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 1vq9_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 0.005 0.000 1.055 1 S CA 0.000 58.203 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 0.958 121.365 120.400 0.012 0.000 2.355 2 K HA 0.353 4.673 4.320 -0.000 0.000 0.270 2 K C 1.016 177.620 176.600 0.008 0.000 1.003 2 K CA -0.068 56.227 56.287 0.013 0.000 0.957 2 K CB 0.789 33.305 32.500 0.027 0.000 0.939 2 K HN 0.328 nan 8.250 nan 0.000 0.482 3 T N 0.521 115.079 114.554 0.005 0.000 3.015 3 T HA -0.027 4.323 4.350 -0.000 0.000 0.250 3 T C 0.516 175.219 174.700 0.005 0.000 1.057 3 T CA 0.101 62.203 62.100 0.003 0.000 1.066 3 T CB 0.032 68.900 68.868 -0.001 0.000 0.959 3 T HN 0.394 nan 8.240 nan 0.000 0.488 4 N N 1.984 120.689 118.700 0.009 0.000 2.475 4 N HA 0.117 4.857 4.740 -0.000 0.000 0.267 4 N C -2.083 173.433 175.510 0.009 0.000 1.169 4 N CA -1.601 51.455 53.050 0.010 0.000 0.947 4 N CB 1.821 40.316 38.487 0.015 0.000 1.061 4 N HN 0.039 nan 8.380 nan 0.000 0.466 5 P HA 0.039 nan 4.420 nan 0.000 0.220 5 P C 0.929 178.230 177.300 0.002 0.000 1.152 5 P CA 1.054 64.156 63.100 0.003 0.000 0.812 5 P CB 0.439 32.140 31.700 0.002 0.000 0.792 6 R N -0.796 119.706 120.500 0.003 0.000 2.073 6 R HA 0.003 4.343 4.340 -0.000 0.000 0.229 6 R C 2.141 178.439 176.300 -0.002 0.000 1.120 6 R CA 0.813 56.913 56.100 -0.001 0.000 0.967 6 R CB -1.351 28.950 30.300 0.002 0.000 0.862 6 R HN 0.166 nan 8.270 nan 0.000 0.436 7 L N 0.860 122.087 121.223 0.006 0.000 2.131 7 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 7 L C 2.260 179.134 176.870 0.007 0.000 1.092 7 L CA 1.667 56.513 54.840 0.010 0.000 0.759 7 L CB -0.478 41.600 42.059 0.031 0.000 0.903 7 L HN -0.001 nan 8.230 nan 0.000 0.435 8 S N -1.625 114.079 115.700 0.007 0.000 2.402 8 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 8 S C 2.013 176.611 174.600 -0.004 0.000 1.021 8 S CA 1.388 59.591 58.200 0.005 0.000 0.974 8 S CB -0.162 63.041 63.200 0.006 0.000 0.800 8 S HN 0.660 nan 8.310 nan 0.000 0.484 9 S N 1.426 117.121 115.700 -0.009 0.000 2.362 9 S HA 0.034 4.504 4.470 -0.000 0.000 0.221 9 S C 1.698 176.280 174.600 -0.029 0.000 1.032 9 S CA 0.878 59.068 58.200 -0.017 0.000 0.973 9 S CB -0.545 62.645 63.200 -0.018 0.000 0.849 9 S HN 0.477 nan 8.310 nan 0.000 0.465 10 L N 2.492 123.695 121.223 -0.034 0.000 2.051 10 L HA -0.117 4.223 4.340 -0.000 0.000 0.214 10 L C 1.820 178.658 176.870 -0.055 0.000 1.076 10 L CA 1.723 56.530 54.840 -0.055 0.000 0.758 10 L CB -0.709 41.320 42.059 -0.051 0.000 0.890 10 L HN 0.318 nan 8.230 nan 0.000 0.433 11 I N -0.749 119.802 120.570 -0.031 0.000 2.315 11 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 11 I C 2.563 178.671 176.117 -0.016 0.000 1.117 11 I CA 1.003 62.291 61.300 -0.019 0.000 1.404 11 I CB -0.640 37.358 38.000 -0.003 0.000 1.071 11 I HN 0.408 nan 8.210 nan 0.000 0.419 12 A N 0.864 123.674 122.820 -0.017 0.000 1.858 12 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 12 A C 1.983 179.553 177.584 -0.025 0.000 1.190 12 A CA 1.982 54.011 52.037 -0.014 0.000 0.617 12 A CB -0.652 18.340 19.000 -0.013 0.000 0.827 12 A HN 0.333 nan 8.150 nan 0.000 0.443 13 D N 0.129 120.503 120.400 -0.044 0.000 2.116 13 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 13 D C 1.869 178.115 176.300 -0.090 0.000 0.998 13 D CA 1.129 55.087 54.000 -0.069 0.000 0.836 13 D CB -0.476 40.268 40.800 -0.093 0.000 0.951 13 D HN 0.419 nan 8.370 nan 0.000 0.449 14 L N 0.318 121.484 121.223 -0.095 0.000 2.261 14 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 14 L C 2.282 179.170 176.870 0.030 0.000 1.114 14 L CA 1.127 55.920 54.840 -0.079 0.000 0.777 14 L CB -0.046 41.993 42.059 -0.034 0.000 0.910 14 L HN 0.013 nan 8.230 nan 0.000 0.440 15 K N -1.591 118.821 120.400 0.020 0.000 2.128 15 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 15 K C 2.329 178.954 176.600 0.042 0.000 1.050 15 K CA 0.817 57.130 56.287 0.043 0.000 0.966 15 K CB 0.021 32.536 32.500 0.027 0.000 0.759 15 K HN 0.007 