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 1wm6_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRDPFMEALG LKVLHLAPGE AVVAGEVRAD HLNLHGTAHG GFLYALADSA DATA SEQUENCE FALASNTRGP AVALSCRMDY FRPLGAGARV EARAVEVNLS RRTATYRVEV DATA SEQUENCE VSEGKLVALF TGTVFRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 R N 0.622 121.125 120.500 0.007 0.000 2.290 2 R HA 0.261 4.601 4.340 -0.000 0.000 0.197 2 R C 0.095 176.405 176.300 0.016 0.000 0.913 2 R CA 0.223 56.328 56.100 0.009 0.000 1.040 2 R CB 0.493 30.794 30.300 0.002 0.000 0.992 2 R HN 0.255 nan 8.270 nan 0.000 0.500 3 D N 0.645 121.057 120.400 0.020 0.000 2.473 3 D HA 0.137 4.777 4.640 -0.000 0.000 0.226 3 D C -1.948 174.388 176.300 0.061 0.000 1.089 3 D CA -2.311 51.711 54.000 0.038 0.000 0.883 3 D CB 1.616 42.433 40.800 0.028 0.000 1.029 3 D HN -0.159 nan 8.370 nan 0.000 0.517 4 P HA -0.178 nan 4.420 nan 0.000 0.214 4 P C 1.387 178.780 177.300 0.156 0.000 1.169 4 P CA 0.787 63.948 63.100 0.102 0.000 0.908 4 P CB 0.026 31.788 31.700 0.103 0.000 0.791 5 F N -0.725 119.237 119.950 0.019 0.000 2.126 5 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 5 F C 2.345 178.161 175.800 0.027 0.000 1.096 5 F CA 1.543 59.560 58.000 0.028 0.000 1.255 5 F CB -0.893 38.122 39.000 0.025 0.000 0.997 5 F HN -0.194 nan 8.300 nan 0.000 0.479 6 M N -0.455 119.167 119.600 0.036 0.000 2.108 6 M HA -0.249 4.231 4.480 -0.000 0.000 0.261 6 M C 2.268 178.526 176.300 -0.070 0.000 1.066 6 M CA 2.099 57.359 55.300 -0.067 0.000 1.107 6 M CB -0.621 31.969 32.600 -0.016 0.000 1.356 6 M HN 0.200 nan 8.290 nan 0.000 0.406 7 E N 0.294 120.482 120.200 -0.020 0.000 2.106 7 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 7 E C 1.909 178.501 176.600 -0.014 0.000 0.984 7 E CA 1.111 57.507 56.400 -0.007 0.000 0.806 7 E CB 0.054 29.761 29.700 0.012 0.000 0.750 7 E HN 0.475 nan 8.360 nan 0.000 0.458 8 A N 0.780 123.580 122.820 -0.032 0.000 1.972 8 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 8 A C 1.975 179.538 177.584 -0.034 0.000 1.169 8 A CA 0.967 52.987 52.037 -0.030 0.000 0.635 8 A CB -0.348 18.646 19.000 -0.010 0.000 0.810 8 A HN 0.308 nan 8.150 nan 0.000 0.446 9 L N -1.450 119.707 121.223 -0.110 0.000 2.607 9 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 9 L C 1.442 178.416 176.870 0.173 0.000 1.123 9 L CA 0.414 55.284 54.840 0.049 0.000 0.890 9 L CB -0.408 41.538 42.059 -0.189 0.000 1.103 9 L HN 0.538 nan 8.230 nan 0.000 0.468 10 G N 1.449 110.292 108.800 0.072 0.000 2.198 10 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 10 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 10 G C 0.045 174.982 174.900 0.061 0.000 1.042 10 G CA -0.133 45.015 45.100 0.079 0.000 0.791 10 G HN 0.251 nan 8.290 nan 0.000 0.502 11 L N -0.117 121.109 121.223 0.004 0.000 2.326 11 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 11 L C 0.363 177.220 176.870 -0.020 0.000 1.092 11 L CA -0.529 54.295 54.840 -0.026 0.000 0.810 11 L CB 1.047 43.048 42.059 -0.097 0.000 1.153 11 L HN -0.072 nan 8.230 nan 0.000 0.439 12 K N 2.651 123.042 120.400 -0.015 0.000 2.324 12 K HA 0.448 4.768 4.320 -0.000 0.000 0.253 12 K C -0.958 175.631 176.600 -0.018 0.000 0.932 12 K CA -0.773 55.508 56.287 -0.011 0.000 0.799 12 K CB 2.709 35.210 32.500 0.003 0.000 1.154 12 K HN 0.222 nan 8.250 nan 0.000 0.425 13 V N 5.012 124.914 119.914 -0.020 0.000 2.427 13 V HA 0.122 4.242 4.120 -0.000 0.000 0.268 13 V C 1.487 177.581 176.094 0.000 0.000 1.046 13 V CA -0.097 62.190 62.300 -0.022 0.000 0.970 13 V CB 0.389 32.190 31.823 -0.037 0.000 1.001 13 V HN 0.638 nan 8.190 nan 0.000 0.476 14 L N 3.619 124.855 121.223 0.021 0.000 2.513 14 L HA 0.332 4.672 4.340 -0.000 0.000 0.222 14 L C 0.493 177.434 176.870 0.119 0.000 1.096 14 L CA 0.376 55.245 54.840 0.049 0.000 0.857 14 L CB 0.018 42.101 42.059 0.040 0.000 1.026 14 L HN 0.773 nan 8.230 nan 0.000 0.469 15 H N -0.220 118.835 119.070 -0.025 0.000 3.123 15 H HA 0.571 5.127 4.556 -0.000 0.000 0.346 15 H C -1.852 173.458 175.328 -0.030 0.000 1.138 15 H CA -0.890 55.144 56.048 -0.022 0.000 1.273 15 H CB 1.683 