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_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 0.000 176.300 176.300 -0.001 0.000 1.140 0 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 1 I N 1.912 122.481 120.570 -0.002 0.000 2.594 1 I HA 0.170 4.340 4.170 -0.000 0.000 0.272 1 I C -0.534 175.581 176.117 -0.003 0.000 1.225 1 I CA -0.713 60.586 61.300 -0.002 0.000 1.084 1 I CB 1.271 39.270 38.000 -0.002 0.000 1.324 1 I HN 0.320 nan 8.210 nan 0.000 0.481 2 N N 7.067 125.765 118.700 -0.003 0.000 1.670 2 N HA -0.127 4.613 4.740 -0.000 0.000 0.343 2 N C -1.445 174.062 175.510 -0.006 0.000 1.274 2 N CA 0.119 53.167 53.050 -0.004 0.000 0.788 2 N CB 0.714 39.199 38.487 -0.004 0.000 1.019 2 N HN 0.367 nan 8.380 nan 0.000 0.515 3 P HA 0.020 nan 4.420 nan 0.000 0.245 3 P C -0.555 176.741 177.300 -0.008 0.000 1.206 3 P CA 0.527 63.623 63.100 -0.007 0.000 0.781 3 P CB 0.154 31.851 31.700 -0.006 0.000 0.994 4 N N 1.202 119.898 118.700 -0.007 0.000 2.437 4 N HA 0.260 5.000 4.740 -0.000 0.000 0.259 4 N C -2.597 172.907 175.510 -0.010 0.000 0.983 4 N CA -1.899 51.145 53.050 -0.008 0.000 0.937 4 N CB 1.314 39.797 38.487 -0.007 0.000 1.122 4 N HN -0.089 nan 8.380 nan 0.000 0.499 5 P HA 0.188 nan 4.420 nan 0.000 0.298 5 P C -1.438 175.852 177.300 -0.017 0.000 1.365 5 P CA -0.633 62.458 63.100 -0.015 0.000 0.835 5 P CB 0.804 32.494 31.700 -0.018 0.000 0.948 6 K N 4.414 124.805 120.400 -0.016 0.000 2.315 6 K HA 0.016 4.336 4.320 -0.000 0.000 0.281 6 K C 0.369 176.955 176.600 -0.024 0.000 1.086 6 K CA -0.188 56.089 56.287 -0.018 0.000 1.042 6 K CB 0.097 32.588 32.500 -0.015 0.000 0.949 6 K HN 0.252 nan 8.250 nan 0.000 0.450 7 R N 4.247 124.730 120.500 -0.028 0.000 2.498 7 R HA -0.034 4.306 4.340 -0.000 0.000 0.334 7 R C -0.601 175.673 176.300 -0.044 0.000 1.106 7 R CA 0.094 56.173 56.100 -0.035 0.000 0.995 7 R CB -0.062 30.217 30.300 -0.035 0.000 0.989 7 R HN 0.797 nan 8.270 nan 0.000 0.455 8 S N 2.712 118.384 115.700 -0.046 0.000 2.558 8 S HA -0.066 4.404 4.470 -0.000 0.000 0.288 8 S C 0.323 174.878 174.600 -0.076 0.000 1.318 8 S CA -0.134 58.033 58.200 -0.054 0.000 1.056 8 S CB 0.634 63.809 63.200 -0.041 0.000 0.853 8 S HN 0.643 nan 8.310 nan 0.000 0.505 9 D N 1.940 122.276 120.400 -0.107 0.000 2.363 9 D HA 0.035 4.675 4.640 -0.000 0.000 0.226 9 D C 1.293 177.473 176.300 -0.200 0.000 1.020 9 D CA 0.285 54.184 54.000 -0.168 0.000 0.892 9 D CB 0.092 40.750 40.800 -0.235 0.000 0.900 9 D HN 0.723 nan 8.370 nan 0.000 0.531 10 E N 0.695 120.834 120.200 -0.102 0.000 2.520 10 E HA -0.053 4.297 4.350 -0.000 0.000 0.201 10 E C -1.408 175.267 176.600 0.126 0.000 1.122 10 E CA 0.276 56.682 56.400 0.011 0.000 0.896 10 E CB -0.080 29.680 29.700 0.100 0.000 0.891 10 E HN 0.200 nan 8.360 nan 0.000 0.533 11 P HA 0.081 nan 4.420 nan 0.000 0.274 11 P C 0.282 177.722 177.300 0.233 0.000 1.352 11 P CA 0.114 63.327 63.100 0.188 0.000 0.947 11 P CB 0.812 32.554 31.700 0.071 0.000 1.437 12 V N -2.190 117.791 119.914 0.112 0.000 2.521 12 V HA -0.029 4.091 4.120 -0.000 0.000 0.239 12 V C 1.884 178.170 176.094 0.320 0.000 1.053 12 V CA 1.024 63.384 62.300 0.100 0.000 1.073 12 V CB -1.414 30.355 31.823 -0.089 0.000 0.746 12 V HN -0.069 nan 8.190 nan 0.000 0.476 13 F N -0.063 120.011 119.950 0.208 0.000 2.161 13 F HA -0.164 4.363 4.527 0.000 0.000 0.300 13 F C 2.261 178.451 175.800 0.651 0.000 1.089 13 F CA 1.234 59.464 58.000 0.382 0.000 1.282 13 F CB -1.130 37.983 39.000 0.189 0.000 1.010 13 F HN 0.296 nan 8.300 nan 0.000 0.485 14 W N 1.029 122.693 121.300 0.605 0.000 2.379 14 W HA -0.009 4.651 4.660 0.000 0.000 0.307 14 W C 2.586 179.299 176.519 0.325 0.000 1.200 14 W CA 2.187 59.771 57.345 0.397 0.000 1.297 14 W CB -0.970 28.663 29.460 0.287 0.000 1.140 14 W HN 0.020 nan 8.180 nan 0.000 0.507 15 G N 0.732 109.798 108.800 0.443 0.000 2.462 15 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 15 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 15 G C 1.483 176.431 174.900 0.081 0.000 1.121 15 G CA 1.193 46.405 45.100 0.186 0.000 0.758 15 G HN 0.305 nan 8.290 nan 0.000 0.559 16 L N -0.867 120.461 121.223 