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 2b76_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 0.000 176.300 176.300 -0.000 0.000 1.140 0 M CA 0.000 55.300 55.300 0.000 0.000 0.988 0 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 1 I N 2.410 122.979 120.570 -0.001 0.000 3.241 1 I HA 0.262 4.432 4.170 -0.000 0.000 0.333 1 I C -0.343 175.772 176.117 -0.002 0.000 1.534 1 I CA -0.469 60.829 61.300 -0.002 0.000 0.979 1 I CB 0.318 38.316 38.000 -0.004 0.000 1.497 1 I HN 0.756 nan 8.210 nan 0.000 0.530 2 N N 3.426 122.126 118.700 -0.000 0.000 2.639 2 N HA -0.178 4.562 4.740 -0.000 0.000 0.305 2 N C -1.689 173.821 175.510 -0.001 0.000 1.282 2 N CA 0.133 53.183 53.050 0.000 0.000 0.691 2 N CB 0.327 38.814 38.487 0.001 0.000 1.022 2 N HN 0.170 nan 8.380 nan 0.000 0.531 3 P HA -0.205 nan 4.420 nan 0.000 0.216 3 P C -0.046 177.253 177.300 -0.002 0.000 1.167 3 P CA 1.778 64.878 63.100 -0.001 0.000 0.914 3 P CB 0.011 31.711 31.700 -0.001 0.000 0.793 4 N N -0.871 117.829 118.700 -0.000 0.000 2.392 4 N HA 0.366 5.106 4.740 -0.000 0.000 0.283 4 N C -2.846 172.664 175.510 0.001 0.000 1.003 4 N CA -2.024 51.026 53.050 -0.000 0.000 0.892 4 N CB 1.502 39.989 38.487 0.001 0.000 1.193 4 N HN -0.091 nan 8.380 nan 0.000 0.487 5 P HA 0.296 nan 4.420 nan 0.000 0.294 5 P C -1.763 175.538 177.300 0.003 0.000 1.325 5 P CA -0.807 62.293 63.100 0.001 0.000 0.978 5 P CB 1.670 33.368 31.700 -0.004 0.000 1.288 6 K N 1.869 122.273 120.400 0.007 0.000 2.276 6 K HA 0.193 4.513 4.320 -0.000 0.000 0.285 6 K C 0.359 176.964 176.600 0.008 0.000 1.062 6 K CA -0.626 55.668 56.287 0.011 0.000 0.918 6 K CB 0.517 33.028 32.500 0.020 0.000 1.055 6 K HN 0.422 nan 8.250 nan 0.000 0.477 7 R N 4.044 124.548 120.500 0.006 0.000 2.543 7 R HA -0.034 4.306 4.340 -0.000 0.000 0.348 7 R C -0.224 176.081 176.300 0.009 0.000 0.981 7 R CA 0.082 56.182 56.100 0.001 0.000 1.019 7 R CB 0.175 30.475 30.300 -0.000 0.000 0.944 7 R HN 0.608 nan 8.270 nan 0.000 0.425 8 S N 1.774 117.477 115.700 0.005 0.000 2.572 8 S HA -0.068 4.402 4.470 -0.000 0.000 0.267 8 S C 0.785 175.401 174.600 0.025 0.000 1.361 8 S CA 0.074 58.286 58.200 0.019 0.000 1.009 8 S CB 0.582 63.788 63.200 0.011 0.000 0.888 8 S HN 0.849 nan 8.310 nan 0.000 0.553 9 D N 0.780 121.212 120.400 0.054 0.000 2.398 9 D HA 0.066 4.706 4.640 -0.000 0.000 0.210 9 D C 0.920 177.270 176.300 0.083 0.000 1.094 9 D CA -0.165 53.868 54.000 0.055 0.000 0.839 9 D CB -0.151 40.697 40.800 0.081 0.000 0.963 9 D HN 0.564 nan 8.370 nan 0.000 0.506 10 E N 1.351 121.622 120.200 0.117 0.000 2.273 10 E HA -0.104 4.246 4.350 -0.000 0.000 0.198 10 E C -0.819 175.883 176.600 0.171 0.000 1.002 10 E CA 0.709 57.228 56.400 0.198 0.000 0.828 10 E CB -0.819 28.965 29.700 0.140 0.000 0.747 10 E HN 0.444 nan 8.360 nan 0.000 0.491 11 P HA -0.022 nan 4.420 nan 0.000 0.258 11 P C 1.116 178.458 177.300 0.070 0.000 1.319 11 P CA 0.423 63.591 63.100 0.113 0.000 0.785 11 P CB 0.276 32.001 31.700 0.042 0.000 1.252 12 V N -1.427 118.449 119.914 -0.062 0.000 2.735 12 V HA -0.015 4.105 4.120 -0.000 0.000 0.234 12 V C 2.051 177.900 176.094 -0.407 0.000 1.121 12 V CA 0.846 62.949 62.300 -0.328 0.000 1.160 12 V CB -0.785 30.680 31.823 -0.597 0.000 0.908 12 V HN -0.130 nan 8.190 nan 0.000 0.495 13 F N -0.775 119.161 119.950 -0.023 0.000 2.161 13 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 13 F C 2.091 177.915 175.800 0.041 0.000 1.089 13 F CA 2.078 60.080 58.000 0.005 0.000 1.282 13 F CB -0.779 38.229 39.000 0.014 0.000 1.010 13 F HN 0.340 nan 8.300 nan 0.000 0.485 14 W N 1.326 122.674 121.300 0.080 0.000 2.354 14 W HA -0.049 4.611 4.660 0.000 0.000 0.315 14 W C 2.586 179.121 176.519 0.028 0.000 1.206 14 W CA 2.128 59.428 57.345 -0.075 0.000 1.290 14 W CB -1.075 28.382 29.460 -0.004 0.000 1.152 14 W HN 0.027 nan 8.180 nan 0.000 0.489 15 G N 0.969 109.816 108.800 0.080 0.000 2.529 15 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 15 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 15 G C 1.555 176.313 174.900 -0.236 0.000 1.177 15 G CA 1.622 46.645 45.100 -0.129 0.000 0.773 15 G HN 0.337 nan 8.290 nan 0.000 