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 1u1d_1_D DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.568 174.600 -0.054 0.000 1.055 4 S CA 0.000 58.184 58.200 -0.028 0.000 1.107 4 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 5 D N 1.163 121.524 120.400 -0.066 0.000 2.354 5 D HA 0.190 4.830 4.640 0.000 0.000 0.209 5 D C 0.787 176.984 176.300 -0.172 0.000 1.015 5 D CA 1.244 55.184 54.000 -0.100 0.000 0.867 5 D CB 0.576 41.331 40.800 -0.075 0.000 0.933 5 D HN 0.549 nan 8.370 nan 0.000 0.520 6 V N -3.396 116.424 119.914 -0.157 0.000 3.074 6 V HA 0.416 4.536 4.120 0.000 0.000 0.314 6 V C 0.750 176.749 176.094 -0.158 0.000 1.117 6 V CA -0.934 61.235 62.300 -0.218 0.000 1.014 6 V CB 1.297 33.054 31.823 -0.110 0.000 1.057 6 V HN -0.107 nan 8.190 nan 0.000 0.438 7 F N -0.411 119.482 119.950 -0.095 0.000 2.259 7 F HA 0.012 4.539 4.527 0.000 0.000 0.298 7 F C 2.068 177.597 175.800 -0.451 0.000 1.088 7 F CA 2.000 59.841 58.000 -0.266 0.000 1.358 7 F CB 0.140 38.960 39.000 -0.300 0.000 1.040 7 F HN 0.723 nan 8.300 nan 0.000 0.505 8 H N -1.883 117.234 119.070 0.078 0.000 2.735 8 H HA 0.192 4.748 4.556 0.000 0.000 0.250 8 H C 1.853 177.178 175.328 -0.006 0.000 0.948 8 H CA 0.225 56.278 56.048 0.009 0.000 1.137 8 H CB -0.010 29.698 29.762 -0.089 0.000 1.440 8 H HN -0.004 nan 8.280 nan 0.000 0.444 9 L N -0.012 121.237 121.223 0.043 0.000 2.291 9 L HA 0.122 4.462 4.340 0.000 0.000 0.214 9 L C 1.095 178.096 176.870 0.219 0.000 1.120 9 L CA 0.852 55.742 54.840 0.083 0.000 0.799 9 L CB -0.271 41.785 42.059 -0.006 0.000 0.925 9 L HN 0.574 nan 8.230 nan 0.000 0.446 10 G N 1.148 110.025 108.800 0.129 0.000 2.225 10 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 10 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 10 G C -0.221 174.749 174.900 0.117 0.000 1.060 10 G CA 0.030 45.219 45.100 0.149 0.000 0.833 10 G HN 0.249 nan 8.290 nan 0.000 0.498 11 L N -0.023 121.231 121.223 0.053 0.000 2.354 11 L HA 0.835 5.175 4.340 0.000 0.000 0.264 11 L C 0.759 177.627 176.870 -0.003 0.000 1.008 11 L CA -0.647 54.209 54.840 0.026 0.000 0.819 11 L CB 2.342 44.417 42.059 0.025 0.000 1.339 11 L HN 0.327 nan 8.230 nan 0.000 0.420 12 T N -3.049 111.500 114.554 -0.008 0.000 2.948 12 T HA 0.307 4.657 4.350 0.000 0.000 0.285 12 T C 0.688 175.376 174.700 -0.020 0.000 1.019 12 T CA -0.800 61.288 62.100 -0.020 0.000 1.013 12 T CB 2.079 70.936 68.868 -0.019 0.000 1.117 12 T HN 0.635 nan 8.240 nan 0.000 0.533 13 K N 0.543 120.929 120.400 -0.024 0.000 2.103 13 K HA -0.182 4.138 4.320 0.000 0.000 0.207 13 K C 2.160 178.748 176.600 -0.020 0.000 1.048 13 K CA 1.564 57.838 56.287 -0.022 0.000 0.930 13 K CB -0.250 32.236 32.500 -0.023 0.000 0.716 13 K HN 0.663 nan 8.250 nan 0.000 0.444 14 N N 0.510 119.199 