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 3cme_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 0.004 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 K N 1.749 122.155 120.400 0.010 0.000 2.126 2 K HA 0.567 4.887 4.320 -0.000 0.000 0.257 2 K C 0.919 177.524 176.600 0.009 0.000 1.007 2 K CA -0.599 55.696 56.287 0.013 0.000 0.928 2 K CB 1.006 33.522 32.500 0.027 0.000 1.013 2 K HN 0.669 nan 8.250 nan 0.000 0.473 3 T N 0.242 114.801 114.554 0.009 0.000 3.004 3 T HA -0.058 4.292 4.350 -0.000 0.000 0.243 3 T C 0.603 175.307 174.700 0.008 0.000 1.020 3 T CA 0.353 62.456 62.100 0.006 0.000 1.145 3 T CB -0.123 68.747 68.868 0.004 0.000 0.876 3 T HN 0.490 nan 8.240 nan 0.000 0.449 4 N N 2.496 121.203 118.700 0.011 0.000 2.438 4 N HA 0.073 4.813 4.740 -0.000 0.000 0.267 4 N C -2.149 173.367 175.510 0.009 0.000 1.222 4 N CA -1.668 51.389 53.050 0.011 0.000 0.930 4 N CB 1.434 39.931 38.487 0.015 0.000 1.083 4 N HN 0.001 nan 8.380 nan 0.000 0.476 5 P HA -0.100 nan 4.420 nan 0.000 0.216 5 P C 0.985 178.285 177.300 0.000 0.000 1.150 5 P CA 1.303 64.405 63.100 0.003 0.000 0.837 5 P CB 0.278 31.978 31.700 0.001 0.000 0.786 6 R N -0.797 119.703 120.500 0.000 0.000 2.081 6 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 6 R C 2.165 178.461 176.300 -0.007 0.000 1.131 6 R CA 1.049 57.146 56.100 -0.004 0.000 0.960 6 R CB -1.560 28.740 30.300 -0.001 0.000 0.856 6 R HN 0.201 nan 8.270 nan 0.000 0.436 7 L N 1.224 122.448 121.223 0.001 0.000 2.265 7 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 7 L C 1.928 178.799 176.870 0.002 0.000 1.117 7 L CA 1.542 56.384 54.840 0.003 0.000 0.782 7 L CB -0.143 41.931 42.059 0.025 0.000 0.914 7 L HN 0.017 nan 8.230 nan 0.000 0.441 8 S N -1.185 114.516 115.700 0.002 0.000 2.325 8 S HA -0.114 4.356 4.470 -0.000 0.000 0.214 8 S C 1.923 176.518 174.600 -0.007 0.000 1.031 8 S CA 1.246 59.447 58.200 0.002 0.000 0.972 8 S CB -0.340 62.861 63.200 0.003 0.000 0.908 8 S HN 0.553 nan 8.310 nan 0.000 0.453 9 S N 2.486 118.179 115.700 -0.011 0.000 2.359 9 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 9 S C 1.848 176.429 174.600 -0.031 0.000 1.039 9 S CA 1.412 59.600 58.200 -0.019 0.000 1.042 9 S CB -0.826 62.362 63.200 -0.020 0.000 0.915 9 S HN 0.343 nan 8.310 nan 0.000 0.439 10 L N 2.292 123.493 121.223 -0.037 0.000 1.976 10 L HA -0.169 4.171 4.340 -0.000 0.000 0.223 10 L C 2.048 178.882 176.870 -0.060 0.000 1.081 10 L CA 1.791 56.595 54.840 -0.060 0.000 0.784 10 L CB -0.963 41.061 42.059 -0.058 0.000 0.896 10 L HN 0.339 nan 8.230 nan 0.000 0.438 11 I N -0.438 120.110 120.570 -0.037 0.000 2.194 11 I HA -0.362 3.808 4.170 -0.000 0.000 0.246 11 I C 2.595 178.703 176.117 -0.015 0.000 1.093 11 I CA 1.294 62.581 61.300 -0.022 0.000 1.355 11 I CB -0.821 37.177 38.000 -0.003 0.000 1.046 11 I HN 0.506 nan 8.210 nan 0.000 0.413 12 A N 1.037 123.848 122.820 -0.015 0.000 1.834 12 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 12 A C 2.013 179.587 177.584 -0.017 0.000 1.203 12 A CA 2.233 54.264 52.037 -0.010 0.000 0.621 12 A CB -0.860 18.134 19.000 -0.010 0.000 0.841 12 A HN 0.359 nan 8.150 nan 0.000 0.446 13 D N 0.051 120.430 120.400 -0.035 0.000 2.160 13 D HA -0.212 4.428 4.640 -0.000 0.000 0.189 13 D C 1.932 178.196 176.300 -0.059 0.000 1.003 13 D CA 1.541 55.510 54.000 -0.051 0.000 0.846 13 D CB -0.741 40.011 40.800 -0.079 0.000 0.949 13 D HN 0.405 nan 8.370 nan 0.000 0.446 14 L N 0.511 121.683 121.223 -0.086 0.000 2.103 14 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 14 L C 2.464 179.361 176.870 0.045 0.000 1.080 14 L CA 1.551 56.351 54.840 -0.068 0.000 0.764 14 L CB -0.256 41.776 42.059 -0.044 0.000 0.890 14 L HN 0.095 nan 8.230 nan 0.000 0.435 15 K N -1.134 119.286 120.400 0.032 0.000 2.001 15 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 15 K C 2.339 178.971 176.600 0.054 0.000 1.048 15 K CA 1.526 57.843 56.287 0.050 0.000 0.932 15 K CB -0.299 32.219 32.500 0.031 0.000 0.715 15 K HN 0.146 nan 8.250 nan 