0.175 0.000 2.049 16 L HA 0.077 4.417 4.340 -0.000 0.000 0.203 16 L C 2.480 179.439 176.870 0.148 0.000 1.074 16 L CA 0.957 55.860 54.840 0.105 0.000 0.749 16 L CB -0.762 41.365 42.059 0.112 0.000 0.907 16 L HN 0.325 nan 8.230 nan 0.000 0.439 17 F N 1.089 121.056 119.950 0.029 0.000 2.039 17 F HA -0.364 4.163 4.527 -0.000 0.000 0.296 17 F C 2.301 177.990 175.800 -0.184 0.000 1.119 17 F CA 1.756 59.702 58.000 -0.090 0.000 1.211 17 F CB -0.507 38.299 39.000 -0.323 0.000 0.956 17 F HN 0.138 nan 8.300 nan 0.000 0.496 18 G N -0.176 108.422 108.800 -0.337 0.000 2.766 18 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.222 18 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.222 18 G C 1.662 176.397 174.900 -0.276 0.000 1.225 18 G CA 1.928 46.729 45.100 -0.498 0.000 0.784 18 G HN 0.772 nan 8.290 nan 0.000 0.631 19 A N 0.748 123.482 122.820 -0.145 0.000 1.870 19 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 19 A C 2.780 180.344 177.584 -0.035 0.000 1.224 19 A CA 3.017 55.013 52.037 -0.068 0.000 0.650 19 A CB -1.567 17.395 19.000 -0.062 0.000 0.836 19 A HN 1.211 nan 8.150 nan 0.000 0.454 20 G N -1.139 107.651 108.800 -0.016 0.000 2.955 20 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.210 20 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.210 20 G C 1.768 176.674 174.900 0.010 0.000 1.364 20 G CA 1.886 47.010 45.100 0.040 0.000 0.788 20 G HN 1.251 nan 8.290 nan 0.000 0.715 21 G N 0.151 108.874 108.800 -0.129 0.000 2.656 21 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.223 21 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.223 21 G C 1.832 176.650 174.900 -0.136 0.000 1.130 21 G CA 2.197 47.167 45.100 -0.216 0.000 0.758 21 G HN 0.453 nan 8.290 nan 0.000 0.608 22 M N -0.354 119.166 119.600 -0.132 0.000 2.086 22 M HA 0.051 4.530 4.480 -0.000 0.000 0.261 22 M C 2.148 178.448 176.300 0.001 0.000 1.067 22 M CA 1.437 56.691 55.300 -0.077 0.000 1.116 22 M CB -0.679 31.878 32.600 -0.072 0.000 1.348 22 M HN 0.545 nan 8.290 nan 0.000 0.407 23 W N 0.553 121.785 121.300 -0.113 0.000 2.379 23 W HA -0.075 4.585 4.660 -0.000 0.000 0.307 23 W C 1.977 178.442 176.519 -0.090 0.000 1.200 23 W CA 2.032 59.319 57.345 -0.097 0.000 1.297 23 W CB -1.403 27.996 29.460 -0.103 0.000 1.140 23 W HN 0.481 nan 8.180 nan 0.000 0.507 24 S N 0.695 116.599 115.700 0.339 0.000 2.711 24 S HA 0.166 4.636 4.470 -0.000 0.000 0.237 24 S C 1.329 175.928 174.600 -0.002 0.000 0.971 24 S CA 0.900 59.220 58.200 0.199 0.000 0.964 24 S CB -0.482 62.830 63.200 0.188 0.000 0.775 24 S HN 0.296 nan 8.310 nan 0.000 0.540 25 A N -0.015 122.758 122.820 -0.079 0.000 2.226 25 A HA 0.514 4.834 4.320 -0.000 0.000 0.207 25 A C 1.550 179.047 177.584 -0.145 0.000 1.293 25 A CA -0.076 51.904 52.037 -0.096 0.000 0.968 25 A CB -0.058 18.893 19.000 -0.081 0.000 1.044 25 A HN 0.456 nan 8.150 nan 0.000 0.493 26 I N -0.151 120.286 120.570 -0.222 0.000 2.585 26 I HA 0.143 4.313 4.170 -0.000 0.000 0.254 26 I C 1.752 177.679 176.117 -0.317 0.000 1.129 26 I CA 1.163 62.318 61.300 -0.243 0.000 1.455 26 I CB 0.038 37.884 38.000 -0.257 0.000 1.111 26 I HN 0.273 nan 8.210 nan 0.000 0.433 27 I N -0.774 119.492 120.570 -0.507 0.000 4.187 27 I HA 0.135 4.305 4.170 -0.000 0.000 0.326 27 I C 2.245 178.201 176.117 -0.268 0.000 1.302 27 I CA 0.445 61.447 61.300 -0.496 0.000 1.196 27 I CB -0.064 37.367 38.000 -0.950 0.000 1.095 27 I HN 0.005 nan 8.210 nan 0.000 0.411 28 A N 2.244 124.952 122.820 -0.187 0.000 2.014 28 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 28 A C 0.002 177.572 177.584 -0.024 0.000 1.163 28 A CA 1.038 53.048 52.037 -0.045 0.000 0.652 28 A CB -1.540 17.466 19.000 0.010 0.000 0.808 28 A HN 0.240 nan 8.150 nan 0.000 0.449 29 P HA -0.144 nan 4.420 nan 0.000 0.213 29 P C 1.786 179.078 177.300 -0.013 0.000 1.170 29 P CA 1.548 64.633 63.100 -0.025 0.000 0.893 29 P CB -0.362 31.316 31.700 -0.037 0.000 0.784 30 V N -0.264 119.636 119.914 -0.023 0.000 2.287 30 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 30 V C 2.658 178.762 176.094 0.016 0.000 1.053 30 V CA 2.209 64.505 62.300 -0.007 0.000 1.027 30 V CB -1.219 