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 2c8t_1_M DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PLXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIITRAH 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.591 174.600 -0.015 0.000 1.055 15 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 15 S CB 0.000 63.203 63.200 0.005 0.000 0.593 16 L N 1.424 122.630 121.223 -0.028 0.000 1.990 16 L HA -0.046 4.290 4.340 -0.007 0.000 0.213 16 L C 2.404 179.228 176.870 -0.077 0.000 1.072 16 L CA 3.601 58.410 54.840 -0.052 0.000 0.755 16 L CB -0.983 41.042 42.059 -0.057 0.000 0.889 16 L HN 0.883 nan 8.230 nan 0.000 0.432 17 T N -0.283 114.232 114.554 -0.066 0.000 2.635 17 T HA -0.224 4.121 4.350 -0.007 0.000 0.267 17 T C 1.560 176.241 174.700 -0.031 0.000 1.040 17 T CA 1.781 63.829 62.100 -0.086 0.000 1.156 17 T CB -0.486 68.387 68.868 0.008 0.000 0.863 17 T HN 0.469 nan 8.240 nan 0.000 0.430 18 D N 0.464 120.895 120.400 0.051 0.000 2.117 18 D HA -0.068 4.567 4.640 -0.007 0.000 0.197 18 D C 2.398 178.729 176.300 0.050 0.000 0.987 18 D CA 1.118 55.178 54.000 0.101 0.000 0.829 18 D CB -0.522 40.316 40.800 0.064 0.000 0.961 18 D HN 0.316 nan 8.370 nan 0.000 0.460 19 S N -0.020 115.676 115.700 -0.006 0.000 2.370 19 S HA -0.136 4.330 4.470 -0.007 0.000 0.226 19 S C 2.178 176.746 174.600 -0.054 0.000 1.033 19 S CA 1.030 59.217 58.200 -0.022 0.000 1.011 19 S CB -0.271 62.909 63.200 -0.035 0.000 0.852 19 S HN 0.034 nan 8.310 nan 0.000 0.457 20 V N 0.587 120.421 119.914 -0.132 0.000 2.261 20 V HA -0.159 3.957 4.120 -0.007 0.000 0.246 20 V C 2.053 178.024 176.094 -0.206 0.000 1.047 20 V CA 2.108 64.273 62.300 -0.225 0.000 1.015 20 V CB -0.944 30.649 31.823 -0.383 0.000 0.642 20 V HN 0.624 nan 8.190 nan 0.000 0.446 21 Y N 0.315 120.566 120.300 -0.082 0.000 2.224 21 Y HA -0.232 4.315 4.550 -0.006 0.000 0.289 21 Y C 2.597 178.496 175.900 -0.002 0.000 1.146 21 Y CA 1.709 59.775 58.100 -0.057 0.000 1.182 21 Y CB -0.135 38.288 38.460 -0.062 0.000 0.983 21 Y HN 0.312 nan 8.280 nan 0.000 0.524 22 E N -0.034 120.244 120.200 0.129 0.000 2.031 22 E HA -0.211 4.134 4.350 -0.007 0.000 0.193 22 E C 2.307 178.943 176.600 0.060 0.000 0.994 22 E CA 0.977 57.427 56.400 0.084 0.000 0.800 22 E CB -0.092 29.639 29.700 0.053 0.000 0.752 22 E HN 0.347 nan 8.360 nan 0.000 0.447 23 R N 0.168 120.685 120.500 0.028 0.000 2.091 23 R HA -0.168 4.168 4.340 -0.007 0.000 0.238 23 R C 2.342 178.661 176.300 0.032 0.000 1.136 23 R CA 0.853 56.961 56.100 0.015 0.000 0.959 23 R CB -0.403 29.888 30.300 -0.015 0.000 0.856 23 R HN 0.154 nan 8.270 nan 0.000 0.437 24 L N 0.752 122.004 121.223 0.047 0.000 2.201 24 L HA -0.109 4.227 4.340 -0.007 0.000 0.212 24 L C 2.079 179.025 176.870 0.126 0.000 1.105 24 L CA 1.164 56.057 54.840 0.089 0.000 0.775 24 L CB -0.470 41.664 42.059 0.125 0.000 0.913 24 L HN 0.104 nan 8.230 nan 0.000 0.440 25 L N -1.511 119.788 121.223 0.127 0.000 2.156 25 L HA -0.084 4.252 4.340 -0.007 0.000 0.208 25 L C 2.326 179.244 176.870 0.079 0.000 1.095 25 L CA 1.360 56.270 54.840 0.115 0.000 0.770 25 L CB -0.496 41.627 42.059 0.107 0.000 0.914 25 L HN 0.139 nan 8.230 nan 0.000 0.439 26 S N -0.438 115.300 115.700 0.062 0.000 2.507 26 S HA -0.037 4.429 4.470 -0.007 0.000 0.235 26 S C 1.241 175.867 174.600 0.044 0.000 0.988 26 S CA 0.663 58.890 58.200 0.045 0.000 0.944 26 S CB -0.252 62.968 63.200 0.033 0.000 0.762 26 S HN 0.473 nan 8.310 nan 0.000 0.526 27 E N 0.911 121.143 120.200 0.054 0.000 2.451 27 E HA 0.144 4.490 4.350 -0.007 0.000 0.194 27 E C -0.229 176.410 176.600 0.065 0.000 1.027 27 E CA -0.150 56.281 56.400 0.051 0.000 0.914 27 E CB 0.187 29.915 29.700 0.047 0.000 1.054 27 E HN 0.269 nan 8.360 nan 0.000 0.461 28 R N 0.187 120.729 120.500 0.070 0.000 3.405 28 R HA -0.190 4.145 4.340 -0.007 0.000 0.258 28 R C -0.101 176.261 176.300 0.102 0.000 1.030 28 R CA 0.682 56.828 56.100 0.077 0.000 0.691 28 R CB -2.828 27.508 30.300 0.061 0.000 1.093 28 R HN 0.257 nan 8.270 nan 0.000 0.448 29 I N 0.773 121.422 120.570 0.132 0.000 2.509 29 I HA 0.535 4.701 4.170 -0.007 0.000 0.293 29 I C 0.475 176.737 176.117 0.241 0.000 1.020 29 I CA -0.850 60.560 61.300 0.183 0.000 1.088 29 I CB 1.921 40.032 38.000 0.185 0.000 1.267 29 I HN 0.007 nan 8.210 nan 0.000 0.430 30 I N 4.916 125.613 120.570 0.211 0.000 2.769 30 I HA 0.437 4.602 4.170 -0.007 0.000 0.298 30 I C -1.472 174.718 176.117 0.122 0.000 1.128 30 I CA -0.532 60.901 61.300 0.221 0.000 1.031 30 I CB 2.814 40.889 38.000 0.124 0.000 1.235 30 I HN 0.310 nan 8.210 nan 0.000 0.423 31 F N 5.416 125.419 119.950 0.088 0.000 2.507 31 F HA 0.473 4.994 4.527 -0.009 0.000 0.325 31 F C -0.534 175.278 175.800 0.019 0.000 1.116 31 F CA -0.669 57.379 58.000 0.080 0.000 0.930 31 F CB 1.893 40.909 39.000 0.026 0.000 1.146 31 F HN 0.101 nan 8.300 nan 0.000 0.447 32 L N 3.402 124.732 121.223 0.178 0.000 2.301 32 L HA 0.656 4.992 4.340 -0.007 0.000 0.278 32 L C 0.272 177.246 176.870 0.173 0.000 1.022 32 L CA 0.207 55.128 54.840 0.134 0.000 0.854 32 L CB 0.797 42.913 42.059 0.094 0.000 1.226 32 L HN 0.699 nan 8.230 nan 0.000 0.429 33 G N 2.009 110.900 108.800 0.152 0.000 3.735 33 G HA2 0.420 4.376 3.960 -0.007 0.000 0.283 33 G HA3 0.420 4.376 3.960 -0.007 0.000 0.283 33 G C -0.024 174.933 174.900 0.094 0.000 1.007 33 G CA 0.601 45.801 45.100 0.167 0.000 0.821 33 G HN 0.751 nan 8.290 nan 0.000 0.505 34 S N -1.185 114.557 115.700 0.069 0.000 2.755 34 S HA 0.483 4.949 4.470 -0.007 0.000 0.286 34 S C -0.972 173.654 174.600 0.044 0.000 1.207 34 S CA -0.689 57.540 58.200 0.048 0.000 0.892 34 S CB 1.354 64.571 63.200 0.029 0.000 1.240 34 S HN 0.008 nan 8.310 nan 0.000 0.525 35 E N 0.819 121.038 120.200 0.033 0.000 2.694 35 E HA 0.178 4.524 4.350 -0.007 0.000 0.250 35 E C -0.541 176.079 176.600 0.034 0.000 0.963 35 E CA 0.077 56.495 56.400 0.031 0.000 0.949 35 E CB 0.155 29.868 29.700 0.021 0.000 0.911 35 E HN 0.492 