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 3p4p_1_P 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 0.000 176.301 176.300 0.002 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.600 32.600 0.001 0.000 1.302 1 I N 5.014 125.586 120.570 0.002 0.000 2.741 1 I HA 0.100 4.270 4.170 0.000 0.000 0.288 1 I C 0.794 176.912 176.117 0.002 0.000 1.192 1 I CA 0.124 61.425 61.300 0.003 0.000 1.426 1 I CB -0.276 37.725 38.000 0.002 0.000 1.367 1 I HN 0.658 nan 8.210 nan 0.000 0.563 2 N N 8.056 126.758 118.700 0.004 0.000 2.305 2 N HA 0.082 4.822 4.740 0.000 0.000 0.232 2 N C -2.552 172.959 175.510 0.002 0.000 1.274 2 N CA -0.871 52.181 53.050 0.003 0.000 0.870 2 N CB -0.318 38.172 38.487 0.005 0.000 1.105 2 N HN 0.330 nan 8.380 nan 0.000 0.436 3 P HA 0.146 nan 4.420 nan 0.000 0.288 3 P C -0.114 177.186 177.300 -0.000 0.000 1.267 3 P CA -0.413 62.687 63.100 -0.000 0.000 0.815 3 P CB 0.444 32.144 31.700 -0.000 0.000 0.989 4 N N 1.754 120.453 118.700 -0.002 0.000 2.608 4 N HA -0.099 4.641 4.740 0.000 0.000 0.273 4 N C -2.214 173.296 175.510 0.001 0.000 1.133 4 N CA -0.155 52.894 53.050 -0.001 0.000 0.726 4 N CB -0.453 38.033 38.487 -0.001 0.000 0.890 4 N HN 0.244 nan 8.380 nan 0.000 0.548 5 P HA 0.263 nan 4.420 nan 0.000 0.280 5 P C -0.587 176.715 177.300 0.004 0.000 1.272 5 P CA -0.459 62.643 63.100 0.003 0.000 0.819 5 P CB 0.537 32.239 31.700 0.003 0.000 1.122 6 K N 0.706 121.111 120.400 0.009 0.000 2.416 6 K HA 0.146 4.466 4.320 0.000 0.000 0.283 6 K C 0.667 177.272 176.600 0.007 0.000 1.037 6 K CA -0.364 55.929 56.287 0.010 0.000 0.995 6 K CB 0.343 32.854 32.500 0.019 0.000 0.938 6 K HN 0.454 nan 8.250 nan 0.000 0.475 7 R N 1.773 122.274 120.500 0.001 0.000 2.389 7 R HA 0.098 4.438 4.340 0.000 0.000 0.295 7 R C -0.236 176.063 176.300 -0.002 0.000 1.075 7 R CA -0.257 55.839 56.100 -0.007 0.000 1.005 7 R CB 1.098 31.389 30.300 -0.015 0.000 0.987 7 R HN 0.552 nan 8.270 nan 0.000 0.452 8 S N 1.286 116.985 115.700 -0.003 0.000 2.645 8 S HA 0.076 4.546 4.470 0.000 0.000 0.266 8 S C -0.155 174.440 174.600 -0.007 0.000 1.258 8 S CA -0.533 57.675 58.200 0.012 0.000 0.990 8 S CB 0.873 64.088 63.200 0.025 0.000 0.967 8 S HN 0.791 nan 8.310 nan 0.000 0.556 9 D N 0.417 120.822 120.400 0.009 0.000 2.433 9 D HA 0.153 4.793 4.640 0.000 0.000 0.211 9 D C 1.094 177.342 176.300 -0.086 0.000 1.114 9 D CA -0.129 53.830 54.000 -0.069 0.000 0.837 9 D CB 0.135 40.875 40.800 -0.099 0.000 0.984 9 D HN 0.531 nan 8.370 nan 0.000 0.505 10 E N 1.181 121.427 120.200 0.078 0.000 2.273 10 E HA -0.130 4.220 4.350 0.000 0.000 0.198 10 E C -0.815 175.894 176.600 0.182 0.000 1.002 10 E CA 0.975 57.513 56.400 0.229 0.000 0.828 10 E CB -0.522 29.333 29.700 0.258 0.000 0.747 10 E HN 0.219 nan 8.360 nan 0.000 0.491 11 P HA -0.128 nan 4.420 nan 0.000 0.229 11 P C 0.617 177.965 177.300 0.079 0.000 1.150 11 P CA 0.807 63.963 63.100 0.094 0.000 0.765 11 P CB 0.175 31.867 31.700 -0.012 0.000 0.783 12 V N -2.471 117.355 119.914 -0.147 0.000 2.436 12 V HA -0.067 4.053 4.120 0.000 0.000 0.240 12 V C 1.940 177.902 176.094 -0.219 0.000 1.040 12 V CA 1.276 63.382 62.300 -0.324 0.000 1.052 12 V CB -1.331 30.071 31.823 -0.701 0.000 0.707 12 V HN -0.057 nan 8.190 nan 0.000 0.469 13 F N -0.576 119.437 119.950 0.105 0.000 2.186 13 F HA -0.088 4.439 4.527 0.000 0.000 0.299 13 F C 2.222 178.283 175.800 0.435 0.000 1.090 13 F CA 1.013 59.171 58.000 0.263 0.000 1.307 13 F CB -1.000 38.142 39.000 0.237 0.000 1.019 13 F HN 0.240 nan 8.300 nan 0.000 0.489 14 W N 1.380 122.910 121.300 0.383 0.000 2.402 14 W HA 0.039 4.699 4.660 0.001 0.000 0.286 14 W C 2.415 179.048 176.519 0.189 0.000 1.221 14 W CA 1.669 59.148 57.345 0.224 0.000 1.257 14 W CB -0.735 28.838 29.460 0.188 0.000 1.120 14 W HN 0.029 nan 8.180 nan 0.000 0.551 15 G N 1.007 109.964 108.800 0.262 0.000 2.459 15 G HA2 -0.302 3.659 3.960 0.000 0.000 0.217 15 G HA3 -0.302 3.659 3.960 0.000 0.000 0.217 15 G C 1.421 176.261 174.900 -0.099 0.000 1.183 15 G CA 1.568 46.685 45.100 0.029 0.000 0.776 15 G HN 0.324 nan 8.290 nan 0.000 