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 1a0z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.354 176.300 0.090 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 H N 4.584 123.632 119.070 -0.037 0.000 2.718 2 H HA 0.566 5.122 4.556 -0.000 0.000 0.295 2 H C -1.405 173.898 175.328 -0.042 0.000 1.051 2 H CA -0.424 55.603 56.048 -0.036 0.000 1.260 2 H CB 1.095 30.841 29.762 -0.027 0.000 1.403 2 H HN 0.571 nan 8.280 nan 0.000 0.488 3 L N 5.683 126.675 121.223 -0.385 0.000 2.276 3 L HA 0.147 4.487 4.340 -0.000 0.000 0.286 3 L C 0.976 177.517 176.870 -0.548 0.000 1.024 3 L CA -0.659 53.947 54.840 -0.389 0.000 0.826 3 L CB 1.643 43.578 42.059 -0.207 0.000 1.211 3 L HN 0.685 nan 8.230 nan 0.000 0.422 4 T N 0.440 114.688 114.554 -0.511 0.000 2.791 4 T HA 0.090 4.440 4.350 -0.000 0.000 0.323 4 T C -1.722 172.879 174.700 -0.166 0.000 1.082 4 T CA -1.044 60.873 62.100 -0.306 0.000 1.084 4 T CB 0.707 69.469 68.868 -0.178 0.000 0.992 4 T HN 0.341 nan 8.240 nan 0.000 0.547 5 P HA -0.067 nan 4.420 nan 0.000 0.219 5 P C 1.071 178.333 177.300 -0.062 0.000 1.146 5 P CA 1.004 64.070 63.100 -0.058 0.000 0.808 5 P CB 0.044 31.727 31.700 -0.029 0.000 0.779 6 E N -0.039 120.121 120.200 -0.066 0.000 2.051 6 E HA -0.121 4.229 4.350 -0.000 0.000 0.189 6 E C 1.906 178.463 176.600 -0.071 0.000 0.979 6 E CA 1.075 57.441 56.400 -0.057 0.000 0.803 6 E CB -1.155 28.516 29.700 -0.050 0.000 0.761 6 E HN 0.376 nan 8.360 nan 0.000 0.451 7 E N 0.912 121.053 120.200 -0.099 0.000 2.110 7 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 7 E C 1.974 178.498 176.600 -0.128 0.000 0.988 7 E CA 1.094 57.424 56.400 -0.117 0.000 0.804 7 E CB -0.093 29.516 29.700 -0.151 0.000 0.745 7 E HN 0.087 nan 8.360 nan 0.000 0.458 8 K N 0.527 120.853 120.400 -0.125 0.000 2.026 8 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 8 K C 2.306 178.856 176.600 -0.084 0.000 1.048 8 K CA 1.605 57.821 56.287 -0.118 0.000 0.929 8 K CB 0.048 32.489 32.500 -0.098 0.000 0.713 8 K HN -0.051 nan 8.250 nan 0.000 0.439 9 S N 0.535 116.200 115.700 -0.059 0.000 2.356 9 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 9 S C 2.112 176.705 174.600 -0.012 0.000 1.032 9 S CA 1.183 59.365 58.200 -0.030 0.000 1.005 9 S CB -0.419 62.767 63.200 -0.024 0.000 0.867 9 S HN 0.461 nan 8.310 nan 0.000 0.449 10 A N 1.350 124.158 122.820 -0.021 0.000 1.908 10 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 10 A C 2.380 180.004 177.584 0.067 0.000 1.181 10 A CA 1.638 53.681 52.037 0.010 0.000 0.627 10 A CB -0.994 17.998 19.000 -0.012 0.000 0.818 10 A HN 0.344 nan 8.150 nan 0.000 0.445 11 V N -0.631 119.264 119.914 -0.032 0.000 2.307 11 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 11 V C 2.767 178.936 176.094 0.124 0.000 1.045 11 V CA 2.486 64.721 62.300 -0.107 0.000 1.024 11 V CB -1.090 30.471 31.823 -0.437 0.000 0.651 11 V HN 0.609 nan 8.190 nan 0.000 0.449 12 T N 0.203 114.794 114.554 0.061 0.000 2.708 12 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 12 T C 2.053 176.850 174.700 0.162 0.000 1.037 12 T CA 1.659 63.826 62.100 0.111 0.000 1.146 12 T CB -0.423 68.465 68.868 0.033 0.000 0.865 12 T HN 0.561 nan 8.240 nan 0.000 0.435 13 A N 0.958 123.842 122.820 0.108 0.000 1.883 13 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 13 A C 2.252 179.887 177.584 0.084 0.000 1.186 13 A CA 1.404 53.489 52.037 0.081 0.000 0.624 13 A CB -0.870 18.156 19.000 0.043 0.000 0.822 13 A HN 0.414 nan 8.150 nan 0.000 0.444 14 L N -1.501 119.787 121.223 0.108 0.000 2.093 14 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 14 L C 2.309 179.234 176.870 0.091 0.000 1.085 14 L CA 1.489 56.309 54.840 -0.034 0.000 0.755 14 L CB -0.403 41.622 42.059 -0.058 0.000 0.904 14 L HN 0.691 nan 8.230 nan 0.000 0.435 15 W N 0.210 121.595 121.300 0.142 0.000 2.392 15 W HA -0.137 4.523 4.660 -0.000 0.000 0.279 15 W C 1.888 178.493 176.519 0.143 0.000 1.225 15 W CA 1.277 58.737 57.345 0.193 0.000 1.233 15 W CB -0.287 29.316 29.460 0.239 0.000 1.122 15 W HN 0.375 nan 8.180 nan 0.000 0.561 16 G N 0.419 109.315 108.800 0.160 0.000 2.509 16 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 16 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 16 G C 1.453 176.371 174.900 0.029 0.000 1.124 16 G CA 0.510 45.659 45.100 0.082 0.000 0.776 16 G HN 0.238 nan 8.290 nan 0.000 0.547 17 K N -0.263 120.166 120.400 0.049 0.000 2.358 17 K HA 0.246 4.566 4.320 -0.000 0.000 0.197 17 K C -0.068 176.610 176.600 0.129 0.000 1.025 17 K CA -0.273 56.091 56.287 0.128 0.000 1.104 17 K CB 1.189 33.866 32.500 0.294 0.000 0.855 17 K HN 0.105 nan 8.250 nan 0.000 0.531 18 V N 2.555 122.421 119.914 -0.081 0.000 2.546 18 V HA 0.058 4.178 4.120 -0.000 0.000 0.284 18 V C 0.001 175.909 176.094 -0.310 0.000 1.050 18 V CA -0.825 61.315 62.300 -0.266 0.000 0.981 18 V CB 1.171 32.513 31.823 -0.802 0.000 0.990 18 V HN 0.198 nan 8.190 nan 0.000 0.474 19 N N 4.532 123.068 118.700 -0.273 0.000 2.558 19 N HA 0.156 4.896 4.740 -0.000 0.000 0.233 19 N C 0.709 176.090 175.510 -0.216 0.000 1.038 19 N CA -0.031 52.896 53.050 -0.205 0.000 0.934 19 N CB 1.381 39.765 38.487 -0.171 0.000 1.175 19 N HN 0.361 