0.000 0.437 16 S N 0.819 116.538 115.700 0.032 0.000 2.365 16 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 16 S C 2.101 176.736 174.600 0.057 0.000 1.039 16 S CA 1.513 59.733 58.200 0.032 0.000 1.033 16 S CB -0.296 62.911 63.200 0.013 0.000 0.887 16 S HN 0.379 nan 8.310 nan 0.000 0.447 17 A N 1.433 124.293 122.820 0.067 0.000 1.883 17 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 17 A C 2.489 180.206 177.584 0.222 0.000 1.186 17 A CA 2.074 54.195 52.037 0.140 0.000 0.624 17 A CB -1.481 17.581 19.000 0.103 0.000 0.822 17 A HN 0.867 nan 8.150 nan 0.000 0.444 18 A N -0.833 122.125 122.820 0.229 0.000 2.070 18 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 18 A C 2.230 179.869 177.584 0.093 0.000 1.159 18 A CA 1.520 53.665 52.037 0.181 0.000 0.656 18 A CB -0.307 18.796 19.000 0.171 0.000 0.800 18 A HN 0.601 nan 8.150 nan 0.000 0.453 19 R N -1.146 119.400 120.500 0.078 0.000 2.062 19 R HA 0.082 4.422 4.340 -0.000 0.000 0.218 19 R C 2.528 178.854 176.300 0.044 0.000 1.161 19 R CA 1.126 57.255 56.100 0.048 0.000 0.994 19 R CB -0.437 29.886 30.300 0.038 0.000 0.888 19 R HN 0.412 nan 8.270 nan 0.000 0.442 20 S N 1.001 116.730 115.700 0.049 0.000 2.344 20 S HA -0.053 4.417 4.470 -0.000 0.000 0.217 20 S C 1.065 175.694 174.600 0.048 0.000 1.033 20 S CA 0.996 59.221 58.200 0.042 0.000 1.017 20 S CB -0.122 63.102 63.200 0.040 0.000 0.941 20 S HN 0.182 nan 8.310 nan 0.000 0.430 21 S N 0.377 116.120 115.700 0.071 0.000 2.608 21 S HA 0.414 4.884 4.470 -0.000 0.000 0.261 21 S C 0.953 175.584 174.600 0.051 0.000 1.314 21 S CA -0.267 57.977 58.200 0.073 0.000 0.992 21 S CB 0.694 63.967 63.200 0.120 0.000 0.935 21 S HN 0.513 nan 8.310 nan 0.000 0.564 22 G N 0.433 109.248 108.800 0.025 0.000 3.581 22 G HA2 0.443 4.403 3.960 -0.000 0.000 0.255 22 G HA3 0.443 4.403 3.960 -0.000 0.000 0.255 22 G C 0.284 175.155 174.900 -0.047 0.000 1.121 22 G CA -0.463 44.633 45.100 -0.008 0.000 1.739 22 G HN 0.720 nan 8.290 nan 0.000 0.646 23 G N -0.874 107.906 108.800 -0.032 0.000 2.322 23 G HA2 0.519 4.479 3.960 -0.000 0.000 0.309 23 G HA3 0.519 4.479 3.960 -0.000 0.000 0.309 23 G C 0.529 175.356 174.900 -0.121 0.000 1.121 23 G CA 0.236 45.246 45.100 -0.150 0.000 0.886 23 G HN 0.408 nan 8.290 nan 0.000 0.447 24 A N 1.760 124.464 122.820 -0.194 0.000 2.324 24 A HA 0.298 4.618 4.320 -0.000 0.000 0.220 24 A C 2.088 179.590 177.584 -0.138 0.000 1.209 24 A CA 1.072 53.036 52.037 -0.122 0.000 0.918 24 A CB 0.074 19.008 19.000 -0.110 0.000 0.959 24 A HN 1.172 nan 8.150 nan 0.000 0.507 25 V N -4.355 115.384 119.914 -0.291 0.000 2.599 25 V HA -0.076 4.044 4.120 -0.000 0.000 0.245 25 V C 2.058 178.165 176.094 0.021 0.000 1.046 25 V CA 0.920 63.066 62.300 -0.255 0.000 1.065 25 V CB -1.472 30.029 31.823 -0.537 0.000 0.703 25 V HN 0.665 nan 8.190 nan 0.000 0.464 26 W N 1.708 122.999 121.300 -0.014 0.000 2.358 26 W HA 0.054 4.714 4.660 -0.000 0.000 0.303 26 W C 2.606 179.116 176.519 -0.016 0.000 1.208 26 W CA 0.515 57.852 57.345 -0.014 0.000 1.274 26 W CB -0.519 28.936 29.460 -0.008 0.000 1.138 26 W HN 0.374 nan 8.180 nan 0.000 0.515 27 G N -0.468 108.463 108.800 0.219 0.000 2.484 27 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 27 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 27 G C 0.794 175.741 174.900 0.079 0.000 1.130 27 G CA 1.301 46.472 45.100 0.118 0.000 0.784 27 G HN 0.217 nan 8.290 nan 0.000 0.543 28 D N -0.085 120.357 120.400 0.070 0.000 2.084 28 D HA -0.085 4.555 4.640 -0.000 0.000 0.199 28 D C 2.658 178.991 176.300 0.055 0.000 0.981 28 D CA 0.883 54.907 54.000 0.040 0.000 0.841 28 D CB -0.062 40.743 40.800 0.010 0.000 0.997 28 D HN 0.012 nan 8.370 nan 0.000 0.454 29 V N 0.930 120.901 119.914 0.094 0.000 2.439 29 V HA -0.301 3.819 4.120 -0.000 0.000 0.253 29 V C 2.395 178.513 176.094 0.039 0.000 1.074 29 V CA 1.929 64.278 62.300 0.081 0.000 1.076 29 V CB -0.918 31.010 31.823 0.175 0.000 0.664 29 V HN 0.359 nan 8.190 nan 0.000 0.461 30 A N -0.720 122.139 122.820 