30.595 31.823 -0.015 0.000 0.646 30 V HN -0.079 nan 8.190 nan 0.000 0.447 31 M N -0.478 119.143 119.600 0.034 0.000 2.103 31 M HA -0.233 4.247 4.480 -0.000 0.000 0.255 31 M C 2.027 178.365 176.300 0.062 0.000 1.074 31 M CA 2.159 57.506 55.300 0.078 0.000 1.090 31 M CB -1.357 31.314 32.600 0.118 0.000 1.325 31 M HN 0.371 nan 8.290 nan 0.000 0.403 32 I N -0.782 119.815 120.570 0.046 0.000 2.202 32 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 32 I C 2.336 178.473 176.117 0.033 0.000 1.091 32 I CA 0.532 61.856 61.300 0.040 0.000 1.368 32 I CB -0.667 37.352 38.000 0.030 0.000 1.058 32 I HN 0.192 nan 8.210 nan 0.000 0.410 33 L N 1.080 122.317 121.223 0.024 0.000 1.976 33 L HA -0.265 4.075 4.340 -0.000 0.000 0.223 33 L C 2.278 179.165 176.870 0.028 0.000 1.081 33 L CA 2.007 56.860 54.840 0.022 0.000 0.784 33 L CB -0.785 41.282 42.059 0.014 0.000 0.896 33 L HN 0.114 nan 8.230 nan 0.000 0.438 34 L N -1.725 119.512 121.223 0.024 0.000 1.900 34 L HA -0.280 4.060 4.340 -0.000 0.000 0.230 34 L C 2.311 179.196 176.870 0.024 0.000 1.089 34 L CA 1.844 56.694 54.840 0.016 0.000 0.807 34 L CB -1.042 41.013 42.059 -0.007 0.000 0.895 34 L HN 0.145 nan 8.230 nan 0.000 0.430 35 V N 0.383 120.312 119.914 0.024 0.000 2.277 35 V HA -0.321 3.799 4.120 -0.000 0.000 0.253 35 V C 2.480 178.598 176.094 0.040 0.000 1.067 35 V CA 2.219 64.538 62.300 0.031 0.000 1.047 35 V CB -1.713 30.140 31.823 0.049 0.000 0.649 35 V HN 0.759 nan 8.190 nan 0.000 0.447 36 G N -0.816 108.009 108.800 0.040 0.000 2.433 36 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 36 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 36 G C 1.497 176.420 174.900 0.038 0.000 1.186 36 G CA 1.407 46.530 45.100 0.038 0.000 0.779 36 G HN 0.506 nan 8.290 nan 0.000 0.543 37 I N -0.812 119.782 120.570 0.040 0.000 3.523 37 I HA 0.198 4.368 4.170 -0.000 0.000 0.244 37 I C 2.553 178.707 176.117 0.061 0.000 1.110 37 I CA -0.130 61.196 61.300 0.043 0.000 1.517 37 I CB -0.256 37.765 38.000 0.035 0.000 1.505 37 I HN 0.014 nan 8.210 nan 0.000 0.460 38 L N 0.747 122.011 121.223 0.067 0.000 2.013 38 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 38 L C 2.581 179.556 176.870 0.174 0.000 1.073 38 L CA 1.381 56.285 54.840 0.106 0.000 0.753 38 L CB -0.565 41.550 42.059 0.093 0.000 0.890 38 L HN 0.328 nan 8.230 nan 0.000 0.432 39 L N 0.893 122.188 121.223 0.119 0.000 1.925 39 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 39 L C -0.297 176.687 176.870 0.190 0.000 1.082 39 L CA 2.076 56.997 54.840 0.135 0.000 0.764 39 L CB -1.934 40.138 42.059 0.022 0.000 0.887 39 L HN 0.041 nan 8.230 nan 0.000 0.432 40 P HA -0.264 nan 4.420 nan 0.000 0.218 40 P C 1.863 179.224 177.300 0.102 0.000 1.154 40 P CA 2.020 65.180 63.100 0.100 0.000 0.872 40 P CB -0.263 31.476 31.700 0.065 0.000 0.790 41 L N -1.663 119.616 121.223 0.093 0.000 2.650 41 L HA 0.076 4.416 4.340 -0.000 0.000 0.235 41 L C 2.090 178.981 176.870 0.035 0.000 1.149 41 L CA 0.868 55.743 54.840 0.058 0.000 0.887 41 L CB -1.238 40.846 42.059 0.042 0.000 1.021 41 L HN 0.178 nan 8.230 nan 0.000 0.441 42 G N 0.501 109.352 108.800 0.085 0.000 2.322 42 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 42 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 42 G C 0.765 175.466 174.900 -0.331 0.000 0.992 42 G CA 0.364 45.380 45.100 -0.141 0.000 0.624 42 G HN 0.359 nan 8.290 nan 0.000 0.543 43 L N 0.850 122.023 121.223 -0.083 0.000 4.127 43 L HA 0.348 4.688 4.340 -0.000 0.000 0.248 43 L C 0.585 177.459 176.870 0.006 0.000 1.496 43 L CA 0.405 55.203 54.840 -0.070 0.000 1.022 43 L CB -1.744 40.313 42.059 -0.002 0.000 1.484 43 L HN 0.428 nan 8.230 nan 0.000 0.436 44 F N -1.429 118.516 119.950 -0.007 0.000 2.565 44 F HA 0.762 5.289 4.527 -0.000 0.000 0.313 44 F C -2.651 173.142 175.800 -0.011 0.000 1.091 44 F CA -3.716 54.277 58.000 -0.012 0.000 0.915 44 F CB 0.007 38.998 39.000 -0.015 0.000 1.208 44 F HN -0.194 nan 8.300 nan 0.000 0.453 45 P HA 0.101 nan 4.420 nan 0.000 0.259 45 P C 1.089 178.469 177.300 0.134 0.000 1.163 45 P CA 1.453 64.609 63.100 0.094 0.000 0.760 45 P CB 0.386 32.150 31.700 0.107 