nan 8.250 nan 0.000 0.454 16 S N 0.964 116.674 115.700 0.017 0.000 2.359 16 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 16 S C 2.040 176.661 174.600 0.037 0.000 1.035 16 S CA 1.449 59.659 58.200 0.017 0.000 1.018 16 S CB -0.214 62.984 63.200 -0.003 0.000 0.876 16 S HN 0.406 nan 8.310 nan 0.000 0.448 17 A N 1.178 124.019 122.820 0.035 0.000 1.877 17 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 17 A C 2.396 180.097 177.584 0.194 0.000 1.186 17 A CA 1.971 54.062 52.037 0.090 0.000 0.620 17 A CB -1.300 17.698 19.000 -0.003 0.000 0.822 17 A HN 0.657 nan 8.150 nan 0.000 0.443 18 A N -0.388 122.562 122.820 0.217 0.000 1.930 18 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 18 A C 2.223 179.866 177.584 0.097 0.000 1.175 18 A CA 1.491 53.640 52.037 0.186 0.000 0.627 18 A CB -0.390 18.712 19.000 0.170 0.000 0.815 18 A HN 0.566 nan 8.150 nan 0.000 0.443 19 R N -0.656 119.889 120.500 0.075 0.000 2.200 19 R HA 0.072 4.412 4.340 -0.000 0.000 0.208 19 R C 1.827 178.152 176.300 0.042 0.000 1.033 19 R CA 1.259 57.387 56.100 0.047 0.000 1.000 19 R CB -0.054 30.267 30.300 0.035 0.000 0.906 19 R HN 0.451 nan 8.270 nan 0.000 0.462 20 S N -0.499 115.233 115.700 0.052 0.000 2.497 20 S HA 0.163 4.633 4.470 -0.000 0.000 0.221 20 S C 0.467 175.097 174.600 0.050 0.000 1.037 20 S CA -0.119 58.107 58.200 0.043 0.000 0.920 20 S CB 0.710 63.932 63.200 0.037 0.000 0.800 20 S HN 0.067 nan 8.310 nan 0.000 0.505 21 S N 0.145 115.889 115.700 0.074 0.000 2.689 21 S HA 0.560 5.030 4.470 -0.000 0.000 0.306 21 S C 0.628 175.261 174.600 0.056 0.000 1.104 21 S CA -0.749 57.496 58.200 0.075 0.000 0.973 21 S CB 1.361 64.631 63.200 0.117 0.000 1.121 21 S HN 0.318 nan 8.310 nan 0.000 0.523 22 G N 0.551 109.371 108.800 0.034 0.000 3.325 22 G HA2 0.435 4.395 3.960 -0.000 0.000 0.242 22 G HA3 0.435 4.395 3.960 -0.000 0.000 0.242 22 G C 0.234 175.110 174.900 -0.041 0.000 1.120 22 G CA -0.279 44.819 45.100 -0.003 0.000 1.778 22 G HN 0.735 nan 8.290 nan 0.000 0.610 23 G N -1.199 107.582 108.800 -0.031 0.000 2.609 23 G HA2 0.556 4.516 3.960 -0.000 0.000 0.308 23 G HA3 0.556 4.516 3.960 -0.000 0.000 0.308 23 G C 0.268 175.092 174.900 -0.126 0.000 1.369 23 G CA 0.192 45.202 45.100 -0.150 0.000 0.958 23 G HN 0.412 nan 8.290 nan 0.000 0.499 24 A N 1.839 124.547 122.820 -0.187 0.000 2.343 24 A HA 0.356 4.676 4.320 -0.000 0.000 0.223 24 A C 2.064 179.560 177.584 -0.147 0.000 1.214 24 A CA 1.060 53.026 52.037 -0.118 0.000 0.900 24 A CB 0.008 18.950 19.000 -0.097 0.000 0.942 24 A HN 1.148 nan 8.150 nan 0.000 0.507 25 V N -3.704 116.022 119.914 -0.312 0.000 2.346 25 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 25 V C 2.125 178.178 176.094 -0.068 0.000 1.037 25 V CA 1.240 63.356 62.300 -0.305 0.000 1.029 25 V CB -1.780 29.679 31.823 -0.607 0.000 0.663 25 V HN 0.683 nan 8.190 nan 0.000 0.454 26 W N 1.682 122.971 121.300 -0.018 0.000 2.305 26 W HA -0.101 4.559 4.660 -0.000 0.000 0.308 26 W C 2.653 179.159 176.519 -0.021 0.000 1.226 26 W CA 0.702 58.036 57.345 -0.018 0.000 1.253 26 W CB -0.779 28.674 29.460 -0.012 0.000 1.146 26 W HN 0.389 nan 8.180 nan 0.000 0.507 27 G N -0.598 108.327 108.800 0.209 0.000 2.448 27 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 27 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 27 G C 0.863 175.803 174.900 0.067 0.000 1.135 27 G CA 1.332 46.498 45.100 0.110 0.000 0.784 27 G HN 0.232 nan 8.290 nan 0.000 0.543 28 D N -0.365 120.064 120.400 0.047 0.000 2.149 28 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 28 D C 2.566 178.884 176.300 0.029 0.000 0.972 28 D CA 0.487 54.497 54.000 0.016 0.000 0.835 28 D CB 0.124 40.911 40.800 -0.021 0.000 0.966 28 D HN 0.114 nan 8.370 nan 0.000 0.476 29 V N 0.491 120.449 119.914 0.073 0.000 2.453 29 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 29 V C 2.456 178.568 176.094 0.030 0.000 1.048 29 V CA 1.525 63.865 62.300 0.067 0.000 1.049 29 V CB -0.631 31.296 31.823 0.173 0.000 0.672 29 V HN 0.288 nan 8.190 nan 0.000 0.457 30 A