0.573 16 L N -0.606 120.480 121.223 -0.228 0.000 1.933 16 L HA -0.142 4.198 4.340 -0.000 0.000 0.220 16 L C 2.556 179.313 176.870 -0.189 0.000 1.078 16 L CA 2.033 56.712 54.840 -0.268 0.000 0.773 16 L CB -0.922 40.940 42.059 -0.328 0.000 0.890 16 L HN 0.292 nan 8.230 nan 0.000 0.434 17 F N 0.760 120.538 119.950 -0.287 0.000 2.118 17 F HA -0.345 4.182 4.527 0.000 0.000 0.297 17 F C 1.969 177.555 175.800 -0.357 0.000 1.061 17 F CA 1.804 59.617 58.000 -0.312 0.000 1.268 17 F CB -0.841 37.794 39.000 -0.609 0.000 1.019 17 F HN 0.105 nan 8.300 nan 0.000 0.492 18 G N -0.250 108.246 108.800 -0.507 0.000 2.604 18 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 18 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 18 G C 1.848 176.485 174.900 -0.437 0.000 1.265 18 G CA 1.657 46.392 45.100 -0.607 0.000 0.804 18 G HN 0.768 nan 8.290 nan 0.000 0.579 19 A N 0.827 123.461 122.820 -0.309 0.000 1.909 19 A HA -0.082 4.238 4.320 -0.000 0.000 0.221 19 A C 2.699 180.170 177.584 -0.189 0.000 1.223 19 A CA 2.904 54.814 52.037 -0.211 0.000 0.658 19 A CB -1.510 17.360 19.000 -0.215 0.000 0.831 19 A HN 0.958 nan 8.150 nan 0.000 0.462 20 G N -1.072 107.590 108.800 -0.229 0.000 2.838 20 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.215 20 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.215 20 G C 1.738 176.530 174.900 -0.179 0.000 1.327 20 G CA 1.673 46.672 45.100 -0.169 0.000 0.802 20 G HN 1.121 nan 8.290 nan 0.000 0.658 21 G N 0.236 108.807 108.800 -0.381 0.000 2.596 21 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.223 21 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.223 21 G C 1.839 176.633 174.900 -0.177 0.000 1.120 21 G CA 1.913 46.816 45.100 -0.327 0.000 0.752 21 G HN 0.435 nan 8.290 nan 0.000 0.596 22 M N -0.691 118.810 119.600 -0.165 0.000 2.132 22 M HA 0.110 4.590 4.480 -0.000 0.000 0.263 22 M C 2.111 178.404 176.300 -0.011 0.000 1.065 22 M CA 1.152 56.397 55.300 -0.092 0.000 1.122 22 M CB -0.442 32.101 32.600 -0.096 0.000 1.365 22 M HN 0.498 nan 8.290 nan 0.000 0.411 23 W N 0.389 121.593 121.300 -0.160 0.000 2.413 23 W HA -0.118 4.542 4.660 -0.000 0.000 0.315 23 W C 2.237 178.691 176.519 -0.108 0.000 1.186 23 W CA 2.179 59.442 57.345 -0.137 0.000 1.326 23 W CB -1.272 28.094 29.460 -0.158 0.000 1.153 23 W HN 0.453 nan 8.180 nan 0.000 0.489 24 S N 0.836 116.669 115.700 0.222 0.000 2.559 24 S HA -0.065 4.404 4.470 -0.000 0.000 0.250 24 S C 1.503 176.109 174.600 0.010 0.000 0.977 24 S CA 1.266 59.539 58.200 0.122 0.000 0.958 24 S CB -0.538 62.711 63.200 0.081 0.000 0.751 24 S HN 0.271 nan 8.310 nan 0.000 0.534 25 A N 0.408 123.205 122.820 -0.037 0.000 2.167 25 A HA 0.511 4.831 4.320 -0.000 0.000 0.208 25 A C 1.901 179.429 177.584 -0.094 0.000 1.198 25 A CA 0.066 52.065 52.037 -0.062 0.000 0.863 25 A CB 0.051 19.012 19.000 -0.066 0.000 0.904 25 A HN 0.539 nan 8.150 nan 0.000 0.484 26 I N -0.143 120.335 120.570 -0.153 0.000 2.899 26 I HA 0.019 4.189 4.170 -0.000 0.000 0.257 26 I C 1.609 177.604 176.117 -0.203 0.000 1.115 26 I CA 0.680 61.873 61.300 -0.177 0.000 1.451 26 I CB -0.157 37.708 38.000 -0.225 0.000 1.251 26 I HN 0.128 nan 8.210 nan 0.000 0.456 27 I N 1.321 121.696 120.570 -0.325 0.000 3.226 27 I HA 0.058 4.228 4.170 -0.000 0.000 0.277 27 I C 2.602 178.638 176.117 -0.134 0.000 1.243 27 I CA 0.722 61.831 61.300 -0.319 0.000 1.459 27 I CB -1.419 36.151 38.000 -0.717 0.000 1.093 27 I HN 0.057 nan 8.210 nan 0.000 0.453 28 A N 2.431 125.204 122.820 -0.077 0.000 2.016 28 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 28 A C 0.291 177.880 177.584 0.009 0.000 1.162 28 A CA 0.856 52.902 52.037 0.015 0.000 0.662 28 A CB -1.555 17.475 19.000 0.050 0.000 0.812 28 A HN 0.320 nan 8.150 nan 0.000 0.450 29 P HA -0.079 nan 4.420 nan 0.000 0.216 29 P C 1.716 179.010 177.300 -0.011 0.000 1.153 29 P CA 1.153 64.247 63.100 -0.010 0.000 0.844 29 P CB -0.172 31.517 31.700 -0.019 0.000 0.787 30 V N 0.116 120.017 119.914 -0.022 0.000 2.343 30 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 30 V C 2.606 178.689 176.094 -0.018 0.000 1.051 30 V CA 1.816 64.101 62.300 -0.025 0.000 1.036 