nan 8.380 nan 0.000 0.512 20 V N 3.161 122.973 119.914 -0.170 0.000 2.278 20 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 20 V C 1.442 177.508 176.094 -0.047 0.000 1.062 20 V CA 1.985 64.241 62.300 -0.073 0.000 1.038 20 V CB -0.411 31.449 31.823 0.061 0.000 0.646 20 V HN 0.603 nan 8.190 nan 0.000 0.447 21 D N -0.546 119.826 120.400 -0.046 0.000 2.103 21 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 21 D C 2.257 178.515 176.300 -0.069 0.000 0.997 21 D CA 1.856 55.831 54.000 -0.041 0.000 0.833 21 D CB -0.339 40.440 40.800 -0.036 0.000 0.961 21 D HN 0.601 nan 8.370 nan 0.000 0.447 22 E N 0.416 120.552 120.200 -0.107 0.000 2.051 22 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 22 E C 2.124 178.633 176.600 -0.153 0.000 0.991 22 E CA 0.964 57.283 56.400 -0.135 0.000 0.799 22 E CB 0.015 29.608 29.700 -0.177 0.000 0.748 22 E HN 0.082 nan 8.360 nan 0.000 0.449 23 V N 0.893 120.695 119.914 -0.187 0.000 2.427 23 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 23 V C 2.500 178.537 176.094 -0.095 0.000 1.051 23 V CA 1.796 63.989 62.300 -0.178 0.000 1.048 23 V CB -0.868 30.817 31.823 -0.230 0.000 0.666 23 V HN 0.479 nan 8.190 nan 0.000 0.456 24 G N 0.210 108.974 108.800 -0.059 0.000 2.421 24 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 24 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 24 G C 1.640 176.519 174.900 -0.036 0.000 1.171 24 G CA 0.932 46.016 45.100 -0.026 0.000 0.775 24 G HN 0.573 nan 8.290 nan 0.000 0.543 25 G N 0.033 108.806 108.800 -0.045 0.000 2.422 25 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.218 25 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.218 25 G C 1.636 176.507 174.900 -0.048 0.000 1.146 25 G CA 0.983 46.057 45.100 -0.042 0.000 0.769 25 G HN 0.400 nan 8.290 nan 0.000 0.547 26 E N 0.505 120.669 120.200 -0.061 0.000 2.072 26 E HA -0.032 4.317 4.350 -0.000 0.000 0.191 26 E C 2.941 179.509 176.600 -0.053 0.000 0.985 26 E CA 0.893 57.257 56.400 -0.059 0.000 0.801 26 E CB -0.141 29.518 29.700 -0.069 0.000 0.750 26 E HN 0.347 nan 8.360 nan 0.000 0.452 27 A N 1.164 123.953 122.820 -0.051 0.000 1.855 27 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 27 A C 2.219 179.790 177.584 -0.022 0.000 1.191 27 A CA 1.057 53.070 52.037 -0.040 0.000 0.613 27 A CB -0.710 18.261 19.000 -0.048 0.000 0.829 27 A HN 0.243 nan 8.150 nan 0.000 0.442 28 L N 0.107 121.319 121.223 -0.019 0.000 2.079 28 L HA -0.057 4.283 4.340 -0.000 0.000 0.210 28 L C 2.415 179.266 176.870 -0.033 0.000 1.081 28 L CA 2.175 57.008 54.840 -0.011 0.000 0.752 28 L CB -0.782 41.276 42.059 -0.002 0.000 0.896 28 L HN 0.341 nan 8.230 nan 0.000 0.433 29 G N -1.171 107.606 108.800 -0.039 0.000 2.402 29 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 29 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 29 G C 1.768 176.636 174.900 -0.054 0.000 1.162 29 G CA 0.665 45.738 45.100 -0.045 0.000 0.777 29 G HN 0.342 nan 8.290 nan 0.000 0.539 30 R N -0.648 119.817 120.500 -0.057 0.000 2.092 30 R HA 0.040 4.380 4.340 -0.000 0.000 0.231 30 R C 2.477 178.729 176.300 -0.080 0.000 1.119 30 R CA 0.909 56.961 56.100 -0.080 0.000 0.970 30 R CB -0.463 29.787 30.300 -0.084 0.000 0.864 30 R HN 0.360 nan 8.270 nan 0.000 0.440 31 L N 0.765 121.976 121.223 -0.021 0.000 1.990 31 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 31 L C 1.787 178.645 176.870 -0.020 0.000 1.072 31 L CA 1.758 56.625 54.840 0.045 0.000 0.755 31 L CB -0.421 41.687 42.059 0.080 0.000 0.889 31 L HN 0.092 nan 8.230 nan 0.000 0.432 32 L N -1.378 119.827 121.223 -0.031 0.000 2.191 32 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 32 L C 2.307 179.126 176.870 -0.085 0.000 1.103 32 L CA 1.212 56.031 54.840 -0.036 0.000 0.769 32 L CB -0.840 41.207 42.059 -0.021 0.000 0.908 32 L HN 0.149 nan 8.230 nan 0.000 0.438 33 V N -2.094 117.752 119.914 -0.114 0.000 2.426 33 V HA -0.100 4.020 4.120 -0.000 0.000 0.242 33 V C 2.237 178.194 176.094 -0.228 0.000 1.036 33 V CA 0.941 63.159 62.300 -0.136 0.000 1.044 33 V CB 0.089 31.845 31.823 -0.112 0.000 0.688 33 V HN 0.154 nan 8.190 nan 0.000 0.462 34 V N -1.247 118.456 119.914 -0.353 0.000 2.453 34 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 34 V C 0.714 176.280 176.094 -0.880 0.000 1.048 34 V CA 1.327 63.246 62.300 -0.636 0.000 1.049 34 V CB -0.586 30.766 31.823 -0.785 0.000 0.672 34 V HN 0.621 nan 8.190 nan 0.000 0.457 35 Y N 0.113 120.154 120.300 -0.430 0.000 2.748 35 Y HA 0.395 4.945 4.550 -0.000 0.000 0.359 35 Y C -1.710 173.622 175.900 -0.947 0.000 1.030 35 Y CA -3.034 54.439 58.100 -1.045 0.000 1.169 35 Y CB 0.372 38.161 38.460 -1.119 0.000 1.127 35 Y HN 0.120 nan 8.280 nan 0.000 0.644 36 P HA -0.202 nan 4.420 nan 0.000 0.220 36 P C 1.130 178.414 177.300 -0.026 0.000 1.144 36 P CA 1.610 64.631 63.100 -0.131 0.000 0.800 36 P CB -0.049 31.651 31.700 0.001 0.000 0.772 37 W N 0.999 122.357 121.300 0.096 0.000 2.465 37 W HA -0.071 4.588 4.660 -0.000 0.000 0.268 37 W C 1.655 178.204 176.519 0.051 0.000 1.242 37 W CA 1.499 58.871 57.345 0.044 0.000 1.248 37 W CB -2.487 26.989 29.460 0.028 0.000 1.118 37 W HN -0.043 nan 8.180 nan 0.000 0.587 38 T N -1.221 