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 2zlx_1_B DATA FIRST_RESID 1 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFDSFGDLSN DATA SEQUENCE PGAVMGNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK DFTPELQASY 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 0.000 176.053 176.094 -0.069 0.000 1.182 1 V CA 0.000 62.253 62.300 -0.078 0.000 1.235 1 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 2 Q N 2.557 122.323 119.800 -0.057 0.000 2.257 2 Q HA 0.365 4.706 4.340 0.001 0.000 0.273 2 Q C -0.371 175.598 176.000 -0.052 0.000 1.153 2 Q CA 0.893 56.667 55.803 -0.048 0.000 0.922 2 Q CB 0.335 29.050 28.738 -0.039 0.000 1.242 2 Q HN 0.579 nan 8.270 nan 0.000 0.409 3 L N -0.305 120.885 121.223 -0.055 0.000 3.313 3 L HA 0.661 5.001 4.340 0.001 0.000 0.222 3 L C -0.212 176.628 176.870 -0.051 0.000 1.519 3 L CA -0.727 54.078 54.840 -0.058 0.000 2.125 3 L CB 0.251 42.264 42.059 -0.077 0.000 2.091 3 L HN 0.369 nan 8.230 nan 0.000 0.708 4 S N -0.974 114.693 115.700 -0.056 0.000 2.560 4 S HA 0.522 4.993 4.470 0.001 0.000 0.283 4 S C 0.470 175.042 174.600 -0.048 0.000 1.141 4 S CA -0.151 58.021 58.200 -0.047 0.000 0.902 4 S CB 1.103 64.277 63.200 -0.043 0.000 1.104 4 S HN 1.008 nan 8.310 nan 0.000 0.454 5 G N 2.386 111.163 108.800 -0.038 0.000 2.513 5 G HA2 -0.235 3.726 3.960 0.001 0.000 0.219 5 G HA3 -0.235 3.726 3.960 0.001 0.000 0.219 5 G C 0.957 175.837 174.900 -0.033 0.000 1.160 5 G CA 1.427 46.506 45.100 -0.034 0.000 0.767 5 G HN 0.825 nan 8.290 nan 0.000 0.571 6 E N -0.029 120.152 120.200 -0.032 0.000 2.274 6 E HA -0.054 4.297 4.350 0.001 0.000 0.194 6 E C 2.339 178.916 176.600 -0.039 0.000 0.996 6 E CA 0.593 56.976 56.400 -0.029 0.000 0.840 6 E CB 0.027 29.712 29.700 -0.025 0.000 0.772 6 E HN 0.633 nan 8.360 nan 0.000 0.491 7 E N 0.204 120.373 120.200 -0.053 0.000 2.060 7 E HA -0.102 4.248 4.350 0.001 0.000 0.189 7 E C 2.005 178.550 176.600 -0.091 0.000 0.974 7 E CA 0.517 56.872 56.400 -0.074 0.000 0.808 7 E CB 0.125 29.775 29.700 -0.085 0.000 0.768 7 E HN 0.067 nan 8.360 nan 0.000 0.453 8 K N 0.892 121.242 120.400 -0.084 0.000 2.001 8 K HA -0.197 4.123 4.320 0.001 0.000 0.214 8 K C 2.245 178.811 176.600 -0.057 0.000 1.050 8 K CA 1.368 57.602 56.287 -0.087 0.000 0.934 8 K CB -0.259 32.200 32.500 -0.069 0.000 0.718 8 K HN 0.043 nan 8.250 nan 0.000 0.443 9 A N 1.338 124.138 122.820 -0.034 0.000 1.884 9 A HA -0.267 4.054 4.320 0.001 0.000 0.219 9 A C 2.343 179.926 177.584 -0.001 0.000 1.197 9 A CA 2.393 54.424 52.037 -0.010 0.000 0.637 9 A CB -1.039 17.956 19.000 -0.007 0.000 0.827 9 A HN 0.442 nan 8.150 nan 0.000 0.450 10 A N -0.726 122.084 122.820 -0.016 0.000 1.859 10 A HA -0.092 4.228 4.320 0.001 0.000 0.217 10 A C 2.260 179.850 177.584 0.009 0.000 1.198 10 A CA 2.176 54.209 52.037 -0.006 0.000 0.629 10 A CB -1.307 17.677 19.000 -0.027 0.000 0.830 10 A HN 0.544 nan 8.150 nan 0.000 0.446 11 V N 0.081 119.962 119.914 -0.056 0.000 2.250 11 V HA -0.328 3.792 4.120 0.001 0.000 0.250 11 V C 2.626 178.756 176.094 0.059 0.000 1.060 11 V CA 2.274 64.515 62.300 -0.099 0.000 1.030 11 V CB -0.814 30.804 31.823 -0.341 0.000 0.643 11 V HN 0.576 nan 8.190 nan 0.000 0.445 12 L N -0.257 120.985 121.223 0.032 0.000 2.012 12 L HA -0.201 4.140 4.340 0.001 0.000 0.210 12 L C 2.696 179.676 176.870 0.182 0.000 1.073 12 L CA 1.752 56.664 54.840 0.121 0.000 0.748 12 L CB -0.784 41.335 42.059 0.100 0.000 0.891 12 L HN 0.392 nan 8.230 nan 0.000 0.431 13 A N -0.404 122.485 122.820 0.115 0.000 1.972 13 A HA -0.223 4.098 4.320 0.001 0.000 0.219 13 A C 2.172 179.815 177.584 0.098 0.000 1.169 13 A CA 1.609 53.706 52.037 0.100 0.000 0.635 13 A CB -0.568 18.470 19.000 0.063 0.000 0.810 13 A HN 0.361 nan 8.150 nan 0.000 0.446 14 L N -1.621 119.668 121.223 0.110 0.000 2.109 14 L HA -0.022 4.318 4.340 0.001 0.000 0.207 14 L C 2.051 178.944 176.870 0.038 0.000 1.086 14 L CA 1.377 56.230 54.840 0.021 0.000 0.760 14 L CB -0.496 41.608 42.059 0.075 0.000 0.910 14 L HN 0.664 nan 8.230 nan 0.000 0.437 15 W N 0.388 121.702 121.300 0.024 0.000 2.848 15 W HA -0.105 4.556 4.660 0.001 0.000 0.241 15 W C 0.645 177.212 176.519 0.080 0.000 1.289 15 W CA 0.688 58.062 57.345 0.049 0.000 1.396 15 W CB 0.157 29.645 29.460 0.046 0.000 1.138 15 W HN 0.344 nan 8.180 nan 0.000 0.677 16 D N -0.588 119.894 120.400 0.138 0.000 2.349 16 D HA 0.006 4.646 4.640 0.001 0.000 0.214 16 D C 1.122 177.440 176.300 0.029 0.000 1.063 16 D CA 0.596 54.653 54.000 0.096 0.000 0.847 16 D CB 0.276 41.145 40.800 0.115 0.000 0.933 16 D HN 0.265 nan 8.370 nan 0.000 0.513 17 K N 0.269 120.668 120.400 -0.001 0.000 2.374 17 K HA 0.143 4.464 4.320 0.001 0.000 0.202 17 K C 0.206 176.857 176.600 0.085 0.000 1.040 17 K CA 0.007 56.340 56.287 0.077 0.000 1.085 17 K CB 1.867 34.478 32.500 0.186 0.000 0.873 17 K HN -0.087 nan 8.250 nan 0.000 0.539 18 V N 1.519 121.341 119.914 -0.153 0.000 2.372 18 V HA 0.155 4.276 4.120 0.001 0.000 0.261 18 V C 0.055 175.990 176.094 -0.265 0.000 1.055 18 V CA -1.108 61.028 62.300 -0.273 0.000 0.930 18 V CB 0.278 31.569 31.823 -0.887 0.000 