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 3p4s_1_D DATA FIRST_RESID 0 DATA SEQUENCE MINPNPKRSD EPVFWGLFGA GGMWSAIIAP VMILLVGILL PLGLFPGDAL DATA SEQUENCE SYERVLAFAQ SFIGRVFLFL MIVLPLWCGL HRMHHAMHDL KIHVPAGKWV DATA SEQUENCE FYGLAAILTV VTLIGVVTI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.007 0.000 1.140 0 M CA 0.000 55.304 55.300 0.007 0.000 0.988 0 M CB 0.000 32.603 32.600 0.006 0.000 1.302 1 I N 1.756 122.329 120.570 0.006 0.000 2.436 1 I HA 0.351 4.521 4.170 0.001 0.000 0.289 1 I C -0.380 175.740 176.117 0.005 0.000 1.010 1 I CA -1.003 60.301 61.300 0.006 0.000 1.098 1 I CB 1.634 39.636 38.000 0.004 0.000 1.266 1 I HN 0.150 nan 8.210 nan 0.000 0.434 2 N N 8.411 127.114 118.700 0.006 0.000 2.411 2 N HA 0.050 4.791 4.740 0.001 0.000 0.265 2 N C -1.644 173.868 175.510 0.004 0.000 1.266 2 N CA -0.986 52.067 53.050 0.006 0.000 0.889 2 N CB 0.977 39.468 38.487 0.008 0.000 1.069 2 N HN 0.314 nan 8.380 nan 0.000 0.476 3 P HA -0.079 nan 4.420 nan 0.000 0.216 3 P C -0.264 177.037 177.300 0.001 0.000 1.153 3 P CA 1.134 64.235 63.100 0.002 0.000 0.848 3 P CB 0.190 31.891 31.700 0.002 0.000 0.787 4 N N -0.384 118.318 118.700 0.003 0.000 2.626 4 N HA 0.232 4.972 4.740 0.001 0.000 0.242 4 N C -2.886 172.626 175.510 0.004 0.000 1.005 4 N CA -2.312 50.740 53.050 0.002 0.000 0.905 4 N CB 0.618 39.106 38.487 0.003 0.000 1.128 4 N HN -0.077 nan 8.380 nan 0.000 0.512 5 P HA 0.304 nan 4.420 nan 0.000 0.285 5 P C -0.699 176.603 177.300 0.003 0.000 1.269 5 P CA -0.577 62.525 63.100 0.004 0.000 0.844 5 P CB 1.279 32.979 31.700 0.001 0.000 1.094 6 K N 1.872 122.276 120.400 0.007 0.000 2.297 6 K HA 0.131 4.451 4.320 0.001 0.000 0.286 6 K C 0.318 176.918 176.600 0.001 0.000 1.053 6 K CA -0.527 55.765 56.287 0.007 0.000 0.940 6 K CB 0.460 32.970 32.500 0.016 0.000 1.019 6 K HN 0.398 nan 8.250 nan 0.000 0.475 7 R N 3.018 123.515 120.500 -0.005 0.000 2.538 7 R HA -0.050 4.291 4.340 0.001 0.000 0.282 7 R C -0.342 175.950 176.300 -0.013 0.000 1.009 7 R CA 0.206 56.297 56.100 -0.014 0.000 1.063 7 R CB 0.522 30.810 30.300 -0.019 0.000 0.945 7 R HN 0.581 nan 8.270 nan 0.000 0.414 8 S N 1.881 117.571 115.700 -0.018 0.000 2.580 8 S HA 0.008 4.478 4.470 0.001 0.000 0.274 8 S C 0.331 174.911 174.600 -0.034 0.000 1.329 8 S CA -0.421 57.772 58.200 -0.012 0.000 1.036 8 S CB 0.826 64.020 63.200 -0.009 0.000 0.919 8 S HN 0.742 nan 8.310 nan 0.000 0.515 9 D N 2.373 122.750 120.400 -0.038 0.000 2.340 9 D HA 0.054 4.695 4.640 0.001 0.000 0.220 9 D C 1.223 177.431 176.300 -0.153 0.000 1.039 9 D CA 0.028 53.958 54.000 -0.116 0.000 0.866 9 D CB 0.056 40.768 40.800 -0.147 0.000 0.913 9 D HN 0.472 nan 8.370 nan 0.000 0.523 10 E N 0.873 121.059 120.200 -0.024 0.000 2.118 10 E HA -0.126 4.224 4.350 0.001 0.000 0.195 10 E C -0.495 176.148 176.600 0.072 0.000 0.992 10 E CA 1.123 57.573 56.400 0.082 0.000 0.804 10 E CB -1.292 28.478 29.700 0.116 0.000 0.741 10 E HN 0.356 nan 8.360 nan 0.000 0.458 11 P HA -0.139 nan 4.420 nan 0.000 0.217 11 P C 1.695 179.052 177.300 0.095 0.000 1.148 11 P CA 0.949 64.107 63.100 0.097 0.000 0.834 11 P CB 0.013 31.726 31.700 0.022 0.000 0.783 12 V N -1.420 118.426 119.914 -0.113 0.000 2.244 12 V HA -0.236 3.884 4.120 0.001 0.000 0.244 12 V C 2.167 178.175 176.094 -0.143 0.000 1.042 12 V CA 1.841 64.005 62.300 -0.226 0.000 1.006 12 V CB -1.408 30.141 31.823 -0.457 0.000 0.641 12 V HN -0.037 nan 8.190 nan 0.000 0.446 13 F N -1.048 118.878 119.950 -0.039 0.000 2.126 13 F HA -0.179 4.349 4.527 0.000 0.000 0.299 13 F C 2.189 177.990 175.800 0.003 0.000 1.096 13 F CA 1.149 59.140 58.000 -0.016 0.000 1.255 13 F CB -1.134 37.885 39.000 0.031 0.000 0.997 13 F HN 0.258 nan 8.300 nan 0.000 0.479 14 W N 1.255 122.584 121.300 0.050 0.000 2.363 14 W HA -0.008 4.653 4.660 0.001 0.000 0.296 14 W C 2.461 179.039 176.519 0.099 0.000 1.212 14 W CA 1.834 59.194 57.345 0.024 0.000 1.260 14 W CB -0.867 28.634 29.460 0.069 0.000 1.131 14 W HN 0.028 nan 8.180 nan 0.000 0.530 15 G N 0.721 109.591 108.800 0.117 0.000 2.459 15 G HA2 -0.283 3.677 3.960 0.001 0.000 0.217 