N -0.355 122.500 122.820 0.058 0.000 1.902 30 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 30 A C 2.174 179.765 177.584 0.013 0.000 1.181 30 A CA 1.947 54.001 52.037 0.028 0.000 0.623 30 A CB -0.487 18.540 19.000 0.046 0.000 0.818 30 A HN 0.597 nan 8.150 nan 0.000 0.443 31 E N -1.103 119.108 120.200 0.019 0.000 2.110 31 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 31 E C 2.293 178.899 176.600 0.011 0.000 0.988 31 E CA 1.291 57.701 56.400 0.016 0.000 0.804 31 E CB -0.081 29.628 29.700 0.015 0.000 0.745 31 E HN 0.459 nan 8.360 nan 0.000 0.458 32 R N 1.150 121.645 120.500 -0.009 0.000 2.090 32 R HA -0.033 4.307 4.340 -0.000 0.000 0.228 32 R C 1.937 178.194 176.300 -0.072 0.000 1.110 32 R CA 1.054 57.139 56.100 -0.024 0.000 0.973 32 R CB -0.517 29.755 30.300 -0.047 0.000 0.869 32 R HN 0.161 nan 8.270 nan 0.000 0.440 33 L N 0.335 121.468 121.223 -0.150 0.000 2.362 33 L HA -0.013 4.327 4.340 -0.000 0.000 0.219 33 L C 1.763 178.684 176.870 0.084 0.000 1.134 33 L CA 1.159 55.851 54.840 -0.247 0.000 0.807 33 L CB -0.329 41.617 42.059 -0.188 0.000 0.927 33 L HN 0.315 nan 8.230 nan 0.000 0.447 34 E N -0.035 120.209 120.200 0.073 0.000 2.371 34 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 34 E C 0.503 177.173 176.600 0.117 0.000 1.012 34 E CA 0.157 56.610 56.400 0.088 0.000 0.860 34 E CB 0.363 30.092 29.700 0.047 0.000 0.811 34 E HN 0.407 nan 8.360 nan 0.000 0.502 35 K N 1.408 121.900 120.400 0.154 0.000 2.180 35 K HA 0.141 4.461 4.320 -0.000 0.000 0.251 35 K C -2.497 174.170 176.600 0.112 0.000 1.014 35 K CA -1.768 54.594 56.287 0.126 0.000 0.913 35 K CB 0.073 32.647 32.500 0.123 0.000 1.008 35 K HN -0.184 nan 8.250 nan 0.000 0.490 36 P HA -0.047 nan 4.420 nan 0.000 0.266 36 P C 0.055 177.186 177.300 -0.282 0.000 1.186 36 P CA 0.373 63.419 63.100 -0.089 0.000 0.767 36 P CB 0.453 32.122 31.700 -0.053 0.000 0.820 37 R N 2.464 122.711 120.500 -0.423 0.000 2.139 37 R HA -0.222 4.118 4.340 -0.000 0.000 0.243 37 R C 2.179 178.260 176.300 -0.365 0.000 1.145 37 R CA 1.674 57.371 56.100 -0.672 0.000 0.976 37 R CB -0.299 29.789 30.300 -0.353 0.000 0.866 37 R HN 0.561 nan 8.270 nan 0.000 0.449 38 R N 0.018 120.411 120.500 -0.179 0.000 2.237 38 R HA -0.048 4.292 4.340 -0.000 0.000 0.219 38 R C 1.516 177.798 176.300 -0.030 0.000 1.080 38 R CA 1.688 57.739 56.100 -0.080 0.000 0.995 38 R CB -0.476 29.794 30.300 -0.049 0.000 0.875 38 R HN 0.149 nan 8.270 nan 0.000 0.462 39 T N -2.658 111.888 114.554 -0.014 0.000 3.107 39 T HA 0.084 4.434 4.350 -0.000 0.000 0.249 39 T C 0.339 175.146 174.700 0.178 0.000 1.096 39 T CA -0.365 61.778 62.100 0.070 0.000 1.012 39 T CB -0.348 68.567 68.868 0.078 0.000 0.977 39 T HN 0.336 nan 8.240 nan 0.000 0.527 40 H N 1.109 120.176 119.070 -0.006 0.000 2.615 40 H HA 0.545 5.101 4.556 -0.000 0.000 0.363 40 H C 0.603 175.924 175.328 -0.011 0.000 1.148 40 H CA -0.781 55.262 56.048 -0.009 0.000 1.401 40 H CB 0.847 30.600 29.762 -0.014 0.000 1.461 40 H HN 0.398 nan 8.280 nan 0.000 0.588 41 A N 2.383 125.256 122.820 0.088 0.000 2.477 41 A HA 0.080 4.400 4.320 -0.000 0.000 0.246 41 A C -0.034 177.569 177.584 0.031 0.000 1.078 41 A CA -0.126 51.934 52.037 0.039 0.000 0.770 41 A CB 0.069 19.071 19.000 0.003 0.000 1.011 41 A HN 0.829 nan 8.150 nan 0.000 0.494 42 E N 1.576 121.792 120.200 0.026 0.000 2.731 42 E HA 0.388 4.738 4.350 -0.000 0.000 0.248 42 E C -1.091 175.520 176.600 0.019 0.000 1.084 42 E CA -0.407 56.004 56.400 0.018 0.000 0.776 42 E CB 1.396 31.109 29.700 0.022 0.000 1.404 42 E HN 0.557 nan 8.360 nan 0.000 0.395 43 V N -0.027 119.896 119.914 0.014 0.000 2.581 43 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 43 V C 0.146 176.256 176.094 0.027 0.000 1.041 43 V CA -1.078 61.237 62.300 0.025 0.000 0.907 43 V CB 1.718 33.561 31.823 0.032 0.000 0.994 43 V HN 0.366 nan 8.190 nan 0.000 0.442 44 N N 2.062 120.780 118.700 0.029 0.000 2.458 44 N HA 0.488 5.228 4.740 -0.000 0.000 0.271 44 N C 1.084 176.613 175.510 0.031 0.000 1.210 44 N CA -0.625 52.442 53.050 