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 2qa4_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 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 K N 1.535 121.936 120.400 0.003 0.000 2.234 2 K HA 0.498 4.818 4.320 -0.000 0.000 0.282 2 K C 0.765 177.367 176.600 0.003 0.000 1.039 2 K CA -0.347 55.943 56.287 0.004 0.000 0.928 2 K CB 1.460 33.969 32.500 0.015 0.000 1.039 2 K HN 0.588 nan 8.250 nan 0.000 0.470 3 T N 0.891 115.445 114.554 0.000 0.000 3.031 3 T HA -0.045 4.305 4.350 -0.000 0.000 0.254 3 T C 0.686 175.388 174.700 0.003 0.000 1.060 3 T CA 0.231 62.331 62.100 0.000 0.000 1.135 3 T CB -0.019 68.847 68.868 -0.003 0.000 0.896 3 T HN 0.423 nan 8.240 nan 0.000 0.472 4 N N 2.523 121.226 118.700 0.005 0.000 2.438 4 N HA 0.075 4.815 4.740 -0.000 0.000 0.267 4 N C -2.191 173.323 175.510 0.007 0.000 1.222 4 N CA -1.723 51.331 53.050 0.007 0.000 0.930 4 N CB 1.544 40.039 38.487 0.012 0.000 1.083 4 N HN 0.041 nan 8.380 nan 0.000 0.476 5 P HA 0.039 nan 4.420 nan 0.000 0.225 5 P C 0.744 178.044 177.300 0.000 0.000 1.156 5 P CA 0.895 63.996 63.100 0.002 0.000 0.787 5 P CB 0.399 32.099 31.700 0.001 0.000 0.802 6 R N -1.086 119.415 120.500 0.001 0.000 2.100 6 R HA 0.084 4.424 4.340 -0.000 0.000 0.220 6 R C 2.066 178.364 176.300 -0.004 0.000 1.091 6 R CA 0.525 56.623 56.100 -0.003 0.000 0.986 6 R CB -1.227 29.073 30.300 -0.000 0.000 0.888 6 R HN 0.189 nan 8.270 nan 0.000 0.444 7 L N 1.166 122.391 121.223 0.004 0.000 1.973 7 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 7 L C 2.561 179.434 176.870 0.005 0.000 1.073 7 L CA 2.102 56.947 54.840 0.008 0.000 0.746 7 L CB -0.722 41.353 42.059 0.027 0.000 0.891 7 L HN 0.121 nan 8.230 nan 0.000 0.433 8 S N -1.548 114.157 115.700 0.008 0.000 2.389 8 S HA -0.294 4.176 4.470 -0.000 0.000 0.231 8 S C 2.228 176.826 174.600 -0.003 0.000 1.052 8 S CA 2.108 60.312 58.200 0.006 0.000 1.053 8 S CB -0.718 62.486 63.200 0.006 0.000 0.886 8 S HN 0.637 nan 8.310 nan 0.000 0.456 9 S N 0.685 116.381 115.700 -0.008 0.000 2.335 9 S HA -0.052 4.418 4.470 -0.000 0.000 0.216 9 S C 1.834 176.419 174.600 -0.026 0.000 1.032 9 S CA 1.327 59.517 58.200 -0.015 0.000 1.000 9 S CB -0.802 62.389 63.200 -0.015 0.000 0.928 9 S HN 0.616 nan 8.310 nan 0.000 0.434 10 L N 2.009 123.213 121.223 -0.032 0.000 2.089 10 L HA -0.078 4.262 4.340 -0.000 0.000 0.213 10 L C 1.918 178.754 176.870 -0.056 0.000 1.079 10 L CA 1.843 56.651 54.840 -0.053 0.000 0.758 10 L CB -0.809 41.218 42.059 -0.053 0.000 0.891 10 L HN 0.467 nan 8.230 nan 0.000 0.433 11 I N -0.161 120.390 120.570 -0.032 0.000 2.286 11 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 11 I C 2.630 178.736 176.117 -0.019 0.000 1.115 11 I CA 1.088 62.376 61.300 -0.021 0.000 1.392 11 I CB -0.691 37.309 38.000 -0.002 0.000 1.065 11 I HN 0.425 nan 8.210 nan 0.000 0.418 12 A N 0.473 123.282 122.820 -0.019 0.000 1.933 12 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 12 A C 1.940 179.508 177.584 -0.027 0.000 1.175 12 A CA 1.863 53.891 52.037 -0.015 0.000 0.628 12 A CB -0.448 18.545 19.000 -0.013 0.000 0.814 12 A HN 0.334 nan 8.150 nan 0.000 0.444 13 D N -0.074 120.297 120.400 -0.049 0.000 2.103 13 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 13 D C 1.975 178.213 176.300 -0.102 0.000 0.978 13 D CA 0.845 54.800 54.000 -0.075 0.000 0.829 13 D CB -0.394 40.347 40.800 -0.098 0.000 0.981 13 D HN 0.398 nan 8.370 nan 0.000 0.464 14 L N 0.848 122.004 121.223 -0.112 0.000 2.013 14 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 14 L C 2.435 179.302 176.870 -0.005 0.000 1.073 14 L CA 1.531 56.301 54.840 -0.115 0.000 0.753 14 L CB -0.167 41.859 42.059 -0.056 0.000 0.890 14 L HN -0.022 nan 8.230 nan 0.000 0.432 15 K N -1.013 119.394 120.400 0.011 0.000 1.978 15 K HA -0.213 4.107 4.320 -0.000 0.000 0.214 15 K C 2.336 178.957 176.600 0.036 0.000 1.049 15 K CA 1.776 58.085 56.287 0.037 0.000 0.939 15 K CB -0.486 32.028 32.500 0.023 0.000 0.721 15 K HN 0.123 nan 8.250 nan 0.000 0.441 