15 G HA3 -0.283 3.677 3.960 0.001 0.000 0.217 15 G C 1.481 176.288 174.900 -0.154 0.000 1.183 15 G CA 1.481 46.540 45.100 -0.068 0.000 0.776 15 G HN 0.314 nan 8.290 nan 0.000 0.552 16 L N -0.607 120.555 121.223 -0.102 0.000 2.093 16 L HA 0.063 4.403 4.340 0.001 0.000 0.208 16 L C 2.579 179.420 176.870 -0.048 0.000 1.085 16 L CA 0.912 55.675 54.840 -0.127 0.000 0.755 16 L CB -0.600 41.322 42.059 -0.227 0.000 0.904 16 L HN 0.223 nan 8.230 nan 0.000 0.435 17 F N 1.587 121.441 119.950 -0.159 0.000 2.126 17 F HA -0.152 4.375 4.527 0.001 0.000 0.299 17 F C 2.174 177.831 175.800 -0.238 0.000 1.096 17 F CA 1.533 59.426 58.000 -0.178 0.000 1.255 17 F CB -0.688 38.092 39.000 -0.367 0.000 0.997 17 F HN -0.027 nan 8.300 nan 0.000 0.479 18 G N -0.292 108.143 108.800 -0.609 0.000 2.421 18 G HA2 -0.181 3.779 3.960 0.001 0.000 0.216 18 G HA3 -0.181 3.779 3.960 0.001 0.000 0.216 18 G C 1.803 176.450 174.900 -0.422 0.000 1.171 18 G CA 0.848 45.534 45.100 -0.690 0.000 0.775 18 G HN 0.639 nan 8.290 nan 0.000 0.543 19 A N 0.751 123.405 122.820 -0.275 0.000 1.929 19 A HA 0.246 4.566 4.320 0.001 0.000 0.216 19 A C 2.691 180.226 177.584 -0.081 0.000 1.176 19 A CA 1.876 53.828 52.037 -0.142 0.000 0.628 19 A CB -0.955 17.979 19.000 -0.110 0.000 0.816 19 A HN 0.499 nan 8.150 nan 0.000 0.444 20 G N -0.430 108.306 108.800 -0.105 0.000 2.422 20 G HA2 0.018 3.978 3.960 0.001 0.000 0.218 20 G HA3 0.018 3.978 3.960 0.001 0.000 0.218 20 G C 1.473 176.342 174.900 -0.052 0.000 1.146 20 G CA 1.254 46.336 45.100 -0.029 0.000 0.769 20 G HN 0.673 nan 8.290 nan 0.000 0.547 21 G N 0.291 108.949 108.800 -0.237 0.000 2.403 21 G HA2 -0.103 3.858 3.960 0.001 0.000 0.216 21 G HA3 -0.103 3.858 3.960 0.001 0.000 0.216 21 G C 1.715 176.531 174.900 -0.139 0.000 1.154 21 G CA 1.256 46.200 45.100 -0.261 0.000 0.784 21 G HN 0.376 nan 8.290 nan 0.000 0.538 22 M N -0.308 119.218 119.600 -0.124 0.000 2.123 22 M HA 0.135 4.616 4.480 0.001 0.000 0.263 22 M C 2.149 178.456 176.300 0.011 0.000 1.069 22 M CA 0.977 56.239 55.300 -0.064 0.000 1.133 22 M CB -0.594 31.965 32.600 -0.068 0.000 1.356 22 M HN 0.438 nan 8.290 nan 0.000 0.415 23 W N 0.689 121.927 121.300 -0.103 0.000 2.335 23 W HA -0.247 4.413 4.660 0.000 0.000 0.311 23 W C 2.318 178.796 176.519 -0.069 0.000 1.213 23 W CA 2.608 59.906 57.345 -0.079 0.000 1.274 23 W CB -0.987 28.421 29.460 -0.087 0.000 1.148 23 W HN 0.505 nan 8.180 nan 0.000 0.498 24 S N 0.764 116.577 115.700 0.188 0.000 2.383 24 S HA -0.096 4.374 4.470 0.001 0.000 0.227 24 S C 2.100 176.697 174.600 -0.005 0.000 1.026 24 S CA 1.392 59.654 58.200 0.104 0.000 0.981 24 S CB -0.994 62.261 63.200 0.090 0.000 0.818 24 S HN 0.216 nan 8.310 nan 0.000 0.472 25 A N 1.575 124.376 122.820 -0.033 0.000 1.969 25 A HA 0.187 4.507 4.320 0.001 0.000 0.218 25 A C 2.174 179.710 177.584 -0.081 0.000 1.169 25 A CA 1.218 53.224 52.037 -0.051 0.000 0.635 25 A CB -0.634 18.333 19.000 -0.055 0.000 0.810 25 A HN 0.579 nan 8.150 nan 0.000 0.445 26 I N -1.205 119.286 120.570 -0.132 0.000 2.339 26 I HA -0.050 4.121 4.170 0.001 0.000 0.245 26 I C 1.937 177.929 176.117 -0.208 0.000 1.096 26 I CA 1.118 62.313 61.300 -0.174 0.000 1.408 26 I CB -0.034 37.836 38.000 -0.218 0.000 1.092 26 I HN 0.205 nan 8.210 nan 0.000 0.423 27 I N -0.048 120.336 120.570 -0.309 0.000 3.854 27 I HA 0.093 4.263 4.170 0.001 0.000 0.312 27 I C 2.492 178.547 176.117 -0.104 0.000 1.273 27 I CA 0.327 61.458 61.300 -0.281 0.000 1.298 27 I CB -0.055 37.593 38.000 -0.588 0.000 1.071 27 I HN 0.040 nan 8.210 nan 0.000 0.428 28 A N 2.051 124.833 122.820 -0.062 0.000 1.902 28 A HA -0.062 4.259 4.320 0.001 0.000 0.217 28 A C -0.088 177.502 177.584 0.008 0.000 1.181 28 A CA 1.619 53.663 52.037 0.012 0.000 0.623 28 A CB -1.755 17.265 19.000 0.033 0.000 0.818 28 A HN 0.212 nan 8.150 nan 0.000 0.443 29 P HA -0.175 nan 4.420 nan 0.000 0.213 29 P C 1.821 179.120 177.300 -0.001 0.000 1.170 29 P CA 1.595 64.692 63.100 -0.006 0.000 0.902 29 P CB -0.247 31.443 31.700 -0.017 0.000 0.789 30 V N -1.291 118.619 119.914 -0.008 0.000 2.392 30 V HA -0.265 