0.030 0.000 0.978 44 N CB 2.104 40.603 38.487 0.021 0.000 1.206 44 N HN 0.682 nan 8.380 nan 0.000 0.536 45 L N 0.563 121.806 121.223 0.033 0.000 2.131 45 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 45 L C 2.334 179.208 176.870 0.007 0.000 1.092 45 L CA 1.274 56.133 54.840 0.031 0.000 0.759 45 L CB -0.752 41.326 42.059 0.031 0.000 0.903 45 L HN 0.693 nan 8.230 nan 0.000 0.435 46 G N -0.259 108.537 108.800 -0.006 0.000 2.485 46 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.221 46 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.221 46 G C 1.804 176.663 174.900 -0.068 0.000 1.115 46 G CA 0.686 45.766 45.100 -0.034 0.000 0.751 46 G HN 0.304 nan 8.290 nan 0.000 0.567 47 R N -0.323 120.154 120.500 -0.039 0.000 2.161 47 R HA 0.207 4.547 4.340 -0.000 0.000 0.213 47 R C 2.396 178.682 176.300 -0.022 0.000 1.055 47 R CA 0.289 56.359 56.100 -0.050 0.000 0.996 47 R CB -0.135 30.193 30.300 0.046 0.000 0.901 47 R HN 0.434 nan 8.270 nan 0.000 0.456 48 I N 0.525 121.104 120.570 0.015 0.000 2.233 48 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 48 I C 2.268 178.392 176.117 0.011 0.000 1.093 48 I CA 1.049 62.377 61.300 0.046 0.000 1.380 48 I CB -0.292 37.742 38.000 0.058 0.000 1.067 48 I HN 0.135 nan 8.210 nan 0.000 0.413 49 E N 1.709 121.897 120.200 -0.021 0.000 2.171 49 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 49 E C 2.200 178.750 176.600 -0.082 0.000 0.997 49 E CA 1.552 57.930 56.400 -0.037 0.000 0.810 49 E CB -0.235 29.441 29.700 -0.039 0.000 0.738 49 E HN 0.300 nan 8.360 nan 0.000 0.467 50 R N -1.555 118.830 120.500 -0.191 0.000 2.161 50 R HA -0.008 4.332 4.340 -0.000 0.000 0.213 50 R C 0.998 177.100 176.300 -0.330 0.000 1.055 50 R CA 0.973 56.856 56.100 -0.362 0.000 0.996 50 R CB 0.039 29.937 30.300 -0.669 0.000 0.901 50 R HN 0.355 nan 8.270 nan 0.000 0.456 51 Y N -1.130 119.178 120.300 0.014 0.000 2.527 51 Y HA 0.441 4.990 4.550 -0.000 0.000 0.247 51 Y C 0.408 176.317 175.900 0.015 0.000 1.138 51 Y CA -0.728 57.379 58.100 0.012 0.000 1.228 51 Y CB 1.110 39.576 38.460 0.010 0.000 1.252 51 Y HN 0.045 nan 8.280 nan 0.000 0.531 52 A N 1.434 124.336 122.820 0.138 0.000 2.269 52 A HA 0.695 5.015 4.320 -0.000 0.000 0.319 52 A C -0.442 177.184 177.584 0.070 0.000 1.110 52 A CA -0.431 51.664 52.037 0.097 0.000 0.847 52 A CB 0.762 19.808 19.000 0.078 0.000 1.161 52 A HN 0.357 nan 8.150 nan 0.000 0.497 53 Q N 0.387 120.222 119.800 0.059 0.000 2.345 53 Q HA 0.537 4.877 4.340 -0.000 0.000 0.275 53 Q C -1.146 174.877 176.000 0.037 0.000 1.063 53 Q CA -0.753 55.076 55.803 0.044 0.000 0.819 53 Q CB 1.333 30.097 28.738 0.044 0.000 1.356 53 Q HN 0.671 nan 8.270 nan 0.000 0.418 54 E N 1.386 121.602 120.200 0.027 0.000 2.459 54 E HA -0.097 4.253 4.350 -0.000 0.000 0.264 54 E C -0.473 176.136 176.600 0.014 0.000 1.055 54 E CA 0.734 57.146 56.400 0.020 0.000 0.957 54 E CB 0.246 29.953 29.700 0.011 0.000 0.952 54 E HN 0.695 nan 8.360 nan 0.000 0.448 55 D N 1.334 121.740 120.400 0.010 0.000 3.012 55 D HA -0.205 4.435 4.640 -0.000 0.000 0.222 55 D C -0.398 175.906 176.300 0.006 0.000 1.167 55 D CA 1.216 55.212 54.000 -0.007 0.000 0.854 55 D CB -0.650 40.129 40.800 -0.035 0.000 1.107 55 D HN 0.537 nan 8.370 nan 0.000 0.421 56 E N 0.710 120.933 120.200 0.039 0.000 2.460 56 E HA 0.190 4.540 4.350 -0.000 0.000 0.249 56 E C -0.838 175.806 176.600 0.072 0.000 0.962 56 E CA -0.307 56.134 56.400 0.069 0.000 0.787 56 E CB 0.784 30.524 29.700 0.066 0.000 1.341 56 E HN -0.160 nan 8.360 nan 0.000 0.407 57 T N 2.632 117.238 114.554 0.086 0.000 2.822 57 T HA 0.005 4.355 4.350 -0.000 0.000 0.288 57 T C 0.215 174.971 174.700 0.094 0.000 0.991 57 T CA 0.121 62.280 62.100 0.099 0.000 1.176 57 T CB 0.346 69.292 68.868 0.131 0.000 0.951 57 T HN 0.184 nan 8.240 nan 0.000 0.526 58 V N 5.468 125.441 119.914 0.099 0.000 2.461 58 V HA 0.248 4.368 4.120 -0.000 0.000 0.275 58 V C 0.354 176.514 176.094 0.109 0.000 1.047 58 V CA -0.485 61.871 62.300 0.093 0.000 0.955 58 V CB 1.310 33.190 31.823 0.095 0.000 