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 1y09_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 1 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 2 H N 5.606 124.651 119.070 -0.042 0.000 3.215 2 H HA 0.406 4.961 4.556 -0.002 0.000 0.253 2 H C -1.319 173.983 175.328 -0.043 0.000 1.102 2 H CA 0.263 56.288 56.048 -0.038 0.000 1.482 2 H CB 0.776 30.521 29.762 -0.029 0.000 1.542 2 H HN 0.448 nan 8.280 nan 0.000 0.498 3 L N 4.960 125.993 121.223 -0.316 0.000 2.365 3 L HA 0.171 4.510 4.340 -0.002 0.000 0.273 3 L C 0.346 177.020 176.870 -0.327 0.000 1.000 3 L CA -0.534 54.146 54.840 -0.266 0.000 0.819 3 L CB 2.061 44.016 42.059 -0.174 0.000 1.284 3 L HN 0.675 nan 8.230 nan 0.000 0.418 4 T N 1.394 115.793 114.554 -0.259 0.000 2.898 4 T HA 0.300 4.649 4.350 -0.002 0.000 0.301 4 T C -1.752 172.865 174.700 -0.138 0.000 1.049 4 T CA -1.154 60.829 62.100 -0.195 0.000 1.095 4 T CB 1.036 69.831 68.868 -0.122 0.000 0.976 4 T HN 0.567 nan 8.240 nan 0.000 0.539 5 P HA -0.053 nan 4.420 nan 0.000 0.220 5 P C 1.219 178.478 177.300 -0.068 0.000 1.148 5 P CA 0.795 63.844 63.100 -0.084 0.000 0.803 5 P CB 0.218 31.878 31.700 -0.067 0.000 0.782 6 E N 0.464 120.627 120.200 -0.062 0.000 2.152 6 E HA -0.122 4.227 4.350 -0.002 0.000 0.192 6 E C 2.004 178.572 176.600 -0.054 0.000 0.983 6 E CA 0.855 57.226 56.400 -0.048 0.000 0.818 6 E CB -0.185 29.492 29.700 -0.037 0.000 0.758 6 E HN 0.426 nan 8.360 nan 0.000 0.467 7 E N 0.368 120.524 120.200 -0.073 0.000 2.046 7 E HA -0.157 4.192 4.350 -0.002 0.000 0.190 7 E C 2.046 178.587 176.600 -0.098 0.000 0.982 7 E CA 0.888 57.239 56.400 -0.082 0.000 0.800 7 E CB -0.008 29.634 29.700 -0.097 0.000 0.756 7 E HN 0.008 nan 8.360 nan 0.000 0.449 8 K N 0.875 121.211 120.400 -0.107 0.000 2.152 8 K HA -0.158 4.161 4.320 -0.002 0.000 0.206 8 K C 2.235 178.787 176.600 -0.080 0.000 1.048 8 K CA 1.636 57.856 56.287 -0.112 0.000 0.933 8 K CB -0.075 32.359 32.500 -0.110 0.000 0.721 8 K HN 0.057 nan 8.250 nan 0.000 0.447 9 S N -0.468 115.199 115.700 -0.055 0.000 2.425 9 S HA 0.042 4.511 4.470 -0.002 0.000 0.225 9 S C 2.112 176.708 174.600 -0.006 0.000 1.024 9 S CA 0.573 58.756 58.200 -0.028 0.000 0.951 9 S CB -0.109 63.077 63.200 -0.024 0.000 0.796 9 S HN 0.360 nan 8.310 nan 0.000 0.498 10 A N 1.329 124.142 122.820 -0.012 0.000 1.933 10 A HA 0.062 4.381 4.320 -0.002 0.000 0.218 10 A C 2.371 179.999 177.584 0.074 0.000 1.175 10 A CA 1.769 53.817 52.037 0.019 0.000 0.628 10 A CB -1.073 17.929 19.000 0.004 0.000 0.814 10 A HN 0.476 nan 8.150 nan 0.000 0.444 11 V N -0.844 119.072 119.914 0.002 0.000 2.283 11 V HA -0.177 3.942 4.120 -0.002 0.000 0.243 11 V C 2.745 178.914 176.094 0.125 0.000 1.039 11 V CA 2.414 64.687 62.300 -0.045 0.000 1.016 11 V CB -1.051 30.552 31.823 -0.367 0.000 0.650 11 V HN 0.575 nan 8.190 nan 0.000 0.449 12 T N 0.269 114.855 114.554 0.053 0.000 2.788 12 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 12 T C 2.021 176.818 174.700 0.161 0.000 1.044 12 T CA 1.541 63.707 62.100 0.110 0.000 1.139 12 T CB -0.375 68.511 68.868 0.030 0.000 0.867 12 T HN 0.548 nan 8.240 nan 0.000 0.454 13 A N 1.289 124.173 122.820 0.106 0.000 1.865 13 A HA -0.047 4.272 4.320 -0.002 0.000 0.217 13 A C 2.231 179.867 177.584 0.087 0.000 1.191 13 A CA 1.405 53.490 52.037 0.081 0.000 0.623 13 A CB -0.970 18.057 19.000 0.044 0.000 0.826 13 A HN 0.401 nan 8.150 nan 0.000 0.444 14 L N -1.178 120.109 121.223 0.107 0.000 2.042 14 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 14 L C 2.323 179.248 176.870 0.091 0.000 1.076 14 L CA 1.864 56.695 54.840 -0.016 0.000 0.749 14 L CB -0.576 41.503 42.059 0.033 0.000 0.893 14 L HN 0.694 nan 8.230 nan 0.000 0.432 15 W N 0.111 121.492 121.300 0.135 0.000 2.392 15 W HA -0.147 4.512 4.660 -0.002 0.000 0.279 15 W C 1.908 178.503 176.519 0.127 0.000 1.225 15 W CA 1.175 58.630 57.345 0.182 0.000 1.233 15 W CB -0.283 29.312 29.460 0.226 0.000 1.122 15 W HN 0.390 nan 8.180 nan 0.000 0.561 16 G N 0.523 109.429 108.800 0.176 0.000 2.471 16 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.219 16 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.219 16 G C 1.460 176.371 174.900 0.019 0.000 1.125 16 G CA 0.555 45.708 45.100 0.089 0.000 0.775 16 G HN 0.245 nan 8.290 nan 0.000 0.548 17 K N -0.150 120.266 120.400 0.026 0.000 2.404 17 K HA 0.225 4.544 4.320 -0.002 0.000 0.194 17 K C 0.121 176.770 176.600 0.081 0.000 1.023 17 K CA -0.305 56.037 56.287 0.091 0.000 1.094 17 K CB 0.879 33.499 32.500 0.200 0.000 0.841 17 K HN 0.123 nan 8.250 nan 0.000 0.523 18 V N 2.709 122.548 119.914 -0.126 0.000 2.649 18 V HA 0.018 4.138 4.120 -0.002 0.000 0.292 18 V C 0.137 176.061 176.094 -0.282 0.000 1.055 18 V CA -0.760 61.362 62.300 -0.297 0.000 1.023 18 V CB 1.110 32.409 31.823 -0.874 0.000 0.992 18 V HN 0.232 nan 8.190 nan 0.000 0.480 19 N N 3.933 122.502 118.700 -0.218 0.000 2.558 19 N HA 0.105 4.844 4.740 -0.002 0.000 0.233 19 N C 0.715 176.126 175.510 -0.166 0.000 1.038 19 N CA -0.105 52.858 53.050 -0.146 0.000 0.934 19 N CB 1.536 39.971 38.487 -0.087 0.000 1.175 19 N HN 0.513 nan 8.380 