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 2amj_1_B DATA FIRST_RESID 5 DATA SEQUENCE HHHXXXXSSN ILIINGAXXX XXXNGQLNDT LTEVADGTLR DLGHDVRIVR DATA SEQUENCE ADSDYDVKAE VQNFLWADVV IWQXPGWWXG APWTVKKYID DVFTEGHGTL DATA SEQUENCE YASDGRTXXX XXXKYGSGGL VQGKKYXLSL TWNAPXEAFT EKDQFFHGVG DATA SEQUENCE VDGVYLPFHK ANQFLGXEPL PTFIANDVIK XPDVPRYTEE YRKHLVEIFG 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.400 175.328 0.120 0.000 0.993 5 H CA 0.000 56.088 56.048 0.067 0.000 1.023 5 H CB 0.000 29.791 29.762 0.049 0.000 1.292 6 H N 1.068 120.226 119.070 0.148 0.000 2.505 6 H HA 0.219 4.757 4.556 -0.029 0.000 0.338 6 H C -1.050 174.335 175.328 0.095 0.000 1.057 6 H CA -0.347 55.765 56.048 0.106 0.000 1.202 6 H CB 1.403 31.204 29.762 0.067 0.000 1.466 6 H HN 0.333 nan 8.280 nan 0.000 0.499 13 S N 1.152 116.976 115.700 0.207 0.000 2.638 13 S HA 0.661 5.114 4.470 -0.029 0.000 0.298 13 S C -0.907 173.559 174.600 -0.224 0.000 1.111 13 S CA -0.958 57.175 58.200 -0.111 0.000 1.027 13 S CB 0.677 63.700 63.200 -0.295 0.000 1.064 13 S HN 0.653 nan 8.310 nan 0.000 0.525 14 N N 1.987 120.418 118.700 -0.448 0.000 2.422 14 N HA 0.416 5.138 4.740 -0.029 0.000 0.266 14 N C -1.064 174.082 175.510 -0.607 0.000 1.007 14 N CA -0.298 52.246 53.050 -0.844 0.000 0.941 14 N CB 0.530 37.881 38.487 -1.894 0.000 1.115 14 N HN 0.402 nan 8.380 nan 0.000 0.492 15 I N 2.219 122.607 120.570 -0.303 0.000 2.404 15 I HA 0.367 4.520 4.170 -0.029 0.000 0.293 15 I C 0.087 176.224 176.117 0.034 0.000 0.992 15 I CA -0.627 60.555 61.300 -0.197 0.000 1.149 15 I CB 1.645 39.473 38.000 -0.286 0.000 1.315 15 I HN 0.279 nan 8.210 nan 0.000 0.446 16 L N 7.016 128.210 121.223 -0.049 0.000 2.298 16 L HA 0.535 4.858 4.340 -0.029 0.000 0.284 16 L C -1.204 175.545 176.870 -0.200 0.000 1.013 16 L CA -0.678 54.130 54.840 -0.053 0.000 0.824 16 L CB 1.299 43.264 42.059 -0.157 0.000 1.221 16 L HN 0.378 nan 8.230 nan 0.000 0.418 17 I N 6.265 126.740 120.570 -0.157 0.000 2.339 17 I HA 0.346 4.498 4.170 -0.029 0.000 0.290 17 I C 0.022 176.005 176.117 -0.224 0.000 0.994 17 I CA -0.083 61.109 61.300 -0.180 0.000 1.191 17 I CB 1.516 39.458 38.000 -0.096 0.000 1.343 17 I HN 0.404 nan 8.210 nan 0.000 0.458 18 I N 5.894 126.266 120.570 -0.330 0.000 2.307 18 I HA 0.239 4.391 4.170 -0.029 0.000 0.289 18 I C 0.369 176.374 176.117 -0.187 0.000 1.021 18 I CA -0.273 60.810 61.300 -0.362 0.000 1.224 18 I CB 0.496 38.093 38.000 -0.672 0.000 1.376 18 I HN 0.592 nan 8.210 nan 0.000 0.470 19 N N 4.932 123.544 118.700 -0.147 0.000 2.439 19 N HA 0.179 4.901 4.740 -0.029 0.000 0.243 19 N C 0.979 176.423 175.510 -0.109 0.000 1.088 19 N CA -0.240 52.753 53.050 -0.094 0.000 0.940 19 N CB 0.901 39.348 38.487 -0.068 0.000 1.180 19 N HN 0.845 nan 8.380 nan 0.000 0.505 20 G N 2.389 111.124 108.800 -0.108 0.000 3.262 20 G HA2 0.161 4.104 3.960 -0.029 0.000 0.228 20 G HA3 0.161 4.104 3.960 -0.029 0.000 0.228 20 G C 0.749 175.508 174.900 -0.234 0.000 1.197 20 G CA -0.107 44.890 45.100 -0.172 0.000 0.819 20 G HN 0.716 nan 8.290 nan 0.000 0.531 29 G N 1.529 110.373 108.800 0.074 0.000 3.936 29 G HA2 0.073 4.016 3.960 -0.029 0.000 0.296 29 G HA3 0.073 4.016 3.960 -0.029 0.000 0.296 29 G C 0.631 175.557 174.900 0.043 0.000 1.121 29 G CA 0.075 45.211 45.100 0.060 0.000 0.899 29 G HN 0.460 nan 8.290 nan 0.000 0.542 30 Q N -0.253 119.575 119.800 0.048 0.000 2.274 30 Q HA 0.115 4.437 4.340 -0.029 0.000 0.198 30 Q C 2.336 178.365 176.000 0.050 0.000 0.955 30 Q CA 0.165 55.996 55.803 0.046 0.000 0.859 30 Q CB -0.309 28.459 28.738 0.050 0.000 0.956 30 Q HN 0.432 nan 8.270 nan 0.000 0.516 31 L N 2.307 123.565 121.223 0.058 0.000 2.043 31 L HA -0.165 4.158 4.340 -0.029 0.000 0.212 31 L C 1.711 178.603 176.870 0.036 0.000 1.075 31 L CA 1.742 56.622 54.840 0.065 0.000 0.752 31 L CB -0.705 41.395 42.059 0.068 0.000 0.891 31 L HN 0.195 nan 8.230 nan 0.000 0.432 32 N N -0.544 118.163 118.700 0.011 0.000 2.244 32 N HA -0.157 4.566 4.740 -0.029 0.000 0.183 32 N C 1.305 176.817 175.510 0.002 0.000 1.016 32 N CA 1.409 54.451 53.050 -0.013 0.000 0.866 32 N CB -0.124 38.339 38.487 -0.040 0.000 0.980 32 N HN 0.464 nan 8.380 nan 0.000 0.430 33 D N 0.245 120.653 120.400 0.013 0.000 2.117 33 D HA -0.061 4.561 4.640 -0.029 0.000 0.198 33 D C 1.718 178.037 176.300 0.032 0.000 0.982 33 D CA 1.027 55.037 54.000 0.017 0.000 0.828 33 D CB -0.383 40.428 40.800 0.019 0.000 0.967 33 D HN 0.156 nan 8.370 nan 0.000 0.464 34 T N 1.085 115.666 114.554 0.045 0.000 2.708 34 T HA -0.050 4.282 4.350 -0.029 0.000 0.266 34 T C 2.171 176.922 174.700 0.085 0.000 1.037 34 T CA 0.564 62.702 62.100 0.062 0.000 1.146 34 T CB -0.200 68.714 68.868 0.075 0.000 0.865 34 T HN 0.115 nan 8.240 nan 0.000 0.435 35 L N 0.621 121.898 121.223 0.089 0.000 2.201 35 L HA -0.069 4.254 4.340 -0.029 0.000 0.212 35 L C 2.834 179.812 176.870 0.179 0.000 1.105 35 L CA 0.944 55.868 54.840 0.142 0.000 0.775 35 L CB -0.857 41.209 42.059 0.010 0.000 0.913 35 L HN 0.282 nan 8.230 nan 0.000 0.440 36 T N -0.825 113.783 114.554 0.091 0.000 2.746 36 T HA -0.237 4.095 4.350 -0.029 0.000 0.267 36 T C 1.791 176.525 174.700 0.057 0.000 1.039 36 T CA 1.511 63.653 62.100 0.069 0.000 1.142 36 T CB -0.049 68.830 68.868 0.019 0.000 0.866 36 T HN 0.375 nan 8.240 nan 0.000 0.444 37 E N 0.391 120.620 120.200 0.049 0.000 2.077 37 E HA -0.116 4.216 4.350 -0.029 0.000 0.193 37 E C 2.208 178.825 176.600 0.029 0.000 0.989 37 E CA 0.871 57.290 56.400 0.031 0.000 0.800 37 E CB -0.058 29.660 29.700 0.029 0.000 0.746 37 E HN 0.233 nan 8.360 nan 0.000 0.452 38 V N 1.254 121.205 119.914 0.061 0.000 2.287 38 V HA -0.302 