 0.021 0.000 1.058 43 V CA -1.104 61.207 62.300 0.018 0.000 0.952 43 V CB 1.782 33.621 31.823 0.027 0.000 1.019 43 V HN 0.506 nan 8.190 nan 0.000 0.445 44 N N 1.130 119.847 118.700 0.028 0.000 2.477 44 N HA 0.507 5.247 4.740 -0.000 0.000 0.284 44 N C 1.013 176.543 175.510 0.033 0.000 1.182 44 N CA -0.684 52.384 53.050 0.029 0.000 0.949 44 N CB 2.198 40.699 38.487 0.023 0.000 1.204 44 N HN 0.530 nan 8.380 nan 0.000 0.526 45 L N 0.635 121.879 121.223 0.035 0.000 2.042 45 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 45 L C 2.400 179.276 176.870 0.010 0.000 1.076 45 L CA 1.590 56.450 54.840 0.033 0.000 0.749 45 L CB -0.913 41.165 42.059 0.033 0.000 0.893 45 L HN 0.705 nan 8.230 nan 0.000 0.432 46 G N -0.159 108.641 108.800 -0.001 0.000 2.550 46 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.222 46 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.222 46 G C 1.803 176.670 174.900 -0.055 0.000 1.113 46 G CA 1.122 46.206 45.100 -0.026 0.000 0.748 46 G HN 0.326 nan 8.290 nan 0.000 0.585 47 R N -0.235 120.249 120.500 -0.026 0.000 2.127 47 R HA 0.198 4.538 4.340 -0.000 0.000 0.217 47 R C 2.512 178.802 176.300 -0.017 0.000 1.074 47 R CA 0.427 56.509 56.100 -0.030 0.000 0.991 47 R CB -0.167 30.173 30.300 0.067 0.000 0.895 47 R HN 0.444 nan 8.270 nan 0.000 0.450 48 I N 0.697 121.279 120.570 0.020 0.000 2.286 48 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 48 I C 2.226 178.346 176.117 0.004 0.000 1.104 48 I CA 1.085 62.412 61.300 0.045 0.000 1.397 48 I CB -0.239 37.797 38.000 0.061 0.000 1.072 48 I HN 0.179 nan 8.210 nan 0.000 0.417 49 E N 1.571 121.754 120.200 -0.028 0.000 2.160 49 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 49 E C 2.220 178.759 176.600 -0.103 0.000 0.991 49 E CA 1.423 57.795 56.400 -0.046 0.000 0.810 49 E CB -0.170 29.503 29.700 -0.045 0.000 0.742 49 E HN 0.258 nan 8.360 nan 0.000 0.466 50 R N -1.474 118.895 120.500 -0.219 0.000 2.161 50 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 50 R C 0.874 176.903 176.300 -0.453 0.000 1.055 50 R CA 1.019 56.864 56.100 -0.426 0.000 0.996 50 R CB 0.080 29.941 30.300 -0.732 0.000 0.901 50 R HN 0.338 nan 8.270 nan 0.000 0.456 51 Y N -1.223 119.086 120.300 0.014 0.000 2.588 51 Y HA 0.442 4.992 4.550 -0.000 0.000 0.247 51 Y C 0.252 176.162 175.900 0.015 0.000 1.157 51 Y CA -0.708 57.399 58.100 0.012 0.000 1.215 51 Y CB 1.094 39.560 38.460 0.010 0.000 1.245 51 Y HN 0.014 nan 8.280 nan 0.000 0.534 52 A N 1.536 124.428 122.820 0.120 0.000 2.295 52 A HA 0.691 5.011 4.320 -0.000 0.000 0.318 52 A C -0.427 177.196 177.584 0.064 0.000 1.134 52 A CA -0.491 51.600 52.037 0.090 0.000 0.827 52 A CB 0.697 19.741 19.000 0.073 0.000 1.136 52 A HN 0.366 nan 8.150 nan 0.000 0.493 53 Q N 0.994 120.829 119.800 0.058 0.000 2.359 53 Q HA 0.531 4.871 4.340 -0.000 0.000 0.274 53 Q C -1.063 174.960 176.000 0.039 0.000 1.074 53 Q CA -0.730 55.100 