0.988 58 V HN 0.629 nan 8.190 nan 0.000 0.471 59 V N 6.011 125.980 119.914 0.092 0.000 2.409 59 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 59 V C -0.192 175.938 176.094 0.061 0.000 1.020 59 V CA -0.506 61.859 62.300 0.110 0.000 0.848 59 V CB 2.017 33.931 31.823 0.151 0.000 0.990 59 V HN 0.603 nan 8.190 nan 0.000 0.430 60 V N 8.103 128.035 119.914 0.030 0.000 2.334 60 V HA 0.348 4.468 4.120 -0.000 0.000 0.281 60 V C -1.908 174.159 176.094 -0.046 0.000 1.016 60 V CA -1.558 60.732 62.300 -0.017 0.000 0.832 60 V CB 2.086 33.872 31.823 -0.062 0.000 0.999 60 V HN 0.765 nan 8.190 nan 0.000 0.439 61 P HA 0.304 nan 4.420 nan 0.000 0.226 61 P C 0.348 177.565 177.300 -0.137 0.000 1.783 61 P CA 0.680 63.728 63.100 -0.086 0.000 0.980 61 P CB 0.592 32.249 31.700 -0.071 0.000 1.967 62 G N 0.737 109.462 108.800 -0.126 0.000 2.566 62 G HA2 0.157 4.117 3.960 -0.000 0.000 0.138 62 G HA3 0.157 4.117 3.960 -0.000 0.000 0.138 62 G C -1.760 173.067 174.900 -0.121 0.000 1.133 62 G CA -0.533 44.513 45.100 -0.090 0.000 1.037 62 G HN 0.338 nan 8.290 nan 0.000 0.491 63 K N -0.132 120.213 120.400 -0.092 0.000 2.318 63 K HA 0.711 5.031 4.320 -0.000 0.000 0.249 63 K C -1.122 175.402 176.600 -0.127 0.000 0.942 63 K CA -0.615 55.584 56.287 -0.146 0.000 0.808 63 K CB 2.347 34.807 32.500 -0.066 0.000 1.189 63 K HN 0.342 nan 8.250 nan 0.000 0.428 64 V N 5.176 124.982 119.914 -0.181 0.000 2.427 64 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 64 V C -0.186 175.932 176.094 0.040 0.000 1.034 64 V CA -0.807 61.463 62.300 -0.049 0.000 0.893 64 V CB 1.147 32.972 31.823 0.004 0.000 0.982 64 V HN 0.666 nan 8.190 nan 0.000 0.452 65 L N 2.887 124.138 121.223 0.046 0.000 2.322 65 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 65 L C 1.428 178.333 176.870 0.058 0.000 1.012 65 L CA -0.588 54.284 54.840 0.053 0.000 0.815 65 L CB 1.551 43.630 42.059 0.033 0.000 1.295 65 L HN 0.738 nan 8.230 nan 0.000 0.438 66 G N 0.141 108.973 108.800 0.053 0.000 3.155 66 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.213 66 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.213 66 G C 0.491 175.409 174.900 0.029 0.000 1.196 66 G CA -0.005 45.121 45.100 0.044 0.000 0.846 66 G HN 0.419 nan 8.290 nan 0.000 0.516 67 S N -0.044 115.671 115.700 0.025 0.000 2.548 67 S HA 0.584 5.054 4.470 -0.000 0.000 0.277 67 S C 0.777 175.384 174.600 0.012 0.000 1.315 67 S CA 0.686 58.896 58.200 0.016 0.000 1.050 67 S CB 0.712 63.920 63.200 0.014 0.000 0.918 67 S HN 1.339 nan 8.310 nan 0.000 0.497 68 G N 1.684 110.488 108.800 0.006 0.000 2.710 68 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.668 68 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.668 68 G C -1.180 173.721 174.900 0.001 0.000 1.320 68 G CA -0.575 44.525 45.100 -0.000 0.000 0.860 68 G HN 0.898 nan 8.290 nan 0.000 0.538 69 V N 0.461 120.372 119.914 -0.005 0.000 2.459 69 V HA 0.691 4.811 4.120 -0.000 0.000 0.295 69 V C 0.030 176.121 176.094 -0.005 0.000 1.029 69 V CA -0.596 61.701 62.300 -0.004 0.000 0.874 69 V CB 1.456 33.275 31.823 -0.007 0.000 0.985 69 V HN 1.075 nan 8.190 nan 0.000 0.438 70 L N 4.682 125.906 121.223 0.001 0.000 2.325 70 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 70 L C 0.486 177.357 176.870 0.002 0.000 1.004 70 L CA 0.701 55.543 54.840 0.003 0.000 0.823 70 L CB 1.687 43.755 42.059 0.015 0.000 1.236 70 L HN 0.728 nan 8.230 nan 0.000 0.415 71 Q N 2.574 122.374 119.800 -0.001 0.000 2.471 71 Q HA 0.229 4.569 4.340 -0.000 0.000 0.241 71 Q C -0.155 175.846 176.000 0.002 0.000 0.886 71 Q CA -0.071 55.732 55.803 -0.001 0.000 0.953 71 Q CB 0.543 29.279 28.738 -0.004 0.000 1.108 71 Q HN 0.556 nan 8.270 nan 0.000 0.575 72 K N 2.088 122.491 120.400 0.005 0.000 2.469 72 K HA -0.055 4.265 4.320 -0.000 0.000 0.274 72 K C -0.326 176.281 176.600 0.012 0.000 0.983 72 K CA 0.292 56.584 56.287 0.009 0.000 0.974 72 K CB 0.267 32.775 32.500 0.014 0.000 0.913 72 K HN -0.032 nan 8.250 nan 0.000 0.493 73 D N 2.900 123.307 120.400 0.011 0.000 2.713 73 D HA 