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 2wro_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 K N 2.243 122.585 120.400 -0.097 0.000 2.565 2 K HA 0.721 5.041 4.320 0.000 0.000 0.251 2 K C -0.573 175.659 176.600 -0.614 0.000 0.956 2 K CA -0.438 55.708 56.287 -0.235 0.000 0.809 2 K CB 2.273 34.704 32.500 -0.115 0.000 1.267 2 K HN 0.543 nan 8.250 nan 0.000 0.438 3 T N 0.705 114.785 114.554 -0.789 0.000 2.864 3 T HA 0.440 4.790 4.350 0.000 0.000 0.276 3 T C -0.124 173.553 174.700 -1.706 0.000 1.006 3 T CA -0.163 61.229 62.100 -1.180 0.000 0.970 3 T CB 0.341 68.956 68.868 -0.421 0.000 1.420 3 T HN 0.614 nan 8.240 nan 0.000 0.601 4 Y N -1.717 118.570 120.300 -0.022 0.000 2.498 4 Y HA 0.342 4.892 4.550 0.000 0.000 0.278 4 Y C 0.404 176.289 175.900 -0.025 0.000 1.148 4 Y CA -0.766 57.323 58.100 -0.019 0.000 1.126 4 Y CB -0.518 37.933 38.460 -0.015 0.000 1.320 4 Y HN 0.204 nan 8.280 nan 0.000 0.538 5 V N 4.730 124.690 119.914 0.077 0.000 4.870 5 V HA -0.206 3.914 4.120 0.000 0.000 0.435 5 V C -1.915 174.198 176.094 0.031 0.000 0.743 5 V CA 0.334 62.651 62.300 0.027 0.000 1.662 5 V CB -0.209 31.606 31.823 -0.014 0.000 1.945 5 V HN 0.377 nan 8.190 nan 0.000 0.485 6 P HA 0.195 nan 4.420 nan 0.000 0.248 6 P C 0.412 177.722 177.300 0.017 0.000 1.708 6 P CA -0.585 62.531 63.100 0.026 0.000 1.062 6 P CB 0.281 31.997 31.700 0.027 0.000 1.562 7 K N 1.015 121.420 120.400 0.009 0.000 2.463 7 K HA -0.217 4.103 4.320 0.000 0.000 0.248 7 K C 0.695 177.306 176.600 0.018 0.000 1.085 7 K CA 0.842 57.134 56.287 0.008 0.000 1.110 7 K CB -0.357 32.146 32.500 0.006 0.000 0.702 7 K HN 0.294 nan 8.250 nan 0.000 0.420 8 Q N -0.680 119.133 119.800 0.021 0.000 2.282 8 Q HA -0.265 4.075 4.340 0.000 0.000 0.370 8 Q C -0.274 175.751 176.000 0.042 0.000 1.238 8 Q CA 0.306 56.129 55.803 0.033 0.000 1.167 8 Q CB -1.232 27.524 28.738 0.030 0.000 1.416 8 Q HN 0.243 nan 8.270 nan 0.000 0.371 9 V N 0.951 120.893 119.914 0.047 0.000 2.901 9 V HA -0.083 4.037 4.120 0.000 0.000 0.307 9 V C 0.832 176.969 176.094 0.071 0.000 1.084 9 V CA 0.414 62.747 62.300 0.055 0.000 1.184 9 V CB 1.088 32.947 31.823 0.061 0.000 0.941 9 V HN 0.357 nan 8.190 nan 0.000 0.493 10 E N 5.731 125.969 120.200 0.063 0.000 2.345 10 E HA 0.280 4.630 4.350 0.000 0.000 0.259 10 E C -2.234 174.416 176.600 0.084 0.000 1.117 10 E CA -1.776 54.662 56.400 0.064 0.000 0.913 10 E CB 0.493 30.216 29.700 0.038 0.000 1.057 10 E HN 0.475 nan 8.360 nan 0.000 0.432 11 P HA 0.094 nan 4.420 nan 0.000 0.273 11 P C -0.939 176.390 177.300 0.048 0.000 1.319 11 P CA -0.148 62.918 63.100 -0.056 0.000 0.885 11 P CB 0.187 31.622 31.700 -0.441 0.000 1.015 12 R N 4.222 124.788 120.500 0.110 0.000 2.291 12 R HA 0.165 4.505 4.340 0.000 0.000 0.333 12 R C -0.704 175.709 176.300 0.188 0.000 1.082 12 R CA -0.105 56.092 56.100 0.161 0.000 0.948 12 R CB -0.237 30.147 30.300 0.141 0.000 1.009 12 R HN 0.289 nan 8.270 nan 0.000 0.460 13 W N 3.989 125.248 121.300 -0.068 0.000 2.303 13 W HA 0.514 5.174 4.660 0.000 0.000 0.334 13 W C -0.387 176.141 176.519 0.016 0.000 1.197 13 W CA -0.248 57.083 57.345 -0.024 0.000 1.262 13 W CB 1.073 30.482 29.460 -0.084 0.000 1.153 13 W HN 0.194 nan 8.180 nan 0.000 0.596 14 V N 3.498 123.551 119.914 0.232 0.000 3.178 14 V HA 0.460 4.580 4.120 0.000 0.000 0.302 14 V C -1.351 174.801 176.094 0.097 0.000 1.262 14 V CA -1.269 61.111 62.300 0.134 0.000 1.030 14 V CB 2.379 34.253 31.823 0.085 0.000 1.074 14 V HN 0.368 nan 8.190 nan 0.000 0.438 15 L N 4.281 125.532 121.223 0.047 0.000 2.409 15 L HA 0.726 5.066 4.340 0.000 0.000 0.272 15 L C -1.610 175.251 176.870 -0.016 0.000 0.980 15 L CA -0.343 54.492 54.840 -0.009 0.000 0.826 15 L CB 1.424 43.451 42.059 -0.054 0.000 1.268 15 L HN 0.829 nan 8.230 nan 0.000 0.407 16 I N 4.674 125.230 120.570 -0.023 0.000 2.529 16 I HA 0.277 4.447 4.170 0.000 0.000 0.284 16 I C -1.434 174.675 176.117 -0.014 0.000 1.088 16 I CA -0.346 60.945 61.300 -0.016 0.000 1.062 16 I CB 1.821 39.812 38.000 -0.015 0.000 1.218 16 I HN 0.645 nan 8.210 nan 0.000 0.442 17 D N 6.090 126.484 120.400 -0.009 0.000 2.249 17 D HA 0.478 5.118 4.640 0.000 0.000 0.246 17 D C 0.254 176.557 176.300 0.004 0.000 1.114 17 D CA -0.113 53.888 54.000 0.001 0.000 0.854 17 D CB 2.056 42.860 40.800 0.005 0.000 1.132 17 D HN 0.579 nan 8.370 nan 0.000 0.461 18 A N 3.489 126.314 122.820 0.009 0.000 2.535 18 A HA 0.126 4.446 4.320 0.000 0.000 0.273 18 A C 1.329 178.922 177.584 0.015 0.000 1.267 18 A CA 0.154 52.196 52.037 0.009 0.000 0.940 18 A CB -0.461 18.543 19.000 0.008 0.000 1.101 18 A HN 0.680 nan 8.150 nan 0.000 0.521 19 E N -0.632 119.578 120.200 0.018 0.000 2.401 19 E HA -0.123 4.227 4.350 0.000 