55.803 0.045 0.000 0.810 53 Q CB 1.471 30.237 28.738 0.047 0.000 1.342 53 Q HN 0.680 nan 8.270 nan 0.000 0.427 54 E N 1.550 121.767 120.200 0.028 0.000 2.508 54 E HA -0.136 4.214 4.350 -0.000 0.000 0.266 54 E C -0.416 176.195 176.600 0.019 0.000 1.010 54 E CA 1.011 57.424 56.400 0.022 0.000 0.955 54 E CB 0.246 29.953 29.700 0.012 0.000 0.946 54 E HN 0.702 nan 8.360 nan 0.000 0.454 55 D N 1.195 121.603 120.400 0.013 0.000 3.059 55 D HA -0.210 4.430 4.640 -0.000 0.000 0.220 55 D C -0.376 175.934 176.300 0.016 0.000 1.169 55 D CA 1.198 55.197 54.000 -0.002 0.000 0.902 55 D CB -0.631 40.151 40.800 -0.030 0.000 1.116 55 D HN 0.540 nan 8.370 nan 0.000 0.417 56 E N 0.685 120.913 120.200 0.047 0.000 2.235 56 E HA 0.235 4.585 4.350 -0.000 0.000 0.252 56 E C -0.851 175.795 176.600 0.076 0.000 0.886 56 E CA -0.343 56.104 56.400 0.078 0.000 0.767 56 E CB 0.921 30.667 29.700 0.076 0.000 1.205 56 E HN -0.172 nan 8.360 nan 0.000 0.421 57 T N 3.105 117.711 114.554 0.088 0.000 2.793 57 T HA 0.048 4.398 4.350 -0.000 0.000 0.289 57 T C 0.148 174.903 174.700 0.091 0.000 0.956 57 T CA -0.107 62.050 62.100 0.096 0.000 1.177 57 T CB 0.394 69.335 68.868 0.122 0.000 0.897 57 T HN 0.203 nan 8.240 nan 0.000 0.533 58 V N 5.455 125.427 119.914 0.097 0.000 2.488 58 V HA 0.208 4.328 4.120 -0.000 0.000 0.277 58 V C 0.350 176.509 176.094 0.108 0.000 1.046 58 V CA -0.401 61.954 62.300 0.093 0.000 0.986 58 V CB 1.188 33.069 31.823 0.097 0.000 0.989 58 V HN 0.622 nan 8.190 nan 0.000 0.475 59 V N 6.224 126.191 119.914 0.089 0.000 2.409 59 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 59 V C -0.187 175.943 176.094 0.061 0.000 1.020 59 V CA -0.503 61.860 62.300 0.106 0.000 0.848 59 V CB 2.021 33.927 31.823 0.139 0.000 0.990 59 V HN 0.608 nan 8.190 nan 0.000 0.430 60 V N 8.158 128.092 119.914 0.033 0.000 2.328 60 V HA 0.344 4.464 4.120 -0.000 0.000 0.278 60 V C -1.705 174.367 176.094 -0.037 0.000 1.021 60 V CA -1.489 60.802 62.300 -0.015 0.000 0.838 60 V CB 1.951 33.735 31.823 -0.064 0.000 0.999 60 V HN 0.768 nan 8.190 nan 0.000 0.447 61 P HA 0.247 nan 4.420 nan 0.000 0.237 61 P C 0.434 177.660 177.300 -0.125 0.000 1.723 61 P CA 0.590 63.647 63.100 -0.070 0.000 0.882 61 P CB 0.536 32.201 31.700 -0.057 0.000 1.810 62 G N -0.135 108.600 108.800 -0.108 0.000 2.947 62 G HA2 0.250 4.210 3.960 -0.000 0.000 0.115 62 G HA3 0.250 4.210 3.960 -0.000 0.000 0.115 62 G C -1.525 173.303 174.900 -0.121 0.000 1.214 62 G CA -0.342 44.707 45.100 -0.084 0.000 1.324 62 G HN 0.220 nan 8.290 nan 0.000 0.645 63 K N 0.011 120.344 120.400 -0.112 0.000 2.464 63 K HA 0.657 4.977 4.320 -0.000 0.000 0.253 63 K C -1.433 175.067 176.600 -0.166 0.000 0.933 63 K CA -0.565 55.614 56.287 -0.180 0.000 0.801 63 K CB 2.619 35.063 32.500 -0.093 0.000 1.271 63 K HN 0.284 nan 8.250 nan 0.000 0.430 64 V N 5.034 124.794 119.914 -0.256 0.000 2.481 64 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 