31.435 29.762 -0.017 0.000 1.926 15 H HN -0.171 nan 8.280 nan 0.000 0.524 16 L N 4.324 125.198 121.223 -0.582 0.000 2.541 16 L HA 0.877 5.217 4.340 -0.000 0.000 0.266 16 L C -1.567 175.017 176.870 -0.477 0.000 0.966 16 L CA 0.248 54.831 54.840 -0.428 0.000 0.871 16 L CB 1.162 43.094 42.059 -0.211 0.000 1.232 16 L HN 0.861 nan 8.230 nan 0.000 0.408 17 A N 4.848 127.429 122.820 -0.399 0.000 2.566 17 A HA 0.972 5.292 4.320 -0.000 0.000 0.292 17 A C -2.945 174.582 177.584 -0.094 0.000 1.112 17 A CA -1.642 50.268 52.037 -0.211 0.000 0.707 17 A CB 1.365 20.278 19.000 -0.144 0.000 1.302 17 A HN 0.494 nan 8.150 nan 0.000 0.409 18 P HA 0.220 nan 4.420 nan 0.000 0.260 18 P C 1.039 178.355 177.300 0.027 0.000 1.172 18 P CA 2.448 65.541 63.100 -0.012 0.000 0.760 18 P CB 0.376 32.075 31.700 -0.002 0.000 0.773 19 G N 2.182 111.015 108.800 0.054 0.000 2.189 19 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.267 19 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.267 19 G C -0.085 174.920 174.900 0.175 0.000 0.975 19 G CA 0.602 45.798 45.100 0.160 0.000 0.644 19 G HN 0.678 nan 8.290 nan 0.000 0.537 20 E N -1.359 118.884 120.200 0.072 0.000 2.413 20 E HA 0.831 5.181 4.350 -0.000 0.000 0.277 20 E C -0.549 176.052 176.600 0.003 0.000 0.958 20 E CA -0.749 55.699 56.400 0.080 0.000 0.779 20 E CB 1.953 31.733 29.700 0.133 0.000 1.278 20 E HN 1.474 nan 8.360 nan 0.000 0.456 21 A N 0.881 123.719 122.820 0.029 0.000 2.605 21 A HA 0.604 4.924 4.320 -0.000 0.000 0.294 21 A C -1.663 175.942 177.584 0.035 0.000 1.062 21 A CA -0.703 51.328 52.037 -0.011 0.000 0.682 21 A CB 1.975 20.918 19.000 -0.096 0.000 1.278 21 A HN 0.380 nan 8.150 nan 0.000 0.410 22 V N 1.247 121.188 119.914 0.046 0.000 2.569 22 V HA 0.590 4.710 4.120 -0.000 0.000 0.301 22 V C -0.729 175.362 176.094 -0.005 0.000 1.044 22 V CA -0.517 61.802 62.300 0.032 0.000 0.874 22 V CB 1.569 33.436 31.823 0.073 0.000 1.002 22 V HN 0.822 nan 8.190 nan 0.000 0.424 23 V N 3.543 123.432 119.914 -0.043 0.000 2.604 23 V HA 0.931 5.051 4.120 -0.000 0.000 0.305 23 V C 0.240 176.301 176.094 -0.054 0.000 1.043 23 V CA -0.389 61.876 62.300 -0.059 0.000 0.888 23 V CB 1.916 33.677 31.823 -0.102 0.000 0.995 23 V HN 1.021 nan 8.190 nan 0.000 0.429 24 A N 2.710 125.510 122.820 -0.034 0.000 2.384 24 A HA 1.063 5.383 4.320 -0.000 0.000 0.312 24 A C 0.001 177.585 177.584 0.000 0.000 1.113 24 A CA -0.108 51.921 52.037 -0.013 0.000 0.779 24 A CB 2.055 21.059 19.000 0.008 0.000 1.307 24 A HN 1.425 nan 8.150 nan 0.000 0.436 25 G N -0.635 108.192 108.800 0.045 0.000 2.576 25 G HA2 0.536 4.496 3.960 -0.000 0.000 0.290 25 G HA3 0.536 4.496 3.960 -0.000 0.000 0.290 25 G C -1.771 173.245 174.900 0.194 0.000 1.442 25 G CA -0.341 44.836 45.100 0.127 0.000 0.792 25 G HN 0.844 nan 8.290 nan 0.000 0.491 26 E N 0.030 120.378 120.200 0.247 0.000 2.234 26 E HA 0.505 4.855 4.350 -0.000 0.000 0.266 26 E C -0.717 175.990 176.600 0.178 0.000 0.877 26 E CA -0.714 55.794 56.400 0.179 0.000 0.758 26 E CB 2.368 32.124 29.700 0.094 0.000 1.170 26 E HN 0.290 nan 8.360 nan 0.000 0.415 27 V N 5.279 125.247 119.914 0.090 0.000 2.425 27 V HA 0.109 4.229 4.120 -0.000 0.000 0.276 27 V C 0.633 176.669 176.094 -0.097 0.000 1.017 27 V CA 0.449 62.703 62.300 -0.076 0.000 1.062 27 V CB -0.169 31.621 31.823 -0.055 0.000 0.997 27 V HN 0.631 nan 8.190 nan 0.000 0.476 28 R N 3.511 123.871 120.500 -0.234 0.000 2.705 28 R HA 0.644 4.984 4.340 -0.000 0.000 0.246 28 R C 1.534 177.625 176.300 -0.349 0.000 1.142 28 R CA -0.244 55.636 56.100 -0.366 0.000 1.114 28 R CB 0.687 30.639 30.300 -0.580 0.000 1.256 28 R HN 0.622 nan 8.270 nan 0.000 0.536 29 A N 1.135 123.799 122.820 -0.260 0.000 1.933 29 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 29 A C 1.370 178.838 177.584 -0.193 0.000 1.175 29 A CA 1.997 53.926 52.037 -0.180 0.000 0.628 29 A CB -0.580 18.343 19.000 -0.128 0.000 0.814 29 A HN 0.872 nan 8.150 nan 0.000 0.444 30 D N -1.229 119.000 120.400 -0.284 0.000 2.352 30 D HA -0.105 4.535 4.640 -0.000 0.000 0.232 30 D C 0.764 176.980 176.300 -0.141 0.000 1.055 30 D CA 0.695 