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 2bcx_1_A DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKDTDSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MM 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.897 176.870 0.046 0.000 1.165 4 L CA 0.000 54.879 54.840 0.066 0.000 0.813 4 L CB 0.000 42.134 42.059 0.124 0.000 0.961 5 T N -3.071 111.499 114.554 0.027 0.000 2.766 5 T HA 0.198 4.549 4.350 0.001 0.000 0.295 5 T C 0.837 175.547 174.700 0.017 0.000 1.024 5 T CA -0.486 61.623 62.100 0.015 0.000 1.018 5 T CB 1.307 70.175 68.868 0.000 0.000 1.002 5 T HN 0.609 nan 8.240 nan 0.000 0.532 6 E N 0.406 120.615 120.200 0.015 0.000 2.106 6 E HA -0.103 4.248 4.350 0.001 0.000 0.192 6 E C 2.060 178.662 176.600 0.003 0.000 0.984 6 E CA 1.127 57.540 56.400 0.021 0.000 0.806 6 E CB -0.156 29.554 29.700 0.017 0.000 0.750 6 E HN 0.800 nan 8.360 nan 0.000 0.458 7 E N 0.590 120.779 120.200 -0.018 0.000 2.106 7 E HA -0.170 4.181 4.350 0.001 0.000 0.192 7 E C 2.131 178.676 176.600 -0.093 0.000 0.984 7 E CA 0.749 57.125 56.400 -0.040 0.000 0.806 7 E CB 0.051 29.729 29.700 -0.036 0.000 0.750 7 E HN 0.311 nan 8.360 nan 0.000 0.458 8 Q N 0.080 119.807 119.800 -0.122 0.000 2.079 8 Q HA -0.142 4.199 4.340 0.001 0.000 0.200 8 Q C 2.205 177.994 176.000 -0.352 0.000 0.974 8 Q CA 0.820 56.442 55.803 -0.302 0.000 0.840 8 Q CB 0.045 28.661 28.738 -0.204 0.000 0.898 8 Q HN 0.285 nan 8.270 nan 0.000 0.430 9 I N 0.921 121.472 120.570 -0.032 0.000 2.226 9 I HA -0.226 3.945 4.170 0.001 0.000 0.245 9 I C 2.362 178.604 176.117 0.209 0.000 1.100 9 I CA 1.309 62.731 61.300 0.203 0.000 1.374 9 I CB -1.480 36.650 38.000 0.217 0.000 1.057 9 I HN 0.127 nan 8.210 nan 0.000 0.413 10 A N 0.619 123.473 122.820 0.058 0.000 1.933 10 A HA -0.203 4.118 4.320 0.001 0.000 0.218 10 A C 2.248 179.852 177.584 0.033 0.000 1.175 10 A CA 1.515 53.570 52.037 0.030 0.000 0.628 10 A CB -0.572 18.424 19.000 -0.006 0.000 0.814 10 A HN 0.490 nan 8.150 nan 0.000 0.444 11 E N -0.955 119.213 120.200 -0.054 0.000 2.077 11 E HA -0.160 4.191 4.350 0.001 0.000 0.193 11 E C 1.590 178.288 176.600 0.162 0.000 0.989 11 E CA 1.262 57.636 56.400 -0.044 0.000 0.800 11 E CB -0.309 29.259 29.700 -0.221 0.000 0.746 11 E HN 0.657 nan 8.360 nan 0.000 0.452 12 F N 1.337 121.471 119.950 0.307 0.000 2.365 12 F HA -0.078 4.450 4.527 0.002 0.000 0.300 12 F C 2.239 178.398 175.800 0.598 0.000 1.090 12 F CA 0.760 59.063 58.000 0.504 0.000 1.408 12 F CB -0.462 38.837 39.000 0.499 0.000 1.060 12 F HN -0.109 nan 8.300 nan 0.000 0.534 13 K N 0.927 121.610 120.400 0.471 0.000 2.097 13 K HA -0.182 4.138 4.320 0.001 0.000 0.205 13 K C 2.031 178.698 176.600 0.113 0.000 1.050 13 K CA 1.289 57.567 56.287 -0.016 0.000 0.938 13 K CB -0.311 32.023 32.500 -0.277 0.000 0.718 13 K HN 0.093 nan 8.250 nan 0.000 0.442 14 E N 0.034 120.330 120.200 0.161 0.000 2.058 14 E HA -0.117 4.234 4.350 0.001 0.000 0.194 14 E C 1.690 178.422 176.600 0.220 0.000 0.997 14 E CA 1.686 58.175 56.400 0.147 0.000 0.801 14 E CB -0.460 29.313 29.700 0.121 0.000 0.746 14 E HN 0.322 nan 8.360 nan 0.000 0.450 15 A N -0.065 122.963 122.820 0.347 0.000 1.877 15 A HA -0.163 4.158 4.320 0.001 0.000 0.216 15 A C 2.241 180.017 177.584 0.321 0.000 1.186 15 A CA 1.528 53.818 52.037 0.421 0.000 0.620 15 A CB -1.107 18.271 19.000 0.630 0.000 0.822 15 A HN 0.473 nan 8.150 nan 0.000 0.443 16 F N 1.997 121.903 119.950 -0.073 0.000 2.120 16 F HA -0.237 4.291 4.527 0.001 0.000 0.300 16 F C 2.722 178.462 175.800 -0.100 0.000 1.095 16 F CA 2.177 59.901 58.000 -0.460 0.000 1.249 16 F CB -0.238 38.474 39.000 -0.480 0.000 0.995 16 F HN 0.318 nan 8.300 nan 0.000 0.480 17 S N -0.043 115.773 115.700 0.193 0.000 2.507 17 S HA -0.117 4.354 4.470 0.001 0.000 0.235 17 S C 1.794 176.417 174.600 0.038 0.000 0.988 17 S CA 1.050 59.316 58.200 0.111 0.000 0.944 17 S CB -0.984 62.270 63.200 0.090 0.000 0.762 17 S HN 0.505 nan 8.310 nan 0.000 0.526 18 L N -1.087 120.180 121.223 0.074 0.000 2.554 18 L HA 0.273 4.614 4.340 0.001 0.000 0.226 18 L C 1.524 178.257 176.870 -0.229 0.000 1.137 18 L CA 0.597 55.415 54.840 -0.037 0.000 0.863 18 L CB -0.285 41.776 42.059 0.003 0.000 0.985 18 L HN 0.301 nan 8.230 nan 0.000 0.451 19 F N -1.307 118.535 119.950 -0.181 0.000 2.637 19 F HA 0.087 4.615 4.527 0.001 0.000 0.284 19 F C 1.100 176.750 175.800 -0.251 0.000 1.105 19 F CA -0.392 57.475 58.000 -0.221 0.000 1.356 19 F CB 0.354 39.166 39.000 -0.313 0.000 1.096 19 F HN -0.116 nan 8.300 nan 0.000 0.616 20 D N 1.756 122.065 120.400 -0.151 0.000 2.489 20 D HA -0.030 4.611 4.640 0.001 0.000 0.237 20 D C 1.415 177.682 176.300 -0.054 0.000 1.212 20 D CA 0.300 54.216 54.000 -0.141 0.000 1.058 20 D CB 0.247 40.971 40.800 -0.127 0.000 1.098 20 D HN 0.111 nan 8.370 nan 0.000 0.509 21 K N 2.061 122.431 120.400 -0.050 0.000 2.103 21 K HA -0.197 4.124 4.320 0.001 0.000 0.207 21 K C 0.588 177.177 176.600 -0.019 0.000 1.048 21 K CA 1.652 57.916 56.287 -0.038 0.000 0.930 21 K CB 0.222 32.701 32.500 -0.036 0.000 0.716 21 K HN 0.379 nan 8.250 nan 0.000 0.444 22 D N -1.722 118.673 120.400 -0.007 0.000 2.349 22 D HA 0.080 4.720 4.640 0.001 0.000 0.214 22 D C 0.935 177.244 176.300 0.014 0.000 1.063 22 D CA 0.589 54.591 54.000 0.003 0.000 0.847 22 D CB 0.135 40.940 40.800 0.007 0.000 0.933 22 D HN 0.331 nan 8.370 nan 0.000 0.513 23 G N 2.090 110.903 108.800 0.022 0.000 2.225 23 G HA2 -0.324 3.636 3.960 0.001 0.000 0.267 23 G HA3 -0.324 3.636 3.960 0.001 0.000 0.267 23 G C 0.552 175.487 174.900 0.058 0.000 1.024 23 G CA 0.607 45.733 45.100 0.043 0.000 0.784 23 G HN 0.575 nan 8.290 nan 0.000 0.507 24 D N -0.401 120.039 120.400 0.067 0.000 2.328 24 D HA 0.323 4.964 4.640 0.001 0.000 0.226 24 D C 1.733 178.097 176.300 0.106 0.000 1.066 24 D CA 0.540 54.581 54.000 0.069 0.000 0.861 24 D CB -0.564 40.268 40.800 0.053 0.000 0.912 24 D HN 1.516 nan 8.370 nan 0.000 0.521 25 G N 0.200 109.112 108.800 0.186 0.000 2.176 25 G HA2 -0.236 3.725 3.960 0.001 0.000 0.253 25 G HA3 -0.236 3.725 3.960 0.001 0.000 0.253 25 G C 0.369 175.515 174.900 0.409 0.000 0.979 25 G CA 0.611 45.857 45.100 0.244 0.000 0.641 25 G HN 0.873 nan 8.290 nan 0.000 0.530 26 T N -1.647 113.110 114.554 0.337 0.000 2.906 26 T HA 0.757 5.107 4.350 0.001 0.000 0.295 26 T C -0.426 174.326 174.700 0.087 0.000 1.061 26 T CA -0.913 61.361 62.100 0.290 0.000 1.000 26 T CB 2.600 71.559 68.868 0.152 0.000 1.103 26 T HN 0.577 nan 8.240 nan 0.000 0.486 27 I N 3.074 123.647 120.570 0.006 0.000 2.355 27 I HA 0.384 4.555 4.170 0.001 0.000 0.288 27 I C 0.909 177.017 176.117 -0.016 0.000 0.999 27 I CA -0.758 60.470 61.300 -0.121 0.000 1.163 27 I CB 1.926 39.764 38.000 -0.271 0.000 1.316 27 I HN 0.965 nan 8.210 nan 0.000 0.454 28 T N 0.010 114.562 114.554 -0.004 0.000 2.897 28 T HA 0.195 4.546 4.350 0.001 0.000 0.278 28 T C 1.386 176.098 174.700 0.018 0.000 0.981 28 T CA -0.074 62.035 62.100 0.015 0.000 0.973 28 T CB 1.443 70.321 68.868 0.016 0.000 1.092 28 T HN 0.714 nan 8.240 nan 0.000 0.543 29 T N -1.308 113.258 114.554 0.020 0.000 2.759 29 T HA -0.151 4.200 4.350 0.001 0.000 0.269 29 T C 1.786 176.501 174.700 0.025 0.000 1.042 29 T CA 1.325 63.438 62.100 0.023 0.000 1.140 29 T CB -0.479 68.400 68.868 0.018 0.000 0.864 29 T HN 0.706 nan 8.240 nan 0.000 0.455 30 K N 1.127 121.539 120.400 0.020 0.000 2.057 30 K HA -0.108 4.213 4.320 0.001 0.000 0.206 30 K C 2.437 179.049 176.600 0.019 0.000 1.050 30 K CA 1.469 57.766 56.287 0.016 0.000 0.935 30 K CB -0.090 32.416 32.500 0.010 0.000 0.715 30 K HN 0.539 nan 8.250 nan 0.000 0.439 31 E N 0.482 120.694 120.200 0.021 0.000 2.072 31 E HA -0.199 4.152 4.350 0.001 0.000 0.191 31 E C 1.972 178.618 176.600 0.077 0.000 0.985 31 E CA 0.965 57.381 56.400 0.026 0.000 0.801 31 E CB -0.103 29.604 29.700 0.011 0.000 0.750 31 E HN 0.178 nan 8.360 nan 0.000 0.452 32 L N 0.911 122.198 121.223 0.107 0.000 2.042 32 L HA -0.078 4.263 4.340 0.001 0.000 0.210 32 L C 2.172 179.117 176.870 0.124 0.000 1.076 32 L CA 2.280 57.228 54.840 0.179 0.000 0.749 32 L CB -0.923 41.199 42.059 0.104 0.000 0.893 32 L HN 0.101 nan 8.230 nan 0.000 0.432 33 G N -2.067 106.772 108.800 0.065 0.000 2.422 33 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 33 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 33 G C 1.431 176.344 174.900 0.022 0.000 1.146 33 G CA 1.111 46.236 45.100 0.041 0.000 0.769 33 G HN 0.444 nan 8.290 nan 0.000 0.547 34 T N 0.778 115.337 114.554 0.009 0.000 2.746 34 T HA -0.102 4.248 4.350 0.001 0.000 0.267 34 T C 2.553 177.227 174.700 -0.045 0.000 1.039 34 T CA 1.221 63.309 62.100 -0.020 0.000 1.142 34 T CB -0.232 68.617 68.868 -0.032 0.000 0.866 34 T HN 0.064 nan 8.240 nan 0.000 0.444 35 V N 1.376 121.251 119.914 -0.065 0.000 2.343 35 V HA -0.159 3.962 4.120 0.001 0.000 0.247 35 V C 2.467 178.531 176.094 -0.049 0.000 1.051 35 V CA 1.615 63.829 62.300 -0.144 0.000 1.036 35 V CB -0.559 31.052 31.823 -0.354 0.000 0.654 35 V HN 0.479 nan 8.190 nan 0.000 0.451 36 M N -0.966 118.648 119.600 0.024 0.000 2.159 36 M HA -0.170 4.311 4.480 0.001 0.000 0.263 36 M C 2.438 178.744 176.300 0.010 0.000 1.063 36 M CA 1.779 57.102 55.300 0.037 0.000 1.110 36 M CB -0.380 32.254 32.600 0.058 0.000 1.374 36 M HN 0.185 nan 8.290 nan 0.000 0.411 37 R N -0.137 120.364 120.500 0.000 0.000 2.081 37 R HA -0.118 4.223 4.340 0.001 0.000 0.235 37 R C 2.440 178.731 176.300 -0.015 0.000 1.131 37 R CA 1.846 57.943 56.100 -0.006 0.000 0.960 37 R CB -0.479 29.816 30.300 -0.007 0.000 0.856 37 R HN 0.461 nan 8.270 nan 0.000 0.436 38 S N 0.608 116.290 115.700 -0.029 0.000 2.442 38 S HA -0.068 4.403 4.470 0.001 0.000 0.236 38 S C 1.727 176.309 174.600 -0.030 0.000 1.007 38 S CA 0.893 59.071 58.200 -0.037 0.000 0.965 38 S CB -0.154 63.010 63.200 -0.061 0.000 0.773 38 S HN 0.266 nan 8.310 nan 0.000 0.504 39 L N 0.718 121.928 121.223 -0.023 0.000 2.592 39 L HA 0.371 4.711 4.340 0.001 0.000 0.227 39 L C 