118.700 -0.019 0.000 2.223 14 N HA -0.170 4.570 4.740 0.000 0.000 0.185 14 N C 0.881 176.380 175.510 -0.020 0.000 1.016 14 N CA 1.334 54.373 53.050 -0.019 0.000 0.863 14 N CB -0.087 38.389 38.487 -0.018 0.000 0.983 14 N HN 0.254 nan 8.380 nan 0.000 0.429 15 D N 0.704 121.092 120.400 -0.020 0.000 2.182 15 D HA -0.130 4.510 4.640 0.000 0.000 0.201 15 D C 1.810 178.097 176.300 -0.021 0.000 0.986 15 D CA 0.614 54.601 54.000 -0.023 0.000 0.847 15 D CB 0.017 40.806 40.800 -0.019 0.000 0.942 15 D HN 0.277 nan 8.370 nan 0.000 0.467 16 L N 0.134 121.346 121.223 -0.018 0.000 2.270 16 L HA 0.027 4.367 4.340 0.000 0.000 0.210 16 L C 0.958 177.817 176.870 -0.019 0.000 1.104 16 L CA 0.647 55.477 54.840 -0.018 0.000 0.804 16 L CB -0.163 41.884 42.059 -0.021 0.000 0.937 16 L HN -0.006 nan 8.230 nan 0.000 0.450 17 Q N -0.490 119.299 119.800 -0.019 0.000 2.481 17 Q HA -0.272 4.068 4.340 0.000 0.000 0.272 17 Q C 1.017 177.006 176.000 -0.018 0.000 1.157 17 Q CA 0.402 56.194 55.803 -0.017 0.000 0.935 17 Q CB -1.943 26.785 28.738 -0.016 0.000 1.338 17 Q HN 0.652 nan 8.270 nan 0.000 0.494 18 G N -1.930 106.858 108.800 -0.020 0.000 2.141 18 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 18 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 18 G C 0.223 175.106 174.900 -0.028 0.000 0.982 18 G CA 0.240 45.327 45.100 -0.022 0.000 0.662 18 G HN 1.073 nan 8.290 nan 0.000 0.527 19 A N 0.258 123.058 122.820 -0.032 0.000 2.511 19 A HA 0.637 4.957 4.320 0.000 0.000 0.242 19 A C 1.471 179.016 177.584 -0.065 0.000 1.069 19 A CA 1.663 53.673 52.037 -0.044 0.000 0.763 19 A CB 0.293 19.268 19.000 -0.042 0.000 1.001 19 A HN 1.595 nan 8.150 nan 0.000 0.498 20 T N 0.221 114.727 114.554 -0.079 0.000 3.004 20 T HA 0.381 4.731 4.350 0.000 0.000 0.266 20 T C 0.128 174.727 174.700 -0.168 0.000 0.986 20 T CA 0.039 62.077 62.100 -0.104 0.000 0.902 20 T CB -0.355 68.472 68.868 -0.069 0.000 1.118 20 T HN 0.442 nan 8.240 nan 0.000 0.522 21 L N 1.736 122.864 121.223 -0.159 0.000 2.365 21 L HA 0.848 5.188 4.340 0.000 0.000 0.273 21 L C -1.258 175.491 176.870 -0.203 0.000 1.000 21 L CA -0.927 53.796 54.840 -0.195 0.000 0.819 21 L CB 1.864 43.855 42.059 -0.114 0.000 1.284 21 L HN 0.243 nan 8.230 nan 0.000 0.418 22 A N 5.612 128.262 122.820 -0.283 0.000 2.374 22 A HA 0.687 5.007 4.320 0.000 0.000 0.305 22 A C -0.993 176.553 177.584 -0.065 0.000 1.053 22 A CA -0.499 51.434 52.037 -0.173 0.000 0.726 22 A CB 0.985 19.854 19.000 -0.219 0.000 1.229 22 A HN 0.642 nan 8.150 nan 0.000 0.431 23 I N 2.520 123.087 120.570 -0.005 0.000 2.371 23 I HA 0.352 4.522 4.170 0.000 0.000 0.290 23 I C -0.081 176.078 176.117 0.069 0.000 1.028 23 I CA -0.443 60.875 61.300 0.030 0.000 1.345 23 I CB 1.674 39.682 38.000 0.014 0.000 1.407 23 I HN 0.446 nan 