30 V CB -0.956 30.844 31.823 -0.038 0.000 0.654 30 V HN -0.026 nan 8.190 nan 0.000 0.451 31 M N -1.231 118.371 119.600 0.003 0.000 2.254 31 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 31 M C 2.091 178.398 176.300 0.012 0.000 1.066 31 M CA 1.699 57.008 55.300 0.015 0.000 1.123 31 M CB -0.530 32.119 32.600 0.083 0.000 1.388 31 M HN 0.326 nan 8.290 nan 0.000 0.425 32 I N 0.444 121.026 120.570 0.019 0.000 2.099 32 I HA -0.335 3.835 4.170 -0.000 0.000 0.239 32 I C 2.472 178.590 176.117 0.001 0.000 1.066 32 I CA 1.036 62.345 61.300 0.016 0.000 1.324 32 I CB -0.552 37.459 38.000 0.018 0.000 1.037 32 I HN 0.195 nan 8.210 nan 0.000 0.401 33 L N 0.780 122.000 121.223 -0.004 0.000 2.011 33 L HA -0.284 4.056 4.340 -0.000 0.000 0.225 33 L C 2.314 179.172 176.870 -0.021 0.000 1.084 33 L CA 2.065 56.900 54.840 -0.009 0.000 0.791 33 L CB -0.602 41.450 42.059 -0.012 0.000 0.898 33 L HN 0.130 nan 8.230 nan 0.000 0.440 34 L N -2.109 119.089 121.223 -0.042 0.000 1.938 34 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 34 L C 2.312 179.131 176.870 -0.085 0.000 1.085 34 L CA 1.504 56.296 54.840 -0.081 0.000 0.760 34 L CB -1.039 40.949 42.059 -0.119 0.000 0.888 34 L HN 0.103 nan 8.230 nan 0.000 0.433 35 V N 0.390 120.260 119.914 -0.074 0.000 2.380 35 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 35 V C 2.464 178.542 176.094 -0.026 0.000 1.063 35 V CA 2.068 64.335 62.300 -0.056 0.000 1.055 35 V CB -1.657 30.152 31.823 -0.024 0.000 0.657 35 V HN 0.662 nan 8.190 nan 0.000 0.455 36 G N -0.980 107.814 108.800 -0.009 0.000 2.408 36 G HA2 0.029 3.989 3.960 -0.000 0.000 0.215 36 G HA3 0.029 3.989 3.960 -0.000 0.000 0.215 36 G C 1.272 176.177 174.900 0.009 0.000 1.156 36 G CA 1.031 46.134 45.100 0.005 0.000 0.793 36 G HN 0.465 nan 8.290 nan 0.000 0.535 37 I N -0.527 120.047 120.570 0.007 0.000 3.809 37 I HA 0.287 4.457 4.170 -0.000 0.000 0.245 37 I C 2.443 178.582 176.117 0.037 0.000 1.119 37 I CA -0.116 61.197 61.300 0.022 0.000 1.597 37 I CB -0.940 37.073 38.000 0.021 0.000 1.605 37 I HN -0.062 nan 8.210 nan 0.000 0.441 38 L N 0.628 121.870 121.223 0.032 0.000 2.030 38 L HA -0.298 4.042 4.340 -0.000 0.000 0.222 38 L C 2.613 179.543 176.870 0.099 0.000 1.082 38 L CA 1.986 56.869 54.840 0.072 0.000 0.785 38 L CB -0.991 41.089 42.059 0.034 0.000 0.895 38 L HN 0.354 nan 8.230 nan 0.000 0.439 39 L N 1.157 122.341 121.223 -0.065 0.000 1.944 39 L HA -0.135 4.205 4.340 -0.000 0.000 0.218 39 L C -0.520 176.402 176.870 0.086 0.000 1.075 39 L CA 2.196 56.925 54.840 -0.184 0.000 0.767 39 L CB -1.473 40.456 42.059 -0.216 0.000 0.890 39 L HN 0.124 nan 8.230 nan 0.000 0.434 40 P HA -0.027 nan 4.420 nan 0.000 0.249 40 P C 1.269 178.645 177.300 0.126 0.000 1.229 40 P CA 0.888 64.058 63.100 0.116 0.000 0.788 40 P CB -0.031 31.708 31.700 0.065 0.000 1.072 41 L N -0.758 120.546 121.223 0.135 0.000 2.629 41 L HA 0.248 4.588 4.340 -0.000 0.000 0.230 41 L C 1.630 178.568 176.870 0.114 0.000 1.151 41 L CA 0.538 55.438 54.840 0.100 0.000 0.924 41 L CB -0.998 41.105 42.059 0.072 0.000 1.137 41 L HN 0.106 nan 8.230 nan 0.000 0.457 42 G N 0.797 109.723 108.800 0.210 0.000 2.216 42 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.269 42 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.269 42 G C 0.674 175.504 174.900 -0.117 0.000 0.981 42 G CA 0.365 45.500 45.100 0.058 0.000 0.658 42 G HN 0.408 nan 8.290 nan 0.000 0.539 43 L N 0.422 121.713 121.223 0.113 0.000 2.511 43 L HA 0.500 4.840 4.340 -0.000 0.000 0.239 43 L C 0.238 177.212 176.870 0.174 0.000 1.400 43 L CA -0.179 54.698 54.840 0.063 0.000 1.226 43 L CB -1.208 40.893 42.059 0.070 0.000 1.475 43 L HN 0.356 nan 8.230 nan 0.000 0.428 44 F N -0.270 119.672 119.950 -0.013 0.000 2.588 44 F HA 0.674 5.201 4.527 0.000 0.000 0.318 44 F C -2.435 173.355 175.800 -0.016 0.000 1.155 44 F CA -2.638 55.351 58.000 -0.019 0.000 0.967 44 F CB 0.363 39.348 39.000 -0.024 0.000 1.236 44 F HN -0.072 nan 8.300 nan 0.000 0.455 45 P HA 0.113 nan 4.420 nan 0.000 0.265 45 P C 0.848 178.130 177.300 -0.031 0.000 1.167 45 P CA 1.196 64.283 63.100 -0.022 0.000 0.760 45 P CB 0.319 32.034 31.700 