0.552 16 L N -0.488 120.711 121.223 -0.040 0.000 2.093 16 L HA 0.094 4.434 4.340 0.000 0.000 0.208 16 L C 2.563 179.436 176.870 0.005 0.000 1.085 16 L CA 1.000 55.795 54.840 -0.075 0.000 0.755 16 L CB -0.584 41.379 42.059 -0.162 0.000 0.904 16 L HN 0.271 nan 8.230 nan 0.000 0.435 17 F N 1.154 121.046 119.950 -0.096 0.000 2.269 17 F HA -0.088 4.439 4.527 0.000 0.000 0.301 17 F C 2.072 177.708 175.800 -0.274 0.000 1.082 17 F CA 1.301 59.197 58.000 -0.172 0.000 1.360 17 F CB -0.457 38.257 39.000 -0.476 0.000 1.041 17 F HN -0.038 nan 8.300 nan 0.000 0.512 18 G N 0.243 108.666 108.800 -0.629 0.000 2.464 18 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 18 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 18 G C 1.873 176.501 174.900 -0.453 0.000 1.218 18 G CA 0.941 45.599 45.100 -0.736 0.000 0.794 18 G HN 0.588 nan 8.290 nan 0.000 0.542 19 A N 0.927 123.571 122.820 -0.293 0.000 1.927 19 A HA -0.013 4.307 4.320 0.000 0.000 0.220 19 A C 2.677 180.186 177.584 -0.126 0.000 1.185 19 A CA 2.567 54.504 52.037 -0.166 0.000 0.639 19 A CB -1.324 17.595 19.000 -0.134 0.000 0.820 19 A HN 0.675 nan 8.150 nan 0.000 0.451 20 G N -0.817 107.895 108.800 -0.147 0.000 2.552 20 G HA2 -0.030 3.930 3.960 0.000 0.000 0.216 20 G HA3 -0.030 3.930 3.960 0.000 0.000 0.216 20 G C 1.628 176.464 174.900 -0.107 0.000 1.240 20 G CA 1.356 46.410 45.100 -0.076 0.000 0.796 20 G HN 0.887 nan 8.290 nan 0.000 0.568 21 G N 0.146 108.756 108.800 -0.317 0.000 2.462 21 G HA2 -0.195 3.765 3.960 0.000 0.000 0.220 21 G HA3 -0.195 3.765 3.960 0.000 0.000 0.220 21 G C 1.758 176.550 174.900 -0.180 0.000 1.121 21 G CA 1.475 46.386 45.100 -0.314 0.000 0.758 21 G HN 0.420 nan 8.290 nan 0.000 0.559 22 M N -0.592 118.914 119.600 -0.157 0.000 2.193 22 M HA 0.175 4.655 4.480 0.000 0.000 0.265 22 M C 2.107 178.414 176.300 0.012 0.000 1.071 22 M CA 0.925 56.174 55.300 -0.086 0.000 1.140 22 M CB -0.396 32.149 32.600 -0.092 0.000 1.369 22 M HN 0.441 nan 8.290 nan 0.000 0.423 23 W N 0.634 121.853 121.300 -0.134 0.000 2.407 23 W HA -0.126 4.535 4.660 0.000 0.000 0.305 23 W C 2.230 178.690 176.519 -0.098 0.000 1.196 23 W CA 2.091 59.372 57.345 -0.108 0.000 1.311 23 W CB -1.117 28.271 29.460 -0.120 0.000 1.135 23 W HN 0.468 nan 8.180 nan 0.000 0.514 24 S N 1.370 117.218 115.700 0.247 0.000 2.400 24 S HA -0.155 4.315 4.470 0.000 0.000 0.232 24 S C 2.153 176.742 174.600 -0.019 0.000 1.025 24 S CA 1.596 59.869 58.200 0.121 0.000 0.993 24 S CB -1.051 62.210 63.200 0.102 0.000 0.808 24 S HN 0.256 nan 8.310 nan 0.000 0.478 25 A N 1.685 124.478 122.820 -0.045 0.000 1.877 25 A HA 0.080 4.400 4.320 0.000 0.000 0.216 25 A C 2.160 179.683 177.584 -0.101 0.000 1.186 25 A CA 1.560 53.556 52.037 -0.068 0.000 0.620 25 A CB -0.702 18.254 19.000 -0.073 0.000 0.822 25 A HN 0.497 nan 8.150 nan 0.000 0.443 26 I N -1.118 119.361 120.570 -0.152 0.000 2.333 26 I HA -0.077 4.093 4.170 0.000 0.000 0.246 26 I C 1.866 177.833 176.117 -0.250 0.000 1.106 26 I CA 1.132 62.317 61.300 -0.191 0.000 1.411 26 I CB -0.058 37.814 38.000 -0.212 0.000 1.082 26 I HN 0.243 nan 8.210 nan 0.000 0.420 27 I N -0.535 119.800 120.570 -0.391 0.000 3.339 27 I HA 0.131 4.301 4.170 0.000 0.000 0.285 27 I C 2.363 178.359 176.117 -0.202 0.000 1.201 27 I CA 0.685 61.727 61.300 -0.430 0.000 1.434 27 I CB -0.499 36.923 38.000 -0.963 0.000 1.152 27 I HN 0.009 nan 8.210 nan 0.000 0.443 28 A N 2.121 124.863 122.820 -0.130 0.000 1.972 28 A HA -0.051 4.270 4.320 0.000 0.000 0.219 28 A C 0.047 177.624 177.584 -0.013 0.000 1.169 28 A CA 1.559 53.584 52.037 -0.019 0.000 0.635 28 A CB -1.838 17.175 19.000 0.022 0.000 0.810 28 A HN 0.287 nan 8.150 nan 0.000 0.446 29 P HA -0.125 nan 4.420 nan 0.000 0.214 29 P C 1.801 179.093 177.300 -0.014 0.000 1.162 29 P CA 1.591 64.678 63.100 -0.021 0.000 0.879 29 P CB -0.356 31.325 31.700 -0.033 0.000 0.786 30 V N -0.637 119.262 119.914 -0.024 0.000 2.427 30 V HA -0.192 3.928 4.120 0.000 0.000 0.248 30 V C 2.453 178.551 176.094 0.006 0.000 1.051 30 V CA 1.809 64.099 62.300 -0.016 0.000 1.048 30 V CB -1.127 30.677 