nan 0.000 0.512 20 V N 1.260 121.089 119.914 -0.142 0.000 2.490 20 V HA -0.126 3.993 4.120 -0.002 0.000 0.250 20 V C 1.222 177.296 176.094 -0.034 0.000 1.061 20 V CA 1.610 63.859 62.300 -0.085 0.000 1.064 20 V CB -0.311 31.542 31.823 0.049 0.000 0.670 20 V HN 0.352 nan 8.190 nan 0.000 0.461 21 D N 0.813 121.199 120.400 -0.023 0.000 2.084 21 D HA -0.205 4.434 4.640 -0.002 0.000 0.194 21 D C 2.153 178.437 176.300 -0.026 0.000 0.990 21 D CA 2.182 56.176 54.000 -0.010 0.000 0.826 21 D CB -0.334 40.463 40.800 -0.005 0.000 0.971 21 D HN 0.847 nan 8.370 nan 0.000 0.453 22 E N 0.756 120.933 120.200 -0.038 0.000 2.028 22 E HA -0.139 4.210 4.350 -0.002 0.000 0.191 22 E C 2.072 178.637 176.600 -0.058 0.000 0.988 22 E CA 1.015 57.397 56.400 -0.030 0.000 0.799 22 E CB -0.069 29.625 29.700 -0.010 0.000 0.755 22 E HN 0.009 nan 8.360 nan 0.000 0.447 23 V N 1.231 121.063 119.914 -0.137 0.000 2.407 23 V HA -0.176 3.943 4.120 -0.002 0.000 0.248 23 V C 2.477 178.495 176.094 -0.125 0.000 1.055 23 V CA 1.880 64.045 62.300 -0.225 0.000 1.049 23 V CB -0.906 30.699 31.823 -0.362 0.000 0.662 23 V HN 0.569 nan 8.190 nan 0.000 0.455 24 G N 0.077 108.834 108.800 -0.072 0.000 2.440 24 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.218 24 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.218 24 G C 1.621 176.501 174.900 -0.034 0.000 1.154 24 G CA 0.969 46.048 45.100 -0.036 0.000 0.767 24 G HN 0.579 nan 8.290 nan 0.000 0.552 25 G N 0.126 108.910 108.800 -0.027 0.000 2.402 25 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.216 25 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.216 25 G C 1.618 176.503 174.900 -0.025 0.000 1.162 25 G CA 0.954 46.043 45.100 -0.020 0.000 0.777 25 G HN 0.406 nan 8.290 nan 0.000 0.539 26 E N 0.590 120.774 120.200 -0.027 0.000 2.077 26 E HA -0.115 4.234 4.350 -0.002 0.000 0.193 26 E C 2.951 179.526 176.600 -0.041 0.000 0.989 26 E CA 1.055 57.441 56.400 -0.023 0.000 0.800 26 E CB -0.204 29.503 29.700 0.010 0.000 0.746 26 E HN 0.364 nan 8.360 nan 0.000 0.452 27 A N 0.965 123.752 122.820 -0.055 0.000 1.898 27 A HA -0.148 4.172 4.320 -0.002 0.000 0.216 27 A C 2.173 179.739 177.584 -0.031 0.000 1.181 27 A CA 0.942 52.948 52.037 -0.052 0.000 0.620 27 A CB -0.502 18.456 19.000 -0.071 0.000 0.819 27 A HN 0.213 nan 8.150 nan 0.000 0.442 28 L N 0.004 121.209 121.223 -0.030 0.000 2.027 28 L HA 0.021 4.360 4.340 -0.002 0.000 0.206 28 L C 2.485 179.327 176.870 -0.046 0.000 1.074 28 L CA 2.193 57.017 54.840 -0.027 0.000 0.745 28 L CB -1.064 40.980 42.059 -0.025 0.000 0.898 28 L HN 0.323 nan 8.230 nan 0.000 0.433 29 G N -0.793 107.980 108.800 -0.044 0.000 2.491 29 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.218 29 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.218 29 G C 1.767 176.634 174.900 -0.055 0.000 1.180 29 G CA 0.945 46.016 45.100 -0.048 0.000 0.774 29 G HN 0.370 nan 8.290 nan 0.000 0.562 30 R N -0.509 119.957 120.500 -0.055 0.000 2.120 30 R HA -0.009 4.330 4.340 -0.002 0.000 0.234 30 R C 2.518 178.779 176.300 -0.065 0.000 1.123 30 R CA 1.043 57.099 56.100 -0.073 0.000 0.975 30 R CB -0.447 29.809 30.300 -0.074 0.000 0.866 30 R HN 0.392 nan 8.270 nan 0.000 0.446 31 L N 0.936 122.150 121.223 -0.016 0.000 2.042 31 L HA -0.165 4.174 4.340 -0.002 0.000 0.210 31 L C 1.838 178.701 176.870 -0.012 0.000 1.076 31 L CA 1.723 56.591 54.840 0.046 0.000 0.749 31 L CB -0.197 41.901 42.059 0.065 0.000 0.893 31 L HN 0.144 nan 8.230 nan 0.000 0.432 32 L N -1.904 119.293 121.223 -0.043 0.000 2.217 32 L HA -0.112 4.228 4.340 -0.002 0.000 0.211 32 L C 2.229 179.047 176.870 -0.088 0.000 1.107 32 L CA 0.445 55.254 54.840 -0.052 0.000 0.783 32 L CB -0.341 41.685 42.059 -0.055 0.000 0.919 32 L HN 0.138 nan 8.230 nan 0.000 0.442 33 V N -1.244 118.605 119.914 -0.107 0.000 2.426 33 V HA -0.124 3.995 4.120 -0.002 0.000 0.242 33 V C 2.234 178.205 176.094 -0.205 0.000 1.036 33 V CA 0.946 63.171 62.300 -0.124 0.000 1.044 33 V CB 0.382 32.142 31.823 -0.106 0.000 0.688 33 V HN 0.137 nan 8.190 nan 0.000 0.462 34 V N -1.357 118.373 119.914 -0.308 0.000 2.591 34 V HA -0.090 4.029 4.120 -0.002 0.000 0.249 34 V C 0.791 176.387 176.094 -0.830 0.000 1.053 34 V CA 1.279 63.243 62.300 -0.560 0.000 1.068 34 V CB -0.545 30.853 31.823 -0.709 0.000 0.689 34 V HN 0.617 nan 8.190 nan 0.000 0.462 35 Y N -0.956 119.097 120.300 -0.412 0.000 2.562 35 Y HA 0.393 4.942 4.550 -0.002 0.000 0.363 35 Y C -1.889 173.465 175.900 -0.911 0.000 0.991 35 Y CA -2.954 54.560 58.100 -0.977 0.000 1.121 35 Y CB 0.284 38.172 38.460 -0.953 0.000 1.159 35 Y HN 0.197 nan 8.280 nan 0.000 0.651 36 P HA -0.206 nan 4.420 nan 0.000 0.218 36 P C 1.291 178.591 177.300 -0.001 0.000 1.146 36 P CA 1.877 64.909 63.100 -0.114 0.000 0.813 36 P CB -0.078 31.633 31.700 0.018 0.000 0.778 37 W N -0.095 121.259 121.300 0.089 0.000 2.364 37 W HA -0.169 4.490 4.660 -0.002 0.000 0.281 37 W C 1.541 178.096 176.519 0.060 0.000 1.219 37 W CA 1.486 58.861 57.345 0.051 0.000 1.220 37 W CB -2.626 26.858 29.460 0.040 0.000 1.127 37 W HN -0.048 nan 8.180 nan 0.000 0.556 38 T N -1.427 113.064 114.554 -0.104 0.000 3.051 38 T HA -0.149 4.200 4.350 -0.002 0.000 0.269 38 T C 1.455 176.299 174.700 0.241 0.000 1.127 38 T CA 1.382 63.554 62.100 0.120 0.000 1.107 38 T CB -0.529 68.392 68.868 0.087 0.000 0.898 38 T HN 0.475 nan 8.240 nan 0.000 0.517 39 Q N 1.127 121.016 119.800 0.148 0.000 2.364 39 Q HA -0.070 4.269 4.340 -0.002 0.000 0.207 39 Q C 2.482 178.526 176.000 0.073 0.000 0.970 39 Q CA 0.931 56.853 55.803 0.198 0.000 0.888 39 Q CB -0.346 28.457 28.738 0.109 0.000 0.951 39 Q HN 0.767 nan 8.270 nan 0.000 0.469 40 R N -0.014 120.420 120.500 -0.110 0.000 2.170 40 R HA -0.162 4.177 4.340 -0.002 0.000 0.242 40 R C 0.886 176.885 176.300 -0.501 0.000 1.145 40 R CA 1.502 57.400 56.100 -0.336 0.000 0.984 40 R CB -0.438 29.562 30.300 -0.499 0.000 0.869 40 R HN 0.188 nan 8.270 nan 0.000 0.455 41 F N -0.387 119.397 119.950 -0.277 0.000 2.797 41 F HA 0.241 4.769 4.527 0.001 0.000 0.302 41 F C 0.363 175.577 175.800 -0.977 0.000 1.130 41 F CA -0.011 57.600 58.000 -0.648 0.000 1.387 41 F CB 0.342 38.809 39.000 -0.888 0.000 1.107 41 F HN -0.108 nan 8.300 nan 0.000 0.577 42 F N -0.258 119.596 119.950 -0.161 0.000 2.841 42 F HA 0.189 4.715 4.527 -0.002 0.000 0.358 42 F C 1.627 177.299 175.800 -0.214 0.000 1.261 42 F CA -0.947 56.791 58.000 -0.437 0.000 1.233 42 F CB -0.604 38.009 39.000 -0.645 0.000 1.008 42 F HN 0.019 nan 8.300 nan 0.000 0.507 43 E N -0.263 119.932 120.200 -0.008 0.000 2.153 43 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 43 E C 1.895 178.562 176.600 0.112 0.000 0.988 43 E CA 1.640 58.069 56.400 0.048 0.000 0.811 43 E CB -0.310 29.394 29.700 0.006 0.000 0.746 43 E HN 0.367 nan 8.360 nan 0.000 0.466 44 S N -0.144 115.641 115.700 0.141 0.000 2.555 44 S HA -0.040 4.429 4.470 -0.002 0.000 0.230 44 S C 1.239 176.064 174.600 0.375 0.000 0.978 44 S CA 0.058 58.388 58.200 0.217 0.000 0.934 44 S CB -0.359 62.971 63.200 0.217 0.000 0.766 44 S HN 0.194 nan 8.310 nan 0.000 0.533 45 F N 2.689 122.697 119.950 0.098 0.000 2.811 45 F HA 0.396 4.922 4.527 -0.001 0.000 0.301 45 F C 1.959 177.788 175.800 0.048 0.000 1.151 45 F CA -0.579 57.468 58.000 0.078 0.000 1.412 45 F CB -0.649 38.411 39.000 0.099 0.000 1.113 45 F HN 0.475 nan 8.300 nan 0.000 0.579 46 G N 0.255 109.179 108.800 0.208 0.000 2.509 46 G HA2 -0.301 3.659 3.960 -0.002 0.000 0.256 46 G HA3 -0.301 3.659 3.960 -0.002 0.000 0.256 46 G C -0.511 174.451 174.900 0.103 0.000 1.152 46 G CA -0.114 45.056 45.100 0.117 0.000 0.951 46 G HN 0.242 nan 8.290 nan 0.000 0.559 47 D N 1.327 121.769 120.400 0.071 0.000 2.339 47 D HA 0.508 5.147 4.640 -0.002 0.000 0.256 47 D C 1.058 177.391 176.300 0.056 0.000 1.214 47 D CA 0.064 54.096 54.000 0.053 0.000 0.877 47 D CB 0.222 41.041 40.800 0.033 0.000 1.111 47 D HN 0.481 nan 8.370 nan 0.000 0.478 48 L N 2.846 124.100 121.223 0.053 0.000 3.358 48 L HA 0.094 4.433 4.340 -0.002 0.000 0.301 48 L C 1.557 178.443 176.870 0.028 0.000 1.276 48 L CA -0.167 54.700 54.840 0.045 0.000 1.028 48 L CB 0.342 42.440 42.059 0.064 0.000 1.421 48 L HN 0.299 nan 8.230 nan 0.000 0.604 49 S N -1.517 114.197 115.700 0.023 0.000 2.461 49 S HA 0.018 4.487 4.470 -0.002 0.000 0.228 49 S C 0.998 175.602 174.600 0.007 0.000 1.005 49 S CA 0.554 58.763 58.200 0.016 0.000 0.942 49 S CB -0.384 62.825 63.200 0.016 0.000 0.776 49 S HN 0.485 nan 8.310 nan 0.000 0.514 50 T N -2.455 112.100 114.554 0.002 0.000 2.906 50 T HA 0.560 4.909 4.350 -0.002 0.000 0.295 50 T C -2.800 171.892 174.700 -0.013 0.000 1.075 50 T CA -1.932 60.165 62.100 -0.006 0.000 1.005 50 T CB 1.695 70.560 68.868 -0.006 0.000 1.136 50 T HN -0.259 nan 8.240 nan 0.000 0.498 51 P HA -0.063 nan 4.420 nan 0.000 0.215 51 P C 1.040 178.325 177.300 -0.025 0.000 1.153 51 P CA 1.034 64.116 63.100 -0.030 0.000 0.853 51 P CB 0.047 31.724 31.700 -0.039 0.000 0.788 52 D N -0.688 119.700 120.400 -0.020 0.000 2.178 52 D HA -0.090 4.549 4.640 -0.002 0.000 0.202 52 D C 1.949 178.242 176.300 -0.012 0.000 0.974 52 D CA 1.326 55.316 54.000 -0.017 0.000 0.841 52 D CB -0.398 40.393 40.800 -0.015 0.000 0.953 52 D HN 0.089 nan 8.370 nan 0.000 0.478 53 A N 0.928 123.744 122.820 -0.007 0.000 1.902 53 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 53 A C 2.557 180.142 177.584 0.002 0.000 1.181 53 A CA 1.102 53.139 52.037 -0.000 0.000 0.623 53 A CB -0.652 18.352 19.000 0.007 0.000 0.818 53 A HN 0.124 nan 8.150 nan 0.000 0.443 54 V N -0.192 119.720 119.914 -0.003 0.000 2.283 54 V HA -0.232 3.887 4.120 -0.002 0.000 0.243 54 V C 2.629 178.716 176.094 -0.012 0.000 1.039 54 V CA 1.907 64.205 62.300 -0.004 0.000 1.016 54 V CB -0.624 31.189 31.823 -0.017 0.000 0.650 54 V HN 0.484 nan 8.190 nan 0.000 0.449 55 M N 0.584 120.172 119.600 -0.020 0.000 2.213 55 M HA -0.042 4.437 4.480 -0.002 0.000 0.263 55 M C 2.029 178.318 176.300 -0.019 0.000 1.062 55 M CA 1.857 57.143 55.300 -0.023 0.000 1.105 55 M CB -1.608 30.976 32.600 -0.026 0.000 1.385 55 M HN 0.439 nan 8.290 nan 0.000 0.417 56 G N -0.460 108.330 108.800 -0.017 0.000 3.088 56 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.217 56 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.217 