0.025 0.000 0.783 46 G N 3.802 112.562 108.800 -0.067 0.000 2.616 46 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.361 46 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.361 46 G C -0.390 174.506 174.900 -0.005 0.000 1.361 46 G CA 0.836 45.913 45.100 -0.040 0.000 0.969 46 G HN 0.635 nan 8.290 nan 0.000 0.528 47 D N 1.030 121.466 120.400 0.061 0.000 2.590 47 D HA 0.623 5.263 4.640 -0.000 0.000 0.280 47 D C 0.917 177.304 176.300 0.145 0.000 1.197 47 D CA 0.634 54.709 54.000 0.126 0.000 0.967 47 D CB 0.494 41.345 40.800 0.084 0.000 0.987 47 D HN 0.709 nan 8.370 nan 0.000 0.508 48 A N 1.023 123.971 122.820 0.214 0.000 2.382 48 A HA 0.273 4.593 4.320 -0.000 0.000 0.228 48 A C 0.499 178.110 177.584 0.046 0.000 1.217 48 A CA -0.002 52.104 52.037 0.115 0.000 0.923 48 A CB 0.441 19.499 19.000 0.096 0.000 0.979 48 A HN 0.385 nan 8.150 nan 0.000 0.515 49 L N 1.849 123.132 121.223 0.099 0.000 2.502 49 L HA 0.327 4.667 4.340 -0.000 0.000 0.249 49 L C -0.994 175.851 176.870 -0.041 0.000 1.446 49 L CA -0.187 54.516 54.840 -0.229 0.000 0.887 49 L CB 0.991 42.413 42.059 -1.060 0.000 1.126 49 L HN 0.324 nan 8.230 nan 0.000 0.509 50 S N -1.940 113.798 115.700 0.062 0.000 2.556 50 S HA 0.338 4.808 4.470 -0.000 0.000 0.271 50 S C 0.353 175.032 174.600 0.132 0.000 1.135 50 S CA -0.752 57.532 58.200 0.140 0.000 0.858 50 S CB 1.916 65.228 63.200 0.188 0.000 1.114 50 S HN 0.346 nan 8.310 nan 0.000 0.468 51 Y N 2.115 122.438 120.300 0.038 0.000 1.876 51 Y HA -0.436 4.114 4.550 0.000 0.000 0.218 51 Y C 2.122 178.043 175.900 0.036 0.000 1.157 51 Y CA 3.009 61.129 58.100 0.033 0.000 1.004 51 Y CB -0.832 37.649 38.460 0.034 0.000 0.825 51 Y HN 0.903 nan 8.280 nan 0.000 0.532 52 E N -0.290 120.107 120.200 0.329 0.000 2.164 52 E HA -0.375 3.975 4.350 -0.000 0.000 0.233 52 E C 2.304 178.939 176.600 0.059 0.000 1.073 52 E CA 2.481 58.998 56.400 0.195 0.000 0.941 52 E CB -0.533 29.266 29.700 0.164 0.000 0.820 52 E HN 0.542 nan 8.360 nan 0.000 0.486 53 R N 0.112 120.643 120.500 0.051 0.000 2.066 53 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 53 R C 2.272 178.572 176.300 0.001 0.000 1.131 53 R CA 1.458 57.572 56.100 0.024 0.000 0.955 53 R CB -0.304 30.010 30.300 0.023 0.000 0.851 53 R HN 0.111 nan 8.270 nan 0.000 0.432 54 V N 1.492 121.385 119.914 -0.036 0.000 2.252 54 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 54 V C 2.320 178.413 176.094 -0.002 0.000 1.056 54 V CA 1.941 64.222 62.300 -0.032 0.000 1.022 54 V CB -0.717 31.060 31.823 -0.077 0.000 0.641 54 V HN 0.373 nan 8.190 nan 0.000 0.445 55 L N 0.626 121.765 121.223 -0.140 0.000 2.081 55 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 55 L C 2.428 179.267 176.870 -0.052 0.000 1.080 55 L CA 2.230 56.964 54.840 -0.176 0.000 0.754 55 L CB -0.947 40.876 42.059 -0.393 0.000 0.893 55 L HN 0.255 nan 8.230 nan 0.000 0.433 56 A N -0.533 122.286 122.820 -0.002 0.000 1.849 56 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 56 A C 2.247 179.875 177.584 0.072 0.000 1.202 56 A CA 2.138 54.200 52.037 0.040 0.000 0.629 56 A CB -1.385 17.650 19.000 0.060 0.000 0.834 56 A HN 0.542 nan 8.150 nan 0.000 0.447 57 F N 1.010 120.930 119.950 -0.050 0.000 2.043 57 F HA -0.145 4.382 4.527 -0.000 0.000 0.297 57 F C 2.570 178.346 175.800 -0.039 0.000 1.121 57 F CA 1.590 59.560 58.000 -0.050 0.000 1.199 57 F CB -0.880 38.066 39.000 -0.091 0.000 0.968 57 F HN 0.300 nan 8.300 nan 0.000 0.478 58 A N 0.086 122.867 122.820 -0.066 0.000 1.859 58 A HA -0.373 3.947 4.320 -0.000 0.000 0.218 58 A C 2.164 179.632 177.584 -0.193 0.000 1.209 58 A CA 2.383 54.307 52.037 -0.187 0.000 0.639 58 A CB -1.440 17.538 19.000 -0.035 0.000 0.835 58 A HN 0.624 nan 8.150 nan 0.000 0.450 59 Q N 0.198 119.940 119.800 -0.097 0.000 2.197 59 Q HA -0.108 4.232 4.340 -0.000 0.000 0.207 59 Q C 0.899 176.869 176.000 -0.049 0.000 0.984 59 Q CA 1.277 57.044 55.803 -0.060 0.000 0.869 59 Q CB -0.253 28.467 28.738 -0.030 0.000 0.906 59 Q HN 0.770 nan 8.270 nan 0.000 0.426 60 S N -0.649 115.006 115.700 -0.074 0.000 2.465 60 S HA 0.112 4.582 4.470 -0.000 0.000 0.279 60 S C 0.535 175.126 174.600 -0.015 