nan 8.360 nan 0.000 0.500 36 V N 7.185 127.124 119.914 0.042 0.000 2.324 36 V HA 0.026 4.141 4.120 -0.007 0.000 0.244 36 V C 0.475 176.589 176.094 0.033 0.000 1.144 36 V CA -0.196 62.130 62.300 0.043 0.000 1.158 36 V CB -1.183 30.672 31.823 0.053 0.000 1.254 36 V HN 0.642 nan 8.190 nan 0.000 0.492 37 N N 2.476 121.192 118.700 0.026 0.000 2.592 37 N HA 0.270 5.005 4.740 -0.007 0.000 0.292 37 N C 0.413 175.935 175.510 0.020 0.000 1.260 37 N CA -0.779 52.283 53.050 0.020 0.000 0.910 37 N CB 1.166 39.662 38.487 0.015 0.000 1.257 37 N HN 0.142 nan 8.380 nan 0.000 0.569 38 D N 0.008 120.418 120.400 0.017 0.000 2.104 38 D HA -0.193 4.443 4.640 -0.007 0.000 0.194 38 D C 1.365 177.674 176.300 0.016 0.000 0.994 38 D CA 1.609 55.619 54.000 0.017 0.000 0.830 38 D CB -0.145 40.664 40.800 0.014 0.000 0.959 38 D HN 0.756 nan 8.370 nan 0.000 0.452 39 E N 0.816 121.023 120.200 0.013 0.000 2.033 39 E HA -0.155 4.191 4.350 -0.007 0.000 0.199 39 E C 2.160 178.767 176.600 0.011 0.000 1.011 39 E CA 0.945 57.351 56.400 0.010 0.000 0.815 39 E CB -0.497 29.207 29.700 0.007 0.000 0.755 39 E HN 0.275 nan 8.360 nan 0.000 0.451 40 I N 0.195 120.772 120.570 0.012 0.000 2.286 40 I HA -0.262 3.904 4.170 -0.007 0.000 0.248 40 I C 2.295 178.425 176.117 0.020 0.000 1.115 40 I CA 0.987 62.294 61.300 0.011 0.000 1.392 40 I CB -0.307 37.700 38.000 0.013 0.000 1.065 40 I HN 0.263 nan 8.210 nan 0.000 0.418 41 A N 0.851 123.687 122.820 0.027 0.000 1.865 41 A HA -0.262 4.054 4.320 -0.007 0.000 0.217 41 A C 2.068 179.671 177.584 0.031 0.000 1.191 41 A CA 2.157 54.215 52.037 0.035 0.000 0.623 41 A CB -0.798 18.224 19.000 0.037 0.000 0.826 41 A HN 0.401 nan 8.150 nan 0.000 0.444 42 N N -0.416 118.299 118.700 0.024 0.000 2.036 42 N HA -0.189 4.546 4.740 -0.007 0.000 0.195 42 N C 1.870 177.392 175.510 0.019 0.000 1.037 42 N CA 1.538 54.600 53.050 0.021 0.000 0.855 42 N CB -0.509 37.988 38.487 0.016 0.000 1.033 42 N HN 0.477 nan 8.380 nan 0.000 0.423 43 R N 0.697 121.207 120.500 0.016 0.000 2.091 43 R HA -0.042 4.293 4.340 -0.007 0.000 0.238 43 R C 2.224 178.535 176.300 0.019 0.000 1.136 43 R CA 0.761 56.868 56.100 0.013 0.000 0.959 43 R CB -0.481 29.820 30.300 0.003 0.000 0.856 43 R HN 0.268 nan 8.270 nan 0.000 0.437 44 L N -0.109 121.129 121.223 0.024 0.000 2.017 44 L HA -0.258 4.078 4.340 -0.007 0.000 0.208 44 L C 2.632 179.523 176.870 0.034 0.000 1.073 44 L CA 1.396 56.257 54.840 0.034 0.000 0.745 44 L CB -0.427 41.658 42.059 0.044 0.000 0.894 44 L HN 0.392 nan 8.230 nan 0.000 0.432 45 C N -0.485 118.834 119.300 0.032 0.000 2.413 45 C HA -0.211 4.245 4.460 -0.007 0.000 0.276 45 C C 3.059 178.062 174.990 0.023 0.000 1.236 45 C CA 0.761 59.795 59.018 0.028 0.000 1.735 45 C CB -1.074 26.683 27.740 0.027 0.000 2.031 45 C HN 0.665 nan 8.230 nan 0.000 0.474 46 A N -0.233 122.600 122.820 0.022 0.000 1.873 46 A HA -0.316 4.000 4.320 -0.007 0.000 0.218 46 A C 2.046 179.645 177.584 0.024 0.000 1.193 46 A CA 2.159 54.208 52.037 0.021 0.000 0.629 46 A CB -0.785 18.227 19.000 0.019 0.000 0.826 46 A HN 0.757 nan 8.150 nan 0.000 0.447 47 Q N -0.690 119.128 119.800 0.030 0.000 2.050 47 Q HA -0.131 4.205 4.340 -0.007 0.000 0.202 47 Q C 2.120 178.142 176.000 0.036 0.000 0.980 47 Q CA 1.693 57.518 55.803 0.037 0.000 0.840 47 Q CB -0.327 28.439 28.738 0.047 0.000 0.898 47 Q HN 0.766 nan 8.270 nan 0.000 0.424 48 I N 0.538 121.127 120.570 0.032 0.000 2.163 48 I HA -0.336 3.829 4.170 -0.007 0.000 0.243 48 I C 2.216 178.344 176.117 0.018 0.000 1.085 48 I CA 1.181 62.496 61.300 0.025 0.000 1.347 48 I CB -0.382 37.629 38.000 0.018 0.000 1.044 48 I HN 0.248 nan 8.210 nan 0.000 0.408 49 L N -0.070 121.163 121.223 0.016 0.000 2.012 49 L HA -0.255 4.081 4.340 -0.007 0.000 0.210 49 L C 2.619 179.498 176.870 0.015 0.000 1.073 49 L CA 1.076 55.923 54.840 0.012 0.000 0.748 49 L CB -0.591 41.475 42.059 0.012 0.000 0.891 49 L HN 0.294 nan 8.230 nan 0.000 0.431 50 L N -0.154 121.081 121.223 0.020 0.000 1.989 50 L HA -0.241 4.094 4.340 -0.007 0.000 0.211 50 L C 2.338 179.221 176.870 0.023 0.000 1.071 50 L CA 1.833 56.686 54.840 0.022 0.000 0.749 50 L CB -0.564 41.511 42.059 0.026 0.000 0.890 50 L HN 0.101 nan 8.230 nan 0.000 0.431 51 L N -0.727 120.513 121.223 0.027 0.000 2.017 51 L HA -0.208 4.127 4.340 -0.007 0.000 0.208 51 L C 2.696 179.579 176.870 0.022 0.000 1.073 51 L CA 1.322 56.179 54.840 0.029 0.000 0.745 51 L CB -0.981 41.100 42.059 0.037 0.000 0.894 51 L HN 0.436 nan 8.230 nan 0.000 0.432 52 A N 0.096 122.926 122.820 0.017 0.000 1.917 52 A HA -0.256 4.060 4.320 -0.007 0.000 0.219 52 A C 2.475 180.066 177.584 0.010 0.000 1.182 52 A CA 2.068 54.111 52.037 0.011 0.000 0.633 52 A CB -0.726 18.277 19.000 0.005 0.000 0.819 52 A HN 0.454 nan 8.150 nan 0.000 0.448 53 A N -0.767 122.060 122.820 0.011 0.000 1.969 53 A HA -0.103 4.213 4.320 -0.007 0.000 0.218 53 A C 1.914 179.505 177.584 0.012 0.000 1.169 53 A CA 1.514 53.558 52.037 0.010 0.000 0.635 53 A CB -0.414 18.592 19.000 0.011 0.000 0.810 53 A HN 0.641 nan 8.150 nan 0.000 0.445 54 E N -1.078 119.131 120.200 0.015 0.000 2.152 54 E HA -0.081 4.265 4.350 -0.007 0.000 0.192 54 E C -0.385 176.224 176.600 0.014 0.000 0.983 54 E CA 0.905 57.315 56.400 0.015 0.000 0.818 54 E CB 0.228 29.940 29.700 0.019 0.000 0.758 54 E HN 0.492 nan 8.360 nan 0.000 0.467 55 D N -2.000 118.408 120.400 0.014 0.000 2.484 55 D HA 0.126 4.762 4.640 -0.007 0.000 0.206 55 D C -0.673 175.634 176.300 0.012 0.000 1.322 55 D CA -0.063 53.944 54.000 0.013 0.000 0.913 55 D CB 1.133 41.942 40.800 0.015 0.000 1.559 55 D HN -0.030 nan 8.370 nan 0.000 0.565 56 A N 2.313 125.138 122.820 0.009 0.000 2.208 56 A HA 0.054 4.370 4.320 -0.007 0.000 0.209 56 A C 1.732 179.320 177.584 0.006 0.000 1.161 56 A CA 1.384 53.425 52.037 0.007 0.000 0.782 56 A CB 0.045 19.047 19.000 0.004 0.000 0.816 56 A HN 0.473 nan 8.150 nan 0.000 0.477 57 S N -0.949 114.756 115.700 0.008 0.000 2.502 57 