54.571 54.000 -0.206 0.000 0.891 30 D CB -0.824 39.859 40.800 -0.196 0.000 0.897 30 D HN 0.762 nan 8.370 nan 0.000 0.529 31 H N -0.600 118.341 119.070 -0.216 0.000 2.594 31 H HA 0.320 4.876 4.556 -0.000 0.000 0.279 31 H C 0.400 175.627 175.328 -0.169 0.000 1.042 31 H CA -0.570 55.289 56.048 -0.316 0.000 1.177 31 H CB 0.866 30.131 29.762 -0.828 0.000 1.524 31 H HN -0.014 nan 8.280 nan 0.000 0.537 32 L N 1.564 122.785 121.223 -0.003 0.000 2.399 32 L HA 0.185 4.525 4.340 -0.000 0.000 0.265 32 L C 0.404 177.318 176.870 0.073 0.000 1.089 32 L CA -0.969 53.873 54.840 0.004 0.000 0.802 32 L CB 0.845 42.876 42.059 -0.047 0.000 1.180 32 L HN 0.334 nan 8.230 nan 0.000 0.454 33 N N 0.303 119.028 118.700 0.042 0.000 2.566 33 N HA 0.235 4.975 4.740 -0.000 0.000 0.299 33 N C 0.595 176.135 175.510 0.049 0.000 1.277 33 N CA -0.756 52.352 53.050 0.097 0.000 0.965 33 N CB 0.447 38.928 38.487 -0.009 0.000 1.142 33 N HN 0.538 nan 8.380 nan 0.000 0.596 34 L N -1.024 120.262 121.223 0.105 0.000 2.131 34 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 34 L C 1.052 177.993 176.870 0.118 0.000 1.092 34 L CA 1.244 56.144 54.840 0.101 0.000 0.759 34 L CB -0.520 41.601 42.059 0.105 0.000 0.903 34 L HN 0.736 nan 8.230 nan 0.000 0.435 35 H N -1.975 117.092 119.070 -0.005 0.000 2.550 35 H HA 0.259 4.815 4.556 0.000 0.000 0.304 35 H C 1.079 176.403 175.328 -0.005 0.000 1.086 35 H CA 0.398 56.441 56.048 -0.008 0.000 1.089 35 H CB -0.064 29.688 29.762 -0.017 0.000 1.528 35 H HN 0.281 nan 8.280 nan 0.000 0.539 36 G N 1.211 109.922 108.800 -0.148 0.000 2.205 36 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.261 36 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.261 36 G C 0.557 175.344 174.900 -0.189 0.000 0.980 36 G CA 0.716 45.732 45.100 -0.140 0.000 0.632 36 G HN 0.876 nan 8.290 nan 0.000 0.533 37 T N -1.646 112.702 114.554 -0.344 0.000 2.936 37 T HA 0.788 5.138 4.350 -0.000 0.000 0.282 37 T C 0.572 175.193 174.700 -0.132 0.000 1.003 37 T CA 0.296 62.264 62.100 -0.220 0.000 1.005 37 T CB 1.924 70.651 68.868 -0.235 0.000 1.097 37 T HN 1.729 nan 8.240 nan 0.000 0.532 38 A N 2.054 124.851 122.820 -0.037 0.000 2.537 38 A HA 0.164 4.484 4.320 -0.000 0.000 0.260 38 A C 0.645 178.291 177.584 0.104 0.000 1.082 38 A CA -0.177 51.891 52.037 0.051 0.000 0.765 38 A CB -0.901 18.178 19.000 0.132 0.000 1.019 38 A HN 0.918 nan 8.150 nan 0.000 0.507 39 H N 2.364 121.463 119.070 0.048 0.000 2.948 39 H HA 0.017 4.573 4.556 0.000 0.000 0.351 39 H C 1.596 177.005 175.328 0.135 0.000 1.079 39 H CA 1.310 57.401 56.048 0.071 0.000 1.407 39 H CB 0.906 30.726 29.762 0.097 0.000 1.373 39 H HN 0.659 nan 8.280 nan 0.000 0.605 40 G N 3.035 111.853 108.800 0.030 0.000 2.422 40 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 40 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 40 G C 1.675 176.867 174.900 0.487 0.000 1.146 40 G CA 0.557 45.746 45.100 0.149 0.000 0.769 40 G HN 0.714 nan 8.290 nan 0.000 0.547 41 G N 0.185 109.395 108.800 0.683 0.000 2.448 41 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.219 41 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.219 41 G C 1.531 176.659 174.900 0.379 0.000 1.127 41 G CA 0.864 46.224 45.100 0.433 0.000 0.766 41 G HN 0.385 nan 8.290 nan 0.000 0.552 42 F N 1.126 121.204 119.950 0.214 0.000 2.098 42 F HA 0.130 4.657 4.527 -0.000 0.000 0.294 42 F C 2.414 178.261 175.800 0.077 0.000 1.107 42 F CA 0.996 59.021 58.000 0.042 0.000 1.234 42 F CB -0.279 38.678 39.000 -0.072 0.000 1.002 42 F HN 0.025 nan 8.300 nan 0.000 0.472 43 L N -0.815 120.479 121.223 0.119 0.000 2.131 43 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 43 L C 2.357 179.221 176.870 -0.009 0.000 1.092 43 L CA 1.597 56.442 54.840 0.008 0.000 0.759 43 L CB -0.985 41.230 42.059 0.260 0.000 0.903 43 L HN 0.298 nan 8.230 nan 0.000 0.435 44 Y N 0.616 120.948 120.300 0.054 0.000 2.220 44 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 44 Y C 2.504 178.398 175.900 -0.010 0.000 1.129 44 Y CA 1.082 59.224 58.100 0.070 0.000 1.161 44 Y CB -0.199 38.369 38.460 0.181 0.000 0.997 