0.000 0.762 46 G N 4.816 113.615 108.800 -0.002 0.000 3.465 46 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.274 46 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.274 46 G C 0.782 175.768 174.900 0.143 0.000 0.930 46 G CA 1.462 46.567 45.100 0.008 0.000 0.808 46 G HN 0.670 nan 8.290 nan 0.000 1.233 47 D N 1.355 121.864 120.400 0.182 0.000 2.342 47 D HA 0.521 5.161 4.640 -0.000 0.000 0.221 47 D C 2.019 178.425 176.300 0.178 0.000 1.101 47 D CA 1.094 55.218 54.000 0.207 0.000 0.837 47 D CB -0.277 40.583 40.800 0.100 0.000 0.938 47 D HN 0.558 nan 8.370 nan 0.000 0.508 48 A N 0.408 123.361 122.820 0.222 0.000 2.019 48 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 48 A C 1.314 178.733 177.584 -0.274 0.000 1.164 48 A CA 0.598 52.636 52.037 0.002 0.000 0.644 48 A CB -0.210 18.827 19.000 0.062 0.000 0.805 48 A HN 0.377 nan 8.150 nan 0.000 0.449 49 L N 1.199 122.030 121.223 -0.654 0.000 2.470 49 L HA 0.377 4.717 4.340 -0.000 0.000 0.253 49 L C -0.693 175.941 176.870 -0.394 0.000 1.163 49 L CA -0.342 54.025 54.840 -0.789 0.000 0.932 49 L CB 0.947 42.145 42.059 -1.435 0.000 1.213 49 L HN 0.304 nan 8.230 nan 0.000 0.485 50 S N -1.222 114.406 115.700 -0.120 0.000 2.607 50 S HA 0.344 4.814 4.470 -0.000 0.000 0.273 50 S C 0.439 175.083 174.600 0.074 0.000 1.148 50 S CA -0.737 57.486 58.200 0.039 0.000 0.833 50 S CB 1.698 64.959 63.200 0.101 0.000 1.130 50 S HN 0.338 nan 8.310 nan 0.000 0.470 51 Y N 1.640 121.946 120.300 0.010 0.000 1.997 51 Y HA -0.293 4.257 4.550 -0.000 0.000 0.265 51 Y C 2.310 178.218 175.900 0.014 0.000 1.193 51 Y CA 2.920 61.028 58.100 0.013 0.000 1.106 51 Y CB -0.757 37.715 38.460 0.020 0.000 0.940 51 Y HN 0.911 nan 8.280 nan 0.000 0.494 52 E N 0.328 120.408 120.200 -0.201 0.000 2.068 52 E HA -0.270 4.080 4.350 -0.000 0.000 0.207 52 E C 2.563 179.035 176.600 -0.214 0.000 1.032 52 E CA 2.164 58.389 56.400 -0.291 0.000 0.839 52 E CB -0.487 29.151 29.700 -0.102 0.000 0.758 52 E HN 0.535 nan 8.360 nan 0.000 0.457 53 R N -0.757 119.677 120.500 -0.110 0.000 2.093 53 R HA -0.002 4.338 4.340 -0.000 0.000 0.224 53 R C 2.400 178.669 176.300 -0.051 0.000 1.101 53 R CA 0.852 56.905 56.100 -0.078 0.000 0.979 53 R CB -0.047 30.210 30.300 -0.070 0.000 0.877 53 R HN 0.077 nan 8.270 nan 0.000 0.441 54 V N 1.414 121.300 119.914 -0.047 0.000 2.223 54 V HA -0.278 3.841 4.120 -0.000 0.000 0.244 54 V C 2.240 178.383 176.094 0.082 0.000 1.045 54 V CA 1.828 64.143 62.300 0.025 0.000 1.000 54 V CB -0.529 31.316 31.823 0.037 0.000 0.635 54 V HN 0.307 nan 8.190 nan 0.000 0.445 55 L N 0.928 122.152 121.223 0.003 0.000 2.043 55 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 55 L C 2.461 179.315 176.870 -0.027 0.000 1.075 55 L CA 2.489 57.320 54.840 -0.015 0.000 0.752 55 L CB -0.962 41.015 42.059 -0.137 0.000 0.891 55 L HN 0.253 nan 8.230 nan 0.000 0.432 56 A N -0.805 121.980 122.820 -0.058 0.000 1.927 56 A HA -0.320 4.000 4.320 -0.000 0.000 0.220 56 A C 2.226 179.839 177.584 0.048 0.000 1.185 56 A CA 2.320 54.343 52.037 -0.023 0.000 0.639 56 A CB -1.232 17.752 19.000 -0.027 0.000 0.820 56 A HN 0.640 nan 8.150 nan 0.000 0.451 57 F N 0.566 120.474 119.950 -0.070 0.000 2.053 57 F HA 0.146 4.673 4.527 -0.000 0.000 0.292 57 F C 2.559 178.335 175.800 -0.040 0.000 1.125 57 F CA 1.057 59.017 58.000 -0.065 0.000 1.193 57 F CB -0.958 37.980 39.000 -0.103 0.000 0.996 57 F HN 0.263 nan 8.300 nan 0.000 0.470 58 A N 0.537 123.238 122.820 -0.198 0.000 1.909 58 A HA -0.369 3.951 4.320 -0.000 0.000 0.221 58 A C 2.136 179.583 177.584 -0.229 0.000 1.223 58 A CA 2.535 54.416 52.037 -0.261 0.000 0.658 58 A CB -1.357 17.629 19.000 -0.024 0.000 0.831 58 A HN 0.708 nan 8.150 nan 0.000 0.462 59 Q N -0.085 119.644 119.800 -0.118 0.000 2.364 59 Q HA -0.041 4.299 4.340 -0.000 0.000 0.207 59 Q C 0.274 176.235 176.000 -0.065 0.000 0.970 59 Q CA 0.864 56.624 55.803 -0.072 0.000 0.888 59 Q CB -0.190 28.527 28.738 -0.035 0.000 0.951 59 Q HN 0.760 nan 8.270 nan 0.000 0.469 60 S N -0.773 114.869 115.700 -0.096 0.000 2.532 60 S HA 0.240 4.710 4.470 -0.000 0.000 0.318 60 S C 0.156 174.774 174.600 0.030 0.000 1.083 