1.714 178.578 176.870 -0.009 0.000 1.127 39 L CA 0.321 55.152 54.840 -0.015 0.000 0.884 39 L CB -0.291 41.765 42.059 -0.004 0.000 1.065 39 L HN 0.608 nan 8.230 nan 0.000 0.457 40 G N -0.076 108.720 108.800 -0.008 0.000 2.159 40 G HA2 -0.222 3.739 3.960 0.001 0.000 0.227 40 G HA3 -0.222 3.739 3.960 0.001 0.000 0.227 40 G C 0.054 174.954 174.900 0.000 0.000 0.986 40 G CA -0.400 44.697 45.100 -0.005 0.000 0.651 40 G HN 0.417 nan 8.290 nan 0.000 0.523 41 Q N 0.046 119.849 119.800 0.004 0.000 2.282 41 Q HA 0.534 4.875 4.340 0.001 0.000 0.260 41 Q C -0.522 175.483 176.000 0.009 0.000 0.964 41 Q CA -0.719 55.089 55.803 0.009 0.000 0.880 41 Q CB 1.165 29.913 28.738 0.016 0.000 1.286 41 Q HN 0.195 nan 8.270 nan 0.000 0.445 42 N N 3.332 122.037 118.700 0.008 0.000 2.886 42 N HA 0.218 4.959 4.740 0.001 0.000 0.285 42 N C -2.447 173.069 175.510 0.010 0.000 1.706 42 N CA -0.969 52.086 53.050 0.008 0.000 0.904 42 N CB 1.026 39.516 38.487 0.005 0.000 1.224 42 N HN 0.488 nan 8.380 nan 0.000 0.488 43 P HA 0.021 nan 4.420 nan 0.000 0.269 43 P C 0.457 177.763 177.300 0.011 0.000 1.215 43 P CA 0.047 63.155 63.100 0.014 0.000 0.780 43 P CB 0.613 32.324 31.700 0.019 0.000 0.898 44 T N -1.527 113.033 114.554 0.009 0.000 2.816 44 T HA 0.126 4.477 4.350 0.001 0.000 0.282 44 T C 1.221 175.926 174.700 0.009 0.000 0.993 44 T CA -0.500 61.604 62.100 0.008 0.000 0.994 44 T CB 0.732 69.603 68.868 0.006 0.000 1.025 44 T HN 0.308 nan 8.240 nan 0.000 0.529 45 E N 0.709 120.914 120.200 0.008 0.000 2.085 45 E HA -0.110 4.241 4.350 0.001 0.000 0.194 45 E C 2.407 179.012 176.600 0.008 0.000 0.994 45 E CA 1.604 58.009 56.400 0.009 0.000 0.801 45 E CB -0.884 28.820 29.700 0.008 0.000 0.743 45 E HN 0.831 nan 8.360 nan 0.000 0.453 46 A N 0.978 123.802 122.820 0.007 0.000 1.930 46 A HA -0.186 4.135 4.320 0.001 0.000 0.217 46 A C 2.111 179.698 177.584 0.006 0.000 1.175 46 A CA 1.517 53.557 52.037 0.006 0.000 0.627 46 A CB -0.385 18.618 19.000 0.004 0.000 0.815 46 A HN 0.249 nan 8.150 nan 0.000 0.443 47 E N -0.165 120.039 120.200 0.007 0.000 2.051 47 E HA -0.154 4.197 4.350 0.001 0.000 0.192 47 E C 1.907 178.512 176.600 0.009 0.000 0.991 47 E CA 1.085 57.490 56.400 0.007 0.000 0.799 47 E CB -0.183 29.523 29.700 0.008 0.000 0.748 47 E HN 0.637 nan 8.360 nan 0.000 0.449 48 L N 0.572 121.802 121.223 0.013 0.000 2.083 48 L HA -0.206 4.134 4.340 0.001 0.000 0.209 48 L C 2.721 179.598 176.870 0.013 0.000 1.083 48 L CA 0.946 55.796 54.840 0.016 0.000 0.752 48 L CB -0.287 41.784 42.059 0.020 0.000 0.899 48 L HN 0.183 nan 8.230 nan 0.000 0.433 49 Q N 0.245 120.051 119.800 0.010 0.000 2.124 49 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 49 Q C 1.729 177.732 176.000 0.006 0.000 0.977 49 Q CA 1.734 57.542 55.803 0.009 0.000 0.850 49 Q CB -0.133 28.609 28.738 0.008 0.000 0.901 49 Q HN 0.410 nan 8.270 nan 0.000 0.429 50 D N -0.815 119.587 120.400 0.004 0.000 2.149 50 D HA -0.109 4.531 4.640 0.001 0.000 0.201 50 D C 1.826 178.125 176.300 -0.003 0.000 0.972 50 D CA 1.050 55.050 54.000 -0.000 0.000 0.835 50 D CB -0.122 40.677 40.800 -0.001 0.000 0.966 50 D HN 0.375 nan 8.370 nan 0.000 0.476 51 M N 0.176 119.776 119.600 -0.001 0.000 2.117 51 M HA -0.126 4.354 4.480 0.001 0.000 0.262 51 M C 2.067 178.363 176.300 -0.008 0.000 1.065 51 M CA 0.987 56.283 55.300 -0.006 0.000 1.114 51 M CB -0.001 32.599 32.600 -0.000 0.000 1.361 51 M HN -0.007 nan 8.290 nan 0.000 0.408 52 I N 0.314 120.884 120.570 0.001 0.000 2.202 52 I HA -0.237 3.934 4.170 0.001 0.000 0.242 52 I C 1.784 177.904 176.117 0.004 0.000 1.091 52 I CA 1.655 62.959 61.300 0.006 0.000 1.368 52 I CB -1.626 36.382 38.000 0.014 0.000 1.058 52 I HN 0.360 nan 8.210 nan 0.000 0.410 53 N N 0.880 119.581 118.700 0.002 0.000 2.094 53 N HA -0.201 4.540 4.740 0.001 0.000 0.191 53 N C 1.624 177.130 175.510 -0.006 0.000 1.023 53 N CA 1.217 54.267 53.050 0.000 0.000 0.857 53 N CB 0.004 38.491 38.487 -0.000 0.000 1.013 53 N HN 0.297 nan 8.380 nan 0.000 0.426 54 E N -0.172 120.020 120.200 -0.012 0.000 2.265 54 E HA -0.093 4.258 4.350 0.001 0.000 0.196 54 E C 1.144 177.727 176.600 -0.028 0.000 0.996 54 E CA 0.737 57.125 56.400 -0.021 0.000 0.832 54 E CB 0.158 29.843 29.700 -0.026 0.000 0.756 54 E HN 0.295 nan 8.360 nan 0.000 0.491 55 V N 0.517 120.417 119.914 -0.023 0.000 3.604 55 V HA -0.002 4.118 4.120 0.001 0.000 0.277 55 V C 0.486 176.575 176.094 -0.007 0.000 1.399 55 V CA -0.071 62.212 62.300 -0.028 0.000 1.034 55 V CB 0.438 32.239 31.823 -0.036 0.000 0.824 55 V HN -0.012 nan 8.190 nan 0.000 0.439 56 D N 1.526 121.928 120.400 0.004 0.000 2.545 56 D HA 0.279 4.920 4.640 0.001 0.000 0.227 56 D C 1.431 177.735 176.300 0.007 0.000 1.150 56 D CA 0.621 54.630 54.000 0.015 0.000 1.046 56 D CB 0.910 41.721 40.800 0.018 0.000 1.098 56 D HN 0.272 nan 8.370 nan 0.000 0.502 57 A N 3.231 126.052 122.820 0.002 0.000 1.903 57 A HA -0.257 4.064 4.320 0.001 0.000 0.219 57 A C 1.785 179.370 177.584 0.001 0.000 1.191 