44 Y HN 0.071 nan 8.280 nan 0.000 0.522 45 A N 0.352 123.263 122.820 0.152 0.000 1.940 45 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 45 A C 2.175 179.636 177.584 -0.204 0.000 1.176 45 A CA 1.793 53.876 52.037 0.077 0.000 0.631 45 A CB -1.252 17.837 19.000 0.148 0.000 0.814 45 A HN 0.574 nan 8.150 nan 0.000 0.446 46 L N -0.158 120.833 121.223 -0.388 0.000 1.970 46 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 46 L C 2.704 179.352 176.870 -0.371 0.000 1.071 46 L CA 2.529 57.122 54.840 -0.411 0.000 0.751 46 L CB -0.904 40.858 42.059 -0.495 0.000 0.889 46 L HN 0.330 nan 8.230 nan 0.000 0.432 47 A N -0.967 121.583 122.820 -0.450 0.000 1.902 47 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 47 A C 2.090 179.098 177.584 -0.960 0.000 1.181 47 A CA 1.944 53.580 52.037 -0.668 0.000 0.623 47 A CB -1.121 17.449 19.000 -0.717 0.000 0.818 47 A HN 0.634 nan 8.150 nan 0.000 0.443 48 D N -0.664 119.204 120.400 -0.886 0.000 2.144 48 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 48 D C 2.080 178.260 176.300 -0.200 0.000 0.984 48 D CA 1.564 55.219 54.000 -0.575 0.000 0.834 48 D CB 0.003 40.602 40.800 -0.335 0.000 0.955 48 D HN 0.344 nan 8.370 nan 0.000 0.465 49 S N -0.543 115.032 115.700 -0.207 0.000 2.368 49 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 49 S C 2.064 176.567 174.600 -0.162 0.000 1.029 49 S CA 0.994 59.116 58.200 -0.130 0.000 0.988 49 S CB -0.396 62.732 63.200 -0.120 0.000 0.838 49 S HN 0.461 nan 8.310 nan 0.000 0.462 50 A N 1.058 123.752 122.820 -0.210 0.000 1.902 50 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 50 A C 1.901 179.370 177.584 -0.192 0.000 1.181 50 A CA 1.446 53.373 52.037 -0.184 0.000 0.623 50 A CB -0.860 18.031 19.000 -0.181 0.000 0.818 50 A HN 0.519 nan 8.150 nan 0.000 0.443 51 F N 1.268 120.970 119.950 -0.412 0.000 2.095 51 F HA -0.092 4.435 4.527 0.000 0.000 0.298 51 F C 2.442 178.032 175.800 -0.350 0.000 1.104 51 F CA 1.335 59.100 58.000 -0.392 0.000 1.232 51 F CB -0.661 38.083 39.000 -0.426 0.000 0.987 51 F HN 0.238 nan 8.300 nan 0.000 0.475 52 A N 0.914 123.491 122.820 -0.405 0.000 1.877 52 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 52 A C 2.350 179.701 177.584 -0.388 0.000 1.186 52 A CA 1.904 53.667 52.037 -0.456 0.000 0.620 52 A CB -1.253 17.641 19.000 -0.177 0.000 0.822 52 A HN 0.528 nan 8.150 nan 0.000 0.443 53 L N -0.866 120.188 121.223 -0.282 0.000 2.017 53 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 53 L C 3.135 179.840 176.870 -0.275 0.000 1.073 53 L CA 1.127 55.830 54.840 -0.228 0.000 0.745 53 L CB -0.568 41.391 42.059 -0.167 0.000 0.894 53 L HN 0.436 nan 8.230 nan 0.000 0.432 54 A N 0.145 122.758 122.820 -0.344 0.000 1.877 54 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 54 A C 2.536 179.815 177.584 -0.507 0.000 1.186 54 A CA 2.094 53.914 52.037 -0.362 0.000 0.620 54 A CB -0.829 17.959 19.000 -0.353 0.000 0.822 54 A HN 0.523 nan 8.150 nan 0.000 0.443 55 S N 0.193 115.369 115.700 -0.874 0.000 2.399 55 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 55 S C 1.577 176.001 174.600 -0.293 0.000 1.022 55 S CA 1.334 59.110 58.200 -0.706 0.000 0.983 55 S CB -0.675 62.014 63.200 -0.851 0.000 0.803 55 S HN 0.583 nan 8.310 nan 0.000 0.480 56 N N 1.709 120.236 118.700 -0.289 0.000 2.512 56 N HA -0.028 4.712 4.740 -0.000 0.000 0.183 56 N C 1.595 177.034 175.510 -0.120 0.000 1.073 56 N CA 1.431 54.377 53.050 -0.173 0.000 0.911 56 N CB -0.388 38.002 38.487 -0.162 0.000 0.964 56 N HN 0.846 nan 8.380 nan 0.000 0.447 57 T N -1.647 112.836 114.554 -0.119 0.000 3.072 57 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 57 T C 1.478 176.151 174.700 -0.046 0.000 1.127 57 T CA 0.503 62.556 62.100 -0.078 0.000 1.107 57 T CB 0.134 68.958 68.868 -0.073 0.000 0.910 57 T HN -0.035 nan 8.240 nan 0.000 0.513 58 R N 1.330 121.808 120.500 -0.036 0.000 2.334 58 R HA 0.494 4.834 4.340 -0.000 0.000 0.216 58 R C 1.256 177.535 176.300 -0.035 0.000 0.905 58 R CA 0.471 56.561 56.100 -0.017 0.000 1.064 58 R CB -0.030 30.281 30.300 0.019 0.000 1.046 58 R HN 0.626 nan 8.270 nan 