16 S N 0.327 116.032 115.700 0.009 0.000 2.380 16 S HA -0.251 4.219 4.470 -0.000 0.000 0.229 16 S C 1.960 176.572 174.600 0.021 0.000 1.043 16 S CA 1.598 59.803 58.200 0.008 0.000 1.038 16 S CB -0.264 62.931 63.200 -0.009 0.000 0.872 16 S HN 0.425 nan 8.310 nan 0.000 0.456 17 A N 0.686 123.511 122.820 0.008 0.000 1.929 17 A HA 0.366 4.686 4.320 -0.000 0.000 0.216 17 A C 2.382 180.069 177.584 0.171 0.000 1.176 17 A CA 1.524 53.584 52.037 0.040 0.000 0.628 17 A CB -1.113 17.828 19.000 -0.097 0.000 0.816 17 A HN 0.726 nan 8.150 nan 0.000 0.444 18 A N -0.336 122.609 122.820 0.209 0.000 2.014 18 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 18 A C 2.197 179.855 177.584 0.122 0.000 1.163 18 A CA 1.242 53.420 52.037 0.236 0.000 0.652 18 A CB -0.312 18.827 19.000 0.232 0.000 0.808 18 A HN 0.539 nan 8.150 nan 0.000 0.449 19 R N -0.663 119.890 120.500 0.088 0.000 2.140 19 R HA 0.059 4.399 4.340 -0.000 0.000 0.213 19 R C 2.289 178.619 176.300 0.051 0.000 1.059 19 R CA 1.035 57.169 56.100 0.056 0.000 1.000 19 R CB -0.188 30.136 30.300 0.040 0.000 0.910 19 R HN 0.462 nan 8.270 nan 0.000 0.455 20 S N 0.739 116.475 115.700 0.059 0.000 2.380 20 S HA -0.048 4.422 4.470 -0.000 0.000 0.213 20 S C 1.083 175.717 174.600 0.056 0.000 1.037 20 S CA 0.945 59.175 58.200 0.050 0.000 1.034 20 S CB -0.079 63.151 63.200 0.050 0.000 1.022 20 S HN 0.198 nan 8.310 nan 0.000 0.418 21 S N 0.450 116.198 115.700 0.080 0.000 2.661 21 S HA 0.436 4.906 4.470 -0.000 0.000 0.265 21 S C 1.211 175.849 174.600 0.065 0.000 1.225 21 S CA -0.244 58.002 58.200 0.077 0.000 0.986 21 S CB 0.406 63.672 63.200 0.109 0.000 1.008 21 S HN 0.555 nan 8.310 nan 0.000 0.565 22 G N 0.107 108.932 108.800 0.042 0.000 3.295 22 G HA2 0.363 4.323 3.960 -0.000 0.000 0.231 22 G HA3 0.363 4.323 3.960 -0.000 0.000 0.231 22 G C 0.510 175.403 174.900 -0.011 0.000 1.277 22 G CA -0.252 44.856 45.100 0.014 0.000 1.013 22 G HN 0.760 nan 8.290 nan 0.000 0.509 23 G N -1.209 107.603 108.800 0.019 0.000 2.398 23 G HA2 0.467 4.427 3.960 -0.000 0.000 0.246 23 G HA3 0.467 4.427 3.960 -0.000 0.000 0.246 23 G C 0.680 175.542 174.900 -0.062 0.000 1.289 23 G CA 0.366 45.429 45.100 -0.062 0.000 0.869 23 G HN 0.448 nan 8.290 nan 0.000 0.543 24 A N 1.487 124.210 122.820 -0.162 0.000 2.140 24 A HA 0.264 4.584 4.320 -0.000 0.000 0.199 24 A C 2.172 179.676 177.584 -0.134 0.000 1.416 24 A CA 1.068 53.043 52.037 -0.102 0.000 1.018 24 A CB -0.046 18.896 19.000 -0.097 0.000 1.117 24 A HN 1.264 nan 8.150 nan 0.000 0.480 25 V N -3.523 116.209 119.914 -0.303 0.000 2.548 25 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 25 V C 2.057 178.072 176.094 -0.132 0.000 1.055 25 V CA 1.442 63.545 62.300 -0.328 0.000 1.065 25 V CB -1.452 30.005 31.823 -0.609 0.000 0.681 25 V HN 0.667 nan 8.190 nan 0.000 0.462 26 W N 1.501 122.795 121.300 -0.011 0.000 2.381 26 W HA 0.151 4.811 4.660 -0.000 0.000 0.301 26 W C 2.679 179.188 176.519 -0.016 0.000 1.205 26 W CA 0.457 57.794 57.345 -0.012 0.000 1.285 26 W CB -0.582 28.874 29.460 -0.006 0.000 1.133 26 W HN 0.338 nan 8.180 nan 0.000 0.521 27 G N -0.124 108.799 108.800 0.205 0.000 2.422 27 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 27 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 27 G C 0.865 175.806 174.900 0.070 0.000 1.140 27 G CA 1.464 46.630 45.100 0.111 0.000 0.775 27 G HN 0.230 nan 8.290 nan 0.000 0.545 28 D N -0.342 120.088 120.400 0.049 0.000 2.117 28 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 28 D C 2.639 178.960 176.300 0.034 0.000 0.982 28 D CA 0.839 54.851 54.000 0.021 0.000 0.828 28 D CB 0.053 40.846 40.800 -0.013 0.000 0.967 28 D HN 0.121 nan 8.370 nan 0.000 0.464 29 V N 0.819 120.777 119.914 0.075 0.000 2.261 29 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 29 V C 2.559 178.669 176.094 0.027 0.000 1.047 29 V CA 1.777 64.114 62.300 0.061 0.000 1.015 29 V CB -1.002 30.908 31.823 0.145 0.000 0.642 29 V HN 0.327 nan 8.190 nan 0.000 0.446 30 A N -0.344 122.510 122.820 