S HA 0.189 4.655 4.470 -0.007 0.000 0.228 57 S C 0.815 175.422 174.600 0.012 0.000 1.061 57 S CA -0.040 58.165 58.200 0.008 0.000 0.935 57 S CB -0.153 63.051 63.200 0.007 0.000 0.809 57 S HN 0.357 nan 8.310 nan 0.000 0.510 58 K N 2.025 122.434 120.400 0.015 0.000 2.355 58 K HA 0.210 4.526 4.320 -0.007 0.000 0.270 58 K C -0.672 175.943 176.600 0.025 0.000 1.003 58 K CA -0.260 56.039 56.287 0.020 0.000 0.957 58 K CB 0.266 32.779 32.500 0.022 0.000 0.939 58 K HN 0.274 nan 8.250 nan 0.000 0.482 59 D N 1.343 121.762 120.400 0.032 0.000 2.361 59 D HA 0.126 4.762 4.640 -0.007 0.000 0.239 59 D C -0.049 176.280 176.300 0.048 0.000 1.200 59 D CA 0.278 54.302 54.000 0.041 0.000 0.915 59 D CB 0.528 41.362 40.800 0.057 0.000 1.170 59 D HN 0.253 nan 8.370 nan 0.000 0.444 60 I N 0.579 121.179 120.570 0.049 0.000 2.474 60 I HA 0.159 4.324 4.170 -0.007 0.000 0.294 60 I C -0.165 175.999 176.117 0.079 0.000 1.005 60 I CA -0.559 60.776 61.300 0.059 0.000 1.113 60 I CB 1.720 39.746 38.000 0.044 0.000 1.289 60 I HN 0.017 nan 8.210 nan 0.000 0.436 61 S N 6.434 122.194 115.700 0.099 0.000 2.429 61 S HA 0.493 4.959 4.470 -0.007 0.000 0.302 61 S C -0.629 174.007 174.600 0.059 0.000 1.115 61 S CA -0.442 57.826 58.200 0.114 0.000 1.095 61 S CB 1.149 64.423 63.200 0.123 0.000 0.987 61 S HN 0.367 nan 8.310 nan 0.000 0.474 62 L N 4.881 126.107 121.223 0.005 0.000 2.298 62 L HA 0.556 4.892 4.340 -0.007 0.000 0.284 62 L C -1.764 175.013 176.870 -0.156 0.000 1.013 62 L CA -0.444 54.372 54.840 -0.039 0.000 0.824 62 L CB 0.267 42.322 42.059 -0.006 0.000 1.221 62 L HN 0.546 nan 8.230 nan 0.000 0.418 63 Y N 5.751 125.864 120.300 -0.311 0.000 2.326 63 Y HA 0.560 5.105 4.550 -0.007 0.000 0.337 63 Y C -0.018 175.756 175.900 -0.210 0.000 1.023 63 Y CA -0.213 57.658 58.100 -0.382 0.000 1.143 63 Y CB 1.258 39.119 38.460 -0.999 0.000 1.183 63 Y HN 0.454 nan 8.280 nan 0.000 0.485 64 I N 3.998 124.615 120.570 0.078 0.000 2.382 64 I HA 0.279 4.445 4.170 -0.007 0.000 0.286 64 I C -0.438 175.765 176.117 0.144 0.000 1.002 64 I CA -0.586 60.775 61.300 0.101 0.000 1.135 64 I CB 1.260 39.299 38.000 0.065 0.000 1.288 64 I HN 0.544 nan 8.210 nan 0.000 0.448 65 N N 4.429 123.227 118.700 0.164 0.000 2.725 65 N HA 0.252 4.988 4.740 -0.007 0.000 0.248 65 N C -1.583 173.999 175.510 0.120 0.000 1.402 65 N CA -0.089 53.051 53.050 0.150 0.000 0.766 65 N CB 1.294 39.894 38.487 0.189 0.000 1.223 65 N HN 0.558 nan 8.380 nan 0.000 0.515 66 S N 1.905 117.660 115.700 0.092 0.000 2.548 66 S HA 0.583 5.049 4.470 -0.007 0.000 0.276 66 S C -2.340 172.293 174.600 0.055 0.000 1.129 66 S CA -1.231 57.014 58.200 0.075 0.000 0.931 66 S CB 1.636 64.884 63.200 0.081 0.000 1.068 66 S HN 0.250 nan 8.310 nan 0.000 0.480 67 P HA 0.243 nan 4.420 nan 0.000 0.245 67 P C 1.002 178.325 177.300 0.039 0.000 1.212 67 P CA 1.067 64.181 63.100 0.023 0.000 0.774 67 P CB -0.510 31.193 31.700 0.006 0.000 0.999 68 G N -0.653 108.182 108.800 0.058 0.000 2.499 68 G HA2 0.188 4.143 3.960 -0.007 0.000 0.232 68 G HA3 0.188 4.143 3.960 -0.007 0.000 0.232 68 G C 0.006 174.944 174.900 0.064 0.000 1.251 68 G CA -0.121 45.024 45.100 0.074 0.000 0.917 68 G HN 0.687 nan 8.290 nan 0.000 0.580 69 G N -1.921 106.921 108.800 0.070 0.000 2.334 69 G HA2 0.530 4.486 3.960 -0.007 0.000 0.249 69 G HA3 0.530 4.486 3.960 -0.007 0.000 0.249 69 G C 0.341 175.271 174.900 0.050 0.000 1.327 69 G CA 1.035 46.169 45.100 0.057 0.000 0.979 69 G HN 2.438 nan 8.290 nan 0.000 0.471 70 S N -0.139 115.583 115.700 0.037 0.000 2.563 70 S HA 0.182 4.647 4.470 -0.007 0.000 0.294 70 S C 1.848 176.458 174.600 0.016 0.000 1.279 70 S CA 0.385 58.605 58.200 0.033 0.000 1.069 70 S CB -0.099 63.115 63.200 0.024 0.000 0.828 70 S HN 0.649 nan 8.310 nan 0.000 0.497 71 I N 4.208 124.791 120.570 0.022 0.000 2.127 71 I HA -0.216 3.950 4.170 -0.007 0.000 0.241 71 I C 2.692 178.765 176.117 -0.073 0.000 1.075 71 I CA 1.810 63.071 61.300 -0.064 0.000 1.334 71 I CB -0.712 37.244 38.000 -0.073 0.000 1.040 71 I HN 0.909 nan 8.210 nan 0.000 0.405 72 S N 1.252 116.945 115.700 -0.013 0.000 2.382 72 S HA -0.129 4.337 4.470 -0.007 0.000 0.228 72 S C 2.221 176.827 174.600 0.009 0.000 1.027 72 S CA 0.844 59.041 58.200 -0.005 0.000 0.991 72 S CB -0.668 62.545 63.200 0.021 0.000 0.823 72 S HN 0.436 nan 8.310 nan 0.000 0.469 73 A N 2.270 125.099 122.820 0.015 0.000 1.883 73 A HA 0.130 4.445 4.320 -0.007 0.000 0.217 73 A C 2.438 180.045 177.584 0.037 0.000 1.186 73 A CA 1.756 53.809 52.037 0.027 0.000 0.624 73 A CB -1.805 17.211 19.000 0.026 0.000 0.822 73 A HN 0.642 nan 8.150 nan 0.000 0.444 74 G N -1.309 107.503 108.800 0.020 0.000 2.422 74 G HA2 -0.180 3.775 3.960 -0.007 0.000 0.218 74 G HA3 -0.180 3.775 3.960 -0.007 0.000 0.218 74 G C 1.492 176.440 174.900 0.081 0.000 1.146 74 G CA 1.458 46.582 45.100 0.041 0.000 0.769 74 G HN 0.400 nan 8.290 nan 0.000 0.547 75 M N 1.267 120.876 119.600 0.015 0.000 2.175 75 M HA 0.254 4.729 4.480 -0.007 0.000 0.264 75 M C 2.702 179.109 176.300 0.178 0.000 1.063 75 M CA 1.194 56.545 55.300 0.085 0.000 1.119 75 M CB -0.405 32.186 32.600 -0.014 0.000 1.377 75 M HN 0.242 nan 8.290 nan 0.000 0.415 76 A N 0.227 123.110 122.820 0.105 0.000 1.883 76 A HA -0.183 4.132 4.320 -0.007 0.000 0.217 76 A C 2.162 179.806 177.584 0.101 0.000 1.186 76 A CA 2.082 54.172 52.037 0.088 0.000 0.624 76 A CB -1.138 17.897 19.000 0.058 0.000 0.822 76 A HN 0.550 nan 8.150 nan 0.000 0.444 77 I N -1.980 118.661 120.570 0.118 0.000 2.163 77 I HA -0.300 3.866 4.170 -0.007 0.000 0.243 77 I C 2.498 178.707 176.117 0.154 0.000 1.085 77 I CA 2.044 63.416 61.300 0.119 0.000 1.347 77 I CB -0.641 37.435 38.000 0.127 0.000 1.044 77 I HN 0.538 nan 8.210 nan 0.000 0.408 78 Y N 2.316 122.701 120.300 0.142 0.000 2.081 78 Y HA -0.372 4.174 4.550 -0.008 0.000 0.280 78 Y C 2.249 178.226 175.900 0.129 0.000 1.163 78 Y CA 2.014 60.227 58.100 0.188 0.000 1.135 78 Y CB -0.629 38.060 38.460 0.381 