0.000 0.508 59 G N 1.715 110.485 108.800 -0.050 0.000 2.392 59 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.677 59 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.677 59 G C -2.963 171.900 174.900 -0.062 0.000 1.334 59 G CA -1.260 43.809 45.100 -0.052 0.000 0.961 59 G HN -0.142 nan 8.290 nan 0.000 0.616 60 P HA 0.410 nan 4.420 nan 0.000 0.261 60 P C -0.066 177.201 177.300 -0.054 0.000 1.183 60 P CA 1.088 64.159 63.100 -0.048 0.000 0.761 60 P CB 1.025 32.709 31.700 -0.027 0.000 0.785 61 A N 3.421 126.207 122.820 -0.056 0.000 2.486 61 A HA 0.590 4.910 4.320 -0.000 0.000 0.300 61 A C -1.250 176.331 177.584 -0.006 0.000 1.048 61 A CA -0.761 51.250 52.037 -0.042 0.000 0.696 61 A CB 2.122 21.073 19.000 -0.083 0.000 1.278 61 A HN 0.414 nan 8.150 nan 0.000 0.405 62 V N 1.758 121.724 119.914 0.085 0.000 2.555 62 V HA 0.754 4.874 4.120 -0.000 0.000 0.302 62 V C 0.544 176.741 176.094 0.171 0.000 1.038 62 V CA -0.045 62.325 62.300 0.116 0.000 0.887 62 V CB 1.461 33.375 31.823 0.151 0.000 0.991 62 V HN 1.815 nan 8.190 nan 0.000 0.434 63 A N 5.932 128.868 122.820 0.193 0.000 2.462 63 A HA 0.512 4.832 4.320 -0.000 0.000 0.243 63 A C 0.462 178.193 177.584 0.245 0.000 1.076 63 A CA 0.104 52.339 52.037 0.329 0.000 0.773 63 A CB 0.366 19.647 19.000 0.468 0.000 1.010 63 A HN 0.990 nan 8.150 nan 0.000 0.493 64 L N 1.240 122.610 121.223 0.246 0.000 2.590 64 L HA 0.255 4.595 4.340 -0.000 0.000 0.181 64 L C 1.067 178.000 176.870 0.105 0.000 1.134 64 L CA 0.710 55.641 54.840 0.152 0.000 0.850 64 L CB 0.029 42.178 42.059 0.149 0.000 1.172 64 L HN 0.670 nan 8.230 nan 0.000 0.498 65 S N -0.976 114.779 115.700 0.092 0.000 2.547 65 S HA 0.592 5.062 4.470 -0.000 0.000 0.281 65 S C -1.175 173.375 174.600 -0.083 0.000 1.118 65 S CA -0.658 57.549 58.200 0.011 0.000 0.947 65 S CB 1.365 64.564 63.200 -0.003 0.000 1.053 65 S HN 0.212 nan 8.310 nan 0.000 0.482 66 C N 3.569 122.774 119.300 -0.159 0.000 2.712 66 C HA 0.754 5.214 4.460 -0.000 0.000 0.308 66 C C -0.329 174.433 174.990 -0.380 0.000 1.201 66 C CA -0.911 57.843 59.018 -0.440 0.000 1.554 66 C CB 1.554 29.003 27.740 -0.485 0.000 2.117 66 C HN 0.989 nan 8.230 nan 0.000 0.480 67 R N 2.083 122.245 120.500 -0.563 0.000 2.561 67 R HA 0.761 5.101 4.340 -0.000 0.000 0.297 67 R C -1.401 174.645 176.300 -0.424 0.000 0.969 67 R CA -0.531 55.357 56.100 -0.354 0.000 0.879 67 R CB 1.397 31.550 30.300 -0.244 0.000 1.178 67 R HN 0.759 nan 8.270 nan 0.000 0.445 68 M N 3.847 123.296 119.600 -0.251 0.000 2.134 68 M HA 0.354 4.834 4.480 -0.000 0.000 0.310 68 M C -1.788 174.251 176.300 -0.435 0.000 0.966 68 M CA -0.272 54.839 55.300 -0.316 0.000 0.922 68 M CB 1.602 34.098 32.600 -0.173 0.000 1.537 68 M HN 0.464 nan 8.290 nan 0.000 0.424 69 D N 4.878 124.980 120.400 -0.497 0.000 2.349 69 D HA 0.237 4.877 4.640 -0.000 0.000 0.232 69 D C -1.326 174.436 176.300 -0.896 0.000 1.071 69 D CA 0.167 53.862 54.000 -0.508 0.000 0.832 69 D CB 0.775 41.368 40.800 -0.344 0.000 1.086 69 D HN 0.512 nan 8.370 nan 0.000 0.504 70 Y N 1.509 121.544 120.300 -0.442 0.000 2.313 70 Y HA 0.180 4.730 4.550 -0.000 0.000 0.332 70 Y C 0.777 176.485 175.900 -0.319 0.000 1.071 70 Y CA -0.617 57.256 58.100 -0.378 0.000 1.169 70 Y CB 0.698 39.088 38.460 -0.115 0.000 1.192 70 Y HN 0.299 nan 8.280 nan 0.000 0.487 71 F N 0.193 120.255 119.950 0.186 0.000 2.537 71 F HA 0.351 4.878 4.527 -0.000 0.000 0.277 71 F C 0.336 176.201 175.800 0.109 0.000 1.013 71 F CA -0.453 57.618 58.000 0.118 0.000 1.332 71 F CB 0.149 39.195 39.000 0.077 0.000 1.108 71 F HN 0.179 nan 8.300 nan 0.000 0.679 72 R N 0.971 121.647 120.500 0.295 0.000 2.686 72 R HA 0.457 4.797 4.340 -0.000 0.000 0.283 72 R C -2.732 173.661 176.300 0.155 0.000 0.978 72 R CA -1.870 54.346 56.100 0.194 0.000 0.897 72 R CB 1.410 31.811 30.300 0.170 0.000 1.192 72 R HN -0.140 nan 8.270 nan 0.000 0.457 73 P HA 0.305 nan 4.420 nan 0.000 0.279 73 P C -0.935 176.411 177.300 0.077 0.000 1.252 73 P CA -0.414 62.735 63.100 0.083 0.000 0.811 73 P CB 1.223 32.958 31.700 0.058 0.000 1.035 74 L N 0.549 121.812 121.223 0.067 0.000 2.381 74 L