0.000 0.204 19 E C 1.071 177.681 176.600 0.018 0.000 1.036 19 E CA 1.715 58.127 56.400 0.021 0.000 0.856 19 E CB -0.358 29.355 29.700 0.023 0.000 0.770 19 E HN 0.345 nan 8.360 nan 0.000 0.527 20 G N -0.640 108.168 108.800 0.014 0.000 3.839 20 G HA2 0.125 4.085 3.960 0.000 0.000 0.286 20 G HA3 0.125 4.085 3.960 0.000 0.000 0.286 20 G C -0.197 174.709 174.900 0.010 0.000 1.005 20 G CA -0.556 44.551 45.100 0.012 0.000 0.824 20 G HN -0.007 nan 8.290 nan 0.000 0.489 21 K N 0.827 121.234 120.400 0.011 0.000 2.433 21 K HA 0.482 4.802 4.320 0.000 0.000 0.252 21 K C -0.453 176.154 176.600 0.012 0.000 1.015 21 K CA -0.380 55.912 56.287 0.009 0.000 0.860 21 K CB 1.691 34.194 32.500 0.005 0.000 1.359 21 K HN 0.081 nan 8.250 nan 0.000 0.452 22 T N 0.425 114.984 114.554 0.009 0.000 2.737 22 T HA 0.275 4.625 4.350 0.000 0.000 0.296 22 T C 0.999 175.706 174.700 0.013 0.000 0.922 22 T CA -0.797 61.310 62.100 0.012 0.000 1.079 22 T CB -0.504 68.369 68.868 0.008 0.000 0.892 22 T HN 0.479 nan 8.240 nan 0.000 0.514 23 L N 2.070 123.305 121.223 0.021 0.000 2.514 23 L HA 0.539 4.879 4.340 0.000 0.000 0.280 23 L C 1.137 178.017 176.870 0.018 0.000 1.223 23 L CA 0.407 55.261 54.840 0.024 0.000 0.864 23 L CB -0.448 41.637 42.059 0.043 0.000 1.118 23 L HN 0.982 nan 8.230 nan 0.000 0.494 24 G N 2.641 111.447 108.800 0.011 0.000 3.349 24 G HA2 -0.236 3.724 3.960 0.000 0.000 0.202 24 G HA3 -0.236 3.724 3.960 0.000 0.000 0.202 24 G C 1.060 175.957 174.900 -0.006 0.000 1.588 24 G CA 0.041 45.143 45.100 0.004 0.000 1.198 24 G HN 0.584 nan 8.290 nan 0.000 0.588 25 R N 0.695 121.192 120.500 -0.005 0.000 2.316 25 R HA 0.219 4.559 4.340 0.000 0.000 0.202 25 R C 2.312 178.604 176.300 -0.013 0.000 1.029 25 R CA 1.622 57.716 56.100 -0.010 0.000 1.018 25 R CB -0.336 29.960 30.300 -0.007 0.000 0.888 25 R HN 0.644 nan 8.270 nan 0.000 0.471 26 L N -1.592 119.626 121.223 -0.009 0.000 2.590 26 L HA 0.364 4.704 4.340 0.000 0.000 0.181 26 L C 2.030 178.891 176.870 -0.015 0.000 1.134 26 L CA 1.334 56.168 54.840 -0.011 0.000 0.850 26 L CB -0.993 41.065 42.059 -0.002 0.000 1.172 26 L HN -0.082 nan 8.230 nan 0.000 0.498 27 A N -0.300 122.517 122.820 -0.005 0.000 1.903 27 A HA -0.277 4.043 4.320 0.000 0.000 0.219 27 A C 2.355 179.929 177.584 -0.018 0.000 1.191 27 A CA 2.876 54.912 52.037 -0.003 0.000 0.638 27 A CB -1.646 17.364 19.000 0.017 0.000 0.823 27 A HN 0.655 nan 8.150 nan 0.000 0.451 28 T N -0.600 113.942 114.554 -0.020 0.000 2.531 28 T HA -0.300 4.050 4.350 0.000 0.000 0.261 28 T C 1.929 176.597 174.700 -0.052 0.000 1.141 28 T CA 2.452 64.532 62.100 -0.033 0.000 1.176 28 T CB -0.403 68.446 68.868 -0.032 0.000 0.863 28 T HN 0.618 nan 8.240 nan 0.000 0.424 29 K N 0.329 120.693 120.400 -0.059 0.000 2.020 29 K HA -0.070 4.250 4.320 0.000 0.000 0.212 29 K C 2.314 178.855 176.600 -0.097 0.000 1.050 29 K CA 1.950 58.184 56.287 -0.088 0.000 0.929 29 K CB -0.532 31.919 32.500 -0.082 0.000 0.714 29 K HN 0.471 nan 8.250 nan 0.000 0.443 30 I N 0.931 121.459 120.570 -0.070 0.000 2.367 30 I HA -0.340 3.830 4.170 0.000 0.000 0.256 30 I C 2.328 178.403 176.117 -0.070 0.000 1.132 30 I CA 1.319 62.580 61.300 -0.065 0.000 1.397 30 I CB -0.411 37.564 38.000 -0.042 0.000 1.074 30 I HN 0.250 nan 8.210 nan 0.000 0.435 31 A N 0.122 122.903 122.820 -0.065 0.000 1.973 31 A HA -0.035 4.285 4.320 0.000 0.000 0.210 31 A C 2.307 179.843 177.584 -0.079 0.000 1.200 31 A CA 1.091 53.093 52.037 -0.059 0.000 0.707 31 A CB -0.607 18.370 19.000 -0.038 0.000 0.862 31 A HN 0.356 nan 8.150 nan 0.000 0.461 32 T N 0.596 115.088 114.554 -0.103 0.000 2.708 32 T HA -0.074 4.276 4.350 0.000 0.000 0.266 32 T C 0.824 175.457 174.700 -0.112 0.000 1.037 32 T CA 1.111 63.137 62.100 -0.123 0.000 1.146 32 T CB -0.382 68.408 68.868 -0.131 0.000 0.865 32 T HN 0.160 nan 8.240 nan 0.000 0.435 33 L N 1.502 122.608 121.223 -0.195 0.000 2.939 33 L HA 0.305 4.646 4.340 0.000 0.000 0.239 33 L C 1.088 177.913 176.870 -0.075 0.000 1.325 33 L CA 0.348 55.030 54.840 -0.264 0.000 1.170 33 L CB -0.398 41.424 42.059 -0.395 0.000 1.538 33 L HN 0.138 nan 8.230 nan 0.000 0.452 34 L N 0.166 121.372 121.223 -0.028 0.000 2.815 34 L HA 0.288 4.628 4.340 0.000 0.000 0.241 34 L C 0.679 177.563 176.870 0.024 0.000 1.047 34 L CA 0.601 55.425 54.840 -0.026 0.000 0.939 34 L CB 0.292 42.314 42.059 -0.062 0.000 1.490 34 L HN 0.493 nan 8.230 nan 0.000 0.510 35 R N 0.124 120.652 120.500 0.046 0.000 2.363 35 R HA 0.542 4.882 4.340 0.000 0.000 0.297 35 R C 0.213 176.610 176.300 0.163 0.000 1.208 35 R CA -0.372 55.805 56.100 0.128 0.000 1.121 35 R CB 0.136 30.476 30.300 0.067 0.000 1.124 35 R HN 0.100 nan 8.270 nan 0.000 0.561 36 G N 2.812 111.777 108.800 