31.823 -0.031 0.000 0.666 30 V HN -0.101 nan 8.190 nan 0.000 0.456 31 M N -0.470 119.148 119.600 0.029 0.000 2.132 31 M HA -0.078 4.403 4.480 0.000 0.000 0.263 31 M C 2.151 178.483 176.300 0.053 0.000 1.065 31 M CA 1.921 57.264 55.300 0.073 0.000 1.122 31 M CB -1.076 31.601 32.600 0.127 0.000 1.365 31 M HN 0.341 nan 8.290 nan 0.000 0.411 32 I N -0.029 120.564 120.570 0.038 0.000 2.208 32 I HA -0.319 3.851 4.170 0.000 0.000 0.245 32 I C 2.413 178.544 176.117 0.023 0.000 1.097 32 I CA 0.865 62.184 61.300 0.031 0.000 1.363 32 I CB -0.506 37.508 38.000 0.023 0.000 1.051 32 I HN 0.211 nan 8.210 nan 0.000 0.413 33 L N 0.819 122.052 121.223 0.016 0.000 1.989 33 L HA -0.231 4.109 4.340 0.000 0.000 0.211 33 L C 2.364 179.242 176.870 0.013 0.000 1.071 33 L CA 1.931 56.778 54.840 0.013 0.000 0.749 33 L CB -0.510 41.552 42.059 0.005 0.000 0.890 33 L HN 0.103 nan 8.230 nan 0.000 0.431 34 L N -1.538 119.688 121.223 0.005 0.000 1.955 34 L HA -0.249 4.091 4.340 0.000 0.000 0.213 34 L C 2.423 179.287 176.870 -0.011 0.000 1.072 34 L CA 1.634 56.467 54.840 -0.012 0.000 0.755 34 L CB -0.758 41.280 42.059 -0.035 0.000 0.888 34 L HN 0.139 nan 8.230 nan 0.000 0.432 35 V N -0.238 119.679 119.914 0.006 0.000 2.379 35 V HA -0.143 3.977 4.120 0.000 0.000 0.245 35 V C 2.462 178.567 176.094 0.019 0.000 1.044 35 V CA 1.911 64.217 62.300 0.011 0.000 1.036 35 V CB -0.876 30.968 31.823 0.035 0.000 0.664 35 V HN 0.586 nan 8.190 nan 0.000 0.453 36 G N -0.548 108.266 108.800 0.024 0.000 2.430 36 G HA2 -0.044 3.916 3.960 0.000 0.000 0.216 36 G HA3 -0.044 3.916 3.960 0.000 0.000 0.216 36 G C 1.364 176.281 174.900 0.028 0.000 1.146 36 G CA 1.150 46.266 45.100 0.026 0.000 0.793 36 G HN 0.553 nan 8.290 nan 0.000 0.537 37 I N -1.533 119.055 120.570 0.030 0.000 3.878 37 I HA 0.253 4.423 4.170 0.000 0.000 0.273 37 I C 2.312 178.462 176.117 0.055 0.000 1.165 37 I CA -0.091 61.231 61.300 0.037 0.000 1.360 37 I CB -0.322 37.696 38.000 0.029 0.000 1.539 37 I HN -0.084 nan 8.210 nan 0.000 0.447 38 L N 1.200 122.458 121.223 0.058 0.000 2.072 38 L HA -0.123 4.217 4.340 0.000 0.000 0.205 38 L C 2.676 179.646 176.870 0.167 0.000 1.079 38 L CA 1.202 56.104 54.840 0.103 0.000 0.752 38 L CB -0.391 41.720 42.059 0.087 0.000 0.906 38 L HN 0.317 nan 8.230 nan 0.000 0.436 39 L N 1.347 122.605 121.223 0.059 0.000 2.005 39 L HA -0.046 4.294 4.340 0.000 0.000 0.207 39 L C -0.456 176.484 176.870 0.117 0.000 1.072 39 L CA 1.971 56.803 54.840 -0.012 0.000 0.744 39 L CB -1.838 40.151 42.059 -0.116 0.000 0.895 39 L HN 0.055 nan 8.230 nan 0.000 0.433 40 P HA -0.130 nan 4.420 nan 0.000 0.222 40 P C 1.646 179.012 177.300 0.110 0.000 1.147 40 P CA 1.452 64.605 63.100 0.089 0.000 0.790 40 P CB 0.044 31.779 31.700 0.058 0.000 0.780 41 L N -2.630 118.669 121.223 0.127 0.000 2.766 41 L HA 0.328 4.668 4.340 0.000 0.000 0.242 41 L C 1.547 178.474 176.870 0.095 0.000 1.136 41 L CA 0.616 55.512 54.840 0.094 0.000 0.933 41 L CB -0.373 41.725 42.059 0.064 0.000 1.241 41 L HN 0.083 nan 8.230 nan 0.000 0.522 42 G N 0.991 109.913 108.800 0.203 0.000 2.179 42 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 42 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 42 G C 0.570 175.375 174.900 -0.158 0.000 0.977 42 G CA 0.045 45.148 45.100 0.006 0.000 0.641 42 G HN 0.290 nan 8.290 nan 0.000 0.533 43 L N 0.863 122.124 121.223 0.064 0.000 2.697 43 L HA 0.480 4.820 4.340 0.000 0.000 0.239 43 L C 0.560 177.506 176.870 0.128 0.000 1.430 43 L CA -0.057 54.801 54.840 0.031 0.000 1.193 43 L CB -1.287 40.800 42.059 0.046 0.000 1.516 43 L HN 0.395 nan 8.230 nan 0.000 0.439 44 F N -1.447 118.497 119.950 -0.011 0.000 2.601 44 F HA 0.729 5.256 4.527 0.000 0.000 0.309 44 F C -2.867 172.924 175.800 -0.015 0.000 1.089 44 F CA -3.261 54.729 58.000 -0.017 0.000 0.940 44 F CB 0.413 39.401 39.000 -0.020 0.000 1.273 44 F HN -0.193 nan 8.300 nan 0.000 0.450 45 P HA 0.198 nan 4.420 nan 0.000 0.260 45 P C 0.965 178.263 177.300 -0.003 0.000 1.207 45 P CA 1.197 64.295 63.100 -0.003 0.000 0.780 45 P CB 0.647 32.379 31.700 0.053 0.000 