113.262 114.554 -0.119 0.000 3.051 38 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 38 T C 1.426 176.288 174.700 0.270 0.000 1.127 38 T CA 1.441 63.620 62.100 0.132 0.000 1.107 38 T CB -0.555 68.361 68.868 0.080 0.000 0.898 38 T HN 0.504 nan 8.240 nan 0.000 0.517 39 Q N 1.041 120.934 119.800 0.156 0.000 2.436 39 Q HA -0.019 4.321 4.340 -0.000 0.000 0.209 39 Q C 2.463 178.487 176.000 0.039 0.000 0.965 39 Q CA 0.778 56.699 55.803 0.197 0.000 0.910 39 Q CB -0.340 28.467 28.738 0.114 0.000 0.980 39 Q HN 0.771 nan 8.270 nan 0.000 0.491 40 R N 0.119 120.541 120.500 -0.131 0.000 2.170 40 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 40 R C 0.998 176.981 176.300 -0.527 0.000 1.145 40 R CA 1.541 57.426 56.100 -0.359 0.000 0.984 40 R CB -0.486 29.498 30.300 -0.527 0.000 0.869 40 R HN 0.193 nan 8.270 nan 0.000 0.455 41 F N -0.184 119.528 119.950 -0.397 0.000 2.789 41 F HA 0.220 4.747 4.527 -0.000 0.000 0.300 41 F C 0.442 175.696 175.800 -0.909 0.000 1.132 41 F CA 0.070 57.632 58.000 -0.730 0.000 1.404 41 F CB 0.305 38.628 39.000 -1.128 0.000 1.114 41 F HN -0.112 nan 8.300 nan 0.000 0.584 42 F N -0.288 119.536 119.950 -0.211 0.000 2.879 42 F HA 0.277 4.804 4.527 -0.000 0.000 0.354 42 F C 1.331 176.940 175.800 -0.319 0.000 1.291 42 F CA -0.884 56.763 58.000 -0.589 0.000 1.238 42 F CB -0.439 38.009 39.000 -0.920 0.000 1.005 42 F HN -0.136 nan 8.300 nan 0.000 0.508 43 E N 0.116 120.286 120.200 -0.050 0.000 2.118 43 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 43 E C 2.149 178.800 176.600 0.084 0.000 0.992 43 E CA 1.696 58.106 56.400 0.016 0.000 0.804 43 E CB -0.281 29.413 29.700 -0.010 0.000 0.741 43 E HN 0.459 nan 8.360 nan 0.000 0.458 44 S N 0.036 115.803 115.700 0.112 0.000 2.561 44 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 44 S C 1.574 176.396 174.600 0.369 0.000 0.977 44 S CA 0.040 58.361 58.200 0.202 0.000 0.926 44 S CB -0.286 63.028 63.200 0.190 0.000 0.769 44 S HN 0.008 nan 8.310 nan 0.000 0.533 45 F N 2.594 122.600 119.950 0.094 0.000 2.456 45 F HA 0.392 4.919 4.527 -0.000 0.000 0.298 45 F C 1.979 177.805 175.800 0.044 0.000 1.104 45 F CA -0.150 57.892 58.000 0.068 0.000 1.435 45 F CB -0.836 38.205 39.000 0.069 0.000 1.078 45 F HN 0.532 nan 8.300 nan 0.000 0.546 46 G N -0.181 108.761 108.800 0.236 0.000 2.408 46 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.204 46 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.204 46 G C -1.163 173.804 174.900 0.112 0.000 1.186 46 G CA -0.431 44.749 45.100 0.134 0.000 1.139 46 G HN 0.152 nan 8.290 nan 0.000 0.563 47 D N 0.763 121.211 120.400 0.079 0.000 2.317 47 D HA 0.545 5.185 4.640 -0.000 0.000 0.252 47 D C 1.126 177.463 176.300 0.061 0.000 1.174 47 D CA -0.036 54.000 54.000 0.059 0.000 0.866 47 D CB 0.462 41.286 40.800 0.039 0.000 1.127 47 D HN 0.436 nan 8.370 nan 0.000 0.467 48 L N 3.255 124.513 121.223 0.059 0.000 3.202 48 L HA 0.112 4.452 4.340 -0.000 0.000 0.278 48 L C 1.728 178.617 176.870 0.031 0.000 1.268 48 L CA -0.170 54.701 54.840 0.052 0.000 1.034 48 L CB 0.188 42.291 42.059 0.074 0.000 1.407 48 L HN 0.434 nan 8.230 nan 0.000 0.581 49 S N -1.109 114.607 115.700 0.027 0.000 2.453 49 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 49 S C 1.014 175.619 174.600 0.008 0.000 1.005 49 S CA 0.829 59.040 58.200 0.018 0.000 0.949 49 S CB -0.276 62.935 63.200 0.018 0.000 0.774 49 S HN 0.476 nan 8.310 nan 0.000 0.510 50 T N -2.535 112.022 114.554 0.005 0.000 2.906 50 T HA 0.591 4.941 4.350 -0.000 0.000 0.295 50 T C -2.525 172.168 174.700 -0.012 0.000 1.061 50 T CA -1.910 60.187 62.100 -0.005 0.000 1.000 50 T CB 1.933 70.798 68.868 -0.004 0.000 1.103 50 T HN -0.163 nan 8.240 nan 0.000 0.486 51 P HA -0.093 nan 4.420 nan 0.000 0.216 51 P C 0.944 178.228 177.300 -0.026 0.000 1.153 51 P CA 1.217 64.297 63.100 -0.032 0.000 0.858 51 P CB 0.051 31.726 31.700 -0.042 0.000 0.789 52 D N -0.327 120.061 120.400 -0.020 0.000 2.117 52 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 52 D C 2.100 178.393 176.300 -0.012 0.000 0.987 52 D CA 1.614 55.604 54.000 -0.017 0.000 0.829 52 D CB -0.696 40.095 40.800 -0.014 0.000 0.961 52 D HN 0.091 nan 8.370 nan 0.000 0.460 53 A N 0.756 123.573 122.820 -0.006 0.000 1.877 53 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 53 A C 2.579 180.166 177.584 0.005 0.000 1.186 53 A CA 1.366 53.404 52.037 0.002 0.000 0.620 53 A CB -0.778 18.227 19.000 0.010 0.000 0.822 53 A HN 0.140 nan 8.150 nan 0.000 0.443 54 V N 0.124 120.039 119.914 0.002 0.000 2.237 54 V HA -0.285 3.835 4.120 -0.000 0.000 0.245 54 V C 2.685 178.772 176.094 -0.011 0.000 1.046 54 V CA 2.058 64.359 62.300 0.002 0.000 1.007 54 V CB -0.709 31.108 31.823 -0.009 0.000 0.638 54 V HN 0.513 nan 8.190 nan 0.000 0.445 55 M N 0.593 120.180 119.600 -0.021 0.000 2.202 55 M HA -0.064 4.415 4.480 -0.000 0.000 0.262 55 M C 2.055 178.339 176.300 -0.028 0.000 1.063 55 M CA 1.981 57.264 55.300 -0.029 0.000 1.097 55 M CB -1.619 30.962 32.600 -0.033 0.000 1.382 55 M HN 0.463 nan 8.290 nan 0.000 0.413 56 G N -0.110 108.676 108.800 -0.022 0.000 3.088 56 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.217 56 