3.801 4.120 -0.029 0.000 0.248 38 V C 2.447 178.516 176.094 -0.042 0.000 1.053 38 V CA 1.951 64.272 62.300 0.037 0.000 1.027 38 V CB -0.812 31.079 31.823 0.113 0.000 0.646 38 V HN 0.452 nan 8.190 nan 0.000 0.447 39 A N 0.024 122.829 122.820 -0.025 0.000 1.898 39 A HA -0.284 4.019 4.320 -0.029 0.000 0.216 39 A C 2.050 179.572 177.584 -0.103 0.000 1.181 39 A CA 2.082 54.035 52.037 -0.140 0.000 0.620 39 A CB -0.744 18.235 19.000 -0.034 0.000 0.819 39 A HN 0.604 nan 8.150 nan 0.000 0.442 40 D N -0.499 119.872 120.400 -0.048 0.000 2.106 40 D HA -0.098 4.524 4.640 -0.029 0.000 0.191 40 D C 1.976 178.250 176.300 -0.044 0.000 0.997 40 D CA 2.148 56.123 54.000 -0.043 0.000 0.834 40 D CB -0.594 40.194 40.800 -0.021 0.000 0.956 40 D HN 0.281 nan 8.370 nan 0.000 0.448 41 G N -1.264 107.513 108.800 -0.038 0.000 2.402 41 G HA2 -0.203 3.739 3.960 -0.029 0.000 0.216 41 G HA3 -0.203 3.739 3.960 -0.029 0.000 0.216 41 G C 1.749 176.619 174.900 -0.051 0.000 1.162 41 G CA 1.379 46.457 45.100 -0.036 0.000 0.777 41 G HN 0.335 nan 8.290 nan 0.000 0.539 42 T N 1.566 116.078 114.554 -0.071 0.000 2.684 42 T HA -0.072 4.261 4.350 -0.029 0.000 0.267 42 T C 2.440 177.097 174.700 -0.071 0.000 1.036 42 T CA 1.101 63.153 62.100 -0.080 0.000 1.148 42 T CB -0.254 68.538 68.868 -0.126 0.000 0.863 42 T HN 0.142 nan 8.240 nan 0.000 0.436 43 L N 0.164 121.336 121.223 -0.085 0.000 2.056 43 L HA -0.034 4.289 4.340 -0.029 0.000 0.207 43 L C 2.914 179.765 176.870 -0.031 0.000 1.078 43 L CA 1.298 56.110 54.840 -0.046 0.000 0.749 43 L CB -0.471 41.503 42.059 -0.141 0.000 0.901 43 L HN 0.121 nan 8.230 nan 0.000 0.433 44 R N -0.097 120.379 120.500 -0.040 0.000 2.115 44 R HA -0.134 4.189 4.340 -0.029 0.000 0.230 44 R C 1.306 177.566 176.300 -0.067 0.000 1.111 44 R CA 1.126 57.204 56.100 -0.037 0.000 0.976 44 R CB -0.186 30.101 30.300 -0.021 0.000 0.870 44 R HN 0.310 nan 8.270 nan 0.000 0.445 45 D N 0.075 120.435 120.400 -0.067 0.000 2.349 45 D HA -0.002 4.620 4.640 -0.029 0.000 0.224 45 D C 1.015 177.257 176.300 -0.097 0.000 1.029 45 D CA 0.645 54.604 54.000 -0.069 0.000 0.879 45 D CB 0.319 41.089 40.800 -0.051 0.000 0.906 45 D HN 0.189 nan 8.370 nan 0.000 0.528 46 L N -1.138 119.997 121.223 -0.147 0.000 2.728 46 L HA 0.268 4.590 4.340 -0.029 0.000 0.238 46 L C 1.323 177.942 176.870 -0.419 0.000 1.143 46 L CA 0.080 54.789 54.840 -0.218 0.000 0.937 46 L CB 0.511 42.476 42.059 -0.157 0.000 1.225 46 L HN 0.096 nan 8.230 nan 0.000 0.507 47 G N -0.868 107.736 108.800 -0.327 0.000 2.176 47 G HA2 -0.209 3.734 3.960 -0.029 0.000 0.232 47 G HA3 -0.209 3.734 3.960 -0.029 0.000 0.232 47 G C 0.195 174.923 174.900 -0.287 0.000 0.986 47 G CA -0.356 44.566 45.100 -0.296 0.000 0.643 47 G HN 0.355 nan 8.290 nan 0.000 0.522 48 H N 0.342 119.383 119.070 -0.049 0.000 2.495 48 H HA 0.604 5.142 4.556 -0.029 0.000 0.350 48 H C -0.688 174.621 175.328 -0.032 0.000 1.202 48 H CA -0.259 55.750 56.048 -0.066 0.000 1.322 48 H CB 1.458 31.142 29.762 -0.129 0.000 1.544 48 H HN 0.209 nan 8.280 nan 0.000 0.565 49 D N 1.281 121.765 120.400 0.140 0.000 2.303 49 D HA 0.297 4.919 4.640 -0.029 0.000 0.236 49 D C -0.804 175.654 176.300 0.263 0.000 1.068 49 D CA -0.582 53.532 54.000 0.190 0.000 0.830 49 D CB 0.971 41.939 40.800 0.280 0.000 1.109 49 D HN 0.313 nan 8.370 nan 0.000 0.496 50 V N 2.788 122.825 119.914 0.205 0.000 2.769 50 V HA 0.757 4.859 4.120 -0.029 0.000 0.312 50 V C -1.063 175.101 176.094 0.117 0.000 1.061 50 V CA -0.745 61.665 62.300 0.182 0.000 0.931 50 V CB 1.885 33.725 31.823 0.029 0.000 1.010 50 V HN 0.504 nan 8.190 nan 0.000 0.433 51 R N 4.849 125.397 120.500 0.081 0.000 2.621 51 R HA 0.701 5.023 4.340 -0.029 0.000 0.292 51 R C -1.425 174.844 176.300 -0.052 0.000 0.969 51 R CA -0.848 55.209 56.100 -0.071 0.000 0.887 51 R CB 2.112 32.267 30.300 -0.242 0.000 1.180 51 R HN 0.650 nan 8.270 nan 0.000 0.450 52 I N 3.542 124.075 120.570 -0.062 0.000 2.433 52 I HA 0.365 4.517 4.170 -0.029 0.000 0.292 52 I C -0.064 176.020 176.117 -0.056 0.000 1.001 52 I CA -0.893 60.371 61.300 -0.061 0.000 1.119 52 I CB 1.662 39.636 38.000 -0.043 0.000 1.289 52 I HN 0.384 nan 8.210 nan 0.000 0.438 53 V N 4.068 123.939 119.914 -0.073 0.000 2.638 53 V HA 0.629 4.731 4.120 -0.029 0.000 0.306 53 V C -0.277 175.774 176.094 -0.072 0.000 1.052 53 V CA -0.999 61.277 62.300 -0.041 0.000 0.885 53 V CB 2.029 33.849 31.823 -0.005 0.000 0.999 53 V HN 0.682 nan 8.190 nan 0.000 0.424 54 R N 3.225 123.719 120.500 -0.011 0.000 2.221 54 R HA 0.625 4.947 4.340 -0.029 0.000 0.327 54 R C 1.283 177.590 176.300 0.011 0.000 1.033 54 R CA 0.129 56.217 56.100 -0.021 0.000 0.887 54 R CB 1.825 32.131 30.300 0.011 0.000 1.057 54 R HN 1.013 nan 8.270 nan 0.000 0.455 55 A N 2.543 125.313 122.820 -0.084 0.000 1.972 55 A HA -0.173 4.129 4.320 -0.029 0.000 0.219 55 A C 1.145 178.798 177.584 0.114 0.000 1.169 55 A CA 1.409 53.419 52.037 -0.044 0.000 0.635 55 A CB -0.158 18.756 19.000 -0.142 0.000 0.810 55 A HN 0.710 nan 8.150 nan 0.000 0.446 56 D N 0.165 120.564 120.400 -0.002 0.000 3.085 56 D HA 0.277 4.899 4.640 -0.029 0.000 0.243 56 D C 0.127 176.462 176.300 0.058 0.000 1.232 56 D CA 0.565 54.548 54.000 -0.029 0.000 0.913 56 D CB -0.374 40.356 40.800 -0.116 0.000 1.108 56 D HN 0.374 nan 8.370 nan 0.000 0.468 57 S N -0.591 115.208 115.700 0.165 0.000 2.651 57 S HA 0.357 4.809 4.470 -0.029 0.000 0.279 57 S C -0.507 174.137 174.600 0.073 0.000 1.148 57 S CA -1.084 57.196 58.200 0.133 0.000 0.837 57 S CB 1.587 64.883 63.200 0.159 0.000 1.138 57 S HN -0.054 nan 8.310 nan 0.000 0.478 58 D N 1.799 122.192 120.400 -0.012 0.000 2.558 58 D HA 0.266 4.889 4.640 -0.029 0.000 0.221 58 D C -0.226 175.991 176.300 -0.138 0.000 1.143 58 D CA -0.413 53.494 54.000 -0.155 0.000 1.010 58 D CB -0.927 39.827 40.800 -0.077 0.000 1.068 58 D HN 0.505 nan 8.370 nan 0.000 0.511 59 Y N -0.480 119.868 120.300 0.080 0.000 2.330 59 Y HA 0.362 4.893 4.550 -0.031 0.000 0.341 59 Y C 0.561 176.488 175.900 0.046 0.000 1.278 59 Y CA -1.043 57.106 58.100 0.082 0.000 1.453 59 Y CB 0.449 38.998 38.460 0.148 0.000 1.342 59 Y HN -0.021 nan 8.280 nan 0.000 0.590 60 D N 1.897 122.434 120.400 0.229 0.000 2.396 60 D HA 0.114 4.736 4.640 -0.029 0.000 0.225 60 D C 1.068 177.477 176.300 0.183 0.000 1.121 60 D CA -0.314 53.767 54.000 0.135 0.000 0.853 60 D CB 1.638 42.490 40.800 0.087 0.000 1.043 60 D HN 0.664 nan 8.370 nan 0.000 0.500 61 V N 3.377 123.394 119.914 0.172 0.000 2.324 61 V HA -0.258 3.844 4.120 -0.029 0.000 0.250 61 V C 1.981 178.111 176.094 0.059 0.000 1.060 61 V CA 1.315 63.685 62.300 0.117 0.000 1.042 61 V CB -0.639 31.238 31.823 0.090 0.000 0.650 61 V HN 0.395 nan 8.190 nan 0.000 0.450 62 K N 1.088 121.522 120.400 0.057 0.000 2.097 62 K HA 0.074 4.376 4.320 -0.029 0.000 0.205 62 K C 2.443 179.076 176.600 0.054 0.000 1.050 62 K CA 1.420 57.734 56.287 0.044 0.000 0.938 62 K CB -0.493 32.027 32.500 0.034 0.000 0.718 62 K HN 0.610 nan 8.250 nan 0.000 0.442 63 A N 1.572 124.431 122.820 0.066 0.000 1.930 63 A HA -0.146 4.157 4.320 -0.029 0.000 0.217 63 A C 1.857 179.501 177.584 0.101 0.000 1.175 63 A CA 1.262 53.340 52.037 0.068 0.000 0.627 63 A CB -0.158 18.881 19.000 0.065 0.000 0.815 63 A HN 0.125 nan 8.150 nan 0.000 0.443 64 E N -0.045 120.225 120.200 0.116 0.000 2.106 64 E HA -0.091 4.241 4.350 -0.029 0.000 0.192 64 E C 2.179 178.903 176.600 0.208 0.000 0.984 64 E CA 1.106 57.605 56.400 0.165 0.000 0.806 64 E CB -0.694 29.010 29.700 0.007 0.000 0.750 64 E HN 0.366 nan 8.360 nan 0.000 0.458 65 V N 1.864 121.837 119.914 0.099 0.000 2.343 65 V HA -0.253 3.849 4.120 -0.029 0.000 0.247 65 V C 2.402 178.604 176.094 0.179 0.000 1.051 65 V CA 1.596 63.952 62.300 0.094 0.000 1.036 65 V CB -0.405 31.441 31.823 0.039 0.000 0.654 65 V HN 0.227 nan 8.190 nan 0.000 0.451 66 Q N -0.234 119.650 119.800 0.140 0.000 2.170 66 Q HA -0.163 4.159 4.340 -0.029 0.000 0.203 66 Q C 2.134 178.260 176.000 0.211 0.000 0.976 66 Q CA 1.212 57.099 55.803 0.139 0.000 0.858 66 Q CB -0.637 28.147 28.738 0.077 0.000 0.907 66 Q HN 0.620 nan 8.270 nan 0.000 0.433 67 N N 0.083 118.923 118.700 0.233 0.000 2.120 67 N HA -0.095 4.627 4.740 -0.029 0.000 0.188 67 N C 1.533 177.259 175.510 0.359 0.000 1.024 67 N CA 0.842 54.046 53.050 0.256 0.000 0.852 67 N CB -0.367 38.250 38.487 0.217 0.000 1.003 67 N HN 0.168 nan 8.380 nan 0.000 0.424 68 F N 1.080 121.141 119.950 0.185 0.000 2.186 68 F HA 0.050 4.558 4.527 -0.031 0.000 0.299 68 F C 2.145 178.044 175.800 0.165 0.000 1.090 68 F CA 0.536 58.636 58.000 0.168 0.000 1.307 68 F CB -0.401 38.679 39.000 0.133 0.000 1.019 68 F HN -0.010 nan 8.300 nan 0.000 0.489 69 L N -2.098 119.324 121.223 0.332 0.000 2.141 69 L HA -0.209 4.113 4.340 -0.029 0.000 0.209 69 L C 2.258 179.265 176.870 0.229 0.000 1.094 69 L CA 1.154 56.133 54.840 0.232 0.000 0.763 69 L CB -0.661 41.492 42.059 0.157 0.000 0.908 69 L HN 0.349 nan 8.230 nan 0.000 0.437 70 W N 1.279 122.616 121.300 0.061 0.000 2.418 70 W HA 0.084 4.725 4.660 -0.030 0.000 0.292 70 W C 1.429 177.960 176.519 0.019 0.000 1.213 70 W CA 0.434 57.794 57.345 0.025 0.000 1.283 70 W CB -0.013 29.452 29.460 0.008 0.000 1.119 70 W HN -0.029 nan 8.180 nan 0.000 0.542 71 A N 1.574 124.435 122.820 0.069 0.000 2.477 71 A HA 0.052 4.354 4.320 -0.029 0.000 0.246 71 A C 0.859 178.338 177.584 -0.175 0.000 1.078 71 A CA 0.593 52.508 52.037 -0.203 0.000 0.770 71 A CB 0.138 19.076 19.000 -0.104 0.000 1.011 71 A HN 0.391 nan 8.150 nan 0.000 0.494 72 D N 0.448 120.698 120.400 -0.250 0.000 2.338 72 D HA 0.157 4.779 4.640 -0.029 0.000 0.208 72 D C -0.145 176.102 176.300 -0.088 0.000 0.997 72 D CA 1.145 55.083 54.000 -0.103 0.000 0.880 72 D CB 0.598 41.323 40.800 -0.125 0.000 0.980 72 D HN 0.263 nan 8.370 nan 0.000 0.509 73 V N 1.256 121.089 119.914 -0.134 0.000 2.760 73 V HA 0.327 4.429 4.120 -0.029 0.000 0.309 73 V C -0.367 175.651 176.094 -0.127 0.000 1.077 73 V CA -0.845 61.416 62.300 -0.064 0.000 0.910 73 V CB 2.950 34.761 31.823 -0.020 0.000 1.008 73 V HN -0.286 nan 8.190 nan 0.000 0.424 74 V N 5.353 125.218 119.914 -0.081 0.000 2.409 74 V HA 0.527 4.629 4.120 -0.029 0.000 0.291 74 V C -0.567 175.435 176.094 -0.153 0.000 1.020 74 V CA -0.512 61.633 62.300 -0.259 0.000 0.848 74 V CB 1.782 33.349 31.823 -0.427 0.000 0.990 74 V HN 0.596 nan 8.190 nan 0.000 0.430 75 I N 3.926 124.356 120.570 -0.234 0.000 2.339 75 I HA 0.357 4.510 4.170 -0.029 0.000 0.290 75 I C -0.733 175.281 176.117 -0.172 0.000 0.994 75 I CA -0.956 60.302 61.300 -0.070 0.000 1.191 75 I CB 1.404 39.402 38.000 -0.003 0.000 1.343 75 I HN 0.693 nan 8.210 nan 0.000 0.458 76 W N 5.941 127.291 121.300 0.084 0.000 2.295 76 W HA 0.473 5.114 4.660 -0.032 0.000 0.333 76 W C 0.679 177.151 176.519 -0.078 0.000 0.990 76 W CA -0.437 56.917 57.345 0.015 0.000 1.453 76 W CB 0.651 30.145 29.460 0.057 0.000 1.263 76 W HN 0.456 nan 8.180 nan 0.000 0.380 80 G N 0.459 109.060 108.800 -0.332 0.000 2.349 80 G HA2 0.482 4.424 3.960 -0.029 0.000 0.281 80 G HA3 0.482 4.424 3.960 -0.029 0.000 0.281 80 G C -1.370 173.332 174.900 -0.330 0.000 1.182 80 G CA -0.198 44.511 45.100 -0.652 0.000 0.899 80 G HN 0.292 nan 8.290 nan 0.000 0.455 81 W N 2.738 123.813 121.300 -0.374 0.000 2.411 81 W HA 0.571 5.223 4.660 -0.013 0.000 0.317 81 W C -0.207 176.246 176.519 -0.110 0.000 1.030 81 W CA -1.437 55.755 57.345 -0.254 0.000 1.239 81 W CB 0.072 29.516 29.460 -0.027 0.000 1.304 81 W HN 0.813 nan 8.180 nan 0.000 0.437 85 A N 0.576 123.503 122.820 0.179 0.000 2.462 85 A HA 0.665 4.967 4.320 -0.029 0.000 0.243 85 A C -2.076 175.543 177.584 0.058 0.000 1.076 85 A CA -0.525 51.577 52.037 0.108 0.000 0.773 85 A CB -0.409 18.743 19.000 0.253 0.000 1.010 85 A HN 0.362 nan 8.150 nan 0.000 0.493 86 P HA -0.041 nan 4.420 nan 0.000 0.269 86 P C 1.097 178.358 177.300 -0.065 0.000 1.215 86 P CA -0.234 62.654 63.100 -0.353 0.000 0.780 86 P CB 0.309 31.244 31.700 -1.274 0.000 0.898 87 W N 2.009 123.397 121.300 0.147 0.000 2.364 87 W HA -0.196 4.442 4.660 -0.036 0.000 0.281 87 W C 0.763 177.337 176.519 0.091 0.000 1.219 87 W CA 1.850 59.277 57.345 0.136 0.000 1.220 87 W CB -2.510 27.061 29.460 0.184 0.000 1.127 87 W HN 0.291 nan 8.180 nan 0.000 0.556 88 T N -0.247 113.874 114.554 -0.721 0.000 2.867 88 T HA -0.124 4.209 4.350 -0.029 0.000 0.268 88 T C 1.959 176.571 174.700 -0.147 0.000 1.057 88 T CA 1.472 63.193 62.100 -0.632 0.000 1.136 88 T CB -0.831 67.521 68.868 -0.860 0.000 0.874 88 T HN 0.075 nan 8.240 nan 0.000 0.466 89 V N 1.403 121.233 119.914 -0.141 0.000 2.407 89 V HA 0.012 4.115 4.120 -0.029 0.000 0.245 89 V C 2.715 178.849 176.094 0.067 0.000 1.041 89 V CA 1.491 63.799 62.300 0.013 0.000 1.040 89 V CB -0.484 31.349 31.823 0.017 0.000 0.671 89 V HN 0.345 nan 8.190 nan 0.000 0.455 90 K N 1.110 121.543 120.400 0.055 0.000 2.148 90 K HA -0.162 4.140 4.320 -0.029 0.000 0.204 90 K C 2.069 178.702 176.600 0.055 0.000 1.050 90 K CA 1.535 57.832 56.287 0.017 0.000 0.942 90 K CB -0.346 32.199 32.500 0.075 0.000 0.724 90 K HN 0.399 nan 8.250 nan 0.000 0.446 91 K N -1.117 119.387 120.400 0.172 0.000 2.103 91 K HA -0.162 4.141 4.320 -0.029 0.000 0.204 91 K C 2.038 178.767 176.600 0.215 0.000 1.052 91 K CA 1.118 57.542 56.287 0.230 0.000 0.945 91 K CB -0.293 32.433 32.500 0.376 0.000 0.722 91 K HN 0.227 nan 8.250 nan 0.000 0.443 92 Y N 1.312 121.645 120.300 0.055 0.000 2.145 92 Y HA -0.204 4.330 4.550 -0.028 0.000 0.286 92 Y C 1.772 177.582 175.900 -0.149 0.000 1.145 92 Y CA 1.710 59.742 58.100 -0.115 0.000 1.148 92 Y CB -0.029 38.325 38.460 -0.178 0.000 0.981 92 Y HN -0.007 nan 8.280 nan 0.000 0.507 93 I N 0.078 120.619 120.570 -0.048 0.000 2.142 93 I HA -0.324 3.829 4.170 -0.029 0.000 0.240 93 I C 1.908 177.809 176.117 -0.360 0.000 1.078 93 I CA 1.684 62.663 61.300 -0.534 0.000 1.343 93 I CB -0.484 37.010 38.000 -0.844 0.000 1.046 93 I HN 0.210 nan 8.210 nan 0.000 0.405 94 D N 0.806 121.099 120.400 -0.179 0.000 2.149 94 D HA -0.182 4.440 4.640 -0.029 0.000 0.198 94 D C 1.762 178.056 176.300 -0.009 0.000 0.990 94 D CA 1.280 55.236 54.000 -0.072 0.000 0.839 94 D CB -0.316 40.475 40.800 -0.015 0.000 0.948 94 D HN 0.317 nan 8.370 nan 0.000 0.460 95 D N -0.437 119.964 120.400 0.003 0.000 2.106 95 D HA -0.050 4.572 4.640 -0.029 0.000 0.203 95 D C 2.346 178.638 176.300 -0.012 0.000 0.977 95 D CA 0.474 54.499 54.000 0.041 0.000 0.844 95 D CB -0.310 40.590 40.800 0.166 0.000 1.002 95 D HN 0.032 nan 8.370 nan 0.000 0.461 96 V N 0.951 120.766 119.914 -0.165 0.000 2.307 96 V HA -0.188 3.914 4.120 -0.029 0.000 0.245 96 V C 2.251 178.385 176.094 0.066 0.000 1.045 96 V CA 1.151 63.342 62.300 -0.182 0.000 1.024 96 V CB -0.509 30.974 31.823 -0.566 0.000 0.651 96 V HN 0.038 nan 8.190 nan 0.000 0.449 97 F N 1.109 120.953 119.950 -0.177 0.000 2.134 97 F HA -0.132 4.378 4.527 -0.027 0.000 0.299 97 F C 2.645 178.523 175.800 0.131 0.000 1.097 97 F CA 1.670 59.633 58.000 -0.061 0.000 1.264 97 F CB -1.638 37.303 39.000 -0.099 0.000 1.001 97 F HN 0.116 nan 8.300 nan 0.000 0.479 98 T N -0.827 113.894 114.554 0.279 0.000 2.708 98 T HA -0.181 4.152 4.350 -0.029 0.000 0.266 98 T C 0.852 175.682 174.700 0.216 0.000 1.037 98 T CA 0.988 63.243 62.100 0.258 0.000 1.146 98 T CB -0.301 68.646 68.868 0.132 0.000 0.865 98 T HN 0.043 nan 8.240 nan 0.000 0.435 99 E N -0.174 120.105 120.200 0.133 0.000 2.392 99 E HA 0.385 4.718 4.350 -0.029 0.000 0.259 99 E C 1.215 177.871 176.600 0.093 0.000 1.108 99 E CA 0.767 57.218 56.400 0.087 0.000 0.916 99 E CB 0.096 29.825 29.700 0.048 0.000 0.989 99 E HN 0.287 nan 8.360 nan 0.000 0.432 100 G N 2.242 111.071 108.800 0.049 0.000 2.217 100 G HA2 -0.304 3.639 3.960 -0.029 0.000 0.246 100 G HA3 -0.304 3.639 3.960 -0.029 0.000 0.246 100 G C 0.044 174.894 174.900 -0.084 0.000 0.990 100 G CA 0.362 45.468 45.100 0.010 0.000 0.627 100 G HN 0.873 nan 8.290 nan 0.000 0.522 101 H N 1.112 120.053 119.070 -0.215 0.000 3.046 101 H HA 0.398 4.937 4.556 -0.029 0.000 0.303 101 H C 1.407 176.524 175.328 -0.352 0.000 1.002 101 H CA 1.623 57.274 56.048 -0.662 0.000 1.460 101 H CB 0.185 29.695 29.762 -0.419 0.000 1.493 101 H HN 1.377 nan 8.280 nan 0.000 0.559 102 G N 3.564 111.904 108.800 -0.768 0.000 2.253 102 G HA2 -0.326 3.616 3.960 -0.029 0.000 0.209 102 G HA3 -0.326 3.616 3.960 -0.029 0.000 0.209 102 G C 0.945 175.791 174.900 -0.091 0.000 0.997 102 G CA 0.693 45.561 45.100 -0.386 0.000 0.640 102 G HN 0.783 nan 8.290 nan 0.000 0.496 103 T N -1.837 112.678 114.554 -0.066 0.000 3.174 103 T HA 0.409 4.741 4.350 -0.029 0.000 0.252 103 T C 2.256 177.074 174.700 0.197 0.000 0.984 103 T CA 0.762 62.915 62.100 0.087 0.000 1.113 103 T CB -0.209 68.645 68.868 -0.024 0.000 1.088 103 T HN 0.230 nan 8.240 nan 0.000 0.442 104 L N 0.228 121.489 121.223 0.064 0.000 2.307 104 L HA 0.372 4.695 4.340 -0.029 0.000 0.211 104 L C 0.594 177.551 176.870 0.146 0.000 1.099 104 L CA 0.243 55.143 54.840 0.100 0.000 0.816 104 L CB -0.129 41.942 