0.789 46 G N 4.679 113.389 108.800 -0.150 0.000 2.999 46 G HA2 -0.411 3.549 3.960 0.000 0.000 0.335 46 G HA3 -0.411 3.549 3.960 0.000 0.000 0.335 46 G C 0.907 175.855 174.900 0.081 0.000 1.346 46 G CA 1.339 46.385 45.100 -0.091 0.000 1.351 46 G HN 0.513 nan 8.290 nan 0.000 0.902 47 D N 0.987 121.477 120.400 0.150 0.000 2.388 47 D HA 0.625 5.265 4.640 0.000 0.000 0.221 47 D C 2.102 178.526 176.300 0.206 0.000 1.133 47 D CA 1.073 55.189 54.000 0.193 0.000 0.831 47 D CB -0.186 40.675 40.800 0.101 0.000 0.962 47 D HN 0.509 nan 8.370 nan 0.000 0.502 48 A N -0.174 122.828 122.820 0.303 0.000 1.902 48 A HA -0.010 4.310 4.320 0.000 0.000 0.217 48 A C 1.070 178.617 177.584 -0.062 0.000 1.181 48 A CA 0.863 52.986 52.037 0.145 0.000 0.623 48 A CB -0.101 19.032 19.000 0.222 0.000 0.818 48 A HN 0.328 nan 8.150 nan 0.000 0.443 49 L N 0.290 121.347 121.223 -0.278 0.000 2.732 49 L HA 0.365 4.705 4.340 0.000 0.000 0.246 49 L C -0.518 176.166 176.870 -0.310 0.000 1.407 49 L CA -0.311 54.208 54.840 -0.534 0.000 0.861 49 L CB 0.839 42.230 42.059 -1.114 0.000 1.161 49 L HN 0.036 nan 8.230 nan 0.000 0.510 50 S N -1.099 114.567 115.700 -0.056 0.000 2.607 50 S HA 0.245 4.715 4.470 0.000 0.000 0.303 50 S C 0.533 175.171 174.600 0.063 0.000 1.086 50 S CA -0.506 57.728 58.200 0.056 0.000 0.995 50 S CB 1.682 64.966 63.200 0.139 0.000 1.084 50 S HN 0.473 nan 8.310 nan 0.000 0.507 51 Y N 1.965 122.276 120.300 0.019 0.000 2.133 51 Y HA -0.309 4.241 4.550 0.000 0.000 0.279 51 Y C 2.095 178.013 175.900 0.030 0.000 1.209 51 Y CA 2.731 60.845 58.100 0.024 0.000 1.152 51 Y CB -0.154 38.323 38.460 0.029 0.000 0.961 51 Y HN 0.794 nan 8.280 nan 0.000 0.512 52 E N 0.216 120.442 120.200 0.044 0.000 2.031 52 E HA -0.210 4.140 4.350 0.000 0.000 0.193 52 E C 2.486 179.020 176.600 -0.111 0.000 0.994 52 E CA 1.862 58.236 56.400 -0.044 0.000 0.800 52 E CB -0.379 29.371 29.700 0.084 0.000 0.752 52 E HN 0.501 nan 8.360 nan 0.000 0.447 53 R N -0.680 119.791 120.500 -0.049 0.000 2.073 53 R HA -0.046 4.294 4.340 0.000 0.000 0.229 53 R C 2.225 178.497 176.300 -0.046 0.000 1.120 53 R CA 1.221 57.297 56.100 -0.040 0.000 0.967 53 R CB -0.178 30.108 30.300 -0.024 0.000 0.862 53 R HN 0.109 nan 8.270 nan 0.000 0.436 54 V N 1.383 121.254 119.914 -0.072 0.000 2.261 54 V HA -0.248 3.873 4.120 0.000 0.000 0.246 54 V C 2.246 178.353 176.094 0.022 0.000 1.047 54 V CA 1.761 64.052 62.300 -0.015 0.000 1.015 54 V CB -0.643 31.159 31.823 -0.035 0.000 0.642 54 V HN 0.391 nan 8.190 nan 0.000 0.446 55 L N 1.412 122.545 121.223 -0.149 0.000 2.042 55 L HA -0.107 4.233 4.340 0.000 0.000 0.210 55 L C 2.402 179.216 176.870 -0.093 0.000 1.076 55 L CA 2.463 57.191 54.840 -0.188 0.000 0.749 55 L CB -1.007 40.748 42.059 -0.506 0.000 0.893 55 L HN 0.191 nan 8.230 nan 0.000 0.432 56 A N -0.881 121.893 122.820 -0.077 0.000 1.978 56 A HA -0.246 4.074 4.320 0.000 0.000 0.220 56 A C 2.220 179.838 177.584 0.057 0.000 1.170 56 A CA 1.886 53.916 52.037 -0.013 0.000 0.636 56 A CB -1.163 17.836 19.000 -0.002 0.000 0.810 56 A HN 0.636 nan 8.150 nan 0.000 0.448 57 F N 0.836 120.748 119.950 -0.062 0.000 2.128 57 F HA 0.087 4.614 4.527 0.000 0.000 0.295 57 F C 2.475 178.268 175.800 -0.012 0.000 1.100 57 F CA 1.001 58.976 58.000 -0.042 0.000 1.260 57 F CB -0.638 38.324 39.000 -0.062 0.000 1.009 57 F HN 0.224 nan 8.300 nan 0.000 0.476 58 A N 0.341 123.078 122.820 -0.137 0.000 1.940 58 A HA -0.238 4.082 4.320 0.000 0.000 0.219 58 A C 2.082 179.569 177.584 -0.161 0.000 1.176 58 A CA 1.904 53.821 52.037 -0.200 0.000 0.631 58 A CB -0.847 18.131 19.000 -0.036 0.000 0.814 58 A HN 0.664 nan 8.150 nan 0.000 0.446 59 Q N 0.659 120.402 119.800 -0.095 0.000 2.311 59 Q HA 0.015 4.355 4.340 0.000 0.000 0.203 59 Q C 0.417 176.396 176.000 -0.036 0.000 0.954 59 Q CA 0.579 56.353 55.803 -0.048 0.000 0.885 59 Q CB -0.206 28.516 28.738 -0.026 0.000 0.963 59 Q HN 0.646 nan 8.270 nan 0.000 0.471 60 S N 0.979 116.634 115.700 -0.076 0.000 2.579 60 S HA 0.015 4.485 4.470 0.000 0.000 0.275 60 S C 0.512 175.115 174.600 0.005 0.000 1.345 60 S CA -0.667 