1.031 18 V HN 0.176 nan 8.190 nan 0.000 0.479 19 N N 4.273 122.873 118.700 -0.167 0.000 2.406 19 N HA 0.032 4.772 4.740 0.001 0.000 0.265 19 N C 0.904 176.306 175.510 -0.180 0.000 1.203 19 N CA 0.226 53.189 53.050 -0.146 0.000 0.945 19 N CB 0.862 39.278 38.487 -0.118 0.000 1.165 19 N HN 0.787 nan 8.380 nan 0.000 0.485 20 E N 2.132 122.252 120.200 -0.134 0.000 2.338 20 E HA -0.171 4.180 4.350 0.001 0.000 0.197 20 E C 0.961 177.524 176.600 -0.061 0.000 1.007 20 E CA 0.611 56.959 56.400 -0.087 0.000 0.849 20 E CB 0.393 30.111 29.700 0.029 0.000 0.774 20 E HN 0.743 nan 8.360 nan 0.000 0.506 21 E N 1.287 121.446 120.200 -0.068 0.000 2.024 21 E HA -0.132 4.218 4.350 0.001 0.000 0.190 21 E C 1.576 178.129 176.600 -0.077 0.000 0.974 21 E CA 0.324 56.689 56.400 -0.058 0.000 0.810 21 E CB 0.214 29.884 29.700 -0.049 0.000 0.775 21 E HN 0.140 nan 8.360 nan 0.000 0.453 22 E N 0.351 120.495 120.200 -0.094 0.000 1.998 22 E HA -0.250 4.100 4.350 0.001 0.000 0.221 22 E C 2.096 178.597 176.600 -0.165 0.000 1.018 22 E CA 1.966 58.302 56.400 -0.107 0.000 0.891 22 E CB -0.369 29.260 29.700 -0.118 0.000 0.807 22 E HN 0.155 nan 8.360 nan 0.000 0.523 23 V N 0.968 120.694 119.914 -0.314 0.000 2.636 23 V HA -0.265 3.855 4.120 0.001 0.000 0.258 23 V C 2.097 178.077 176.094 -0.189 0.000 1.092 23 V CA 1.886 63.972 62.300 -0.356 0.000 1.110 23 V CB -1.212 30.348 31.823 -0.438 0.000 0.685 23 V HN 0.492 nan 8.190 nan 0.000 0.481 24 G N 0.338 109.061 108.800 -0.128 0.000 2.454 24 G HA2 -0.065 3.896 3.960 0.001 0.000 0.214 24 G HA3 -0.065 3.896 3.960 0.001 0.000 0.214 24 G C 1.614 176.486 174.900 -0.046 0.000 1.217 24 G CA 0.675 45.738 45.100 -0.061 0.000 0.799 24 G HN 0.563 nan 8.290 nan 0.000 0.538 25 G N 0.127 108.897 108.800 -0.051 0.000 2.470 25 G HA2 -0.116 3.844 3.960 0.001 0.000 0.220 25 G HA3 -0.116 3.844 3.960 0.001 0.000 0.220 25 G C 1.510 176.383 174.900 -0.045 0.000 1.121 25 G CA 1.185 46.257 45.100 -0.046 0.000 0.766 25 G HN 0.540 nan 8.290 nan 0.000 0.553 26 E N 0.216 120.387 120.200 -0.049 0.000 2.072 26 E HA 0.049 4.400 4.350 0.001 0.000 0.190 26 E C 2.777 179.357 176.600 -0.034 0.000 0.982 26 E CA 0.847 57.227 56.400 -0.034 0.000 0.803 26 E CB -0.173 29.519 29.700 -0.013 0.000 0.755 26 E HN 0.325 nan 8.360 nan 0.000 0.453 27 A N 1.061 123.853 122.820 -0.047 0.000 1.835 27 A HA -0.187 4.134 4.320 0.001 0.000 0.215 27 A C 2.174 179.754 177.584 -0.007 0.000 1.199 27 A CA 1.439 53.456 52.037 -0.033 0.000 0.615 27 A CB -0.949 18.017 19.000 -0.058 0.000 0.838 27 A HN 0.373 nan 8.150 nan 0.000 0.444 28 L N 0.075 121.293 121.223 -0.009 0.000 2.079 28 L HA -0.088 4.252 4.340 0.001 0.000 0.210 28 L C 2.414 179.253 176.870 -0.053 0.000 1.081 28 L CA 2.250 57.073 54.840 -0.029 0.000 0.752 28 L CB -0.820 41.205 42.059 -0.057 0.000 0.896 28 L HN 0.366 nan 8.230 nan 0.000 0.433 29 G N -0.835 107.937 108.800 -0.046 0.000 2.433 29 G HA2 -0.252 3.709 3.960 0.001 0.000 0.216 29 G HA3 -0.252 3.709 3.960 0.001 0.000 0.216 29 G C 1.670 176.553 174.900 -0.028 0.000 1.186 29 G CA 0.817 45.891 45.100 -0.042 0.000 0.779 29 G HN 0.397 nan 8.290 nan 0.000 0.543 30 R N -0.311 120.178 120.500 -0.018 0.000 2.083 30 R HA -0.033 4.307 4.340 0.001 0.000 0.237 30 R C 2.510 178.817 176.300 0.012 0.000 1.137 30 R CA 1.170 57.262 56.100 -0.012 0.000 0.951 30 R CB -0.817 29.481 30.300 -0.003 0.000 0.851 30 R HN 0.350 nan 8.270 nan 0.000 0.434 31 L N 1.508 122.761 121.223 0.050 0.000 2.034 31 L HA -0.226 4.115 4.340 0.001 0.000 0.217 31 L C 2.028 178.927 176.870 0.048 0.000 1.077 31 L CA 1.795 56.698 54.840 0.105 0.000 0.769 31 L CB -0.356 41.760 42.059 0.095 0.000 0.890 31 L HN 0.163 nan 8.230 nan 0.000 0.435 32 L N -2.332 118.896 121.223 0.009 0.000 2.095 32 L HA -0.127 4.213 4.340 0.001 0.000 0.204 32 L C 2.338 179.178 176.870 -0.049 0.000 1.080 32 L CA 0.731 55.569 54.840 -0.004 0.000 0.759 32 L CB -0.565 41.500 42.059 0.011 0.000 0.914 32 L HN 0.101 nan 8.230 nan 0.000 0.439 33 V N -0.770 119.109 119.914 -0.057 0.000 2.379 33 V HA -0.174 3.947 4.120 0.001 0.000 0.245 33 V C 2.270 178.272 176.094 -0.153 0.000 1.044 33 V CA 1.244 63.495 62.300 -0.081 0.000 1.036 33 V CB 0.035 31.820 31.823 -0.062 0.000 0.664 33 V HN 0.190 nan 8.190 nan 0.000 0.453 34 V N -1.827 117.961 119.914 -0.209 0.000 2.788 34 V HA -0.017 4.103 4.120 0.001 0.000 0.251 34 V C 0.633 176.234 176.094 -0.820 0.000 1.068 34 V CA 1.041 63.069 62.300 -0.453 0.000 1.090 34 V CB -0.430 31.124 31.823 -0.448 0.000 0.710 34 V HN 0.610 nan 8.190 nan 0.000 0.467 35 Y N -0.918 119.146 120.300 -0.394 0.000 2.584 35 Y HA 0.384 4.934 4.550 0.001 0.000 0.358 35 Y C -1.948 173.436 175.900 -0.861 0.000 1.028 35 Y CA -2.293 55.253 58.100 -0.922 0.000 1.148 35 Y CB 0.660 38.493 38.460 -1.043 0.000 1.126 35 Y HN 0.162 nan 8.280 nan 0.000 0.658 36 P HA -0.214 nan 4.420 nan 0.000 0.220 36 P C 1.213 178.516 177.300 0.005 0.000 1.144 36 P CA 1.769 64.798 63.100 -0.118 0.000 0.800 36 P CB -0.081 31.610 31.700 -0.016 0.000 0.772 37 W N -0.194 121.200 121.300 0.157 0.000 2.468 37 W HA -0.085 4.576 4.660 0.001 0.000 