3.855 4.120 0.001 0.000 0.249 30 V C 2.098 178.199 176.094 0.012 0.000 1.059 30 V CA 1.925 64.222 62.300 -0.005 0.000 1.051 30 V CB -0.985 30.827 31.823 -0.018 0.000 0.658 30 V HN -0.010 nan 8.190 nan 0.000 0.455 31 M N -0.500 119.122 119.600 0.037 0.000 2.099 31 M HA -0.067 4.414 4.480 0.001 0.000 0.262 31 M C 2.141 178.466 176.300 0.042 0.000 1.067 31 M CA 2.007 57.346 55.300 0.066 0.000 1.124 31 M CB -1.075 31.595 32.600 0.116 0.000 1.353 31 M HN 0.333 nan 8.290 nan 0.000 0.410 32 I N -0.061 120.529 120.570 0.034 0.000 2.423 32 I HA -0.293 3.877 4.170 0.001 0.000 0.254 32 I C 2.338 178.466 176.117 0.017 0.000 1.151 32 I CA 0.644 61.959 61.300 0.025 0.000 1.421 32 I CB -0.526 37.488 38.000 0.022 0.000 1.079 32 I HN 0.184 nan 8.210 nan 0.000 0.431 33 L N 0.474 121.704 121.223 0.012 0.000 2.027 33 L HA -0.158 4.182 4.340 0.001 0.000 0.206 33 L C 2.291 179.163 176.870 0.003 0.000 1.074 33 L CA 1.836 56.681 54.840 0.008 0.000 0.745 33 L CB -0.360 41.701 42.059 0.004 0.000 0.898 33 L HN 0.099 nan 8.230 nan 0.000 0.433 34 L N -1.849 119.369 121.223 -0.007 0.000 1.988 34 L HA -0.190 4.150 4.340 0.001 0.000 0.207 34 L C 2.315 179.163 176.870 -0.037 0.000 1.071 34 L CA 1.341 56.161 54.840 -0.034 0.000 0.744 34 L CB -0.702 41.326 42.059 -0.051 0.000 0.893 34 L HN 0.070 nan 8.230 nan 0.000 0.433 35 V N -0.412 119.494 119.914 -0.013 0.000 2.407 35 V HA -0.078 4.043 4.120 0.001 0.000 0.245 35 V C 2.466 178.563 176.094 0.004 0.000 1.041 35 V CA 1.747 64.043 62.300 -0.006 0.000 1.040 35 V CB -1.162 30.673 31.823 0.019 0.000 0.671 35 V HN 0.549 nan 8.190 nan 0.000 0.455 36 G N -0.304 108.504 108.800 0.012 0.000 2.396 36 G HA2 -0.059 3.901 3.960 0.001 0.000 0.214 36 G HA3 -0.059 3.901 3.960 0.001 0.000 0.214 36 G C 1.415 176.327 174.900 0.020 0.000 1.166 36 G CA 1.050 46.160 45.100 0.017 0.000 0.793 36 G HN 0.468 nan 8.290 nan 0.000 0.533 37 I N -0.522 120.060 120.570 0.021 0.000 3.345 37 I HA 0.266 4.436 4.170 0.001 0.000 0.258 37 I C 2.439 178.585 176.117 0.048 0.000 1.134 37 I CA 0.098 61.416 61.300 0.031 0.000 1.457 37 I CB -0.374 37.642 38.000 0.027 0.000 1.425 37 I HN -0.017 nan 8.210 nan 0.000 0.461 38 L N 0.086 121.335 121.223 0.044 0.000 2.012 38 L HA -0.213 4.127 4.340 0.001 0.000 0.210 38 L C 2.527 179.473 176.870 0.127 0.000 1.073 38 L CA 1.212 56.104 54.840 0.087 0.000 0.748 38 L CB -0.618 41.473 42.059 0.053 0.000 0.891 38 L HN 0.291 nan 8.230 nan 0.000 0.431 39 L N 0.972 122.195 121.223 0.000 0.000 1.976 39 L HA -0.104 4.236 4.340 0.001 0.000 0.209 39 L C -0.318 176.620 176.870 0.114 0.000 1.071 39 L CA 2.160 56.967 54.840 -0.056 0.000 0.746 39 L CB -1.622 40.367 42.059 -0.117 0.000 0.890 39 L HN 0.116 nan 8.230 nan 0.000 0.432 40 P HA -0.087 nan 4.420 nan 0.000 0.227 40 P C 1.874 179.235 177.300 0.102 0.000 1.161 40 P CA 1.209 64.363 63.100 0.090 0.000 0.788 40 P CB 0.064 31.797 31.700 0.055 0.000 0.822 41 L N -1.258 120.031 121.223 0.109 0.000 2.509 41 L HA 0.210 4.550 4.340 0.001 0.000 0.222 41 L C 1.504 178.441 176.870 0.111 0.000 1.123 41 L CA 0.787 55.681 54.840 0.091 0.000 0.856 41 L CB -1.063 41.038 42.059 0.070 0.000 0.985 41 L HN 0.091 nan 8.230 nan 0.000 0.456 42 G N 1.153 110.090 108.800 0.228 0.000 2.198 42 G HA2 -0.288 3.672 3.960 0.001 0.000 0.260 42 G HA3 -0.288 3.672 3.960 0.001 0.000 0.260 42 G C 0.272 175.161 174.900 -0.018 0.000 1.025 42 G CA -0.084 45.140 45.100 0.205 0.000 0.769 42 G HN 0.317 nan 8.290 nan 0.000 0.507 43 L N 0.489 121.829 121.223 0.194 0.000 2.466 43 L HA 0.591 4.932 4.340 0.001 0.000 0.248 43 L C 0.293 177.300 176.870 0.228 0.000 1.240 43 L CA -0.590 54.310 54.840 0.100 0.000 1.180 43 L CB -0.686 41.424 42.059 0.086 0.000 1.413 43 L HN 0.351 nan 8.230 nan 0.000 0.406 44 F N 0.198 120.146 119.950 -0.004 0.000 2.628 44 F HA 0.667 5.194 4.527 0.001 0.000 0.309 44 F C -2.685 173.110 175.800 -0.007 0.000 1.108 44 F CA -2.506 55.489 58.000 -0.008 0.000 0.971 44 F CB 0.487 39.481 39.000 -0.010 0.000 1.279 44 F HN -0.071 nan 8.300 nan 0.000 0.441 45 P HA 0.306 nan 4.420 nan 0.000 0.265 45 P C 0.660 177.973 