64 V C -0.123 175.974 176.094 0.005 0.000 1.042 64 V CA -0.763 61.474 62.300 -0.104 0.000 0.928 64 V CB 1.143 32.924 31.823 -0.070 0.000 0.986 64 V HN 0.636 nan 8.190 nan 0.000 0.462 65 L N 2.870 124.110 121.223 0.029 0.000 2.333 65 L HA 0.598 4.938 4.340 -0.000 0.000 0.269 65 L C 1.332 178.235 176.870 0.055 0.000 1.010 65 L CA -0.659 54.207 54.840 0.044 0.000 0.818 65 L CB 1.592 43.667 42.059 0.026 0.000 1.306 65 L HN 0.746 nan 8.230 nan 0.000 0.430 66 G N 0.494 109.326 108.800 0.053 0.000 3.295 66 G HA2 0.038 3.998 3.960 -0.000 0.000 0.231 66 G HA3 0.038 3.998 3.960 -0.000 0.000 0.231 66 G C 0.327 175.247 174.900 0.032 0.000 1.277 66 G CA -0.007 45.121 45.100 0.047 0.000 1.013 66 G HN 0.425 nan 8.290 nan 0.000 0.509 67 S N -0.373 115.344 115.700 0.028 0.000 2.554 67 S HA 0.703 5.173 4.470 -0.000 0.000 0.278 67 S C 0.790 175.399 174.600 0.015 0.000 1.242 67 S CA 0.499 58.710 58.200 0.019 0.000 1.051 67 S CB 1.341 64.551 63.200 0.016 0.000 0.986 67 S HN 1.268 nan 8.310 nan 0.000 0.502 68 G N 1.185 109.990 108.800 0.009 0.000 2.660 68 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.215 68 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.215 68 G C -1.196 173.706 174.900 0.004 0.000 1.345 68 G CA -0.466 44.636 45.100 0.003 0.000 0.877 68 G HN 0.986 nan 8.290 nan 0.000 0.549 69 V N 0.086 119.999 119.914 -0.002 0.000 2.656 69 V HA 0.736 4.856 4.120 -0.000 0.000 0.307 69 V C -0.235 175.857 176.094 -0.003 0.000 1.051 69 V CA -0.559 61.740 62.300 -0.001 0.000 0.893 69 V CB 1.578 33.398 31.823 -0.005 0.000 0.999 69 V HN 1.243 nan 8.190 nan 0.000 0.426 70 L N 3.790 125.015 121.223 0.003 0.000 2.349 70 L HA 0.550 4.890 4.340 -0.000 0.000 0.278 70 L C 0.391 177.262 176.870 0.002 0.000 0.996 70 L CA 0.667 55.510 54.840 0.005 0.000 0.825 70 L CB 1.826 43.895 42.059 0.017 0.000 1.243 70 L HN 0.736 nan 8.230 nan 0.000 0.412 71 Q N 2.328 122.128 119.800 -0.001 0.000 2.471 71 Q HA 0.250 4.590 4.340 -0.000 0.000 0.241 71 Q C -0.189 175.811 176.000 0.001 0.000 0.886 71 Q CA -0.063 55.739 55.803 -0.001 0.000 0.953 71 Q CB 0.567 29.302 28.738 -0.005 0.000 1.108 71 Q HN 0.548 nan 8.270 nan 0.000 0.575 72 K N 2.242 122.644 120.400 0.003 0.000 2.489 72 K HA -0.056 4.264 4.320 -0.000 0.000 0.278 72 K C -0.497 176.109 176.600 0.011 0.000 1.000 72 K CA 0.256 56.548 56.287 0.007 0.000 1.012 72 K CB 0.274 32.780 32.500 0.010 0.000 0.903 72 K HN -0.001 nan 8.250 nan 0.000 0.485 73 D N 3.567 123.973 120.400 0.010 0.000 2.517 73 D HA 0.113 4.753 4.640 -0.000 0.000 0.220 73 D C -0.763 175.547 176.300 0.017 0.000 1.158 73 D CA -0.490 53.516 54.000 0.010 0.000 0.992 73 D CB 0.093 40.897 40.800 0.005 0.000 1.058 73 D HN 0.226 nan 8.370 nan 0.000 0.516 74 V N 0.419 120.348 119.914 0.025 0.000 2.815 74 V HA 0.634 4.754 4.120 -0.000 0.000 0.314 74 V C 0.399 176.520 176.094 0.044 0.000 1.064 74 V CA -0.910 61.413 