42.059 0.020 0.000 0.952 104 L HN 0.538 nan 8.230 nan 0.000 0.455 105 Y N -4.346 115.929 120.300 -0.043 0.000 2.592 105 Y HA 0.668 5.200 4.550 -0.029 0.000 0.334 105 Y C 0.164 175.974 175.900 -0.151 0.000 1.136 105 Y CA -0.788 57.265 58.100 -0.079 0.000 1.042 105 Y CB 1.195 39.664 38.460 0.015 0.000 1.325 105 Y HN -0.219 nan 8.280 nan 0.000 0.457 106 A N 1.796 124.530 122.820 -0.144 0.000 1.973 106 A HA 0.565 4.868 4.320 -0.029 0.000 0.210 106 A C 0.687 178.232 177.584 -0.065 0.000 1.200 106 A CA 1.223 53.099 52.037 -0.268 0.000 0.707 106 A CB -0.571 18.333 19.000 -0.160 0.000 0.862 106 A HN 1.542 nan 8.150 nan 0.000 0.461 107 S N -1.327 114.514 115.700 0.235 0.000 2.647 107 S HA 0.196 4.649 4.470 -0.029 0.000 0.276 107 S C -0.572 174.146 174.600 0.196 0.000 1.184 107 S CA 0.280 58.707 58.200 0.378 0.000 1.025 107 S CB -0.245 63.081 63.200 0.210 0.000 1.238 107 S HN 0.245 nan 8.310 nan 0.000 0.472 108 D N 0.027 120.535 120.400 0.180 0.000 2.363 108 D HA 0.393 5.016 4.640 -0.029 0.000 0.226 108 D C 1.492 177.638 176.300 -0.256 0.000 1.020 108 D CA 1.360 55.293 54.000 -0.113 0.000 0.892 108 D CB -0.299 40.648 40.800 0.244 0.000 0.900 108 D HN 1.602 nan 8.370 nan 0.000 0.531 109 G N 0.312 109.036 108.800 -0.127 0.000 2.490 109 G HA2 -0.299 3.643 3.960 -0.029 0.000 0.214 109 G HA3 -0.299 3.643 3.960 -0.029 0.000 0.214 109 G C 0.327 175.213 174.900 -0.024 0.000 1.151 109 G CA -0.221 44.813 45.100 -0.109 0.000 0.684 109 G HN 0.435 nan 8.290 nan 0.000 0.518 110 R N 2.285 122.800 120.500 0.025 0.000 2.538 110 R HA 0.453 4.775 4.340 -0.029 0.000 0.282 110 R C 0.624 176.951 176.300 0.044 0.000 1.009 110 R CA 1.262 57.392 56.100 0.049 0.000 1.063 110 R CB 0.263 30.616 30.300 0.090 0.000 0.945 110 R HN 0.636 nan 8.270 nan 0.000 0.414 119 Y N 1.899 122.216 120.300 0.028 0.000 2.811 119 Y HA 0.239 4.771 4.550 -0.030 0.000 0.334 119 Y C 1.418 177.336 175.900 0.030 0.000 1.247 119 Y CA 2.382 60.515 58.100 0.055 0.000 1.526 119 Y CB 0.511 39.031 38.460 0.099 0.000 1.284 119 Y HN 0.866 nan 8.280 nan 0.000 0.586 120 G N 2.761 111.172 108.800 -0.648 0.000 2.144 120 G HA2 -0.264 3.679 3.960 -0.029 0.000 0.218 120 G HA3 -0.264 3.679 3.960 -0.029 0.000 0.218 120 G C 0.373 174.985 174.900 -0.481 0.000 0.988 120 G CA 0.408 45.129 45.100 -0.631 0.000 0.659 120 G HN 1.423 nan 8.290 nan 0.000 0.522 121 S N -0.784 114.680 115.700 -0.392 0.000 2.651 121 S HA 0.552 5.005 4.470 -0.029 0.000 0.246 121 S C 1.401 175.843 174.600 -0.265 0.000 1.039 121 S CA 0.792 58.839 58.200 -0.256 0.000 1.013 121 S CB 0.950 64.070 63.200 -0.134 0.000 0.861 121 S HN 1.397 nan 8.310 nan 0.000 0.485 122 G N 0.582 109.137 108.800 -0.408 0.000 3.393 122 G HA2 0.517 4.459 3.960 -0.029 0.000 0.255 122 G HA3 0.517 4.459 3.960 -0.029 0.000 0.255 122 G C 0.600 175.370 174.900 -0.216 0.000 1.097 122 G CA -0.118 44.818 45.100 -0.274 0.000 0.780 122 G HN 0.647 nan 8.290 nan 0.000 0.540 123 G N -0.318 108.334 108.800 -0.248 0.000 2.594 123 G HA2 0.388 4.331 3.960 -0.029 0.000 0.243 123 G HA3 0.388 4.331 3.960 -0.029 0.000 0.243 123 G C 0.544 175.395 174.900 -0.082 0.000 1.229 123 G CA -0.431 44.600 45.100 -0.116 0.000 0.843 123 G HN 0.216 nan 8.290 nan 0.000 0.578 124 L N 0.477 121.677 121.223 -0.037 0.000 2.858 124 L HA 0.155 4.478 4.340 -0.029 0.000 0.251 124 L C 1.087 177.976 176.870 0.031 0.000 1.149 124 L CA -0.016 54.772 54.840 -0.087 0.000 0.955 124 L CB 0.791 42.729 42.059 -0.203 0.000 1.289 124 L HN 0.448 nan 8.230 nan 0.000 0.542 125 V N -3.196 116.761 119.914 0.071 0.000 2.843 125 V HA 0.312 4.414 4.120 -0.029 0.000 0.366 125 V C 0.128 176.250 176.094 0.046 0.000 1.283 125 V CA -0.679 61.696 62.300 0.126 0.000 1.303 125 V CB -0.384 31.533 31.823 0.156 0.000 1.418 125 V HN 0.160 nan 8.190 nan 0.000 0.598 126 Q N 1.482 121.296 119.800 0.023 0.000 2.361 126 Q HA 0.539 4.861 4.340 -0.029 0.000 0.276 126 Q C 1.411 177.347 176.000 -0.106 0.000 1.022 126 Q CA 1.723 57.512 55.803 -0.023 0.000 0.898 126 Q CB 0.757 29.490 28.738 -0.008 0.000 1.246 126 Q HN 0.933 nan 8.270 nan 0.000 0.410 127 G N 1.190 109.865 108.800 -0.209 0.000 2.284 127 G HA2 -0.233 3.709 3.960 -0.029 0.000 0.216 127 G HA3 -0.233 3.709 3.960 -0.029 0.000 0.216 127 G C -0.113 174.363 174.900 -0.707 0.000 1.009 127 G CA -0.245 44.589 45.100 -0.444 0.000 0.625 127 G HN 0.434 nan 8.290 nan 0.000 0.501 128 K N 0.932 120.979 120.400 -0.588 0.000 2.154 128 K HA 0.621 4.923 4.320 -0.029 0.000 0.264 128 K C 0.072 176.642 176.600 -0.050 0.000 1.008 128 K CA -0.020 56.092 56.287 -0.292 0.000 0.937 128 K CB 0.941 33.381 32.500 -0.100 0.000 1.002 128 K HN 0.245 nan 8.250 nan 0.000 0.469 129 K N 1.043 121.458 120.400 0.025 0.000 2.400 129 K HA 0.406 4.709 4.320 -0.029 0.000 0.246 129 K C -1.132 175.607 176.600 0.231 0.000 0.995 129 K CA -0.893 55.460 56.287 0.110 0.000 0.840 129 K CB 1.624 34.134 32.500 0.016 0.000 1.293 129 K HN 0.551 nan 8.250 nan 0.000 0.445 133 S N 3.274 118.951 115.700 -0.038 0.000 2.707 133 S HA 0.816 5.268 4.470 -0.029 0.000 0.312 133 S C -0.925 173.566 174.600 -0.182 0.000 1.116 133 S CA -0.390 57.767 58.200 -0.073 0.000 1.078 133 S CB 0.521 63.675 63.200 -0.077 0.000 0.997 133 S HN 0.477 nan 8.310 nan 0.000 0.477 134 L N 3.427 124.490 121.223 -0.267 0.000 2.319 134 L HA 0.775 5.098 4.340 -0.029 0.000 0.267 134 L C -0.065 176.697 176.870 -0.180 0.000 1.011 134 L CA -0.963 53.750 54.840 -0.212 0.000 0.818 134 L CB 2.366 44.285 42.059 -0.235 0.000 1.316 134 L HN 0.662 nan 8.230 nan 0.000 0.432 135 T N -2.983 111.559 114.554 -0.021 0.000 2.937 135 T HA 0.586 4.919 4.350 -0.029 0.000 0.297 135 T C -1.411 173.382 174.700 