0.000 0.970 78 Y HN 0.201 nan 8.280 nan 0.000 0.498 79 D N -0.725 119.666 120.400 -0.015 0.000 2.133 79 D HA -0.181 4.454 4.640 -0.007 0.000 0.195 79 D C 2.144 178.360 176.300 -0.139 0.000 0.997 79 D CA 2.224 56.150 54.000 -0.123 0.000 0.840 79 D CB -0.510 40.309 40.800 0.032 0.000 0.947 79 D HN 0.465 nan 8.370 nan 0.000 0.452 80 T N 0.522 115.038 114.554 -0.063 0.000 2.777 80 T HA -0.092 4.254 4.350 -0.007 0.000 0.266 80 T C 2.167 176.821 174.700 -0.076 0.000 1.040 80 T CA 0.836 62.908 62.100 -0.046 0.000 1.141 80 T CB -0.127 68.738 68.868 -0.005 0.000 0.868 80 T HN 0.151 nan 8.240 nan 0.000 0.444 81 M N 0.701 120.242 119.600 -0.099 0.000 2.073 81 M HA -0.131 4.345 4.480 -0.007 0.000 0.258 81 M C 2.479 178.683 176.300 -0.159 0.000 1.070 81 M CA 1.488 56.721 55.300 -0.112 0.000 1.103 81 M CB -0.779 31.758 32.600 -0.104 0.000 1.321 81 M HN 0.084 nan 8.290 nan 0.000 0.405 82 V N 0.401 120.143 119.914 -0.285 0.000 2.295 82 V HA -0.262 3.854 4.120 -0.007 0.000 0.246 82 V C 2.318 178.334 176.094 -0.130 0.000 1.049 82 V CA 1.692 63.844 62.300 -0.246 0.000 1.024 82 V CB -0.709 30.890 31.823 -0.374 0.000 0.648 82 V HN 0.408 nan 8.190 nan 0.000 0.447 83 L N 1.115 122.271 121.223 -0.113 0.000 1.990 83 L HA -0.003 4.333 4.340 -0.007 0.000 0.213 83 L C 1.602 178.446 176.870 -0.044 0.000 1.072 83 L CA 1.858 56.661 54.840 -0.062 0.000 0.755 83 L CB -0.828 41.203 42.059 -0.046 0.000 0.889 83 L HN 0.250 nan 8.230 nan 0.000 0.432 84 A N -0.133 122.661 122.820 -0.044 0.000 2.561 84 A HA 0.158 4.474 4.320 -0.007 0.000 0.251 84 A C -1.392 176.176 177.584 -0.026 0.000 1.062 84 A CA -0.438 51.582 52.037 -0.027 0.000 0.761 84 A CB -0.601 18.386 19.000 -0.022 0.000 0.986 84 A HN 0.392 nan 8.150 nan 0.000 0.510 85 P HA -0.074 nan 4.420 nan 0.000 0.218 85 P C 0.560 177.854 177.300 -0.011 0.000 1.148 85 P CA 1.142 64.234 63.100 -0.013 0.000 0.822 85 P CB -0.407 31.289 31.700 -0.007 0.000 0.784 86 C N -1.209 118.087 119.300 -0.007 0.000 2.520 86 C HA 0.422 4.878 4.460 -0.007 0.000 0.376 86 C C 0.442 175.428 174.990 -0.007 0.000 1.268 86 C CA -1.518 57.499 59.018 -0.002 0.000 2.414 86 C CB -0.219 27.525 27.740 0.006 0.000 2.521 86 C HN 0.070 nan 8.230 nan 0.000 0.618 87 D N 0.601 121.000 120.400 -0.001 0.000 2.423 87 D HA 0.329 4.965 4.640 -0.007 0.000 0.238 87 D C -0.259 176.040 176.300 -0.001 0.000 1.142 87 D CA 0.557 54.554 54.000 -0.005 0.000 0.884 87 D CB 0.417 41.220 40.800 0.005 0.000 1.199 87 D HN 0.554 nan 8.370 nan 0.000 0.438 88 I N 1.712 122.271 120.570 -0.017 0.000 2.420 88 I HA 0.329 4.495 4.170 -0.007 0.000 0.282 88 I C 0.053 176.157 176.117 -0.023 0.000 1.019 88 I CA -0.668 60.625 61.300 -0.012 0.000 1.130 88 I CB 1.497 39.482 38.000 -0.026 0.000 1.262 88 I HN 0.281 nan 8.210 nan 0.000 0.454 89 A N 4.595 127.428 122.820 0.021 0.000 2.363 89 A HA 0.691 5.006 4.320 -0.007 0.000 0.270 89 A C 0.015 177.568 177.584 -0.051 0.000 1.121 89 A CA -0.003 52.043 52.037 0.014 0.000 0.800 89 A CB 0.380 19.479 19.000 0.165 0.000 1.052 89 A HN 0.599 nan 8.150 nan 0.000 0.493 90 T N 2.017 116.446 114.554 -0.209 0.000 2.824 90 T HA 0.566 4.912 4.350 -0.007 0.000 0.282 90 T C -1.505 172.972 174.700 -0.372 0.000 0.993 90 T CA 0.143 62.122 62.100 -0.202 0.000 0.967 90 T CB 0.480 69.248 68.868 -0.167 0.000 0.960 90 T HN 0.401 nan 8.240 nan 0.000 0.441 91 Y N 1.223 121.387 120.300 -0.227 0.000 2.326 91 Y HA 0.572 5.118 4.550 -0.006 0.000 0.329 91 Y C 0.259 176.114 175.900 -0.074 0.000 0.973 91 Y CA -1.170 56.809 58.100 -0.201 0.000 1.162 91 Y CB 1.331 39.404 38.460 -0.647 0.000 1.147 91 Y HN 0.775 nan 8.280 nan 0.000 0.456 92 A N 5.610 128.504 122.820 0.122 0.000 2.350 92 A HA 0.512 4.828 4.320 -0.007 0.000 0.293 92 A C -0.190 177.504 177.584 0.183 0.000 1.231 92 A CA -0.320 51.788 52.037 0.119 0.000 0.883 92 A CB -0.045 19.002 19.000 0.078 0.000 1.133 92 A HN 0.821 nan 8.150 nan 0.000 0.533 93 M N 4.799 124.518 119.600 0.198 0.000 2.022 93 M HA 0.506 4.982 4.480 -0.007 0.000 0.298 93 M C 0.654 177.066 176.300 0.186 0.000 0.909 93 M CA 0.920 56.358 55.300 0.230 0.000 0.914 93 M CB 0.525 33.313 32.600 0.315 0.000 1.486 93 M HN 1.460 nan 8.290 nan 0.000 0.415 94 G N 4.631 113.530 108.800 0.164 0.000 4.269 94 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.290 94 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.290 94 G C -0.342 174.627 174.900 0.115 0.000 1.570 94 G CA 0.357 45.536 45.100 0.133 0.000 1.072 94 G HN 0.731 nan 8.290 nan 0.000 0.681 95 M N 0.981 120.641 119.600 0.100 0.000 2.324 95 M HA 0.707 5.183 4.480 -0.007 0.000 0.288 95 M C -1.238 175.103 176.300 0.068 0.000 1.097 95 M CA -0.209 55.137 55.300 0.076 0.000 0.928 95 M CB 2.055 34.684 32.600 0.049 0.000 1.648 95 M HN 1.619 nan 8.290 nan 0.000 0.460 96 A N 3.970 126.818 122.820 0.046 0.000 2.360 96 A HA 0.873 5.189 4.320 -0.007 0.000 0.309 96 A C -0.938 176.651 177.584 0.009 0.000 1.311 96 A CA -0.374 51.678 52.037 0.025 0.000 0.805 96 A CB 0.549 19.546 19.000 -0.005 0.000 1.144 96 A HN 0.986 nan 8.150 nan 0.000 0.486 97 A N 1.816 124.659 122.820 0.038 0.000 2.354 97 A HA 0.886 5.201 4.320 -0.007 0.000 0.321 97 A C 0.905 178.546 177.584 0.095 0.000 1.125 97 A CA 0.309 52.379 52.037 0.054 0.000 0.799 97 A CB 0.653 19.672 19.000 0.033 0.000 1.293 97 A HN 1.780 nan 8.150 nan 0.000 0.452 98 S N -0.587 115.203 115.700 0.150 0.000 4.108 98 S HA -0.266 4.200 4.470 -0.007 0.000 0.550 98 S C 1.639 176.340 174.600 0.168 0.000 1.916 98 S CA 1.742 60.055 58.200 0.188 0.000 4.207 98 S CB -0.894 62.428 63.200 0.203 0.000 0.522 98 S HN 0.833 nan 8.310 nan 0.000 0.534 99 M N 1.501 121.179 119.600 0.131 0.000 2.346 99 M HA -0.050 4.426 4.480 -0.007 0.000 0.263 99 M C 2.280 178.692 176.300 0.188 0.000 1.064 99 M CA 1.885 57.267 55.300 0.137 0.000 1.083 99 M CB -2.164 30.466 32.600 0.051 0.000 1.399 99 M HN 0.714 nan 8.290 nan 0.000 0.435 100 G N -0.108 108.773 108.800 0.134 0.000 2.402 100 