0.056 0.000 1.927 30 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 30 A C 2.161 179.758 177.584 0.021 0.000 1.185 30 A CA 2.323 54.379 52.037 0.031 0.000 0.639 30 A CB -0.558 18.469 19.000 0.045 0.000 0.820 30 A HN 0.671 nan 8.150 nan 0.000 0.451 31 E N -1.423 118.793 120.200 0.025 0.000 2.106 31 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 31 E C 2.188 178.801 176.600 0.022 0.000 0.984 31 E CA 0.984 57.399 56.400 0.024 0.000 0.806 31 E CB -0.087 29.626 29.700 0.021 0.000 0.750 31 E HN 0.407 nan 8.360 nan 0.000 0.458 32 R N 1.039 121.538 120.500 -0.002 0.000 2.276 32 R HA 0.017 4.357 4.340 -0.000 0.000 0.203 32 R C 1.635 177.892 176.300 -0.073 0.000 1.017 32 R CA 0.710 56.799 56.100 -0.019 0.000 1.010 32 R CB -0.201 30.071 30.300 -0.047 0.000 0.900 32 R HN 0.189 nan 8.270 nan 0.000 0.469 33 L N -0.533 120.643 121.223 -0.078 0.000 2.298 33 L HA 0.128 4.468 4.340 -0.000 0.000 0.209 33 L C 1.489 178.468 176.870 0.183 0.000 1.084 33 L CA 0.749 55.538 54.840 -0.084 0.000 0.816 33 L CB -0.229 41.771 42.059 -0.098 0.000 0.967 33 L HN 0.220 nan 8.230 nan 0.000 0.460 34 E N 0.343 120.607 120.200 0.107 0.000 2.347 34 E HA -0.056 4.294 4.350 -0.000 0.000 0.196 34 E C 0.427 177.092 176.600 0.109 0.000 1.008 34 E CA 0.369 56.825 56.400 0.092 0.000 0.852 34 E CB 0.215 29.946 29.700 0.052 0.000 0.783 34 E HN 0.381 nan 8.360 nan 0.000 0.505 35 K N 1.455 121.948 120.400 0.154 0.000 2.180 35 K HA 0.137 4.457 4.320 -0.000 0.000 0.251 35 K C -2.468 174.175 176.600 0.072 0.000 1.014 35 K CA -1.755 54.603 56.287 0.119 0.000 0.913 35 K CB -0.052 32.523 32.500 0.124 0.000 1.008 35 K HN -0.205 nan 8.250 nan 0.000 0.490 36 P HA -0.027 nan 4.420 nan 0.000 0.262 36 P C 0.097 177.221 177.300 -0.295 0.000 1.182 36 P CA 0.451 63.484 63.100 -0.111 0.000 0.761 36 P CB 0.420 32.086 31.700 -0.057 0.000 0.795 37 R N 3.167 123.404 120.500 -0.438 0.000 2.153 37 R HA -0.268 4.072 4.340 -0.000 0.000 0.252 37 R C 2.132 178.236 176.300 -0.326 0.000 1.158 37 R CA 2.007 57.723 56.100 -0.639 0.000 0.975 37 R CB -0.351 29.750 30.300 -0.331 0.000 0.871 37 R HN 0.567 nan 8.270 nan 0.000 0.450 38 R N 0.015 120.419 120.500 -0.159 0.000 2.189 38 R HA -0.055 4.285 4.340 -0.000 0.000 0.223 38 R C 1.798 178.092 176.300 -0.010 0.000 1.092 38 R CA 1.736 57.799 56.100 -0.063 0.000 0.989 38 R CB -0.626 29.650 30.300 -0.041 0.000 0.876 38 R HN 0.204 nan 8.270 nan 0.000 0.457 39 T N -2.649 111.910 114.554 0.009 0.000 3.081 39 T HA 0.019 4.369 4.350 -0.000 0.000 0.255 39 T C 0.570 175.373 174.700 0.172 0.000 1.113 39 T CA -0.108 62.039 62.100 0.080 0.000 1.082 39 T CB -0.436 68.488 68.868 0.092 0.000 0.939 39 T HN 0.354 nan 8.240 nan 0.000 0.506 40 H N 1.136 120.202 119.070 -0.006 0.000 2.757 40 H HA 0.474 5.030 4.556 0.000 0.000 0.370 40 H C 0.447 175.769 175.328 -0.011 0.000 1.172 40 H CA -0.539 55.503 56.048 -0.009 0.000 1.426 40 H CB 0.600 30.354 29.762 -0.014 0.000 1.438 40 H HN 0.395 nan 8.280 nan 0.000 0.612 41 A N 2.367 125.235 122.820 0.080 0.000 2.396 41 A HA 0.099 4.419 4.320 -0.000 0.000 0.279 41 A C -0.007 177.590 177.584 0.022 0.000 1.165 41 A CA -0.374 51.681 52.037 0.031 0.000 0.824 41 A CB -0.078 18.918 19.000 -0.007 0.000 1.100 41 A HN 0.769 nan 8.150 nan 0.000 0.516 42 E N 2.439 122.654 120.200 0.025 0.000 2.400 42 E HA 0.364 4.714 4.350 -0.000 0.000 0.232 42 E C -0.966 175.643 176.600 0.015 0.000 0.988 42 E CA -0.344 56.066 56.400 0.016 0.000 0.823 42 E CB 1.042 30.755 29.700 0.021 0.000 1.246 42 E HN 0.501 nan 8.360 nan 0.000 0.441 43 V N 1.015 120.934 119.914 0.007 0.000 2.483 43 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 43 V C 0.438 176.548 176.094 0.027 0.000 1.035 43 V CA -1.195 61.117 62.300 0.021 0.000 0.896 43 V CB 1.405 33.244 31.823 0.026 0.000 0.986 43 V HN 0.424 nan 8.190 nan 0.000 0.447 44 N N 1.867 120.587 118.700 0.033 0.000 2.413 44 N HA 0.480 5.220 4.740 -0.000 0.000 0.266 44 N C 1.086 176.621 175.510 0.042 0.000 1.238 44 N CA -0.610 52.462 53.050 0.036 