177.300 0.021 0.000 1.222 45 P CA 1.007 64.109 63.100 0.002 0.000 0.767 45 P CB 0.622 32.342 31.700 0.032 0.000 0.801 46 G N 5.137 113.899 108.800 -0.063 0.000 2.594 46 G HA2 -0.290 3.670 3.960 0.001 0.000 0.297 46 G HA3 -0.290 3.670 3.960 0.001 0.000 0.297 46 G C -0.499 174.435 174.900 0.056 0.000 1.273 46 G CA 0.202 45.288 45.100 -0.022 0.000 0.974 46 G HN 0.546 nan 8.290 nan 0.000 0.552 47 D N 1.743 122.201 120.400 0.098 0.000 2.631 47 D HA 0.609 5.250 4.640 0.001 0.000 0.227 47 D C 1.027 177.426 176.300 0.165 0.000 1.146 47 D CA 0.875 54.969 54.000 0.156 0.000 1.009 47 D CB 0.487 41.346 40.800 0.099 0.000 1.057 47 D HN 0.767 nan 8.370 nan 0.000 0.509 48 A N 1.277 124.258 122.820 0.267 0.000 1.984 48 A HA 0.201 4.522 4.320 0.001 0.000 0.203 48 A C 1.003 178.580 177.584 -0.011 0.000 1.292 48 A CA 0.067 52.188 52.037 0.139 0.000 0.782 48 A CB 0.332 19.440 19.000 0.180 0.000 0.924 48 A HN 0.387 nan 8.150 nan 0.000 0.475 49 L N 2.188 123.322 121.223 -0.149 0.000 3.030 49 L HA 0.253 4.593 4.340 0.001 0.000 0.252 49 L C -0.018 176.755 176.870 -0.161 0.000 1.316 49 L CA -0.383 54.217 54.840 -0.399 0.000 0.975 49 L CB 0.370 41.862 42.059 -0.944 0.000 1.357 49 L HN 0.365 nan 8.230 nan 0.000 0.534 50 S N -2.293 113.435 115.700 0.047 0.000 2.616 50 S HA 0.173 4.643 4.470 0.001 0.000 0.277 50 S C 0.922 175.586 174.600 0.107 0.000 1.234 50 S CA -0.621 57.656 58.200 0.129 0.000 1.028 50 S CB 1.400 64.696 63.200 0.160 0.000 0.988 50 S HN 0.357 nan 8.310 nan 0.000 0.522 51 Y N 2.004 122.327 120.300 0.038 0.000 2.096 51 Y HA -0.314 4.236 4.550 0.000 0.000 0.278 51 Y C 1.958 177.881 175.900 0.038 0.000 1.192 51 Y CA 2.641 60.761 58.100 0.033 0.000 1.143 51 Y CB -0.623 37.858 38.460 0.035 0.000 0.963 51 Y HN 0.836 nan 8.280 nan 0.000 0.505 52 E N -0.076 120.161 120.200 0.063 0.000 2.058 52 E HA -0.227 4.123 4.350 0.001 0.000 0.194 52 E C 2.409 178.966 176.600 -0.072 0.000 0.997 52 E CA 1.849 58.239 56.400 -0.018 0.000 0.801 52 E CB -0.342 29.410 29.700 0.087 0.000 0.746 52 E HN 0.470 nan 8.360 nan 0.000 0.450 53 R N 0.139 120.626 120.500 -0.023 0.000 2.073 53 R HA -0.057 4.283 4.340 0.001 0.000 0.229 53 R C 2.083 178.372 176.300 -0.018 0.000 1.120 53 R CA 0.919 57.011 56.100 -0.012 0.000 0.967 53 R CB -0.042 30.260 30.300 0.003 0.000 0.862 53 R HN 0.072 nan 8.270 nan 0.000 0.436 54 V N 1.550 121.434 119.914 -0.049 0.000 2.343 54 V HA -0.255 3.865 4.120 0.001 0.000 0.247 54 V C 2.282 178.374 176.094 -0.003 0.000 1.051 54 V CA 1.607 63.898 62.300 -0.015 0.000 1.036 54 V CB -0.566 31.235 31.823 -0.038 0.000 0.654 54 V HN 0.334 nan 8.190 nan 0.000 0.451 55 L N 0.954 122.080 121.223 -0.161 0.000 2.046 55 L HA -0.113 4.227 4.340 0.001 0.000 0.208 55 L C 2.483 179.308 176.870 -0.075 0.000 1.077 55 L CA 2.296 57.023 54.840 -0.188 0.000 0.747 55 L CB -0.818 40.990 42.059 -0.417 0.000 0.896 55 L HN 0.221 nan 8.230 nan 0.000 0.432 56 A N -0.974 121.822 122.820 -0.040 0.000 1.940 56 A HA -0.279 4.042 4.320 0.001 0.000 0.219 56 A C 2.237 179.857 177.584 0.062 0.000 1.176 56 A CA 1.999 54.042 52.037 0.010 0.000 0.631 56 A CB -1.125 17.888 19.000 0.022 0.000 0.814 56 A HN 0.595 nan 8.150 nan 0.000 0.446 57 F N 0.716 120.636 119.950 -0.051 0.000 2.163 57 F HA 0.120 4.647 4.527 0.000 0.000 0.297 57 F C 2.467 178.255 175.800 -0.019 0.000 1.094 57 F CA 0.948 58.925 58.000 -0.039 0.000 1.290 57 F CB -0.516 38.449 39.000 -0.057 0.000 1.017 57 F HN 0.233 nan 8.300 nan 0.000 0.483 58 A N 0.301 123.073 122.820 -0.080 0.000 1.908 58 A HA -0.243 4.077 4.320 0.001 0.000 0.218 58 A C 2.162 179.640 177.584 -0.177 0.000 1.181 58 A CA 1.982 53.926 52.037 -0.155 0.000 0.627 58 A CB -0.916 18.071 19.000 -0.022 0.000 0.818 58 A HN 0.616 nan 8.150 nan 0.000 0.445 59 Q N 0.533 120.266 119.800 -0.111 0.000 2.172 59 Q HA -0.040 4.300 4.340 0.001 0.000 0.200 59 Q C 1.185 177.141 176.000 -0.074 0.000 0.964 59 Q CA 0.746 56.505 55.803 -0.073 0.000 0.855 59 Q CB -0.296 28.418 28.738 -0.039 0.000 0.918 59 Q HN 0.768 nan 8.270 nan 0.000 0.444 60 S N -0.466 115.173 115.700 -0.102 0.000 2.568 