62.300 0.037 0.000 0.952 74 V CB 1.771 33.623 31.823 0.048 0.000 1.020 74 V HN 0.199 nan 8.190 nan 0.000 0.439 75 T N 3.104 117.689 114.554 0.053 0.000 2.728 75 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 75 T C -0.219 174.540 174.700 0.099 0.000 0.940 75 T CA -0.126 62.011 62.100 0.062 0.000 1.013 75 T CB 0.951 69.855 68.868 0.059 0.000 0.912 75 T HN 0.664 nan 8.240 nan 0.000 0.484 76 V N 2.963 122.955 119.914 0.130 0.000 2.417 76 V HA 0.750 4.870 4.120 -0.000 0.000 0.291 76 V C 0.115 176.393 176.094 0.306 0.000 1.024 76 V CA -1.043 61.380 62.300 0.206 0.000 0.861 76 V CB 1.418 33.397 31.823 0.260 0.000 0.985 76 V HN 0.996 nan 8.190 nan 0.000 0.436 77 A N 4.038 127.012 122.820 0.256 0.000 2.285 77 A HA 0.935 5.255 4.320 -0.000 0.000 0.310 77 A C -0.060 177.601 177.584 0.130 0.000 1.266 77 A CA -0.150 52.047 52.037 0.265 0.000 0.832 77 A CB 1.002 20.123 19.000 0.203 0.000 1.163 77 A HN 1.304 nan 8.150 nan 0.000 0.499 78 A N 1.810 124.628 122.820 -0.002 0.000 2.479 78 A HA 0.655 4.975 4.320 -0.000 0.000 0.296 78 A C 0.823 178.263 177.584 -0.240 0.000 1.121 78 A CA -0.295 51.553 52.037 -0.316 0.000 0.743 78 A CB 0.558 19.064 19.000 -0.824 0.000 1.323 78 A HN 1.078 nan 8.150 nan 0.000 0.415 79 V N 0.148 119.945 119.914 -0.195 0.000 2.490 79 V HA -0.020 4.100 4.120 -0.000 0.000 0.250 79 V C 0.702 176.738 176.094 -0.096 0.000 1.061 79 V CA 2.613 64.850 62.300 -0.106 0.000 1.064 79 V CB -0.939 30.833 31.823 -0.084 0.000 0.670 79 V HN 0.956 nan 8.190 nan 0.000 0.461 80 D N -2.970 117.282 120.400 -0.246 0.000 2.694 80 D HA 0.430 5.070 4.640 -0.000 0.000 0.260 80 D C -1.695 174.355 176.300 -0.418 0.000 1.250 80 D CA -0.598 53.319 54.000 -0.139 0.000 0.763 80 D CB 1.263 42.056 40.800 -0.012 0.000 1.311 80 D HN -0.091 nan 8.370 nan 0.000 0.420 81 F N 0.484 120.443 119.950 0.016 0.000 2.576 81 F HA 0.499 5.026 4.527 -0.000 0.000 0.313 81 F C 0.709 176.517 175.800 0.014 0.000 1.078 81 F CA -0.928 57.082 58.000 0.016 0.000 0.921 81 F CB 1.935 40.944 39.000 0.014 0.000 1.232 81 F HN 0.229 nan 8.300 nan 0.000 0.459 82 S N 0.158 115.966 115.700 0.181 0.000 2.593 82 S HA 0.352 4.822 4.470 -0.000 0.000 0.269 82 S C 1.259 175.932 174.600 0.122 0.000 1.334 82 S CA -0.148 58.119 58.200 0.113 0.000 1.015 82 S CB 1.182 64.428 63.200 0.076 0.000 0.912 82 S HN 0.978 nan 8.310 nan 0.000 0.541 83 G N 0.736 109.583 108.800 0.077 0.000 2.462 83 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 83 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 83 G C 1.160 176.086 174.900 0.042 0.000 1.121 83 G CA 1.153 46.286 45.100 0.054 0.000 0.758 83 G HN 0.739 nan 8.290 nan 0.000 0.559 84 T N 1.030 115.612 114.554 0.047 0.000 2.896 84 T HA 0.206 4.556 4.350 -0.000 0.000 0.263 84 T C 2.842 177.571 174.700 0.049 0.000 1.050 84 T CA 1.073 63.195 62.100 0.037 0.000 1.140 84 T CB -0.207 68.681 68.868 0.033 0.000 0.877 84 T HN 0.349 