0.155 0.000 0.991 135 T CA -0.524 61.550 62.100 -0.043 0.000 0.990 135 T CB 0.798 69.602 68.868 -0.107 0.000 0.991 135 T HN 0.417 nan 8.240 nan 0.000 0.440 136 W N 1.840 123.079 121.300 -0.102 0.000 2.902 136 W HA 0.560 5.211 4.660 -0.016 0.000 0.346 136 W C 1.394 177.921 176.519 0.013 0.000 1.139 136 W CA -1.197 56.159 57.345 0.019 0.000 1.139 136 W CB 2.060 31.603 29.460 0.138 0.000 1.439 136 W HN 0.800 nan 8.180 nan 0.000 0.558 137 N N 0.751 119.596 118.700 0.241 0.000 2.290 137 N HA 0.028 4.750 4.740 -0.029 0.000 0.179 137 N C 0.513 176.148 175.510 0.208 0.000 1.016 137 N CA 0.436 53.566 53.050 0.134 0.000 0.871 137 N CB 0.094 38.585 38.487 0.006 0.000 0.987 137 N HN 0.364 nan 8.380 nan 0.000 0.431 138 A N 2.419 125.466 122.820 0.378 0.000 2.498 138 A HA 0.270 4.573 4.320 -0.029 0.000 0.239 138 A C -2.090 175.670 177.584 0.293 0.000 1.068 138 A CA -1.069 51.167 52.037 0.332 0.000 0.766 138 A CB 0.088 19.368 19.000 0.466 0.000 1.003 138 A HN 0.339 nan 8.150 nan 0.000 0.497 142 A N 0.798 123.687 122.820 0.115 0.000 2.070 142 A HA 0.070 4.373 4.320 -0.029 0.000 0.220 142 A C 1.551 179.212 177.584 0.129 0.000 1.159 142 A CA 1.268 53.329 52.037 0.040 0.000 0.656 142 A CB -0.731 18.234 19.000 -0.058 0.000 0.800 142 A HN 0.266 nan 8.150 nan 0.000 0.453 143 F N -0.233 119.861 119.950 0.239 0.000 2.374 143 F HA -0.001 4.506 4.527 -0.035 0.000 0.291 143 F C 2.774 178.638 175.800 0.105 0.000 1.084 143 F CA 1.567 59.672 58.000 0.174 0.000 1.413 143 F CB -0.250 38.712 39.000 -0.063 0.000 1.099 143 F HN 0.301 nan 8.300 nan 0.000 0.534 144 T N -3.495 111.212 114.554 0.255 0.000 3.031 144 T HA 0.048 4.380 4.350 -0.029 0.000 0.254 144 T C 0.778 175.541 174.700 0.105 0.000 1.060 144 T CA 0.187 62.376 62.100 0.148 0.000 1.135 144 T CB -0.230 68.700 68.868 0.103 0.000 0.896 144 T HN -0.162 nan 8.240 nan 0.000 0.472 145 E N 2.233 122.489 120.200 0.093 0.000 2.265 145 E HA 0.112 4.444 4.350 -0.029 0.000 0.272 145 E C 0.929 177.549 176.600 0.034 0.000 1.067 145 E CA -0.076 56.355 56.400 0.051 0.000 0.900 145 E CB 1.381 31.101 29.700 0.033 0.000 1.017 145 E HN 0.471 nan 8.360 nan 0.000 0.431 146 K N 3.446 123.858 120.400 0.021 0.000 2.113 146 K HA -0.191 4.111 4.320 -0.029 0.000 0.208 146 K C 0.837 177.384 176.600 -0.089 0.000 1.047 146 K CA 1.775 58.062 56.287 -0.000 0.000 0.928 146 K CB 0.223 32.726 32.500 0.005 0.000 0.716 146 K HN 0.456 nan 8.250 nan 0.000 0.446 147 D N -0.246 120.105 120.400 -0.081 0.000 2.349 147 D HA -0.083 4.539 4.640 -0.029 0.000 0.224 147 D C 0.455 176.669 176.300 -0.143 0.000 1.029 147 D CA 0.345 54.270 54.000 -0.125 0.000 0.879 147 D CB 0.160 40.920 40.800 -0.067 0.000 0.906 147 D HN 0.340 nan 8.370 nan 0.000 0.528 148 Q N -0.817 118.921 119.800 -0.103 0.000 2.239 148 Q HA 0.256 4.578 4.340 -0.029 0.000 0.193 148 Q C 0.704 176.679 176.000 -0.042 0.000 1.004 148 Q CA -0.956 54.813 55.803 -0.056 0.000 1.040 148 Q CB 1.080 29.813 28.738 -0.007 0.000 1.149 148 Q HN -0.036 nan 8.270 nan 0.000 0.535 149 F N 0.180 119.991 119.950 -0.232 0.000 2.063 149 F HA -0.300 4.213 4.527 -0.023 0.000 0.298 149 F C 1.257 176.917 175.800 -0.232 0.000 1.105 149 F CA 1.531 59.325 58.000 -0.344 0.000 1.215 149 F CB 0.102 38.688 39.000 -0.690 0.000 0.972 149 F HN 0.427 nan 8.300 nan 0.000 0.483 150 F N -0.701 119.305 119.950 0.093 0.000 2.692 150 F HA 0.137 4.643 4.527 -0.035 0.000 0.303 150 F C 0.468 176.370 175.800 0.171 0.000 1.114 150 F CA 0.156 58.169 58.000 0.021 0.000 1.361 150 F CB -1.342 37.618 39.000 -0.066 0.000 1.063 150 F HN 0.024 nan 8.300 nan 0.000 0.550 151 H N -0.560 118.541 119.070 0.051 0.000 2.741 151 H HA -0.141 4.396 4.556 -0.030 0.000 0.305 151 H C 1.745 177.118 175.328 0.075 0.000 1.169 151 H CA 0.145 56.219 56.048 0.043 0.000 1.144 151 H CB -1.639 28.131 29.762 0.012 0.000 1.397 151 H HN 0.462 nan 8.280 nan 0.000 0.409 152 G N -1.066 107.851 108.800 0.195 0.000 2.187 152 G HA2 -0.348 3.594 3.960 -0.029 0.000 0.261 152 G HA3 -0.348 3.594 3.960 -0.029 0.000 0.261 152 G C 1.245 176.233 174.900 0.146 0.000 1.000 152 G CA 1.120 46.313 45.100 0.155 0.000 0.718 152 G HN 1.216 nan 8.290 nan 0.000 0.519 153 V N -2.170 117.845 119.914 0.169 0.000 3.141 153 V HA 0.489 4.591 4.120 -0.029 0.000 0.265 153 V C 1.705 177.859 176.094 0.101 0.000 1.126 153 V CA 1.065 63.436 62.300 0.117 0.000 1.141 153 V CB -0.827 31.058 31.823 0.103 0.000 0.743 153 V HN 2.376 nan 8.190 nan 0.000 0.492 154 G N -0.566 108.321 108.800 0.145 0.000 2.781 154 G HA2 -0.144 3.798 3.960 -0.029 0.000 0.683 154 G HA3 -0.144 3.798 3.960 -0.029 0.000 0.683 154 G C 0.023 174.948 174.900 0.042 0.000 1.390 154 G CA -0.384 44.773 45.100 0.095 0.000 0.850 154 G HN 0.615 nan 8.290 nan 0.000 0.557 155 V N 0.372 120.144 119.914 -0.236 0.000 2.287 155 V HA -0.157 3.946 4.120 -0.029 0.000 0.248 155 V C 2.584 178.639 176.094 -0.066 0.000 1.053 155 V CA 2.792 64.790 62.300 -0.502 0.000 1.027 155 V CB -0.566 30.788 31.823 -0.782 0.000 0.646 155 V HN 0.767 nan 8.190 nan 0.000 0.447 156 D N 0.461 120.855 120.400 -0.009 0.000 2.218 156 D HA -0.102 4.520 4.640 -0.029 0.000 0.204 156 D C 2.164 178.558 176.300 0.156 0.000 0.976 156 D CA 1.542 55.630 54.000 0.146 0.000 0.853 156 D CB -0.334 40.461 40.800 -0.009 0.000 0.939 156 D HN 0.513 nan 8.370 nan 0.000 0.481 157 G N 0.763 109.610 108.800 0.078 0.000 2.402 157 G HA2 -0.181 3.762 3.960 -0.029 0.000 0.216 157 G HA3 -0.181 3.762 3.960 -0.029 0.000 0.216 157 G C 1.843 176.786 174.900 0.072 0.000 1.162 157 G CA 0.354 45.498 45.100 0.074 0.000 0.777 157 G HN 0.223 nan 8.290 nan 0.000 0.539 158 V N -0.489 119.440 119.914 0.024 0.000 