56 G C 0.589 175.477 174.900 -0.020 0.000 1.159 56 G CA -0.288 44.802 45.100 -0.017 0.000 0.760 56 G HN 0.368 nan 8.290 nan 0.000 0.550 57 N N 1.697 120.387 118.700 -0.017 0.000 2.414 57 N HA 0.057 4.796 4.740 -0.002 0.000 0.268 57 N C -1.156 174.323 175.510 -0.051 0.000 1.286 57 N CA -1.362 51.674 53.050 -0.024 0.000 0.896 57 N CB 1.983 40.469 38.487 -0.001 0.000 1.093 57 N HN -0.022 nan 8.380 nan 0.000 0.480 58 P HA -0.119 nan 4.420 nan 0.000 0.218 58 P C 0.737 177.960 177.300 -0.129 0.000 1.149 58 P CA 1.406 64.461 63.100 -0.075 0.000 0.817 58 P CB 0.415 32.076 31.700 -0.065 0.000 0.785 59 K N -0.382 119.882 120.400 -0.227 0.000 2.062 59 K HA -0.029 4.290 4.320 -0.002 0.000 0.205 59 K C 2.106 178.470 176.600 -0.394 0.000 1.051 59 K CA 1.007 57.007 56.287 -0.478 0.000 0.941 59 K CB -0.782 31.179 32.500 -0.898 0.000 0.719 59 K HN -0.020 nan 8.250 nan 0.000 0.440 60 V N 2.170 121.989 119.914 -0.158 0.000 2.332 60 V HA -0.267 3.852 4.120 -0.002 0.000 0.248 60 V C 2.143 178.251 176.094 0.022 0.000 1.055 60 V CA 1.742 64.067 62.300 0.042 0.000 1.038 60 V CB -0.376 31.463 31.823 0.026 0.000 0.651 60 V HN 0.299 nan 8.190 nan 0.000 0.450 61 K N -0.076 120.311 120.400 -0.021 0.000 2.025 61 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 61 K C 2.326 178.930 176.600 0.006 0.000 1.049 61 K CA 1.453 57.734 56.287 -0.010 0.000 0.933 61 K CB -0.390 32.097 32.500 -0.022 0.000 0.714 61 K HN 0.474 nan 8.250 nan 0.000 0.438 62 A N 0.865 123.682 122.820 -0.005 0.000 1.873 62 A HA -0.216 4.103 4.320 -0.002 0.000 0.215 62 A C 1.940 179.583 177.584 0.097 0.000 1.186 62 A CA 1.745 53.796 52.037 0.024 0.000 0.616 62 A CB -0.821 18.174 19.000 -0.007 0.000 0.823 62 A HN 0.332 nan 8.150 nan 0.000 0.442 63 H N -0.120 118.965 119.070 0.025 0.000 2.387 63 H HA -0.065 4.490 4.556 -0.001 0.000 0.299 63 H C 2.160 177.557 175.328 0.116 0.000 1.099 63 H CA 1.586 57.717 56.048 0.137 0.000 1.315 63 H CB -0.569 29.382 29.762 0.316 0.000 1.380 63 H HN 0.369 nan 8.280 nan 0.000 0.513 64 G N 0.143 108.966 108.800 0.039 0.000 2.422 64 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.218 64 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.218 64 G C 1.712 176.600 174.900 -0.021 0.000 1.146 64 G CA 0.838 45.923 45.100 -0.025 0.000 0.769 64 G HN 0.496 nan 8.290 nan 0.000 0.547 65 K N 0.653 121.057 120.400 0.007 0.000 2.097 65 K HA -0.064 4.255 4.320 -0.002 0.000 0.206 65 K C 2.331 178.956 176.600 0.042 0.000 1.049 65 K CA 1.554 57.858 56.287 0.027 0.000 0.933 65 K CB -0.204 32.314 32.500 0.030 0.000 0.717 65 K HN 0.289 nan 8.250 nan 0.000 0.442 66 K N 0.477 120.890 120.400 0.022 0.000 2.057 66 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 66 K C 1.907 178.521 176.600 0.022 0.000 1.050 66 K CA 1.248 57.557 56.287 0.037 0.000 0.935 66 K CB 0.041 32.579 32.500 0.065 0.000 0.715 66 K HN 0.042 nan 8.250 nan 0.000 0.439 67 V N 1.883 121.755 119.914 -0.071 0.000 2.295 67 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 67 V C 2.367 178.528 176.094 0.111 0.000 1.049 67 V CA 1.493 63.789 62.300 -0.007 0.000 1.024 67 V CB -0.268 31.518 31.823 -0.062 0.000 0.648 67 V HN 0.391 nan 8.190 nan 0.000 0.447 68 L N -0.138 121.150 121.223 0.108 0.000 2.179 68 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 68 L C 2.546 179.600 176.870 0.308 0.000 1.096 68 L CA 1.591 56.558 54.840 0.212 0.000 0.779 68 L CB -1.113 41.045 42.059 0.164 0.000 0.922 68 L HN 0.489 nan 8.230 nan 0.000 0.443 69 G N -0.333 108.595 108.800 0.212 0.000 2.440 69 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.218 69 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.218 69 G C 1.678 176.709 174.900 0.219 0.000 1.154 69 G CA 0.839 46.063 45.100 0.207 0.000 0.767 69 G HN 0.483 nan 8.290 nan 0.000 0.552 70 A N 0.047 122.996 122.820 0.214 0.000 1.968 70 A HA 0.199 4.518 4.320 -0.002 0.000 0.217 70 A C 2.109 179.885 177.584 0.320 0.000 1.169 70 A CA 1.277 53.452 52.037 0.230 0.000 0.638 70 A CB -0.435 18.708 19.000 0.240 0.000 0.812 70 A HN 0.394 nan 8.150 nan 0.000 0.446 71 F N 0.798 120.851 119.950 0.171 0.000 2.134 71 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 71 F C 2.559 178.382 175.800 0.037 0.000 1.097 71 F CA 1.733 59.810 58.000 0.129 0.000 1.264 71 F CB -0.367 38.664 39.000 0.051 0.000 1.001 71 F HN 0.197 nan 8.300 nan 0.000 0.479 72 S N 0.405 116.303 115.700 0.330 0.000 2.359 72 S HA -0.262 4.207 4.470 -0.002 0.000 0.222 72 S C 1.578 176.191 174.600 0.021 0.000 1.038 72 S CA 1.944 60.262 58.200 0.196 0.000 1.051 72 S CB -0.597 62.858 63.200 0.425 0.000 0.944 72 S HN 0.478 nan 8.310 nan 0.000 0.433 73 D N 0.478 120.925 120.400 0.078 0.000 2.190 73 D HA -0.068 4.571 4.640 -0.002 0.000 0.200 73 D C 1.919 178.202 176.300 -0.028 0.000 0.992 73 D CA 1.194 55.215 54.000 0.036 0.000 0.854 73 D CB -0.686 40.132 40.800 0.030 0.000 0.936 73 D HN 0.488 nan 8.370 nan 0.000 0.462 74 G N 0.006 108.729 108.800 -0.128 0.000 2.443 74 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.219 74 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.219 74 G C 1.449 176.206 