HA 0.649 4.989 4.340 -0.000 0.000 0.268 74 L C 0.744 177.629 176.870 0.026 0.000 0.997 74 L CA -0.725 54.153 54.840 0.063 0.000 0.818 74 L CB 2.333 44.453 42.059 0.102 0.000 1.310 74 L HN 0.505 nan 8.230 nan 0.000 0.416 75 G N 0.681 109.491 108.800 0.017 0.000 2.491 75 G HA2 0.656 4.616 3.960 -0.000 0.000 0.327 75 G HA3 0.656 4.616 3.960 -0.000 0.000 0.327 75 G C -0.398 174.495 174.900 -0.012 0.000 1.189 75 G CA -0.477 44.617 45.100 -0.009 0.000 0.956 75 G HN 0.764 nan 8.290 nan 0.000 0.491 76 A N -1.199 121.601 122.820 -0.033 0.000 2.586 76 A HA 0.479 4.799 4.320 -0.000 0.000 0.231 76 A C 1.698 179.268 177.584 -0.023 0.000 1.055 76 A CA 1.580 53.591 52.037 -0.044 0.000 0.756 76 A CB -0.398 18.568 19.000 -0.058 0.000 0.988 76 A HN 2.632 nan 8.150 nan 0.000 0.509 77 G N 0.303 109.090 108.800 -0.021 0.000 2.241 77 G HA2 0.131 4.091 3.960 -0.000 0.000 0.244 77 G HA3 0.131 4.091 3.960 -0.000 0.000 0.244 77 G C 0.702 175.613 174.900 0.018 0.000 0.998 77 G CA 0.594 45.692 45.100 -0.004 0.000 0.621 77 G HN 2.334 nan 8.290 nan 0.000 0.519 78 A N 0.801 123.639 122.820 0.030 0.000 2.511 78 A HA 0.595 4.915 4.320 -0.000 0.000 0.242 78 A C 0.764 178.392 177.584 0.073 0.000 1.069 78 A CA 0.356 52.424 52.037 0.051 0.000 0.763 78 A CB 0.139 19.178 19.000 0.064 0.000 1.001 78 A HN 0.528 nan 8.150 nan 0.000 0.498 79 R N 1.593 122.132 120.500 0.065 0.000 2.229 79 R HA 0.482 4.822 4.340 -0.000 0.000 0.328 79 R C -0.882 175.463 176.300 0.076 0.000 1.009 79 R CA -0.405 55.737 56.100 0.070 0.000 0.864 79 R CB 1.494 31.823 30.300 0.048 0.000 1.085 79 R HN 0.471 nan 8.270 nan 0.000 0.453 80 V N 2.709 122.680 119.914 0.094 0.000 2.769 80 V HA 0.393 4.513 4.120 -0.000 0.000 0.312 80 V C -0.840 175.275 176.094 0.036 0.000 1.061 80 V CA -0.583 61.763 62.300 0.076 0.000 0.931 80 V CB 2.241 34.132 31.823 0.113 0.000 1.010 80 V HN 0.772 nan 8.190 nan 0.000 0.433 81 E N 3.455 123.665 120.200 0.016 0.000 2.266 81 E HA 0.751 5.101 4.350 -0.000 0.000 0.268 81 E C -1.041 175.541 176.600 -0.031 0.000 0.879 81 E CA -0.834 55.561 56.400 -0.008 0.000 0.762 81 E CB 2.165 31.866 29.700 0.003 0.000 1.199 81 E HN 0.904 nan 8.360 nan 0.000 0.422 82 A N 3.589 126.371 122.820 -0.063 0.000 2.267 82 A HA 0.474 4.794 4.320 -0.000 0.000 0.315 82 A C -0.556 176.990 177.584 -0.064 0.000 1.297 82 A CA -0.627 51.354 52.037 -0.094 0.000 0.865 82 A CB 0.384 19.280 19.000 -0.174 0.000 1.165 82 A HN 0.563 nan 8.150 nan 0.000 0.513 83 R N 2.067 122.548 120.500 -0.032 0.000 2.239 83 R HA 0.549 4.889 4.340 -0.000 0.000 0.332 83 R C -0.174 176.137 176.300 0.018 0.000 0.988 83 R CA -0.118 55.983 56.100 0.002 0.000 0.859 83 R CB 1.733 32.044 30.300 0.018 0.000 1.148 83 R HN 0.721 nan 8.270 nan 0.000 0.482 84 A N 3.105 125.939 122.820 0.024 0.000 2.274 84 A HA 0.565 4.886 4.320 -0.000 0.000 0.309 84 A C -0.027 177.642 177.584 0.142 0.000 1.226 84 A CA -0.642 51.439 52.037 0.074 0.000 0.853 84 A CB 0.843 19.850 19.000 0.011 0.000 1.146 84 A HN 0.548 nan 8.150 nan 0.000 0.518 85 V N 0.449 120.488 119.914 0.208 0.000 2.823 85 V HA 0.634 4.754 4.120 -0.000 0.000 0.312 85 V C -0.348 175.906 176.094 0.266 0.000 1.072 85 V CA -0.838 61.584 62.300 0.202 0.000 0.937 85 V CB 1.618 33.511 31.823 0.117 0.000 1.013 85 V HN 0.928 nan 8.190 nan 0.000 0.430 86 E N 1.962 122.273 120.200 0.185 0.000 2.259 86 E HA 0.427 4.777 4.350 -0.000 0.000 0.281 86 E C 0.039 176.556 176.600 -0.138 0.000 1.037 86 E CA -0.287 56.042 56.400 -0.118 0.000 0.854 86 E CB 1.872 31.527 29.700 -0.075 0.000 1.051 86 E HN 0.689 nan 8.360 nan 0.000 0.409 87 V N 3.769 123.548 119.914 -0.224 0.000 3.085 87 V HA 0.098 4.218 4.120 -0.000 0.000 0.245 87 V C 0.269 176.288 176.094 -0.125 0.000 1.114 87 V CA 0.398 62.629 62.300 -0.114 0.000 1.108 87 V CB 0.014 31.798 31.823 -0.065 0.000 0.798 87 V HN 0.667 nan 8.190 nan 0.000 0.471 88 N N -0.258 118.323 118.700 -0.197 0.000 2.371 88 N HA 0.490 5.230 4.740 -0.000 0.000 0.280 88 N C -1.836 173.570 175.510 -0.172 0.000 1.084 88 N CA -0.429 52.538 53.050 -0.139 0.000 0.892 88 N CB 2.081 40.517 38.487 -0.087 0.000 1.653 88 N HN 