60 S HA -0.020 4.450 4.470 0.001 0.000 0.282 60 S C 0.628 175.192 174.600 -0.061 0.000 1.338 60 S CA -0.645 57.522 58.200 -0.055 0.000 1.045 60 S CB 0.524 63.689 63.200 -0.057 0.000 0.873 60 S HN 0.252 nan 8.310 nan 0.000 0.516 61 F N 2.247 122.138 119.950 -0.098 0.000 2.126 61 F HA -0.078 4.449 4.527 0.000 0.000 0.299 61 F C 1.936 177.688 175.800 -0.079 0.000 1.096 61 F CA 1.728 59.681 58.000 -0.079 0.000 1.255 61 F CB -0.281 38.690 39.000 -0.048 0.000 0.997 61 F HN 0.768 nan 8.300 nan 0.000 0.479 62 I N -0.303 120.315 120.570 0.080 0.000 2.142 62 I HA -0.211 3.960 4.170 0.001 0.000 0.240 62 I C 2.406 178.454 176.117 -0.115 0.000 1.078 62 I CA 2.009 63.330 61.300 0.034 0.000 1.343 62 I CB -0.907 37.151 38.000 0.097 0.000 1.046 62 I HN 0.185 nan 8.210 nan 0.000 0.405 63 G N 0.086 108.613 108.800 -0.456 0.000 2.509 63 G HA2 -0.161 3.799 3.960 0.001 0.000 0.218 63 G HA3 -0.161 3.799 3.960 0.001 0.000 0.218 63 G C 1.739 176.412 174.900 -0.378 0.000 1.124 63 G CA 0.166 44.725 45.100 -0.901 0.000 0.776 63 G HN 0.329 nan 8.290 nan 0.000 0.547 64 R N -0.340 119.972 120.500 -0.313 0.000 2.062 64 R HA 0.011 4.351 4.340 0.001 0.000 0.229 64 R C 2.627 178.807 176.300 -0.200 0.000 1.128 64 R CA 1.068 57.015 56.100 -0.255 0.000 0.960 64 R CB -0.472 29.612 30.300 -0.359 0.000 0.855 64 R HN 0.301 nan 8.270 nan 0.000 0.432 65 V N 0.768 120.526 119.914 -0.259 0.000 2.307 65 V HA -0.236 3.884 4.120 0.001 0.000 0.245 65 V C 1.952 178.078 176.094 0.054 0.000 1.045 65 V CA 1.666 63.874 62.300 -0.154 0.000 1.024 65 V CB -0.539 31.186 31.823 -0.164 0.000 0.651 65 V HN 0.203 nan 8.190 nan 0.000 0.449 66 F N -0.070 119.881 119.950 0.003 0.000 2.069 66 F HA -0.200 4.327 4.527 0.001 0.000 0.298 66 F C 2.224 178.113 175.800 0.149 0.000 1.113 66 F CA 1.687 59.782 58.000 0.158 0.000 1.214 66 F CB -0.253 38.906 39.000 0.265 0.000 0.978 66 F HN -0.019 nan 8.300 nan 0.000 0.474 67 L N -0.383 120.999 121.223 0.265 0.000 2.042 67 L HA -0.268 4.072 4.340 0.001 0.000 0.210 67 L C 2.464 179.333 176.870 -0.002 0.000 1.076 67 L CA 1.973 56.901 54.840 0.147 0.000 0.749 67 L CB -1.614 40.541 42.059 0.160 0.000 0.893 67 L HN 0.304 nan 8.230 nan 0.000 0.432 68 F N 0.599 120.472 119.950 -0.128 0.000 2.043 68 F HA -0.292 4.235 4.527 0.000 0.000 0.297 68 F C 2.444 178.086 175.800 -0.265 0.000 1.121 68 F CA 1.765 59.667 58.000 -0.162 0.000 1.199 68 F CB -0.269 38.637 39.000 -0.158 0.000 0.968 68 F HN -0.054 nan 8.300 nan 0.000 0.478 69 L N -0.602 120.473 121.223 -0.247 0.000 2.083 69 L HA -0.234 4.106 4.340 0.001 0.000 0.209 69 L C 2.453 178.769 176.870 -0.923 0.000 1.083 69 L CA 1.441 55.864 54.840 -0.696 0.000 0.752 69 L CB -0.682 40.751 42.059 -1.044 0.000 0.899 69 L HN 0.320 nan 8.230 nan 0.000 0.433 70 M N -0.146 119.067 119.600 -0.645 0.000 2.279 70 M HA -0.135 4.345 4.480 0.001 0.000 0.264 70 M C 1.845 178.022 176.300 -0.206 0.000 1.062 70 M CA 1.782 56.912 55.300 -0.282 0.000 1.099 70 M CB -0.164 32.316 32.600 -0.200 0.000 1.394 70 M HN 0.104 nan 8.290 nan 0.000 0.426 71 I N -2.286 118.121 120.570 -0.271 0.000 2.512 71 I HA -0.129 4.042 4.170 0.001 0.000 0.247 71 I C 1.990 177.942 176.117 -0.276 0.000 1.094 71 I CA 0.361 61.528 61.300 -0.222 0.000 1.427 71 I CB -0.434 37.446 38.000 -0.201 0.000 1.149 71 I HN -0.051 nan 8.210 nan 0.000 0.438 72 V N 1.402 121.050 119.914 -0.444 0.000 2.270 72 V HA -0.256 3.865 4.120 0.001 0.000 0.245 72 V C 2.448 178.497 176.094 -0.076 0.000 1.043 72 V CA 1.746 63.830 62.300 -0.361 0.000 1.014 72 V CB -0.543 30.839 31.823 -0.735 0.000 0.645 72 V HN 0.320 nan 8.190 nan 0.000 0.447 73 L N -0.186 120.917 121.223 -0.201 0.000 1.989 73 L HA -0.159 4.181 4.340 0.001 0.000 0.211 73 L C 0.105 176.995 176.870 0.033 0.000 1.071 73 L CA 2.035 56.823 54.840 -0.087 0.000 0.749 73 L CB -1.889 39.976 42.059 -0.323 0.000 0.890 73 L HN 0.357 nan 8.230 nan 0.000 0.431 74 P HA -0.163 nan 4.420 nan 0.000 0.218 74 P C 1.919 179.241 177.300 0.036 0.000 1.149 74 P CA 1.245 64.367 63.100 0.037 0.000 0.817 74 P CB 0.086 31.805 31.700 0.033 0.000 0.785 75 L N -2.490 