0.064 0.000 1.898 30 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 30 A C 2.199 179.801 177.584 0.029 0.000 1.181 30 A CA 1.614 53.672 52.037 0.036 0.000 0.620 30 A CB -0.401 18.630 19.000 0.051 0.000 0.819 30 A HN 0.608 nan 8.150 nan 0.000 0.442 31 E N -0.825 119.397 120.200 0.036 0.000 2.110 31 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 31 E C 2.304 178.928 176.600 0.040 0.000 0.988 31 E CA 1.270 57.690 56.400 0.034 0.000 0.804 31 E CB -0.111 29.606 29.700 0.029 0.000 0.745 31 E HN 0.456 nan 8.360 nan 0.000 0.458 32 R N 1.496 122.014 120.500 0.029 0.000 2.066 32 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 32 R C 2.092 178.424 176.300 0.054 0.000 1.131 32 R CA 1.250 57.374 56.100 0.040 0.000 0.955 32 R CB -0.831 29.473 30.300 0.006 0.000 0.851 32 R HN 0.156 nan 8.270 nan 0.000 0.432 33 L N 0.605 121.788 121.223 -0.067 0.000 2.187 33 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 33 L C 2.106 179.080 176.870 0.174 0.000 1.100 33 L CA 1.588 56.341 54.840 -0.145 0.000 0.765 33 L CB -0.462 41.503 42.059 -0.156 0.000 0.904 33 L HN 0.369 nan 8.230 nan 0.000 0.437 34 E N 0.078 120.346 120.200 0.112 0.000 2.347 34 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 34 E C 0.350 177.020 176.600 0.116 0.000 1.008 34 E CA 0.386 56.846 56.400 0.100 0.000 0.852 34 E CB 0.248 29.981 29.700 0.056 0.000 0.783 34 E HN 0.467 nan 8.360 nan 0.000 0.505 35 K N 1.395 121.895 120.400 0.167 0.000 2.118 35 K HA 0.213 4.533 4.320 -0.000 0.000 0.264 35 K C -2.580 174.026 176.600 0.011 0.000 1.000 35 K CA -2.142 54.206 56.287 0.101 0.000 0.929 35 K CB 0.465 33.025 32.500 0.101 0.000 1.021 35 K HN -0.227 nan 8.250 nan 0.000 0.463 36 P HA -0.131 nan 4.420 nan 0.000 0.261 36 P C 0.043 177.074 177.300 -0.449 0.000 1.158 36 P CA 0.550 63.532 63.100 -0.196 0.000 0.758 36 P CB 0.375 32.013 31.700 -0.104 0.000 0.763 37 R N 3.610 123.776 120.500 -0.557 0.000 2.140 37 R HA -0.277 4.063 4.340 -0.000 0.000 0.250 37 R C 2.185 178.293 176.300 -0.319 0.000 1.150 37 R CA 2.229 57.938 56.100 -0.651 0.000 0.966 37 R CB -0.521 29.617 30.300 -0.270 0.000 0.869 37 R HN 0.592 nan 8.270 nan 0.000 0.445 38 R N 0.402 120.796 120.500 -0.178 0.000 2.303 38 R HA -0.076 4.264 4.340 -0.000 0.000 0.225 38 R C 1.698 177.971 176.300 -0.045 0.000 1.114 38 R CA 1.756 57.808 56.100 -0.081 0.000 1.007 38 R CB -0.563 29.703 30.300 -0.056 0.000 0.861 38 R HN 0.287 nan 8.270 nan 0.000 0.471 39 T N -3.042 111.476 114.554 -0.060 0.000 3.044 39 T HA 0.046 4.396 4.350 -0.000 0.000 0.250 39 T C 0.537 175.313 174.700 0.127 0.000 1.081 39 T CA -0.278 61.837 62.100 0.024 0.000 1.040 39 T CB -0.309 68.579 68.868 0.033 0.000 0.962 39 T HN 0.353 nan 8.240 nan 0.000 0.506 40 H N 1.347 120.411 119.070 -0.009 0.000 2.771 40 H HA 0.498 5.054 4.556 -0.000 0.000 0.364 40 H C 0.580 175.899 175.328 -0.016 0.000 1.133 40 H CA -0.569 55.471 56.048 -0.013 0.000 1.423 40 H CB 0.658 30.410 29.762 -0.017 0.000 1.425 40 H HN 0.438 nan 8.280 nan 0.000 0.606 41 A N 2.647 125.517 122.820 0.084 0.000 2.401 41 A HA 0.136 4.456 4.320 -0.000 0.000 0.259 41 A C -0.143 177.449 177.584 0.013 0.000 1.103 41 A CA -0.362 51.692 52.037 0.028 0.000 0.789 41 A CB 0.133 19.128 19.000 -0.007 0.000 1.035 41 A HN 0.817 nan 8.150 nan 0.000 0.491 42 E N 1.737 121.945 120.200 0.013 0.000 2.402 42 E HA 0.441 4.791 4.350 -0.000 0.000 0.244 42 E C -1.338 175.265 176.600 0.006 0.000 0.945 42 E CA -0.383 56.020 56.400 0.005 0.000 0.774 42 E CB 1.668 31.377 29.700 0.014 0.000 1.296 42 E HN 0.409 nan 8.360 nan 0.000 0.414 43 V N 2.084 121.996 119.914 -0.004 0.000 2.628 43 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 43 V C 0.108 176.212 176.094 0.018 0.000 1.045 43 V CA -1.126 61.181 62.300 0.012 0.000 0.905 43 V CB 1.842 33.674 31.823 0.016 0.000 0.997 43 V HN 0.553 nan 8.190 nan 0.000 0.436 44 N N 1.872 120.590 118.700 0.030 0.000 2.466 44 N HA 0.486 5.226 4.740 -0.000 0.000 0.294 44 N C 1.113 176.646 175.510 0.038 0.000 1.129 44 N CA -0.615 