0.000 1.201 60 S CA -0.840 57.351 58.200 -0.016 0.000 1.053 60 S CB 0.705 63.912 63.200 0.011 0.000 0.953 60 S HN 0.305 nan 8.310 nan 0.000 0.488 61 F N 3.903 123.793 119.950 -0.099 0.000 2.258 61 F HA -0.377 4.150 4.527 -0.000 0.000 0.273 61 F C 1.698 177.451 175.800 -0.078 0.000 1.132 61 F CA 2.717 60.669 58.000 -0.079 0.000 1.430 61 F CB -0.899 38.077 39.000 -0.040 0.000 0.863 61 F HN 0.802 nan 8.300 nan 0.000 0.514 62 I N -1.207 119.356 120.570 -0.012 0.000 3.164 62 I HA 0.108 4.278 4.170 -0.000 0.000 0.278 62 I C 1.772 177.813 176.117 -0.125 0.000 1.320 62 I CA 1.509 62.762 61.300 -0.079 0.000 1.422 62 I CB -1.173 36.891 38.000 0.106 0.000 1.066 62 I HN 0.240 nan 8.210 nan 0.000 0.503 63 G N 0.028 108.579 108.800 -0.415 0.000 3.079 63 G HA2 0.197 4.157 3.960 -0.000 0.000 0.233 63 G HA3 0.197 4.157 3.960 -0.000 0.000 0.233 63 G C 1.579 176.109 174.900 -0.615 0.000 1.062 63 G CA -0.294 44.137 45.100 -1.115 0.000 0.809 63 G HN 0.281 nan 8.290 nan 0.000 0.535 64 R N -0.406 119.886 120.500 -0.346 0.000 2.087 64 R HA 0.191 4.531 4.340 -0.000 0.000 0.216 64 R C 2.430 178.632 176.300 -0.164 0.000 1.114 64 R CA 0.471 56.442 56.100 -0.215 0.000 1.002 64 R CB -0.154 30.042 30.300 -0.172 0.000 0.903 64 R HN 0.153 nan 8.270 nan 0.000 0.445 65 V N 0.892 120.634 119.914 -0.287 0.000 2.343 65 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 65 V C 1.877 177.976 176.094 0.008 0.000 1.051 65 V CA 1.821 64.001 62.300 -0.200 0.000 1.036 65 V CB -0.445 31.173 31.823 -0.341 0.000 0.654 65 V HN 0.266 nan 8.190 nan 0.000 0.451 66 F N 0.075 119.986 119.950 -0.065 0.000 2.065 66 F HA -0.239 4.289 4.527 0.000 0.000 0.298 66 F C 2.060 177.938 175.800 0.130 0.000 1.112 66 F CA 1.858 59.920 58.000 0.103 0.000 1.212 66 F CB -0.022 39.090 39.000 0.187 0.000 0.975 66 F HN 0.046 nan 8.300 nan 0.000 0.476 67 L N -1.061 120.429 121.223 0.446 0.000 2.376 67 L HA -0.157 4.183 4.340 -0.000 0.000 0.219 67 L C 2.143 179.146 176.870 0.222 0.000 1.133 67 L CA 0.301 55.362 54.840 0.370 0.000 0.816 67 L CB -0.819 41.387 42.059 0.245 0.000 0.933 67 L HN 0.225 nan 8.230 nan 0.000 0.449 68 F N 1.550 121.487 119.950 -0.022 0.000 2.009 68 F HA -0.181 4.346 4.527 0.000 0.000 0.293 68 F C 2.239 177.934 175.800 -0.174 0.000 1.156 68 F CA 1.446 59.395 58.000 -0.084 0.000 1.168 68 F CB -0.661 38.270 39.000 -0.116 0.000 0.981 68 F HN -0.173 nan 8.300 nan 0.000 0.475 69 L N -0.226 120.741 121.223 -0.426 0.000 2.064 69 L HA -0.310 4.030 4.340 -0.000 0.000 0.216 69 L C 2.540 178.908 176.870 -0.836 0.000 1.077 69 L CA 2.006 56.322 54.840 -0.874 0.000 0.766 69 L CB -0.781 40.559 42.059 -1.199 0.000 0.890 69 L HN 0.341 nan 8.230 nan 0.000 0.435 70 M N -0.637 118.738 119.600 -0.374 0.000 2.374 70 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 70 M C 1.817 178.122 176.300 0.008 0.000 1.067 70 M CA 1.681 57.005 55.300 0.040 0.000 1.103 70 M CB -0.108 32.739 32.600 0.411 0.000 1.402 70 M HN 0.123 nan 8.290 nan 0.000 0.444 71 I N -2.137 118.396 120.570 -0.061 0.000 2.368 71 I HA -0.150 4.020 4.170 -0.000 0.000 0.238 71 I C 2.023 178.070 176.117 -0.118 0.000 1.076 71 I CA 0.391 61.670 61.300 -0.034 0.000 1.397 71 I CB -0.491 37.522 38.000 0.021 0.000 1.141 71 I HN -0.032 nan 8.210 nan 0.000 0.430 72 V N 1.829 121.592 119.914 -0.253 0.000 2.217 72 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 72 V C 2.453 178.511 176.094 -0.059 0.000 1.050 72 V CA 2.108 64.263 62.300 -0.241 0.000 1.007 72 V CB -0.741 30.717 31.823 -0.607 0.000 0.639 72 V HN 0.313 nan 8.190 nan 0.000 0.452 73 L N -0.205 120.896 121.223 -0.202 0.000 1.978 73 L HA -0.184 4.156 4.340 -0.000 0.000 0.218 73 L C 0.227 177.098 176.870 0.001 0.000 1.075 73 L CA 2.196 56.974 54.840 -0.104 0.000 0.767 73 L CB -2.565 39.283 42.059 -0.351 0.000 0.890 73 L HN 0.351 nan 8.230 nan 0.000 0.434 74 P HA -0.184 nan 4.420 nan 0.000 0.220 74 P C 1.978 179.301 177.300 0.038 0.000 1.144 74 P CA 1.282 64.400 63.100 0.031 0.000 0.800 74 P CB 0.080 31.813 31.700 0.055 0.000 0.772 75 L N -2.845 118.377 121.223 -0.001 0.000 2.022 75 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 75 L C 2.235 