0.262 37 W C 1.422 178.062 176.519 0.202 0.000 1.241 37 W CA 1.476 58.906 57.345 0.141 0.000 1.232 37 W CB -2.480 27.060 29.460 0.133 0.000 1.124 37 W HN -0.027 nan 8.180 nan 0.000 0.597 38 T N -1.823 112.812 114.554 0.134 0.000 3.148 38 T HA 0.007 4.358 4.350 0.001 0.000 0.253 38 T C 1.416 176.372 174.700 0.427 0.000 1.134 38 T CA 0.789 63.132 62.100 0.406 0.000 1.051 38 T CB -0.374 68.665 68.868 0.285 0.000 0.959 38 T HN 0.453 nan 8.240 nan 0.000 0.525 39 Q N 0.268 120.221 119.800 0.254 0.000 2.369 39 Q HA 0.102 4.443 4.340 0.001 0.000 0.206 39 Q C 2.448 178.543 176.000 0.158 0.000 0.963 39 Q CA 0.548 56.489 55.803 0.231 0.000 0.894 39 Q CB -0.107 28.710 28.738 0.131 0.000 0.965 39 Q HN 0.505 nan 8.270 nan 0.000 0.475 40 R N -0.162 120.375 120.500 0.061 0.000 2.092 40 R HA -0.102 4.238 4.340 0.001 0.000 0.231 40 R C 1.589 177.705 176.300 -0.307 0.000 1.119 40 R CA 1.123 57.120 56.100 -0.171 0.000 0.970 40 R CB 0.047 30.146 30.300 -0.336 0.000 0.864 40 R HN 0.213 nan 8.270 nan 0.000 0.440 41 F N -0.362 119.504 119.950 -0.140 0.000 2.098 41 F HA -0.057 4.470 4.527 0.001 0.000 0.294 41 F C 0.847 176.356 175.800 -0.485 0.000 1.107 41 F CA 0.643 58.418 58.000 -0.375 0.000 1.234 41 F CB -0.311 38.338 39.000 -0.585 0.000 1.002 41 F HN -0.142 nan 8.300 nan 0.000 0.472 42 F N 0.821 120.798 119.950 0.045 0.000 2.605 42 F HA 0.318 4.846 4.527 0.001 0.000 0.352 42 F C 1.102 176.776 175.800 -0.210 0.000 1.236 42 F CA -0.016 57.859 58.000 -0.208 0.000 1.267 42 F CB -1.067 37.882 39.000 -0.085 0.000 1.632 42 F HN 0.118 nan 8.300 nan 0.000 0.639 43 D N -0.325 119.994 120.400 -0.134 0.000 2.366 43 D HA -0.019 4.622 4.640 0.001 0.000 0.205 43 D C 1.888 178.139 176.300 -0.081 0.000 1.022 43 D CA 0.988 54.942 54.000 -0.077 0.000 0.868 43 D CB 0.022 40.769 40.800 -0.089 0.000 0.953 43 D HN 0.433 nan 8.370 nan 0.000 0.514 44 S N -0.215 115.370 115.700 -0.190 0.000 2.377 44 S HA 0.119 4.589 4.470 0.001 0.000 0.223 44 S C 1.001 175.638 174.600 0.063 0.000 1.030 44 S CA -0.279 57.862 58.200 -0.098 0.000 0.970 44 S CB -0.865 62.243 63.200 -0.153 0.000 0.830 44 S HN 0.526 nan 8.310 nan 0.000 0.473 45 F N 4.075 124.066 119.950 0.069 0.000 2.452 45 F HA 0.190 4.718 4.527 0.001 0.000 0.358 45 F C 2.084 177.906 175.800 0.037 0.000 1.141 45 F CA -0.359 57.672 58.000 0.051 0.000 1.004 45 F CB -0.978 38.051 39.000 0.048 0.000 1.046 45 F HN 0.408 nan 8.300 nan 0.000 0.575 46 G N 3.116 112.049 108.800 0.222 0.000 3.304 46 G HA2 -0.382 3.579 3.960 0.001 0.000 0.859 46 G HA3 -0.382 3.579 3.960 0.001 0.000 0.859 46 G C 0.089 175.049 174.900 0.099 0.000 0.958 46 G CA 0.485 45.658 45.100 0.123 0.000 0.765 46 G HN 0.624 nan 8.290 nan 0.000 1.149 47 D N 0.792 121.235 120.400 0.070 0.000 2.336 47 D HA 0.311 4.951 4.640 0.001 0.000 0.249 47 D C 0.309 176.640 176.300 0.052 0.000 1.213 47 D CA 0.005 54.036 54.000 0.051 0.000 0.870 47 D CB 0.035 40.855 40.800 0.033 0.000 1.076 47 D HN 0.207 nan 8.370 nan 0.000 0.483 48 L N 3.534 124.791 121.223 0.056 0.000 2.892 48 L HA 0.174 4.515 4.340 0.001 0.000 0.251 48 L C 1.140 178.031 176.870 0.035 0.000 1.339 48 L CA -0.327 54.543 54.840 0.051 0.000 0.900 48 L CB 0.549 42.655 42.059 0.077 0.000 1.246 48 L HN 0.225 nan 8.230 nan 0.000 0.524 49 S N 0.405 116.120 115.700 0.024 0.000 2.306 49 S HA 0.050 4.520 4.470 0.001 0.000 0.173 49 S C 0.514 175.119 174.600 0.008 0.000 1.105 49 S CA 0.253 58.463 58.200 0.017 0.000 1.383 49 S CB -0.050 63.158 63.200 0.014 0.000 0.808 49 S HN 0.703 nan 8.310 nan 0.000 0.424 50 N N 2.564 121.266 118.700 0.002 0.000 2.503 50 N HA 0.224 4.964 4.740 0.001 0.000 0.267 50 N C -2.242 173.262 175.510 -0.010 0.000 1.214 50 N CA -1.412 51.635 53.050 -0.005 0.000 0.959 50 N CB -0.221 38.262 38.487 -0.006 0.000 1.142 50 N HN 0.045 nan 8.380 nan 0.000 0.455 51 P HA -0.193 nan 4.420 nan 0.000 0.218 51 P C 1.216 178.504 177.300 -0.021 0.000 1.146 51 P CA 1.664 64.750 63.100 -0.023 0.000 0.820 51 P CB -0.221 31.461 31.700 -0.030 0.000 0.778 52 G N 0.148 108.937 108.800 -0.018 0.000 2.408 52 G HA2 -0.160 3.801 3.960 0.001 0.000 0.217 52 G HA3 -0.160 3.801 3.960 0.001 0.000 0.217 52 G C 1.754 176.644 174.900 -0.015 0.000 1.150 52 G CA 0.927 46.017 45.100 -0.018 0.000 0.776 52 G HN 0.394 nan 8.290 nan 0.000 0.542 53 A N 0.184 122.998 122.820 -0.010 0.000 1.874 53 A HA 0.184 4.504 4.320 0.001 0.000 0.214 53 A C 2.588 180.168 177.584 -0.008 0.000 1.189 53 A CA 1.553 53.587 52.037 -0.005 0.000 0.615 53 A CB -0.623 18.379 19.000 0.004 0.000 0.830 53 A HN 0.211 nan 8.150 nan 0.000 0.443 54 V N 0.406 120.316 119.914 -0.007 0.000 2.231 54 V HA -0.361 3.759 4.120 0.001 0.000 0.248 54 V C 2.724 178.801 176.094 -0.027 0.000 1.054 54 V CA 2.311 64.605 62.300 -0.012 0.000 1.015 54 V CB -0.822 30.993 31.823 -0.013 0.000 0.638 54 V HN 0.505 nan 8.190 nan 0.000 0.444 55 M N 0.581 120.164 119.600 -0.028 0.000 2.108 55 M HA -0.064 4.417 4.480 0.001 0.000 0.261 55 M C 1.932 178.210 176.300 -0.036 0.000 1.066 55 M CA 2.046 57.326 55.300 -0.034 0.000 1.107 55 M CB -1.642 30.939 32.600 -0.031 0.000 1.356 55 M HN 0.468 