60 S CA -0.835 57.359 58.200 -0.011 0.000 1.131 60 S CB 0.659 63.871 63.200 0.020 0.000 0.973 60 S HN 0.348 nan 8.310 nan 0.000 0.468 61 F N 2.797 122.685 119.950 -0.102 0.000 2.281 61 F HA -0.457 4.070 4.527 -0.000 0.000 0.216 61 F C 1.624 177.376 175.800 -0.081 0.000 1.293 61 F CA 2.514 60.468 58.000 -0.077 0.000 1.922 61 F CB -1.067 37.909 39.000 -0.041 0.000 0.554 61 F HN 0.600 nan 8.300 nan 0.000 0.329 62 I N -0.039 120.690 120.570 0.265 0.000 2.462 62 I HA -0.283 3.887 4.170 -0.000 0.000 0.259 62 I C 2.003 178.107 176.117 -0.023 0.000 1.156 62 I CA 1.899 63.308 61.300 0.181 0.000 1.417 62 I CB -0.693 37.456 38.000 0.248 0.000 1.088 62 I HN 0.508 nan 8.210 nan 0.000 0.442 63 G N -0.689 107.880 108.800 -0.384 0.000 2.921 63 G HA2 0.040 4.000 3.960 -0.000 0.000 0.213 63 G HA3 0.040 4.000 3.960 -0.000 0.000 0.213 63 G C 1.547 176.166 174.900 -0.468 0.000 1.143 63 G CA -0.232 44.264 45.100 -1.006 0.000 0.764 63 G HN 0.265 nan 8.290 nan 0.000 0.542 64 R N 0.142 120.464 120.500 -0.296 0.000 2.055 64 R HA 0.079 4.419 4.340 -0.000 0.000 0.221 64 R C 2.609 178.850 176.300 -0.098 0.000 1.154 64 R CA 1.077 57.065 56.100 -0.187 0.000 0.975 64 R CB -0.878 29.280 30.300 -0.237 0.000 0.869 64 R HN 0.223 nan 8.270 nan 0.000 0.437 65 V N 1.237 121.012 119.914 -0.231 0.000 2.688 65 V HA -0.202 3.917 4.120 -0.000 0.000 0.256 65 V C 1.711 177.866 176.094 0.102 0.000 1.084 65 V CA 1.626 63.843 62.300 -0.138 0.000 1.103 65 V CB -0.536 31.090 31.823 -0.328 0.000 0.688 65 V HN 0.327 nan 8.190 nan 0.000 0.480 66 F N 0.301 120.245 119.950 -0.010 0.000 2.123 66 F HA 0.082 4.609 4.527 0.000 0.000 0.289 66 F C 1.938 177.817 175.800 0.130 0.000 1.099 66 F CA 1.781 59.860 58.000 0.133 0.000 1.234 66 F CB -0.056 39.093 39.000 0.249 0.000 1.034 66 F HN 0.135 nan 8.300 nan 0.000 0.479 67 L N -0.218 121.375 121.223 0.616 0.000 2.265 67 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 67 L C 2.221 179.187 176.870 0.159 0.000 1.117 67 L CA 0.768 55.858 54.840 0.418 0.000 0.782 67 L CB -0.722 41.527 42.059 0.316 0.000 0.914 67 L HN 0.283 nan 8.230 nan 0.000 0.441 68 F N 0.713 120.648 119.950 -0.025 0.000 2.031 68 F HA -0.244 4.283 4.527 -0.000 0.000 0.295 68 F C 2.173 177.854 175.800 -0.198 0.000 1.133 68 F CA 1.618 59.560 58.000 -0.097 0.000 1.188 68 F CB -0.469 38.458 39.000 -0.121 0.000 0.974 68 F HN -0.149 nan 8.300 nan 0.000 0.473 69 L N -0.499 120.490 121.223 -0.390 0.000 1.978 69 L HA -0.327 4.013 4.340 -0.000 0.000 0.218 69 L C 2.588 178.929 176.870 -0.880 0.000 1.075 69 L CA 2.042 56.384 54.840 -0.829 0.000 0.767 69 L CB -0.899 40.474 42.059 -1.143 0.000 0.890 69 L HN 0.289 nan 8.230 nan 0.000 0.434 70 M N -0.168 119.105 119.600 -0.544 0.000 2.108 70 M HA -0.246 4.234 4.480 -0.000 0.000 0.257 70 M C 1.984 178.212 176.300 -0.120 0.000 1.071 70 M CA 1.993 57.214 55.300 -0.132 0.000 1.093 70 M CB -0.313 32.312 32.600 0.042 0.000 1.345 70 M HN 0.105 nan 8.290 nan 0.000 0.403 71 I N -1.359 119.113 120.570 -0.164 0.000 2.206 71 I HA -0.205 3.965 4.170 -0.000 0.000 0.239 71 I C 2.202 178.208 176.117 -0.185 0.000 1.078 71 I CA 1.287 62.510 61.300 -0.128 0.000 1.367 71 I CB -0.582 37.366 38.000 -0.087 0.000 1.078 71 I HN 0.286 nan 8.210 nan 0.000 0.413 72 V N -0.566 119.153 119.914 -0.325 0.000 2.244 72 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 72 V C 2.315 178.376 176.094 -0.055 0.000 1.042 72 V CA 1.315 63.492 62.300 -0.204 0.000 1.006 72 V CB -1.271 30.330 31.823 -0.369 0.000 0.641 72 V HN 0.304 nan 8.190 nan 0.000 0.446 73 L N 0.348 121.425 121.223 -0.244 0.000 1.976 73 L HA -0.169 4.171 4.340 -0.000 0.000 0.223 73 L C 0.576 177.442 176.870 -0.007 0.000 1.081 73 L CA 2.737 57.472 54.840 -0.175 0.000 0.784 73 L CB -2.577 39.185 42.059 -0.496 0.000 0.896 73 L HN 0.348 nan 8.230 nan 0.000 0.438 74 P HA -0.171 nan 4.420 nan 0.000 0.221 74 P C 2.027 179.359 177.300 0.053 0.000 1.145 74 P CA 1.272 64.413 63.100 0.069 0.000 0.795 74 P CB 0.046 31.791 31.700 0.074 0.000 0.775 75 L N -2.632 118.596 121.223 0.008 0.000 2.005 75 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 75 L C 2.309 179.120 176.870 -0.098 0.000 1.072 75 L CA 1.893 56.685 54.840 -0.080 0.000 0.744 75 L CB -0.796 41.158 42.059 -0.175 0.000 0.895 75 L HN 0.058 nan 8.230 nan 0.000 0.433 76 W N -0.763 120.508 121.300 -0.049 0.000 2.333 76 W HA -0.263 4.397 4.660 -0.000 0.000 0.316 76 W C 2.981 179.547 176.519 0.078 0.000 1.215 76 W CA 1.406 58.746 57.345 -0.008 0.000 1.278 76 W CB -1.241 28.228 29.460 0.015 0.000 1.154 76 W HN 0.308 nan 8.180 nan 0.000 0.486 77 C N 0.927 120.442 119.300 0.359 0.000 2.385 77 C HA -0.190 4.270 4.460 -0.000 0.000 0.275 77 C C 2.855 178.034 174.990 0.314 0.000 1.207 77 C CA 2.160 61.447 59.018 0.449 0.000 1.760 77 C CB -1.478 26.453 27.740 0.318 0.000 2.051 77 C HN 0.453 nan 8.230 nan 0.000 0.467 78 G N 0.131 109.031 108.800 0.168 0.000 2.421 78 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.216 78 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.216 78 G C 1.629 176.560 174.900 0.052 0.000 1.171 78 G CA 1.026 46.186 45.100 0.100 0.000 0.775 78 G HN 0.608 nan 8.290 nan 0.000 0.543 79 L N -0.502 120.696 121.223 -0.041 0.000 2.201 79 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 79 L C 2.498 179.278 176.870 -0.149 0.000 1.105 79 L CA 1.099 55.880 54.840 -0.099 0.000 0.775 79 L CB -0.465 41.392 42.059 -0.336 0.000 0.913 79 L HN 0.384 nan 8.230 nan 0.000 0.440 80 H N 0.163 119.098 119.070 -0.224 0.000 2.270 80 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 80 H C 2.583 177.858 175.328 -0.089 0.000 1.077 80 H CA 1.706 57.643 56.048 -0.186 0.000 1.294 80 H CB 0.199 29.833 29.762 -0.214 0.000 1.371 80 H HN 0.028 nan 8.280 nan 0.000 0.491 81 R N -0.224 120.341 120.500 0.109 0.000 2.113 81 R HA -0.185 4.155 4.340 -0.000 0.000 0.244 81 R C 2.440 178.785 176.300 0.076 0.000 1.142 81 R CA 2.053 58.212 56.100 0.100 0.000 0.953 81 R CB -0.196 30.180 30.300 0.128 0.000 0.860 81 R HN 0.491 nan 8.270 nan 0.000 0.438 82 M N -1.262 118.375 119.600 0.061 0.000 2.117 82 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 82 M C 2.216 178.428 176.300 -0.147 0.000 1.065 82 M CA 1.487 56.834 55.300 0.078 0.000 1.114 82 M CB -0.983 31.777 32.600 0.265 0.000 1.361 82 M HN 0.376 nan 8.290 nan 0.000 0.408 83 H N 0.122 118.837 119.070 -0.592 0.000 2.325 83 H HA -0.202 4.354 4.556 -0.000 0.000 0.296 83 H C 2.119 177.108 175.328 -0.565 0.000 1.053 83 H CA 1.867 57.204 56.048 -1.185 0.000 1.204 83 H CB -0.132 28.973 29.762 -1.094 0.000 1.383 83 H HN 0.345 nan 8.280 nan 0.000 0.532 84 H N 0.133 118.902 119.070 -0.502 0.000 2.325 84 H HA -0.168 4.388 4.556 -0.000 0.000 0.293 84 H C 2.217 177.445 175.328 -0.166 0.000 1.106 84 H CA 1.360 57.200 56.048 -0.346 0.000 1.247 84 H CB -0.686 28.997 29.762 -0.132 0.000 1.359 84 H HN 0.552 nan 8.280 nan 0.000 0.488 85 A N 0.799 123.634 122.820 0.026 0.000 2.272 85 A HA -0.141 4.179 4.320 -0.000 0.000 0.213 85 A C 2.339 179.933 177.584 0.017 0.000 1.183 85 A CA 1.010 53.064 52.037 0.029 0.000 0.719 85 A CB -0.410 18.616 19.000 0.042 0.000 0.771 85 A HN 0.220 nan 8.150 nan 0.000 0.484 86 M N -1.890 117.688 119.600 -0.036 0.000 2.357 86 M HA 0.007 4.487 4.480 -0.000 0.000 0.266 86 M C 2.004 178.337 176.300 0.055 0.000 1.095 86 M CA 1.212 56.508 55.300 -0.006 0.000 1.156 86 M CB -1.157 31.397 32.600 -0.075 0.000 1.365 86 M HN 0.666 nan 8.290 nan 0.000 0.447 87 H N 1.500 120.515 119.070 -0.092 0.000 2.270 87 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 87 H C 1.174 176.496 175.328 -0.010 0.000 1.077 87 H CA 1.685 57.699 56.048 -0.058 0.000 1.294 87 H CB -0.384 29.332 29.762 -0.076 0.000 1.371 87 H HN 0.307 nan 8.280 nan 0.000 0.491 88 D N -0.024 120.433 120.400 0.096 0.000 2.357 88 D HA -0.144 4.496 4.640 -0.000 0.000 0.216 88 D C 1.449 177.773 176.300 0.041 0.000 0.973 88 D CA 0.755 54.752 54.000 -0.005 0.000 0.912 88 D CB 0.127 40.919 40.800 -0.015 0.000 0.900 88 D HN 0.320 nan 8.370 nan 0.000 0.501 89 L N -0.202 121.068 121.223 0.078 0.000 2.766 89 L HA 0.116 4.456 4.340 -0.000 0.000 0.242 89 L C 0.398 177.324 176.870 0.094 0.000 1.136 89 L CA 0.081 54.963 54.840 0.070 0.000 0.933 89 L CB 0.429 42.525 42.059 0.062 0.000 1.241 89 L HN -0.217 nan 