0.000 0.972 44 N CB 1.679 40.181 38.487 0.026 0.000 1.210 44 N HN 0.568 nan 8.380 nan 0.000 0.547 45 L N 0.483 121.732 121.223 0.042 0.000 2.027 45 L HA -0.057 4.283 4.340 -0.000 0.000 0.206 45 L C 2.430 179.308 176.870 0.014 0.000 1.074 45 L CA 1.345 56.208 54.840 0.040 0.000 0.745 45 L CB -0.959 41.122 42.059 0.037 0.000 0.898 45 L HN 0.680 nan 8.230 nan 0.000 0.433 46 G N 0.093 108.893 108.800 -0.000 0.000 2.597 46 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.222 46 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.222 46 G C 1.779 176.641 174.900 -0.063 0.000 1.135 46 G CA 1.346 46.429 45.100 -0.029 0.000 0.759 46 G HN 0.295 nan 8.290 nan 0.000 0.595 47 R N -0.143 120.334 120.500 -0.038 0.000 2.073 47 R HA 0.130 4.470 4.340 -0.000 0.000 0.229 47 R C 2.700 178.982 176.300 -0.030 0.000 1.120 47 R CA 0.866 56.933 56.100 -0.054 0.000 0.967 47 R CB -0.255 30.078 30.300 0.055 0.000 0.862 47 R HN 0.461 nan 8.270 nan 0.000 0.436 48 I N 0.708 121.293 120.570 0.026 0.000 2.208 48 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 48 I C 2.362 178.491 176.117 0.020 0.000 1.097 48 I CA 1.441 62.774 61.300 0.054 0.000 1.363 48 I CB -0.386 37.655 38.000 0.068 0.000 1.051 48 I HN 0.283 nan 8.210 nan 0.000 0.413 49 E N 1.721 121.911 120.200 -0.016 0.000 2.012 49 E HA -0.289 4.061 4.350 -0.000 0.000 0.197 49 E C 2.304 178.862 176.600 -0.071 0.000 1.007 49 E CA 1.729 58.110 56.400 -0.032 0.000 0.816 49 E CB -0.301 29.375 29.700 -0.041 0.000 0.762 49 E HN 0.158 nan 8.360 nan 0.000 0.451 50 R N -1.446 118.951 120.500 -0.172 0.000 2.140 50 R HA -0.226 4.114 4.340 -0.000 0.000 0.250 50 R C 2.013 178.145 176.300 -0.279 0.000 1.150 50 R CA 2.256 58.166 56.100 -0.316 0.000 0.966 50 R CB -0.320 29.625 30.300 -0.592 0.000 0.869 50 R HN 0.442 nan 8.270 nan 0.000 0.445 51 Y N -1.446 118.862 120.300 0.013 0.000 2.498 51 Y HA 0.368 4.918 4.550 -0.000 0.000 0.259 51 Y C 0.866 176.774 175.900 0.013 0.000 1.086 51 Y CA -0.417 57.689 58.100 0.011 0.000 1.287 51 Y CB 0.390 38.856 38.460 0.009 0.000 1.146 51 Y HN 0.067 nan 8.280 nan 0.000 0.523 52 A N 1.865 124.775 122.820 0.150 0.000 2.407 52 A HA 0.422 4.742 4.320 -0.000 0.000 0.248 52 A C -0.075 177.552 177.584 0.072 0.000 1.082 52 A CA -0.278 51.820 52.037 0.102 0.000 0.785 52 A CB 0.145 19.196 19.000 0.086 0.000 1.020 52 A HN 0.436 nan 8.150 nan 0.000 0.489 53 Q N 1.195 121.033 119.800 0.063 0.000 2.421 53 Q HA 0.512 4.852 4.340 -0.000 0.000 0.280 53 Q C -0.954 175.074 176.000 0.047 0.000 1.085 53 Q CA -0.842 54.991 55.803 0.050 0.000 0.807 53 Q CB 1.298 30.066 28.738 0.049 0.000 1.405 53 Q HN 0.711 nan 8.270 nan 0.000 0.419 54 E N 0.743 120.966 120.200 0.037 0.000 2.458 54 E HA -0.085 4.265 4.350 -0.000 0.000 0.264 54 E C -0.768 175.854 176.600 0.036 0.000 1.097 54 E CA 0.891 57.310 56.400 0.033 0.000 0.973 54 E CB 0.154 29.868 29.700 0.023 0.000 0.963 54 E HN 0.746 nan 8.360 nan 0.000 0.451 55 D N 0.914 121.331 120.400 0.028 0.000 2.811 55 D HA -0.212 4.428 4.640 -0.000 0.000 0.231 55 D C -0.540 175.789 176.300 0.048 0.000 1.157 55 D CA 1.187 55.198 54.000 0.018 0.000 0.716 55 D CB -0.558 40.241 40.800 -0.001 0.000 1.077 55 D HN 0.352 nan 8.370 nan 0.000 0.428 56 E N 0.281 120.518 120.200 0.062 0.000 2.528 56 E HA 0.182 4.532 4.350 -0.000 0.000 0.277 56 E C -0.838 175.806 176.600 0.074 0.000 0.980 56 E CA -0.474 55.975 56.400 0.082 0.000 0.796 56 E CB 0.777 30.522 29.700 0.075 0.000 1.427 56 E HN -0.008 nan 8.360 nan 0.000 0.394 57 T N 2.152 116.756 114.554 0.082 0.000 2.908 57 T HA 0.036 4.386 4.350 -0.000 0.000 0.301 57 T C 0.200 174.953 174.700 0.089 0.000 1.019 57 T CA 0.049 62.205 62.100 0.092 0.000 1.152 57 T CB 0.609 69.547 68.868 0.117 0.000 0.966 57 T HN 0.160 nan 8.240 nan 0.000 0.540 58 V N 4.889 124.863 119.914 0.099 0.000 2.407 58 V HA 0.307 4.427 4.120 -0.000 0.000 0.278 58 V C 0.237 176.395 176.094 0.108 0.000 1.037 58 V CA -0.596 61.760 62.300 0.094 0.000 0.900 58 V CB 1.476 33.359 31.823 0.100 0.000 0.983 