57 A CA 2.024 54.058 52.037 -0.005 0.000 0.638 57 A CB -0.339 18.654 19.000 -0.012 0.000 0.823 57 A HN 0.590 nan 8.150 nan 0.000 0.451 58 D N -2.154 118.251 120.400 0.009 0.000 2.347 58 D HA 0.243 4.884 4.640 0.001 0.000 0.213 58 D C 1.205 177.512 176.300 0.011 0.000 0.985 58 D CA 1.035 55.041 54.000 0.010 0.000 0.879 58 D CB -0.822 39.987 40.800 0.015 0.000 0.919 58 D HN 1.016 nan 8.370 nan 0.000 0.526 59 G N 1.684 110.491 108.800 0.013 0.000 2.160 59 G HA2 -0.367 3.594 3.960 0.001 0.000 0.251 59 G HA3 -0.367 3.594 3.960 0.001 0.000 0.251 59 G C 0.730 175.640 174.900 0.016 0.000 1.008 59 G CA 0.511 45.618 45.100 0.012 0.000 0.724 59 G HN 0.591 nan 8.290 nan 0.000 0.514 60 N N 0.304 119.016 118.700 0.021 0.000 2.461 60 N HA 0.311 5.051 4.740 0.001 0.000 0.188 60 N C 1.732 177.257 175.510 0.025 0.000 1.134 60 N CA 1.135 54.199 53.050 0.023 0.000 0.878 60 N CB -0.221 38.283 38.487 0.028 0.000 0.972 60 N HN 1.664 nan 8.380 nan 0.000 0.456 61 G N -0.856 107.959 108.800 0.025 0.000 2.213 61 G HA2 -0.256 3.705 3.960 0.001 0.000 0.236 61 G HA3 -0.256 3.705 3.960 0.001 0.000 0.236 61 G C 0.121 175.040 174.900 0.031 0.000 0.991 61 G CA 0.552 45.666 45.100 0.024 0.000 0.629 61 G HN 0.891 nan 8.290 nan 0.000 0.517 62 T N -1.473 113.107 114.554 0.042 0.000 2.901 62 T HA 0.764 5.115 4.350 0.001 0.000 0.293 62 T C -0.300 174.446 174.700 0.077 0.000 1.084 62 T CA -0.882 61.251 62.100 0.055 0.000 1.008 62 T CB 2.486 71.390 68.868 0.061 0.000 1.170 62 T HN 0.548 nan 8.240 nan 0.000 0.509 63 I N 2.770 123.402 120.570 0.103 0.000 2.330 63 I HA 0.330 4.501 4.170 0.001 0.000 0.289 63 I C -0.278 176.008 176.117 0.281 0.000 1.001 63 I CA -0.792 60.605 61.300 0.162 0.000 1.193 63 I CB 1.162 39.260 38.000 0.163 0.000 1.345 63 I HN 0.815 nan 8.210 nan 0.000 0.461 64 D N 4.696 125.245 120.400 0.248 0.000 2.432 64 D HA 0.072 4.713 4.640 0.001 0.000 0.258 64 D C 0.800 177.265 176.300 0.275 0.000 1.146 64 D CA -0.537 53.622 54.000 0.264 0.000 1.015 64 D CB 0.736 41.618 40.800 0.137 0.000 1.107 64 D HN 0.368 nan 8.370 nan 0.000 0.529 65 F N 0.407 120.237 119.950 -0.200 0.000 2.134 65 F HA 0.046 4.574 4.527 0.001 0.000 0.299 65 F C -1.123 174.667 175.800 -0.017 0.000 1.097 65 F CA 0.478 58.259 58.000 -0.365 0.000 1.264 65 F CB -1.313 37.315 39.000 -0.619 0.000 1.001 65 F HN 0.269 nan 8.300 nan 0.000 0.479 66 P HA -0.186 nan 4.420 nan 0.000 0.215 66 P C 1.304 178.524 177.300 -0.133 0.000 1.153 66 P CA 2.210 65.218 63.100 -0.154 0.000 0.853 66 P CB -0.104 31.573 31.700 -0.038 0.000 0.788 67 E N -1.853 118.332 120.200 -0.027 0.000 2.106 67 E HA -0.168 4.183 4.350 0.001 0.000 0.192 67 E C 1.819 178.407 176.600 -0.021 0.000 0.984 67 E CA 0.697 57.090 56.400 -0.011 0.000 0.806 67 E CB -0.638 29.090 29.700 0.047 0.000 0.750 67 E HN 0.217 nan 8.360 nan 0.000 0.458 68 F N 1.388 121.277 119.950 -0.102 0.000 2.146 68 F HA -0.162 4.366 4.527 0.001 0.000 0.298 68 F C 2.042 177.671 175.800 -0.285 0.000 1.096 68 F CA 0.854 58.801 58.000 -0.089 0.000 1.275 68 F CB -0.083 39.042 39.000 0.208 0.000 1.008 68 F HN -0.008 nan 8.300 nan 0.000 0.480 69 L N 0.110 121.099 121.223 -0.390 0.000 2.017 69 L HA -0.162 4.178 4.340 0.001 0.000 0.208 69 L C 2.290 178.926 176.870 -0.391 0.000 1.073 69 L CA 2.466 57.001 54.840 -0.508 0.000 0.745 69 L CB -1.362 40.344 42.059 -0.588 0.000 0.894 69 L HN 0.158 nan 8.230 nan 0.000 0.432 70 T N -0.118 114.268 114.554 -0.279 0.000 2.699 70 T HA -0.313 4.038 4.350 0.001 0.000 0.268 70 T C 1.857 176.407 174.700 -0.250 0.000 1.036 70 T CA 2.180 64.156 62.100 -0.206 0.000 1.147 70 T CB -0.345 68.439 68.868 -0.141 0.000 0.862 70 T HN 0.479 nan 8.240 nan 0.000 0.446 71 M N 0.308 119.719 119.600 -0.315 0.000 2.067 71 M HA -0.103 4.378 4.480 0.001 0.000 0.260 71 M C 2.060 178.092 176.300 -0.447 0.000 1.069 71 M CA 1.706 56.797 55.300 -0.348 0.000 1.117 71 M CB -0.198 32.169 32.600 -0.387 0.000 1.334 71 M HN 0.106 nan 8.290 nan 0.000 0.407 72 M N 0.461 119.644 119.600 -0.697 0.000 2.117 72 M HA -0.094 4.387 4.480 0.001 0.000 0.262 72 M C 2.474 178.418 176.300 -0.593 0.000 1.065 72 M CA 1.832 56.612 55.300 -0.866 0.000 1.114 72 M CB -1.828 29.831 32.600 -1.570 0.000 1.361 72 M HN 0.529 nan 8.290 nan 0.000 0.408 73 A N -0.117 122.448 122.820 -0.424 0.000 1.930 73 A HA -0.182 4.139 4.320 0.001 0.000 0.217 73 A C 2.338 179.848 177.584 -0.124 0.000 1.175 73 A CA 1.837 53.773 52.037 -0.169 0.000 0.627 73 A CB -0.602 18.334 19.000 -0.106 0.000 0.815 73 A HN 0.372 nan 8.150 nan 0.000 0.443 74 R N 0.333 120.737 120.500 -0.160 0.000 2.096 74 R HA -0.133 4.208 4.340 0.001 0.000 0.235 74 R C 2.158 178.397 176.300 -0.100 0.000 1.127 74 R CA 2.142 58.173 56.100 -0.115 0.000 0.968 74 R CB -0.384 29.841 30.300 -0.125 0.000 0.861 74 R HN 0.605 nan 8.270 nan 0.000 0.440 75 K N -0.667 119.650 120.400 -0.137 0.000 2.001 75 K HA -0.137 4.183 4.320 0.001 0.000 0.208 75 K C 1.836 178.411 176.600 -0.043 0.000 1.048 75 K CA 1.617 57.845 