118.719 121.223 -0.023 0.000 1.989 75 L HA -0.169 4.172 4.340 0.001 0.000 0.211 75 L C 2.353 179.179 176.870 -0.074 0.000 1.071 75 L CA 1.737 56.513 54.840 -0.106 0.000 0.749 75 L CB -0.872 41.036 42.059 -0.252 0.000 0.890 75 L HN 0.040 nan 8.230 nan 0.000 0.431 76 W N -1.292 120.022 121.300 0.023 0.000 2.338 76 W HA -0.253 4.407 4.660 0.000 0.000 0.304 76 W C 2.881 179.511 176.519 0.185 0.000 1.212 76 W CA 1.039 58.446 57.345 0.104 0.000 1.264 76 W CB -0.937 28.575 29.460 0.086 0.000 1.142 76 W HN 0.295 nan 8.180 nan 0.000 0.512 77 C N 0.546 120.065 119.300 0.364 0.000 2.455 77 C HA -0.086 4.374 4.460 0.001 0.000 0.281 77 C C 3.011 178.216 174.990 0.359 0.000 1.237 77 C CA 2.150 61.404 59.018 0.393 0.000 1.726 77 C CB -1.418 26.420 27.740 0.164 0.000 2.068 77 C HN 0.452 nan 8.230 nan 0.000 0.466 78 G N 0.329 109.237 108.800 0.181 0.000 2.476 78 G HA2 -0.197 3.763 3.960 0.001 0.000 0.218 78 G HA3 -0.197 3.763 3.960 0.001 0.000 0.218 78 G C 1.629 176.548 174.900 0.032 0.000 1.164 78 G CA 1.272 46.430 45.100 0.097 0.000 0.768 78 G HN 0.615 nan 8.290 nan 0.000 0.560 79 L N -0.703 120.512 121.223 -0.013 0.000 2.056 79 L HA -0.017 4.323 4.340 0.001 0.000 0.207 79 L C 2.598 179.313 176.870 -0.258 0.000 1.078 79 L CA 1.399 56.147 54.840 -0.153 0.000 0.749 79 L CB -0.554 41.385 42.059 -0.200 0.000 0.901 79 L HN 0.346 nan 8.230 nan 0.000 0.433 80 H N 0.255 119.244 119.070 -0.135 0.000 2.390 80 H HA -0.193 4.363 4.556 0.000 0.000 0.298 80 H C 2.441 177.727 175.328 -0.069 0.000 1.106 80 H CA 1.871 57.883 56.048 -0.060 0.000 1.297 80 H CB 0.128 30.004 29.762 0.191 0.000 1.375 80 H HN 0.090 nan 8.280 nan 0.000 0.509 81 R N -0.701 119.787 120.500 -0.021 0.000 2.066 81 R HA -0.091 4.250 4.340 0.001 0.000 0.232 81 R C 2.524 178.712 176.300 -0.188 0.000 1.131 81 R CA 1.736 57.794 56.100 -0.071 0.000 0.955 81 R CB -0.125 30.212 30.300 0.062 0.000 0.851 81 R HN 0.397 nan 8.270 nan 0.000 0.432 82 M N -0.995 118.428 119.600 -0.294 0.000 2.159 82 M HA -0.190 4.291 4.480 0.001 0.000 0.263 82 M C 2.172 178.045 176.300 -0.710 0.000 1.063 82 M CA 1.533 56.577 55.300 -0.426 0.000 1.110 82 M CB -0.356 31.982 32.600 -0.437 0.000 1.374 82 M HN 0.206 nan 8.290 nan 0.000 0.411 83 H N -0.415 117.966 119.070 -1.149 0.000 2.387 83 H HA -0.179 4.377 4.556 0.001 0.000 0.299 83 H C 1.614 176.590 175.328 -0.587 0.000 1.099 83 H CA 2.232 57.633 56.048 -1.079 0.000 1.315 83 H CB -0.178 29.015 29.762 -0.948 0.000 1.380 83 H HN 0.464 nan 8.280 nan 0.000 0.513 84 H N -1.139 117.610 119.070 -0.535 0.000 2.482 84 H HA 0.269 4.825 4.556 0.000 0.000 0.286 84 H C 2.202 177.391 175.328 -0.232 0.000 1.017 84 H CA 0.846 56.650 56.048 -0.408 0.000 1.322 84 H CB 0.099 29.644 29.762 -0.360 0.000 1.426 84 H HN 0.483 nan 8.280 nan 0.000 0.546 85 A N 0.523 123.271 122.820 -0.120 0.000 1.902 85 A HA -0.218 4.102 4.320 0.001 0.000 0.217 85 A C 2.085 179.620 177.584 -0.082 0.000 1.181 85 A CA 1.654 53.642 52.037 -0.083 0.000 0.623 85 A CB -0.464 18.484 19.000 -0.087 0.000 0.818 85 A HN 0.220 nan 8.150 nan 0.000 0.443 86 M N -0.952 118.582 119.600 -0.110 0.000 2.073 86 M HA -0.185 4.295 4.480 0.001 0.000 0.258 86 M C 2.112 178.352 176.300 -0.099 0.000 1.070 86 M CA 2.046 57.306 55.300 -0.067 0.000 1.103 86 M CB -0.949 31.658 32.600 0.012 0.000 1.321 86 M HN 0.662 nan 8.290 nan 0.000 0.405 87 H N -0.737 118.205 119.070 -0.213 0.000 2.421 87 H HA -0.122 4.434 4.556 0.000 0.000 0.298 87 H C 1.092 176.338 175.328 -0.136 0.000 1.087 87 H CA 1.648 57.578 56.048 -0.198 0.000 1.330 87 H CB 0.066 29.681 29.762 -0.245 0.000 1.388 87 H HN 0.318 nan 8.280 nan 0.000 0.526 88 D N 0.194 120.586 120.400 -0.015 0.000 2.224 88 D HA -0.028 4.613 4.640 0.001 0.000 0.205 88 D C 1.935 178.186 176.300 -0.081 0.000 0.965 88 D CA 0.369 54.354 54.000 -0.025 0.000 0.852 88 D CB 0.070 40.873 40.800 0.005 0.000 0.947 88 D HN 0.343 nan 8.370 nan 0.000 0.494 89 L N 0.038 121.201 121.223 -0.100 0.000 2.611 89 L HA 0.161 4.501 4.340 0.001 0.000 0.229 89 L C 0.278 177.065 176.870 -0.139 0.000 1.137 89 L CA 0.050 54.834 54.840 -0.094 