nan 8.290 nan 0.000 0.406 56 G N 0.662 109.443 108.800 -0.032 0.000 3.518 56 G HA2 -0.008 3.952 3.960 0.001 0.000 0.273 56 G HA3 -0.008 3.952 3.960 0.001 0.000 0.273 56 G C 0.138 175.017 174.900 -0.036 0.000 1.199 56 G CA -0.290 44.791 45.100 -0.033 0.000 0.899 56 G HN 0.337 nan 8.290 nan 0.000 0.533 57 N N 0.954 119.627 118.700 -0.045 0.000 2.426 57 N HA 0.240 4.981 4.740 0.001 0.000 0.257 57 N C -1.700 173.757 175.510 -0.088 0.000 1.002 57 N CA -1.877 51.141 53.050 -0.054 0.000 0.942 57 N CB 2.325 40.785 38.487 -0.044 0.000 1.112 57 N HN -0.172 nan 8.380 nan 0.000 0.499 58 P HA -0.122 nan 4.420 nan 0.000 0.220 58 P C 0.883 178.082 177.300 -0.169 0.000 1.144 58 P CA 1.653 64.693 63.100 -0.101 0.000 0.800 58 P CB 0.295 31.950 31.700 -0.075 0.000 0.772 59 K N -0.712 119.530 120.400 -0.263 0.000 2.361 59 K HA 0.093 4.413 4.320 0.001 0.000 0.196 59 K C 1.883 178.147 176.600 -0.561 0.000 1.039 59 K CA 0.885 56.844 56.287 -0.546 0.000 1.001 59 K CB -1.268 30.685 32.500 -0.912 0.000 0.795 59 K HN 0.000 nan 8.250 nan 0.000 0.495 60 V N 1.131 120.863 119.914 -0.303 0.000 2.407 60 V HA -0.115 4.005 4.120 0.001 0.000 0.245 60 V C 3.131 179.154 176.094 -0.118 0.000 1.041 60 V CA 2.128 64.312 62.300 -0.192 0.000 1.040 60 V CB -0.077 31.672 31.823 -0.124 0.000 0.671 60 V HN 0.697 nan 8.190 nan 0.000 0.455 61 K N 0.669 121.004 120.400 -0.108 0.000 1.991 61 K HA -0.159 4.161 4.320 0.001 0.000 0.212 61 K C 2.298 178.862 176.600 -0.059 0.000 1.049 61 K CA 2.127 58.370 56.287 -0.073 0.000 0.932 61 K CB -1.449 31.009 32.500 -0.069 0.000 0.717 61 K HN 0.566 nan 8.250 nan 0.000 0.441 62 A N 0.257 123.029 122.820 -0.080 0.000 1.908 62 A HA -0.186 4.134 4.320 0.001 0.000 0.218 62 A C 2.277 179.861 177.584 -0.001 0.000 1.181 62 A CA 2.364 54.370 52.037 -0.052 0.000 0.627 62 A CB -0.736 18.221 19.000 -0.072 0.000 0.818 62 A HN 0.866 nan 8.150 nan 0.000 0.445 63 H N -0.881 118.130 119.070 -0.098 0.000 2.428 63 H HA 0.082 4.639 4.556 0.001 0.000 0.296 63 H C 2.152 177.503 175.328 0.038 0.000 1.062 63 H CA 1.456 57.514 56.048 0.017 0.000 1.350 63 H CB -0.337 29.468 29.762 0.073 0.000 1.403 63 H HN 0.369 nan 8.280 nan 0.000 0.533 64 G N 0.606 109.454 108.800 0.079 0.000 2.446 64 G HA2 -0.345 3.616 3.960 0.001 0.000 0.217 64 G HA3 -0.345 3.616 3.960 0.001 0.000 0.217 64 G C 1.670 176.590 174.900 0.032 0.000 1.168 64 G CA 0.873 46.002 45.100 0.048 0.000 0.771 64 G HN 0.404 nan 8.290 nan 0.000 0.551 65 K N 0.236 120.643 120.400 0.012 0.000 2.097 65 K HA -0.097 4.224 4.320 0.001 0.000 0.206 65 K C 2.431 179.065 176.600 0.057 0.000 1.049 65 K CA 1.048 57.351 56.287 0.026 0.000 0.933 65 K CB 0.003 32.499 32.500 -0.006 0.000 0.717 65 K HN 0.049 nan 8.250 nan 0.000 0.442 66 K N 0.409 120.808 120.400 -0.001 0.000 2.148 66 K HA -0.071 4.249 4.320 0.001 0.000 0.204 66 K C 2.081 178.717 176.600 0.060 0.000 1.050 66 K CA 0.820 57.108 56.287 0.002 0.000 0.942 66 K CB -0.428 32.007 32.500 -0.108 0.000 0.724 66 K HN 0.054 nan 8.250 nan 0.000 0.446 67 V N 1.660 121.597 119.914 0.038 0.000 2.307 67 V HA -0.155 3.965 4.120 0.001 0.000 0.245 67 V C 2.378 178.685 176.094 0.354 0.000 1.045 67 V CA 1.181 63.597 62.300 0.194 0.000 1.024 67 V CB -0.364 31.591 31.823 0.220 0.000 0.651 67 V HN 0.182 nan 8.190 nan 0.000 0.449 68 L N -0.493 120.903 121.223 0.288 0.000 2.217 68 L HA -0.135 4.205 4.340 0.001 0.000 0.211 68 L C 2.459 179.614 176.870 0.475 0.000 1.107 68 L CA 1.903 56.965 54.840 0.369 0.000 0.783 68 L CB -1.134 41.045 42.059 0.199 0.000 0.919 68 L HN 0.491 nan 8.230 nan 0.000 0.442 69 H N -0.672 118.557 119.070 0.266 0.000 2.353 69 H HA -0.154 4.403 4.556 0.001 0.000 0.300 69 H C 2.516 177.987 175.328 0.238 0.000 1.090 69 H CA 1.847 58.043 56.048 0.246 0.000 1.327 69 H CB 0.211 30.060 29.762 0.146 0.000 1.383 69 H HN 0.223 nan 8.280 nan 0.000 0.508 70 S N -1.097 114.749 115.700 0.243 0.000 2.399 70 S HA -0.154 4.316 4.470 0.001 0.000 0.231 70 S C 2.001 176.702 174.600 0.169 0.000 1.022 70 S CA 1.154 59.434 58.200 0.134 0.000 0.983 70 S CB -0.584 62.729 63.200 0.188 0.000 0.803 70 S HN 0.410 nan 8.310 nan 0.000 0.480 71 F N 1.833 121.881 119.950 0.163 0.000 2.128 71 F HA 0.159 4.686 4.527 0.001 0.000 0.295 71 F C 2.652 178.364 175.800 -0.147 0.000 1.100 71 F CA 1.238 59.292 58.000 0.091 0.000 1.260 71 F CB -0.978 38.114 39.000 0.153 0.000 1.009 71 F HN 0.353 nan 8.300 nan 0.000 0.476 72 G N -0.582 108.264 108.800 0.076 0.000 2.446 72 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 72 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 72 G C 1.633 176.400 174.900 -0.222 0.000 1.168 72 G CA 0.825 45.757 45.100 -0.280 0.000 0.771 72 G HN 0.183 nan 8.290 nan 0.000 0.551 73 E N 0.604 120.749 120.200 -0.091 0.000 2.171 73 E HA -0.110 4.241 4.350 0.001 0.000 0.197 73 E C 2.688 179.309 176.600 0.034 0.000 0.997 73 E CA 1.167 57.553 56.400 -0.023 0.000 0.810 73 E CB -0.645 28.942 29.700 -0.189 0.000 0.738 73 E HN 0.391 nan 8.360 nan 0.000 0.467 74 G N 0.016 108.797 108.800 -0.033 0.000 2.408 74 G HA2 -0.134 3.826 3.960 0.001 0.000 0.215 74 G HA3 -0.134 3.826 3.960 0.001 0.000 0.215 74 G C 1.697 176.513 174.900 -0.139 0.000 1.156 74 G CA 0.523 45.649 45.100 0.045 0.000 0.793 74 G HN 0.212 nan 8.290 nan 0.000 0.535 75 V N 0.822 120.491 119.914 -0.407 0.000 3.026 75 V HA -0.084 4.037 4.120 0.001 0.000 0.265 75 V C 1.897 177.666 176.094 -0.542 0.000 1.121 75 V CA 1.307 63.238 62.300 -0.615 0.000 1.142 75 V CB -0.656 30.468 31.823 -1.166 0.000 0.730 75 V HN 0.451 nan 8.190 nan 0.000 0.503 76 H N -2.119 116.820 119.070 -0.217 0.000 2.827 76 H HA 0.277 4.833 4.556 0.001 0.000 0.269 76 H C 0.620 175.697 175.328 -0.418 0.000 1.031 76 H CA 0.156 56.047 56.048 -0.262 0.000 1.202 76 H CB 0.478 30.094 29.762 -0.243 0.000 1.511 76 H HN 0.489 nan 8.280 nan 0.000 0.517 77 H N 1.941 120.997 119.070 -0.022 0.000 2.474 77 H HA 0.109 4.666 4.556 0.001 0.000 0.250 77 H C 1.576 176.871 175.328 -0.054 0.000 1.307 77 H CA -0.052 55.972 56.048 -0.040 0.000 1.058 77 H CB 0.440 30.165 29.762 -0.062 0.000 1.693 77 H HN 0.185 nan 8.280 nan 0.000 0.552 78 L N -0.827 120.378 121.223 -0.030 0.000 2.082 78 L HA -0.264 4.077 4.340 0.001 0.000 0.223 78 L C 1.200 178.051 176.870 -0.032 0.000 1.086 78 L CA 1.815 56.623 54.840 -0.055 0.000 0.793 78 L CB -0.452 41.561 42.059 -0.077 0.000 0.896 78 L HN 0.077 nan 8.230 nan 0.000 0.441 79 D N -0.953 119.438 120.400 -0.015 0.000 2.340 79 D HA -0.000 4.640 4.640 0.001 0.000 0.220 79 D C 0.812 177.110 176.300 -0.003 0.000 1.039 79 D CA 0.628 54.620 54.000 -0.014 0.000 0.866 79 D CB -0.066 40.725 40.800 -0.015 0.000 0.913 79 D HN 0.502 nan 8.370 nan 0.000 0.523 80 N N 0.473 119.188 118.700 0.025 0.000 2.622 80 N HA 0.133 4.873 4.740 0.001 0.000 0.304 80 N C 0.959 176.473 175.510 0.006 0.000 1.844 80 N CA -0.025 53.031 53.050 0.009 0.000 0.886 80 N CB 0.483 38.982 38.487 0.020 0.000 1.366 80 N HN -0.071 nan 8.380 nan 0.000 0.491 81 L N 1.241 122.475 121.223 0.018 0.000 1.970 81 L HA -0.217 4.124 4.340 0.001 0.000 0.212 81 L C 3.068 179.999 176.870 0.101 0.000 1.071 81 L CA 2.079 56.977 54.840 0.096 0.000 0.751 81 L CB -0.767 41.289 42.059 -0.005 0.000 0.889 81 L HN 0.349 nan 8.230 nan 0.000 0.432 82 K N 0.524 120.896 120.400 -0.047 0.000 2.077 82 K HA -0.217 4.103 4.320 0.001 0.000 0.213 82 K C 2.055 178.638 176.600 -0.029 0.000 1.051 82 K CA 2.001 58.219 56.287 -0.114 0.000 0.929 82 K CB -2.080 30.256 32.500 -0.273 0.000 0.715 82 K HN 0.586 nan 8.250 nan 0.000 0.451 83 G N -0.160 108.614 108.800 -0.043 0.000 2.402 83 G HA2 -0.149 3.811 3.960 0.001 0.000 0.216 83 G HA3 -0.149 3.811 3.960 0.001 0.000 0.216 83 G C 2.026 176.858 174.900 -0.113 0.000 1.162 83 G CA 1.569 46.634 45.100 -0.058 0.000 0.777 83 G HN 0.502 nan 8.290 nan 0.000 0.539 84 T N 0.954 115.414 114.554 -0.157 0.000 2.746 84 T HA -0.069 4.282 4.350 0.001 0.000 0.267 84 T C 1.391 175.781 174.700 -0.515 0.000 1.039 84 T CA 0.921 62.777 62.100 -0.406 0.000 1.142 84 T CB -0.271 68.286 68.868 -0.519 0.000 0.866 84 T HN 0.253 nan 8.240 nan 0.000 0.444 85 F N 0.537 120.390 119.950 -0.163 0.000 2.668 85 F HA 0.533 5.061 4.527 0.001 0.000 0.297 85 F C 1.665 177.406 175.800 -0.098 0.000 1.124 85 F CA -0.879 57.026 58.000 -0.159 0.000 1.353 85 F CB -0.238 38.619 39.000 -0.238 0.000 0.992 85 F HN 0.040 nan 8.300 nan 0.000 0.524 86 A N -0.070 122.775 122.820 0.042 0.000 2.258 86 A HA 0.404 4.724 4.320 0.001 0.000 0.206 86 A C 1.821 179.435 177.584 0.050 0.000 1.222 86 A CA 1.300 53.375 52.037 0.062 0.000 0.822 86 A CB -0.668 18.358 19.000 0.043 0.000 0.804 86 A HN 0.373 nan 8.150 nan 0.000 0.483 87 A N -1.380 121.464 122.820 0.041 0.000 1.878 87 A HA 0.340 4.661 4.320 0.001 0.000 0.201 87 A C 1.511 179.150 177.584 0.092 0.000 1.684 87 A CA 0.326 52.391 52.037 0.047 0.000 1.113 87 A CB -0.198 18.809 19.000 0.012 0.000 1.131 87 A HN 0.305 nan 8.150 nan 0.000 0.472 88 L N 0.427 121.710 121.223 0.099 0.000 2.265 88 L HA -0.097 4.243 4.340 0.001 0.000 0.215 88 L C 2.631 179.614 176.870 0.189 0.000 1.117 88 L CA 1.408 56.355 54.840 0.177 0.000 0.782 88 L CB -0.218 41.920 42.059 0.132 0.000 0.914 88 L HN 0.475 nan 8.230 nan 0.000 0.441 89 S N 0.160 115.934 115.700 0.122 0.000 2.357 89 S HA -0.199 4.272 4.470 0.001 0.000 0.221 89 S C 1.984 176.719 174.600 0.224 0.000 1.031 89 S CA 1.408 59.715 58.200 0.179 0.000 0.982 89 S CB -0.092 63.195 63.200 0.146 0.000 0.853 89 S HN 0.661 nan 8.310 nan 0.000 0.458 90 E N 0.378 120.655 120.200 0.128 0.000 2.077 90 E HA -0.138 4.212 4.350 0.001 0.000 0.193 90 E C 1.749 178.379 176.600 0.050 0.000 0.989 90 E CA 1.105 57.538 56.400 0.057 0.000 0.800 90 E CB -0.394 29.330 29.700 0.039 0.000 0.746 90 E HN 0.386 nan 8.360 nan 0.000 0.452 91 L N 0.692 121.984 121.223 0.114 0.000 2.465 91 L HA -0.026 4.315 4.340 0.001 0.000 0.224 91 L C 1.696 178.603 176.870 0.061 0.000 1.145 91 L CA 1.475 56.363 54.840 0.079 0.000 0.834 91 L CB -1.195 40.927 42.059 0.104 0.000 0.944 91 L HN 0.265 nan 8.230 nan 0.000 0.451 92 H N -2.712 116.410 119.070 0.086 0.000 2.418 92 H HA -0.013 4.544 4.556 0.001 0.000 0.300 92 H C 2.228 177.605 175.328 0.083 0.000 1.041 92 H CA 1.386 57.540 56.048 