52.455 53.050 0.033 0.000 0.931 44 N CB 2.357 40.861 38.487 0.028 0.000 1.193 44 N HN 0.554 nan 8.380 nan 0.000 0.500 45 L N 0.855 122.103 121.223 0.042 0.000 2.034 45 L HA -0.213 4.127 4.340 -0.000 0.000 0.217 45 L C 2.304 179.188 176.870 0.024 0.000 1.077 45 L CA 1.798 56.663 54.840 0.041 0.000 0.769 45 L CB -0.842 41.241 42.059 0.040 0.000 0.890 45 L HN 0.694 nan 8.230 nan 0.000 0.435 46 G N -0.715 108.092 108.800 0.013 0.000 2.516 46 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.221 46 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.221 46 G C 1.801 176.686 174.900 -0.025 0.000 1.107 46 G CA 0.734 45.829 45.100 -0.009 0.000 0.747 46 G HN 0.334 nan 8.290 nan 0.000 0.567 47 R N -0.420 120.087 120.500 0.012 0.000 2.156 47 R HA 0.243 4.583 4.340 -0.000 0.000 0.207 47 R C 2.378 178.715 176.300 0.062 0.000 1.040 47 R CA 0.147 56.274 56.100 0.045 0.000 1.013 47 R CB -0.093 30.275 30.300 0.114 0.000 0.931 47 R HN 0.395 nan 8.270 nan 0.000 0.465 48 I N 0.817 121.422 120.570 0.057 0.000 2.286 48 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 48 I C 2.205 178.337 176.117 0.025 0.000 1.104 48 I CA 1.070 62.411 61.300 0.069 0.000 1.397 48 I CB -0.284 37.758 38.000 0.070 0.000 1.072 48 I HN 0.169 nan 8.210 nan 0.000 0.417 49 E N 1.634 121.830 120.200 -0.005 0.000 2.209 49 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 49 E C 2.176 178.721 176.600 -0.092 0.000 0.993 49 E CA 1.470 57.851 56.400 -0.032 0.000 0.819 49 E CB -0.219 29.462 29.700 -0.031 0.000 0.745 49 E HN 0.284 nan 8.360 nan 0.000 0.477 50 R N -1.603 118.786 120.500 -0.184 0.000 2.173 50 R HA 0.004 4.344 4.340 -0.000 0.000 0.208 50 R C 0.826 176.801 176.300 -0.541 0.000 1.035 50 R CA 0.847 56.694 56.100 -0.423 0.000 1.004 50 R CB 0.101 29.993 30.300 -0.681 0.000 0.917 50 R HN 0.302 nan 8.270 nan 0.000 0.462 51 Y N -1.157 119.152 120.300 0.015 0.000 2.626 51 Y HA 0.453 5.003 4.550 -0.000 0.000 0.248 51 Y C 0.044 175.954 175.900 0.016 0.000 1.147 51 Y CA -0.607 57.501 58.100 0.013 0.000 1.219 51 Y CB 1.248 39.715 38.460 0.011 0.000 1.279 51 Y HN 0.013 nan 8.280 nan 0.000 0.541 52 A N 1.534 124.425 122.820 0.119 0.000 2.312 52 A HA 0.639 4.959 4.320 -0.000 0.000 0.326 52 A C -0.350 177.271 177.584 0.062 0.000 1.172 52 A CA -0.557 51.535 52.037 0.091 0.000 0.821 52 A CB 0.631 19.678 19.000 0.079 0.000 1.166 52 A HN 0.390 nan 8.150 nan 0.000 0.493 53 Q N 1.576 121.412 119.800 0.059 0.000 2.351 53 Q HA 0.620 4.960 4.340 -0.000 0.000 0.273 53 Q C -0.681 175.342 176.000 0.039 0.000 1.077 53 Q CA -0.798 55.031 55.803 0.044 0.000 0.843 53 Q CB 1.408 30.172 28.738 0.044 0.000 1.367 53 Q HN 0.675 nan 8.270 nan 0.000 0.449 54 E N 0.582 120.798 120.200 0.028 0.000 2.409 54 E HA -0.045 4.305 4.350 -0.000 0.000 0.257 54 E C -0.528 176.083 176.600 0.018 0.000 1.150 54 E CA 0.059 56.472 56.400 0.022 0.000 0.942 54 E CB 0.312 30.020 29.700 0.013 0.000 0.979 54 E HN 0.686 nan 8.360 nan 0.000 0.447 55 D N 1.015 121.422 120.400 0.012 0.000 2.955 55 D HA -0.223 4.417 4.640 -0.000 0.000 0.226 55 D C -0.370 175.937 176.300 0.011 0.000 1.178 55 D CA 1.306 55.305 54.000 -0.003 0.000 0.808 55 D CB -0.737 40.044 40.800 -0.032 0.000 1.099 55 D HN 0.487 nan 8.370 nan 0.000 0.421 56 E N 0.433 120.659 120.200 0.044 0.000 2.325 56 E HA 0.218 4.568 4.350 -0.000 0.000 0.248 56 E C -0.865 175.781 176.600 0.077 0.000 0.912 56 E CA -0.378 56.067 56.400 0.074 0.000 0.782 56 E CB 0.829 30.573 29.700 0.073 0.000 1.264 56 E HN -0.166 nan 8.360 nan 0.000 0.417 57 T N 2.950 117.560 114.554 0.092 0.000 2.831 57 T HA 0.040 4.390 4.350 -0.000 0.000 0.291 57 T C 0.222 174.986 174.700 0.107 0.000 0.981 57 T CA -0.086 62.078 62.100 0.106 0.000 1.174 57 T CB 0.426 69.377 68.868 0.138 0.000 0.929 57 T HN 0.204 nan 8.240 nan 0.000 0.532 58 V N 5.231 125.210 119.914 0.108 0.000 2.488 58 V HA 0.211 4.331 4.120 -0.000 0.000 0.277 58 V C 0.401 176.568 176.094 0.122 0.000 1.046 58 V CA -0.473 61.888 62.300 0.103 0.000 0.986 58 V CB 1.198 