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.217 56 G C 0.568 175.451 174.900 -0.027 0.000 1.159 56 G CA -0.292 44.794 45.100 -0.024 0.000 0.760 56 G HN 0.385 nan 8.290 nan 0.000 0.550 57 N N 1.152 119.838 118.700 -0.024 0.000 2.475 57 N HA 0.128 4.868 4.740 -0.000 0.000 0.267 57 N C -1.687 173.781 175.510 -0.071 0.000 1.169 57 N CA -1.329 51.701 53.050 -0.034 0.000 0.947 57 N CB 2.273 40.758 38.487 -0.002 0.000 1.061 57 N HN -0.106 nan 8.380 nan 0.000 0.466 58 P HA 0.046 nan 4.420 nan 0.000 0.222 58 P C 0.695 177.886 177.300 -0.183 0.000 1.153 58 P CA 1.098 64.134 63.100 -0.106 0.000 0.798 58 P CB 0.474 32.124 31.700 -0.082 0.000 0.796 59 K N -0.495 119.727 120.400 -0.297 0.000 2.097 59 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 59 K C 1.911 178.114 176.600 -0.662 0.000 1.050 59 K CA 0.965 56.865 56.287 -0.644 0.000 0.938 59 K CB -0.927 30.919 32.500 -1.091 0.000 0.718 59 K HN -0.072 nan 8.250 nan 0.000 0.442 60 V N 1.523 121.241 119.914 -0.328 0.000 2.343 60 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 60 V C 1.883 177.951 176.094 -0.044 0.000 1.051 60 V CA 1.740 64.005 62.300 -0.057 0.000 1.036 60 V CB -0.331 31.499 31.823 0.012 0.000 0.654 60 V HN 0.272 nan 8.190 nan 0.000 0.451 61 K N 0.411 120.766 120.400 -0.075 0.000 2.026 61 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 61 K C 2.319 178.896 176.600 -0.039 0.000 1.048 61 K CA 1.521 57.776 56.287 -0.052 0.000 0.929 61 K CB -0.492 31.974 32.500 -0.056 0.000 0.713 61 K HN 0.455 nan 8.250 nan 0.000 0.439 62 A N 0.784 123.568 122.820 -0.060 0.000 1.902 62 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 62 A C 1.978 179.589 177.584 0.045 0.000 1.181 62 A CA 1.809 53.832 52.037 -0.023 0.000 0.623 62 A CB -0.745 18.222 19.000 -0.055 0.000 0.818 62 A HN 0.345 nan 8.150 nan 0.000 0.443 63 H N -0.325 118.726 119.070 -0.033 0.000 2.353 63 H HA -0.011 4.545 4.556 -0.000 0.000 0.300 63 H C 2.214 177.591 175.328 0.082 0.000 1.090 63 H CA 1.633 57.732 56.048 0.086 0.000 1.327 63 H CB -0.573 29.328 29.762 0.233 0.000 1.383 63 H HN 0.358 nan 8.280 nan 0.000 0.508 64 G N 0.291 109.105 108.800 0.023 0.000 2.442 64 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 64 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 64 G C 1.664 176.547 174.900 -0.029 0.000 1.141 64 G CA 0.856 45.941 45.100 -0.024 0.000 0.763 64 G HN 0.378 nan 8.290 nan 0.000 0.554 65 K N 0.044 120.436 120.400 -0.014 0.000 2.025 65 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 65 K C 2.487 179.100 176.600 0.022 0.000 1.049 65 K CA 1.164 57.456 56.287 0.009 0.000 0.933 65 K CB -0.142 32.364 32.500 0.010 0.000 0.714 65 K HN 0.186 nan 8.250 nan 0.000 0.438 66 K N 0.780 121.174 120.400 -0.010 0.000 2.026 66 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 66 K C 2.041 178.643 176.600 0.004 0.000 1.048 66 K CA 1.258 57.547 56.287 0.003 0.000 0.929 66 K CB -0.016 32.479 32.500 -0.009 0.000 0.713 66 K HN -0.068 nan 8.250 nan 0.000 0.439 67 V N 1.302 121.157 119.914 -0.098 0.000 2.261 67 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 67 V C 2.235 178.397 176.094 0.113 0.000 1.047 67 V CA 1.539 63.827 62.300 -0.021 0.000 1.015 67 V CB -0.318 31.437 31.823 -0.113 0.000 0.642 67 V HN 0.297 nan 8.190 nan 0.000 0.446 68 L N 0.608 121.902 121.223 0.117 0.000 2.376 68 L HA 0.054 4.394 4.340 -0.000 0.000 0.219 68 L C 2.285 179.358 176.870 0.338 0.000 1.133 68 L CA 1.661 56.648 54.840 0.244 0.000 0.816 68 L CB -0.891 41.277 42.059 0.181 0.000 0.933 68 L HN 0.329 nan 8.230 nan 0.000 0.449 69 G N -1.218 107.714 108.800 0.220 0.000 2.404 69 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.215 69 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.215 69 G C 1.659 176.693 174.900 0.222 0.000 1.174 69 G CA 0.668 45.892 45.100 0.207 0.000 0.780 69 G HN 0.491 nan 8.290 nan 0.000 0.537 70 A N 0.283 123.234 122.820 0.217 0.000 1.898 70 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 70 A C 2.160 179.931 177.584 0.312 0.000 1.181 70 A CA 1.500 53.679 52.037 0.236 0.000 0.620 70 A CB -0.564 18.592 19.000 0.260 0.000 0.819 70 A HN 0.379 nan 8.150 nan 0.000 0.442 71 F N 0.854 120.911 119.950 0.178 0.000 2.046 71 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 71 F C 2.749 178.570 175.800 0.035 0.000 1.123 71 F CA 2.055 60.121 58.000 0.111 0.000 1.199 71 F CB -0.545 38.479 39.000 0.041 0.000 0.972 71 F HN 0.233 nan 8.300 nan 0.000 0.474 72 S N 0.026 115.882 115.700 0.260 0.000 2.372 72 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 72 S C 1.772 176.380 174.600 0.013 0.000 1.044 72 S CA 2.047 60.355 58.200 0.179 0.000 1.050 72 S CB -0.668 62.851 63.200 0.532 0.000 0.901 72 S HN 0.525 nan 8.310 nan 0.000 0.447 73 D N 0.370 120.806 120.400 0.061 0.000 2.178 73 D HA 0.004 4.644 4.640 -0.000 0.000 0.201 73 D C 2.065 178.356 176.300 -0.014 0.000 0.980 73 D CA 1.184 55.201 54.000 0.029 0.000 0.842 73 D CB -0.991 39.827 40.800 0.029 0.000 0.948 73 D HN 0.533 nan 8.370 nan 0.000 0.472 74 G N 0.639 109.388 108.800 -0.086 0.000 2.422 74 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 74 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 74 