2.594 158 V HA -0.094 4.009 4.120 -0.029 0.000 0.253 158 V C 1.807 177.828 176.094 -0.122 0.000 1.069 158 V CA 1.119 63.357 62.300 -0.103 0.000 1.082 158 V CB -0.528 31.109 31.823 -0.310 0.000 0.680 158 V HN 0.472 nan 8.190 nan 0.000 0.469 159 Y N -1.180 119.179 120.300 0.097 0.000 2.524 159 Y HA 0.249 4.779 4.550 -0.034 0.000 0.266 159 Y C 1.770 177.855 175.900 0.309 0.000 1.180 159 Y CA -0.263 57.937 58.100 0.166 0.000 1.244 159 Y CB 0.301 38.792 38.460 0.052 0.000 1.125 159 Y HN 0.076 nan 8.280 nan 0.000 0.524 160 L N 2.685 124.105 121.223 0.327 0.000 1.997 160 L HA -0.181 4.142 4.340 -0.029 0.000 0.216 160 L C -0.648 176.380 176.870 0.264 0.000 1.074 160 L CA 2.358 57.369 54.840 0.285 0.000 0.763 160 L CB -1.506 40.645 42.059 0.153 0.000 0.890 160 L HN 0.130 nan 8.230 nan 0.000 0.434 161 P HA -0.237 nan 4.420 nan 0.000 0.218 161 P C 1.840 179.210 177.300 0.117 0.000 1.149 161 P CA 1.470 64.644 63.100 0.123 0.000 0.817 161 P CB -0.357 31.385 31.700 0.070 0.000 0.785 162 F N 0.389 120.365 119.950 0.044 0.000 2.163 162 F HA -0.127 4.384 4.527 -0.027 0.000 0.297 162 F C 2.517 178.276 175.800 -0.068 0.000 1.094 162 F CA 1.577 59.542 58.000 -0.057 0.000 1.290 162 F CB -0.909 38.094 39.000 0.005 0.000 1.017 162 F HN -0.078 nan 8.300 nan 0.000 0.483 163 H N -0.191 119.102 119.070 0.372 0.000 2.352 163 H HA -0.133 4.406 4.556 -0.029 0.000 0.299 163 H C 2.099 177.510 175.328 0.139 0.000 1.097 163 H CA 1.809 58.060 56.048 0.339 0.000 1.311 163 H CB 0.010 30.001 29.762 0.380 0.000 1.377 163 H HN -0.041 nan 8.280 nan 0.000 0.504 164 K N 0.378 120.932 120.400 0.256 0.000 2.148 164 K HA 0.013 4.315 4.320 -0.029 0.000 0.204 164 K C 2.276 178.932 176.600 0.092 0.000 1.050 164 K CA 0.865 57.255 56.287 0.172 0.000 0.942 164 K CB -0.341 32.261 32.500 0.170 0.000 0.724 164 K HN 0.310 nan 8.250 nan 0.000 0.446 165 A N 1.751 124.557 122.820 -0.024 0.000 1.902 165 A HA -0.207 4.096 4.320 -0.029 0.000 0.217 165 A C 1.949 179.607 177.584 0.122 0.000 1.181 165 A CA 1.926 53.932 52.037 -0.051 0.000 0.623 165 A CB -0.646 18.168 19.000 -0.310 0.000 0.818 165 A HN 0.364 nan 8.150 nan 0.000 0.443 166 N N -0.311 118.368 118.700 -0.036 0.000 2.142 166 N HA -0.125 4.597 4.740 -0.029 0.000 0.186 166 N C 1.913 177.394 175.510 -0.047 0.000 1.023 166 N CA 1.506 54.499 53.050 -0.095 0.000 0.852 166 N CB -0.247 37.752 38.487 -0.814 0.000 0.998 166 N HN 0.630 nan 8.380 nan 0.000 0.424 167 Q N -0.657 119.158 119.800 0.025 0.000 2.224 167 Q HA -0.068 4.254 4.340 -0.029 0.000 0.203 167 Q C 1.383 177.435 176.000 0.086 0.000 0.970 167 Q CA 0.662 56.538 55.803 0.122 0.000 0.865 167 Q CB -0.140 28.708 28.738 0.183 0.000 0.922 167 Q HN 0.402 nan 8.270 nan 0.000 0.445 168 F N 0.708 120.612 119.950 -0.077 0.000 2.250 168 F HA -0.206 4.304 4.527 -0.029 0.000 0.301 168 F C 1.248 176.956 175.800 -0.154 0.000 1.077 168 F CA 0.876 58.779 58.000 -0.161 0.000 1.348 168 F CB 0.256 39.123 39.000 -0.223 0.000 1.040 168 F HN 0.037 nan 8.300 nan 0.000 0.509 169 L N -0.082 121.161 121.223 0.033 0.000 2.492 169 L HA 0.306 4.628 4.340 -0.029 0.000 0.223 169 L C 1.210 178.069 176.870 -0.018 0.000 1.132 169 L CA 0.840 55.673 54.840 -0.012 0.000 0.850 169 L CB -1.065 40.939 42.059 -0.091 0.000 0.966 169 L HN 0.283 nan 8.230 nan 0.000 0.454 173 P HA 0.341 nan 4.420 nan 0.000 0.281 173 P C -0.743 176.392 177.300 -0.276 0.000 1.249 173 P CA -0.397 62.379 63.100 -0.541 0.000 0.810 173 P CB 1.087 32.643 31.700 -0.240 0.000 1.008 174 L N 2.450 123.510 121.223 -0.272 0.000 2.303 174 L HA 0.507 4.829 4.340 -0.029 0.000 0.266 174 L C -2.121 174.708 176.870 -0.070 0.000 1.011 174 L CA -2.648 52.098 54.840 -0.156 0.000 0.818 174 L CB 1.413 43.381 42.059 -0.151 0.000 1.326 174 L HN 0.208 nan 8.230 nan 0.000 0.435 175 P HA 0.003 nan 4.420 nan 0.000 0.261 175 P C -0.718 176.712 177.300 0.216 0.000 1.173 175 P CA 0.203 63.338 63.100 0.059 0.000 0.760 175 P CB 0.280 31.984 31.700 0.007 0.000 0.783 176 T N 3.580 118.225 114.554 0.152 0.000 2.913 176 T HA 0.318 4.651 4.350 -0.029 0.000 0.297 176 T C -0.335 174.387 174.700 0.036 0.000 1.029 176 T CA 0.236 62.386 62.100 0.084 0.000 1.104 176 T CB -0.009 68.841 68.868 -0.029 0.000 0.964 176 T HN 0.210 nan 8.240 nan 0.000 0.532 177 F N 3.688 123.472 119.950 -0.277 0.000 2.520 177 F HA 0.774 5.283 4.527 -0.030 0.000 0.322 177 F C -0.897 174.670 175.800 -0.389 0.000 1.103 177 F CA -1.141 56.553 58.000 -0.509 0.000 0.926 177 F CB 0.896 39.431 39.000 -0.776 0.000 1.154 177 F HN 0.494 nan 8.300 nan 0.000 0.453 178 I N 4.939 124.640 120.570 -1.447 0.000 2.692 178 I HA 0.720 4.872 4.170 -0.029 0.000 0.293 178 I C -1.668 173.774 176.117 -1.125 0.000 1.200 178 I CA -0.680 59.971 61.300 -1.081 0.000 1.036 178 I CB 1.850 39.421 38.000 -0.715 0.000 1.258 178 I HN 0.803 nan 8.210 nan 0.000 0.421 179 A N 5.534 127.871 122.820 -0.804 0.000 2.288 179 A HA 0.698 5.000 4.320 -0.029 0.000 0.320 179 A C -1.075 176.260 177.584 -0.417 0.000 1.217 179 A CA -0.530 51.087 52.037 -0.701 0.000 0.840 179 A CB 0.560 18.939 19.000 -1.035 0.000 1.179 179 A HN 0.831 nan 8.150 nan 0.000 0.504 180 N N 0.514 119.078 118.700 -0.227 0.000 2.432 180 N HA 0.505 5.227 4.740 -0.029 0.000 0.292 180 N C -1.076 174.478 175.510 0.073 0.000 1.193 180 N CA -0.545 52.495 53.050 -0.017 0.000 0.878 180 N CB 0.923 39.430 38.487 0.032 0.000 1.252 180 N HN 0.641 nan 8.380 nan 0.000 0.520 181 D N -0.893 119.584 120.400 0.128 0.000 2.701 181 D HA -0.156 4.467 4.640 -0.029 0.000 0.235 181 D C 1.028 177.422 176.300 0.156 0.000 1.155 181 D CA 0.581 54.661 54.000 0.133 0.000 0.649 181 D CB -1.144 39.733 40.800 0.129 0.000 