0.000 0.901 89 L CB -0.009 42.011 42.059 -0.065 0.000 1.098 89 L HN -0.102 nan 8.230 nan 0.000 0.456 90 K N 0.743 121.004 120.400 -0.230 0.000 3.077 90 K HA -0.189 4.132 4.320 0.001 0.000 0.264 90 K C -0.222 176.143 176.600 -0.392 0.000 1.008 90 K CA 0.593 56.679 56.287 -0.335 0.000 0.740 90 K CB -1.568 30.812 32.500 -0.199 0.000 1.273 90 K HN 0.313 nan 8.250 nan 0.000 0.477 91 I N 1.648 122.020 120.570 -0.329 0.000 2.336 91 I HA 0.125 4.295 4.170 0.001 0.000 0.292 91 I C 0.730 176.682 176.117 -0.276 0.000 0.991 91 I CA -0.702 60.465 61.300 -0.222 0.000 1.227 91 I CB 0.904 38.861 38.000 -0.071 0.000 1.366 91 I HN 0.097 nan 8.210 nan 0.000 0.466 92 H N 6.472 125.544 119.070 0.004 0.000 2.741 92 H HA 0.296 4.852 4.556 0.000 0.000 0.282 92 H C -0.738 174.610 175.328 0.034 0.000 1.122 92 H CA -0.424 55.635 56.048 0.019 0.000 1.293 92 H CB 1.114 30.881 29.762 0.008 0.000 1.415 92 H HN 0.192 nan 8.280 nan 0.000 0.472 93 V N 6.824 126.818 119.914 0.133 0.000 2.328 93 V HA 0.157 4.278 4.120 0.001 0.000 0.278 93 V C -1.775 174.381 176.094 0.104 0.000 1.021 93 V CA -1.621 60.740 62.300 0.103 0.000 0.838 93 V CB 1.463 33.351 31.823 0.108 0.000 0.999 93 V HN 0.636 nan 8.190 nan 0.000 0.447 94 P HA 0.235 nan 4.420 nan 0.000 0.271 94 P C 0.360 177.692 177.300 0.054 0.000 1.220 94 P CA 0.450 63.586 63.100 0.059 0.000 0.768 94 P CB 1.068 32.783 31.700 0.026 0.000 0.848 95 A N 3.049 125.925 122.820 0.093 0.000 2.822 95 A HA -0.181 4.139 4.320 0.001 0.000 0.287 95 A C 1.772 179.456 177.584 0.167 0.000 1.479 95 A CA 1.188 53.310 52.037 0.143 0.000 0.779 95 A CB -2.329 16.704 19.000 0.055 0.000 1.022 95 A HN 0.724 nan 8.150 nan 0.000 0.532 96 G N -0.122 108.781 108.800 0.171 0.000 2.513 96 G HA2 -0.361 3.599 3.960 0.001 0.000 0.219 96 G HA3 -0.361 3.599 3.960 0.001 0.000 0.219 96 G C 1.381 176.330 174.900 0.082 0.000 1.160 96 G CA 1.734 46.946 45.100 0.186 0.000 0.767 96 G HN 0.988 nan 8.290 nan 0.000 0.571 97 K N -0.490 119.947 120.400 0.060 0.000 2.000 97 K HA -0.221 4.100 4.320 0.001 0.000 0.218 97 K C 2.271 178.876 176.600 0.007 0.000 1.053 97 K CA 2.004 58.212 56.287 -0.132 0.000 0.946 97 K CB -0.439 32.121 32.500 0.100 0.000 0.723 97 K HN 0.449 nan 8.250 nan 0.000 0.446 98 W N 0.674 121.995 121.300 0.035 0.000 2.374 98 W HA -0.116 4.544 4.660 0.000 0.000 0.288 98 W C 2.177 178.667 176.519 -0.048 0.000 1.218 98 W CA 0.550 57.922 57.345 0.046 0.000 1.245 98 W CB -0.632 28.851 29.460 0.039 0.000 1.126 98 W HN -0.063 nan 8.180 nan 0.000 0.545 99 V N -0.067 119.880 119.914 0.056 0.000 2.237 99 V HA -0.319 3.801 4.120 0.001 0.000 0.245 99 V C 1.934 177.843 176.094 -0.309 0.000 1.046 99 V CA 1.887 64.075 62.300 -0.188 0.000 1.007 99 V CB -1.040 30.550 31.823 -0.390 0.000 0.638 99 V HN 0.065 nan 8.190 nan 0.000 0.445 100 F N -1.148 118.635 119.950 -0.277 0.000 2.084 100 F HA -0.148 4.379 4.527 0.000 0.000 0.296 100 F C 2.328 177.828 175.800 -0.500 0.000 1.111 100 F CA 1.908 59.642 58.000 -0.444 0.000 1.224 100 F CB -0.660 37.952 39.000 -0.647 0.000 0.991 100 F HN 0.109 nan 8.300 nan 0.000 0.471 101 Y N -0.164 120.045 120.300 -0.153 0.000 2.352 101 Y HA -0.058 4.493 4.550 0.000 0.000 0.292 101 Y C 2.539 178.354 175.900 -0.141 0.000 1.136 101 Y CA 0.515 58.480 58.100 -0.225 0.000 1.227 101 Y CB -1.066 37.224 38.460 -0.283 0.000 0.991 101 Y HN 0.055 nan 8.280 nan 0.000 0.545 102 G N 0.406 109.235 108.800 0.049 0.000 2.433 102 G HA2 -0.286 3.674 3.960 0.001 0.000 0.216 102 G HA3 -0.286 3.674 3.960 0.001 0.000 0.216 102 G C 1.581 176.461 174.900 -0.033 0.000 1.186 102 G CA 1.071 46.207 45.100 0.060 0.000 0.779 102 G HN 0.303 nan 8.290 nan 0.000 0.543 103 L N 1.503 122.662 121.223 -0.106 0.000 2.013 103 L HA -0.008 4.332 4.340 0.001 0.000 0.212 103 L C 3.173 179.915 176.870 -0.212 0.000 1.073 103 L CA 2.315 57.070 54.840 -0.141 0.000 0.753 103 L CB -0.855 41.112 42.059 -0.153 0.000 0.890 103 L HN 0.276 nan 8.230 nan 0.000 0.432 104 A N -0.604 121.996 122.820 -0.367 0.000 1.873 104 A HA -0.231 4.089 4.320 0.001 0.000 0.218 104 A C 2.464 179.769 177.584 -0.466 0.000 