0.096 4.736 4.640 -0.000 0.000 0.229 73 D C -0.554 175.757 176.300 0.017 0.000 1.136 73 D CA -0.502 53.505 54.000 0.011 0.000 1.010 73 D CB -0.104 40.700 40.800 0.006 0.000 1.084 73 D HN 0.273 nan 8.370 nan 0.000 0.495 74 V N -0.668 119.261 119.914 0.025 0.000 2.975 74 V HA 0.664 4.784 4.120 -0.000 0.000 0.318 74 V C 0.466 176.586 176.094 0.043 0.000 1.077 74 V CA -0.785 61.537 62.300 0.037 0.000 1.000 74 V CB 1.735 33.587 31.823 0.048 0.000 1.066 74 V HN 0.129 nan 8.190 nan 0.000 0.452 75 T N 2.409 116.996 114.554 0.056 0.000 2.749 75 T HA 0.580 4.930 4.350 -0.000 0.000 0.287 75 T C -0.376 174.385 174.700 0.103 0.000 0.970 75 T CA -0.166 61.974 62.100 0.066 0.000 0.980 75 T CB 1.065 69.973 68.868 0.065 0.000 0.924 75 T HN 0.661 nan 8.240 nan 0.000 0.456 76 V N 3.252 123.247 119.914 0.135 0.000 2.398 76 V HA 0.733 4.853 4.120 -0.000 0.000 0.286 76 V C 0.212 176.486 176.094 0.299 0.000 1.026 76 V CA -0.956 61.468 62.300 0.207 0.000 0.868 76 V CB 1.310 33.288 31.823 0.258 0.000 0.982 76 V HN 1.005 nan 8.190 nan 0.000 0.443 77 A N 4.236 127.197 122.820 0.234 0.000 2.287 77 A HA 0.947 5.267 4.320 -0.000 0.000 0.317 77 A C -0.051 177.587 177.584 0.089 0.000 1.220 77 A CA -0.121 52.052 52.037 0.228 0.000 0.835 77 A CB 1.070 20.185 19.000 0.192 0.000 1.180 77 A HN 1.352 nan 8.150 nan 0.000 0.500 78 A N 1.800 124.586 122.820 -0.057 0.000 2.566 78 A HA 0.628 4.948 4.320 -0.000 0.000 0.292 78 A C 0.640 178.030 177.584 -0.323 0.000 1.112 78 A CA -0.239 51.569 52.037 -0.383 0.000 0.707 78 A CB 0.475 18.916 19.000 -0.932 0.000 1.302 78 A HN 1.116 nan 8.150 nan 0.000 0.409 79 V N 0.104 119.867 119.914 -0.251 0.000 2.515 79 V HA 0.034 4.154 4.120 -0.000 0.000 0.250 79 V C 0.590 176.594 176.094 -0.150 0.000 1.058 79 V CA 2.438 64.650 62.300 -0.147 0.000 1.064 79 V CB -0.812 30.946 31.823 -0.108 0.000 0.675 79 V HN 0.902 nan 8.190 nan 0.000 0.461 80 D N -2.387 117.823 120.400 -0.317 0.000 2.685 80 D HA 0.407 5.047 4.640 -0.000 0.000 0.236 80 D C -1.650 174.404 176.300 -0.410 0.000 1.233 80 D CA -0.566 53.311 54.000 -0.205 0.000 0.760 80 D CB 1.392 42.166 40.800 -0.043 0.000 1.410 80 D HN -0.063 nan 8.370 nan 0.000 0.439 81 F N 0.625 120.584 119.950 0.015 0.000 2.561 81 F HA 0.543 5.070 4.527 -0.000 0.000 0.321 81 F C 1.060 176.869 175.800 0.014 0.000 1.065 81 F CA -0.891 57.118 58.000 0.016 0.000 0.934 81 F CB 1.688 40.696 39.000 0.014 0.000 1.215 81 F HN 0.200 nan 8.300 nan 0.000 0.471 82 S N 0.126 115.944 115.700 0.197 0.000 2.608 82 S HA 0.406 4.876 4.470 -0.000 0.000 0.261 82 S C 1.199 175.869 174.600 0.117 0.000 1.314 82 S CA -0.215 58.056 58.200 0.118 0.000 0.992 82 S CB 1.009 64.256 63.200 0.080 0.000 0.935 82 S HN 0.923 nan 8.310 nan 0.000 0.564 83 G N 0.546 109.389 108.800 0.072 0.000 2.433 83 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 83 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 83 G C 1.292 176.214 174.900 0.036 0.000 1.186 83 G CA 1.232 46.359 45.100 0.046 0.000 0.779 83 G HN 0.733 nan 8.290 nan 0.000 0.543 84 T N 1.688 116.264 114.554 0.037 0.000 2.720 84 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 84 T C 2.781 177.504 174.700 0.038 0.000 1.037 84 T CA 1.653 63.770 62.100 0.029 0.000 1.144 84 T CB -0.431 68.454 68.868 0.028 0.000 0.864 84 T HN 0.405 nan 8.240 nan 0.000 0.444 85 A N 1.520 124.382 122.820 0.070 0.000 1.841 85 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 85 A C 2.161 179.785 177.584 0.066 0.000 1.199 85 A CA 2.150 54.248 52.037 0.102 0.000 0.621 85 A CB -0.904 18.207 19.000 0.186 0.000 0.835 85 A HN 0.611 nan 8.150 nan 0.000 0.445 86 E N -1.206 119.014 120.200 0.033 0.000 2.273 86 E HA -0.170 4.180 4.350 -0.000 0.000 0.198 86 E C 1.835 178.374 176.600 -0.102 0.000 1.002 86 E CA 1.578 57.891 56.400 -0.145 0.000 0.828 86 E CB -0.129 29.453 29.700 -0.198 0.000 0.747 86 E HN 0.610 nan 8.360 nan 0.000 0.491 87 T N 0.271 114.801 114.554 -0.040 0.000 2.706 87 T HA -0.059 4.291 4.350 -0.000 0.000 0.255 87 T C 1.574 176.259 174.700 -0.024 0.000 