G C 1.675 176.472 174.900 -0.172 0.000 1.140 74 G CA 0.095 45.130 45.100 -0.109 0.000 0.775 74 G HN 0.265 nan 8.290 nan 0.000 0.545 75 L N 0.575 121.599 121.223 -0.332 0.000 2.187 75 L HA -0.096 4.244 4.340 -0.000 0.000 0.213 75 L C 3.206 179.915 176.870 -0.268 0.000 1.100 75 L CA 0.867 55.485 54.840 -0.370 0.000 0.765 75 L CB -0.312 41.438 42.059 -0.514 0.000 0.904 75 L HN 0.335 nan 8.230 nan 0.000 0.437 76 A N -1.113 121.543 122.820 -0.273 0.000 2.119 76 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 76 A C 0.662 177.792 177.584 -0.757 0.000 1.152 76 A CA 0.825 52.591 52.037 -0.452 0.000 0.708 76 A CB -0.492 18.231 19.000 -0.462 0.000 0.805 76 A HN 0.547 nan 8.150 nan 0.000 0.460 77 H N -1.174 117.806 119.070 -0.149 0.000 2.624 77 H HA 0.371 4.927 4.556 -0.000 0.000 0.233 77 H C 0.706 175.958 175.328 -0.126 0.000 1.376 77 H CA -0.435 55.532 56.048 -0.136 0.000 1.137 77 H CB 0.133 29.793 29.762 -0.170 0.000 1.867 77 H HN 0.190 nan 8.280 nan 0.000 0.547 78 L N -0.008 121.170 121.223 -0.075 0.000 2.349 78 L HA -0.147 4.193 4.340 -0.000 0.000 0.220 78 L C 0.979 177.828 176.870 -0.035 0.000 1.130 78 L CA 1.090 55.888 54.840 -0.071 0.000 0.791 78 L CB 0.078 42.067 42.059 -0.116 0.000 0.918 78 L HN 0.489 nan 8.230 nan 0.000 0.444 79 D N -0.516 119.872 120.400 -0.020 0.000 2.323 79 D HA -0.062 4.578 4.640 -0.000 0.000 0.209 79 D C 0.682 176.977 176.300 -0.009 0.000 0.973 79 D CA 0.815 54.809 54.000 -0.010 0.000 0.874 79 D CB 0.053 40.847 40.800 -0.010 0.000 0.930 79 D HN 0.152 nan 8.370 nan 0.000 0.521 80 N N 0.208 118.907 118.700 -0.003 0.000 2.697 80 N HA 0.116 4.856 4.740 -0.000 0.000 0.253 80 N C 0.665 176.153 175.510 -0.037 0.000 1.604 80 N CA -0.061 52.974 53.050 -0.026 0.000 0.772 80 N CB 0.108 38.572 38.487 -0.038 0.000 1.267 80 N HN -0.120 nan 8.380 nan 0.000 0.510 81 L N 0.339 121.563 121.223 0.002 0.000 2.056 81 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 81 L C 2.069 179.017 176.870 0.130 0.000 1.078 81 L CA 1.060 55.960 54.840 0.100 0.000 0.749 81 L CB -0.091 42.039 42.059 0.118 0.000 0.901 81 L HN 0.373 nan 8.230 nan 0.000 0.433 82 K N -0.033 120.383 120.400 0.026 0.000 2.009 82 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 82 K C 2.062 178.669 176.600 0.011 0.000 1.049 82 K CA 1.586 57.868 56.287 -0.008 0.000 0.929 82 K CB -0.510 31.896 32.500 -0.156 0.000 0.714 82 K HN 0.390 nan 8.250 nan 0.000 0.440 83 G N -0.107 108.667 108.800 -0.042 0.000 2.402 83 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 83 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 83 G C 1.453 176.276 174.900 -0.128 0.000 1.162 83 G CA 1.260 46.322 45.100 -0.064 0.000 0.777 83 G HN 0.246 nan 8.290 nan 0.000 0.539 84 T N 0.763 115.185 114.554 -0.221 0.000 2.788 84 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 84 T C 1.633 176.037 174.700 -0.493 0.000 1.044 84 T CA 0.845 62.669 62.100 -0.459 0.000 1.139 84 T CB -0.242 68.229 68.868 -0.662 0.000 0.867 84 T HN 0.234 nan 8.240 nan 0.000 0.454 85 F N 0.651 120.552 119.950 -0.082 0.000 2.727 85 F HA 0.521 5.048 4.527 -0.000 0.000 0.302 85 F C 2.055 177.847 175.800 -0.012 0.000 1.097 85 F CA -0.743 57.221 58.000 -0.060 0.000 1.330 85 F CB -0.584 38.359 39.000 -0.094 0.000 1.084 85 F HN 0.071 nan 8.300 nan 0.000 0.578 86 A N 0.114 123.007 122.820 0.122 0.000 1.884 86 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 86 A C 2.344 179.992 177.584 0.106 0.000 1.197 86 A CA 2.761 54.870 52.037 0.120 0.000 0.637 86 A CB -1.249 17.794 19.000 0.072 0.000 0.827 86 A HN 0.307 nan 8.150 nan 0.000 0.450 87 T N 0.111 114.706 114.554 0.068 0.000 2.746 87 T HA -0.052 4.298 4.350 -0.000 0.000 0.267 87 T C 1.791 176.556 174.700 0.107 0.000 1.039 87 T CA 1.308 63.446 62.100 0.064 0.000 1.142 87 T CB -0.310 68.575 68.868 0.029 0.000 0.866 87 T HN 0.339 nan 8.240 nan 0.000 0.444 88 L N 0.702 122.021 121.223 0.160 0.000 2.141 88 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 88 L C 2.834 179.897 176.870 0.322 0.000 1.094 88 L CA 0.896 55.891 54.840 0.259 0.000 0.763 88 L CB -0.474 41.767 42.059 0.303 0.000 0.908 88 L HN 0.310 nan 8.230 nan 0.000 0.437 89 S N 0.078 115.911 115.700 0.222 0.000 2.348 89 S HA -0.218 4.252 4.470 -0.000 0.000 0.221 89 S C 1.741 176.432 174.600 0.150 0.000 1.033 89 S CA 1.614 59.951 58.200 0.229 0.000 1.010 89 S CB -0.049 63.290 63.200 0.232 0.000 0.891 89 S HN 0.477 nan 8.310 nan 0.000 0.442 90 E N 0.479 120.735 120.200 0.095 0.000 2.110 90 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 90 E C 2.093 178.680 176.600 -0.023 0.000 0.988 90 E CA 1.120 57.532 56.400 0.020 0.000 0.804 90 E CB -0.281 29.440 29.700 0.035 0.000 0.745 90 E HN 0.431 nan 8.360 nan 0.000 0.458 91 L N 0.577 121.813 121.223 0.021 0.000 2.017 91 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 91 L C 2.046 178.837 176.870 -0.132 0.000 1.073 91 L CA 1.968 56.779 54.840 -0.048 0.000 0.745 91 L CB -0.294 41.751 42.059 -0.022 0.000 0.894 91 L HN 0.068 nan 8.230 nan 0.000 0.432 92 H N -1.994 117.075 119.070 -0.002 0.000 2.387 92 H HA -0.205 4.351 4.556 -0.000 0.000 0.299 92 H C 2.353 177.621 175.328 -0.101 0.000 1.099 92 H CA 1.940 