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.216 100 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.216 100 G C 1.501 176.457 174.900 0.094 0.000 1.162 100 G CA 0.745 45.909 45.100 0.108 0.000 0.777 100 G HN 0.486 nan 8.290 nan 0.000 0.539 101 E N 0.340 120.588 120.200 0.081 0.000 2.031 101 E HA -0.181 4.164 4.350 -0.007 0.000 0.193 101 E C 2.148 178.816 176.600 0.113 0.000 0.994 101 E CA 0.901 57.304 56.400 0.003 0.000 0.800 101 E CB -0.482 29.175 29.700 -0.072 0.000 0.752 101 E HN 0.339 nan 8.360 nan 0.000 0.447 102 F N 1.449 121.448 119.950 0.081 0.000 2.065 102 F HA -0.240 4.283 4.527 -0.007 0.000 0.298 102 F C 2.359 178.201 175.800 0.070 0.000 1.112 102 F CA 1.810 59.899 58.000 0.148 0.000 1.212 102 F CB -0.302 38.774 39.000 0.127 0.000 0.975 102 F HN 0.008 nan 8.300 nan 0.000 0.476 103 L N -0.600 120.772 121.223 0.248 0.000 2.093 103 L HA -0.181 4.155 4.340 -0.007 0.000 0.208 103 L C 2.399 179.236 176.870 -0.054 0.000 1.085 103 L CA 0.845 55.750 54.840 0.109 0.000 0.755 103 L CB -0.822 41.344 42.059 0.179 0.000 0.904 103 L HN 0.296 nan 8.230 nan 0.000 0.435 104 L N 0.634 121.839 121.223 -0.031 0.000 1.990 104 L HA -0.218 4.118 4.340 -0.007 0.000 0.213 104 L C 2.601 179.380 176.870 -0.152 0.000 1.072 104 L CA 2.205 57.000 54.840 -0.075 0.000 0.755 104 L CB -0.645 41.386 42.059 -0.047 0.000 0.889 104 L HN 0.149 nan 8.230 nan 0.000 0.432 105 A N -0.798 121.931 122.820 -0.152 0.000 2.067 105 A HA 0.058 4.374 4.320 -0.007 0.000 0.219 105 A C 2.271 179.447 177.584 -0.680 0.000 1.158 105 A CA 1.317 53.232 52.037 -0.203 0.000 0.661 105 A CB -0.992 18.047 19.000 0.066 0.000 0.801 105 A HN 0.602 nan 8.150 nan 0.000 0.452 106 A N -0.218 122.042 122.820 -0.933 0.000 2.238 106 A HA 0.440 4.756 4.320 -0.007 0.000 0.208 106 A C 1.434 178.692 177.584 -0.543 0.000 1.177 106 A CA 0.608 51.874 52.037 -1.284 0.000 0.804 106 A CB -0.943 17.529 19.000 -0.880 0.000 0.823 106 A HN 0.685 nan 8.150 nan 0.000 0.482 107 G N -0.377 108.206 108.800 -0.361 0.000 2.614 107 G HA2 0.344 4.300 3.960 -0.007 0.000 0.239 107 G HA3 0.344 4.300 3.960 -0.007 0.000 0.239 107 G C 0.130 174.907 174.900 -0.205 0.000 1.240 107 G CA 0.122 45.087 45.100 -0.224 0.000 0.842 107 G HN 0.201 nan 8.290 nan 0.000 0.584 108 T N 2.456 116.928 114.554 -0.136 0.000 2.866 108 T HA 0.047 4.393 4.350 -0.007 0.000 0.293 108 T C 0.746 175.370 174.700 -0.126 0.000 1.005 108 T CA 0.355 62.393 62.100 -0.103 0.000 1.162 108 T CB 0.196 69.026 68.868 -0.063 0.000 0.968 108 T HN 0.360 nan 8.240 nan 0.000 0.530 109 K N 2.556 122.891 120.400 -0.109 0.000 2.484 109 K HA 0.234 4.549 4.320 -0.007 0.000 0.280 109 K C 1.486 178.018 176.600 -0.113 0.000 1.013 109 K CA 0.684 56.898 56.287 -0.121 0.000 1.029 109 K CB 0.381 32.830 32.500 -0.084 0.000 0.902 109 K HN 0.973 nan 8.250 nan 0.000 0.481 110 G N 3.047 111.752 108.800 -0.157 0.000 2.279 110 G HA2 -0.277 3.678 3.960 -0.007 0.000 0.223 110 G HA3 -0.277 3.678 3.960 -0.007 0.000 0.223 110 G C 0.443 175.264 174.900 -0.132 0.000 1.015 110 G CA -0.146 44.892 45.100 -0.104 0.000 0.621 110 G HN 0.550 nan 8.290 nan 0.000 0.506 111 K N 0.503 120.771 120.400 -0.221 0.000 2.861 111 K HA 0.372 4.687 4.320 -0.007 0.000 0.210 111 K C 0.247 176.524 176.600 -0.538 0.000 1.112 111 K CA -0.349 55.759 56.287 -0.298 0.000 1.076 111 K CB 0.678 33.155 32.500 -0.039 0.000 0.853 111 K HN 0.205 nan 8.250 nan 0.000 0.463 112 R N 0.691 120.798 120.500 -0.655 0.000 2.265 112 R HA 0.334 4.669 4.340 -0.007 0.000 0.328 112 R C -1.130 174.766 176.300 -0.672 0.000 0.969 112 R CA -0.420 55.357 56.100 -0.538 0.000 0.832 112 R CB 0.658 30.758 30.300 -0.334 0.000 1.139 112 R HN 0.032 nan 8.270 nan 0.000 0.457 113 Y N 0.538 120.639 120.300 -0.332 0.000 2.485 113 Y HA 0.707 5.254 4.550 -0.004 0.000 0.345 113 Y C 0.063 175.909 175.900 -0.091 0.000 0.998 113 Y CA -1.193 56.780 58.100 -0.211 0.000 1.059 113 Y CB 2.170 40.415 38.460 -0.358 0.000 1.234 113 Y HN 0.554 nan 8.280 nan 0.000 0.461 114 A N 3.148 126.069 122.820 0.167 0.000 2.355 114 A HA 0.753 5.069 4.320 -0.007 0.000 0.317 114 A C -1.115 176.577 177.584 0.181 0.000 1.094 114 A CA -0.773 51.355 52.037 0.151 0.000 0.764 114 A CB 0.737 19.800 19.000 0.105 0.000 1.230 114 A HN 0.780 nan 8.150 nan 0.000 0.448 115 L N 2.671 124.006 121.223 0.188 0.000 2.436 115 L HA 0.248 4.584 4.340 -0.007 0.000 0.265 115 L C -1.417 175.519 176.870 0.110 0.000 1.168 115 L CA -1.752 53.190 54.840 0.169 0.000 0.815 115 L CB 0.899 43.077 42.059 0.197 0.000 1.109 115 L HN 0.507 nan 8.230 nan 0.000 0.462 116 P HA -0.159 nan 4.420 nan 0.000 0.216 116 P C 0.636 177.833 177.300 -0.171 0.000 1.150 116 P CA 1.633 64.667 63.100 -0.111 0.000 0.843 116 P CB 0.122 31.671 31.700 -0.251 0.000 0.787 117 H N -2.102 117.034 119.070 0.109 0.000 2.549 117 H HA 0.451 5.001 4.556 -0.009 0.000 0.279 117 H C 0.697 176.100 175.328 0.124 0.000 1.018 117 H CA -0.363 55.752 56.048 0.112 0.000 1.175 117 H CB -0.188 29.630 29.762 0.092 0.000 1.485 117 H HN 0.062 nan 8.280 nan 0.000 0.543 118 A N 2.257 125.199 122.820 0.203 0.000 2.483 118 A HA 0.277 4.592 4.320 -0.007 0.000 0.238 118 A C 0.620 178.316 177.584 0.186 0.000 1.070 118 A CA -0.172 51.971 52.037 0.176 0.000 0.770 118 A CB 0.136 19.228 19.000 0.153 0.000 1.008 118 A HN 0.592 nan 8.150 nan 0.000 0.497 119 R N 0.971 121.579 120.500 0.180 0.000 2.673 119 R HA 0.680 5.016 4.340 -0.007 0.000 0.281 119 R C -2.120 174.286 176.300 0.176 0.000 0.991 119 R CA -0.746 55.497 56.100 0.239 0.000 0.896 119 R CB 1.017 31.536 30.300 0.365 0.000 1.201 119 R HN 0.350 nan 8.270 nan 0.000 0.457 120 I N 3.073 123.752 120.570 0.182 0.000 2.354 120 I HA 0.326 4.492 4.170 -0.007 0.000 0.292 120 I C -0.453 175.766 176.117 0.171 0.000 0.989 120 I CA -0.787 60.520 61.300 0.012 0.000 1.188 120 I CB 1.743 39.529 38.000 -0.356 0.000 1.342 120 I HN 0.404 nan 8.210 nan 0.000 0.457 121 L N 6.758 128.043 121.223 0.103 0.000 