1.048 87 T CA 1.180 63.261 62.100 -0.033 0.000 1.153 87 T CB -0.064 68.795 68.868 -0.014 0.000 0.865 87 T HN 0.138 nan 8.240 nan 0.000 0.414 88 K N 0.635 121.031 120.400 -0.006 0.000 2.127 88 K HA -0.095 4.225 4.320 -0.000 0.000 0.208 88 K C 2.152 178.750 176.600 -0.004 0.000 1.047 88 K CA 1.278 57.565 56.287 0.000 0.000 0.927 88 K CB -0.382 32.126 32.500 0.013 0.000 0.716 88 K HN 0.364 nan 8.250 nan 0.000 0.450 89 I N 1.090 121.655 120.570 -0.008 0.000 2.162 89 I HA -0.245 3.925 4.170 -0.000 0.000 0.238 89 I C 1.769 177.865 176.117 -0.034 0.000 1.076 89 I CA 1.140 62.433 61.300 -0.012 0.000 1.353 89 I CB -0.313 37.681 38.000 -0.011 0.000 1.063 89 I HN 0.075 nan 8.210 nan 0.000 0.408 90 D N 0.713 121.074 120.400 -0.065 0.000 2.239 90 D HA -0.220 4.420 4.640 -0.000 0.000 0.202 90 D C 2.209 178.487 176.300 -0.037 0.000 0.993 90 D CA 1.179 55.141 54.000 -0.062 0.000 0.874 90 D CB -0.188 40.565 40.800 -0.078 0.000 0.922 90 D HN 0.458 nan 8.370 nan 0.000 0.464 91 Q N -0.233 119.551 119.800 -0.027 0.000 1.948 91 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 91 Q C 2.419 178.411 176.000 -0.013 0.000 0.992 91 Q CA 1.871 57.663 55.803 -0.018 0.000 0.849 91 Q CB -0.182 28.548 28.738 -0.013 0.000 0.918 91 Q HN 0.389 nan 8.270 nan 0.000 0.421 92 V N -3.517 116.392 119.914 -0.009 0.000 3.235 92 V HA 0.271 4.391 4.120 -0.000 0.000 0.259 92 V C 0.876 176.968 176.094 -0.003 0.000 1.133 92 V CA 1.124 63.422 62.300 -0.004 0.000 1.128 92 V CB 0.123 31.946 31.823 -0.000 0.000 0.757 92 V HN 0.358 nan 8.190 nan 0.000 0.469 93 G N -0.073 108.723 108.800 -0.006 0.000 3.433 93 G HA2 0.576 4.536 3.960 -0.000 0.000 0.173 93 G HA3 0.576 4.536 3.960 -0.000 0.000 0.173 93 G C -1.071 173.821 174.900 -0.014 0.000 1.196 93 G CA 0.215 45.313 45.100 -0.003 0.000 1.062 93 G HN 0.437 nan 8.290 nan 0.000 0.699 94 E N -0.833 119.359 120.200 -0.014 0.000 2.347 94 E HA 0.565 4.915 4.350 -0.000 0.000 0.285 94 E C -1.197 175.371 176.600 -0.053 0.000 0.925 94 E CA -0.827 55.550 56.400 -0.037 0.000 0.779 94 E CB 1.899 31.587 29.700 -0.020 0.000 1.233 94 E HN 0.730 nan 8.360 nan 0.000 0.414 95 A N 3.260 125.986 122.820 -0.157 0.000 2.276 95 A HA 0.684 5.004 4.320 -0.000 0.000 0.316 95 A C -0.978 176.452 177.584 -0.257 0.000 1.229 95 A CA -0.454 51.383 52.037 -0.332 0.000 0.851 95 A CB 1.096 19.627 19.000 -0.781 0.000 1.165 95 A HN 0.327 nan 8.150 nan 0.000 0.513 96 V N 2.025 121.929 119.914 -0.017 0.000 2.876 96 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 96 V C 0.451 176.721 176.094 0.294 0.000 1.085 96 V CA -0.358 61.993 62.300 0.086 0.000 0.945 96 V CB 2.439 34.313 31.823 0.085 0.000 1.017 96 V HN 1.136 nan 8.190 nan 0.000 0.428 97 S N 3.080 118.898 115.700 0.196 0.000 2.601 97 S HA 0.387 4.857 4.470 -0.000 0.000 0.271 97 S C 0.699 175.339 174.600 0.067 0.000 1.305 97 S CA -0.464 57.850 58.200 0.189 0.000 1.022 97 S CB 1.067 64.336 63.200 0.115 0.000 0.940 97 S HN 0.446 nan 8.310 nan 0.000 0.525 98 L N 1.517 122.744 121.223 0.006 0.000 2.353 98 L HA 0.010 4.350 4.340 -0.000 0.000 0.220 98 L C 2.310 179.069 176.870 -0.185 0.000 1.133 98 L CA 1.590 56.369 54.840 -0.101 0.000 0.798 98 L CB -1.233 40.754 42.059 -0.120 0.000 0.922 98 L HN 0.767 nan 8.230 nan 0.000 0.445 99 E N -1.196 118.939 120.200 -0.108 0.000 2.107 99 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 99 E C 2.201 178.736 176.600 -0.108 0.000 0.982 99 E CA 0.807 57.136 56.400 -0.119 0.000 0.809 99 E CB -0.096 29.565 29.700 -0.065 0.000 0.756 99 E HN 0.525 nan 8.360 nan 0.000 0.459 100 Q N 0.256 120.020 119.800 -0.059 0.000 1.990 100 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 100 Q C 2.321 178.291 176.000 -0.050 0.000 0.980 100 Q CA 1.331 57.112 55.803 -0.036 0.000 0.832 100 Q CB -0.312 28.425 28.738 -0.000 0.000 0.897 100 Q HN 0.293 nan 8.270 nan 0.000 0.427 101 A N 1.369 124.163 122.820 -0.043 0.000 1.881 101 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 101 A C 2.102 179.619 177.584 -0.111 0.000 1.215 101 A CA 1.874 53.903 