nan 8.240 nan 0.000 0.457 85 A N 1.635 124.505 122.820 0.083 0.000 1.883 85 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 85 A C 2.138 179.777 177.584 0.093 0.000 1.186 85 A CA 2.047 54.154 52.037 0.116 0.000 0.624 85 A CB -0.694 18.421 19.000 0.192 0.000 0.822 85 A HN 0.592 nan 8.150 nan 0.000 0.444 86 E N -1.062 119.178 120.200 0.067 0.000 2.204 86 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 86 E C 1.874 178.428 176.600 -0.077 0.000 0.990 86 E CA 1.550 57.890 56.400 -0.099 0.000 0.821 86 E CB -0.114 29.499 29.700 -0.145 0.000 0.750 86 E HN 0.574 nan 8.360 nan 0.000 0.477 87 T N 0.454 114.993 114.554 -0.025 0.000 2.732 87 T HA -0.072 4.278 4.350 -0.000 0.000 0.261 87 T C 1.625 176.315 174.700 -0.016 0.000 1.040 87 T CA 1.185 63.271 62.100 -0.023 0.000 1.145 87 T CB -0.042 68.822 68.868 -0.007 0.000 0.866 87 T HN 0.142 nan 8.240 nan 0.000 0.427 88 K N 0.700 121.100 120.400 0.001 0.000 2.032 88 K HA -0.027 4.293 4.320 -0.000 0.000 0.209 88 K C 2.233 178.834 176.600 0.001 0.000 1.048 88 K CA 1.258 57.548 56.287 0.006 0.000 0.927 88 K CB -0.405 32.107 32.500 0.019 0.000 0.712 88 K HN 0.329 nan 8.250 nan 0.000 0.441 89 I N 1.592 122.162 120.570 0.001 0.000 2.226 89 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 89 I C 1.392 177.492 176.117 -0.029 0.000 1.100 89 I CA 1.246 62.543 61.300 -0.004 0.000 1.374 89 I CB -0.284 37.715 38.000 -0.001 0.000 1.057 89 I HN 0.116 nan 8.210 nan 0.000 0.413 90 D N 0.417 120.784 120.400 -0.054 0.000 2.371 90 D HA -0.127 4.513 4.640 -0.000 0.000 0.221 90 D C 2.034 178.314 176.300 -0.032 0.000 0.986 90 D CA 0.699 54.666 54.000 -0.054 0.000 0.899 90 D CB -0.072 40.684 40.800 -0.073 0.000 0.902 90 D HN 0.499 nan 8.370 nan 0.000 0.530 91 Q N -0.339 119.448 119.800 -0.022 0.000 2.331 91 Q HA 0.008 4.348 4.340 -0.000 0.000 0.203 91 Q C 1.686 177.680 176.000 -0.011 0.000 0.944 91 Q CA 0.679 56.473 55.803 -0.015 0.000 0.892 91 Q CB 0.735 29.468 28.738 -0.010 0.000 0.983 91 Q HN 0.300 nan 8.270 nan 0.000 0.482 92 V N -5.842 114.067 119.914 -0.009 0.000 3.382 92 V HA 0.577 4.697 4.120 -0.000 0.000 0.296 92 V C 0.379 176.472 176.094 -0.003 0.000 1.529 92 V CA 0.244 62.541 62.300 -0.005 0.000 1.048 92 V CB 0.693 32.516 31.823 -0.001 0.000 0.878 92 V HN 0.181 nan 8.190 nan 0.000 0.442 93 G N 0.090 108.885 108.800 -0.007 0.000 2.791 93 G HA2 0.582 4.542 3.960 -0.000 0.000 0.158 93 G HA3 0.582 4.542 3.960 -0.000 0.000 0.158 93 G C -1.583 173.307 174.900 -0.018 0.000 1.193 93 G CA 0.084 45.182 45.100 -0.004 0.000 1.032 93 G HN 0.283 nan 8.290 nan 0.000 0.557 94 E N -0.434 119.755 120.200 -0.017 0.000 2.294 94 E HA 0.557 4.907 4.350 -0.000 0.000 0.272 94 E C -0.764 175.798 176.600 -0.064 0.000 0.896 94 E CA -0.770 55.604 56.400 -0.043 0.000 0.802 94 E CB 1.767 31.452 29.700 -0.025 0.000 1.267 94 E HN 0.765 nan 8.360 nan 0.000 0.406 95 A N 3.458 126.174 122.820 -0.173 0.000 