8.230 nan 0.000 0.522 90 K N 0.849 121.336 120.400 0.145 0.000 3.150 90 K HA -0.178 4.142 4.320 -0.000 0.000 0.267 90 K C -0.302 176.408 176.600 0.183 0.000 1.028 90 K CA 0.369 56.764 56.287 0.180 0.000 0.753 90 K CB -1.108 31.472 32.500 0.132 0.000 1.288 90 K HN 0.131 nan 8.250 nan 0.000 0.473 91 I N 1.485 122.157 120.570 0.169 0.000 2.336 91 I HA 0.129 4.299 4.170 -0.000 0.000 0.292 91 I C 0.843 177.096 176.117 0.227 0.000 0.991 91 I CA -0.222 61.175 61.300 0.160 0.000 1.227 91 I CB 1.125 39.189 38.000 0.107 0.000 1.366 91 I HN 0.138 nan 8.210 nan 0.000 0.466 92 H N 5.538 124.621 119.070 0.021 0.000 2.705 92 H HA 0.385 4.941 4.556 -0.000 0.000 0.291 92 H C -0.672 174.679 175.328 0.038 0.000 1.085 92 H CA -0.445 55.612 56.048 0.015 0.000 1.357 92 H CB 1.940 31.708 29.762 0.011 0.000 1.419 92 H HN 0.224 nan 8.280 nan 0.000 0.462 93 V N 6.147 126.121 119.914 0.101 0.000 2.656 93 V HA 0.205 4.325 4.120 -0.000 0.000 0.307 93 V C -1.934 174.222 176.094 0.103 0.000 1.051 93 V CA -1.792 60.581 62.300 0.121 0.000 0.893 93 V CB 2.230 34.160 31.823 0.178 0.000 0.999 93 V HN 0.721 nan 8.190 nan 0.000 0.426 94 P HA 0.181 nan 4.420 nan 0.000 0.265 94 P C 0.303 177.680 177.300 0.129 0.000 1.193 94 P CA 0.531 63.685 63.100 0.090 0.000 0.765 94 P CB 0.552 32.293 31.700 0.067 0.000 0.823 95 A N 3.299 126.204 122.820 0.142 0.000 2.642 95 A HA -0.239 4.081 4.320 -0.000 0.000 0.307 95 A C 1.955 179.708 177.584 0.283 0.000 1.512 95 A CA 1.404 53.593 52.037 0.254 0.000 0.861 95 A CB -2.049 17.091 19.000 0.233 0.000 0.991 95 A HN 0.778 nan 8.150 nan 0.000 0.449 96 G N -0.276 108.644 108.800 0.200 0.000 2.783 96 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.225 96 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.225 96 G C 1.419 176.334 174.900 0.026 0.000 1.191 96 G CA 1.571 46.773 45.100 0.169 0.000 0.774 96 G HN 0.773 nan 8.290 nan 0.000 0.632 97 K N -0.745 119.628 120.400 -0.044 0.000 2.160 97 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 97 K C 2.279 178.853 176.600 -0.044 0.000 1.047 97 K CA 1.561 57.786 56.287 -0.104 0.000 0.930 97 K CB -0.220 32.208 32.500 -0.120 0.000 0.720 97 K HN 0.612 nan 8.250 nan 0.000 0.450 98 W N 0.012 121.368 121.300 0.093 0.000 2.418 98 W HA -0.149 4.511 4.660 -0.000 0.000 0.319 98 W C 2.036 178.576 176.519 0.035 0.000 1.183 98 W CA 0.439 57.831 57.345 0.079 0.000 1.327 98 W CB -1.021 28.467 29.460 0.047 0.000 1.163 98 W HN -0.230 nan 8.180 nan 0.000 0.479 99 V N 0.937 120.990 119.914 0.231 0.000 2.238 99 V HA -0.422 3.698 4.120 -0.000 0.000 0.253 99 V C 1.864 177.861 176.094 -0.163 0.000 1.050 99 V CA 2.188 64.507 62.300 0.032 0.000 1.045 99 V CB -1.649 30.220 31.823 0.077 0.000 0.670 99 V HN 0.031 nan 8.190 nan 0.000 0.469 100 F N -0.016 119.767 119.950 -0.279 0.000 1.988 100 F HA -0.151 4.376 4.527 0.000 0.000 0.296 100 F C 2.442 177.871 175.800 -0.618 0.000 1.178 100 F CA 2.086 59.775 58.000 -0.519 0.000 1.174 100 F CB -1.521 36.998 39.000 -0.802 0.000 0.963 100 F HN 0.093 nan 8.300 nan 0.000 0.489 101 Y N 0.234 120.320 120.300 -0.356 0.000 2.403 101 Y HA -0.047 4.503 4.550 0.000 0.000 0.291 101 Y C 2.500 178.209 175.900 -0.319 0.000 1.143 101 Y CA 0.578 58.391 58.100 -0.479 0.000 1.257 101 Y CB -1.592 36.539 38.460 -0.548 0.000 0.984 101 Y HN 0.114 nan 8.280 nan 0.000 0.550 102 G N 0.306 109.081 108.800 -0.042 0.000 2.464 102 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.214 102 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.214 102 G C 1.685 176.524 174.900 -0.101 0.000 1.218 102 G CA 0.928 46.041 45.100 0.022 0.000 0.794 102 G HN 0.396 nan 8.290 nan 0.000 0.542 103 L N 1.081 122.192 121.223 -0.188 0.000 2.051 103 L HA -0.119 4.221 4.340 -0.000 0.000 0.214 103 L C 3.183 179.848 176.870 -0.341 0.000 1.076 103 L CA 2.174 56.864 54.840 -0.250 0.000 0.758 103 L CB -0.282 41.576 42.059 -0.334 0.000 0.890 103 L HN 0.272 nan 8.230 nan 0.000 0.433 104 A N -0.844 121.648 122.820 -0.545 0.000 1.978 104 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 104 A C 2.330 179.474 177.584 -0.734 0.000 1.170 104 A CA 1.792 53.281 52.037 -0.912 0.000 