2.325 121 L HA 0.529 4.865 4.340 -0.007 0.000 0.281 121 L C -0.260 176.705 176.870 0.159 0.000 1.004 121 L CA -0.444 54.508 54.840 0.187 0.000 0.823 121 L CB 1.492 43.623 42.059 0.121 0.000 1.236 121 L HN 0.564 nan 8.230 nan 0.000 0.415 122 M N 2.954 122.706 119.600 0.253 0.000 2.314 122 M HA 0.320 4.796 4.480 -0.007 0.000 0.342 122 M C -0.763 175.730 176.300 0.321 0.000 1.171 122 M CA -0.238 55.229 55.300 0.279 0.000 1.098 122 M CB 1.164 33.973 32.600 0.349 0.000 1.559 122 M HN 0.435 nan 8.290 nan 0.000 0.459 123 H N 0.994 120.174 119.070 0.183 0.000 3.128 123 H HA 0.196 4.748 4.556 -0.007 0.000 0.336 123 H C -1.177 174.258 175.328 0.177 0.000 1.026 123 H CA -0.739 55.402 56.048 0.154 0.000 1.376 123 H CB 1.197 31.026 29.762 0.112 0.000 1.882 123 H HN 0.579 nan 8.280 nan 0.000 0.479 124 Q N 6.291 125.959 119.800 -0.221 0.000 2.292 124 Q HA 0.167 4.503 4.340 -0.007 0.000 0.290 124 Q C -2.257 173.509 176.000 -0.389 0.000 1.161 124 Q CA -0.797 54.911 55.803 -0.158 0.000 0.974 124 Q CB 0.479 29.183 28.738 -0.057 0.000 1.136 124 Q HN 0.443 nan 8.270 nan 0.000 0.398 125 P HA 0.185 nan 4.420 nan 0.000 0.281 125 P C -0.380 176.983 177.300 0.105 0.000 1.249 125 P CA -0.478 62.596 63.100 -0.043 0.000 0.810 125 P CB 0.616 32.322 31.700 0.009 0.000 1.008 137 A N 1.353 124.175 122.820 0.004 0.000 1.948 137 A HA -0.162 4.153 4.320 -0.007 0.000 0.220 137 A C 2.061 179.655 177.584 0.016 0.000 1.177 137 A CA 2.201 54.244 52.037 0.010 0.000 0.636 137 A CB -0.688 18.318 19.000 0.009 0.000 0.815 137 A HN 0.435 nan 8.150 nan 0.000 0.449 138 I N -0.183 120.395 120.570 0.013 0.000 2.202 138 I HA -0.276 3.890 4.170 -0.007 0.000 0.242 138 I C 2.639 178.771 176.117 0.025 0.000 1.091 138 I CA 1.675 62.985 61.300 0.017 0.000 1.368 138 I CB -0.485 37.522 38.000 0.012 0.000 1.058 138 I HN 0.392 nan 8.210 nan 0.000 0.410 139 Q N 0.409 120.221 119.800 0.020 0.000 2.226 139 Q HA -0.132 4.204 4.340 -0.007 0.000 0.204 139 Q C 2.400 178.438 176.000 0.063 0.000 0.975 139 Q CA 1.422 57.242 55.803 0.029 0.000 0.866 139 Q CB -0.393 28.343 28.738 -0.003 0.000 0.915 139 Q HN 0.603 nan 8.270 nan 0.000 0.440 140 A N 1.561 124.413 122.820 0.054 0.000 1.858 140 A HA -0.246 4.070 4.320 -0.007 0.000 0.216 140 A C 1.874 179.527 177.584 0.116 0.000 1.190 140 A CA 1.510 53.603 52.037 0.094 0.000 0.617 140 A CB -0.474 18.561 19.000 0.059 0.000 0.827 140 A HN 0.318 nan 8.150 nan 0.000 0.443 141 E N -0.328 119.913 120.200 0.068 0.000 2.065 141 E HA -0.281 4.065 4.350 -0.007 0.000 0.201 141 E C 2.373 179.003 176.600 0.050 0.000 1.016 141 E CA 1.876 58.306 56.400 0.049 0.000 0.818 141 E CB -0.217 29.502 29.700 0.031 0.000 0.749 141 E HN 0.728 nan 8.360 nan 0.000 0.453 142 Q N -0.444 119.394 119.800 0.063 0.000 2.050 142 Q HA -0.197 4.139 4.340 -0.007 0.000 0.202 142 Q C 2.153 178.200 176.000 0.077 0.000 0.980 142 Q CA 1.335 57.173 55.803 0.058 0.000 0.840 142 Q CB -0.298 28.477 28.738 0.062 0.000 0.898 142 Q HN 0.273 nan 8.270 nan 0.000 0.424 143 F N 1.441 121.369 119.950 -0.037 0.000 2.102 143 F HA -0.189 4.333 4.527 -0.007 0.000 0.298 143 F C 2.263 178.026 175.800 -0.063 0.000 1.105 143 F CA 1.273 59.241 58.000 -0.054 0.000 1.239 143 F CB -0.541 38.431 39.000 -0.047 0.000 0.991 143 F HN 0.016 nan 8.300 nan 0.000 0.474 144 A N -0.173 122.614 122.820 -0.055 0.000 1.892 144 A HA -0.189 4.127 4.320 -0.007 0.000 0.218 144 A C 2.363 179.840 177.584 -0.178 0.000 1.188 144 A CA 2.248 54.203 52.037 -0.137 0.000 0.631 144 A CB -1.463 17.531 19.000 -0.009 0.000 0.822 144 A HN 0.279 nan 8.150 nan 0.000 0.447 145 V N -0.558 119.289 119.914 -0.111 0.000 2.343 145 V HA -0.227 3.889 4.120 -0.007 0.000 0.247 145 V C 2.351 178.355 176.094 -0.150 0.000 1.051 145 V CA 2.057 64.299 62.300 -0.096 0.000 1.036 145 V CB -0.454 31.340 31.823 -0.048 0.000 0.654 145 V HN 0.634 nan 8.190 nan 0.000 0.451 146 I N -0.725 119.724 120.570 -0.203 0.000 2.716 146 I HA -0.126 4.040 4.170 -0.007 0.000 0.259 146 I C 2.453 178.333 176.117 -0.394 0.000 1.172 146 I CA 1.151 62.308 61.300 -0.238 0.000 1.478 146 I CB -0.110 37.790 38.000 -0.166 0.000 1.104 146 I HN 0.216 nan 8.210 nan 0.000 0.439 147 K N 1.101 121.148 120.400 -0.588 0.000 2.001 147 K HA -0.252 4.063 4.320 -0.007 0.000 0.208 147 K C 2.255 178.491 176.600 -0.605 0.000 1.048 147 K CA 1.472 57.302 56.287 -0.763 0.000 0.932 147 K CB -0.119 31.808 32.500 -0.955 0.000 0.715 147 K HN 0.119 nan 8.250 nan 0.000 0.437 148 K N 0.661 120.870 120.400 -0.318 0.000 2.074 148 K HA -0.240 4.076 4.320 -0.007 0.000 0.209 148 K C 2.033 178.580 176.600 -0.088 0.000 1.048 148 K CA 2.017 58.249 56.287 -0.092 0.000 0.926 148 K CB -0.067 32.406 32.500 -0.044 0.000 0.713 148 K HN 0.090 nan 8.250 nan 0.000 0.444 149 E N 0.805 120.918 120.200 -0.146 0.000 2.150 149 E HA -0.180 4.166 4.350 -0.007 0.000 0.193 149 E C 1.893 178.419 176.600 -0.124 0.000 0.985 149 E CA 1.268 57.604 56.400 -0.107 0.000 0.814 149 E CB -0.122 29.519 29.700 -0.099 0.000 0.752 149 E HN 0.334 nan 8.360 nan 0.000 0.466 150 M N -0.811 118.640 119.600 -0.249 0.000 2.077 150 M HA -0.130 4.346 4.480 -0.007 0.000 0.261 150 M C 1.762 178.059 176.300 -0.005 0.000 1.070 150 M CA 1.557 56.705 55.300 -0.253 0.000 1.125 150 M CB -0.314 31.963 32.600 -0.537 0.000 1.339 150 M HN 0.208 nan 8.290 nan 0.000 0.409 151 F N 0.026 119.952 119.950 -0.040 0.000 2.091 151 F HA -0.325 4.198 4.527 -0.007 0.000 0.299 151 F C 2.783 178.549 175.800 -0.056 0.000 1.103 151 F CA 1.308 59.297 58.000 -0.017 0.000 1.228 151 F CB -0.566 38.413 39.000 -0.035 0.000 0.984 151 F HN 0.233 nan 8.300 nan 0.000 0.477 152 R N 0.805 121.367 120.500 0.104 0.000 2.094 152 R HA -0.209 4.126 4.340 -0.007 0.000 0.239 152 R C 2.172 178.385 176.300 -0.146 0.000 1.137 152 R CA 1.720 57.809 56.100 -0.018 0.000 0.943 152 R CB -0.594 29.684 30.300 -0.036 0.000 0.850 152 R HN 0.324 nan 8.270 nan 0.000 0.433 153 L N 0.024 121.114 121.223 -0.221 0.000 2.109 