0.276 0.000 2.641 36 G HA2 -0.225 3.735 3.960 0.000 0.000 0.293 36 G HA3 -0.225 3.735 3.960 0.000 0.000 0.293 36 G C 0.319 175.366 174.900 0.243 0.000 0.541 36 G CA 0.262 45.530 45.100 0.280 0.000 1.196 36 G HN 0.661 nan 8.290 nan 0.000 0.237 37 K N 0.860 121.340 120.400 0.132 0.000 2.521 37 K HA 0.080 4.400 4.320 0.000 0.000 0.213 37 K C 1.717 178.325 176.600 0.013 0.000 1.223 37 K CA 0.201 56.404 56.287 -0.141 0.000 1.013 37 K CB 0.256 32.515 32.500 -0.403 0.000 1.017 37 K HN 0.674 nan 8.250 nan 0.000 0.591 38 H N -0.341 118.698 119.070 -0.052 0.000 2.592 38 H HA 0.234 4.790 4.556 0.000 0.000 0.265 38 H C -0.341 174.990 175.328 0.005 0.000 0.955 38 H CA -0.255 55.775 56.048 -0.031 0.000 1.175 38 H CB -0.131 29.616 29.762 -0.024 0.000 1.433 38 H HN 0.002 nan 8.280 nan 0.000 0.537 39 R N 2.048 122.345 120.500 -0.339 0.000 2.407 39 R HA 0.344 4.684 4.340 0.000 0.000 0.303 39 R C -2.321 173.945 176.300 -0.058 0.000 0.981 39 R CA -1.990 53.978 56.100 -0.220 0.000 0.905 39 R CB 0.772 30.896 30.300 -0.293 0.000 1.099 39 R HN -0.119 nan 8.270 nan 0.000 0.459 40 P HA -0.093 nan 4.420 nan 0.000 0.288 40 P C -0.504 176.797 177.300 0.003 0.000 1.448 40 P CA 0.757 63.851 63.100 -0.010 0.000 0.764 40 P CB 0.143 31.831 31.700 -0.021 0.000 1.472 41 D N -1.533 118.886 120.400 0.032 0.000 2.431 41 D HA -0.055 4.585 4.640 0.000 0.000 0.227 41 D C 0.481 176.839 176.300 0.097 0.000 1.030 41 D CA -0.411 53.617 54.000 0.046 0.000 0.897 41 D CB -0.318 40.502 40.800 0.032 0.000 1.058 41 D HN 0.096 nan 8.370 nan 0.000 0.500 42 W N 1.966 123.242 121.300 -0.040 0.000 2.748 42 W HA -0.157 4.503 4.660 0.000 0.000 0.300 42 W C -1.162 175.358 176.519 0.002 0.000 0.845 42 W CA 1.027 58.362 57.345 -0.015 0.000 1.007 42 W CB 0.312 29.763 29.460 -0.016 0.000 1.065 42 W HN -0.021 nan 8.180 nan 0.000 0.513 43 T N 8.190 122.157 114.554 -0.979 0.000 2.965 43 T HA 0.154 4.504 4.350 0.000 0.000 0.306 43 T C -1.509 172.188 174.700 -1.671 0.000 0.991 43 T CA -0.954 60.540 62.100 -1.010 0.000 1.001 43 T CB 1.759 70.366 68.868 -0.435 0.000 0.984 43 T HN 0.284 nan 8.240 nan 0.000 0.446 44 P HA -0.051 nan 4.420 nan 0.000 0.278 44 P C -0.457 176.644 177.300 -0.331 0.000 1.366 44 P CA 0.390 63.039 63.100 -0.750 0.000 0.750 44 P CB -0.775 30.831 31.700 -0.158 0.000 1.271 45 N N -2.292 116.186 118.700 -0.371 0.000 3.506 45 N HA 0.223 4.963 4.740 0.000 0.000 0.174 45 N C -0.399 175.039 175.510 -0.121 0.000 1.488 45 N CA -0.563 52.395 53.050 -0.153 0.000 0.834 45 N CB 0.351 38.780 38.487 -0.096 0.000 1.677 45 N HN -0.135 nan 8.380 nan 0.000 0.654 46 V N 0.695 120.556 119.914 -0.088 0.000 3.210 46 V HA 0.427 4.547 4.120 0.000 0.000 0.251 46 V C 0.327 176.425 176.094 0.006 0.000 1.795 46 V CA 1.195 63.470 62.300 -0.042 0.000 0.999 46 V CB 0.043 31.829 31.823 -0.061 0.000 0.941 46 V HN 1.089 nan 8.190 nan 0.000 0.358 47 A N 1.160 123.998 122.820 0.031 0.000 3.095 47 A HA -0.229 4.091 4.320 0.000 0.000 0.248 47 A C 1.025 178.669 177.584 0.100 0.000 1.369 47 A CA 1.602 53.683 52.037 0.073 0.000 0.843 47 A CB -2.464 16.550 19.000 0.023 0.000 1.064 47 A HN 1.755 nan 8.150 nan 0.000 0.636 48 M N -0.873 118.786 119.600 0.098 0.000 2.539 48 M HA 0.278 4.758 4.480 0.000 0.000 0.261 48 M C 1.231 177.635 176.300 0.173 0.000 1.069 48 M CA 0.566 55.937 55.300 0.117 0.000 1.081 48 M CB -1.907 30.735 32.600 0.070 0.000 1.412 48 M HN 1.329 nan 8.290 nan 0.000 0.482 49 G N 0.961 109.883 108.800 0.202 0.000 2.559 49 G HA2 0.201 4.161 3.960 0.000 0.000 0.235 49 G HA3 0.201 4.161 3.960 0.000 0.000 0.235 49 G C -0.484 174.542 174.900 0.211 0.000 1.266 49 G CA -0.479 44.748 45.100 0.212 0.000 0.847 49 G HN 0.369 nan 8.290 nan 0.000 0.583 50 D N -0.535 119.994 120.400 0.215 0.000 2.243 50 D HA 0.273 4.913 4.640 0.000 0.000 0.237 50 D C -0.052 176.406 176.300 0.263 0.000 1.364 50 D CA 0.748 54.893 54.000 0.242 0.000 0.927 50 D CB 0.184 41.091 40.800 0.177 0.000 1.216 50 D HN 0.111 nan 8.370 nan 0.000 0.517 51 F N -0.987 118.816 119.950 -0.244 0.000 2.561 51 F HA 0.561 5.088 4.527 0.000 0.000 0.321 51 F C -0.171 175.439 175.800 -0.316 0.000 1.065 51 F CA -1.002 56.742 58.000 -0.427 0.000 0.934 51 F CB 1.632 40.033 39.000 -0.998 0.000 1.215 51 F HN -0.120 nan 8.300 nan 0.000 0.471 52 V N 2.924 122.782 119.914 -0.093 0.000 2.623 52 V HA 0.496 4.616 4.120 0.000 0.000 0.304 52 V C -0.993 175.083 176.094 -0.031 0.000 1.054 52 V CA -0.884 61.387 62.300 -0.048 0.000 0.882 52 V CB 1.977 33.769 31.823 -0.052 0.000 1.002 52 V HN 0.487 nan 8.190 nan 0.000 0.424 53 V N 4.951 124.882 119.914 0.028 0.000 2.427 53 V HA 0.495 4.615 4.120 0.000 0.000 0.286 53 V C -0.127 175.975 176.094 0.013 0.000 1.034 53 V CA -0.618 61.727 