57.515 58.200 -0.030 0.000 1.031 60 S CB 0.510 63.675 63.200 -0.059 0.000 0.892 60 S HN 0.203 nan 8.310 nan 0.000 0.529 61 F N 2.688 122.591 119.950 -0.079 0.000 2.095 61 F HA -0.129 4.398 4.527 0.000 0.000 0.298 61 F C 1.850 177.617 175.800 -0.056 0.000 1.104 61 F CA 1.422 59.387 58.000 -0.059 0.000 1.232 61 F CB -0.665 38.318 39.000 -0.028 0.000 0.987 61 F HN 0.706 nan 8.300 nan 0.000 0.475 62 I N -1.567 118.872 120.570 -0.217 0.000 2.394 62 I HA 0.038 4.208 4.170 0.000 0.000 0.251 62 I C 2.306 178.290 176.117 -0.222 0.000 1.136 62 I CA 1.666 62.802 61.300 -0.273 0.000 1.425 62 I CB -1.487 36.466 38.000 -0.078 0.000 1.079 62 I HN 0.123 nan 8.210 nan 0.000 0.425 63 G N 1.215 109.759 108.800 -0.426 0.000 2.421 63 G HA2 -0.121 3.839 3.960 0.000 0.000 0.217 63 G HA3 -0.121 3.839 3.960 0.000 0.000 0.217 63 G C 1.776 176.478 174.900 -0.329 0.000 1.143 63 G CA 0.359 44.972 45.100 -0.813 0.000 0.784 63 G HN 0.382 nan 8.290 nan 0.000 0.541 64 R N 0.143 120.510 120.500 -0.221 0.000 2.073 64 R HA -0.066 4.274 4.340 0.000 0.000 0.234 64 R C 2.857 179.147 176.300 -0.017 0.000 1.134 64 R CA 1.646 57.697 56.100 -0.081 0.000 0.952 64 R CB -0.787 29.501 30.300 -0.020 0.000 0.850 64 R HN 0.420 nan 8.270 nan 0.000 0.433 65 V N -0.843 119.010 119.914 -0.100 0.000 2.295 65 V HA -0.211 3.909 4.120 0.000 0.000 0.246 65 V C 1.992 178.140 176.094 0.090 0.000 1.049 65 V CA 1.700 63.989 62.300 -0.019 0.000 1.024 65 V CB -0.897 30.817 31.823 -0.182 0.000 0.648 65 V HN 0.220 nan 8.190 nan 0.000 0.447 66 F N 1.222 121.172 119.950 0.001 0.000 2.126 66 F HA -0.117 4.410 4.527 0.000 0.000 0.299 66 F C 1.921 177.813 175.800 0.153 0.000 1.096 66 F CA 2.364 60.460 58.000 0.160 0.000 1.255 66 F CB -0.193 38.953 39.000 0.243 0.000 0.997 66 F HN 0.153 nan 8.300 nan 0.000 0.479 67 L N -1.355 119.983 121.223 0.193 0.000 2.131 67 L HA -0.105 4.235 4.340 0.000 0.000 0.206 67 L C 2.304 179.184 176.870 0.017 0.000 1.087 67 L CA 0.747 55.656 54.840 0.114 0.000 0.767 67 L CB -0.907 41.269 42.059 0.195 0.000 0.917 67 L HN 0.209 nan 8.230 nan 0.000 0.441 68 F N 1.096 120.987 119.950 -0.099 0.000 2.075 68 F HA -0.215 4.312 4.527 0.000 0.000 0.297 68 F C 2.168 177.828 175.800 -0.234 0.000 1.113 68 F CA 1.557 59.485 58.000 -0.120 0.000 1.218 68 F CB -0.362 38.583 39.000 -0.091 0.000 0.984 68 F HN -0.150 nan 8.300 nan 0.000 0.472 69 L N -0.494 120.431 121.223 -0.497 0.000 2.012 69 L HA -0.261 4.079 4.340 0.000 0.000 0.210 69 L C 2.545 178.764 176.870 -1.085 0.000 1.073 69 L CA 1.775 56.058 54.840 -0.929 0.000 0.748 69 L CB -0.673 40.791 42.059 -0.992 0.000 0.891 69 L HN 0.318 nan 8.230 nan 0.000 0.431 70 M N -0.123 119.045 119.600 -0.719 0.000 2.159 70 M HA -0.177 4.303 4.480 0.000 0.000 0.263 70 M C 1.969 178.132 176.300 -0.228 0.000 1.063 70 M CA 1.850 56.950 55.300 -0.334 0.000 1.110 70 M CB -0.249 32.186 32.600 -0.275 0.000 1.374 70 M HN 0.096 nan 8.290 nan 0.000 0.411 71 I N -1.876 118.551 120.570 -0.238 0.000 2.296 71 I HA -0.175 3.995 4.170 0.000 0.000 0.242 71 I C 2.096 178.075 176.117 -0.230 0.000 1.087 71 I CA 0.627 61.834 61.300 -0.155 0.000 1.393 71 I CB -0.493 37.459 38.000 -0.081 0.000 1.093 71 I HN 0.031 nan 8.210 nan 0.000 0.421 72 V N 1.370 121.059 119.914 -0.375 0.000 2.307 72 V HA -0.235 3.885 4.120 0.000 0.000 0.245 72 V C 2.450 178.400 176.094 -0.239 0.000 1.045 72 V CA 1.561 63.641 62.300 -0.366 0.000 1.024 72 V CB -0.374 31.075 31.823 -0.623 0.000 0.651 72 V HN 0.330 nan 8.190 nan 0.000 0.449 73 L N -0.264 120.734 121.223 -0.374 0.000 2.012 73 L HA -0.147 4.194 4.340 0.000 0.000 0.210 73 L C 0.048 176.879 176.870 -0.065 0.000 1.073 73 L CA 1.882 56.583 54.840 -0.231 0.000 0.748 73 L CB -1.925 39.813 42.059 -0.534 0.000 0.891 73 L HN 0.351 nan 8.230 nan 0.000 0.431 74 P HA -0.170 nan 4.420 nan 0.000 0.218 74 P C 1.965 179.270 177.300 0.009 0.000 1.148 74 P CA 1.299 64.402 63.100 0.005 0.000 0.822 74 P CB 0.092 31.800 31.700 0.014 0.000 0.784 75 L N -2.760 118.421 121.223 -0.071 0.000 1.994 75 L HA -0.181 4.160 4.340 0.000 0.000 0.208 75 L C 2.427 179.221 