174.900 -0.239 0.000 1.131 74 G CA 0.043 45.013 45.100 -0.217 0.000 0.775 74 G HN 0.284 nan 8.290 nan 0.000 0.547 75 L N 0.440 121.460 121.223 -0.338 0.000 2.551 75 L HA 0.112 4.451 4.340 -0.002 0.000 0.228 75 L C 2.774 179.499 176.870 -0.243 0.000 1.153 75 L CA 0.531 55.144 54.840 -0.378 0.000 0.851 75 L CB -0.029 41.698 42.059 -0.554 0.000 0.959 75 L HN 0.320 nan 8.230 nan 0.000 0.451 76 A N -1.783 120.919 122.820 -0.198 0.000 2.275 76 A HA 0.031 4.350 4.320 -0.002 0.000 0.212 76 A C 0.464 177.733 177.584 -0.524 0.000 1.201 76 A CA 0.194 52.054 52.037 -0.295 0.000 0.843 76 A CB -0.411 18.424 19.000 -0.275 0.000 0.873 76 A HN 0.480 nan 8.150 nan 0.000 0.492 77 H N -1.243 117.724 119.070 -0.171 0.000 2.790 77 H HA 0.322 4.877 4.556 -0.002 0.000 0.232 77 H C 0.796 176.027 175.328 -0.161 0.000 1.313 77 H CA -0.337 55.614 56.048 -0.162 0.000 1.011 77 H CB 0.111 29.758 29.762 -0.192 0.000 2.105 77 H HN 0.240 nan 8.280 nan 0.000 0.580 78 L N -0.075 121.091 121.223 -0.096 0.000 2.263 78 L HA -0.177 4.162 4.340 -0.002 0.000 0.216 78 L C 1.161 177.986 176.870 -0.075 0.000 1.111 78 L CA 1.236 56.012 54.840 -0.107 0.000 0.773 78 L CB 0.058 42.032 42.059 -0.141 0.000 0.906 78 L HN 0.407 nan 8.230 nan 0.000 0.439 79 D N -0.861 119.505 120.400 -0.057 0.000 2.349 79 D HA -0.032 4.607 4.640 -0.002 0.000 0.215 79 D C 0.533 176.812 176.300 -0.035 0.000 1.016 79 D CA 0.618 54.592 54.000 -0.044 0.000 0.870 79 D CB 0.056 40.831 40.800 -0.041 0.000 0.917 79 D HN 0.167 nan 8.370 nan 0.000 0.524 80 N N 0.354 119.036 118.700 -0.030 0.000 2.687 80 N HA 0.133 4.872 4.740 -0.002 0.000 0.275 80 N C 0.729 176.187 175.510 -0.087 0.000 1.789 80 N CA -0.052 52.965 53.050 -0.055 0.000 0.806 80 N CB 0.129 38.585 38.487 -0.052 0.000 1.256 80 N HN -0.116 nan 8.380 nan 0.000 0.500 81 L N 0.286 121.474 121.223 -0.060 0.000 2.056 81 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 81 L C 2.061 178.946 176.870 0.025 0.000 1.078 81 L CA 1.015 55.853 54.840 -0.003 0.000 0.749 81 L CB -0.118 41.971 42.059 0.050 0.000 0.901 81 L HN 0.334 nan 8.230 nan 0.000 0.433 82 K N 0.094 120.454 120.400 -0.066 0.000 2.020 82 K HA -0.178 4.141 4.320 -0.002 0.000 0.212 82 K C 2.098 178.660 176.600 -0.064 0.000 1.050 82 K CA 1.587 57.776 56.287 -0.164 0.000 0.929 82 K CB -0.587 31.662 32.500 -0.419 0.000 0.714 82 K HN 0.407 nan 8.250 nan 0.000 0.443 83 G N 0.271 109.015 108.800 -0.093 0.000 2.421 83 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.216 83 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.216 83 G C 1.478 176.295 174.900 -0.139 0.000 1.171 83 G CA 1.405 46.456 45.100 -0.082 0.000 0.775 83 G HN 0.244 nan 8.290 nan 0.000 0.543 84 T N 0.816 115.210 114.554 -0.265 0.000 2.759 84 T HA -0.082 4.267 4.350 -0.002 0.000 0.269 84 T C 1.579 175.982 174.700 -0.495 0.000 1.042 84 T CA 0.967 62.773 62.100 -0.490 0.000 1.140 84 T CB -0.249 68.181 68.868 -0.730 0.000 0.864 84 T HN 0.222 nan 8.240 nan 0.000 0.455 85 F N 0.493 120.397 119.950 -0.076 0.000 2.664 85 F HA 0.554 5.081 4.527 -0.001 0.000 0.303 85 F C 1.961 177.772 175.800 0.020 0.000 1.092 85 F CA -1.011 56.960 58.000 -0.048 0.000 1.305 85 F CB -0.643 38.307 39.000 -0.085 0.000 1.054 85 F HN 0.073 nan 8.300 nan 0.000 0.565 86 A N 0.413 123.340 122.820 0.178 0.000 1.873 86 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 86 A C 2.380 180.035 177.584 0.118 0.000 1.193 86 A CA 2.784 54.932 52.037 0.185 0.000 0.629 86 A CB -1.299 17.792 19.000 0.153 0.000 0.826 86 A HN 0.393 nan 8.150 nan 0.000 0.447 87 T N -2.068 112.536 114.554 0.084 0.000 2.821 87 T HA -0.068 4.281 4.350 -0.002 0.000 0.267 87 T C 1.683 176.446 174.700 0.105 0.000 1.046 87 T CA 1.338 63.480 62.100 0.070 0.000 1.139 87 T CB -0.358 68.537 68.868 0.044 0.000 0.871 87 T HN 0.090 nan 8.240 nan 0.000 0.454 88 L N 1.533 122.850 121.223 0.157 0.000 2.093 88 L HA 0.075 4.415 4.340 -0.002 0.000 0.208 88 L C 2.925 179.939 176.870 0.241 0.000 1.085 88 L CA 1.224 56.202 54.840 0.231 0.000 0.755 88 L CB -1.401 40.813 42.059 0.259 0.000 0.904 88 L HN 0.370 nan 8.230 nan 0.000 0.435 89 S N -0.793 114.998 115.700 0.152 0.000 2.353 89 S HA -0.231 4.238 4.470 -0.002 0.000 0.222 89 S C 1.930 176.574 174.600 0.073 0.000 1.035 89 S CA 1.641 59.926 58.200 0.142 0.000 1.025 89 S CB -0.102 63.187 63.200 0.147 0.000 0.902 89 S HN 0.516 nan 8.310 nan 0.000 0.440 90 E N 0.071 120.292 120.200 0.034 0.000 2.058 90 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 90 E C 2.103 178.675 176.600 -0.045 0.000 0.997 90 E CA 1.450 57.835 56.400 -0.025 0.000 0.801 90 E CB -0.297 29.406 29.700 0.005 0.000 0.746 90 E HN 0.407 nan 8.360 nan 0.000 0.450 91 L N 0.449 121.687 121.223 0.024 0.000 2.046 91 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 91 L C 1.945 178.772 176.870 -0.072 0.000 1.077 91 L CA 1.972 56.801 54.840 -0.019 0.000 0.747 91 L CB -0.335 41.737 42.059 0.021 0.000 0.896 91 L HN 0.119 nan 8.230 nan 0.000 0.432 92 H N -2.247 116.799 119.070 -0.041 0.000 2.423 92 H HA -0.142 4.413 4.556 -0.002 0.000 0.297 92 H C 2.338 177.573 175.328 -0.154 0.000 1.075 