33.081 31.823 0.099 0.000 0.989 58 V HN 0.621 nan 8.190 nan 0.000 0.475 59 V N 6.069 126.050 119.914 0.112 0.000 2.384 59 V HA 0.392 4.512 4.120 -0.000 0.000 0.287 59 V C -0.203 175.934 176.094 0.070 0.000 1.020 59 V CA -0.428 61.953 62.300 0.136 0.000 0.850 59 V CB 2.031 33.984 31.823 0.217 0.000 0.987 59 V HN 0.616 nan 8.190 nan 0.000 0.436 60 V N 8.488 128.416 119.914 0.024 0.000 2.334 60 V HA 0.364 4.484 4.120 -0.000 0.000 0.281 60 V C -1.788 174.270 176.094 -0.060 0.000 1.016 60 V CA -1.464 60.817 62.300 -0.031 0.000 0.832 60 V CB 2.236 34.007 31.823 -0.088 0.000 0.999 60 V HN 0.775 nan 8.190 nan 0.000 0.439 61 P HA 0.252 nan 4.420 nan 0.000 0.228 61 P C 0.384 177.591 177.300 -0.155 0.000 1.748 61 P CA 0.619 63.664 63.100 -0.092 0.000 0.909 61 P CB 0.489 32.153 31.700 -0.059 0.000 1.882 62 G N 0.035 108.746 108.800 -0.149 0.000 2.818 62 G HA2 0.228 4.188 3.960 -0.000 0.000 0.109 62 G HA3 0.228 4.188 3.960 -0.000 0.000 0.109 62 G C -1.586 173.225 174.900 -0.149 0.000 1.206 62 G CA -0.385 44.638 45.100 -0.129 0.000 1.243 62 G HN 0.249 nan 8.290 nan 0.000 0.609 63 K N 0.007 120.334 120.400 -0.122 0.000 2.422 63 K HA 0.668 4.988 4.320 -0.000 0.000 0.251 63 K C -1.396 175.108 176.600 -0.160 0.000 0.933 63 K CA -0.578 55.609 56.287 -0.168 0.000 0.798 63 K CB 2.568 35.021 32.500 -0.078 0.000 1.238 63 K HN 0.286 nan 8.250 nan 0.000 0.428 64 V N 5.221 124.991 119.914 -0.239 0.000 2.407 64 V HA 0.378 4.498 4.120 -0.000 0.000 0.278 64 V C -0.021 176.073 176.094 -0.000 0.000 1.037 64 V CA -0.765 61.465 62.300 -0.116 0.000 0.900 64 V CB 1.040 32.786 31.823 -0.128 0.000 0.983 64 V HN 0.660 nan 8.190 nan 0.000 0.459 65 L N 3.039 124.275 121.223 0.021 0.000 2.334 65 L HA 0.587 4.927 4.340 -0.000 0.000 0.270 65 L C 1.527 178.428 176.870 0.052 0.000 1.018 65 L CA -0.430 54.433 54.840 0.039 0.000 0.811 65 L CB 1.370 43.444 42.059 0.025 0.000 1.271 65 L HN 0.736 nan 8.230 nan 0.000 0.443 66 G N -0.203 108.627 108.800 0.050 0.000 2.920 66 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.208 66 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.208 66 G C 0.664 175.584 174.900 0.033 0.000 1.159 66 G CA 0.012 45.140 45.100 0.046 0.000 0.784 66 G HN 0.470 nan 8.290 nan 0.000 0.535 67 S N -0.168 115.549 115.700 0.028 0.000 2.579 67 S HA 0.513 4.983 4.470 -0.000 0.000 0.275 67 S C 0.853 175.465 174.600 0.020 0.000 1.345 67 S CA 0.839 59.051 58.200 0.021 0.000 1.031 67 S CB 0.235 63.446 63.200 0.019 0.000 0.892 67 S HN 1.674 nan 8.310 nan 0.000 0.529 68 G N 1.235 110.044 108.800 0.014 0.000 2.757 68 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.638 68 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.638 68 G C -1.052 173.854 174.900 0.009 0.000 1.344 68 G CA -0.425 44.681 45.100 0.009 0.000 0.855 68 G HN 1.408 nan 8.290 nan 0.000 0.537 69 V N 0.337 120.252 119.914 0.002 0.000 2.448 69 V HA 0.678 4.798 4.120 -0.000 0.000 0.295 69 V C 0.060 176.154 176.094 0.000 0.000 1.025 69 V CA -0.636 61.665 62.300 0.002 0.000 0.859 69 V CB 1.440 33.261 31.823 -0.003 0.000 0.988 69 V HN 1.147 nan 8.190 nan 0.000 0.431 70 L N 4.659 125.886 121.223 0.007 0.000 2.298 70 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 70 L C 0.602 177.476 176.870 0.006 0.000 1.013 70 L CA 0.685 55.530 54.840 0.009 0.000 0.824 70 L CB 1.581 43.653 42.059 0.023 0.000 1.221 70 L HN 0.722 nan 8.230 nan 0.000 0.418 71 Q N 2.724 122.524 119.800 0.001 0.000 2.378 71 Q HA 0.199 4.539 4.340 -0.000 0.000 0.229 71 Q C -0.042 175.959 176.000 0.002 0.000 0.882 71 Q CA -0.018 55.785 55.803 0.000 0.000 0.936 71 Q CB 0.684 29.419 28.738 -0.004 0.000 1.092 71 Q HN 0.602 nan 8.270 nan 0.000 0.535 72 K N 1.601 122.004 120.400 0.005 0.000 2.234 72 K HA 0.002 4.322 4.320 -0.000 0.000 0.251 72 K C -0.247 176.360 176.600 0.012 0.000 1.011 72 K CA 0.238 56.530 56.287 0.008 0.000 0.889 72 K CB 0.297 32.804 32.500 0.012 0.000 1.011 72 K HN -0.137 nan 8.250 nan 0.000 0.505 73 D N 1.589 121.997 120.400 0.013 0.000 2.590 73 D