176.870 -0.125 0.000 1.071 75 L CA 1.728 56.475 54.840 -0.154 0.000 0.745 75 L CB -0.967 40.908 42.059 -0.307 0.000 0.892 75 L HN 0.047 nan 8.230 nan 0.000 0.431 76 W N -0.877 120.450 121.300 0.046 0.000 2.315 76 W HA -0.324 4.336 4.660 0.000 0.000 0.323 76 W C 3.005 179.668 176.519 0.239 0.000 1.233 76 W CA 1.292 58.725 57.345 0.146 0.000 1.267 76 W CB -1.116 28.408 29.460 0.106 0.000 1.160 76 W HN 0.305 nan 8.180 nan 0.000 0.474 77 C N 0.831 120.367 119.300 0.393 0.000 2.398 77 C HA -0.151 4.309 4.460 0.000 0.000 0.276 77 C C 2.821 178.060 174.990 0.415 0.000 1.222 77 C CA 2.093 61.354 59.018 0.405 0.000 1.746 77 C CB -1.512 26.294 27.740 0.109 0.000 2.039 77 C HN 0.456 nan 8.230 nan 0.000 0.470 78 G N 0.038 108.969 108.800 0.219 0.000 2.394 78 G HA2 -0.021 3.939 3.960 0.000 0.000 0.214 78 G HA3 -0.021 3.939 3.960 0.000 0.000 0.214 78 G C 1.635 176.600 174.900 0.108 0.000 1.176 78 G CA 0.911 46.099 45.100 0.146 0.000 0.786 78 G HN 0.588 nan 8.290 nan 0.000 0.533 79 L N -0.479 120.782 121.223 0.063 0.000 2.056 79 L HA -0.050 4.290 4.340 0.000 0.000 0.207 79 L C 2.558 179.351 176.870 -0.129 0.000 1.078 79 L CA 1.449 56.274 54.840 -0.025 0.000 0.749 79 L CB -0.715 41.293 42.059 -0.086 0.000 0.901 79 L HN 0.332 nan 8.230 nan 0.000 0.433 80 H N 0.435 119.484 119.070 -0.035 0.000 2.325 80 H HA -0.242 4.314 4.556 0.000 0.000 0.293 80 H C 2.510 177.802 175.328 -0.061 0.000 1.106 80 H CA 2.147 58.207 56.048 0.020 0.000 1.247 80 H CB 0.146 30.085 29.762 0.294 0.000 1.359 80 H HN 0.120 nan 8.280 nan 0.000 0.488 81 R N -0.586 120.019 120.500 0.175 0.000 2.075 81 R HA -0.085 4.255 4.340 0.000 0.000 0.232 81 R C 2.515 178.763 176.300 -0.086 0.000 1.126 81 R CA 1.868 58.025 56.100 0.094 0.000 0.963 81 R CB -0.051 30.341 30.300 0.154 0.000 0.858 81 R HN 0.446 nan 8.270 nan 0.000 0.435 82 M N -1.014 118.466 119.600 -0.200 0.000 2.319 82 M HA -0.087 4.393 4.480 0.000 0.000 0.265 82 M C 2.031 177.852 176.300 -0.798 0.000 1.068 82 M CA 1.213 56.316 55.300 -0.328 0.000 1.118 82 M CB -0.419 32.080 32.600 -0.169 0.000 1.395 82 M HN 0.149 nan 8.290 nan 0.000 0.435 83 H N 1.012 119.249 119.070 -1.388 0.000 2.252 83 H HA -0.206 4.350 4.556 0.000 0.000 0.292 83 H C 2.002 176.890 175.328 -0.733 0.000 1.082 83 H CA 2.225 57.368 56.048 -1.508 0.000 1.229 83 H CB -0.530 28.485 29.762 -1.246 0.000 1.353 83 H HN 0.367 nan 8.280 nan 0.000 0.488 84 H N -0.327 118.426 119.070 -0.528 0.000 2.456 84 H HA -0.025 4.531 4.556 0.000 0.000 0.296 84 H C 2.254 177.436 175.328 -0.243 0.000 1.079 84 H CA 1.064 56.875 56.048 -0.396 0.000 1.322 84 H CB -0.552 29.035 29.762 -0.292 0.000 1.388 84 H HN 0.532 nan 8.280 nan 0.000 0.538 85 A N 1.388 124.139 122.820 -0.115 0.000 1.883 85 A HA -0.202 4.118 4.320 0.000 0.000 0.217 85 A C 2.454 180.002 177.584 -0.060 0.000 1.186 85 A CA 1.699 53.691 52.037 -0.075 0.000 0.624 85 A CB -0.394 18.563 19.000 -0.071 0.000 0.822 85 A HN 0.155 nan 8.150 nan 0.000 0.444 86 M N -0.627 118.915 119.600 -0.097 0.000 2.088 86 M HA -0.195 4.285 4.480 0.000 0.000 0.256 86 M C 2.068 178.348 176.300 -0.035 0.000 1.071 86 M CA 2.054 57.326 55.300 -0.046 0.000 1.097 86 M CB -1.979 30.615 32.600 -0.009 0.000 1.315 86 M HN 0.677 nan 8.290 nan 0.000 0.406 87 H N 1.407 120.380 119.070 -0.160 0.000 2.254 87 H HA -0.161 4.395 4.556 0.000 0.000 0.294 87 H C 1.171 176.438 175.328 -0.101 0.000 1.071 87 H CA 2.268 58.234 56.048 -0.136 0.000 1.228 87 H CB -0.563 29.119 29.762 -0.133 0.000 1.358 87 H HN 0.301 nan 8.280 nan 0.000 0.495 88 D N 0.167 120.618 120.400 0.086 0.000 2.389 88 D HA -0.094 4.546 4.640 0.000 0.000 0.221 88 D C 1.946 178.251 176.300 0.008 0.000 0.974 88 D CA 0.438 54.435 54.000 -0.005 0.000 0.923 88 D CB -0.149 40.611 40.800 -0.067 0.000 0.892 88 D HN 0.369 nan 8.370 nan 0.000 0.518 89 L N -0.493 120.733 121.223 0.005 0.000 2.693 89 L HA 0.149 4.489 4.340 0.000 0.000 0.235 89 L C 0.329 177.177 176.870 -0.037 0.000 1.127 89 L CA -0.066 54.766 54.840 -0.014 0.000 0.914 89 L CB 0.205 42.254 42.059 -0.017 0.000 1.193 89 L HN -0.154 nan 8.230 nan 