153 L HA -0.134 4.202 4.340 -0.007 0.000 0.207 153 L C 2.262 178.483 176.870 -1.081 0.000 1.086 153 L CA 1.228 55.660 54.840 -0.680 0.000 0.760 153 L CB -0.479 41.188 42.059 -0.654 0.000 0.910 153 L HN 0.368 nan 8.230 nan 0.000 0.437 154 N N -0.278 118.194 118.700 -0.380 0.000 2.084 154 N HA -0.221 4.515 4.740 -0.007 0.000 0.190 154 N C 1.944 177.386 175.510 -0.113 0.000 1.030 154 N CA 1.078 54.065 53.050 -0.105 0.000 0.849 154 N CB -0.006 38.656 38.487 0.292 0.000 1.012 154 N HN 0.325 nan 8.380 nan 0.000 0.423 155 A N 1.203 123.968 122.820 -0.092 0.000 1.892 155 A HA -0.264 4.051 4.320 -0.007 0.000 0.218 155 A C 2.020 179.502 177.584 -0.170 0.000 1.188 155 A CA 1.806 53.776 52.037 -0.112 0.000 0.631 155 A CB -0.826 18.123 19.000 -0.084 0.000 0.822 155 A HN 0.550 nan 8.150 nan 0.000 0.447 156 E N -0.848 119.205 120.200 -0.247 0.000 2.051 156 E HA -0.180 4.166 4.350 -0.007 0.000 0.192 156 E C 1.827 178.358 176.600 -0.115 0.000 0.991 156 E CA 1.197 57.472 56.400 -0.208 0.000 0.799 156 E CB -0.334 29.220 29.700 -0.242 0.000 0.748 156 E HN 0.708 nan 8.360 nan 0.000 0.449 157 F N 0.048 119.919 119.950 -0.131 0.000 2.192 157 F HA -0.182 4.341 4.527 -0.006 0.000 0.301 157 F C 2.586 178.287 175.800 -0.166 0.000 1.079 157 F CA 1.044 58.951 58.000 -0.155 0.000 1.303 157 F CB -0.040 38.834 39.000 -0.210 0.000 1.024 157 F HN 0.144 nan 8.300 nan 0.000 0.494 158 T N -1.833 112.709 114.554 -0.020 0.000 2.990 158 T HA 0.278 4.624 4.350 -0.007 0.000 0.250 158 T C 1.428 175.971 174.700 -0.262 0.000 1.041 158 T CA 0.852 62.846 62.100 -0.177 0.000 1.010 158 T CB 0.057 68.786 68.868 -0.233 0.000 1.003 158 T HN 0.445 nan 8.240 nan 0.000 0.499 159 G N 1.395 110.076 108.800 -0.197 0.000 2.179 159 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.260 159 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.260 159 G C 0.025 174.784 174.900 -0.235 0.000 0.977 159 G CA 0.086 45.069 45.100 -0.196 0.000 0.641 159 G HN 0.524 nan 8.290 nan 0.000 0.533 160 Q N 0.202 119.830 119.800 -0.287 0.000 2.193 160 Q HA 0.512 4.847 4.340 -0.007 0.000 0.246 160 Q C -2.515 173.374 176.000 -0.184 0.000 0.959 160 Q CA -1.744 53.882 55.803 -0.296 0.000 0.904 160 Q CB 1.073 29.540 28.738 -0.453 0.000 1.238 160 Q HN 0.215 nan 8.270 nan 0.000 0.469 161 P HA 0.181 nan 4.420 nan 0.000 0.275 161 P C 0.633 177.875 177.300 -0.097 0.000 1.228 161 P CA -0.104 62.931 63.100 -0.107 0.000 0.786 161 P CB 0.548 32.193 31.700 -0.092 0.000 0.927 162 I N 0.817 121.335 120.570 -0.086 0.000 2.248 162 I HA -0.309 3.857 4.170 -0.007 0.000 0.248 162 I C 1.666 177.699 176.117 -0.139 0.000 1.107 162 I CA 1.671 62.916 61.300 -0.092 0.000 1.373 162 I CB -0.641 37.322 38.000 -0.062 0.000 1.055 162 I HN 0.388 nan 8.210 nan 0.000 0.418 163 E N 0.683 120.818 120.200 -0.108 0.000 2.085 163 E HA -0.223 4.122 4.350 -0.007 0.000 0.194 163 E C 2.282 178.823 176.600 -0.097 0.000 0.994 163 E CA 1.162 57.499 56.400 -0.106 0.000 0.801 163 E CB -0.220 29.437 29.700 -0.071 0.000 0.743 163 E HN 0.343 nan 8.360 nan 0.000 0.453 164 R N 0.036 120.496 120.500 -0.067 0.000 2.075 164 R HA -0.038 4.298 4.340 -0.007 0.000 0.226 164 R C 1.991 178.311 176.300 0.034 0.000 1.114 164 R CA 0.708 56.804 56.100 -0.007 0.000 0.972 164 R CB -0.036 30.262 30.300 -0.004 0.000 0.869 164 R HN 0.133 nan 8.270 nan 0.000 0.437 165 I N 1.476 122.042 120.570 -0.008 0.000 2.194 165 I HA -0.280 3.886 4.170 -0.007 0.000 0.246 165 I C 1.946 177.958 176.117 -0.175 0.000 1.093 165 I CA 1.664 62.977 61.300 0.023 0.000 1.355 165 I CB -1.041 36.971 38.000 0.020 0.000 1.046 165 I HN 0.300 nan 8.210 nan 0.000 0.413 166 E N 0.732 120.669 120.200 -0.438 0.000 2.006 166 E HA -0.165 4.181 4.350 -0.007 0.000 0.192 166 E C 2.353 178.821 176.600 -0.219 0.000 0.993 166 E CA 1.347 57.381 56.400 -0.611 0.000 0.808 166 E CB -0.196 29.142 29.700 -0.602 0.000 0.764 166 E HN 0.454 nan 8.360 nan 0.000 0.449 167 A N 1.816 124.563 122.820 -0.121 0.000 1.927 167 A HA -0.283 4.033 4.320 -0.007 0.000 0.220 167 A C 1.754 179.351 177.584 0.022 0.000 1.185 167 A CA 2.208 54.225 52.037 -0.034 0.000 0.639 167 A CB -0.627 18.364 19.000 -0.016 0.000 0.820 167 A HN 0.170 nan 8.150 nan 0.000 0.451 168 D N -0.484 119.956 120.400 0.066 0.000 2.178 168 D HA -0.041 4.594 4.640 -0.007 0.000 0.202 168 D C 2.280 178.664 176.300 0.140 0.000 0.974 168 D CA 1.400 55.476 54.000 0.127 0.000 0.841 168 D CB -0.283 40.659 40.800 0.237 0.000 0.953 168 D HN 0.413 nan 8.370 nan 0.000 0.478 169 S N 0.821 116.602 115.700 0.135 0.000 2.383 169 S HA -0.119 4.347 4.470 -0.007 0.000 0.227 169 S C 1.383 176.061 174.600 0.129 0.000 1.026 169 S CA 0.875 59.181 58.200 0.177 0.000 0.981 169 S CB -0.099 63.253 63.200 0.253 0.000 0.818 169 S HN 0.210 nan 8.310 nan 0.000 0.472 170 D N 1.640 122.089 120.400 0.081 0.000 2.117 170 D HA -0.125 4.510 4.640 -0.007 0.000 0.197 170 D C 1.949 178.297 176.300 0.081 0.000 0.987 170 D CA 0.959 55.001 54.000 0.069 0.000 0.829 170 D CB -0.283 40.541 40.800 0.041 0.000 0.961 170 D HN 0.553 nan 8.370 nan 0.000 0.460 171 R N 0.599 121.145 120.500 0.078 0.000 2.319 171 R HA 0.004 4.339 4.340 -0.007 0.000 0.204 171 R C -0.284 176.076 176.300 0.101 0.000 0.954 171 R CA 0.197 56.342 56.100 0.074 0.000 1.066 171 R CB -0.079 30.250 30.300 0.047 0.000 0.991 171 R HN -0.223 nan 8.270 nan 0.000 0.486 172 D N 1.483 121.969 120.400 0.143 0.000 2.751 172 D HA -0.199 4.437 4.640 -0.007 0.000 0.233 172 D C -0.576 175.826 176.300 0.171 0.000 1.149 172 D CA 0.987 55.102 54.000 0.192 0.000 0.682 172 D CB -0.647 40.268 40.800 0.190 0.000 1.068 172 D HN 0.507 nan 8.370 nan 0.000 0.429 173 R N 0.930 121.497 120.500 0.112 0.000 2.504 173 R HA 0.070 4.406 4.340 -0.007 0.000 0.291 173 R C 0.749 177.040 176.300 -0.015 0.000 0.974 173 R CA 0.137 56.217 56.100 -0.034 0.000 1.077 173 R CB 0.289 30.498 30.300 -0.151 0.000 0.926 173 R HN 0.303 nan 8.270 nan 0.000 0.407 174 W N 5.012 126.131 