52.037 -0.012 0.000 0.648 101 A CB -1.135 17.887 19.000 0.036 0.000 0.832 101 A HN 0.395 nan 8.150 nan 0.000 0.455 102 I N -0.850 119.469 120.570 -0.418 0.000 2.315 102 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 102 I C 2.546 178.543 176.117 -0.200 0.000 1.125 102 I CA 1.981 62.935 61.300 -0.576 0.000 1.392 102 I CB -0.334 37.255 38.000 -0.684 0.000 1.065 102 I HN 0.562 nan 8.210 nan 0.000 0.424 103 E N 0.651 120.776 120.200 -0.124 0.000 2.299 103 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 103 E C 1.363 177.964 176.600 0.002 0.000 0.998 103 E CA 0.555 56.925 56.400 -0.051 0.000 0.851 103 E CB 0.242 29.914 29.700 -0.047 0.000 0.795 103 E HN 0.464 nan 8.360 nan 0.000 0.492 104 N N 0.619 119.334 118.700 0.024 0.000 2.280 104 N HA -0.025 4.715 4.740 -0.000 0.000 0.192 104 N C 0.005 175.578 175.510 0.105 0.000 1.109 104 N CA 0.289 53.373 53.050 0.057 0.000 0.855 104 N CB 0.697 39.217 38.487 0.055 0.000 0.974 104 N HN 0.018 nan 8.380 nan 0.000 0.482 105 N N 0.155 118.949 118.700 0.156 0.000 2.605 105 N HA 0.112 4.851 4.740 -0.000 0.000 0.265 105 N C -2.210 173.536 175.510 0.392 0.000 1.625 105 N CA -1.055 52.144 53.050 0.249 0.000 0.862 105 N CB 0.676 39.345 38.487 0.304 0.000 1.415 105 N HN -0.141 nan 8.380 nan 0.000 0.513 106 P HA -0.153 nan 4.420 nan 0.000 0.217 106 P C 0.269 177.809 177.300 0.401 0.000 1.148 106 P CA 1.374 64.663 63.100 0.315 0.000 0.834 106 P CB 0.468 32.252 31.700 0.141 0.000 0.783 107 E N -0.658 119.681 120.200 0.231 0.000 2.502 107 E HA 0.227 4.577 4.350 -0.000 0.000 0.194 107 E C 1.285 177.868 176.600 -0.028 0.000 1.062 107 E CA 0.417 56.874 56.400 0.096 0.000 0.867 107 E CB -1.184 28.546 29.700 0.050 0.000 0.888 107 E HN 0.224 nan 8.360 nan 0.000 0.510 108 G N 1.867 110.688 108.800 0.036 0.000 2.357 108 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.282 108 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.282 108 G C 0.106 174.819 174.900 -0.313 0.000 0.910 108 G CA 0.646 45.508 45.100 -0.397 0.000 1.267 108 G HN 0.336 nan 8.290 nan 0.000 0.476 109 S N 0.395 116.026 115.700 -0.115 0.000 2.651 109 S HA 0.651 5.121 4.470 -0.000 0.000 0.291 109 S C 0.424 174.991 174.600 -0.056 0.000 1.141 109 S CA -0.400 57.708 58.200 -0.154 0.000 1.027 109 S CB 1.216 64.352 63.200 -0.107 0.000 1.043 109 S HN 0.889 nan 8.310 nan 0.000 0.530 110 H N -1.439 117.596 119.070 -0.059 0.000 2.604 110 H HA -0.109 4.447 4.556 0.000 0.000 0.324 110 H C -0.775 174.532 175.328 -0.034 0.000 1.068 110 H CA 0.767 56.794 56.048 -0.035 0.000 1.091 110 H CB -1.637 28.118 29.762 -0.011 0.000 1.611 110 H HN 0.607 nan 8.280 nan 0.000 0.387 111 V N 1.519 121.426 119.914 -0.012 0.000 2.808 111 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 111 V C -0.537 175.531 176.094 -0.042 0.000 1.099 111 V CA -0.955 61.332 62.300 -0.022 0.000 0.920 111 V CB 2.680 34.441 31.823 -0.103 0.000 1.014 111 V HN 0.519 nan 8.190 nan 0.000 0.425 112 R N 4.533 125.032 120.500 -0.003 0.000 2.437 112 R HA 0.738 5.078 4.340 -0.000 0.000 0.310 112 R C -1.656 174.646 176.300 0.002 0.000 0.955 112 R CA -0.309 55.789 56.100 -0.004 0.000 0.851 112 R CB 1.894 32.208 30.300 0.024 0.000 1.161 112 R HN 0.545 nan 8.270 nan 0.000 0.446 113 V N 6.335 126.238 119.914 -0.019 0.000 2.498 113 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 113 V C 0.038 176.134 176.094 0.004 0.000 1.048 113 V CA -0.297 61.998 62.300 -0.008 0.000 0.967 113 V CB 1.139 32.946 31.823 -0.028 0.000 0.988 113 V HN 0.627 nan 8.190 nan 0.000 0.473 114 I N 5.866 126.450 120.570 0.023 0.000 2.582 114 I HA 0.679 4.849 4.170 -0.000 0.000 0.292 114 I C -0.078 176.059 176.117 0.033 0.000 1.066 114 I CA -0.528 60.797 61.300 0.042 0.000 1.053 114 I CB 2.093 40.140 38.000 0.079 0.000 1.241 114 I HN 0.824 nan 8.210 nan 0.000 0.421 115 R N 0.000 120.523 120.500 0.039 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.119 56.100 0.031 0.000 0.921 115 R CB 0.000 30.310 30.300 0.016 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535