0.000 0.502 90 K N 0.809 121.174 120.400 -0.059 0.000 3.117 90 K HA -0.170 4.150 4.320 0.000 0.000 0.269 90 K C -0.340 176.083 176.600 -0.295 0.000 1.098 90 K CA 0.518 56.714 56.287 -0.152 0.000 0.785 90 K CB -1.397 31.068 32.500 -0.059 0.000 1.242 90 K HN 0.268 nan 8.250 nan 0.000 0.491 91 I N 1.024 121.424 120.570 -0.283 0.000 2.377 91 I HA 0.164 4.334 4.170 0.000 0.000 0.293 91 I C 0.233 176.152 176.117 -0.331 0.000 0.987 91 I CA -0.825 60.329 61.300 -0.242 0.000 1.185 91 I CB 1.117 39.079 38.000 -0.064 0.000 1.341 91 I HN 0.085 nan 8.210 nan 0.000 0.455 92 H N 4.951 124.030 119.070 0.015 0.000 2.594 92 H HA 0.446 5.002 4.556 0.000 0.000 0.304 92 H C -0.785 174.565 175.328 0.036 0.000 1.068 92 H CA -0.497 55.558 56.048 0.012 0.000 1.308 92 H CB 1.101 30.862 29.762 -0.001 0.000 1.409 92 H HN 0.177 nan 8.280 nan 0.000 0.460 93 V N 5.939 125.941 119.914 0.146 0.000 2.407 93 V HA 0.246 4.366 4.120 0.000 0.000 0.291 93 V C -2.022 174.147 176.094 0.125 0.000 1.018 93 V CA -1.878 60.501 62.300 0.131 0.000 0.842 93 V CB 1.333 33.272 31.823 0.192 0.000 0.996 93 V HN 0.710 nan 8.190 nan 0.000 0.426 94 P HA 0.245 nan 4.420 nan 0.000 0.267 94 P C 0.488 177.846 177.300 0.096 0.000 1.205 94 P CA 0.479 63.624 63.100 0.074 0.000 0.765 94 P CB 0.680 32.400 31.700 0.032 0.000 0.828 95 A N 3.215 126.125 122.820 0.151 0.000 2.704 95 A HA -0.189 4.131 4.320 0.000 0.000 0.299 95 A C 1.839 179.578 177.584 0.260 0.000 1.507 95 A CA 1.180 53.390 52.037 0.287 0.000 0.776 95 A CB -2.090 17.014 19.000 0.174 0.000 1.027 95 A HN 0.716 nan 8.150 nan 0.000 0.475 96 G N -0.118 108.806 108.800 0.207 0.000 2.553 96 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 96 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 96 G C 1.439 176.306 174.900 -0.056 0.000 1.195 96 G CA 1.298 46.515 45.100 0.195 0.000 0.779 96 G HN 0.739 nan 8.290 nan 0.000 0.577 97 K N -0.466 119.854 120.400 -0.135 0.000 2.089 97 K HA -0.190 4.130 4.320 0.000 0.000 0.210 97 K C 2.297 178.762 176.600 -0.224 0.000 1.048 97 K CA 1.720 57.818 56.287 -0.314 0.000 0.926 97 K CB -0.299 32.052 32.500 -0.247 0.000 0.714 97 K HN 0.568 nan 8.250 nan 0.000 0.448 98 W N 0.420 121.708 121.300 -0.020 0.000 2.379 98 W HA -0.157 4.503 4.660 0.000 0.000 0.307 98 W C 2.186 178.650 176.519 -0.092 0.000 1.200 98 W CA 0.357 57.694 57.345 -0.013 0.000 1.297 98 W CB -0.814 28.641 29.460 -0.007 0.000 1.140 98 W HN -0.200 nan 8.180 nan 0.000 0.507 99 V N 0.050 119.980 119.914 0.027 0.000 2.237 99 V HA -0.321 3.800 4.120 0.000 0.000 0.245 99 V C 1.875 177.740 176.094 -0.382 0.000 1.046 99 V CA 1.868 64.031 62.300 -0.229 0.000 1.007 99 V CB -1.162 30.401 31.823 -0.433 0.000 0.638 99 V HN 0.054 nan 8.190 nan 0.000 0.445 100 F N -1.113 118.625 119.950 -0.354 0.000 2.098 100 F HA -0.102 4.425 4.527 0.000 0.000 0.294 100 F C 2.360 177.843 175.800 -0.528 0.000 1.107 100 F CA 1.808 59.503 58.000 -0.509 0.000 1.234 100 F CB -0.774 37.776 39.000 -0.751 0.000 1.002 100 F HN 0.076 nan 8.300 nan 0.000 0.472 101 Y N -0.103 120.109 120.300 -0.148 0.000 2.293 101 Y HA -0.073 4.477 4.550 0.000 0.000 0.291 101 Y C 2.607 178.473 175.900 -0.056 0.000 1.137 101 Y CA 0.718 58.759 58.100 -0.098 0.000 1.202 101 Y CB -1.096 37.272 38.460 -0.154 0.000 0.990 101 Y HN 0.051 nan 8.280 nan 0.000 0.537 102 G N 0.371 109.216 108.800 0.075 0.000 2.433 102 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 102 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 102 G C 1.592 176.484 174.900 -0.014 0.000 1.186 102 G CA 1.098 46.252 45.100 0.090 0.000 0.779 102 G HN 0.303 nan 8.290 nan 0.000 0.543 103 L N 1.643 122.803 121.223 -0.105 0.000 2.021 103 L HA -0.058 4.283 4.340 0.000 0.000 0.215 103 L C 3.079 179.825 176.870 -0.206 0.000 1.074 103 L CA 2.338 57.089 54.840 -0.149 0.000 0.760 103 L CB -0.926 41.014 42.059 -0.199 0.000 0.889 103 L HN 0.278 nan 8.230 nan 0.000 0.433 104 A N -0.578 122.031 122.820 -0.352 0.000 1.865 104 A HA -0.156 4.164 4.320 0.000 0.000 0.217 104 A C 2.448 179.724 177.584 -0.513 0.000 1.191 104 A CA 2.229 53.843 