92 H CA 1.594 57.650 56.048 0.014 0.000 1.342 92 H CB -0.570 29.377 29.762 0.308 0.000 1.395 92 H HN 0.550 nan 8.280 nan 0.000 0.530 93 C N 0.473 119.551 119.300 -0.369 0.000 2.587 93 C HA -0.089 4.370 4.460 -0.002 0.000 0.282 93 C C 2.147 176.896 174.990 -0.401 0.000 1.277 93 C CA 1.128 59.704 59.018 -0.736 0.000 1.702 93 C CB -0.458 26.503 27.740 -1.299 0.000 2.113 93 C HN 0.560 nan 8.230 nan 0.000 0.490 94 D N 0.281 120.497 120.400 -0.306 0.000 2.162 94 D HA -0.025 4.614 4.640 -0.002 0.000 0.203 94 D C 2.082 178.192 176.300 -0.316 0.000 0.967 94 D CA 1.115 54.999 54.000 -0.193 0.000 0.840 94 D CB -0.307 40.460 40.800 -0.054 0.000 0.972 94 D HN 0.397 nan 8.370 nan 0.000 0.482 95 K N 0.021 120.204 120.400 -0.362 0.000 2.190 95 K HA 0.253 4.572 4.320 -0.002 0.000 0.202 95 K C 2.104 178.366 176.600 -0.564 0.000 1.045 95 K CA 0.275 56.344 56.287 -0.362 0.000 0.976 95 K CB -0.101 32.285 32.500 -0.190 0.000 0.849 95 K HN 0.064 nan 8.250 nan 0.000 0.468 96 L N -0.020 120.908 121.223 -0.492 0.000 2.375 96 L HA 0.097 4.437 4.340 -0.002 0.000 0.215 96 L C -0.294 176.446 176.870 -0.217 0.000 1.108 96 L CA 0.114 54.752 54.840 -0.337 0.000 0.830 96 L CB -0.485 41.385 42.059 -0.315 0.000 0.959 96 L HN 0.395 nan 8.230 nan 0.000 0.457 97 H N -1.045 118.027 119.070 0.003 0.000 2.770 97 H HA -0.103 4.452 4.556 -0.001 0.000 0.309 97 H C -0.181 175.241 175.328 0.156 0.000 1.206 97 H CA 0.134 56.226 56.048 0.074 0.000 1.147 97 H CB -2.219 27.593 29.762 0.083 0.000 1.422 97 H HN 0.095 nan 8.280 nan 0.000 0.420 98 V N 1.720 121.679 119.914 0.075 0.000 2.408 98 V HA 0.015 4.134 4.120 -0.002 0.000 0.267 98 V C 1.058 177.148 176.094 -0.007 0.000 1.047 98 V CA -0.391 61.806 62.300 -0.171 0.000 0.937 98 V CB 1.547 33.130 31.823 -0.400 0.000 0.999 98 V HN 0.289 nan 8.190 nan 0.000 0.472 99 D N 7.701 128.115 120.400 0.024 0.000 2.434 99 D HA 0.074 4.713 4.640 -0.002 0.000 0.252 99 D C -1.498 174.562 176.300 -0.400 0.000 1.185 99 D CA -1.665 52.290 54.000 -0.075 0.000 0.886 99 D CB 1.747 42.569 40.800 0.036 0.000 1.148 99 D HN 0.232 nan 8.370 nan 0.000 0.483 100 P HA -0.153 nan 4.420 nan 0.000 0.220 100 P C 0.933 177.956 177.300 -0.461 0.000 1.144 100 P CA 0.849 63.515 63.100 -0.724 0.000 0.800 100 P CB 0.258 31.662 31.700 -0.493 0.000 0.772 101 E N 0.257 120.294 120.200 -0.272 0.000 2.219 101 E HA -0.220 4.129 4.350 -0.002 0.000 0.198 101 E C 1.423 177.920 176.600 -0.171 0.000 0.998 101 E CA 1.594 57.904 56.400 -0.150 0.000 0.818 101 E CB -1.060 28.599 29.700 -0.070 0.000 0.741 101 E HN 0.311 nan 8.360 nan 0.000 0.477 102 N N -1.064 117.461 118.700 -0.292 0.000 2.166 102 N HA -0.123 4.617 4.740 -0.002 0.000 0.186 102 N C 1.162 176.570 175.510 -0.169 0.000 1.019 102 N CA 1.294 54.202 53.050 -0.237 0.000 0.856 102 N CB -0.222 38.113 38.487 -0.254 0.000 0.993 102 N HN 0.157 nan 8.380 nan 0.000 0.426 103 F N 1.202 121.110 119.950 -0.070 0.000 2.216 103 F HA -0.028 4.498 4.527 -0.000 0.000 0.300 103 F C 2.135 177.901 175.800 -0.056 0.000 1.085 103 F CA 0.791 58.743 58.000 -0.079 0.000 1.326 103 F CB -0.553 38.370 39.000 -0.128 0.000 1.027 103 F HN -0.014 nan 8.300 nan 0.000 0.497 104 R N 0.184 120.735 120.500 0.086 0.000 2.073 104 R HA -0.048 4.291 4.340 -0.002 0.000 0.229 104 R C 2.246 178.545 176.300 -0.003 0.000 1.120 104 R CA 1.043 57.169 56.100 0.042 0.000 0.967 104 R CB -0.744 29.563 30.300 0.011 0.000 0.862 104 R HN 0.310 nan 8.270 nan 0.000 0.436 105 L N 0.655 121.835 121.223 -0.073 0.000 2.042 105 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 105 L C 2.452 179.293 176.870 -0.048 0.000 1.076 105 L CA 0.868 55.602 54.840 -0.176 0.000 0.749 105 L CB -0.457 41.387 42.059 -0.359 0.000 0.893 105 L HN 0.181 nan 8.230 nan 0.000 0.432 106 L N 0.199 121.429 121.223 0.011 0.000 2.083 106 L HA -0.059 4.280 4.340 -0.002 0.000 0.209 106 L C 2.342 179.235 176.870 0.039 0.000 1.083 106 L CA 2.007 56.876 54.840 0.048 0.000 0.752 106 L CB -1.037 41.072 42.059 0.083 0.000 0.899 106 L HN 0.129 nan 8.230 nan 0.000 0.433 107 G N -0.565 108.270 108.800 0.059 0.000 2.459 107 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.217 107 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.217 107 G C 1.463 176.411 174.900 0.080 0.000 1.183 107 G CA 0.906 46.051 45.100 0.076 0.000 0.776 107 G HN 0.449 nan 8.290 nan 0.000 0.552 108 N N 0.321 119.067 118.700 0.077 0.000 2.104 108 N HA -0.105 4.634 4.740 -0.002 0.000 0.190 108 N C 2.336 177.903 175.510 0.096 0.000 1.024 108 N CA 1.182 54.289 53.050 0.095 0.000 0.853 108 N CB -0.601 37.940 38.487 0.090 0.000 1.008 108 N HN 0.191 nan 8.380 nan 0.000 0.424 109 V N 1.252 121.223 119.914 0.094 0.000 2.407 109 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 109 V C 2.313 178.414 176.094 0.010 0.000 1.055 109 V CA 0.927 63.269 62.300 0.070 0.000 1.049 109 V CB -0.488 31.389 31.823 0.090 0.000 0.662 109 V HN 0.205 nan 8.190 nan 0.000 0.455 110 L N -0.050 121.169 121.223 -0.006 0.000 2.046 110 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 110 L C 2.350 179.190 176.870 -0.050 0.000 1.077 110 L CA 1.807 56.614 54.840 -0.056 0.000 0.747 110 L CB -0.537 41.458 42.059 -0.107 0.000 0.896 110 L HN 0.127 nan 8.230 nan 0.000 0.432 111 V N -1.058 118.872 119.914 0.026 0.000 2.343 111 V HA -0.342 3.777 4.120 -0.002 0.000 0.247 111 V C 2.598 178.668 176.094 -0.039 0.000 1.051 111 V CA 1.888 64.221 62.300 0.056 0.000 1.036 111 V CB -0.754 31.198 31.823 0.214 0.000 0.654 111 V HN 0.647 nan 8.190 nan 0.000 0.451 112 C N -0.888 118.416 119.300 0.007 0.000 2.422 112 C HA -0.071 4.388 4.460 -0.002 0.000 0.279 112 C C 2.709 177.668 174.990 -0.052 0.000 1.305 112 C CA 0.407 59.420 59.018 -0.008 0.000 1.757 112 C CB -0.966 26.779 27.740 0.008 0.000 1.962 112 C HN 0.429 nan 8.230 nan 0.000 0.499 113 V N 1.052 120.919 119.914 -0.078 0.000 2.307 113 V HA -0.179 3.940 4.120 -0.002 0.000 0.245 113 V C 2.402 178.411 176.094 -0.142 0.000 1.045 113 V CA 1.748 64.010 62.300 -0.064 0.000 1.024 113 V CB -0.544 31.211 31.823 -0.113 0.000 0.651 113 V HN 0.549 nan 8.190 nan 0.000 0.449 114 L N 0.147 121.187 121.223 -0.305 0.000 2.083 114 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 114 L C 2.695 179.254 176.870 -0.518 0.000 1.083 114 L CA 1.542 56.124 54.840 -0.431 0.000 0.752 114 L CB -0.795 40.854 42.059 -0.684 0.000 0.899 114 L HN 0.369 nan 8.230 nan 0.000 0.433 115 A N -1.136 121.333 122.820 -0.586 0.000 1.933 115 A HA -0.264 4.055 4.320 -0.002 0.000 0.218 115 A C 2.258 179.841 177.584 -0.003 0.000 1.175 115 A CA 1.545 53.415 52.037 -0.280 0.000 0.628 115 A CB -0.885 18.103 19.000 -0.019 0.000 0.814 115 A HN 0.515 nan 8.150 nan 0.000 0.444 116 H N -1.771 117.249 119.070 -0.082 0.000 2.389 116 H HA -0.128 4.428 4.556 -0.001 0.000 0.299 116 H C 1.982 177.263 175.328 -0.078 0.000 1.081 116 H CA 1.655 57.677 56.048 -0.043 0.000 1.345 116 H CB -0.088 29.671 29.762 -0.006 0.000 1.393 116 H HN 0.697 nan 8.280 nan 0.000 0.520 117 H N -1.197 117.685 119.070 -0.314 0.000 2.372 117 H HA -0.077 4.478 4.556 -0.002 0.000 0.301 117 H C 1.398 176.365 175.328 -0.602 0.000 1.065 117 H CA 1.053 56.761 56.048 -0.567 0.000 1.364 117 H CB 0.167 29.483 29.762 -0.745 0.000 1.406 117 H HN 0.329 nan 8.280 nan 0.000 0.521 118 F N 0.300 120.230 119.950 -0.033 0.000 2.749 118 F HA 0.175 4.701 4.527 -0.002 0.000 0.300 118 F C 1.875 177.690 175.800 0.025 0.000 1.103 118 F CA 0.525 58.521 58.000 -0.006 0.000 1.342 118 F CB 0.036 39.050 39.000 0.024 0.000 1.098 118 F HN 0.221 nan 8.300 nan 0.000 0.586 119 G N 1.924 110.810 108.800 0.144 0.000 2.634 119 G HA2 -0.447 3.512 3.960 -0.002 0.000 0.309 119 G HA3 -0.447 3.512 3.960 -0.002 0.000 0.309 119 G C 1.531 176.541 174.900 0.183 0.000 1.265 119 G CA 0.765 45.938 45.100 0.121 0.000 0.998 119 G HN 0.283 nan 8.290 nan 0.000 0.551 120 K N 1.257 121.736 120.400 0.131 0.000 2.160 120 K HA -0.143 4.177 4.320 -0.002 0.000 0.206 120 K C 2.047 178.733 176.600 0.143 0.000 1.047 120 K CA 2.319 58.678 56.287 0.120 0.000 0.930 120 K CB -0.556 31.991 32.500 0.078 0.000 0.720 120 K HN 0.746 nan 8.250 nan 0.000 0.450 121 E N -0.083 120.222 120.200 0.176 0.000 2.267 121 E HA -0.122 4.227 4.350 -0.002 0.000 0.197 121 E C -0.438 176.278 176.600 0.194 0.000 0.998 121 E CA 0.227 56.722 56.400 0.159 0.000 0.830 121 E CB -0.076 29.727 29.700 0.170 0.000 0.751 121 E HN 0.264 nan 8.360 nan 0.000 0.491 122 F N 2.022 122.016 119.950 0.073 0.000 2.451 122 F HA 0.120 4.646 4.527 -0.002 0.000 0.356 122 F C 0.094 175.926 175.800 0.053 0.000 1.178 122 F CA -0.544 57.487 58.000 0.052 0.000 1.210 122 F CB -0.002 39.053 39.000 0.092 0.000 1.504 122 F HN -0.219 nan 8.300 nan 0.000 0.598 123 T N 3.080 117.566 114.554 -0.113 0.000 2.882 123 T HA 0.300 4.649 4.350 -0.002 0.000 0.287 123 T C -1.720 172.869 174.700 -0.186 0.000 1.014 123 T CA -1.723 60.321 62.100 -0.094 0.000 1.049 123 T CB 1.341 70.176 68.868 -0.055 0.000 1.001 123 T HN 0.203 nan 8.240 nan 0.000 0.525 124 P HA -0.080 nan 4.420 nan 0.000 0.217 124 P C -1.488 175.745 177.300 -0.112 0.000 1.162 124 P CA 1.548 64.595 63.100 -0.088 0.000 0.901 124 P CB -1.245 30.435 31.700 -0.032 0.000 0.793 125 P HA -0.072 nan 4.420 nan 0.000 0.219 125 P C 1.660 178.898 177.300 -0.103 0.000 1.150 125 P CA 0.885 63.940 63.100 -0.075 0.000 0.814 125 P CB -0.370 31.301 31.700 -0.049 0.000 0.787 126 V N 0.007 119.822 119.914 -0.166 0.000 2.358 126 V HA -0.262 3.857 4.120 -0.002 0.000 0.246 126 V C 2.709 178.644 176.094 -0.265 0.000 1.047 126 V CA 1.886 64.082 62.300 -0.173 0.000 1.035 126 V CB -1.124 30.567 31.823 -0.220 0.000 0.658 126 V HN 0.191 nan 8.190 nan 0.000 0.452 127 Q N 0.070 119.520 119.800 -0.584 0.000 2.061 127 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 127 Q C 2.235 178.207 176.000 -0.047 0.000 0.984 127 Q CA 2.150 57.676 55.803 -0.462 0.000 0.846 127 Q CB -0.309 28.210 28.738 -0.364 0.000 0.902 127 Q HN 0.615 nan 8.270 nan 0.000 0.421 128 A N 0.713 123.500 122.820 -0.056 0.000 1.940 128 A HA -0.146 4.173 4.320 -0.002 0.000 0.219 128 A C 2.248 179.845 177.584 0.022 0.000 1.176 128 A CA 1.794 53.833 52.037 0.002 0.000 0.631 128 A CB -0.891 18.102 19.000 -0.012 0.000 0.814 128 A HN 0.590 nan 8.150 nan 0.000 0.446 129 