58.029 56.048 0.068 0.000 1.315 92 H CB -0.483 29.513 29.762 0.390 0.000 1.380 92 H HN 0.577 nan 8.280 nan 0.000 0.513 93 C N 0.358 119.453 119.300 -0.342 0.000 2.587 93 C HA -0.089 4.371 4.460 -0.000 0.000 0.282 93 C C 2.249 177.017 174.990 -0.371 0.000 1.277 93 C CA 1.078 59.673 59.018 -0.706 0.000 1.702 93 C CB -0.484 26.526 27.740 -1.218 0.000 2.113 93 C HN 0.552 nan 8.230 nan 0.000 0.490 94 D N 0.327 120.562 120.400 -0.275 0.000 2.183 94 D HA -0.041 4.599 4.640 -0.000 0.000 0.203 94 D C 2.222 178.337 176.300 -0.308 0.000 0.969 94 D CA 1.078 54.976 54.000 -0.170 0.000 0.842 94 D CB -0.262 40.518 40.800 -0.033 0.000 0.957 94 D HN 0.499 nan 8.370 nan 0.000 0.484 95 K N -0.059 120.126 120.400 -0.358 0.000 2.240 95 K HA 0.232 4.552 4.320 -0.000 0.000 0.202 95 K C 2.235 178.525 176.600 -0.516 0.000 1.053 95 K CA 0.121 56.196 56.287 -0.354 0.000 0.973 95 K CB -0.093 32.298 32.500 -0.180 0.000 0.924 95 K HN 0.160 nan 8.250 nan 0.000 0.477 96 L N 0.366 121.329 121.223 -0.434 0.000 2.307 96 L HA 0.065 4.405 4.340 -0.000 0.000 0.211 96 L C -0.189 176.581 176.870 -0.166 0.000 1.099 96 L CA 0.291 54.964 54.840 -0.277 0.000 0.816 96 L CB -0.524 41.377 42.059 -0.264 0.000 0.952 96 L HN 0.354 nan 8.230 nan 0.000 0.455 97 H N -1.022 118.079 119.070 0.051 0.000 2.826 97 H HA -0.094 4.462 4.556 -0.000 0.000 0.306 97 H C -0.353 175.116 175.328 0.235 0.000 1.235 97 H CA 0.114 56.233 56.048 0.118 0.000 1.150 97 H CB -2.204 27.619 29.762 0.101 0.000 1.409 97 H HN 0.075 nan 8.280 nan 0.000 0.420 98 V N 1.541 121.584 119.914 0.215 0.000 2.385 98 V HA 0.045 4.165 4.120 -0.000 0.000 0.269 98 V C 0.996 177.122 176.094 0.053 0.000 1.043 98 V CA -0.538 61.756 62.300 -0.009 0.000 0.906 98 V CB 1.713 33.377 31.823 -0.265 0.000 0.995 98 V HN 0.286 nan 8.190 nan 0.000 0.467 99 D N 7.826 128.271 120.400 0.075 0.000 2.434 99 D HA 0.079 4.718 4.640 -0.000 0.000 0.252 99 D C -1.482 174.556 176.300 -0.437 0.000 1.185 99 D CA -1.681 52.277 54.000 -0.070 0.000 0.886 99 D CB 1.723 42.548 40.800 0.042 0.000 1.148 99 D HN 0.234 nan 8.370 nan 0.000 0.483 100 P HA -0.147 nan 4.420 nan 0.000 0.222 100 P C 0.924 177.901 177.300 -0.539 0.000 1.142 100 P CA 0.740 63.350 63.100 -0.817 0.000 0.788 100 P CB 0.288 31.636 31.700 -0.587 0.000 0.767 101 E N 0.128 120.136 120.200 -0.319 0.000 2.204 101 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 101 E C 1.736 178.226 176.600 -0.182 0.000 0.990 101 E CA 1.145 57.441 56.400 -0.172 0.000 0.821 101 E CB -1.014 28.637 29.700 -0.081 0.000 0.750 101 E HN 0.165 nan 8.360 nan 0.000 0.477 102 N N -0.288 118.238 118.700 -0.290 0.000 2.205 102 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 102 N C 1.362 176.795 175.510 -0.129 0.000 1.015 102 N CA 1.099 54.021 53.050 -0.214 0.000 0.862 102 N CB -0.296 38.012 38.487 -0.298 0.000 0.986 102 N HN 0.250 nan 8.380 nan 0.000 0.429 103 F N 1.374 121.284 119.950 -0.068 0.000 2.186 103 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 103 F C 2.428 178.192 175.800 -0.059 0.000 1.090 103 F CA 0.515 58.465 58.000 -0.083 0.000 1.307 103 F CB -0.656 38.266 39.000 -0.130 0.000 1.019 103 F HN -0.073 nan 8.300 nan 0.000 0.489 104 R N 0.188 120.739 120.500 0.086 0.000 2.075 104 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 104 R C 2.235 178.538 176.300 0.005 0.000 1.126 104 R CA 1.056 57.179 56.100 0.040 0.000 0.963 104 R CB -0.616 29.688 30.300 0.007 0.000 0.858 104 R HN 0.276 nan 8.270 nan 0.000 0.435 105 L N 0.278 121.469 121.223 -0.052 0.000 2.017 105 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 105 L C 2.366 179.232 176.870 -0.006 0.000 1.073 105 L CA 0.855 55.618 54.840 -0.127 0.000 0.745 105 L CB -0.484 41.400 42.059 -0.292 0.000 0.894 105 L HN 0.196 nan 8.230 nan 0.000 0.432 106 L N 0.291 121.535 121.223 0.035 0.000 2.083 106 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 106 L C 2.338 179.228 176.870 0.034 0.000 1.083 106 L CA 2.041 56.915 54.840 0.057 0.000 0.752 106 L CB -0.980 41.132 42.059 0.088 0.000 0.899 106 L HN 0.144 nan 8.230 nan 0.000 0.433 107 G N -0.713 108.115 108.800 0.048 0.000 2.446 107 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 107 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 107 G C 1.440 176.378 174.900 0.065 0.000 1.168 107 G CA 0.872 46.003 45.100 0.052 0.000 0.771 107 G HN 0.450 nan 8.290 nan 0.000 0.551 108 N N 0.236 118.977 118.700 0.069 0.000 2.188 108 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 108 N C 2.333 177.894 175.510 0.085 0.000 1.018 108 N CA 0.893 53.996 53.050 0.088 0.000 0.858 108 N CB -0.411 38.129 38.487 0.087 0.000 0.989 108 N HN 0.190 nan 8.380 nan 0.000 0.426 109 V N 1.429 121.393 119.914 0.085 0.000 2.343 109 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 109 V C 2.357 178.456 176.094 0.008 0.000 1.051 109 V CA 0.967 63.305 62.300 0.063 0.000 1.036 109 V CB -0.526 31.349 31.823 0.086 0.000 0.654 109 V HN 0.196 nan 8.190 nan 0.000 0.451 110 L N 0.248 121.467 121.223 -0.008 0.000 1.989 110 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 110 L C 2.404 179.247 176.870 -0.046 0.000 1.071 110 L CA 2.002 56.813 54.840 -0.048 0.000 0.749 110 