1.193 104 A CA 2.477 54.083 52.037 -0.719 0.000 0.629 104 A CB -1.391 16.703 19.000 -1.509 0.000 0.826 104 A HN 0.599 nan 8.150 nan 0.000 0.447 105 A N -0.293 122.418 122.820 -0.181 0.000 1.908 105 A HA -0.119 4.202 4.320 0.001 0.000 0.218 105 A C 2.145 179.770 177.584 0.069 0.000 1.181 105 A CA 1.634 53.748 52.037 0.129 0.000 0.627 105 A CB -0.691 18.439 19.000 0.217 0.000 0.818 105 A HN 0.526 nan 8.150 nan 0.000 0.445 106 I N -0.199 120.375 120.570 0.007 0.000 2.091 106 I HA -0.319 3.851 4.170 0.001 0.000 0.239 106 I C 2.438 178.550 176.117 -0.007 0.000 1.061 106 I CA 1.648 62.951 61.300 0.006 0.000 1.317 106 I CB -0.439 37.552 38.000 -0.016 0.000 1.031 106 I HN 0.313 nan 8.210 nan 0.000 0.401 107 L N -0.292 120.895 121.223 -0.060 0.000 2.083 107 L HA -0.192 4.148 4.340 0.001 0.000 0.209 107 L C 2.624 179.465 176.870 -0.049 0.000 1.083 107 L CA 1.484 56.282 54.840 -0.070 0.000 0.752 107 L CB -1.254 40.729 42.059 -0.125 0.000 0.899 107 L HN 0.284 nan 8.230 nan 0.000 0.433 108 T N -0.186 114.351 114.554 -0.028 0.000 2.699 108 T HA -0.184 4.167 4.350 0.001 0.000 0.268 108 T C 2.030 176.813 174.700 0.140 0.000 1.036 108 T CA 1.522 63.658 62.100 0.061 0.000 1.147 108 T CB -0.294 68.734 68.868 0.266 0.000 0.862 108 T HN 0.079 nan 8.240 nan 0.000 0.446 109 V N 0.962 120.949 119.914 0.121 0.000 2.307 109 V HA -0.135 3.985 4.120 0.001 0.000 0.245 109 V C 2.674 178.823 176.094 0.092 0.000 1.045 109 V CA 1.203 63.574 62.300 0.118 0.000 1.024 109 V CB -0.650 31.228 31.823 0.092 0.000 0.651 109 V HN 0.310 nan 8.190 nan 0.000 0.449 110 V N 0.410 120.356 119.914 0.054 0.000 2.324 110 V HA -0.324 3.797 4.120 0.001 0.000 0.250 110 V C 2.532 178.655 176.094 0.049 0.000 1.060 110 V CA 2.789 65.111 62.300 0.037 0.000 1.042 110 V CB -1.164 30.664 31.823 0.009 0.000 0.650 110 V HN 0.681 nan 8.190 nan 0.000 0.450 111 T N -0.036 114.550 114.554 0.052 0.000 2.812 111 T HA -0.116 4.234 4.350 0.001 0.000 0.264 111 T C 1.886 176.709 174.700 0.205 0.000 1.042 111 T CA 1.393 63.535 62.100 0.070 0.000 1.140 111 T CB -0.344 68.487 68.868 -0.061 0.000 0.870 111 T HN 0.292 nan 8.240 nan 0.000 0.445 112 L N 0.989 122.402 121.223 0.316 0.000 2.042 112 L HA 0.015 4.355 4.340 0.001 0.000 0.210 112 L C 2.198 179.130 176.870 0.104 0.000 1.076 112 L CA 1.447 56.446 54.840 0.266 0.000 0.749 112 L CB -0.609 41.586 42.059 0.226 0.000 0.893 112 L HN 0.238 nan 8.230 nan 0.000 0.432 113 I N -0.909 119.715 120.570 0.090 0.000 2.226 113 I HA -0.262 3.908 4.170 0.001 0.000 0.245 113 I C 2.369 178.513 176.117 0.046 0.000 1.100 113 I CA 1.461 62.793 61.300 0.053 0.000 1.374 113 I CB -0.780 37.248 38.000 0.047 0.000 1.057 113 I HN 0.434 nan 8.210 nan 0.000 0.413 114 G N 0.195 109.029 108.800 0.057 0.000 2.421 114 G HA2 -0.222 3.738 3.960 0.001 0.000 0.216 114 G HA3 -0.222 3.738 3.960 0.001 0.000 0.216 114 G C 1.628 176.551 174.900 0.039 0.000 1.171 114 G CA 1.167 46.295 45.100 0.046 0.000 0.775 114 G HN 0.406 nan 8.290 nan 0.000 0.543 115 V N 0.226 120.172 119.914 0.053 0.000 3.217 115 V HA 0.013 4.133 4.120 0.001 0.000 0.264 115 V C 2.465 178.542 176.094 -0.028 0.000 1.135 115 V CA 1.351 63.661 62.300 0.017 0.000 1.142 115 V CB -0.401 31.448 31.823 0.043 0.000 0.754 115 V HN 0.384 nan 8.190 nan 0.000 0.484 116 V N -2.406 117.499 119.914 -0.015 0.000 3.623 116 V HA 0.335 4.455 4.120 0.001 0.000 0.271 116 V C 0.664 176.757 176.094 -0.003 0.000 1.248 116 V CA 0.461 62.749 62.300 -0.020 0.000 1.156 116 V CB -1.925 29.888 31.823 -0.017 0.000 0.870 116 V HN 0.728 nan 8.190 nan 0.000 0.453 117 T N 1.177 115.733 114.554 0.004 0.000 0.541 117 T HA -0.068 4.282 4.350 0.001 0.000 0.774 117 T C -0.558 174.153 174.700 0.018 0.000 0.992 117 T CA 0.500 62.607 62.100 0.012 0.000 4.077 117 T CB -0.440 68.434 68.868 0.010 0.000 2.303 117 T HN 0.390 nan 8.240 nan 0.000 0.398 118 I N 0.000 120.584 120.570 0.023 0.000 2.984 118 I HA 0.000 4.170 4.170 0.001 0.000 0.288 118 I CA 0.000 61.314 61.300 0.024 0.000 1.566 118 I CB 0.000 38.016 38.000 0.026 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494