58 V HN 0.659 nan 8.190 nan 0.000 0.459 59 V N 5.862 125.827 119.914 0.085 0.000 2.417 59 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 59 V C -0.239 175.886 176.094 0.052 0.000 1.024 59 V CA -0.489 61.870 62.300 0.097 0.000 0.861 59 V CB 1.976 33.872 31.823 0.122 0.000 0.985 59 V HN 0.596 nan 8.190 nan 0.000 0.436 60 V N 7.789 127.717 119.914 0.023 0.000 2.325 60 V HA 0.336 4.456 4.120 -0.000 0.000 0.280 60 V C -2.006 174.054 176.094 -0.056 0.000 1.016 60 V CA -1.495 60.791 62.300 -0.023 0.000 0.818 60 V CB 2.200 33.991 31.823 -0.053 0.000 1.019 60 V HN 0.767 nan 8.190 nan 0.000 0.434 61 P HA 0.240 nan 4.420 nan 0.000 0.235 61 P C 0.433 177.629 177.300 -0.173 0.000 1.720 61 P CA 0.822 63.860 63.100 -0.103 0.000 1.003 61 P CB 0.455 32.101 31.700 -0.090 0.000 1.968 62 G N 0.537 109.251 108.800 -0.144 0.000 2.593 62 G HA2 0.176 4.136 3.960 -0.000 0.000 0.103 62 G HA3 0.176 4.136 3.960 -0.000 0.000 0.103 62 G C -1.680 173.145 174.900 -0.126 0.000 1.103 62 G CA -0.468 44.566 45.100 -0.109 0.000 1.109 62 G HN 0.332 nan 8.290 nan 0.000 0.516 63 K N -0.402 119.938 120.400 -0.100 0.000 2.340 63 K HA 0.735 5.055 4.320 -0.000 0.000 0.244 63 K C -1.369 175.143 176.600 -0.147 0.000 0.973 63 K CA -0.629 55.568 56.287 -0.151 0.000 0.828 63 K CB 2.465 34.925 32.500 -0.067 0.000 1.226 63 K HN 0.348 nan 8.250 nan 0.000 0.437 64 V N 4.442 124.238 119.914 -0.197 0.000 2.495 64 V HA 0.410 4.530 4.120 -0.000 0.000 0.298 64 V C -0.252 175.864 176.094 0.037 0.000 1.031 64 V CA -0.913 61.343 62.300 -0.074 0.000 0.871 64 V CB 1.308 33.092 31.823 -0.066 0.000 0.988 64 V HN 0.664 nan 8.190 nan 0.000 0.432 65 L N 2.889 124.139 121.223 0.046 0.000 2.352 65 L HA 0.628 4.968 4.340 -0.000 0.000 0.269 65 L C 1.389 178.300 176.870 0.068 0.000 1.034 65 L CA -0.424 54.449 54.840 0.055 0.000 0.806 65 L CB 1.181 43.261 42.059 0.035 0.000 1.244 65 L HN 0.772 nan 8.230 nan 0.000 0.447 66 G N -0.097 108.739 108.800 0.060 0.000 3.371 66 G HA2 0.025 3.985 3.960 -0.000 0.000 0.248 66 G HA3 0.025 3.985 3.960 -0.000 0.000 0.248 66 G C 0.380 175.301 174.900 0.035 0.000 1.161 66 G CA -0.039 45.093 45.100 0.053 0.000 0.796 66 G HN 0.429 nan 8.290 nan 0.000 0.539 67 S N 0.390 116.108 115.700 0.030 0.000 2.499 67 S HA 0.606 5.076 4.470 -0.000 0.000 0.275 67 S C 0.666 175.276 174.600 0.017 0.000 1.257 67 S CA 0.711 58.923 58.200 0.020 0.000 1.050 67 S CB 0.638 63.849 63.200 0.017 0.000 0.937 67 S HN 1.261 nan 8.310 nan 0.000 0.490 68 G N 2.089 110.896 108.800 0.011 0.000 2.462 68 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.685 68 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.685 68 G C -1.499 173.404 174.900 0.005 0.000 1.295 68 G CA -0.692 44.411 45.100 0.005 0.000 0.941 68 G HN 0.857 nan 8.290 nan 0.000 0.554 69 V N 0.316 120.229 119.914 -0.002 0.000 2.409 69 V HA 0.712 4.832 4.120 -0.000 0.000 0.291 69 V C -0.132 175.960 176.094 -0.003 0.000 1.020 69 V CA -0.694 61.605 62.300 -0.002 0.000 0.848 69 V CB 1.360 33.179 31.823 -0.006 0.000 0.990 69 V HN 1.054 nan 8.190 nan 0.000 0.430 70 L N 4.681 125.906 121.223 0.003 0.000 2.325 70 L HA 0.528 4.868 4.340 -0.000 0.000 0.281 70 L C 0.530 177.401 176.870 0.002 0.000 1.004 70 L CA 0.700 55.543 54.840 0.005 0.000 0.823 70 L CB 1.742 43.812 42.059 0.017 0.000 1.236 70 L HN 0.732 nan 8.230 nan 0.000 0.415 71 Q N 2.475 122.275 119.800 0.000 0.000 2.477 71 Q HA 0.232 4.572 4.340 -0.000 0.000 0.252 71 Q C -0.165 175.836 176.000 0.002 0.000 0.869 71 Q CA -0.141 55.661 55.803 -0.001 0.000 0.969 71 Q CB 0.576 29.312 28.738 -0.003 0.000 1.144 71 Q HN 0.530 nan 8.270 nan 0.000 0.577 72 K N 2.432 122.835 120.400 0.005 0.000 2.489 72 K HA -0.048 4.272 4.320 -0.000 0.000 0.278 72 K C -0.440 176.167 176.600 0.011 0.000 1.000 72 K CA 0.192 56.485 56.287 0.009 0.000 1.012 72 K CB 0.284 32.792 32.500 0.014 0.000 0.903 72 K HN 0.000 nan 8.250 nan 0.000 0.485 73 D N 3.706 124.112 120.400 0.010 0.000 2.508 73 D HA 0.087 4.727 4.640 -0.000 0.000 0.224 73 D C -0.661 175.648 176.300 0.016 0.000 1.171 73 D CA -0.451 53.555 54.000 0.009 0.000 1.006 73 D CB 0.053 40.856 40.800 0.005 0.000 1.073 73 D HN 0.233 nan 8.370 nan 0.000 0.513 74 V N 0.467 120.395 119.914 0.023 0.000 2.815 74 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 74 V C 0.192 176.310 176.094 0.039 0.000 1.064 74 V CA -0.785 61.536 62.300 0.035 0.000 0.952 74 V CB 1.807 33.657 31.823 0.045 0.000 1.020 74 V HN 0.230 nan 8.190 nan 0.000 0.439 75 T N 3.027 117.610 114.554 0.049 0.000 2.837 75 T HA 0.670 5.020 4.350 -0.000 0.000 0.285 75 T C -0.256 174.500 174.700 0.094 0.000 0.984 75 T CA -0.307 61.828 62.100 0.058 0.000 1.049 75 T CB 1.306 70.208 68.868 0.056 0.000 0.947 75 T HN 0.760 nan 8.240 nan 0.000 0.472 76 V N 1.906 121.893 119.914 0.122 0.000 2.604 76 V HA 0.823 4.943 4.120 -0.000 0.000 0.305 76 V C -0.155 176.123 176.094 0.305 0.000 1.043 76 V CA -1.056 61.368 62.300 0.206 0.000 0.888 76 V CB 1.672 33.655 31.823 0.268 0.000 0.995 76 V HN 1.082 nan 8.190 nan 0.000 0.429 77 A N 3.318 126.296 122.820 0.263 0.000 2.335 77 A HA 0.988 5.308 4.320 -0.000 0.000 0.304 77 A C -0.306 177.334 177.584 0.093 0.000 1.118 77 A CA -0.086 52.098 52.037 0.246 0.000 0.757 77 A CB 1.420 20.537 19.000 0.196 0.000 1.188 77 A HN 1.532 nan 8.150 nan 0.000 0.460 78 A N 1.623 124.408 122.820 -0.059 0.000 2.566 78 A HA 0.654 4.974 4.320 -0.000 0.000 0.292 78 A C 0.610 178.046 177.584 -0.247 0.000 1.112 78 A CA -0.194 51.649 52.037 -0.324 0.000 0.707 78 A CB 0.419 18.934 19.000 -0.808 0.000 1.302 78 A HN 1.160 nan 8.150 nan 0.000 0.409 79 V N 0.159 119.953 119.914 -0.200 0.000 2.490 79 V HA -0.002 4.118 4.120 -0.000 0.000 0.250 79 V C 0.674 176.701 176.094 -0.112 0.000 1.061 79 V CA 2.655 64.887 62.300 -0.114 0.000 1.064 79 V CB -0.704 31.069 31.823 -0.084 0.000 0.670 79 V HN 0.928 nan 8.190 nan 0.000 0.461 80 D N -2.880 117.375 120.400 -0.241 0.000 2.648 80 D HA 0.451 5.091 4.640 -0.000 0.000 0.244 80 D C -1.640 174.428 176.300 -0.387 0.000 1.244 80 D CA -0.551 53.352 54.000 -0.161 0.000 0.772 80 D CB 1.506 42.283 40.800 -0.038 0.000 1.379 80 D HN -0.065 nan 8.370 nan 0.000 0.428 81 F N 0.685 120.645 119.950 0.016 0.000 2.565 81 F HA 0.445 4.972 4.527 0.000 0.000 0.313 81 F C 0.881 176.690 175.800 0.014 0.000 1.091 81 F CA -0.807 57.202 58.000 0.016 0.000 0.915 81 F CB 2.044 41.052 39.000 0.014 0.000 1.208 81 F HN 0.255 nan 8.300 nan 0.000 0.453 82 S N 0.589 116.409 115.700 0.199 0.000 2.606 82 S HA 0.303 4.773 4.470 -0.000 0.000 0.257 82 S C 1.278 175.951 174.600 0.122 0.000 1.327 82 S CA -0.110 58.162 58.200 0.120 0.000 0.984 82 S CB 0.927 64.177 63.200 0.085 0.000 0.941 82 S HN 0.923 nan 8.310 nan 0.000 0.576 83 G N 0.039 108.884 108.800 0.074 0.000 2.421 83 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.217 83 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.217 83 G C 1.212 176.134 174.900 0.037 0.000 1.143 83 G CA 0.956 46.086 45.100 0.050 0.000 0.784 83 G HN 0.748 nan 8.290 nan 0.000 0.541 84 T N 1.628 116.207 114.554 0.043 0.000 2.812 84 T HA 0.089 4.439 4.350 -0.000 0.000 0.264 84 T C 2.776 177.500 174.700 0.040 0.000 1.042 84 T CA 1.241 63.361 62.100 0.033 0.000 1.140 84 T CB -0.251 68.636 68.868 0.032 0.000 0.870 84 T HN 0.331 nan 8.240 nan 0.000 0.445 85 A N 1.253 124.119 122.820 0.077 0.000 2.015 85 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 85 A C 2.088 179.706 177.584 0.058 0.000 1.163 85 A CA 1.468 53.571 52.037 0.110 0.000 0.646 85 A CB -0.449 18.673 19.000 0.204 0.000 0.806 85 A HN 0.570 nan 8.150 nan 0.000 0.448 86 E N -1.209 118.996 120.200 0.008 0.000 2.435 86 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 86 E C 1.408 177.940 176.600 -0.113 0.000 1.029 86 E CA 1.054 57.358 56.400 -0.159 0.000 0.865 86 E CB 0.131 29.742 29.700 -0.149 0.000 0.833 86 E HN 0.514 nan 8.360 nan 0.000 0.510 87 T N -0.087 114.439 114.554 -0.047 0.000 3.033 87 T HA 0.071 4.421 4.350 -0.000 0.000 0.248 87 T C 1.509 176.192 174.700 -0.029 0.000 