1.050 181 D HN 0.343 nan 8.370 nan 0.000 0.425 182 V N -3.168 116.815 119.914 0.115 0.000 2.913 182 V HA -0.143 3.960 4.120 -0.029 0.000 0.260 182 V C 1.756 177.932 176.094 0.137 0.000 1.098 182 V CA 1.366 63.752 62.300 0.143 0.000 1.121 182 V CB -0.347 31.480 31.823 0.007 0.000 0.714 182 V HN 0.505 nan 8.190 nan 0.000 0.487 183 I N -1.139 119.484 120.570 0.089 0.000 3.172 183 I HA 0.196 4.348 4.170 -0.029 0.000 0.278 183 I C 1.642 177.792 176.117 0.055 0.000 1.174 183 I CA 0.228 61.563 61.300 0.059 0.000 1.445 183 I CB 0.206 38.220 38.000 0.023 0.000 1.175 183 I HN 0.166 nan 8.210 nan 0.000 0.447 187 D N 0.961 121.214 120.400 -0.245 0.000 3.443 187 D HA 0.092 4.715 4.640 -0.029 0.000 0.243 187 D C 0.865 176.749 176.300 -0.692 0.000 1.446 187 D CA -0.170 53.569 54.000 -0.436 0.000 0.880 187 D CB 0.496 41.034 40.800 -0.435 0.000 1.470 187 D HN -0.033 nan 8.370 nan 0.000 0.658 188 V N 1.791 121.549 119.914 -0.261 0.000 2.317 188 V HA -0.163 3.939 4.120 -0.029 0.000 0.251 188 V C -0.741 175.310 176.094 -0.073 0.000 1.065 188 V CA 1.884 64.152 62.300 -0.053 0.000 1.049 188 V CB -1.128 30.733 31.823 0.063 0.000 0.651 188 V HN 0.398 nan 8.190 nan 0.000 0.450 189 P HA -0.172 nan 4.420 nan 0.000 0.215 189 P C 1.812 179.082 177.300 -0.050 0.000 1.153 189 P CA 1.533 64.603 63.100 -0.049 0.000 0.853 189 P CB -0.077 31.593 31.700 -0.051 0.000 0.788 190 R N -0.920 119.489 120.500 -0.151 0.000 2.070 190 R HA -0.163 4.160 4.340 -0.029 0.000 0.232 190 R C 2.367 178.714 176.300 0.078 0.000 1.138 190 R CA 1.691 57.739 56.100 -0.087 0.000 0.936 190 R CB -1.075 29.113 30.300 -0.187 0.000 0.839 190 R HN 0.197 nan 8.270 nan 0.000 0.429 191 Y N 0.245 120.626 120.300 0.135 0.000 2.069 191 Y HA -0.294 4.234 4.550 -0.037 0.000 0.278 191 Y C 2.711 178.727 175.900 0.193 0.000 1.175 191 Y CA 1.357 59.586 58.100 0.215 0.000 1.134 191 Y CB -0.682 37.881 38.460 0.172 0.000 0.965 191 Y HN 0.208 nan 8.280 nan 0.000 0.498 192 T N -0.440 114.280 114.554 0.277 0.000 2.684 192 T HA -0.259 4.073 4.350 -0.029 0.000 0.267 192 T C 1.654 176.430 174.700 0.126 0.000 1.036 192 T CA 1.846 64.058 62.100 0.187 0.000 1.148 192 T CB -0.323 68.618 68.868 0.121 0.000 0.863 192 T HN 0.299 nan 8.240 nan 0.000 0.436 193 E N 1.086 121.346 120.200 0.101 0.000 2.072 193 E HA -0.102 4.231 4.350 -0.029 0.000 0.191 193 E C 2.154 178.803 176.600 0.081 0.000 0.985 193 E CA 1.311 57.752 56.400 0.068 0.000 0.801 193 E CB -0.142 29.590 29.700 0.053 0.000 0.750 193 E HN 0.541 nan 8.360 nan 0.000 0.452 194 E N -0.631 119.656 120.200 0.146 0.000 2.085 194 E HA -0.224 4.108 4.350 -0.029 0.000 0.194 194 E C 1.977 178.609 176.600 0.054 0.000 0.994 194 E CA 1.254 57.768 56.400 0.190 0.000 0.801 194 E CB -0.372 29.553 29.700 0.374 0.000 0.743 194 E HN 0.465 nan 8.360 nan 0.000 0.453 195 Y N 1.443 121.523 120.300 -0.368 0.000 2.181 195 Y HA -0.238 4.297 4.550 -0.024 0.000 0.288 195 Y C 2.451 178.162 175.900 -0.316 0.000 1.146 195 Y CA 1.171 58.746 58.100 -0.874 0.000 1.164 195 Y CB 0.156 38.139 38.460 -0.794 0.000 0.982 195 Y HN -0.078 nan 8.280 nan 0.000 0.515 196 R N 0.162 120.566 120.500 -0.159 0.000 2.083 196 R HA -0.169 4.153 4.340 -0.029 0.000 0.237 196 R C 2.120 178.362 176.300 -0.097 0.000 1.137 196 R CA 1.543 57.543 56.100 -0.166 0.000 0.951 196 R CB -0.174 30.083 30.300 -0.072 0.000 0.851 196 R HN 0.189 nan 8.270 nan 0.000 0.434 197 K N -0.229 120.155 120.400 -0.027 0.000 2.217 197 K HA -0.122 4.180 4.320 -0.029 0.000 0.202 197 K C 1.904 178.512 176.600 0.014 0.000 1.051 197 K CA 0.986 57.275 56.287 0.002 0.000 0.952 197 K CB -0.414 32.107 32.500 0.035 0.000 0.736 197 K HN 0.419 nan 8.250 nan 0.000 0.453 198 H N 1.114 120.139 119.070 -0.075 0.000 2.326 198 H HA 0.004 4.544 4.556 -0.026 0.000 0.301 198 H C 2.000 177.283 175.328 -0.075 0.000 1.081 198 H CA 1.257 57.279 56.048 -0.043 0.000 1.334 198 H CB 0.146 29.896 29.762 -0.021 0.000 1.385 198 H HN 0.047 nan 8.280 nan 0.000 0.504 199 L N 0.031 121.240 121.223 -0.023 0.000 2.027 199 L HA -0.147 4.176 4.340 -0.029 0.000 0.206 199 L C 2.941 179.852 176.870 0.068 0.000 1.074 199 L CA 0.819 55.690 54.840 0.051 0.000 0.745 199 L CB -0.420 41.574 42.059 -0.108 0.000 0.898 199 L HN 0.084 nan 8.230 nan 0.000 0.433 200 V N -0.415 119.496 119.914 -0.005 0.000 2.332 200 V HA -0.259 3.843 4.120 -0.029 0.000 0.248 200 V C 2.616 178.690 176.094 -0.034 0.000 1.055 200 V CA 1.615 63.917 62.300 0.002 0.000 1.038 200 V CB -0.467 31.345 31.823 -0.019 0.000 0.651 200 V HN 0.422 nan 8.190 nan 0.000 0.450 201 E N -0.094 120.053 120.200 -0.089 0.000 2.051 201 E HA -0.173 4.160 4.350 -0.029 0.000 0.192 201 E C 2.200 178.680 176.600 -0.200 0.000 0.991 201 E CA 1.363 57.684 56.400 -0.132 0.000 0.799 201 E CB -0.136 29.468 29.700 -0.160 0.000 0.748 201 E HN 0.436 nan 8.360 nan 0.000 0.449 202 I N -0.471 119.903 120.570 -0.326 0.000 2.277 202 I HA -0.150 4.002 4.170 -0.029 0.000 0.243 202 I C 1.805 177.583 176.117 -0.564 0.000 1.094 202 I CA 1.002 61.974 61.300 -0.547 0.000 1.393 202 I CB -0.950 36.511 38.000 -0.897 0.000 1.078 202 I HN -0.006 nan 8.210 nan 0.000 0.417 203 F N 0.833 120.748 119.950 -0.058 0.000 2.695 203 F HA 0.371 4.880 4.527 -0.030 0.000 0.303 203 F C 1.699 177.558 175.800 0.098 0.000 1.091 203 F CA -0.482 57.532 58.000 0.023 0.000 1.300 203 F CB -0.753 38.265 39.000 0.030 0.000 1.071 203 F HN -0.095 nan 8.300 nan 0.000 0.578 204 G N 0.000 108.878 108.800 0.129 0.000 5.446 204 G HA2 0.000 3.942 3.960 -0.029 0.000 0.244 204 G HA3 0.000 3.942 3.960 -0.029 0.000 0.244 204 G CA 0.000 45.143 45.100 0.071 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925