2.320 95 A HA 0.613 4.933 4.320 -0.000 0.000 0.287 95 A C -0.626 176.761 177.584 -0.327 0.000 1.181 95 A CA -0.318 51.494 52.037 -0.376 0.000 0.831 95 A CB 0.637 19.153 19.000 -0.807 0.000 1.102 95 A HN 0.323 nan 8.150 nan 0.000 0.513 96 V N 1.904 121.760 119.914 -0.098 0.000 2.962 96 V HA 0.617 4.737 4.120 -0.000 0.000 0.313 96 V C 0.496 176.719 176.094 0.216 0.000 1.099 96 V CA -0.408 61.904 62.300 0.020 0.000 0.971 96 V CB 2.122 33.974 31.823 0.049 0.000 1.028 96 V HN 1.097 nan 8.190 nan 0.000 0.430 97 S N 1.954 117.744 115.700 0.150 0.000 2.610 97 S HA 0.414 4.884 4.470 -0.000 0.000 0.273 97 S C 0.738 175.381 174.600 0.072 0.000 1.274 97 S CA -0.417 57.885 58.200 0.169 0.000 1.023 97 S CB 1.069 64.328 63.200 0.099 0.000 0.962 97 S HN 0.456 nan 8.310 nan 0.000 0.523 98 L N 1.955 123.193 121.223 0.025 0.000 2.083 98 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 98 L C 2.505 179.272 176.870 -0.171 0.000 1.083 98 L CA 1.783 56.573 54.840 -0.082 0.000 0.752 98 L CB -1.460 40.535 42.059 -0.106 0.000 0.899 98 L HN 0.782 nan 8.230 nan 0.000 0.433 99 E N -0.802 119.329 120.200 -0.115 0.000 2.219 99 E HA -0.246 4.104 4.350 -0.000 0.000 0.198 99 E C 2.197 178.728 176.600 -0.116 0.000 0.998 99 E CA 1.198 57.522 56.400 -0.126 0.000 0.818 99 E CB -0.188 29.470 29.700 -0.070 0.000 0.741 99 E HN 0.585 nan 8.360 nan 0.000 0.477 100 Q N -0.378 119.379 119.800 -0.072 0.000 2.061 100 Q HA 0.094 4.434 4.340 -0.000 0.000 0.195 100 Q C 2.352 178.322 176.000 -0.050 0.000 0.967 100 Q CA 0.897 56.673 55.803 -0.045 0.000 0.829 100 Q CB -0.164 28.568 28.738 -0.009 0.000 0.900 100 Q HN 0.309 nan 8.270 nan 0.000 0.450 101 A N 1.512 124.306 122.820 -0.043 0.000 1.892 101 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 101 A C 2.061 179.603 177.584 -0.070 0.000 1.188 101 A CA 1.413 53.457 52.037 0.013 0.000 0.631 101 A CB -0.912 18.141 19.000 0.088 0.000 0.822 101 A HN 0.345 nan 8.150 nan 0.000 0.447 102 I N -0.955 119.386 120.570 -0.381 0.000 2.423 102 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 102 I C 2.519 178.530 176.117 -0.178 0.000 1.151 102 I CA 1.818 62.788 61.300 -0.550 0.000 1.421 102 I CB -0.250 37.345 38.000 -0.676 0.000 1.079 102 I HN 0.556 nan 8.210 nan 0.000 0.431 103 E N 0.721 120.861 120.200 -0.100 0.000 2.102 103 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 103 E C 1.760 178.372 176.600 0.019 0.000 0.971 103 E CA 0.394 56.773 56.400 -0.034 0.000 0.821 103 E CB 0.225 29.903 29.700 -0.037 0.000 0.777 103 E HN 0.423 nan 8.360 nan 0.000 0.460 104 N N 1.143 119.863 118.700 0.033 0.000 2.396 104 N HA -0.111 4.629 4.740 -0.000 0.000 0.180 104 N C 0.401 175.971 175.510 0.100 0.000 1.028 104 N CA 0.731 53.815 53.050 0.058 0.000 0.893 104 N CB 0.074 38.594 38.487 0.055 0.000 0.967 104 N HN 0.055 nan 8.380 nan 0.000 0.440 105 N N 0.060 118.854 118.700 0.156 0.000 2.697 105 N HA 0.147 4.887 