1.040 87 T CA 0.208 62.286 62.100 -0.037 0.000 1.133 87 T CB 0.149 69.006 68.868 -0.018 0.000 0.895 87 T HN 0.033 nan 8.240 nan 0.000 0.465 88 K N 0.886 121.278 120.400 -0.014 0.000 2.097 88 K HA 0.078 4.398 4.320 -0.000 0.000 0.205 88 K C 2.032 178.624 176.600 -0.013 0.000 1.050 88 K CA 1.004 57.288 56.287 -0.006 0.000 0.938 88 K CB -0.172 32.335 32.500 0.011 0.000 0.718 88 K HN 0.348 nan 8.250 nan 0.000 0.442 89 I N 1.125 121.679 120.570 -0.027 0.000 2.206 89 I HA -0.223 3.947 4.170 -0.000 0.000 0.239 89 I C 1.640 177.724 176.117 -0.055 0.000 1.078 89 I CA 0.954 62.232 61.300 -0.036 0.000 1.367 89 I CB -0.353 37.612 38.000 -0.057 0.000 1.078 89 I HN 0.039 nan 8.210 nan 0.000 0.413 90 D N 0.877 121.224 120.400 -0.089 0.000 2.292 90 D HA -0.234 4.406 4.640 -0.000 0.000 0.205 90 D C 2.162 178.433 176.300 -0.048 0.000 0.994 90 D CA 1.229 55.181 54.000 -0.080 0.000 0.897 90 D CB -0.174 40.570 40.800 -0.092 0.000 0.907 90 D HN 0.496 nan 8.370 nan 0.000 0.467 91 Q N -0.388 119.390 119.800 -0.036 0.000 2.016 91 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 91 Q C 2.298 178.287 176.000 -0.018 0.000 0.978 91 Q CA 1.488 57.277 55.803 -0.024 0.000 0.833 91 Q CB 0.093 28.821 28.738 -0.018 0.000 0.895 91 Q HN 0.370 nan 8.270 nan 0.000 0.427 92 V N -3.999 115.905 119.914 -0.015 0.000 3.647 92 V HA 0.414 4.534 4.120 -0.000 0.000 0.279 92 V C 0.667 176.756 176.094 -0.008 0.000 1.314 92 V CA 0.851 63.146 62.300 -0.009 0.000 1.125 92 V CB 0.437 32.258 31.823 -0.004 0.000 0.907 92 V HN 0.357 nan 8.190 nan 0.000 0.434 93 G N 0.059 108.850 108.800 -0.015 0.000 3.331 93 G HA2 0.462 4.422 3.960 -0.000 0.000 0.153 93 G HA3 0.462 4.422 3.960 -0.000 0.000 0.153 93 G C -0.921 173.964 174.900 -0.025 0.000 1.216 93 G CA 0.386 45.479 45.100 -0.011 0.000 1.426 93 G HN 0.493 nan 8.290 nan 0.000 0.705 94 E N -0.861 119.321 120.200 -0.030 0.000 2.400 94 E HA 0.558 4.908 4.350 -0.000 0.000 0.285 94 E C -1.580 174.968 176.600 -0.085 0.000 1.005 94 E CA -0.678 55.688 56.400 -0.057 0.000 0.816 94 E CB 1.837 31.516 29.700 -0.034 0.000 1.220 94 E HN 0.892 nan 8.360 nan 0.000 0.426 95 A N 3.047 125.749 122.820 -0.197 0.000 2.273 95 A HA 0.674 4.994 4.320 -0.000 0.000 0.315 95 A C -1.136 176.294 177.584 -0.255 0.000 1.256 95 A CA -0.478 51.317 52.037 -0.403 0.000 0.851 95 A CB 1.053 19.485 19.000 -0.946 0.000 1.172 95 A HN 0.263 nan 8.150 nan 0.000 0.508 96 V N 2.102 122.013 119.914 -0.005 0.000 2.823 96 V HA 0.548 4.668 4.120 -0.000 0.000 0.312 96 V C 0.655 176.883 176.094 0.224 0.000 1.072 96 V CA -0.465 61.883 62.300 0.080 0.000 0.937 96 V CB 2.159 34.024 31.823 0.069 0.000 1.013 96 V HN 1.098 nan 8.190 nan 0.000 0.430 97 S N 3.362 119.154 115.700 0.154 0.000 2.549 97 S HA 0.179 4.649 4.470 -0.000 0.000 0.283 97 S C 0.859 175.499 174.600 0.066 0.000 1.320 97 S CA -0.290 57.995 58.200 0.140 0.000 1.058 97 S CB 0.709 63.953 63.200 0.074 0.000 0.882 97 S HN 0.614 nan 8.310 nan 0.000 0.498 98 L N 2.625 123.866 121.223 0.031 0.000 2.261 98 L HA -0.032 4.308 4.340 -0.000 0.000 0.216 98 L C 2.311 179.094 176.870 -0.144 0.000 1.114 98 L CA 1.783 56.593 54.840 -0.048 0.000 0.777 98 L CB -0.805 41.215 42.059 -0.064 0.000 0.910 98 L HN 0.876 nan 8.230 nan 0.000 0.440 99 E N -1.572 118.570 120.200 -0.097 0.000 2.347 99 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 99 E C 2.041 178.574 176.600 -0.112 0.000 1.008 99 E CA 0.725 57.052 56.400 -0.121 0.000 0.852 99 E CB 0.057 29.714 29.700 -0.072 0.000 0.783 99 E HN 0.621 nan 8.360 nan 0.000 0.505 100 Q N -0.408 119.351 119.800 -0.069 0.000 2.200 100 Q HA 0.116 4.456 4.340 -0.000 0.000 0.197 100 Q C 2.284 178.258 176.000 -0.044 0.000 0.953 100 Q CA 0.669 56.446 55.803 -0.044 0.000 0.851 100 Q CB 0.032 28.766 28.738 -0.007 0.000 0.938 100 Q HN 0.234 nan 8.270 nan 0.000 0.488 101 A N 1.408 124.210 122.820 -0.029 0.000 1.958 101 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 101 A C 2.029 179.598 177.584 -0.026 0.000 1.178 101 A CA 1.326 53.384 