HA 0.162 4.802 4.640 -0.000 0.000 0.280 73 D C -1.039 175.273 176.300 0.020 0.000 1.197 73 D CA -0.561 53.447 54.000 0.013 0.000 0.967 73 D CB 0.095 40.899 40.800 0.007 0.000 0.987 73 D HN 0.285 nan 8.370 nan 0.000 0.508 74 V N -0.536 119.395 119.914 0.029 0.000 2.769 74 V HA 0.670 4.790 4.120 -0.000 0.000 0.312 74 V C 0.427 176.550 176.094 0.049 0.000 1.058 74 V CA -0.764 61.561 62.300 0.042 0.000 0.952 74 V CB 1.758 33.612 31.823 0.052 0.000 1.019 74 V HN 0.152 nan 8.190 nan 0.000 0.445 75 T N 3.099 117.688 114.554 0.059 0.000 2.910 75 T HA 0.420 4.770 4.350 -0.000 0.000 0.323 75 T C -0.164 174.600 174.700 0.107 0.000 1.091 75 T CA -0.071 62.069 62.100 0.067 0.000 0.960 75 T CB 0.484 69.389 68.868 0.061 0.000 1.024 75 T HN 0.622 nan 8.240 nan 0.000 0.509 76 V N 4.000 123.997 119.914 0.138 0.000 2.427 76 V HA 0.570 4.689 4.120 -0.000 0.000 0.268 76 V C 0.716 176.996 176.094 0.310 0.000 1.046 76 V CA -0.523 61.902 62.300 0.208 0.000 0.970 76 V CB 0.367 32.344 31.823 0.258 0.000 1.001 76 V HN 0.965 nan 8.190 nan 0.000 0.476 77 A N 4.540 127.507 122.820 0.245 0.000 0.000 77 A HA 1.063 5.383 4.320 -0.000 0.000 0.000 77 A C 0.112 177.788 177.584 0.154 0.000 0.000 77 A CA 0.096 52.288 52.037 0.259 0.000 0.000 77 A CB 1.551 20.661 19.000 0.184 0.000 0.000 77 A HN 1.662 nan 8.150 nan 0.000 0.000 78 A N -2.210 nan 122.820 nan 0.000 0.000 78 A HA 0.496 4.816 4.320 -0.000 0.000 0.000 78 A C 0.275 177.723 177.584 -0.227 0.000 0.000 78 A CA 0.229 52.043 52.037 -0.372 0.000 0.000 78 A CB -0.577 17.771 19.000 -1.086 0.000 0.000 78 A HN 1.324 nan 8.150 nan 0.000 0.000 79 V N -0.085 119.695 119.914 -0.223 0.000 2.719 79 V HA 0.209 4.329 4.120 -0.000 0.000 0.252 79 V C 0.567 176.609 176.094 -0.086 0.000 1.065 79 V CA 2.411 64.635 62.300 -0.126 0.000 1.086 79 V CB -0.675 31.072 31.823 -0.126 0.000 0.700 79 V HN 0.929 nan 8.190 nan 0.000 0.467 80 D N -2.023 118.267 120.400 -0.183 0.000 2.734 80 D HA 0.379 5.019 4.640 -0.000 0.000 0.224 80 D C -1.586 174.602 176.300 -0.186 0.000 1.222 80 D CA -0.500 53.470 54.000 -0.050 0.000 0.761 80 D CB 1.082 41.884 40.800 0.003 0.000 1.569 80 D HN -0.073 nan 8.370 nan 0.000 0.477 81 F N 1.363 121.316 119.950 0.005 0.000 2.492 81 F HA 0.518 5.045 4.527 -0.000 0.000 0.327 81 F C 1.291 177.096 175.800 0.008 0.000 1.079 81 F CA -0.737 57.268 58.000 0.008 0.000 0.967 81 F CB 1.778 40.782 39.000 0.007 0.000 1.169 81 F HN 0.286 nan 8.300 nan 0.000 0.472 82 S N 0.703 116.511 115.700 0.180 0.000 2.641 82 S HA 0.269 4.739 4.470 -0.000 0.000 0.251 82 S C 1.337 176.006 174.600 0.115 0.000 1.332 82 S CA -0.172 58.094 58.200 0.110 0.000 0.968 82 S CB 0.353 63.599 63.200 0.077 0.000 0.987 82 S HN 0.867 nan 8.310 nan 0.000 0.587 83 G N -0.011 108.831 108.800 0.070 0.000 2.394 83 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.214 83 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.214 83 G C 1.305 176.231 174.900 0.044 0.000 1.176 83 G CA 1.020 46.150 45.100 0.050 0.000 0.786 83 G HN 0.709 nan 8.290 nan 0.000 0.533 84 T N 2.004 116.585 114.554 0.045 0.000 2.595 84 T HA -0.046 4.304 4.350 -0.000 0.000 0.264 84 T C 2.833 177.563 174.700 0.051 0.000 1.058 84 T CA 1.923 64.046 62.100 0.038 0.000 1.166 84 T CB -0.722 68.167 68.868 0.036 0.000 0.863 84 T HN 0.374 nan 8.240 nan 0.000 0.415 85 A N 1.533 124.402 122.820 0.082 0.000 1.894 85 A HA -0.320 4.000 4.320 -0.000 0.000 0.220 85 A C 2.206 179.857 177.584 0.113 0.000 1.237 85 A CA 2.597 54.706 52.037 0.121 0.000 0.660 85 A CB -1.065 18.045 19.000 0.183 0.000 0.835 85 A HN 0.701 nan 8.150 nan 0.000 0.461 86 E N -1.399 118.859 120.200 0.097 0.000 2.130 86 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 86 E C 1.968 178.521 176.600 -0.079 0.000 0.998 86 E CA 1.695 58.041 56.400 -0.091 0.000 0.806 86 E CB -0.183 29.421 29.700 -0.160 0.000 0.738 86 E HN 0.624 nan 8.360 nan 0.000 0.459 87 T N 0.643 115.182 114.554 -0.025 0.000 2.623 87 T HA -0.106 4.244 4.350 -0.000 0.000 0.254 87 T C 1.653 176.345 174.700 -0.013 0.000 1.075 87 T CA 1.319 63.405 62.100 -0.024 0.000 1.177 87 T CB -0.181 68.683 68.868 -0.008 0.000 0.869 87 T HN 0.145 nan 8.240 nan 0.000 0.403 88 K N 0.505 120.909 120.400 0.006 0.000 2.097 88 K HA -0.190 4.130 4.320 -0.000 0.000 0.214 88 K C 2.206 178.812 176.600 0.010 0.000 1.052 88 K CA 1.624 57.918 56.287 0.012 0.000 0.932 88 K CB -0.567 31.948 32.500 0.025 0.000 0.716 88 K HN 0.355 nan 8.250 nan 0.000 0.455 89 I N 1.178 121.756 120.570 0.014 0.000 2.113 89 I HA -0.282 3.888 4.170 -0.000 0.000 0.238 89 I C 1.855 177.962 176.117 -0.017 0.000 1.070 89 I CA 1.332 62.639 61.300 0.012 0.000 1.332 89 I CB -0.316 37.704 38.000 0.033 0.000 1.044 89 I HN 0.158 nan 8.210 nan 0.000 0.402 90 D N 0.549 120.919 120.400 -0.049 0.000 2.190 90 D HA -0.214 4.426 4.640 -0.000 0.000 0.200 90 D C 2.211 178.493 176.300 -0.030 0.000 0.992 90 D CA 1.085 55.053 54.000 -0.053 0.000 0.854 90 D CB -0.264 40.492 40.800 -0.073 0.000 0.936 90 D HN 0.472 nan 8.370 nan 0.000 0.462 91 Q N -0.085 119.702 119.800 -0.021 0.000 2.045 91 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 91 Q C 2.247 178.242 176.000 -0.009 0.000 0.991 91 Q CA 1.854 57.649 55.803 -0.013 0.000 0.851 91 Q CB -0.075 28.658 28.738 -0.007 0.000 0.911 91 Q HN 0.396 nan 8.270 nan 0.000 0.418 92 V N -4.714 115.197 119.914 -0.005 0.000 3.621 92 V HA 0.438 4.558 4.120 -0.000 0.000 0.285 92 V C 0.671 176.766 176.094 0.001 0.000 1.346 92 V CA 0.583 62.883 62.300 -0.001 0.000 1.104 92 V CB 0.534 32.359 31.823 0.003 0.000 0.913 92 V HN 0.310 nan 8.190 nan 0.000 0.432 93 G N 0.384 109.183 108.800 -0.002 0.000 3.111 93 G HA2 0.569 4.529 3.960 -0.000 0.000 0.158 93 G HA3 0.569 4.529 3.960 -0.000 0.000 0.158 93 G C -1.214 173.680 174.900 -0.011 0.000 1.161 93 G CA 0.195 45.296 45.100 0.002 0.000 1.025 93 G HN 0.372 nan 8.290 nan 0.000 0.619 94 E N -0.373 119.821 120.200 -0.009 0.000 2.334 94 E HA 0.549 4.899 4.350 -0.000 0.000 0.280 94 E C -0.766 175.803 176.600 -0.052 0.000 0.899 94 E CA -0.779 55.600 56.400 -0.036 0.000 0.813 94 E CB 1.364 31.052 29.700 -0.022 0.000 1.318 94 E HN 0.733 nan 8.360 nan 0.000 0.399 95 A N 3.482 126.205 122.820 -0.161 0.000 2.362 95 A HA 0.603 4.923 4.320 -0.000 0.000 0.276 95 A C -0.639 176.721 177.584 -0.373 0.000 1.153 95 A CA -0.283 51.537 52.037 -0.362 0.000 0.813 95 A CB 0.858 19.385 19.000 -0.789 0.000 1.081 95 A HN 0.371 nan 8.150 nan 0.000 0.507 96 V N 2.080 121.922 119.914 -0.119 0.000 3.007 96 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 96 V C 0.367 176.592 176.094 0.219 0.000 1.120 96 V CA -0.297 62.003 62.300 -0.001 0.000 0.980 96 V CB 2.549 34.391 31.823 0.032 0.000 1.033 96 V HN 1.136 nan 8.190 nan 0.000 0.429 97 S N 3.132 118.918 115.700 0.144 0.000 2.565 97 S HA 0.329 4.799 4.470 -0.000 0.000 0.274 97 S C 0.757 175.381 174.600 0.040 0.000 1.309 97 S CA -0.450 57.844 58.200 0.158 0.000 1.043 97 S CB 1.034 64.287 63.200 0.088 0.000 0.939 97 S HN 0.479 nan 8.310 nan 0.000 0.504 98 L N 2.135 123.351 121.223 -0.011 0.000 2.351 98 L HA -0.054 4.286 4.340 -0.000 0.000 0.220 98 L C 2.246 178.982 176.870 -0.223 0.000 1.127 98 L CA 1.622 56.370 54.840 -0.153 0.000 0.786 98 L CB -1.356 40.593 42.059 -0.182 0.000 0.914 98 L HN 0.764 nan 8.230 nan 0.000 0.443 99 E N -1.328 118.795 120.200 -0.128 0.000 2.112 99 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 99 E C 2.202 178.735 176.600 -0.112 0.000 0.979 99 E CA 0.722 57.045 56.400 -0.129 0.000 0.814 99 E CB -0.072 29.584 29.700 -0.073 0.000 0.762 99 E HN 0.551 nan 8.360 nan 0.000 0.460 100 Q N 0.193 119.951 119.800 -0.071 0.000 1.994 100 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 100 Q C 2.336 178.304 176.000 -0.053 0.000 0.976 100 Q CA 1.149 56.926 55.803 -0.044 0.000 0.828 100 Q CB -0.296 28.433 28.738 -0.014 0.000 0.894 100 Q HN 0.275 nan 8.270 nan 0.000 0.432 101 A N 1.634 124.420 122.820 -0.056 0.000 1.881 101 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 101 A C 2.110 179.628 177.584 -0.112 