179.089 176.870 -0.026 0.000 1.076 75 L CA 1.822 56.619 54.840 -0.071 0.000 0.749 75 L CB -1.034 40.893 42.059 -0.219 0.000 0.903 75 L HN 0.066 nan 8.230 nan 0.000 0.439 76 W N -0.482 120.854 121.300 0.060 0.000 2.292 76 W HA -0.325 4.335 4.660 -0.000 0.000 0.330 76 W C 2.953 179.601 176.519 0.214 0.000 1.264 76 W CA 1.434 58.869 57.345 0.149 0.000 1.235 76 W CB -1.414 28.085 29.460 0.065 0.000 1.164 76 W HN 0.311 nan 8.180 nan 0.000 0.461 77 C N 0.963 120.470 119.300 0.346 0.000 2.284 77 C HA -0.295 4.165 4.460 -0.000 0.000 0.269 77 C C 2.956 178.158 174.990 0.353 0.000 1.133 77 C CA 2.750 61.926 59.018 0.264 0.000 1.794 77 C CB -1.506 26.246 27.740 0.021 0.000 1.976 77 C HN 0.554 nan 8.230 nan 0.000 0.424 78 G N -0.433 108.502 108.800 0.224 0.000 2.450 78 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 78 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 78 G C 1.589 176.630 174.900 0.236 0.000 1.130 78 G CA 0.983 46.207 45.100 0.208 0.000 0.760 78 G HN 0.660 nan 8.290 nan 0.000 0.557 79 L N -0.652 120.717 121.223 0.243 0.000 2.056 79 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 79 L C 2.566 179.594 176.870 0.262 0.000 1.078 79 L CA 1.583 56.567 54.840 0.240 0.000 0.749 79 L CB -0.620 41.546 42.059 0.179 0.000 0.901 79 L HN 0.349 nan 8.230 nan 0.000 0.433 80 H N 0.333 119.618 119.070 0.358 0.000 2.290 80 H HA -0.197 4.359 4.556 -0.000 0.000 0.298 80 H C 2.508 177.997 175.328 0.268 0.000 1.087 80 H CA 2.014 58.319 56.048 0.429 0.000 1.291 80 H CB 0.123 30.210 29.762 0.542 0.000 1.369 80 H HN 0.037 nan 8.280 nan 0.000 0.492 81 R N -0.337 120.444 120.500 0.467 0.000 2.105 81 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 81 R C 2.338 178.727 176.300 0.148 0.000 1.135 81 R CA 2.020 58.304 56.100 0.308 0.000 0.967 81 R CB -0.074 30.418 30.300 0.320 0.000 0.861 81 R HN 0.536 nan 8.270 nan 0.000 0.442 82 M N -0.904 118.746 119.600 0.085 0.000 2.562 82 M HA -0.036 4.444 4.480 -0.000 0.000 0.257 82 M C 1.810 177.967 176.300 -0.240 0.000 1.099 82 M CA 0.971 56.276 55.300 0.007 0.000 1.099 82 M CB -0.384 32.280 32.600 0.106 0.000 1.427 82 M HN 0.121 nan 8.290 nan 0.000 0.489 83 H N 1.384 120.064 119.070 -0.650 0.000 2.312 83 H HA -0.139 4.417 4.556 0.000 0.000 0.299 83 H C 1.649 176.620 175.328 -0.595 0.000 1.051 83 H CA 2.492 57.840 56.048 -1.167 0.000 1.227 83 H CB -0.854 28.249 29.762 -1.097 0.000 1.389 83 H HN 0.428 nan 8.280 nan 0.000 0.524 84 H N -0.043 118.854 119.070 -0.287 0.000 2.289 84 H HA -0.145 4.411 4.556 -0.000 0.000 0.294 84 H C 2.248 177.518 175.328 -0.097 0.000 1.095 84 H CA 2.066 57.955 56.048 -0.264 0.000 1.256 84 H CB -0.458 29.134 29.762 -0.283 0.000 1.359 84 H HN 0.542 nan 8.280 nan 0.000 0.487 85 A N -0.070 122.794 122.820 0.074 0.000 2.204 85 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 85 A C 2.123 179.744 177.584 0.061 0.000 1.165 85 A CA 1.810 53.886 52.037 0.065 0.000 0.671 85 A CB -0.508 18.530 19.000 0.064 0.000 0.792 85 A HN 0.304 nan 8.150 nan 0.000 0.473 86 M N -1.885 117.743 119.600 0.046 0.000 2.191 86 M HA 0.022 4.502 4.480 -0.000 0.000 0.262 86 M C 2.049 178.410 176.300 0.102 0.000 1.083 86 M CA 1.700 57.040 55.300 0.066 0.000 1.154 86 M CB -0.676 31.958 32.600 0.056 0.000 1.344 86 M HN 0.654 nan 8.290 nan 0.000 0.431 87 H N -0.005 119.066 119.070 0.001 0.000 2.270 87 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 87 H C 1.125 176.460 175.328 0.013 0.000 1.077 87 H CA 2.106 58.160 56.048 0.011 0.000 1.294 87 H CB -0.570 29.182 29.762 -0.016 0.000 1.371 87 H HN 0.248 nan 8.280 nan 0.000 0.491 88 D N 0.167 120.741 120.400 0.290 0.000 2.369 88 D HA -0.144 4.496 4.640 -0.000 0.000 0.213 88 D C 1.590 177.962 176.300 0.120 0.000 0.982 88 D CA 0.774 54.882 54.000 0.180 0.000 0.931 88 D CB -0.154 40.698 40.800 0.087 0.000 0.889 88 D HN 0.370 nan 8.370 nan 0.000 0.487 89 L N -0.953 120.324 121.223 0.090 0.000 3.069 89 L HA 0.186 4.526 4.340 -0.000 0.000 0.271 89 L C -0.023 176.840 176.870 -0.011 0.000 1.201 89 L CA -0.182 54.679 54.840 0.035 0.000 1.015 89 L CB 0.342 42.419 42.059 0.030 0.000 1.371 89 L HN -0.196 nan 8.230 nan 0.000 0.574 