52.037 -0.704 0.000 0.623 104 A CB -1.315 16.801 19.000 -1.473 0.000 0.826 104 A HN 0.605 nan 8.150 nan 0.000 0.444 105 A N -0.484 122.213 122.820 -0.205 0.000 2.019 105 A HA -0.026 4.294 4.320 0.000 0.000 0.219 105 A C 2.108 179.752 177.584 0.100 0.000 1.164 105 A CA 1.412 53.554 52.037 0.174 0.000 0.644 105 A CB -0.553 18.648 19.000 0.334 0.000 0.805 105 A HN 0.526 nan 8.150 nan 0.000 0.449 106 I N -0.566 120.015 120.570 0.019 0.000 2.163 106 I HA -0.230 3.940 4.170 0.000 0.000 0.240 106 I C 2.315 178.439 176.117 0.013 0.000 1.081 106 I CA 1.152 62.465 61.300 0.023 0.000 1.353 106 I CB -0.369 37.628 38.000 -0.004 0.000 1.054 106 I HN 0.279 nan 8.210 nan 0.000 0.407 107 L N 0.162 121.360 121.223 -0.042 0.000 2.131 107 L HA -0.198 4.142 4.340 0.000 0.000 0.210 107 L C 2.598 179.474 176.870 0.010 0.000 1.092 107 L CA 1.357 56.172 54.840 -0.042 0.000 0.759 107 L CB -0.924 41.070 42.059 -0.109 0.000 0.903 107 L HN 0.292 nan 8.230 nan 0.000 0.435 108 T N -0.521 114.052 114.554 0.032 0.000 2.684 108 T HA -0.160 4.190 4.350 0.000 0.000 0.267 108 T C 1.986 176.833 174.700 0.245 0.000 1.036 108 T CA 1.476 63.682 62.100 0.177 0.000 1.148 108 T CB -0.244 68.797 68.868 0.287 0.000 0.863 108 T HN 0.077 nan 8.240 nan 0.000 0.436 109 V N 1.097 121.107 119.914 0.160 0.000 2.229 109 V HA -0.155 3.966 4.120 0.000 0.000 0.243 109 V C 2.656 178.803 176.094 0.089 0.000 1.042 109 V CA 1.258 63.629 62.300 0.119 0.000 1.000 109 V CB -1.016 30.859 31.823 0.087 0.000 0.637 109 V HN 0.268 nan 8.190 nan 0.000 0.446 110 V N 0.254 120.209 119.914 0.068 0.000 2.257 110 V HA -0.418 3.702 4.120 0.000 0.000 0.257 110 V C 2.595 178.731 176.094 0.070 0.000 1.077 110 V CA 3.005 65.336 62.300 0.052 0.000 1.063 110 V CB -1.167 30.676 31.823 0.034 0.000 0.664 110 V HN 0.671 nan 8.190 nan 0.000 0.450 111 T N -0.176 114.442 114.554 0.108 0.000 2.674 111 T HA -0.187 4.163 4.350 0.000 0.000 0.265 111 T C 1.832 176.627 174.700 0.158 0.000 1.039 111 T CA 1.825 64.018 62.100 0.155 0.000 1.150 111 T CB -0.392 68.600 68.868 0.206 0.000 0.864 111 T HN 0.348 nan 8.240 nan 0.000 0.427 112 L N 0.910 122.220 121.223 0.146 0.000 2.081 112 L HA -0.027 4.314 4.340 0.000 0.000 0.212 112 L C 2.091 178.921 176.870 -0.065 0.000 1.080 112 L CA 1.569 56.349 54.840 -0.101 0.000 0.754 112 L CB -0.635 41.329 42.059 -0.160 0.000 0.893 112 L HN 0.288 nan 8.230 nan 0.000 0.433 113 I N -0.722 119.846 120.570 -0.004 0.000 2.202 113 I HA -0.175 3.995 4.170 0.000 0.000 0.242 113 I C 2.479 178.600 176.117 0.006 0.000 1.091 113 I CA 1.261 62.559 61.300 -0.002 0.000 1.368 113 I CB -0.984 37.023 38.000 0.012 0.000 1.058 113 I HN 0.405 nan 8.210 nan 0.000 0.410 114 G N -0.052 108.764 108.800 0.026 0.000 2.440 114 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 114 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 114 G C 1.678 176.594 174.900 0.027 0.000 1.154 114 G CA 0.774 45.894 45.100 0.033 0.000 0.767 114 G HN 0.285 nan 8.290 nan 0.000 0.552 115 V N 0.914 120.841 119.914 0.023 0.000 3.305 115 V HA -0.039 4.082 4.120 0.000 0.000 0.269 115 V C 2.580 178.664 176.094 -0.016 0.000 1.157 115 V CA 1.599 63.904 62.300 0.009 0.000 1.157 115 V CB 0.375 32.211 31.823 0.023 0.000 0.772 115 V HN 0.382 nan 8.190 nan 0.000 0.498 116 V N -4.285 115.615 119.914 -0.023 0.000 3.379 116 V HA 0.062 4.182 4.120 0.000 0.000 0.249 116 V C 2.030 178.119 176.094 -0.009 0.000 1.184 116 V CA 1.163 63.449 62.300 -0.023 0.000 1.106 116 V CB -0.279 31.519 31.823 -0.042 0.000 0.826 116 V HN 0.464 nan 8.190 nan 0.000 0.465 117 T N 1.110 115.663 114.554 -0.001 0.000 2.643 117 T HA 0.051 4.401 4.350 0.000 0.000 0.256 117 T C 1.190 175.897 174.700 0.012 0.000 1.061 117 T CA 1.114 63.218 62.100 0.007 0.000 1.163 117 T CB -0.324 68.552 68.868 0.013 0.000 0.865 117 T HN 0.398 nan 8.240 nan 0.000 0.407 118 I N 0.000 120.580 120.570 0.017 0.000 2.984 118 I HA 0.000 4.170 4.170 0.000 0.000 0.288 118 I CA 0.000 61.313 61.300 0.022 0.000 1.566 118 I CB 0.000 38.010 38.000 0.017 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494