0.037 nan 8.380 nan 0.000 0.480 89 L N 2.144 123.302 121.223 -0.107 0.000 2.376 89 L HA 0.742 5.082 4.340 -0.000 0.000 0.275 89 L C -1.084 175.756 176.870 -0.049 0.000 0.987 89 L CA -0.011 54.780 54.840 -0.082 0.000 0.828 89 L CB 1.523 43.545 42.059 -0.061 0.000 1.249 89 L HN 0.607 nan 8.230 nan 0.000 0.409 90 S N 3.397 119.073 115.700 -0.040 0.000 2.751 90 S HA 0.524 4.994 4.470 -0.000 0.000 0.310 90 S C 0.813 175.389 174.600 -0.040 0.000 1.128 90 S CA -0.664 57.517 58.200 -0.031 0.000 0.931 90 S CB 2.011 65.199 63.200 -0.020 0.000 1.177 90 S HN 0.727 nan 8.310 nan 0.000 0.530 91 R N 0.289 120.766 120.500 -0.038 0.000 2.081 91 R HA 0.019 4.359 4.340 -0.000 0.000 0.235 91 R C 0.909 177.152 176.300 -0.094 0.000 1.131 91 R CA 1.398 57.467 56.100 -0.052 0.000 0.960 91 R CB 0.030 30.308 30.300 -0.037 0.000 0.856 91 R HN 0.324 nan 8.270 nan 0.000 0.436 92 R N -0.189 120.251 120.500 -0.099 0.000 2.476 92 R HA 0.144 4.484 4.340 -0.000 0.000 0.276 92 R C 0.067 176.244 176.300 -0.205 0.000 0.941 92 R CA 0.580 56.554 56.100 -0.209 0.000 1.088 92 R CB 1.230 31.445 30.300 -0.142 0.000 1.216 92 R HN 0.357 nan 8.270 nan 0.000 0.533 93 T N -2.626 111.886 114.554 -0.070 0.000 2.843 93 T HA 0.853 5.203 4.350 -0.000 0.000 0.302 93 T C -1.121 173.586 174.700 0.012 0.000 1.232 93 T CA -0.785 61.318 62.100 0.005 0.000 1.009 93 T CB 2.679 71.592 68.868 0.076 0.000 1.254 93 T HN 0.061 nan 8.240 nan 0.000 0.504 94 A N 0.871 123.728 122.820 0.062 0.000 2.574 94 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 94 A C -0.587 177.027 177.584 0.050 0.000 1.062 94 A CA -0.883 51.160 52.037 0.010 0.000 0.686 94 A CB 1.723 20.763 19.000 0.067 0.000 1.285 94 A HN 0.980 nan 8.150 nan 0.000 0.403 95 T N 1.303 115.754 114.554 -0.171 0.000 2.861 95 T HA 0.690 5.040 4.350 -0.000 0.000 0.287 95 T C -1.515 173.000 174.700 -0.308 0.000 1.003 95 T CA -0.026 62.049 62.100 -0.042 0.000 0.977 95 T CB 0.740 69.600 68.868 -0.012 0.000 0.996 95 T HN 0.420 nan 8.240 nan 0.000 0.448 96 Y N 0.843 121.296 120.300 0.254 0.000 2.499 96 Y HA 0.647 5.197 4.550 0.000 0.000 0.347 96 Y C 0.252 176.280 175.900 0.213 0.000 0.987 96 Y CA -1.325 56.922 58.100 0.246 0.000 1.044 96 Y CB 1.746 40.427 38.460 0.368 0.000 1.245 96 Y HN 0.484 nan 8.280 nan 0.000 0.461 97 R N 1.558 122.234 120.500 0.292 0.000 2.393 97 R HA 0.820 5.160 4.340 -0.000 0.000 0.310 97 R C -2.161 174.271 176.300 0.220 0.000 0.968 97 R CA -0.586 55.644 56.100 0.217 0.000 0.867 97 R CB 1.102 31.478 30.300 0.127 0.000 1.124 97 R HN 0.568 nan 8.270 nan 0.000 0.450 98 V N 4.401 124.444 119.914 0.215 0.000 2.407 98 V HA 0.273 4.393 4.120 -0.000 0.000 0.291 98 V C -0.560 175.573 176.094 0.065 0.000 1.018 98 V CA -0.793 61.557 62.300 0.083 0.000 0.842 98 V CB 1.570 33.314 31.823 -0.132 0.000 0.996 98 V HN 0.843 nan 8.190 nan 0.000 0.426 99 E N 3.444 123.672 120.200 0.048 0.000 2.200 99 E HA 0.451 4.801 4.350 -0.000 0.000 0.283 99 E C -1.013 175.599 176.600 0.021 0.000 1.015 99 E CA -0.587 55.847 56.400 0.056 0.000 0.819 99 E CB 2.432 32.173 29.700 0.068 0.000 1.081 99 E HN 0.428 nan 8.360 nan 0.000 0.397 100 V N 4.407 124.335 119.914 0.023 0.000 2.348 100 V HA 0.169 4.289 4.120 -0.000 0.000 0.270 100 V C -0.081 176.043 176.094 0.051 0.000 1.037 100 V CA -0.538 61.766 62.300 0.006 0.000 0.872 100 V CB 1.065 32.880 31.823 -0.015 0.000 1.002 100 V HN 0.401 nan 8.190 nan 0.000 0.464 101 V N 4.002 123.941 119.914 0.041 0.000 2.555 101 V HA 0.638 4.758 4.120 -0.000 0.000 0.302 101 V C -0.033 176.092 176.094 0.052 0.000 1.038 101 V CA -0.309 62.023 62.300 0.054 0.000 0.887 101 V CB 2.110 33.959 31.823 0.043 0.000 0.991 101 V HN 0.791 nan 8.190 nan 0.000 0.434 102 S N 2.718 118.455 115.700 0.062 0.000 2.672 102 S HA 0.461 4.931 4.470 -0.000 0.000 0.291 102 S C -0.082 174.549 174.600 0.051 0.000 1.145 102 S CA -0.465 57.771 58.200 0.060 0.000 1.013 102 S CB 0.747 63.992 63.200 0.075 0.000 1.017 102 S HN 0.893 nan 8.310 nan 0.000 0.487 103 E N 2.818 123.043 120.200 0.041 0.000 2.360 103 E HA -0.245 4.105 4.350 -0.000 0.000 0.238 103 E C 0.838 177.457 176.600 