90 K N 1.283 121.663 120.400 -0.033 0.000 3.419 90 K HA -0.157 4.163 4.320 -0.000 0.000 0.272 90 K C -0.563 175.930 176.600 -0.177 0.000 0.973 90 K CA 0.582 56.792 56.287 -0.127 0.000 0.749 90 K CB -1.144 31.287 32.500 -0.116 0.000 1.403 90 K HN 0.246 nan 8.250 nan 0.000 0.456 91 I N 1.176 121.682 120.570 -0.107 0.000 2.418 91 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 91 I C 0.284 176.413 176.117 0.019 0.000 1.008 91 I CA -0.828 60.414 61.300 -0.097 0.000 1.104 91 I CB 1.271 39.258 38.000 -0.022 0.000 1.264 91 I HN 0.232 nan 8.210 nan 0.000 0.438 92 H N 5.723 124.781 119.070 -0.020 0.000 3.089 92 H HA 0.242 4.798 4.556 -0.000 0.000 0.262 92 H C -0.627 174.706 175.328 0.010 0.000 1.160 92 H CA -0.640 55.399 56.048 -0.015 0.000 1.482 92 H CB 0.508 30.259 29.762 -0.019 0.000 1.511 92 H HN 0.179 nan 8.280 nan 0.000 0.483 93 V N 6.242 126.241 119.914 0.142 0.000 2.328 93 V HA 0.140 4.260 4.120 -0.000 0.000 0.278 93 V C -1.898 174.240 176.094 0.074 0.000 1.021 93 V CA -2.074 60.288 62.300 0.102 0.000 0.838 93 V CB 0.934 32.837 31.823 0.135 0.000 0.999 93 V HN 0.671 nan 8.190 nan 0.000 0.447 94 P HA 0.176 nan 4.420 nan 0.000 0.257 94 P C 0.639 177.965 177.300 0.045 0.000 1.189 94 P CA 0.924 64.043 63.100 0.031 0.000 0.780 94 P CB 0.350 32.057 31.700 0.012 0.000 0.772 95 A N 3.562 126.429 122.820 0.078 0.000 2.887 95 A HA -0.198 4.122 4.320 -0.000 0.000 0.257 95 A C 1.986 179.670 177.584 0.166 0.000 1.372 95 A CA 1.301 53.433 52.037 0.157 0.000 0.879 95 A CB -2.315 16.758 19.000 0.122 0.000 1.082 95 A HN 0.643 nan 8.150 nan 0.000 0.703 96 G N -0.402 108.447 108.800 0.081 0.000 2.703 96 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.222 96 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.222 96 G C 1.379 176.174 174.900 -0.175 0.000 1.183 96 G CA 1.851 46.955 45.100 0.007 0.000 0.775 96 G HN 0.847 nan 8.290 nan 0.000 0.615 97 K N -0.591 119.683 120.400 -0.209 0.000 2.052 97 K HA -0.233 4.087 4.320 -0.000 0.000 0.215 97 K C 2.322 178.675 176.600 -0.410 0.000 1.053 97 K CA 2.174 58.231 56.287 -0.382 0.000 0.934 97 K CB -0.317 32.027 32.500 -0.260 0.000 0.717 97 K HN 0.585 nan 8.250 nan 0.000 0.450 98 W N 0.032 121.314 121.300 -0.030 0.000 2.378 98 W HA -0.131 4.529 4.660 -0.000 0.000 0.313 98 W C 2.124 178.606 176.519 -0.061 0.000 1.197 98 W CA 0.247 57.599 57.345 0.011 0.000 1.304 98 W CB -1.182 28.292 29.460 0.023 0.000 1.148 98 W HN -0.149 nan 8.180 nan 0.000 0.494 99 V N 0.935 120.876 119.914 0.045 0.000 2.220 99 V HA -0.393 3.727 4.120 -0.000 0.000 0.250 99 V C 2.071 178.012 176.094 -0.256 0.000 1.053 99 V CA 2.370 64.569 62.300 -0.168 0.000 1.019 99 V CB -1.132 30.442 31.823 -0.414 0.000 0.646 99 V HN 0.058 nan 8.190 nan 0.000 0.455 100 F N -0.655 119.067 119.950 -0.379 0.000 1.997 100 F HA -0.205 4.322 4.527 0.000 0.000 0.296 100 F C 2.308 177.940 175.800 -0.281 0.000 1.160 100 F CA 2.245 59.996 58.000 -0.414 0.000 1.176 100 F CB -1.412 37.194 39.000 -0.657 0.000 0.964 100 F HN 0.161 nan 8.300 nan 0.000 0.484 101 Y N 0.235 120.539 120.300 0.007 0.000 2.556 101 Y HA -0.138 4.412 4.550 -0.000 0.000 0.290 101 Y C 2.443 178.372 175.900 0.047 0.000 1.149 101 Y CA -0.005 58.120 58.100 0.042 0.000 1.329 101 Y CB -1.023 37.484 38.460 0.079 0.000 0.975 101 Y HN 0.166 nan 8.280 nan 0.000 0.561 102 G N 0.451 109.325 108.800 0.124 0.000 2.454 102 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.214 102 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.214 102 G C 1.509 176.429 174.900 0.033 0.000 1.217 102 G CA 0.550 45.725 45.100 0.125 0.000 0.799 102 G HN 0.383 nan 8.290 nan 0.000 0.538 103 L N 0.899 122.090 121.223 -0.053 0.000 2.089 103 L HA -0.145 4.195 4.340 -0.000 0.000 0.213 103 L C 3.080 179.859 176.870 -0.152 0.000 1.079 103 L CA 1.717 56.496 54.840 -0.102 0.000 0.758 103 L CB -0.206 41.755 42.059 -0.163 0.000 0.891 103 L HN 0.288 nan 8.230 nan 0.000 0.433 104 A N -0.898 121.776 122.820 -0.244 0.000 2.125 104 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 104 A C 2.228 179.450 177.584 -0.602 0.000 1.156 104 A CA 1.538 53.187 52.037 -0.647 0.000 0.671 104 A CB -0.538 17.834 19.000 -1.045 0.000 0.794 104 A HN 0.614 nan 8.150 nan 0.000 0.459 105 A N -0.208 122.539 122.820 -0.121 0.000 1.887 105 A HA 0.233 4.553 4.320 -0.000 0.000 0.210 105 A C 1.940 179.590 177.584 0.109 0.000 1.221 105 A CA 0.751 52.887 52.037 0.165 0.000 0.635 105 A CB -0.480 18.688 19.000 0.278 0.000 0.881 105 A HN 0.360 nan 8.150 nan 0.000 0.456 106 I N 0.558 121.163 120.570 0.059 0.000 2.065 106 I HA -0.347 3.823 4.170 -0.000 0.000 0.236 106 I C 2.297 178.437 176.117 0.039 0.000 1.028 106 I CA 1.678 63.007 61.300 0.047 0.000 1.299 106 I CB -0.486 37.524 38.000 0.017 0.000 1.015 106 I HN 0.263 nan 8.210 nan 0.000 0.396 107 L N 0.064 121.282 121.223 -0.009 0.000 2.261 107 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 107 L C 2.510 179.409 176.870 0.049 0.000 1.114 107 L CA 1.526 56.363 54.840 -0.005 0.000 0.777 107 L CB -1.233 40.792 42.059 -0.057 0.000 0.910 107 L HN 0.427 nan 8.230 nan 0.000 0.440 108 T N -0.651 113.956 114.554 0.089 0.000 2.867 108 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 108 T C 2.054 176.919 174.700 0.275 0.000 1.057 108 T CA 0.963 63.207 62.100 0.241 0.000 1.136 108 T CB -0.132 68.979 68.868 0.406 0.000 0.874 108 T HN 0.106 nan 8.240 nan 0.000 0.466 109 V N 1.489 121.510 119.914 0.178 0.000 2.244 109 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 109 V C 2.700 178.850 176.094 0.094 0.000 1.042 109 V CA 1.267 63.643 62.300 0.128 0.000 1.006 109 V CB -1.031 30.851 31.823 0.098 0.000 0.641 109 V HN 0.293 nan 8.190 nan 0.000 0.446 110 V N 0.276 120.237 119.914 0.078 0.000 2.231 110 V HA -0.369 3.751 4.120 -0.000 0.000 0.250 110 V C 2.567 178.705 176.094 0.073 0.000 1.058 110 V CA 2.905 65.240 62.300 0.059 0.000 1.022 110 V CB -1.475 30.377 31.823 0.047 0.000 0.640 110 V HN 0.621 nan 8.190 nan 0.000 0.445 111 T N 0.522 115.144 114.554 0.114 0.000 2.622 111 T HA -0.241 4.109 4.350 -0.000 0.000 0.266 111 T C 1.912 176.689 174.700 0.128 0.000 1.047 111 T CA 2.089 64.283 62.100 0.156 0.000 1.159 111 T CB -0.529 68.487 68.868 0.247 0.000 0.863 111 T HN 0.368 nan 8.240 nan 0.000 0.422 112 L N 0.565 121.868 121.223 0.133 0.000 2.270 112 L HA -0.069 4.271 4.340 -0.000 0.000 0.217 112 L C 1.925 178.733 176.870 -0.104 0.000 1.107 112 L CA 1.374 56.118 54.840 -0.160 0.000 0.772 112 L CB -0.547 41.383 42.059 -0.214 0.000 0.902 112 L HN 0.322 nan 8.230 nan 0.000 0.439 113 I N -0.979 119.581 120.570 -0.018 0.000 2.146 113 I HA -0.167 4.003 4.170 -0.000 0.000 0.231 113 I C 2.547 178.656 176.117 -0.015 0.000 1.063 113 I CA 1.265 62.556 61.300 -0.015 0.000 1.340 113 I CB -1.175 36.831 38.000 0.010 0.000 1.100 113 I HN 0.355 nan 8.210 nan 0.000 0.403 114 G N 1.037 109.842 108.800 0.009 0.000 2.728 114 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.224 114 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.224 114 G C 1.596 176.492 174.900 -0.006 0.000 1.139 114 G CA 2.212 47.319 45.100 0.011 0.000 0.761 114 G HN 0.424 nan 8.290 nan 0.000 0.621 115 V N 0.331 120.232 119.914 -0.021 0.000 2.407 115 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 115 V C 3.007 179.064 176.094 -0.063 0.000 1.055 115 V CA 2.076 64.346 62.300 -0.050 0.000 1.049 115 V CB -1.232 30.536 31.823 -0.091 0.000 0.662 115 V HN 0.488 nan 8.190 nan 0.000 0.455 116 V N 0.099 119.970 119.914 -0.072 0.000 2.488 116 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 116 V C 2.785 178.864 176.094 -0.024 0.000 1.046 116 V CA 2.109 64.379 62.300 -0.050 0.000 1.053 116 V CB -1.548 30.239 31.823 -0.060 0.000 0.679 116 V HN 0.682 nan 8.190 nan 0.000 0.458 117 T N 0.476 115.019 114.554 -0.018 0.000 2.595 117 T HA 0.005 4.355 4.350 -0.000 0.000 0.264 117 T C 0.796 175.494 174.700 -0.003 0.000 1.058 117 T CA 2.022 64.118 62.100 -0.006 0.000 1.166 117 T CB -0.560 68.308 68.868 -0.000 0.000 0.863 117 T HN 0.717 nan 8.240 nan 0.000 0.415 118 I N 0.000 120.567 120.570 -0.005 0.000 2.984 118 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 118 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 118 I CB 0.000 38.002 38.000 0.003 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494