62.300 0.074 0.000 0.893 53 V CB 1.792 33.690 31.823 0.126 0.000 0.982 53 V HN 0.614 nan 8.190 nan 0.000 0.452 54 V N 5.630 125.567 119.914 0.039 0.000 2.250 54 V HA 0.298 4.418 4.120 0.000 0.000 0.268 54 V C 0.242 176.371 176.094 0.059 0.000 1.043 54 V CA -0.345 61.969 62.300 0.023 0.000 0.814 54 V CB 1.060 32.894 31.823 0.018 0.000 1.072 54 V HN 0.650 nan 8.190 nan 0.000 0.451 55 V N 3.903 123.824 119.914 0.011 0.000 3.641 55 V HA 0.306 4.426 4.120 0.000 0.000 0.286 55 V C 1.187 177.318 176.094 0.063 0.000 1.027 55 V CA 0.184 62.514 62.300 0.050 0.000 1.032 55 V CB 0.896 32.703 31.823 -0.027 0.000 1.238 55 V HN 1.125 nan 8.190 nan 0.000 0.439 56 N N 0.517 119.264 118.700 0.079 0.000 2.652 56 N HA -0.196 4.544 4.740 0.000 0.000 0.281 56 N C 0.276 175.822 175.510 0.060 0.000 1.084 56 N CA 0.218 53.306 53.050 0.064 0.000 0.775 56 N CB -0.472 38.041 38.487 0.044 0.000 0.923 56 N HN 0.961 nan 8.380 nan 0.000 0.558 57 A N 2.853 125.718 122.820 0.075 0.000 2.847 57 A HA 0.072 4.392 4.320 0.000 0.000 0.194 57 A C 0.931 178.543 177.584 0.048 0.000 1.893 57 A CA 0.977 53.052 52.037 0.062 0.000 0.983 57 A CB -0.320 18.720 19.000 0.068 0.000 1.762 57 A HN 0.888 nan 8.150 nan 0.000 0.802 58 D N -1.719 118.707 120.400 0.044 0.000 3.582 58 D HA -0.342 4.298 4.640 0.000 0.000 0.229 58 D C 0.003 176.323 176.300 0.033 0.000 1.887 58 D CA 1.604 55.625 54.000 0.036 0.000 0.976 58 D CB -0.574 40.245 40.800 0.031 0.000 0.766 58 D HN 0.719 nan 8.370 nan 0.000 0.868 59 K N -2.112 118.305 120.400 0.028 0.000 3.456 59 K HA -0.242 4.078 4.320 0.000 0.000 0.313 59 K C 0.733 177.348 176.600 0.025 0.000 1.252 59 K CA 1.480 57.782 56.287 0.024 0.000 0.991 59 K CB -2.206 30.308 32.500 0.023 0.000 1.259 59 K HN 0.624 nan 8.250 nan 0.000 0.420 60 I N 2.607 123.194 120.570 0.029 0.000 2.880 60 I HA -0.145 4.025 4.170 0.000 0.000 0.296 60 I C 1.339 177.473 176.117 0.028 0.000 1.220 60 I CA 0.320 61.638 61.300 0.030 0.000 1.435 60 I CB 0.200 38.223 38.000 0.038 0.000 1.339 60 I HN -0.018 nan 8.210 nan 0.000 0.583 61 R N 4.335 124.849 120.500 0.023 0.000 2.560 61 R HA 0.596 4.936 4.340 0.000 0.000 0.270 61 R C -0.683 175.631 176.300 0.023 0.000 1.074 61 R CA -0.561 55.551 56.100 0.020 0.000 1.140 61 R CB 1.436 31.745 30.300 0.015 0.000 1.073 61 R HN 0.471 nan 8.270 nan 0.000 0.527 62 V N 1.434 121.360 119.914 0.019 0.000 2.789 62 V HA 0.151 4.271 4.120 0.000 0.000 0.300 62 V C 0.628 176.729 176.094 0.012 0.000 1.184 62 V CA -0.366 61.946 62.300 0.019 0.000 0.930 62 V CB 1.978 33.816 31.823 0.025 0.000 1.041 62 V HN 0.972 nan 8.190 nan 0.000 0.430 63 T N 4.589 119.148 114.554 0.008 0.000 5.018 63 T HA 0.010 4.360 4.350 0.000 0.000 0.169 63 T C 1.222 175.924 174.700 0.004 0.000 1.281 63 T CA 1.131 63.233 62.100 0.005 0.000 1.255 63 T CB -0.765 68.103 68.868 0.001 0.000 0.839 63 T HN 1.348 nan 8.240 nan 0.000 0.289 64 G N 0.943 109.744 108.800 0.002 0.000 2.467 64 G HA2 0.189 4.149 3.960 0.000 0.000 0.243 64 G HA3 0.189 4.149 3.960 0.000 0.000 0.243 64 G C -0.526 174.376 174.900 0.003 0.000 1.521 64 G CA -0.655 44.446 45.100 0.002 0.000 1.055 64 G HN 0.629 nan 8.290 nan 0.000 0.553 65 K N 0.865 121.266 120.400 0.002 0.000 2.237 65 K HA 0.193 4.513 4.320 0.000 0.000 0.283 65 K C -0.368 176.234 176.600 0.003 0.000 1.080 65 K CA 0.382 56.671 56.287 0.003 0.000 0.965 65 K CB 0.495 32.996 32.500 0.002 0.000 1.098 65 K HN 0.282 nan 8.250 nan 0.000 0.434 66 K N 3.102 123.507 120.400 0.008 0.000 2.972 66 K HA 0.196 4.516 4.320 0.000 0.000 0.209 66 K C -0.645 175.967 176.600 0.021 0.000 1.128 66 K CA -0.151 56.143 56.287 0.011 0.000 1.024 66 K CB 0.512 33.018 32.500 0.011 0.000 0.754 66 K HN 0.378 nan 8.250 nan 0.000 0.454 67 L N 1.472 122.706 121.223 0.018 0.000 2.426 67 L HA 0.291 4.631 4.340 0.000 0.000 0.255 67 L C 0.059 176.941 176.870 0.020 0.000 1.080 67 L CA -0.098 54.756 54.840 0.022 0.000 0.960 67 L CB 0.131 42.200 42.059 0.017 0.000 1.326 67 L HN 0.357 nan 8.230 nan 0.000 0.441 68 E N -0.621 119.595 120.200 0.026 0.000 4.233 68 E HA -0.185 4.165 4.350 0.000 0.000 0.400 68 E C 0.460 177.069 176.600 0.015 0.000 0.563 68 E CA 0.539 56.953 56.400 0.023 0.000 1.422 68 E CB -0.569 29.142 29.700 0.017 0.000 1.876 68 E HN 0.647 nan 8.360 nan 0.000 0.364 69 Q N 0.838 120.644 119.800 0.010 0.000 2.228 69 Q HA 0.196 4.536 4.340 0.000 0.000 0.211 69 Q C 0.050 176.046 176.000 -0.007 0.000 0.890 69 Q CA 0.511 56.314 55.803 0.001 0.000 0.953 69 Q CB 0.520 29.257 28.738 -0.001 0.000 1.053 69 Q HN 0.226 nan 8.270 nan 0.000 0.471 70 K N 0.384 120.782 120.400 -0.003 0.000 2.557 70 K HA 0.524 4.844 4.320 0.000 0.000 0.261 70 K C -1.749 174.848 176.600 -0.005 0.000 0.932 70 K CA -0.402 