0.176 0.000 1.364 92 H CB -0.028 29.984 29.762 0.416 0.000 1.439 92 H HN 0.285 nan 8.280 nan 0.000 0.540 93 C N 0.595 119.877 119.300 -0.029 0.000 2.508 93 C HA -0.099 4.362 4.460 0.001 0.000 0.280 93 C C 2.095 176.847 174.990 -0.397 0.000 1.262 93 C CA 1.182 59.835 59.018 -0.608 0.000 1.706 93 C CB -0.565 26.471 27.740 -1.173 0.000 2.078 93 C HN 0.543 nan 8.230 nan 0.000 0.480 94 D N 0.683 120.888 120.400 -0.325 0.000 2.087 94 D HA -0.099 4.541 4.640 0.001 0.000 0.203 94 D C 2.197 178.142 176.300 -0.592 0.000 0.976 94 D CA 1.175 54.962 54.000 -0.356 0.000 0.865 94 D CB -0.676 40.025 40.800 -0.165 0.000 1.005 94 D HN 0.531 nan 8.370 nan 0.000 0.449 95 K N 0.117 120.327 120.400 -0.317 0.000 2.152 95 K HA -0.064 4.257 4.320 0.001 0.000 0.206 95 K C 2.241 178.672 176.600 -0.281 0.000 1.048 95 K CA 0.786 56.923 56.287 -0.248 0.000 0.933 95 K CB -0.027 32.401 32.500 -0.119 0.000 0.721 95 K HN 0.165 nan 8.250 nan 0.000 0.447 96 L N -1.649 119.407 121.223 -0.279 0.000 2.388 96 L HA 0.089 4.430 4.340 0.001 0.000 0.209 96 L C -0.196 176.697 176.870 0.039 0.000 1.061 96 L CA 0.039 54.809 54.840 -0.117 0.000 0.834 96 L CB -0.217 41.749 42.059 -0.154 0.000 1.029 96 L HN 0.276 nan 8.230 nan 0.000 0.473 97 H N -0.554 118.549 119.070 0.054 0.000 2.794 97 H HA -0.092 4.465 4.556 0.001 0.000 0.334 97 H C -0.964 174.478 175.328 0.189 0.000 1.154 97 H CA -0.373 55.725 56.048 0.082 0.000 1.129 97 H CB -1.402 28.405 29.762 0.074 0.000 1.600 97 H HN -0.004 nan 8.280 nan 0.000 0.410 98 V N 1.237 121.272 119.914 0.203 0.000 2.417 98 V HA 0.106 4.227 4.120 0.001 0.000 0.291 98 V C 0.613 176.709 176.094 0.003 0.000 1.024 98 V CA -0.619 61.652 62.300 -0.049 0.000 0.861 98 V CB 1.840 33.481 31.823 -0.304 0.000 0.985 98 V HN 0.524 nan 8.190 nan 0.000 0.436 99 D N 6.027 126.384 120.400 -0.072 0.000 2.425 99 D HA 0.158 4.798 4.640 0.001 0.000 0.247 99 D C -1.431 174.602 176.300 -0.445 0.000 1.147 99 D CA -0.949 52.983 54.000 -0.114 0.000 0.879 99 D CB 1.558 42.325 40.800 -0.054 0.000 1.179 99 D HN 0.261 nan 8.370 nan 0.000 0.456 100 P HA -0.248 nan 4.420 nan 0.000 0.219 100 P C 1.077 178.149 177.300 -0.380 0.000 1.153 100 P CA 2.165 64.945 63.100 -0.533 0.000 0.865 100 P CB 0.019 31.565 31.700 -0.256 0.000 0.788 101 E N -0.632 119.429 120.200 -0.233 0.000 2.152 101 E HA -0.190 4.161 4.350 0.001 0.000 0.192 101 E C 1.840 178.372 176.600 -0.113 0.000 0.983 101 E CA 1.132 57.465 56.400 -0.112 0.000 0.818 101 E CB -1.640 28.023 29.700 -0.062 0.000 0.758 101 E HN 0.271 nan 8.360 nan 0.000 0.467 102 N N -0.326 118.251 118.700 -0.203 0.000 2.348 102 N HA -0.075 4.666 4.740 0.001 0.000 0.185 102 N C 1.357 176.823 175.510 -0.073 0.000 1.019 102 N CA 1.059 54.036 53.050 -0.122 0.000 0.880 102 N CB -0.349 38.046 38.487 -0.153 0.000 0.965 102 N HN 0.449 nan 8.380 nan 0.000 0.437 103 F N 1.149 121.083 119.950 -0.027 0.000 2.039 103 F HA -0.048 4.479 4.527 0.001 0.000 0.294 103 F C 2.520 178.315 175.800 -0.009 0.000 1.130 103 F CA 0.748 58.730 58.000 -0.030 0.000 1.189 103 F CB -1.070 37.863 39.000 -0.112 0.000 0.983 103 F HN -0.043 nan 8.300 nan 0.000 0.471 104 R N 0.790 121.395 120.500 0.175 0.000 2.139 104 R HA -0.167 4.173 4.340 0.001 0.000 0.243 104 R C 2.122 178.459 176.300 0.062 0.000 1.145 104 R CA 1.210 57.369 56.100 0.099 0.000 0.976 104 R CB -0.927 29.407 30.300 0.056 0.000 0.866 104 R HN 0.365 nan 8.270 nan 0.000 0.449 105 L N -0.441 120.788 121.223 0.009 0.000 1.976 105 L HA -0.196 4.145 4.340 0.001 0.000 0.209 105 L C 2.140 178.992 176.870 -0.030 0.000 1.071 105 L CA 1.398 56.176 54.840 -0.103 0.000 0.746 105 L CB -0.634 41.276 42.059 -0.248 0.000 0.890 105 L HN 0.310 nan 8.230 nan 0.000 0.432 106 L N 0.189 121.446 121.223 0.057 0.000 2.187 106 L HA -0.099 4.242 4.340 0.001 0.000 0.213 106 L C 2.120 179.055 176.870 0.108 0.000 1.100 106 L CA 1.999 56.907 54.840 0.112 0.000 0.765 106 L CB -1.096 41.092 42.059 0.216 0.000 0.904 106 L HN 0.166 nan 8.230 nan 0.000 0.437 107 G N -0.574 108.312 108.800 0.144 0.000 2.434 107 G HA2 -0.274 3.686 3.960 0.001 0.000 0.214 107 G HA3 -0.274 3.686 3.960 0.001 0.000 0.214 107 G C 1.366 176.312 174.900 0.077 0.000 1.202 107 G CA 0.628 45.817 45.100 0.149 0.000 0.788 107 G HN 0.478 nan 8.290 nan 0.000 0.539 108 N N 0.621 119.367 118.700 0.076 0.000 2.272 108 N HA -0.104 4.637 4.740 0.001 0.000 0.185 108 N C 2.186 177.730 175.510 0.056 0.000 1.014 108 N CA 0.963 54.056 53.050 0.073 0.000 0.870 108 N CB -0.323 38.208 38.487 0.075 0.000 0.975 108 N HN 0.220 nan 8.380 nan 0.000 0.433 109 V N 1.079 121.022 119.914 0.049 0.000 2.453 109 V HA -0.125 3.996 4.120 0.001 0.000 0.247 109 V C 2.273 178.354 176.094 -0.022 0.000 1.048 109 V CA 0.811 63.137 62.300 0.043 0.000 1.049 109 V CB -0.448 31.417 31.823 0.070 0.000 0.672 109 V HN 0.180 nan 8.190 nan 0.000 0.457 110 L N -0.096 121.087 121.223 -0.066 0.000 2.141 110 L HA -0.064 4.276 4.340 0.001 0.000 0.209 110 L C 2.241 179.013 176.870 -0.162 0.000 1.094 110 L CA 1.718 56.462 54.840 -0.161 0.000 0.763 110 L CB -0.345 41.518 42.059 -0.327 0.000 0.908 110 L HN 0.120 