121.300 -0.301 0.000 2.578 174 W HA 0.562 5.217 4.660 -0.008 0.000 0.364 174 W C -1.826 174.405 176.519 -0.481 0.000 1.144 174 W CA -1.344 55.875 57.345 -0.210 0.000 1.242 174 W CB 0.375 29.792 29.460 -0.072 0.000 1.382 174 W HN 0.345 nan 8.180 nan 0.000 0.625 175 F N 0.318 120.258 119.950 -0.017 0.000 2.601 175 F HA 0.371 4.893 4.527 -0.008 0.000 0.309 175 F C 0.563 176.333 175.800 -0.050 0.000 1.089 175 F CA -0.913 56.976 58.000 -0.185 0.000 0.940 175 F CB 2.055 41.032 39.000 -0.038 0.000 1.273 175 F HN 0.138 nan 8.300 nan 0.000 0.450 176 T N 0.997 115.572 114.554 0.034 0.000 2.882 176 T HA 0.415 4.760 4.350 -0.007 0.000 0.287 176 T C 1.202 175.996 174.700 0.156 0.000 1.014 176 T CA 0.381 62.544 62.100 0.105 0.000 1.049 176 T CB 1.467 70.329 68.868 -0.010 0.000 1.001 176 T HN 0.755 nan 8.240 nan 0.000 0.525 177 A N 2.127 125.030 122.820 0.137 0.000 1.892 177 A HA -0.090 4.226 4.320 -0.007 0.000 0.218 177 A C 2.530 180.172 177.584 0.097 0.000 1.188 177 A CA 2.350 54.453 52.037 0.111 0.000 0.631 177 A CB -1.286 17.763 19.000 0.082 0.000 0.822 177 A HN 0.944 nan 8.150 nan 0.000 0.447 178 A N -0.299 122.566 122.820 0.076 0.000 1.865 178 A HA -0.220 4.096 4.320 -0.007 0.000 0.217 178 A C 1.921 179.560 177.584 0.091 0.000 1.191 178 A CA 1.827 53.903 52.037 0.064 0.000 0.623 178 A CB -0.676 18.349 19.000 0.042 0.000 0.826 178 A HN 0.663 nan 8.150 nan 0.000 0.444 179 E N -0.285 119.987 120.200 0.120 0.000 2.110 179 E HA -0.074 4.271 4.350 -0.007 0.000 0.193 179 E C 2.249 179.030 176.600 0.302 0.000 0.988 179 E CA 0.885 57.412 56.400 0.212 0.000 0.804 179 E CB -0.299 29.524 29.700 0.205 0.000 0.745 179 E HN 0.628 nan 8.360 nan 0.000 0.458 180 A N 1.254 124.230 122.820 0.261 0.000 1.933 180 A HA -0.153 4.162 4.320 -0.007 0.000 0.218 180 A C 2.182 179.861 177.584 0.158 0.000 1.175 180 A CA 0.990 53.168 52.037 0.234 0.000 0.628 180 A CB -0.481 18.636 19.000 0.194 0.000 0.814 180 A HN 0.247 nan 8.150 nan 0.000 0.444 181 L N -0.144 121.135 121.223 0.093 0.000 2.083 181 L HA -0.125 4.211 4.340 -0.007 0.000 0.209 181 L C 2.127 178.991 176.870 -0.010 0.000 1.083 181 L CA 2.318 57.169 54.840 0.018 0.000 0.752 181 L CB -0.474 41.591 42.059 0.010 0.000 0.899 181 L HN 0.494 nan 8.230 nan 0.000 0.433 182 E N -1.517 118.703 120.200 0.034 0.000 2.072 182 E HA -0.259 4.086 4.350 -0.007 0.000 0.191 182 E C 1.989 178.582 176.600 -0.012 0.000 0.985 182 E CA 1.404 57.816 56.400 0.019 0.000 0.801 182 E CB -0.250 29.490 29.700 0.067 0.000 0.750 182 E HN 0.625 nan 8.360 nan 0.000 0.452 183 Y N -0.082 120.118 120.300 -0.166 0.000 2.439 183 Y HA -0.058 4.488 4.550 -0.007 0.000 0.292 183 Y C 1.308 176.902 175.900 -0.509 0.000 1.130 183 Y CA 1.438 59.330 58.100 -0.346 0.000 1.254 183 Y CB 0.507 38.626 38.460 -0.568 0.000 1.000 183 Y HN 0.154 nan 8.280 nan 0.000 0.554 184 G N -1.631 106.995 108.800 -0.290 0.000 2.138 184 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.193 184 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.193 184 G C 0.665 175.405 174.900 -0.267 0.000 0.998 184 G CA 0.080 45.006 45.100 -0.291 0.000 0.668 184 G HN 0.417 nan 8.290 nan 0.000 0.516 185 F N -0.311 119.596 119.950 -0.071 0.000 2.502 185 F HA 0.410 4.932 4.527 -0.008 0.000 0.298 185 F C 1.371 177.087 175.800 -0.140 0.000 1.111 185 F CA 1.052 58.994 58.000 -0.097 0.000 1.445 185 F CB 0.425 39.341 39.000 -0.140 0.000 1.081 185 F HN 0.156 nan 8.300 nan 0.000 0.558 186 V N -0.397 119.517 119.914 0.001 0.000 3.077 186 V HA 0.098 4.214 4.120 -0.007 0.000 0.299 186 V C -0.483 175.486 176.094 -0.208 0.000 1.276 186 V CA -0.855 61.387 62.300 -0.097 0.000 0.993 186 V CB 2.183 33.994 31.823 -0.020 0.000 1.076 186 V HN -0.106 nan 8.190 nan 0.000 0.434 187 D N 0.897 121.075 120.400 -0.371 0.000 2.301 187 D HA 0.157 4.793 4.640 -0.007 0.000 0.206 187 D C 0.125 175.927 176.300 -0.830 0.000 0.979 187 D CA 0.923 54.553 54.000 -0.615 0.000 0.874 187 D CB 0.381 40.719 40.800 -0.771 0.000 0.968 187 D HN 0.582 nan 8.370 nan 0.000 0.510 188 H N -0.543 118.404 119.070 -0.205 0.000 2.930 188 H HA 0.424 4.976 4.556 -0.006 0.000 0.371 188 H C -0.428 174.923 175.328 0.037 0.000 1.169 188 H CA -0.599 55.410 56.048 -0.065 0.000 1.157 188 H CB 2.049 31.801 29.762 -0.016 0.000 1.789 188 H HN -0.182 nan 8.280 nan 0.000 0.547 189 I N 3.785 124.471 120.570 0.195 0.000 2.321 189 I HA 0.228 4.393 4.170 -0.007 0.000 0.291 189 I C 0.469 176.701 176.117 0.191 0.000 0.998 189 I CA -0.498 60.901 61.300 0.166 0.000 1.227 189 I CB 0.840 38.898 38.000 0.098 0.000 1.368 189 I HN 0.249 nan 8.210 nan 0.000 0.466 190 I N 3.857 124.554 120.570 0.212 0.000 2.385 190 I HA 0.406 4.572 4.170 -0.007 0.000 0.294 190 I C 0.533 176.714 176.117 0.107 0.000 0.988 190 I CA -0.369 61.030 61.300 0.164 0.000 1.265 190 I CB 1.333 39.424 38.000 0.152 0.000 1.388 190 I HN 0.506 nan 8.210 nan 0.000 0.480 191 T N 3.269 117.869 114.554 0.075 0.000 3.535 191 T HA 0.170 4.516 4.350 -0.007 0.000 0.223 191 T C 0.914 175.639 174.700 0.043 0.000 0.933 191 T CA 0.168 62.300 62.100 0.054 0.000 1.445 191 T CB 0.061 68.952 68.868 0.040 0.000 1.286 191 T HN 0.469 nan 8.240 nan 0.000 0.436 192 R N 0.759 121.274 120.500 0.024 0.000 2.560 192 R HA 0.641 4.977 4.340 -0.007 0.000 0.270 192 R C -0.237 176.068 176.300 0.009 0.000 1.074 192 R CA -0.385 55.715 56.100 0.001 0.000 1.140 192 R CB 0.705 30.986 30.300 -0.032 0.000 1.073 192 R HN 0.453 nan 8.270 nan 0.000 0.527 193 A N 1.156 123.975 122.820 -0.002 0.000 2.239 193 A HA 0.542 4.858 4.320 -0.007 0.000 0.303 193 A C -0.517 177.130 177.584 0.105 0.000 1.114 193 A CA 0.081 52.136 52.037 0.029 0.000 0.871 193 A CB 0.634 19.647 19.000 0.022 0.000 1.201 193 A HN 0.946 nan 8.150 nan 0.000 0.506 194 H N 0.000 119.059 119.070 -0.019 0.000 2.539 194 H HA 0.000 4.556 4.556 0.000 0.000 0.296 194 H CA 0.000 56.042 56.048 -0.011 0.000 1.023 194 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496