0.000 1.215 101 A CA 1.823 53.841 52.037 -0.032 0.000 0.648 101 A CB -1.144 17.835 19.000 -0.035 0.000 0.832 101 A HN 0.386 nan 8.150 nan 0.000 0.455 102 I N -0.674 119.653 120.570 -0.404 0.000 2.236 102 I HA -0.314 3.856 4.170 -0.000 0.000 0.249 102 I C 2.633 178.666 176.117 -0.140 0.000 1.102 102 I CA 2.108 63.097 61.300 -0.518 0.000 1.365 102 I CB -0.322 37.330 38.000 -0.580 0.000 1.051 102 I HN 0.650 nan 8.210 nan 0.000 0.420 103 E N 0.841 120.990 120.200 -0.085 0.000 2.122 103 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 103 E C 1.539 178.158 176.600 0.031 0.000 0.977 103 E CA 0.733 57.122 56.400 -0.018 0.000 0.820 103 E CB 0.139 29.823 29.700 -0.026 0.000 0.770 103 E HN 0.469 nan 8.360 nan 0.000 0.462 104 N N 1.007 119.734 118.700 0.045 0.000 2.467 104 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 104 N C 0.148 175.728 175.510 0.116 0.000 1.106 104 N CA 0.503 53.594 53.050 0.069 0.000 0.892 104 N CB 0.311 38.834 38.487 0.061 0.000 0.969 104 N HN 0.084 nan 8.380 nan 0.000 0.454 105 N N -0.166 118.642 118.700 0.180 0.000 2.635 105 N HA 0.108 4.848 4.740 -0.000 0.000 0.252 105 N C -2.254 173.501 175.510 0.408 0.000 1.589 105 N CA -1.091 52.110 53.050 0.252 0.000 0.828 105 N CB 0.744 39.401 38.487 0.284 0.000 1.403 105 N HN -0.130 nan 8.380 nan 0.000 0.518 106 P HA -0.114 nan 4.420 nan 0.000 0.218 106 P C 0.337 177.848 177.300 0.352 0.000 1.148 106 P CA 1.250 64.589 63.100 0.398 0.000 0.822 106 P CB 0.497 32.312 31.700 0.191 0.000 0.784 107 E N -0.276 120.022 120.200 0.164 0.000 2.516 107 E HA 0.193 4.543 4.350 -0.000 0.000 0.199 107 E C 1.205 177.732 176.600 -0.121 0.000 1.069 107 E CA 0.399 56.816 56.400 0.027 0.000 0.876 107 E CB -1.351 28.360 29.700 0.017 0.000 0.843 107 E HN 0.239 nan 8.360 nan 0.000 0.530 108 G N 1.803 110.525 108.800 -0.129 0.000 2.247 108 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.265 108 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.265 108 G C -0.011 174.672 174.900 -0.360 0.000 0.861 108 G CA 0.674 45.457 45.100 -0.528 0.000 1.289 108 G HN 0.306 nan 8.290 nan 0.000 0.403 109 S N 1.063 116.676 115.700 -0.145 0.000 2.568 109 S HA 0.696 5.166 4.470 -0.000 0.000 0.302 109 S C 0.344 174.923 174.600 -0.035 0.000 1.082 109 S CA -0.453 57.655 58.200 -0.153 0.000 1.009 109 S CB 1.541 64.685 63.200 -0.094 0.000 1.069 109 S HN 0.933 nan 8.310 nan 0.000 0.500 110 H N -1.571 117.460 119.070 -0.064 0.000 2.756 110 H HA -0.119 4.437 4.556 -0.000 0.000 0.315 110 H C -0.597 174.714 175.328 -0.028 0.000 1.210 110 H CA 0.840 56.867 56.048 -0.035 0.000 1.150 110 H CB -1.755 27.999 29.762 -0.012 0.000 1.463 110 H HN 0.662 nan 8.280 nan 0.000 0.427 111 V N 0.635 120.546 119.914 -0.006 0.000 2.709 111 V HA 0.617 4.737 4.120 -0.000 0.000 0.308 111 V C -0.179 175.899 176.094 -0.027 0.000 1.062 111 V CA -0.945 61.353 62.300 -0.003 0.000 0.901 111 V CB 2.552 34.344 31.823 -0.052 0.000 1.003 111 V HN 0.377 nan 8.190 nan 0.000 0.425 112 R N 4.326 124.835 120.500 0.015 0.000 2.460 112 R HA 0.736 5.076 4.340 -0.000 0.000 0.303 112 R C -1.586 174.725 176.300 0.018 0.000 0.968 112 R CA -0.353 55.752 56.100 0.009 0.000 0.889 112 R CB 1.998 32.318 30.300 0.034 0.000 1.123 112 R HN 0.599 nan 8.270 nan 0.000 0.455 113 V N 6.419 126.331 119.914 -0.003 0.000 2.383 113 V HA 0.392 4.512 4.120 -0.000 0.000 0.275 113 V C -0.259 175.835 176.094 0.001 0.000 1.036 113 V CA -0.528 61.774 62.300 0.004 0.000 0.889 113 V CB 1.263 33.078 31.823 -0.012 0.000 0.985 113 V HN 0.607 nan 8.190 nan 0.000 0.459 114 I N 6.492 127.072 120.570 0.017 0.000 2.436 114 I HA 0.597 4.767 4.170 -0.000 0.000 0.289 114 I C 0.125 176.250 176.117 0.013 0.000 1.010 114 I CA -0.432 60.881 61.300 0.021 0.000 1.098 114 I CB 1.821 39.862 38.000 0.068 0.000 1.266 114 I HN 0.769 nan 8.210 nan 0.000 0.434 115 R N 0.000 120.501 120.500 0.002 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.102 56.100 0.003 0.000 0.921 115 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535