0.636 104 A CB -0.864 17.192 19.000 -1.573 0.000 0.810 104 A HN 0.591 nan 8.150 nan 0.000 0.448 105 A N -0.576 122.066 122.820 -0.296 0.000 2.030 105 A HA 0.202 4.522 4.320 -0.000 0.000 0.215 105 A C 2.004 179.642 177.584 0.091 0.000 1.164 105 A CA 0.756 52.893 52.037 0.165 0.000 0.697 105 A CB -0.397 18.808 19.000 0.342 0.000 0.827 105 A HN 0.442 nan 8.150 nan 0.000 0.457 106 I N 0.150 120.718 120.570 -0.003 0.000 2.069 106 I HA -0.328 3.842 4.170 -0.000 0.000 0.237 106 I C 2.329 178.446 176.117 0.001 0.000 1.053 106 I CA 1.632 62.934 61.300 0.004 0.000 1.311 106 I CB -0.489 37.490 38.000 -0.035 0.000 1.030 106 I HN 0.293 nan 8.210 nan 0.000 0.398 107 L N -0.033 121.155 121.223 -0.059 0.000 2.129 107 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 107 L C 2.527 179.403 176.870 0.009 0.000 1.087 107 L CA 1.562 56.370 54.840 -0.054 0.000 0.757 107 L CB -1.162 40.820 42.059 -0.128 0.000 0.896 107 L HN 0.310 nan 8.230 nan 0.000 0.434 108 T N -0.611 113.979 114.554 0.060 0.000 2.881 108 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 108 T C 1.936 176.765 174.700 0.216 0.000 1.068 108 T CA 1.207 63.414 62.100 0.178 0.000 1.131 108 T CB -0.083 69.014 68.868 0.381 0.000 0.871 108 T HN 0.137 nan 8.240 nan 0.000 0.479 109 V N 0.621 120.628 119.914 0.154 0.000 2.273 109 V HA -0.078 4.042 4.120 -0.000 0.000 0.242 109 V C 2.583 178.744 176.094 0.111 0.000 1.035 109 V CA 0.849 63.229 62.300 0.134 0.000 1.013 109 V CB -1.036 30.843 31.823 0.095 0.000 0.652 109 V HN 0.230 nan 8.190 nan 0.000 0.452 110 V N 0.738 120.698 119.914 0.076 0.000 2.277 110 V HA -0.377 3.743 4.120 -0.000 0.000 0.253 110 V C 2.660 178.802 176.094 0.080 0.000 1.067 110 V CA 3.040 65.374 62.300 0.057 0.000 1.047 110 V CB -1.053 30.788 31.823 0.030 0.000 0.649 110 V HN 0.689 nan 8.190 nan 0.000 0.447 111 T N 0.252 114.872 114.554 0.110 0.000 2.668 111 T HA -0.195 4.155 4.350 -0.000 0.000 0.262 111 T C 1.845 176.684 174.700 0.232 0.000 1.045 111 T CA 1.791 63.983 62.100 0.154 0.000 1.152 111 T CB -0.476 68.466 68.868 0.125 0.000 0.864 111 T HN 0.453 nan 8.240 nan 0.000 0.419 112 L N 0.742 122.176 121.223 0.352 0.000 2.450 112 L HA -0.059 4.281 4.340 -0.000 0.000 0.225 112 L C 1.704 178.582 176.870 0.013 0.000 1.145 112 L CA 1.312 56.228 54.840 0.127 0.000 0.801 112 L CB -0.607 41.485 42.059 0.056 0.000 0.924 112 L HN 0.293 nan 8.230 nan 0.000 0.447 113 I N -0.645 119.956 120.570 0.052 0.000 2.479 113 I HA -0.045 4.125 4.170 -0.000 0.000 0.226 113 I C 2.630 178.756 176.117 0.015 0.000 1.060 113 I CA 0.908 62.220 61.300 0.019 0.000 1.380 113 I CB -1.508 36.508 38.000 0.027 0.000 1.192 113 I HN 0.307 nan 8.210 nan 0.000 0.411 114 G N 1.747 110.566 108.800 0.031 0.000 2.884 114 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.262 114 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.262 114 G C 1.571 176.480 174.900 0.015 0.000 1.107 114 G CA 2.899 48.017 45.100 0.030 0.000 0.739 114 G HN 0.359 nan 8.290 nan 0.000 0.663 115 V N 0.887 120.811 119.914 0.018 0.000 2.250 115 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 115 V C 3.087 179.142 176.094 -0.066 0.000 1.060 115 V CA 2.768 65.054 62.300 -0.024 0.000 1.030 115 V CB -1.603 30.201 31.823 -0.031 0.000 0.643 115 V HN 0.542 nan 8.190 nan 0.000 0.445 116 V N -0.391 119.475 119.914 -0.081 0.000 2.548 116 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 116 V C 2.665 178.737 176.094 -0.037 0.000 1.055 116 V CA 2.104 64.359 62.300 -0.075 0.000 1.065 116 V CB -1.537 30.235 31.823 -0.084 0.000 0.681 116 V HN 0.655 nan 8.190 nan 0.000 0.462 117 T N -1.635 112.905 114.554 -0.022 0.000 3.007 117 T HA 0.107 4.457 4.350 -0.000 0.000 0.270 117 T C 0.572 175.271 174.700 -0.001 0.000 1.107 117 T CA 1.369 63.465 62.100 -0.007 0.000 1.118 117 T CB -0.295 68.573 68.868 0.001 0.000 0.889 117 T HN 0.597 nan 8.240 nan 0.000 0.506 118 I N 0.000 120.568 120.570 -0.004 0.000 2.984 118 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 118 I CA 0.000 61.301 61.300 0.002 0.000 1.566 118 I CB 0.000 38.010 38.000 0.016 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494