4.740 -0.000 0.000 0.253 105 N C -2.176 173.555 175.510 0.368 0.000 1.604 105 N CA -1.561 51.629 53.050 0.233 0.000 0.772 105 N CB 0.903 39.552 38.487 0.269 0.000 1.267 105 N HN -0.124 nan 8.380 nan 0.000 0.510 106 P HA -0.115 nan 4.420 nan 0.000 0.218 106 P C 0.403 177.942 177.300 0.399 0.000 1.148 106 P CA 1.220 64.517 63.100 0.329 0.000 0.822 106 P CB 0.567 32.360 31.700 0.155 0.000 0.784 107 E N -0.448 119.881 120.200 0.214 0.000 2.511 107 E HA 0.204 4.554 4.350 -0.000 0.000 0.196 107 E C 1.073 177.643 176.600 -0.050 0.000 1.066 107 E CA 0.361 56.813 56.400 0.085 0.000 0.871 107 E CB -1.248 28.480 29.700 0.045 0.000 0.863 107 E HN 0.249 nan 8.360 nan 0.000 0.520 108 G N 1.667 110.462 108.800 -0.007 0.000 2.247 108 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 108 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 108 G C 0.002 174.709 174.900 -0.322 0.000 0.852 108 G CA 0.648 45.483 45.100 -0.441 0.000 1.281 108 G HN 0.301 nan 8.290 nan 0.000 0.378 109 S N 1.129 116.756 115.700 -0.122 0.000 2.634 109 S HA 0.739 5.209 4.470 -0.000 0.000 0.296 109 S C 0.411 175.000 174.600 -0.018 0.000 1.104 109 S CA -0.299 57.826 58.200 -0.124 0.000 0.920 109 S CB 1.617 64.775 63.200 -0.071 0.000 1.111 109 S HN 1.026 nan 8.310 nan 0.000 0.493 110 H N -1.838 117.198 119.070 -0.058 0.000 2.861 110 H HA -0.133 4.423 4.556 0.000 0.000 0.289 110 H C -0.087 175.223 175.328 -0.029 0.000 1.176 110 H CA 0.954 56.983 56.048 -0.032 0.000 1.146 110 H CB -1.841 27.915 29.762 -0.010 0.000 1.330 110 H HN 0.685 nan 8.280 nan 0.000 0.379 111 V N 0.575 120.479 119.914 -0.015 0.000 2.612 111 V HA 0.612 4.732 4.120 -0.000 0.000 0.301 111 V C 0.255 176.326 176.094 -0.039 0.000 1.046 111 V CA -0.809 61.477 62.300 -0.024 0.000 0.946 111 V CB 2.170 33.926 31.823 -0.112 0.000 1.003 111 V HN 0.359 nan 8.190 nan 0.000 0.459 112 R N 4.850 125.349 120.500 -0.002 0.000 2.388 112 R HA 0.605 4.945 4.340 -0.000 0.000 0.314 112 R C -1.607 174.695 176.300 0.003 0.000 0.959 112 R CA -0.385 55.713 56.100 -0.004 0.000 0.851 112 R CB 1.504 31.820 30.300 0.025 0.000 1.168 112 R HN 0.639 nan 8.270 nan 0.000 0.472 113 V N 6.171 126.072 119.914 -0.021 0.000 2.572 113 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 113 V C 0.243 176.336 176.094 -0.002 0.000 1.039 113 V CA 0.044 62.337 62.300 -0.011 0.000 1.055 113 V CB 0.794 32.599 31.823 -0.030 0.000 0.969 113 V HN 0.615 nan 8.190 nan 0.000 0.482 114 I N 5.803 126.384 120.570 0.018 0.000 2.582 114 I HA 0.639 4.809 4.170 -0.000 0.000 0.292 114 I C -0.052 176.079 176.117 0.024 0.000 1.066 114 I CA -0.486 60.833 61.300 0.032 0.000 1.053 114 I CB 2.029 40.073 38.000 0.075 0.000 1.241 114 I HN 0.812 nan 8.210 nan 0.000 0.421 115 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 56.113 56.100 0.021 0.000 0.921 115 R CB 0.000 30.305 30.300 0.007 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535