55.871 56.287 -0.024 0.000 0.829 70 K CB 1.545 34.031 32.500 -0.024 0.000 1.358 70 K HN -0.020 nan 8.250 nan 0.000 0.430 71 I N 2.439 122.980 120.570 -0.048 0.000 3.006 71 I HA 0.348 4.518 4.170 0.000 0.000 0.306 71 I C -1.233 174.830 176.117 -0.090 0.000 1.250 71 I CA -1.134 60.170 61.300 0.006 0.000 0.996 71 I CB 1.867 39.878 38.000 0.018 0.000 1.261 71 I HN 0.539 nan 8.210 nan 0.000 0.442 72 Y N 1.256 121.529 120.300 -0.044 0.000 2.352 72 Y HA 0.376 4.926 4.550 0.000 0.000 0.326 72 Y C 0.449 176.315 175.900 -0.056 0.000 1.166 72 Y CA -0.275 57.775 58.100 -0.082 0.000 1.182 72 Y CB 1.765 40.170 38.460 -0.092 0.000 1.216 72 Y HN 0.323 nan 8.280 nan 0.000 0.474 73 T N 4.258 118.833 114.554 0.035 0.000 2.929 73 T HA 0.306 4.656 4.350 0.000 0.000 0.331 73 T C -0.174 174.578 174.700 0.087 0.000 1.120 73 T CA -0.673 61.452 62.100 0.040 0.000 0.973 73 T CB -0.235 68.624 68.868 -0.016 0.000 1.036 73 T HN 0.385 nan 8.240 nan 0.000 0.502 74 R N 3.118 123.686 120.500 0.113 0.000 2.278 74 R HA 0.302 4.642 4.340 0.000 0.000 0.322 74 R C -1.323 175.070 176.300 0.156 0.000 1.058 74 R CA -0.694 55.477 56.100 0.119 0.000 0.991 74 R CB 0.337 30.688 30.300 0.085 0.000 1.140 74 R HN 0.564 nan 8.270 nan 0.000 0.518 75 Y N 2.620 122.939 120.300 0.032 0.000 2.326 75 Y HA 0.276 4.826 4.550 0.000 0.000 0.337 75 Y C -0.229 175.703 175.900 0.053 0.000 1.023 75 Y CA -0.082 58.040 58.100 0.037 0.000 1.143 75 Y CB 1.398 39.874 38.460 0.026 0.000 1.183 75 Y HN 0.453 nan 8.280 nan 0.000 0.485 76 S N 2.966 118.401 115.700 -0.442 0.000 2.672 76 S HA 0.403 4.873 4.470 0.000 0.000 0.276 76 S C 1.248 175.425 174.600 -0.706 0.000 1.207 76 S CA -0.156 57.838 58.200 -0.343 0.000 1.002 76 S CB 0.878 64.014 63.200 -0.107 0.000 0.998 76 S HN 1.066 nan 8.310 nan 0.000 0.542 77 G N 1.126 109.760 108.800 -0.277 0.000 2.708 77 G HA2 0.091 4.051 3.960 0.000 0.000 0.210 77 G HA3 0.091 4.051 3.960 0.000 0.000 0.210 77 G C -0.144 174.523 174.900 -0.389 0.000 1.141 77 G CA 0.552 45.443 45.100 -0.349 0.000 0.788 77 G HN 0.605 nan 8.290 nan 0.000 0.531 78 Y N -0.040 120.086 120.300 -0.289 0.000 2.392 78 Y HA 0.439 4.989 4.550 0.000 0.000 0.323 78 Y C -1.972 173.876 175.900 -0.086 0.000 1.291 78 Y CA -2.817 55.197 58.100 -0.143 0.000 1.345 78 Y CB 0.477 38.872 38.460 -0.109 0.000 1.320 78 Y HN -0.157 nan 8.280 nan 0.000 0.518 79 P HA 0.181 nan 4.420 nan 0.000 0.276 79 P C 0.450 177.821 177.300 0.118 0.000 1.264 79 P CA 0.790 63.961 63.100 0.118 0.000 0.769 79 P CB 0.461 32.214 31.700 0.089 0.000 0.840 80 G N 3.236 112.123 108.800 0.144 0.000 2.175 80 G HA2 -0.274 3.686 3.960 0.000 0.000 0.265 80 G HA3 -0.274 3.686 3.960 0.000 0.000 0.265 80 G C 1.011 175.973 174.900 0.103 0.000 0.979 80 G CA 0.158 45.331 45.100 0.120 0.000 0.663 80 G HN 0.770 nan 8.290 nan 0.000 0.533 81 G N -0.519 108.332 108.800 0.085 0.000 3.234 81 G HA2 0.400 4.360 3.960 0.000 0.000 0.221 81 G HA3 0.400 4.360 3.960 0.000 0.000 0.221 81 G C 0.472 175.382 174.900 0.018 0.000 1.229 81 G CA 0.523 45.631 45.100 0.014 0.000 0.909 81 G HN 1.107 nan 8.290 nan 0.000 0.510 82 L N 0.278 121.598 121.223 0.161 0.000 2.255 82 L HA 0.554 4.894 4.340 0.000 0.000 0.289 82 L C 0.146 177.098 176.870 0.136 0.000 1.046 82 L CA -1.075 53.919 54.840 0.257 0.000 0.816 82 L CB 0.768 43.090 42.059 0.439 0.000 1.197 82 L HN -0.078 nan 8.230 nan 0.000 0.427 83 K N 4.172 124.633 120.400 0.101 0.000 2.148 83 K HA 0.494 4.814 4.320 0.000 0.000 0.239 83 K C -0.837 175.807 176.600 0.073 0.000 1.018 83 K CA -0.782 55.548 56.287 0.071 0.000 0.923 83 K CB 0.925 33.456 32.500 0.052 0.000 1.117 83 K HN 0.652 nan 8.250 nan 0.000 0.477 84 K N 2.258 122.694 120.400 0.061 0.000 2.463 84 K HA 0.408 4.728 4.320 0.000 0.000 0.255 84 K C -1.105 175.536 176.600 0.067 0.000 0.942 84 K CA -0.426 55.898 56.287 0.062 0.000 0.814 84 K CB 1.324 33.850 32.500 0.044 0.000 1.122 84 K HN 0.443 nan 8.250 nan 0.000 0.425 85 I N 5.104 125.732 120.570 0.097 0.000 2.521 85 I HA 0.239 4.409 4.170 0.000 0.000 0.277 85 I C -2.094 174.105 176.117 0.137 0.000 1.054 85 I CA -2.194 59.163 61.300 0.095 0.000 1.117 85 I CB 1.380 39.429 38.000 0.081 0.000 1.217 85 I HN 0.349 nan 8.210 nan 0.000 0.469 86 P HA -0.067 nan 4.420 nan 0.000 0.273 86 P C 0.895 178.278 177.300 0.139 0.000 1.258 86 P CA -0.294 62.868 63.100 0.102 0.000 0.802 86 P CB 1.489 33.224 31.700 0.057 0.000 1.040 87 L N 0.869 122.169 121.223 0.128 0.000 1.932 87 L HA -0.190 4.150 4.340 0.000 0.000 0.217 87 L C 2.391 179.312 176.870 0.086 0.000 1.077 87 L CA 2.242 57.167 54.840 0.140 0.000 0.765 87 L CB -1.712 40.407 42.059 0.099 0.000 0.888 87 L HN 0.442 nan 8.230 nan 0.000 0.433 88 E N -0.419 119.814 120.200 