56.287 -0.098 0.000 0.932 75 K CB -0.049 32.371 32.500 -0.133 0.000 0.715 75 K HN 0.079 nan 8.250 nan 0.000 0.437 76 M N 1.591 121.177 119.600 -0.023 0.000 2.080 76 M HA -0.124 4.357 4.480 0.001 0.000 0.260 76 M C 0.885 177.201 176.300 0.027 0.000 1.068 76 M CA 1.567 56.897 55.300 0.049 0.000 1.109 76 M CB -0.767 31.917 32.600 0.140 0.000 1.342 76 M HN -0.005 nan 8.290 nan 0.000 0.405 77 K N 1.867 122.272 120.400 0.007 0.000 2.686 77 K HA 0.019 4.340 4.320 0.001 0.000 0.244 77 K C -0.288 176.307 176.600 -0.008 0.000 1.262 77 K CA 0.118 56.406 56.287 0.002 0.000 1.199 77 K CB -0.676 31.820 32.500 -0.007 0.000 1.428 77 K HN 0.214 nan 8.250 nan 0.000 0.247 78 D N -0.348 120.051 120.400 -0.001 0.000 2.937 78 D HA 0.029 4.670 4.640 0.001 0.000 0.215 78 D C 0.574 176.875 176.300 0.001 0.000 1.274 78 D CA -0.270 53.727 54.000 -0.005 0.000 0.869 78 D CB 1.659 42.451 40.800 -0.013 0.000 1.675 78 D HN 0.002 nan 8.370 nan 0.000 0.538 79 T N 1.647 116.201 114.554 -0.001 0.000 2.649 79 T HA -0.182 4.168 4.350 0.001 0.000 0.268 79 T C 0.910 175.612 174.700 0.003 0.000 1.036 79 T CA 1.438 63.538 62.100 0.001 0.000 1.157 79 T CB -0.020 68.847 68.868 -0.002 0.000 0.861 79 T HN 0.444 nan 8.240 nan 0.000 0.445 80 D N 0.795 121.197 120.400 0.002 0.000 2.340 80 D HA 0.128 4.769 4.640 0.001 0.000 0.220 80 D C 0.373 176.680 176.300 0.011 0.000 1.039 80 D CA 0.186 54.189 54.000 0.004 0.000 0.866 80 D CB 0.089 40.891 40.800 0.002 0.000 0.913 80 D HN 0.243 nan 8.370 nan 0.000 0.523 81 S N 1.048 116.757 115.700 0.015 0.000 2.499 81 S HA 0.185 4.656 4.470 0.001 0.000 0.275 81 S C 0.443 175.068 174.600 0.041 0.000 1.257 81 S CA -0.335 57.883 58.200 0.029 0.000 1.050 81 S CB 1.711 64.927 63.200 0.027 0.000 0.937 81 S HN 0.076 nan 8.310 nan 0.000 0.490 82 E N 1.591 121.824 120.200 0.054 0.000 2.259 82 E HA 0.256 4.606 4.350 0.001 0.000 0.257 82 E C -0.452 176.206 176.600 0.097 0.000 0.998 82 E CA -0.916 55.520 56.400 0.060 0.000 0.866 82 E CB 0.871 30.599 29.700 0.048 0.000 1.220 82 E HN 0.585 nan 8.360 nan 0.000 0.415 83 E N 0.946 121.205 120.200 0.097 0.000 2.398 83 E HA -0.038 4.313 4.350 0.001 0.000 0.263 83 E C 0.455 177.154 176.600 0.166 0.000 1.046 83 E CA 0.039 56.513 56.400 0.123 0.000 0.908 83 E CB 0.610 30.370 29.700 0.100 0.000 0.963 83 E HN 0.451 nan 8.360 nan 0.000 0.431 84 E N 1.452 121.769 120.200 0.195 0.000 2.086 84 E HA -0.252 4.099 4.350 0.001 0.000 0.200 84 E C 1.762 178.513 176.600 0.251 0.000 1.012 84 E CA 0.987 57.523 56.400 0.227 0.000 0.812 84 E CB -0.035 29.813 29.700 0.247 0.000 0.743 84 E HN 0.528 nan 8.360 nan 0.000 0.453 85 I N 1.076 121.797 120.570 0.250 0.000 2.208 85 I HA -0.264 3.907 4.170 0.001 0.000 0.245 85 I C 2.274 178.667 176.117 0.461 0.000 1.097 85 I CA 1.491 62.996 61.300 0.342 0.000 1.363 85 I CB -0.562 37.597 38.000 0.267 0.000 1.051 85 I HN 0.145 nan 8.210 nan 0.000 0.413 86 R N 0.001 120.712 120.500 0.353 0.000 2.073 86 R HA -0.157 4.184 4.340 0.001 0.000 0.229 86 R C 2.054 178.504 176.300 0.250 0.000 1.120 86 R CA 1.071 57.343 56.100 0.288 0.000 0.967 86 R CB -0.415 29.928 30.300 0.072 0.000 0.862 86 R HN 0.417 nan 8.270 nan 0.000 0.436 87 E N 1.188 121.513 120.200 0.208 0.000 2.110 87 E HA -0.186 4.165 4.350 0.001 0.000 0.193 87 E C 1.947 178.669 176.600 0.204 0.000 0.988 87 E CA 1.191 57.692 56.400 0.169 0.000 0.804 87 E CB 0.006 29.794 29.700 0.147 0.000 0.745 87 E HN 0.362 nan 8.360 nan 0.000 0.458 88 A N 0.539 123.537 122.820 0.297 0.000 1.898 88 A HA -0.156 4.165 4.320 0.001 0.000 0.216 88 A C 1.972 179.782 177.584 0.377 0.000 1.181 88 A CA 1.138 53.407 52.037 0.387 0.000 0.620 88 A CB -0.857 18.456 19.000 0.521 0.000 0.819 88 A HN 0.508 nan 8.150 nan 0.000 0.442 89 F N 0.825 120.801 119.950 0.043 0.000 2.161 89 F HA -0.179 4.349 4.527 0.001 0.000 0.300 89 F C 2.298 178.028 175.800 -0.115 0.000 1.089 89 F CA 1.884 59.599 58.000 -0.476 0.000 1.282 89 F CB -0.183 38.595 39.000 -0.370 0.000 1.010 89 F HN 0.116 nan 8.300 nan 0.000 0.485 90 R N -0.463 120.039 120.500 0.002 0.000 2.148 90 R HA -0.090 4.251 4.340 0.001 0.000 0.227 90 R C 2.130 178.373 176.300 -0.094 0.000 1.103 90 R CA 1.209 57.266 56.100 -0.072 0.000 0.983 90 R CB -0.490 29.830 30.300 0.034 0.000 0.874 90 R HN 0.259 nan 8.270 nan 0.000 0.451 91 V N 0.180 120.075 119.914 -0.032 0.000 2.427 91 V HA -0.201 3.920 4.120 0.001 0.000 0.248 91 V C 1.688 177.669 176.094 -0.189 0.000 1.051 91 V CA 1.660 63.902 62.300 -0.098 0.000 1.048 91 V CB -0.380 31.390 31.823 -0.089 0.000 0.666 91 V HN 0.173 nan 8.190 nan 0.000 0.456 92 F N 0.223 120.020 119.950 -0.256 0.000 2.118 92 F HA -0.024 4.504 4.527 0.001 0.000 0.293 92 F C 1.568 177.178 175.800 -0.317 0.000 1.102 92 F CA 1.439 59.280 58.000 -0.265 0.000 1.247 92 F CB -0.113 38.693 39.000 -0.324 0.000 1.017 92 F HN 0.130 nan 8.300 nan 0.000 0.475 93 D N 0.693 120.884 120.400 -0.349 0.000 2.688 93 D HA 0.017 4.658 4.640 0.001 0.000 0.228 93 D C 1.162 177.370 176.300 -0.153 0.000 1.116 93 D CA 0.165 53.968 54.000 -0.328 0.000 1.023 93 D CB -0.008 40.409 40.800 -0.638 0.000 1.100 93 D HN -0.126 nan 8.370 nan 0.000 0.487 94 K N 0.998 121.355 120.400 -0.072 0.000 2.147 94 K HA -0.128 4.193 4.320 0.001 0.000 0.205 94 K C 1.087 177.683 176.600 -0.006 0.000 1.049 94 K CA 0.999 57.270 56.287 -0.028 0.000 0.936 94 K CB -0.155 32.358 32.500 0.021 0.000 0.722 94 K HN 0.524 nan 8.250 nan 0.000 0.446 95 D N -0.724 119.679 120.400 0.006 0.000 2.340 95 D HA 0.031 4.672 4.640 0.001 0.000 0.220 95 D C 0.965 177.279 176.300 0.024 0.000 1.039 95 D CA 0.617 54.629 54.000 0.019 0.000 0.866 95 D CB -0.303 40.516 40.800 0.030 0.000 0.913 95 D HN 0.178 nan 8.370 nan 0.000 0.523 96 G N 1.936 110.742 108.800 0.010 0.000 2.258 96 G HA2 -0.395 3.566 3.960 0.001 0.000 0.274 96 G HA3 -0.395 3.566 3.960 0.001 0.000 0.274 96 G C 0.732 175.665 174.900 0.054 0.000 1.021 96 G CA 0.613 45.727 45.100 0.022 0.000 0.798 96 G HN 0.600 nan 8.290 nan 0.000 0.507 97 N N 0.029 118.780 118.700 0.086 0.000 2.398 97 N HA 0.331 5.072 4.740 0.001 0.000 0.188 97 N C 1.669 177.255 175.510 0.127 0.000 1.122 97 N CA 0.801 53.933 53.050 0.136 0.000 0.866 97 N CB -0.230 38.372 38.487 0.192 0.000 0.970 97 N HN 1.583 nan 8.380 nan 0.000 0.462 98 G N -1.230 107.621 108.800 0.085 0.000 2.176 98 G HA2 -0.268 3.693 3.960 0.001 0.000 0.253 98 G HA3 -0.268 3.693 3.960 0.001 0.000 0.253 98 G C -0.643 174.173 174.900 -0.140 0.000 0.979 98 G CA 0.371 45.469 45.100 -0.004 0.000 0.641 98 G HN 0.451 nan 8.290 nan 0.000 0.530 99 Y N -0.597 119.840 120.300 0.228 0.000 2.462 99 Y HA 0.686 5.237 4.550 0.001 0.000 0.346 99 Y C 0.529 176.481 175.900 0.087 0.000 0.976 99 Y CA -1.228 56.988 58.100 0.194 0.000 1.044 99 Y CB 1.551 40.082 38.460 0.119 0.000 1.230 99 Y HN 0.074 nan 8.280 nan 0.000 0.455 100 I N 3.109 123.820 120.570 0.236 0.000 2.312 100 I HA 0.298 4.469 4.170 0.001 0.000 0.290 100 I C 0.067 176.273 176.117 0.148 0.000 1.008 100 I CA -0.447 60.918 61.300 0.108 0.000 1.226 100 I CB 1.030 39.072 38.000 0.070 0.000 1.371 100 I HN 0.651 nan 8.210 nan 0.000 0.468 101 S N 4.695 120.465 115.700 0.117 0.000 2.669 101 S HA 0.520 4.991 4.470 0.001 0.000 0.270 101 S C 1.199 175.856 174.600 0.095 0.000 1.225 101 S CA -0.197 58.060 58.200 0.095 0.000 0.991 101 S CB 1.783 65.025 63.200 0.069 0.000 0.987 101 S HN 0.682 nan 8.310 nan 0.000 0.552 102 A N 1.263 124.128 122.820 0.075 0.000 1.902 102 A HA 0.128 4.449 4.320 0.001 0.000 0.217 102 A C 2.386 180.013 177.584 0.071 0.000 1.181 102 A CA 1.872 53.953 52.037 0.073 0.000 0.623 102 A CB -1.739 17.292 19.000 0.052 0.000 0.818 102 A HN 1.356 nan 8.150 nan 0.000 0.443 103 A N -0.396 122.456 122.820 0.053 0.000 1.933 103 A HA -0.187 4.134 4.320 0.001 0.000 0.218 103 A C 1.934 179.559 177.584 0.068 0.000 1.175 103 A CA 1.741 53.801 52.037 0.040 0.000 0.628 103 A CB -0.507 18.501 19.000 0.014 0.000 0.814 103 A HN 0.649 nan 8.150 nan 0.000 0.444 104 E N -0.963 119.288 120.200 0.086 0.000 2.106 104 E HA -0.145 4.206 4.350 0.001 0.000 0.192 104 E C 1.927 178.611 176.600 0.139 0.000 0.984 104 E CA 1.053 57.520 56.400 0.112 0.000 0.806 104 E CB -0.183 29.570 29.700 0.088 0.000 0.750 104 E HN 0.508 nan 8.360 nan 0.000 0.458 105 L N 1.305 122.627 121.223 0.165 0.000 2.056 105 L HA -0.138 4.203 4.340 0.001 0.000 0.207 105 L C 2.068 179.022 176.870 0.139 0.000 1.078 105 L CA 1.666 56.635 54.840 0.215 0.000 0.749 105 L CB -0.175 42.014 42.059 0.216 0.000 0.901 105 L HN -0.082 nan 8.230 nan 0.000 0.433 106 R N -1.466 119.101 120.500 0.112 0.000 2.105 106 R HA -0.215 4.126 4.340 0.001 0.000 0.239 106 R C 2.303 178.669 176.300 0.111 0.000 1.135 106 R CA 1.622 57.775 56.100 0.089 0.000 0.967 106 R CB -0.740 29.599 30.300 0.064 0.000 0.861 106 R HN 0.631 nan 8.270 nan 0.000 0.442 107 H N 0.017 119.078 119.070 -0.015 0.000 2.321 107 H HA -0.088 4.468 4.556 0.001 0.000 0.300 107 H C 2.000 177.276 175.328 -0.085 0.000 1.087 107 H CA 1.302 57.324 56.048 -0.044 0.000 1.319 107 H CB 0.362 30.095 29.762 -0.048 0.000 1.379 107 H HN -0.024 nan 8.280 nan 0.000 0.501 108 V N 1.108 120.946 119.914 -0.128 0.000 2.358 108 V HA -0.311 3.810 4.120 0.001 0.000 0.246 108 V C 2.607 178.591 176.094 -0.183 0.000 1.047 108 V CA 1.891 63.994 62.300 -0.328 0.000 1.035 108 V CB -0.454 30.960 31.823 -0.681 0.000 0.658 108 V HN 0.473 nan 8.190 nan 0.000 0.452 109 M N -0.471 119.093 119.600 -0.060 0.000 2.117 109 M HA -0.180 4.301 4.480 0.001 0.000 0.262 109 M C 2.284 178.578 176.300 -0.009 0.000 1.065 109 M CA 2.238 57.535 55.300 -0.005 0.000 1.114 109 M CB -0.906 31.721 32.600 0.045 0.000 1.361 109 M HN 0.340 nan 8.290 nan 0.000 0.408 110 T N 0.565 115.125 114.554 0.010 0.000 2.708 110 T HA -0.098 4.253 4.350 0.001 0.000 0.266 110 T C 1.605 176.300 174.700 -0.007 0.000 1.037 110 T CA 1.405 63.519 62.100 0.022 0.000 1.146 110 T CB -0.416 68.494 68.868 0.069 0.000 0.865 110 T HN 0.311 nan 8.240 nan 0.000 0.435 111 N