L CB -0.728 41.264 42.059 -0.111 0.000 0.890 110 L HN 0.140 nan 8.230 nan 0.000 0.431 111 V N -0.999 118.924 119.914 0.015 0.000 2.324 111 V HA -0.399 3.721 4.120 -0.000 0.000 0.250 111 V C 2.685 178.710 176.094 -0.115 0.000 1.060 111 V CA 1.992 64.308 62.300 0.028 0.000 1.042 111 V CB -0.995 30.948 31.823 0.200 0.000 0.650 111 V HN 0.673 nan 8.190 nan 0.000 0.450 112 C N -0.864 118.411 119.300 -0.042 0.000 2.446 112 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 112 C C 2.751 177.684 174.990 -0.096 0.000 1.275 112 C CA 0.857 59.843 59.018 -0.053 0.000 1.727 112 C CB -0.752 26.975 27.740 -0.022 0.000 2.010 112 C HN 0.454 nan 8.230 nan 0.000 0.486 113 V N 1.015 120.874 119.914 -0.092 0.000 2.427 113 V HA -0.195 3.924 4.120 -0.000 0.000 0.248 113 V C 2.263 178.289 176.094 -0.113 0.000 1.051 113 V CA 1.732 63.993 62.300 -0.065 0.000 1.048 113 V CB -0.555 31.229 31.823 -0.064 0.000 0.666 113 V HN 0.559 nan 8.190 nan 0.000 0.456 114 L N -0.020 121.049 121.223 -0.256 0.000 2.093 114 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 114 L C 2.720 179.291 176.870 -0.499 0.000 1.085 114 L CA 1.452 56.096 54.840 -0.326 0.000 0.755 114 L CB -0.816 40.907 42.059 -0.560 0.000 0.904 114 L HN 0.347 nan 8.230 nan 0.000 0.435 115 A N -0.918 121.439 122.820 -0.772 0.000 1.898 115 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 115 A C 2.265 179.818 177.584 -0.051 0.000 1.181 115 A CA 1.546 53.344 52.037 -0.398 0.000 0.620 115 A CB -0.957 17.952 19.000 -0.152 0.000 0.819 115 A HN 0.510 nan 8.150 nan 0.000 0.442 116 H N -1.911 117.076 119.070 -0.137 0.000 2.319 116 H HA -0.244 4.312 4.556 -0.000 0.000 0.299 116 H C 2.199 177.474 175.328 -0.089 0.000 1.092 116 H CA 2.230 58.228 56.048 -0.084 0.000 1.302 116 H CB -0.104 29.610 29.762 -0.080 0.000 1.373 116 H HN 0.679 nan 8.280 nan 0.000 0.497 117 H N -0.492 118.383 119.070 -0.324 0.000 2.333 117 H HA -0.081 4.475 4.556 -0.000 0.000 0.302 117 H C 1.623 176.620 175.328 -0.552 0.000 1.075 117 H CA 2.033 57.761 56.048 -0.532 0.000 1.348 117 H CB -0.262 29.100 29.762 -0.665 0.000 1.393 117 H HN 0.244 nan 8.280 nan 0.000 0.509 118 F N -0.154 119.692 119.950 -0.173 0.000 2.743 118 F HA 0.205 4.731 4.527 -0.000 0.000 0.297 118 F C 2.058 177.823 175.800 -0.058 0.000 1.131 118 F CA 0.628 58.554 58.000 -0.122 0.000 1.426 118 F CB -0.286 38.726 39.000 0.020 0.000 1.116 118 F HN 0.444 nan 8.300 nan 0.000 0.583 119 G N 1.797 110.645 108.800 0.080 0.000 2.634 119 G HA2 -0.496 3.464 3.960 -0.000 0.000 0.309 119 G HA3 -0.496 3.464 3.960 -0.000 0.000 0.309 119 G C 1.345 176.339 174.900 0.157 0.000 1.265 119 G CA 0.919 46.067 45.100 0.080 0.000 0.998 119 G HN 0.473 nan 8.290 nan 0.000 0.551 120 K N 0.885 121.349 120.400 0.106 0.000 2.281 120 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 120 K C 1.965 178.633 176.600 0.115 0.000 1.046 120 K CA 2.302 58.648 56.287 0.099 0.000 0.938 120 K CB -0.205 32.331 32.500 0.059 0.000 0.737 120 K HN 0.631 nan 8.250 nan 0.000 0.458 121 E N 0.175 120.462 120.200 0.145 0.000 2.347 121 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 121 E C -0.030 176.651 176.600 0.135 0.000 1.008 121 E CA 0.343 56.815 56.400 0.120 0.000 0.852 121 E CB -0.071 29.702 29.700 0.121 0.000 0.783 121 E HN 0.291 nan 8.360 nan 0.000 0.505 122 F N 2.943 122.925 119.950 0.053 0.000 2.640 122 F HA 0.060 4.587 4.527 -0.000 0.000 0.354 122 F C 0.531 176.358 175.800 0.044 0.000 1.213 122 F CA -0.500 57.523 58.000 0.039 0.000 1.314 122 F CB -0.431 38.616 39.000 0.079 0.000 1.679 122 F HN -0.197 nan 8.300 nan 0.000 0.622 123 T N 1.349 115.836 114.554 -0.113 0.000 2.813 123 T HA 0.222 4.572 4.350 -0.000 0.000 0.297 123 T C -1.523 173.073 174.700 -0.173 0.000 1.036 123 T CA -1.501 60.545 62.100 -0.089 0.000 1.044 123 T CB 1.250 70.084 68.868 -0.057 0.000 0.993 123 T HN 0.149 nan 8.240 nan 0.000 0.535 124 P HA -0.081 nan 4.420 nan 0.000 0.215 124 P C -1.453 175.785 177.300 -0.103 0.000 1.163 124 P CA 1.578 64.635 63.100 -0.073 0.000 0.894 124 P CB -1.128 30.557 31.700 -0.025 0.000 0.791 125 P HA -0.092 nan 4.420 nan 0.000 0.218 125 P C 1.508 178.738 177.300 -0.118 0.000 1.149 125 P CA 1.046 64.096 63.100 -0.084 0.000 0.817 125 P CB -0.424 31.239 31.700 -0.062 0.000 0.785 126 V N -0.014 119.785 119.914 -0.191 0.000 2.379 126 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 126 V C 2.742 178.664 176.094 -0.287 0.000 1.044 126 V CA 1.810 63.978 62.300 -0.220 0.000 1.036 126 V CB -1.260 30.383 31.823 -0.301 0.000 0.664 126 V HN 0.177 nan 8.190 nan 0.000 0.453 127 Q N 0.377 119.851 119.800 -0.543 0.000 2.061 127 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 127 Q C 2.270 178.256 176.000 -0.024 0.000 0.984 127 Q CA 2.219 57.800 55.803 -0.370 0.000 0.846 127 Q CB -0.334 28.272 28.738 -0.220 0.000 0.902 127 Q HN 0.593 nan 8.270 nan 0.000 0.421 128 A N 0.896 123.689 122.820 -0.046 0.000 1.917 128 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 128 A C 2.305 179.888 177.584 -0.001 0.000 1.182 128 A CA 1.998 54.031 52.037 -0.006 0.000 0.633 128 A CB -1.085 17.900 19.000 -0.024 0.000 0.819 128 A HN 0.609 nan 8.150 nan 0.000 0.448 129 A N -1.752 