0.055 0.000 2.200 88 E HA -0.301 4.049 4.350 0.000 0.000 0.211 88 E C 1.960 178.572 176.600 0.020 0.000 1.048 88 E CA 1.686 58.105 56.400 0.032 0.000 0.851 88 E CB -0.060 29.653 29.700 0.023 0.000 0.747 88 E HN 0.450 nan 8.360 nan 0.000 0.462 89 K N 0.414 120.826 120.400 0.021 0.000 1.965 89 K HA -0.100 4.220 4.320 0.000 0.000 0.214 89 K C 2.075 178.662 176.600 -0.023 0.000 1.046 89 K CA 1.082 57.368 56.287 -0.002 0.000 0.944 89 K CB -0.643 31.862 32.500 0.009 0.000 0.726 89 K HN 0.186 nan 8.250 nan 0.000 0.441 90 M N 0.776 120.364 119.600 -0.020 0.000 2.195 90 M HA -0.195 4.285 4.480 0.000 0.000 0.254 90 M C 2.125 178.406 176.300 -0.032 0.000 1.083 90 M CA 1.415 56.679 55.300 -0.060 0.000 1.069 90 M CB -0.793 31.715 32.600 -0.152 0.000 1.364 90 M HN 0.119 nan 8.290 nan 0.000 0.403 91 L N -1.475 119.744 121.223 -0.008 0.000 2.418 91 L HA -0.009 4.332 4.340 0.000 0.000 0.218 91 L C 1.921 178.779 176.870 -0.019 0.000 1.125 91 L CA 0.348 55.188 54.840 -0.000 0.000 0.835 91 L CB -0.373 41.697 42.059 0.018 0.000 0.953 91 L HN 0.196 nan 8.230 nan 0.000 0.454 92 A N -1.420 121.377 122.820 -0.039 0.000 2.503 92 A HA 0.254 4.574 4.320 0.000 0.000 0.263 92 A C 0.557 178.076 177.584 -0.107 0.000 1.258 92 A CA 0.124 52.129 52.037 -0.053 0.000 0.936 92 A CB 0.352 19.329 19.000 -0.038 0.000 1.070 92 A HN 0.159 nan 8.150 nan 0.000 0.522 93 T N -0.192 114.269 114.554 -0.156 0.000 3.483 93 T HA 0.412 4.762 4.350 0.000 0.000 0.329 93 T C -0.824 173.659 174.700 -0.362 0.000 1.014 93 T CA -0.363 61.516 62.100 -0.369 0.000 1.056 93 T CB -0.070 68.559 68.868 -0.398 0.000 1.090 93 T HN 0.490 nan 8.240 nan 0.000 0.460 94 H N 3.057 122.104 119.070 -0.039 0.000 2.672 94 H HA -0.078 4.478 4.556 0.000 0.000 0.325 94 H C -2.263 173.035 175.328 -0.049 0.000 1.158 94 H CA 0.790 56.809 56.048 -0.048 0.000 1.134 94 H CB -1.382 28.340 29.762 -0.066 0.000 1.553 94 H HN 0.581 nan 8.280 nan 0.000 0.419 95 P HA -0.091 nan 4.420 nan 0.000 0.269 95 P C 1.057 178.377 177.300 0.033 0.000 1.376 95 P CA 1.091 64.203 63.100 0.020 0.000 0.775 95 P CB 0.334 32.040 31.700 0.010 0.000 1.345 96 E N -0.269 119.953 120.200 0.037 0.000 2.441 96 E HA 0.028 4.379 4.350 0.000 0.000 0.212 96 E C 1.750 178.373 176.600 0.038 0.000 0.840 96 E CA 0.064 56.482 56.400 0.029 0.000 1.143 96 E CB -0.542 29.158 29.700 -0.001 0.000 1.153 96 E HN 0.103 nan 8.360 nan 0.000 0.539 97 R N 1.218 121.737 120.500 0.032 0.000 2.127 97 R HA -0.031 4.309 4.340 0.000 0.000 0.238 97 R C 2.390 178.765 176.300 0.126 0.000 1.134 97 R CA 1.431 57.558 56.100 0.044 0.000 0.975 97 R CB -0.541 29.756 30.300 -0.006 0.000 0.865 97 R HN -0.005 nan 8.270 nan 0.000 0.447 98 V N 1.343 121.306 119.914 0.081 0.000 2.380 98 V HA -0.273 3.847 4.120 0.000 0.000 0.251 98 V C 2.201 178.418 176.094 0.205 0.000 1.063 98 V CA 1.612 64.021 62.300 0.183 0.000 1.055 98 V CB -0.478 31.420 31.823 0.125 0.000 0.657 98 V HN 0.338 nan 8.190 nan 0.000 0.455 99 L N -0.040 121.262 121.223 0.131 0.000 2.084 99 L HA -0.036 4.304 4.340 0.000 0.000 0.202 99 L C 2.571 179.519 176.870 0.129 0.000 1.074 99 L CA 1.831 56.735 54.840 0.108 0.000 0.757 99 L CB -1.083 41.013 42.059 0.061 0.000 0.918 99 L HN 0.422 nan 8.230 nan 0.000 0.444 100 E N -0.972 119.301 120.200 0.122 0.000 2.147 100 E HA -0.278 4.072 4.350 0.000 0.000 0.199 100 E C 1.994 178.711 176.600 0.195 0.000 1.005 100 E CA 1.331 57.843 56.400 0.186 0.000 0.810 100 E CB -0.132 29.669 29.700 0.168 0.000 0.736 100 E HN 0.592 nan 8.360 nan 0.000 0.460 101 H N 0.064 119.249 119.070 0.191 0.000 2.317 101 H HA 0.083 4.639 4.556 0.000 0.000 0.304 101 H C 2.259 177.664 175.328 0.129 0.000 1.067 101 H CA 1.230 57.377 56.048 0.165 0.000 1.352 101 H CB -0.337 29.601 29.762 0.293 0.000 1.398 101 H HN 0.179 nan 8.280 nan 0.000 0.510 102 A N 0.697 123.677 122.820 0.267 0.000 2.104 102 A HA -0.163 4.157 4.320 0.000 0.000 0.223 102 A C 2.649 180.302 177.584 0.115 0.000 1.164 102 A CA 1.935 54.062 52.037 0.150 0.000 0.659 102 A CB -0.727 18.347 19.000 0.124 0.000 0.808 102 A HN 0.212 nan 8.150 nan 0.000 0.465 103 V N -0.484 119.514 119.914 0.140 0.000 2.423 103 V HA -0.120 4.000 4.120 0.000 0.000 0.233 103 V C 2.310 178.496 176.094 0.152 0.000 1.067 103 V CA 1.548 63.924 62.300 0.126 0.000 1.073 103 V CB -0.646 31.254 31.823 0.129 0.000 0.715 103 V HN 0.683 nan 8.190 nan 0.000 0.485 104 K N 0.952 121.483 120.400 0.218 0.000 2.184 104 K HA -0.250 4.070 4.320 0.000 0.000 0.210 104 K C 1.463 178.096 176.600 0.055 0.000 1.048 104 K CA 2.096 58.438 56.287 0.092 0.000 0.931 104 K CB -0.709 31.662 32.500 -0.215 0.000 0.718 104 K HN 0.542 nan 8.250 nan 0.000 0.465 105 G N 0.178 109.029 108.800 0.085 0.000 3.375 105 G