52.037 0.035 0.000 0.642 101 A CB -0.793 18.275 19.000 0.113 0.000 0.816 101 A HN 0.326 nan 8.150 nan 0.000 0.453 102 I N -0.883 119.502 120.570 -0.309 0.000 2.163 102 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 102 I C 2.616 178.641 176.117 -0.152 0.000 1.085 102 I CA 1.944 62.954 61.300 -0.483 0.000 1.347 102 I CB -0.257 37.362 38.000 -0.635 0.000 1.044 102 I HN 0.549 nan 8.210 nan 0.000 0.408 103 E N 0.679 120.815 120.200 -0.106 0.000 2.274 103 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 103 E C 1.549 178.154 176.600 0.008 0.000 0.996 103 E CA 0.941 57.316 56.400 -0.041 0.000 0.840 103 E CB 0.167 29.842 29.700 -0.042 0.000 0.772 103 E HN 0.465 nan 8.360 nan 0.000 0.491 104 N N 0.503 119.221 118.700 0.029 0.000 2.402 104 N HA -0.056 4.684 4.740 -0.000 0.000 0.174 104 N C 0.280 175.847 175.510 0.094 0.000 1.027 104 N CA 0.519 53.601 53.050 0.054 0.000 0.891 104 N CB 0.278 38.796 38.487 0.051 0.000 1.016 104 N HN 0.009 nan 8.380 nan 0.000 0.439 105 N N 0.648 119.443 118.700 0.158 0.000 2.733 105 N HA 0.201 4.941 4.740 -0.000 0.000 0.271 105 N C -2.251 173.474 175.510 0.360 0.000 1.720 105 N CA -1.721 51.464 53.050 0.225 0.000 0.803 105 N CB 0.937 39.574 38.487 0.250 0.000 1.208 105 N HN -0.072 nan 8.380 nan 0.000 0.498 106 P HA -0.089 nan 4.420 nan 0.000 0.223 106 P C 0.377 177.908 177.300 0.385 0.000 1.144 106 P CA 1.044 64.344 63.100 0.333 0.000 0.783 106 P CB 0.648 32.441 31.700 0.155 0.000 0.771 107 E N -0.398 119.937 120.200 0.226 0.000 2.371 107 E HA 0.184 4.534 4.350 -0.000 0.000 0.194 107 E C 1.291 177.871 176.600 -0.034 0.000 1.012 107 E CA 0.681 57.141 56.400 0.100 0.000 0.860 107 E CB -0.978 28.762 29.700 0.067 0.000 0.811 107 E HN 0.233 nan 8.360 nan 0.000 0.502 108 G N 1.401 110.165 108.800 -0.061 0.000 2.351 108 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.297 108 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.297 108 G C -0.140 174.610 174.900 -0.251 0.000 1.054 108 G CA 0.449 45.269 45.100 -0.466 0.000 1.123 108 G HN 0.272 nan 8.290 nan 0.000 0.512 109 S N 0.596 116.258 115.700 -0.065 0.000 2.503 109 S HA 0.718 5.188 4.470 -0.000 0.000 0.301 109 S C 0.207 174.884 174.600 0.128 0.000 1.087 109 S CA -0.434 57.773 58.200 0.012 0.000 1.042 109 S CB 1.476 64.756 63.200 0.134 0.000 1.043 109 S HN 0.946 nan 8.310 nan 0.000 0.489 110 H N -0.997 118.039 119.070 -0.057 0.000 2.765 110 H HA -0.113 4.443 4.556 -0.000 0.000 0.332 110 H C -0.752 174.555 175.328 -0.036 0.000 1.180 110 H CA 0.756 56.783 56.048 -0.035 0.000 1.142 110 H CB -1.469 28.285 29.762 -0.012 0.000 1.576 110 H HN 0.734 nan 8.280 nan 0.000 0.420 111 V N 1.157 121.064 119.914 -0.013 0.000 2.686 111 V HA 0.630 4.750 4.120 -0.000 0.000 0.306 111 V C -0.518 175.548 176.094 -0.046 0.000 1.065 111 V CA -0.955 61.329 62.300 -0.027 0.000 0.894 111 V CB 2.579 34.343 31.823 -0.097 0.000 1.004 111 V HN 0.395 nan 8.190 nan 0.000 0.424 112 R N 4.446 124.941 120.500 -0.009 0.000 2.393 112 R HA 0.752 5.092 4.340 -0.000 0.000 0.310 112 R C -1.559 174.738 176.300 -0.006 0.000 0.968 112 R CA -0.324 55.770 56.100 -0.010 0.000 0.867 112 R CB 1.856 32.169 30.300 0.021 0.000 1.124 112 R HN 0.645 nan 8.270 nan 0.000 0.450 113 V N 6.535 126.433 119.914 -0.026 0.000 2.370 113 V HA 0.449 4.569 4.120 -0.000 0.000 0.279 113 V C -0.141 175.946 176.094 -0.012 0.000 1.029 113 V CA -0.632 61.657 62.300 -0.018 0.000 0.870 113 V CB 1.225 33.025 31.823 -0.038 0.000 0.984 113 V HN 0.617 nan 8.190 nan 0.000 0.451 114 I N 5.706 126.284 120.570 0.013 0.000 2.646 114 I HA 0.731 4.901 4.170 -0.000 0.000 0.299 114 I C 0.049 176.181 176.117 0.024 0.000 1.036 114 I CA -0.574 60.745 61.300 0.030 0.000 1.074 114 I CB 2.244 40.291 38.000 0.079 0.000 1.258 114 I HN 0.826 nan 8.210 nan 0.000 0.430 115 R N 0.000 120.519 120.500 0.032 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.116 56.100 0.027 0.000 0.921 115 R CB 0.000 30.306 30.300 0.010 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535