A N -1.715 121.109 122.820 0.007 0.000 1.897 129 A HA -0.009 4.310 4.320 -0.002 0.000 0.215 129 A C 2.065 179.629 177.584 -0.033 0.000 1.181 129 A CA 1.353 53.371 52.037 -0.032 0.000 0.620 129 A CB -0.753 18.204 19.000 -0.072 0.000 0.821 129 A HN 0.553 nan 8.150 nan 0.000 0.443 130 Y N 0.461 120.793 120.300 0.054 0.000 2.274 130 Y HA -0.226 4.323 4.550 -0.002 0.000 0.290 130 Y C 2.862 178.841 175.900 0.132 0.000 1.145 130 Y CA 1.769 59.956 58.100 0.145 0.000 1.203 130 Y CB -0.031 38.608 38.460 0.299 0.000 0.984 130 Y HN 0.330 nan 8.280 nan 0.000 0.533 131 Q N 0.446 120.381 119.800 0.225 0.000 2.084 131 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 131 Q C 2.072 178.131 176.000 0.099 0.000 0.978 131 Q CA 1.472 57.370 55.803 0.160 0.000 0.844 131 Q CB -0.341 28.469 28.738 0.120 0.000 0.898 131 Q HN 0.504 nan 8.270 nan 0.000 0.426 132 K N 0.050 120.484 120.400 0.057 0.000 2.057 132 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 132 K C 2.221 178.822 176.600 0.002 0.000 1.049 132 K CA 1.243 57.543 56.287 0.022 0.000 0.931 132 K CB -0.074 32.424 32.500 -0.003 0.000 0.714 132 K HN -0.012 nan 8.250 nan 0.000 0.440 133 V N 1.244 121.146 119.914 -0.020 0.000 2.307 133 V HA -0.223 3.896 4.120 -0.002 0.000 0.245 133 V C 2.354 178.464 176.094 0.028 0.000 1.045 133 V CA 1.915 64.179 62.300 -0.061 0.000 1.024 133 V CB -0.536 31.180 31.823 -0.178 0.000 0.651 133 V HN 0.265 nan 8.190 nan 0.000 0.449 134 V N -0.669 119.336 119.914 0.152 0.000 2.515 134 V HA -0.096 4.023 4.120 -0.002 0.000 0.250 134 V C 2.426 178.581 176.094 0.101 0.000 1.058 134 V CA 1.828 64.251 62.300 0.205 0.000 1.064 134 V CB -1.230 30.735 31.823 0.236 0.000 0.675 134 V HN 0.375 nan 8.190 nan 0.000 0.461 135 A N 1.349 124.211 122.820 0.069 0.000 1.898 135 A HA 0.111 4.430 4.320 -0.002 0.000 0.216 135 A C 2.376 179.967 177.584 0.010 0.000 1.181 135 A CA 1.790 53.852 52.037 0.041 0.000 0.620 135 A CB -1.409 17.614 19.000 0.038 0.000 0.819 135 A HN 0.692 nan 8.150 nan 0.000 0.442 136 G N -0.828 107.967 108.800 -0.008 0.000 2.403 136 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.216 136 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.216 136 G C 1.468 176.331 174.900 -0.061 0.000 1.154 136 G CA 1.105 46.186 45.100 -0.031 0.000 0.784 136 G HN 0.289 nan 8.290 nan 0.000 0.538 137 V N 1.392 121.253 119.914 -0.088 0.000 2.358 137 V HA -0.071 4.048 4.120 -0.002 0.000 0.246 137 V C 3.290 179.228 176.094 -0.261 0.000 1.047 137 V CA 1.888 64.065 62.300 -0.205 0.000 1.035 137 V CB -0.577 31.113 31.823 -0.222 0.000 0.658 137 V HN 0.449 nan 8.190 nan 0.000 0.452 138 A N 0.386 123.139 122.820 -0.112 0.000 1.933 138 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 138 A C 2.019 179.579 177.584 -0.039 0.000 1.175 138 A CA 1.967 53.972 52.037 -0.054 0.000 0.628 138 A CB -0.596 18.449 19.000 0.074 0.000 0.814 138 A HN 0.593 nan 8.150 nan 0.000 0.444 139 N N 0.323 119.007 118.700 -0.027 0.000 2.331 139 N HA -0.030 4.710 4.740 -0.002 0.000 0.180 139 N C 1.787 177.308 175.510 0.018 0.000 1.019 139 N CA 1.317 54.370 53.050 0.005 0.000 0.881 139 N CB -0.464 38.028 38.487 0.008 0.000 0.972 139 N HN 0.480 nan 8.380 nan 0.000 0.435 140 A N 0.867 123.665 122.820 -0.037 0.000 1.929 140 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 140 A C 2.256 179.853 177.584 0.021 0.000 1.176 140 A CA 0.716 52.762 52.037 0.014 0.000 0.628 140 A CB -0.593 18.440 19.000 0.055 0.000 0.816 140 A HN 0.188 nan 8.150 nan 0.000 0.444 141 L N -0.909 120.162 121.223 -0.253 0.000 2.291 141 L HA -0.069 4.270 4.340 -0.002 0.000 0.214 141 L C 2.551 179.434 176.870 0.022 0.000 1.120 141 L CA 0.779 55.394 54.840 -0.375 0.000 0.799 141 L CB -0.140 41.187 42.059 -1.221 0.000 0.925 141 L HN 0.415 nan 8.230 nan 0.000 0.446 142 A N -1.252 121.624 122.820 0.093 0.000 2.275 142 A HA -0.081 4.238 4.320 -0.002 0.000 0.212 142 A C 1.841 179.573 177.584 0.246 0.000 1.201 142 A CA 0.445 52.537 52.037 0.093 0.000 0.843 142 A CB -0.714 18.250 19.000 -0.060 0.000 0.873 142 A HN 0.609 nan 8.150 nan 0.000 0.492 143 H N -0.818 118.351 119.070 0.166 0.000 2.482 143 H HA 0.162 4.717 4.556 -0.002 0.000 0.286 143 H C 1.075 176.513 175.328 0.182 0.000 1.017 143 H CA 1.409 57.539 56.048 0.137 0.000 1.322 143 H CB 0.176 29.988 29.762 0.082 0.000 1.426 143 H HN 0.093 nan 8.280 nan 0.000 0.546 144 K N 0.848 121.066 120.400 -0.305 0.000 2.476 144 K HA 0.024 4.343 4.320 -0.002 0.000 0.196 144 K C -0.719 175.922 176.600 0.069 0.000 1.025 144 K CA -0.139 56.015 56.287 -0.222 0.000 1.138 144 K CB -0.290 32.087 32.500 -0.205 0.000 0.860 144 K HN 0.341 nan 8.250 nan 0.000 0.515 145 Y N 1.584 121.877 120.300 -0.011 0.000 2.411 145 Y HA 0.059 4.608 4.550 -0.002 0.000 0.333 145 Y C 1.120 177.038 175.900 0.030 0.000 1.186 145 Y CA -0.097 57.989 58.100 -0.023 0.000 1.381 145 Y CB 0.474 38.931 38.460 -0.005 0.000 1.273 145 Y HN 0.294 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.130 119.070 0.099 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.770 29.762 0.014 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496