HA2 0.120 4.080 3.960 0.000 0.000 0.247 105 G HA3 0.120 4.080 3.960 0.000 0.000 0.247 105 G C 0.581 175.504 174.900 0.039 0.000 1.343 105 G CA -0.208 44.929 45.100 0.061 0.000 1.368 105 G HN 0.349 nan 8.290 nan 0.000 0.549 106 M N -0.628 118.995 119.600 0.038 0.000 2.309 106 M HA 0.253 4.733 4.480 0.000 0.000 0.438 106 M C 0.000 176.308 176.300 0.012 0.000 1.004 106 M CA 0.075 55.386 55.300 0.019 0.000 1.024 106 M CB 0.658 33.267 32.600 0.015 0.000 2.095 106 M HN 0.023 nan 8.290 nan 0.000 0.701 107 L N 0.878 122.118 121.223 0.029 0.000 2.544 107 L HA 0.539 4.879 4.340 0.000 0.000 0.256 107 L C -1.472 175.412 176.870 0.023 0.000 1.097 107 L CA -1.784 53.073 54.840 0.028 0.000 0.812 107 L CB -0.139 41.956 42.059 0.060 0.000 1.440 107 L HN -0.053 nan 8.230 nan 0.000 0.496 108 P HA 0.089 nan 4.420 nan 0.000 0.335 108 P C -0.588 176.727 177.300 0.025 0.000 1.379 108 P CA 0.262 63.381 63.100 0.033 0.000 0.794 108 P CB 0.587 32.320 31.700 0.056 0.000 1.849 109 K N -1.982 118.432 120.400 0.024 0.000 2.554 109 K HA 0.339 4.659 4.320 0.000 0.000 0.211 109 K C 1.034 177.640 176.600 0.011 0.000 1.226 109 K CA -0.116 56.178 56.287 0.012 0.000 1.025 109 K CB 0.752 33.256 32.500 0.007 0.000 1.021 109 K HN 0.406 nan 8.250 nan 0.000 0.600 110 G N 1.291 110.104 108.800 0.022 0.000 2.531 110 G HA2 0.179 4.139 3.960 0.000 0.000 0.281 110 G HA3 0.179 4.139 3.960 0.000 0.000 0.281 110 G C -1.976 172.936 174.900 0.020 0.000 1.382 110 G CA -1.210 43.902 45.100 0.020 0.000 1.045 110 G HN -0.237 nan 8.290 nan 0.000 0.533 111 P HA -0.043 nan 4.420 nan 0.000 0.226 111 P C 1.671 178.986 177.300 0.025 0.000 1.146 111 P CA 0.288 63.399 63.100 0.018 0.000 0.773 111 P CB 0.195 31.904 31.700 0.015 0.000 0.772 112 L N -0.666 120.578 121.223 0.034 0.000 2.145 112 L HA 0.234 4.574 4.340 0.000 0.000 0.201 112 L C 2.284 179.185 176.870 0.053 0.000 1.075 112 L CA 1.932 56.799 54.840 0.045 0.000 0.773 112 L CB -1.598 40.499 42.059 0.064 0.000 0.936 112 L HN -0.073 nan 8.230 nan 0.000 0.451 113 G N -0.778 108.055 108.800 0.054 0.000 2.448 113 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 113 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 113 G C 1.805 176.749 174.900 0.074 0.000 1.127 113 G CA 0.734 45.869 45.100 0.059 0.000 0.766 113 G HN 0.313 nan 8.290 nan 0.000 0.552 114 R N -0.194 120.337 120.500 0.051 0.000 2.056 114 R HA 0.086 4.426 4.340 0.000 0.000 0.227 114 R C 2.665 179.027 176.300 0.102 0.000 1.149 114 R CA 1.018 57.151 56.100 0.056 0.000 0.937 114 R CB -0.349 29.962 30.300 0.019 0.000 0.835 114 R HN 0.263 nan 8.270 nan 0.000 0.430 115 R N 0.800 121.331 120.500 0.051 0.000 2.112 115 R HA -0.199 4.141 4.340 0.000 0.000 0.242 115 R C 2.312 178.603 176.300 -0.015 0.000 1.137 115 R CA 1.897 58.007 56.100 0.017 0.000 0.944 115 R CB -0.587 29.715 30.300 0.004 0.000 0.857 115 R HN 0.238 nan 8.270 nan 0.000 0.435 116 L N 0.094 121.319 121.223 0.002 0.000 2.013 116 L HA -0.240 4.101 4.340 0.000 0.000 0.212 116 L C 2.445 179.282 176.870 -0.055 0.000 1.073 116 L CA 1.703 56.521 54.840 -0.037 0.000 0.753 116 L CB -0.626 41.444 42.059 0.018 0.000 0.890 116 L HN 0.263 nan 8.230 nan 0.000 0.432 117 F N 1.236 121.131 119.950 -0.092 0.000 2.011 117 F HA -0.334 4.193 4.527 0.000 0.000 0.296 117 F C 2.509 178.234 175.800 -0.125 0.000 1.144 117 F CA 1.993 59.934 58.000 -0.097 0.000 1.185 117 F CB -0.416 38.535 39.000 -0.082 0.000 0.961 117 F HN -0.125 nan 8.300 nan 0.000 0.485 118 K N -0.145 120.203 120.400 -0.086 0.000 2.184 118 K HA -0.245 4.075 4.320 0.000 0.000 0.210 118 K C 1.386 177.767 176.600 -0.364 0.000 1.048 118 K CA 1.701 57.866 56.287 -0.204 0.000 0.931 118 K CB -0.542 31.943 32.500 -0.026 0.000 0.718 118 K HN 0.247 nan 8.250 nan 0.000 0.465 119 R N 1.236 121.504 120.500 -0.386 0.000 4.160 119 R HA 0.049 4.389 4.340 0.000 0.000 0.216 119 R C -0.146 175.868 176.300 -0.477 0.000 2.009 119 R CA 0.359 56.125 56.100 -0.556 0.000 1.664 119 R CB -0.513 29.387 30.300 -0.667 0.000 1.216 119 R HN 0.141 nan 8.270 nan 0.000 0.648 120 L N 0.952 121.897 121.223 -0.464 0.000 2.617 120 L HA 0.361 4.701 4.340 0.000 0.000 0.259 120 L C -1.518 175.137 176.870 -0.358 0.000 0.995 120 L CA -0.594 54.004 54.840 -0.404 0.000 0.899 120 L CB 1.516 43.280 42.059 -0.491 0.000 1.181 120 L HN -0.097 nan 8.230 nan 0.000 0.437 121 K N 3.112 123.405 120.400 -0.178 0.000 2.240 121 K HA 0.727 5.047 4.320 0.000 0.000 0.271 121 K C -0.793 175.813 176.600 0.009 0.000 1.018 121 K CA -0.252 55.977 56.287 -0.096 0.000 0.874 121 K CB 2.082 34.588 32.500 0.010 0.000 1.098 121 K HN 0.340 nan 8.250 nan 0.000 0.458 122 V N 4.361 124.240 119.914 -0.059 0.000 2.577 122 V HA 0.450 4.570 4.120 0.000 