N 1.239 119.909 118.700 -0.051 0.000 2.205 111 N HA 0.006 4.747 4.740 0.001 0.000 0.186 111 N C 1.351 176.815 175.510 -0.076 0.000 1.015 111 N CA 0.748 53.743 53.050 -0.092 0.000 0.862 111 N CB -0.347 38.014 38.487 -0.211 0.000 0.986 111 N HN 0.380 nan 8.380 nan 0.000 0.429 112 L N -0.623 120.556 121.223 -0.075 0.000 2.653 112 L HA 0.232 4.573 4.340 0.001 0.000 0.231 112 L C 0.897 177.751 176.870 -0.026 0.000 1.153 112 L CA -0.090 54.719 54.840 -0.052 0.000 0.933 112 L CB -0.275 41.751 42.059 -0.055 0.000 1.175 112 L HN 0.130 nan 8.230 nan 0.000 0.473 113 G N 1.159 109.948 108.800 -0.019 0.000 2.198 113 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 113 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 113 G C 0.019 174.918 174.900 -0.002 0.000 1.025 113 G CA 0.268 45.363 45.100 -0.008 0.000 0.769 113 G HN 0.414 nan 8.290 nan 0.000 0.507 114 E N 0.930 121.132 120.200 0.003 0.000 2.109 114 E HA 0.488 4.839 4.350 0.001 0.000 0.278 114 E C 0.803 177.414 176.600 0.017 0.000 0.954 114 E CA -0.827 55.581 56.400 0.013 0.000 0.779 114 E CB 0.448 30.162 29.700 0.023 0.000 1.093 114 E HN 0.219 nan 8.360 nan 0.000 0.401 115 K N 4.111 124.520 120.400 0.015 0.000 2.380 115 K HA 0.231 4.552 4.320 0.001 0.000 0.267 115 K C 0.186 176.800 176.600 0.022 0.000 0.990 115 K CA -0.207 56.090 56.287 0.016 0.000 0.946 115 K CB 0.315 32.822 32.500 0.012 0.000 0.937 115 K HN 0.612 nan 8.250 nan 0.000 0.491 116 L N -1.739 119.498 121.223 0.023 0.000 2.568 116 L HA 0.597 4.938 4.340 0.001 0.000 0.257 116 L C -0.706 176.178 176.870 0.023 0.000 1.024 116 L CA -0.717 54.140 54.840 0.027 0.000 0.854 116 L CB 1.812 43.893 42.059 0.037 0.000 1.460 116 L HN 0.738 nan 8.230 nan 0.000 0.409 117 T N -3.044 111.524 114.554 0.024 0.000 2.906 117 T HA 0.400 4.751 4.350 0.001 0.000 0.295 117 T C 0.247 174.961 174.700 0.024 0.000 1.075 117 T CA -0.495 61.617 62.100 0.020 0.000 1.005 117 T CB 2.219 71.097 68.868 0.017 0.000 1.136 117 T HN 0.592 nan 8.240 nan 0.000 0.498 118 D N 0.329 120.741 120.400 0.021 0.000 2.144 118 D HA -0.091 4.550 4.640 0.001 0.000 0.199 118 D C 1.746 178.060 176.300 0.023 0.000 0.984 118 D CA 1.280 55.293 54.000 0.022 0.000 0.834 118 D CB 0.037 40.847 40.800 0.018 0.000 0.955 118 D HN 0.770 nan 8.370 nan 0.000 0.465 119 E N 1.354 121.566 120.200 0.019 0.000 2.051 119 E HA -0.185 4.165 4.350 0.001 0.000 0.192 119 E C 1.874 178.488 176.600 0.022 0.000 0.991 119 E CA 1.228 57.639 56.400 0.019 0.000 0.799 119 E CB -0.190 29.519 29.700 0.015 0.000 0.748 119 E HN 0.355 nan 8.360 nan 0.000 0.449 120 E N -0.361 119.853 120.200 0.024 0.000 2.058 120 E HA -0.180 4.171 4.350 0.001 0.000 0.194 120 E C 2.033 178.654 176.600 0.036 0.000 0.997 120 E CA 1.687 58.103 56.400 0.028 0.000 0.801 120 E CB -0.030 29.687 29.700 0.028 0.000 0.746 120 E HN 0.206 nan 8.360 nan 0.000 0.450 121 V N 1.932 121.870 119.914 0.041 0.000 2.343 121 V HA -0.246 3.875 4.120 0.001 0.000 0.247 121 V C 1.866 177.990 176.094 0.049 0.000 1.051 121 V CA 2.178 64.509 62.300 0.053 0.000 1.036 121 V CB -0.535 31.321 31.823 0.055 0.000 0.654 121 V HN 0.301 nan 8.190 nan 0.000 0.451 122 D N -0.236 120.187 120.400 0.038 0.000 2.144 122 D HA -0.141 4.500 4.640 0.001 0.000 0.200 122 D C 2.208 178.526 176.300 0.031 0.000 0.978 122 D CA 1.149 55.169 54.000 0.034 0.000 0.833 122 D CB -0.139 40.676 40.800 0.026 0.000 0.961 122 D HN 0.572 nan 8.370 nan 0.000 0.470 123 E N -0.068 120.149 120.200 0.028 0.000 2.107 123 E HA -0.035 4.316 4.350 0.001 0.000 0.191 123 E C 2.181 178.797 176.600 0.027 0.000 0.982 123 E CA 0.382 56.796 56.400 0.024 0.000 0.809 123 E CB -0.032 29.679 29.700 0.019 0.000 0.756 123 E HN 0.258 nan 8.360 nan 0.000 0.459 124 M N 0.471 120.092 119.600 0.035 0.000 2.080 124 M HA -0.184 4.297 4.480 0.001 0.000 0.260 124 M C 2.293 178.618 176.300 0.042 0.000 1.068 124 M CA 1.518 56.841 55.300 0.038 0.000 1.109 124 M CB -0.266 32.367 32.600 0.056 0.000 1.342 124 M HN 0.120 nan 8.290 nan 0.000 0.405 125 I N -0.699 119.903 120.570 0.052 0.000 2.202 125 I HA -0.301 3.870 4.170 0.001 0.000 0.242 125 I C 2.668 178.813 176.117 0.046 0.000 1.091 125 I CA 1.251 62.587 61.300 0.060 0.000 1.368 125 I CB -0.543 37.496 38.000 0.065 0.000 1.058 125 I HN 0.303 nan 8.210 nan 0.000 0.410 126 R N 1.278 121.799 120.500 0.036 0.000 2.096 126 R HA -0.276 4.065 4.340 0.001 0.000 0.240 126 R C 2.232 178.545 176.300 0.022 0.000 1.139 126 R CA 2.260 58.377 56.100 0.027 0.000 0.952 126 R CB -0.301 30.012 30.300 0.022 0.000 0.854 126 R HN 0.391 nan 8.270 nan 0.000 0.436 127 E N -0.638 119.572 120.200 0.018 0.000 2.153 127 E HA -0.160 4.191 4.350 0.001 0.000 0.194 127 E C 1.449 178.052 176.600 0.005 0.000 0.988 127 E CA 1.229 57.634 56.400 0.008 0.000 0.811 127 E CB -0.015 29.686 29.700 0.003 0.000 0.746 127 E HN 0.523 nan 8.360 nan 0.000 0.466 128 A N 0.402 123.230 122.820 0.014 0.000 2.095 128 A HA -0.009 4.312 4.320 0.001 0.000 0.212 128 A C 0.921 178.524 