121.052 122.820 -0.026 0.000 1.873 129 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 129 A C 2.102 179.642 177.584 -0.072 0.000 1.186 129 A CA 1.536 53.529 52.037 -0.073 0.000 0.616 129 A CB -0.784 18.153 19.000 -0.104 0.000 0.823 129 A HN 0.581 nan 8.150 nan 0.000 0.442 130 Y N 0.167 120.478 120.300 0.019 0.000 2.293 130 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 130 Y C 2.836 178.806 175.900 0.117 0.000 1.137 130 Y CA 1.607 59.779 58.100 0.119 0.000 1.202 130 Y CB 0.002 38.620 38.460 0.264 0.000 0.990 130 Y HN 0.316 nan 8.280 nan 0.000 0.537 131 Q N 0.529 120.454 119.800 0.208 0.000 2.084 131 Q HA -0.197 4.142 4.340 -0.000 0.000 0.202 131 Q C 2.016 178.066 176.000 0.084 0.000 0.978 131 Q CA 1.482 57.372 55.803 0.145 0.000 0.844 131 Q CB -0.299 28.504 28.738 0.109 0.000 0.898 131 Q HN 0.508 nan 8.270 nan 0.000 0.426 132 K N -0.031 120.391 120.400 0.036 0.000 2.097 132 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 132 K C 2.214 178.808 176.600 -0.010 0.000 1.049 132 K CA 1.117 57.404 56.287 0.001 0.000 0.933 132 K CB -0.041 32.436 32.500 -0.038 0.000 0.717 132 K HN -0.014 nan 8.250 nan 0.000 0.442 133 V N 1.431 121.330 119.914 -0.026 0.000 2.307 133 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 133 V C 2.402 178.526 176.094 0.049 0.000 1.045 133 V CA 1.851 64.122 62.300 -0.048 0.000 1.024 133 V CB -0.453 31.275 31.823 -0.158 0.000 0.651 133 V HN 0.237 nan 8.190 nan 0.000 0.449 134 V N -0.544 119.466 119.914 0.159 0.000 2.490 134 V HA -0.155 3.965 4.120 -0.000 0.000 0.250 134 V C 2.455 178.603 176.094 0.091 0.000 1.061 134 V CA 1.938 64.353 62.300 0.193 0.000 1.064 134 V CB -1.417 30.530 31.823 0.206 0.000 0.670 134 V HN 0.383 nan 8.190 nan 0.000 0.461 135 A N 1.387 124.244 122.820 0.063 0.000 1.898 135 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 135 A C 2.408 179.994 177.584 0.004 0.000 1.181 135 A CA 1.896 53.954 52.037 0.035 0.000 0.620 135 A CB -1.489 17.532 19.000 0.034 0.000 0.819 135 A HN 0.703 nan 8.150 nan 0.000 0.442 136 G N -0.598 108.195 108.800 -0.012 0.000 2.418 136 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 136 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 136 G C 1.503 176.357 174.900 -0.076 0.000 1.158 136 G CA 1.264 46.342 45.100 -0.036 0.000 0.771 136 G HN 0.311 nan 8.290 nan 0.000 0.545 137 V N 1.466 121.309 119.914 -0.117 0.000 2.307 137 V HA -0.076 4.043 4.120 -0.000 0.000 0.245 137 V C 3.325 179.231 176.094 -0.312 0.000 1.045 137 V CA 1.945 64.070 62.300 -0.291 0.000 1.024 137 V CB -0.834 30.806 31.823 -0.306 0.000 0.651 137 V HN 0.464 nan 8.190 nan 0.000 0.449 138 A N 0.467 123.203 122.820 -0.140 0.000 1.908 138 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 138 A C 2.028 179.583 177.584 -0.048 0.000 1.181 138 A CA 2.437 54.433 52.037 -0.067 0.000 0.627 138 A CB -0.923 18.116 19.000 0.064 0.000 0.818 138 A HN 0.712 nan 8.150 nan 0.000 0.445 139 N N 0.096 118.778 118.700 -0.030 0.000 2.084 139 N HA -0.083 4.657 4.740 -0.000 0.000 0.190 139 N C 1.998 177.517 175.510 0.014 0.000 1.030 139 N CA 1.097 54.153 53.050 0.011 0.000 0.849 139 N CB -0.293 38.202 38.487 0.014 0.000 1.012 139 N HN 0.497 nan 8.380 nan 0.000 0.423 140 A N 1.309 124.099 122.820 -0.050 0.000 1.908 140 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 140 A C 2.119 179.714 177.584 0.019 0.000 1.181 140 A CA 1.152 53.190 52.037 0.002 0.000 0.627 140 A CB -0.732 18.295 19.000 0.045 0.000 0.818 140 A HN 0.208 nan 8.150 nan 0.000 0.445 141 L N -1.282 119.819 121.223 -0.204 0.000 2.291 141 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 141 L C 2.725 179.638 176.870 0.072 0.000 1.120 141 L CA 0.775 55.440 54.840 -0.291 0.000 0.799 141 L CB -0.220 41.220 42.059 -1.032 0.000 0.925 141 L HN 0.451 nan 8.230 nan 0.000 0.446 142 A N -2.099 120.799 122.820 0.130 0.000 2.195 142 A HA -0.114 4.206 4.320 -0.000 0.000 0.210 142 A C 2.058 179.811 177.584 0.281 0.000 1.165 142 A CA 0.127 52.251 52.037 0.145 0.000 0.806 142 A CB -0.645 18.366 19.000 0.018 0.000 0.847 142 A HN 0.392 nan 8.150 nan 0.000 0.482 143 H N 0.566 119.740 119.070 0.173 0.000 2.353 143 H HA -0.089 4.466 4.556 -0.000 0.000 0.298 143 H C 0.738 176.187 175.328 0.201 0.000 1.103 143 H CA 1.542 57.683 56.048 0.154 0.000 1.293 143 H CB 0.262 30.087 29.762 0.105 0.000 1.372 143 H HN 0.212 nan 8.280 nan 0.000 0.501 144 K N 0.508 121.002 120.400 0.157 0.000 2.417 144 K HA 0.005 4.324 4.320 -0.000 0.000 0.196 144 K C -0.451 176.274 176.600 0.209 0.000 1.023 144 K CA -0.155 56.195 56.287 0.104 0.000 1.122 144 K CB -0.180 32.396 32.500 0.126 0.000 0.850 144 K HN 0.219 nan 8.250 nan 0.000 0.521 145 Y N 1.714 122.070 120.300 0.093 0.000 2.397 145 Y HA 0.005 4.555 4.550 -0.000 0.000 0.335 145 Y C 1.105 177.068 175.900 0.105 0.000 1.213 145 Y CA 0.265 58.415 58.100 0.082 0.000 1.391 145 Y CB 0.459 38.952 38.460 0.054 0.000 1.293 145 Y HN 0.296 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.132 119.070 0.103 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.083 56.048 0.059 0.000 1.023 146 H CB 0.000 29.770 29.762 0.013 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496