0.000 0.303 122 V C -1.165 174.926 176.094 -0.004 0.000 1.042 122 V CA -0.968 61.353 62.300 0.036 0.000 0.872 122 V CB 0.988 32.799 31.823 -0.019 0.000 0.998 122 V HN 0.577 nan 8.190 nan 0.000 0.423 123 Y N 1.375 121.687 120.300 0.021 0.000 2.587 123 Y HA 0.699 5.249 4.550 0.000 0.000 0.337 123 Y C 0.654 176.578 175.900 0.041 0.000 1.065 123 Y CA -0.923 57.200 58.100 0.037 0.000 1.126 123 Y CB 2.052 40.557 38.460 0.075 0.000 1.279 123 Y HN 0.619 nan 8.280 nan 0.000 0.489 124 A N 1.313 124.256 122.820 0.204 0.000 3.202 124 A HA 0.469 4.789 4.320 0.000 0.000 0.258 124 A C 0.898 178.562 177.584 0.134 0.000 1.572 124 A CA 0.350 52.463 52.037 0.127 0.000 1.241 124 A CB -1.388 17.663 19.000 0.084 0.000 1.127 124 A HN 0.913 nan 8.150 nan 0.000 0.648 125 G N 1.271 110.163 108.800 0.153 0.000 2.711 125 G HA2 0.342 4.302 3.960 0.000 0.000 0.186 125 G HA3 0.342 4.302 3.960 0.000 0.000 0.186 125 G C -1.571 173.377 174.900 0.080 0.000 1.635 125 G CA -0.490 44.681 45.100 0.118 0.000 1.065 125 G HN 0.449 nan 8.290 nan 0.000 0.545 126 P HA 0.131 nan 4.420 nan 0.000 0.273 126 P C -1.085 176.268 177.300 0.089 0.000 1.258 126 P CA 0.540 63.689 63.100 0.080 0.000 0.802 126 P CB 0.121 31.858 31.700 0.062 0.000 1.040 127 D N -2.130 118.346 120.400 0.127 0.000 4.150 127 D HA -0.089 4.551 4.640 0.000 0.000 0.231 127 D C -0.384 175.930 176.300 0.024 0.000 1.129 127 D CA 0.472 54.520 54.000 0.080 0.000 1.005 127 D CB -1.998 38.815 40.800 0.020 0.000 0.691 127 D HN 0.563 nan 8.370 nan 0.000 0.320 128 H N 0.366 119.346 119.070 -0.150 0.000 2.685 128 H HA 0.474 5.030 4.556 0.000 0.000 0.286 128 H C -2.684 172.508 175.328 -0.227 0.000 1.102 128 H CA -2.534 53.287 56.048 -0.378 0.000 1.254 128 H CB 0.443 30.159 29.762 -0.078 0.000 1.397 128 H HN 0.042 nan 8.280 nan 0.000 0.473 129 P HA 0.040 nan 4.420 nan 0.000 0.263 129 P C -0.298 177.025 177.300 0.039 0.000 1.345 129 P CA 0.595 63.576 63.100 -0.198 0.000 1.119 129 P CB -0.470 31.165 31.700 -0.109 0.000 1.363 130 H N 1.251 120.187 119.070 -0.223 0.000 6.294 130 H HA 0.070 4.626 4.556 0.000 0.000 0.889 130 H C -1.344 173.932 175.328 -0.086 0.000 1.973 130 H CA -0.513 55.503 56.048 -0.053 0.000 1.397 130 H CB -1.413 28.434 29.762 0.142 0.000 4.688 130 H HN 0.203 nan 8.280 nan 0.000 0.696 131 Q N 1.985 121.600 119.800 -0.307 0.000 2.307 131 Q HA 0.679 5.019 4.340 0.000 0.000 0.261 131 Q C 0.152 175.908 176.000 -0.407 0.000 1.051 131 Q CA 0.669 56.253 55.803 -0.365 0.000 0.911 131 Q CB 0.741 29.315 28.738 -0.274 0.000 1.227 131 Q HN 0.625 nan 8.270 nan 0.000 0.418 132 A N 3.776 126.205 122.820 -0.651 0.000 2.600 132 A HA 0.383 4.703 4.320 0.000 0.000 0.252 132 A C 0.061 177.162 177.584 -0.805 0.000 1.200 132 A CA 0.460 51.981 52.037 -0.860 0.000 0.981 132 A CB 0.327 18.427 19.000 -1.500 0.000 1.207 132 A HN 0.755 nan 8.150 nan 0.000 0.577 133 Q N -1.747 117.739 119.800 -0.523 0.000 2.934 133 Q HA 0.072 4.412 4.340 0.000 0.000 0.321 133 Q C -1.681 174.296 176.000 -0.039 0.000 0.834 133 Q CA 0.127 55.781 55.803 -0.249 0.000 0.948 133 Q CB -0.019 28.575 28.738 -0.240 0.000 1.367 133 Q HN 0.812 nan 8.270 nan 0.000 0.540 134 R N -1.437 119.086 120.500 0.038 0.000 2.502 134 R HA 0.265 4.605 4.340 0.000 0.000 0.178 134 R C -2.887 173.450 176.300 0.062 0.000 1.235 134 R CA -0.794 55.361 56.100 0.091 0.000 1.159 134 R CB -0.211 30.143 30.300 0.089 0.000 1.385 134 R HN 0.188 nan 8.270 nan 0.000 0.767 135 P HA -0.075 nan 4.420 nan 0.000 0.245 135 P C -0.403 176.925 177.300 0.048 0.000 1.670 135 P CA 0.192 63.323 63.100 0.052 0.000 1.146 135 P CB 0.224 31.961 31.700 0.061 0.000 1.954 136 E N 2.828 123.048 120.200 0.033 0.000 2.900 136 E HA -0.154 4.196 4.350 0.000 0.000 0.259 136 E C 0.180 176.792 176.600 0.020 0.000 0.918 136 E CA 0.873 57.285 56.400 0.021 0.000 0.960 136 E CB 0.480 30.187 29.700 0.011 0.000 0.908 136 E HN 0.286 nan 8.360 nan 0.000 0.511 137 K N 3.399 123.808 120.400 0.015 0.000 3.336 137 K HA 0.485 4.805 4.320 0.000 0.000 0.252 137 K C 0.126 176.727 176.600 0.002 0.000 1.031 137 K CA -0.638 55.655 56.287 0.010 0.000 1.690 137 K CB 0.445 32.946 32.500 0.002 0.000 2.591 137 K HN 0.489 nan 8.250 nan 0.000 0.798 138 L N 0.935 122.154 121.223 -0.007 0.000 2.378 138 L HA 0.169 4.509 4.340 0.000 0.000 0.256 138 L C -1.017 175.843 176.870 -0.017 0.000 1.316 138 L CA -0.144 54.691 54.840 -0.008 0.000 0.835 138 L CB 1.291 43.349 42.059 -0.003 0.000 0.987 138 L HN 0.847 nan 8.230 nan 0.000 0.534 139 E N 0.000 120.186 120.200 -0.024 0.000 2.725 139 E HA 0.000 4.350 4.350 0.000 0.000 0.291 139 E CA 0.000 nan 56.400 nan 0.000 0.976 139 E CB 0.000 nan 29.700 nan 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440