0.031 0.000 1.186 103 E CA 0.709 57.129 56.400 0.033 0.000 0.719 103 E CB -1.699 28.022 29.700 0.034 0.000 1.236 103 E HN 1.422 nan 8.360 nan 0.000 0.386 104 G N -0.482 108.336 108.800 0.031 0.000 2.168 104 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 104 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 104 G C 0.103 175.023 174.900 0.033 0.000 0.977 104 G CA 0.805 45.921 45.100 0.027 0.000 0.659 104 G HN 0.137 nan 8.290 nan 0.000 0.533 105 K N -0.328 120.099 120.400 0.045 0.000 2.207 105 K HA 0.571 4.891 4.320 -0.000 0.000 0.255 105 K C -0.295 176.353 176.600 0.081 0.000 0.941 105 K CA -1.243 55.078 56.287 0.056 0.000 0.825 105 K CB 2.121 34.658 32.500 0.061 0.000 1.119 105 K HN 0.175 nan 8.250 nan 0.000 0.430 106 L N 4.385 125.664 121.223 0.094 0.000 2.363 106 L HA 0.049 4.389 4.340 -0.000 0.000 0.286 106 L C 0.818 177.842 176.870 0.258 0.000 1.106 106 L CA 0.371 55.304 54.840 0.155 0.000 0.859 106 L CB 0.253 42.397 42.059 0.143 0.000 1.223 106 L HN 0.474 nan 8.230 nan 0.000 0.446 107 V N 4.581 124.619 119.914 0.206 0.000 2.453 107 V HA 0.195 4.315 4.120 -0.000 0.000 0.247 107 V C 1.056 177.258 176.094 0.179 0.000 1.048 107 V CA 1.291 63.713 62.300 0.203 0.000 1.049 107 V CB -0.822 31.085 31.823 0.139 0.000 0.672 107 V HN 0.901 nan 8.190 nan 0.000 0.457 108 A N -0.854 122.020 122.820 0.090 0.000 2.601 108 A HA 0.730 5.051 4.320 -0.000 0.000 0.291 108 A C -2.071 175.436 177.584 -0.129 0.000 1.075 108 A CA -0.433 51.452 52.037 -0.254 0.000 0.671 108 A CB 1.639 20.471 19.000 -0.280 0.000 1.277 108 A HN 0.111 nan 8.150 nan 0.000 0.417 109 L N 0.705 121.750 121.223 -0.298 0.000 2.376 109 L HA 0.840 5.180 4.340 -0.000 0.000 0.275 109 L C -1.599 175.233 176.870 -0.064 0.000 0.987 109 L CA -0.478 54.344 54.840 -0.030 0.000 0.828 109 L CB 1.292 43.444 42.059 0.155 0.000 1.249 109 L HN 0.734 nan 8.230 nan 0.000 0.409 110 F N 3.741 123.595 119.950 -0.160 0.000 2.458 110 F HA 0.786 5.313 4.527 0.000 0.000 0.336 110 F C -0.558 175.153 175.800 -0.148 0.000 1.114 110 F CA -0.130 57.749 58.000 -0.202 0.000 0.987 110 F CB 1.919 40.759 39.000 -0.266 0.000 1.130 110 F HN 0.521 nan 8.300 nan 0.000 0.458 111 T N 4.442 118.718 114.554 -0.464 0.000 2.841 111 T HA 0.732 5.082 4.350 -0.000 0.000 0.285 111 T C -0.368 173.967 174.700 -0.607 0.000 0.991 111 T CA -0.739 61.196 62.100 -0.275 0.000 0.966 111 T CB 1.315 70.076 68.868 -0.177 0.000 0.962 111 T HN 0.941 nan 8.240 nan 0.000 0.438 112 G N 1.278 109.909 108.800 -0.282 0.000 2.659 112 G HA2 0.660 4.620 3.960 -0.000 0.000 0.296 112 G HA3 0.660 4.620 3.960 -0.000 0.000 0.296 112 G C -1.184 173.848 174.900 0.220 0.000 1.369 112 G CA -0.605 44.250 45.100 -0.408 0.000 0.937 112 G HN 0.611 nan 8.290 nan 0.000 0.485 113 T N 0.308 115.029 114.554 0.279 0.000 2.886 113 T HA 0.647 4.997 4.350 -0.000 0.000 0.292 113 T C 0.065 175.038 174.700 0.454 0.000 1.012 113 T CA -0.450 61.871 62.100 0.368 0.000 0.982 113 T CB 1.575 70.550 68.868 0.178 0.000 1.018 113 T HN 1.145 nan 8.240 nan 0.000 0.451 114 V N 0.678 120.832 119.914 0.399 0.000 3.019 114 V HA 0.854 4.974 4.120 -0.000 0.000 0.317 114 V C -0.963 175.279 176.094 0.247 0.000 1.094 114 V CA -1.306 61.172 62.300 0.296 0.000 1.000 114 V CB 1.789 33.694 31.823 0.137 0.000 1.060 114 V HN 0.796 nan 8.190 nan 0.000 0.443 115 F N 2.418 122.421 119.950 0.087 0.000 2.411 115 F HA 0.658 5.185 4.527 -0.000 0.000 0.352 115 F C 0.571 176.394 175.800 0.038 0.000 1.123 115 F CA -0.762 57.273 58.000 0.058 0.000 1.044 115 F CB 1.166 40.195 39.000 0.048 0.000 1.135 115 F HN 0.554 nan 8.300 nan 0.000 0.461 116 R N 7.462 127.607 120.500 -0.593 0.000 2.248 116 R HA 0.347 4.687 4.340 -0.000 0.000 0.328 116 R C -0.332 175.604 176.300 -0.606 0.000 1.067 116 R CA -0.453 55.382 56.100 -0.441 0.000 0.924 116 R CB 0.575 30.704 30.300 -0.286 0.000 1.013 116 R HN 0.700 nan 8.270 nan 0.000 0.454 117 L N 0.000 121.066 121.223 -0.261 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.779 54.840 -0.101 0.000 0.813 117 L CB 0.000 42.077 42.059 0.029 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502