177.584 0.032 0.000 1.162 128 A CA 0.307 52.351 52.037 0.012 0.000 0.753 128 A CB 0.149 19.160 19.000 0.019 0.000 0.840 128 A HN 0.189 nan 8.150 nan 0.000 0.468 129 D N 0.598 121.024 120.400 0.042 0.000 2.498 129 D HA 0.243 4.884 4.640 0.001 0.000 0.229 129 D C 0.934 177.257 176.300 0.040 0.000 1.188 129 D CA -0.058 53.975 54.000 0.054 0.000 1.028 129 D CB -0.378 40.455 40.800 0.055 0.000 1.087 129 D HN 0.401 nan 8.370 nan 0.000 0.510 130 I N 1.351 121.943 120.570 0.036 0.000 2.202 130 I HA -0.222 3.949 4.170 0.001 0.000 0.242 130 I C 1.848 177.983 176.117 0.030 0.000 1.091 130 I CA 1.014 62.329 61.300 0.025 0.000 1.368 130 I CB -0.080 37.930 38.000 0.017 0.000 1.058 130 I HN 0.320 nan 8.210 nan 0.000 0.410 131 D N 0.905 121.331 120.400 0.044 0.000 2.363 131 D HA -0.012 4.629 4.640 0.001 0.000 0.220 131 D C 1.522 177.843 176.300 0.036 0.000 0.994 131 D CA 0.774 54.800 54.000 0.043 0.000 0.890 131 D CB -0.410 40.427 40.800 0.062 0.000 0.906 131 D HN 0.364 nan 8.370 nan 0.000 0.530 132 G N 1.697 110.518 108.800 0.035 0.000 2.221 132 G HA2 -0.296 3.665 3.960 0.001 0.000 0.265 132 G HA3 -0.296 3.665 3.960 0.001 0.000 0.265 132 G C 0.430 175.341 174.900 0.018 0.000 1.041 132 G CA 0.540 45.655 45.100 0.025 0.000 0.807 132 G HN 0.572 nan 8.290 nan 0.000 0.502 133 D N -0.915 119.498 120.400 0.021 0.000 2.339 133 D HA 0.356 4.997 4.640 0.001 0.000 0.217 133 D C 1.797 178.085 176.300 -0.021 0.000 1.050 133 D CA 0.578 54.571 54.000 -0.012 0.000 0.856 133 D CB -0.448 40.330 40.800 -0.037 0.000 0.922 133 D HN 1.535 nan 8.370 nan 0.000 0.518 134 G N -0.424 108.383 108.800 0.011 0.000 2.175 134 G HA2 -0.252 3.709 3.960 0.001 0.000 0.244 134 G HA3 -0.252 3.709 3.960 0.001 0.000 0.244 134 G C 0.081 175.004 174.900 0.038 0.000 0.982 134 G CA 0.226 45.336 45.100 0.016 0.000 0.641 134 G HN 0.501 nan 8.290 nan 0.000 0.527 135 Q N -1.319 118.522 119.800 0.068 0.000 2.605 135 Q HA 0.651 4.992 4.340 0.001 0.000 0.296 135 Q C -0.998 175.126 176.000 0.206 0.000 1.056 135 Q CA -0.986 54.898 55.803 0.135 0.000 0.778 135 Q CB 2.815 31.642 28.738 0.148 0.000 1.497 135 Q HN 0.228 nan 8.270 nan 0.000 0.443 136 V N 2.833 122.895 119.914 0.247 0.000 2.347 136 V HA 0.218 4.339 4.120 0.001 0.000 0.280 136 V C -0.193 176.108 176.094 0.343 0.000 1.021 136 V CA -0.787 61.667 62.300 0.256 0.000 0.847 136 V CB 0.697 32.656 31.823 0.226 0.000 0.990 136 V HN 0.734 nan 8.190 nan 0.000 0.444 137 N N 3.518 122.378 118.700 0.267 0.000 2.405 137 N HA 0.112 4.853 4.740 0.001 0.000 0.269 137 N C 0.888 176.399 175.510 0.001 0.000 1.249 137 N CA -0.570 52.547 53.050 0.112 0.000 0.974 137 N CB 0.461 38.931 38.487 -0.028 0.000 1.204 137 N HN 0.442 nan 8.380 nan 0.000 0.565 138 Y N -0.365 119.621 120.300 -0.523 0.000 2.097 138 Y HA -0.227 4.324 4.550 0.001 0.000 0.282 138 Y C 2.347 178.074 175.900 -0.288 0.000 1.152 138 Y CA 2.592 60.164 58.100 -0.879 0.000 1.136 138 Y CB -0.399 37.473 38.460 -0.981 0.000 0.975 138 Y HN 0.806 nan 8.280 nan 0.000 0.498 139 E N 0.562 120.626 120.200 -0.226 0.000 2.097 139 E HA -0.240 4.111 4.350 0.001 0.000 0.196 139 E C 1.876 178.378 176.600 -0.163 0.000 1.000 139 E CA 2.254 58.539 56.400 -0.191 0.000 0.804 139 E CB -0.310 29.354 29.700 -0.060 0.000 0.740 139 E HN 0.695 nan 8.360 nan 0.000 0.454 140 E N -0.890 119.267 120.200 -0.072 0.000 2.150 140 E HA -0.122 4.229 4.350 0.001 0.000 0.193 140 E C 1.891 178.475 176.600 -0.028 0.000 0.985 140 E CA 0.845 57.230 56.400 -0.024 0.000 0.814 140 E CB -0.321 29.406 29.700 0.046 0.000 0.752 140 E HN 0.342 nan 8.360 nan 0.000 0.466 141 F N 1.230 121.063 119.950 -0.195 0.000 2.102 141 F HA -0.248 4.280 4.527 0.001 0.000 0.298 141 F C 2.110 177.744 175.800 -0.276 0.000 1.105 141 F CA 1.159 59.041 58.000 -0.196 0.000 1.239 141 F CB -0.058 38.879 39.000 -0.105 0.000 0.991 141 F HN -0.196 nan 8.300 nan 0.000 0.474 142 V N 0.513 120.241 119.914 -0.310 0.000 2.295 142 V HA -0.339 3.781 4.120 0.001 0.000 0.246 142 V C 2.284 178.223 176.094 -0.260 0.000 1.049 142 V CA 2.275 64.364 62.300 -0.352 0.000 1.024 142 V CB -0.934 30.641 31.823 -0.414 0.000 0.648 142 V HN 0.411 nan 8.190 nan 0.000 0.447 143 Q N -1.032 118.648 119.800 -0.199 0.000 2.096 143 Q HA -0.285 4.055 4.340 0.001 0.000 0.204 143 Q C 2.259 178.167 176.000 -0.152 0.000 0.982 143 Q CA 2.153 57.870 55.803 -0.142 0.000 0.850 143 Q CB -0.319 28.360 28.738 -0.098 0.000 0.901 143 Q HN 0.592 nan 8.270 nan 0.000 0.422 144 M N -0.156 119.335 119.600 -0.182 0.000 2.099 144 M HA -0.073 4.408 4.480 0.001 0.000 0.262 144 M C 0.681 176.837 176.300 -0.239 0.000 1.067 144 M CA 1.271 56.460 55.300 -0.185 0.000 1.124 144 M CB -0.024 32.467 32.600 -0.181 0.000 1.353 144 M HN -0.007 nan 8.290 nan 0.000 0.410 145 M N 0.000 119.375 119.600 -0.375 0.000 2.572 145 M HA 0.000 4.481 4.480 0.001 0.000 0.227 145 M CA 0.000 55.085 55.300 -0.359 0.000 0.988 145 M CB 0.000 32.252 32.600 -0.581 0.000 1.302 145 M HN 0.000 nan 8.290 nan 0.000 0.411