nan 8.230 nan 0.000 0.437 111 V N -1.652 118.211 119.914 -0.085 0.000 2.453 111 V HA -0.194 3.926 4.120 0.001 0.000 0.247 111 V C 2.422 178.412 176.094 -0.174 0.000 1.048 111 V CA 1.366 63.613 62.300 -0.089 0.000 1.049 111 V CB -0.119 31.771 31.823 0.111 0.000 0.672 111 V HN 0.298 nan 8.190 nan 0.000 0.457 112 V N -0.283 119.584 119.914 -0.079 0.000 2.358 112 V HA -0.188 3.933 4.120 0.001 0.000 0.246 112 V C 2.407 178.436 176.094 -0.108 0.000 1.047 112 V CA 1.812 64.072 62.300 -0.066 0.000 1.035 112 V CB -0.139 31.683 31.823 -0.002 0.000 0.658 112 V HN 0.408 nan 8.190 nan 0.000 0.452 113 V N -0.162 119.694 119.914 -0.097 0.000 2.427 113 V HA -0.234 3.886 4.120 0.001 0.000 0.248 113 V C 2.288 178.339 176.094 -0.073 0.000 1.051 113 V CA 1.760 64.033 62.300 -0.045 0.000 1.048 113 V CB -0.548 31.242 31.823 -0.054 0.000 0.666 113 V HN 0.441 nan 8.190 nan 0.000 0.456 114 L N 0.350 121.423 121.223 -0.249 0.000 2.012 114 L HA -0.207 4.133 4.340 0.001 0.000 0.210 114 L C 2.805 179.438 176.870 -0.395 0.000 1.073 114 L CA 1.746 56.402 54.840 -0.306 0.000 0.748 114 L CB -0.986 40.652 42.059 -0.702 0.000 0.891 114 L HN 0.347 nan 8.230 nan 0.000 0.431 115 A N 1.176 123.594 122.820 -0.670 0.000 1.903 115 A HA -0.283 4.037 4.320 0.001 0.000 0.219 115 A C 2.380 179.901 177.584 -0.106 0.000 1.191 115 A CA 2.490 54.299 52.037 -0.379 0.000 0.638 115 A CB -0.723 18.186 19.000 -0.150 0.000 0.823 115 A HN 0.599 nan 8.150 nan 0.000 0.451 116 R N -2.290 118.149 120.500 -0.102 0.000 2.153 116 R HA -0.041 4.300 4.340 0.001 0.000 0.218 116 R C 1.933 178.104 176.300 -0.215 0.000 1.072 116 R CA 1.366 57.391 56.100 -0.125 0.000 0.990 116 R CB -0.665 29.546 30.300 -0.148 0.000 0.889 116 R HN 0.652 nan 8.270 nan 0.000 0.452 117 H N -0.226 118.682 119.070 -0.272 0.000 2.403 117 H HA 0.024 4.581 4.556 0.001 0.000 0.298 117 H C 0.408 175.331 175.328 -0.675 0.000 1.059 117 H CA 1.185 56.919 56.048 -0.524 0.000 1.363 117 H CB 0.222 29.545 29.762 -0.731 0.000 1.410 117 H HN 0.242 nan 8.280 nan 0.000 0.528 118 F N 0.146 120.100 119.950 0.007 0.000 2.735 118 F HA 0.264 4.792 4.527 0.001 0.000 0.304 118 F C 1.769 177.615 175.800 0.076 0.000 1.119 118 F CA 0.106 58.132 58.000 0.044 0.000 1.280 118 F CB 0.297 39.345 39.000 0.081 0.000 0.994 118 F HN 0.104 nan 8.300 nan 0.000 0.520 119 G N 1.664 110.546 108.800 0.136 0.000 2.651 119 G HA2 -0.452 3.508 3.960 0.001 0.000 0.387 119 G HA3 -0.452 3.508 3.960 0.001 0.000 0.387 119 G C 1.454 176.460 174.900 0.177 0.000 1.291 119 G CA 1.187 46.358 45.100 0.117 0.000 0.958 119 G HN 0.397 nan 8.290 nan 0.000 0.549 120 K N 0.785 121.261 120.400 0.126 0.000 2.209 120 K HA -0.019 4.301 4.320 0.001 0.000 0.204 120 K C 1.934 178.611 176.600 0.128 0.000 1.048 120 K CA 1.380 57.734 56.287 0.112 0.000 0.940 120 K CB -0.112 32.432 32.500 0.072 0.000 0.729 120 K HN 0.461 nan 8.250 nan 0.000 0.451 121 D N 0.100 120.596 120.400 0.160 0.000 2.392 121 D HA -0.127 4.514 4.640 0.001 0.000 0.228 121 D C 0.062 176.474 176.300 0.187 0.000 1.003 121 D CA 0.615 54.707 54.000 0.153 0.000 0.917 121 D CB -0.046 40.855 40.800 0.168 0.000 0.890 121 D HN 0.100 nan 8.370 nan 0.000 0.532 122 F N 2.742 122.750 119.950 0.097 0.000 2.759 122 F HA 0.088 4.615 4.527 0.001 0.000 0.322 122 F C 0.668 176.510 175.800 0.070 0.000 1.199 122 F CA -0.893 57.156 58.000 0.081 0.000 1.272 122 F CB -0.533 38.529 39.000 0.104 0.000 1.467 122 F HN -0.287 nan 8.300 nan 0.000 0.561 123 T N 0.579 115.058 114.554 -0.124 0.000 2.908 123 T HA 0.039 4.389 4.350 0.001 0.000 0.325 123 T C -1.571 173.017 174.700 -0.188 0.000 1.092 123 T CA -1.142 60.895 62.100 -0.106 0.000 1.125 123 T CB 0.801 69.626 68.868 -0.073 0.000 1.016 123 T HN 0.176 nan 8.240 nan 0.000 0.550 124 P HA -0.059 nan 4.420 nan 0.000 0.221 124 P C 1.149 178.391 177.300 -0.097 0.000 1.145 124 P CA 0.879 63.936 63.100 -0.072 0.000 0.795 124 P CB 0.074 31.761 31.700 -0.022 0.000 0.775 125 E N -0.944 119.196 120.200 -0.101 0.000 2.046 125 E HA -0.110 4.241 4.350 0.001 0.000 0.190 125 E C 1.763 178.288 176.600 -0.126 0.000 0.982 125 E CA 0.772 57.119 56.400 -0.088 0.000 0.800 125 E CB -1.169 28.491 29.700 -0.067 0.000 0.756 125 E HN 0.109 nan 8.360 nan 0.000 0.449 126 L N 0.759 121.864 121.223 -0.197 0.000 2.179 126 L HA -0.063 4.277 4.340 0.001 0.000 0.208 126 L C 2.214 178.929 176.870 -0.259 0.000 1.096 126 L CA 1.675 56.382 54.840 -0.221 0.000 0.779 126 L CB -0.446 41.468 42.059 -0.242 0.000 0.922 126 L HN 0.144 nan 8.230 nan 0.000 0.443 127 Q N -0.707 118.796 119.800 -0.495 0.000 2.046 127 Q HA -0.186 4.155 4.340 0.001 0.000 0.200 127 Q C 2.168 178.164 176.000 -0.006 0.000 0.975 127 Q CA 1.552 57.212 55.803 -0.238 0.000 0.836 127 Q CB -0.187 28.454 28.738 -0.162 0.000 0.896 127 Q HN 0.539 nan 8.270 nan 0.000 0.428 128 A N 0.546 123.335 122.820 -0.051 0.000 1.969 128 A HA -0.334 3.986 4.320 0.001 0.000 0.223 128 A C 2.260 179.830 177.584 -0.023 0.000 1.218 128 A CA 2.412 54.434 52.037 -0.024 0.000 0.667 128 A CB -1.090 17.884 19.000 -0.043 0.000 0.826 128 A HN 0.502 nan 8.150 nan 0.000 0.472 129 S N -2.080 113.585 115.700 -0.058 0.000 2.335 129 S HA -0.090 4.380 4.470 0.001 0.000 0.217 129 S C 1.808 176.341 174.600 -0.112 0.000 1.032 129 S CA 1.352 59.481 58.200 -0.118 0.000 0.985 129 S CB -0.585 62.490 63.200 -0.208 0.000 0.896 129 S HN 0.629 nan 8.310 nan 0.000 0.445 130 Y N 2.433 122.739 120.300 0.011 0.000 2.241 130 Y HA -0.188 4.363 4.550 0.001 0.000 0.286 130 Y C 2.757 178.703 175.900 0.078 0.000 1.166 130 Y CA 1.232 59.382 58.100 0.084 0.000 1.203 130 Y CB -0.332 38.258 38.460 0.217 0.000 0.977 130 Y HN 0.228 nan 8.280 nan 0.000 0.529 131 Q N 0.481 120.391 119.800 0.183 0.000 2.084 131 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 131 Q C 2.022 178.060 176.000 0.063 0.000 0.978 131 Q CA 1.537 57.415 55.803 0.125 0.000 0.844 131 Q CB -0.347 28.446 28.738 0.092 0.000 0.898 131 Q HN 0.546 nan 8.270 nan 0.000 0.426 132 K N -0.070 120.338 120.400 0.014 0.000 2.103 132 K HA -0.088 4.232 4.320 0.001 0.000 0.207 132 K C 2.187 178.761 176.600 -0.043 0.000 1.048 132 K CA 1.395 57.665 56.287 -0.028 0.000 0.930 132 K CB -0.132 32.332 32.500 -0.060 0.000 0.716 132 K HN -0.003 nan 8.250 nan 0.000 0.444 133 V N 1.034 120.923 119.914 -0.042 0.000 2.323 133 V HA -0.177 3.943 4.120 0.001 0.000 0.244 133 V C 2.291 178.389 176.094 0.007 0.000 1.041 133 V CA 1.278 63.545 62.300 -0.055 0.000 1.025 133 V CB -0.230 31.535 31.823 -0.096 0.000 0.656 133 V HN 0.061 nan 8.190 nan 0.000 0.451 134 V N 0.486 120.475 119.914 0.125 0.000 2.407 134 V HA -0.256 3.865 4.120 0.001 0.000 0.248 134 V C 2.724 178.840 176.094 0.036 0.000 1.055 134 V CA 1.954 64.354 62.300 0.167 0.000 1.049 134 V CB -1.134 30.819 31.823 0.217 0.000 0.662 134 V HN 0.548 nan 8.190 nan 0.000 0.455 135 A N 0.635 123.464 122.820 0.015 0.000 1.865 135 A HA -0.143 4.177 4.320 0.001 0.000 0.217 135 A C 2.456 179.988 177.584 -0.088 0.000 1.191 135 A CA 2.155 54.178 52.037 -0.024 0.000 0.623 135 A CB -1.372 17.620 19.000 -0.013 0.000 0.826 135 A HN 0.521 nan 8.150 nan 0.000 0.444 136 G N -0.742 107.991 108.800 -0.112 0.000 2.418 136 G HA2 -0.122 3.838 3.960 0.001 0.000 0.217 136 G HA3 -0.122 3.838 3.960 0.001 0.000 0.217 136 G C 1.496 176.222 174.900 -0.291 0.000 1.158 136 G CA 1.310 46.310 45.100 -0.167 0.000 0.771 136 G HN 0.354 nan 8.290 nan 0.000 0.545 137 V N 1.446 121.128 119.914 -0.387 0.000 2.427 137 V HA -0.079 4.042 4.120 0.001 0.000 0.248 137 V C 3.256 178.926 176.094 -0.706 0.000 1.051 137 V CA 1.809 63.661 62.300 -0.746 0.000 1.048 137 V CB -0.742 30.520 31.823 -0.936 0.000 0.666 137 V HN 0.496 nan 8.190 nan 0.000 0.456 138 A N 0.987 123.560 122.820 -0.412 0.000 1.835 138 A HA -0.238 4.083 4.320 0.001 0.000 0.215 138 A C 2.072 179.475 177.584 -0.302 0.000 1.199 138 A CA 2.058 53.907 52.037 -0.312 0.000 0.615 138 A CB -0.816 18.140 19.000 -0.074 0.000 0.838 138 A HN 0.576 nan 8.150 nan 0.000 0.444 139 N N 0.635 119.214 118.700 -0.202 0.000 2.192 139 N HA -0.177 4.564 4.740 0.001 0.000 0.188 139 N C 1.744 177.149 175.510 -0.174 0.000 1.013 139 N CA 1.662 54.627 53.050 -0.141 0.000 0.863 139 N CB -0.572 37.854 38.487 -0.102 0.000 0.990 139 N HN 0.533 nan 8.380 nan 0.000 0.430 140 A N 0.927 123.567 122.820 -0.300 0.000 1.930 140 A HA 0.069 4.389 4.320 0.001 0.000 0.215 140 A C 2.282 179.697 177.584 -0.283 0.000 1.176 140 A CA 0.530 52.396 52.037 -0.284 0.000 0.632 140 A CB -0.510 18.279 19.000 -0.353 0.000 0.819 140 A HN 0.192 nan 8.150 nan 0.000 0.445 141 L N -1.110 119.772 121.223 -0.568 0.000 2.465 141 L HA -0.055 4.286 4.340 0.001 0.000 0.224 141 L C 2.392 179.002 176.870 -0.434 0.000 1.145 141 L CA 0.754 55.169 54.840 -0.708 0.000 0.834 141 L CB -0.134 41.028 42.059 -1.495 0.000 0.944 141 L HN 0.464 nan 8.230 nan 0.000 0.451 142 A N -2.283 120.374 122.820 -0.271 0.000 2.382 142 A HA -0.038 4.282 4.320 0.001 0.000 0.228 142 A C 1.740 179.331 177.584 0.011 0.000 1.217 142 A CA -0.095 51.787 52.037 -0.259 0.000 0.923 142 A CB -0.347 18.505 19.000 -0.248 0.000 0.979 142 A HN 0.339 nan 8.150 nan 0.000 0.515 143 H N 1.134 120.168 119.070 -0.060 0.000 2.362 143 H HA -0.183 4.373 4.556 0.001 0.000 0.294 143 H C 1.625 176.910 175.328 -0.071 0.000 1.113 143 H CA 2.581 58.614 56.048 -0.025 0.000 1.253 143 H CB -0.011 29.743 29.762 -0.014 0.000 1.363 143 H HN 0.417 nan 8.280 nan 0.000 0.494 144 K N -0.319 120.056 120.400 -0.043 0.000 2.862 144 K HA 0.128 4.449 4.320 0.001 0.000 0.229 144 K C -0.303 176.144 176.600 -0.254 0.000 1.107 144 K CA -0.018 56.109 56.287 -0.268 0.000 1.222 144 K CB -1.052 31.429 32.500 -0.030 0.000 1.067 144 K HN 0.455 nan 8.250 nan 0.000 0.464 145 Y N 1.074 121.088 120.300 -0.476 0.000 2.774 145 Y HA 0.216 4.766 4.550 0.001 0.000 0.305 145 Y C 0.432 176.232 175.900 -0.166 0.000 1.067 145 Y CA -1.603 56.369 58.100 -0.214 0.000 1.304 145 Y CB -0.323 38.105 38.460 -0.053 0.000 1.209 145 Y HN 0.653 nan 8.280 nan 0.000 0.543 146 H N 0.000 119.116 119.070 0.076 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.070 56.048 0.037 0.000 1.023 146 H CB 0.000 29.765 29.762 0.004 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496