8.210 nan 0.000 0.501 24 V N 5.698 125.670 119.914 0.097 0.000 2.276 24 V HA 0.496 4.616 4.120 0.000 0.000 0.268 24 V C -2.517 173.628 176.094 0.084 0.000 1.032 24 V CA -1.914 60.458 62.300 0.121 0.000 0.810 24 V CB 0.341 32.277 31.823 0.188 0.000 1.060 24 V HN 0.462 nan 8.190 nan 0.000 0.446 25 P HA 0.298 nan 4.420 nan 0.000 0.276 25 P C 0.984 178.311 177.300 0.044 0.000 1.252 25 P CA 0.262 63.387 63.100 0.041 0.000 0.802 25 P CB 1.856 33.568 31.700 0.020 0.000 1.035 26 G N 0.172 108.988 108.800 0.027 0.000 2.426 26 G HA2 -0.083 3.877 3.960 0.000 0.000 0.214 26 G HA3 -0.083 3.877 3.960 0.000 0.000 0.214 26 G C 0.297 175.195 174.900 -0.004 0.000 1.156 26 G CA 0.406 45.515 45.100 0.016 0.000 0.802 26 G HN 0.499 nan 8.290 nan 0.000 0.534 27 D N 0.641 121.037 120.400 -0.008 0.000 2.316 27 D HA 0.233 4.873 4.640 0.000 0.000 0.245 27 D C -1.045 175.246 176.300 -0.014 0.000 1.171 27 D CA -2.492 51.495 54.000 -0.021 0.000 0.856 27 D CB 2.002 42.787 40.800 -0.024 0.000 1.090 27 D HN 0.003 nan 8.370 nan 0.000 0.476 28 P HA -0.133 nan 4.420 nan 0.000 0.219 28 P C 0.446 177.742 177.300 -0.006 0.000 1.146 28 P CA 0.838 63.940 63.100 0.003 0.000 0.808 28 P CB 0.509 32.206 31.700 -0.006 0.000 0.779 29 D N -0.782 119.603 120.400 -0.025 0.000 2.277 29 D HA -0.063 4.577 4.640 0.000 0.000 0.208 29 D C 2.061 178.317 176.300 -0.073 0.000 0.962 29 D CA 0.543 54.518 54.000 -0.042 0.000 0.865 29 D CB -0.397 40.382 40.800 -0.036 0.000 0.939 29 D HN 0.186 nan 8.370 nan 0.000 0.510 30 R N 0.507 120.970 120.500 -0.061 0.000 2.235 30 R HA -0.035 4.305 4.340 0.000 0.000 0.213 30 R C 1.901 178.132 176.300 -0.115 0.000 1.059 30 R CA 0.239 56.295 56.100 -0.074 0.000 0.997 30 R CB 0.141 30.416 30.300 -0.042 0.000 0.884 30 R HN -0.013 nan 8.270 nan 0.000 0.462 31 V N 0.799 120.643 119.914 -0.117 0.000 2.255 31 V HA -0.274 3.846 4.120 0.000 0.000 0.247 31 V C 2.221 178.063 176.094 -0.421 0.000 1.051 31 V CA 2.219 64.426 62.300 -0.155 0.000 1.018 31 V CB -0.516 31.292 31.823 -0.024 0.000 0.641 31 V HN 0.442 nan 8.190 nan 0.000 0.445 32 E N 0.074 119.877 120.200 -0.662 0.000 2.110 32 E HA -0.248 4.102 4.350 0.000 0.000 0.193 32 E C 2.292 178.534 176.600 -0.597 0.000 0.988 32 E CA 1.281 57.031 56.400 -1.084 0.000 0.804 32 E CB -0.041 29.107 29.700 -0.920 0.000 0.745 32 E HN 0.563 nan 8.360 nan 0.000 0.458 33 K N 0.114 120.307 120.400 -0.345 0.000 2.063 33 K HA -0.157 4.163 4.320 0.000 0.000 0.208 33 K C 2.173 178.668 176.600 -0.175 0.000 1.048 33 K CA 1.482 57.642 56.287 -0.212 0.000 0.928 33 K CB -0.122 32.294 32.500 -0.139 0.000 0.713 33 K HN 0.231 nan 8.250 nan 0.000 0.442 34 I N 0.700 121.169 120.570 -0.168 0.000 2.233 34 I HA -0.226 3.944 4.170 0.000 0.000 0.243 34 I C 2.454 178.506 176.117 -0.109 0.000 1.093 34 I CA 0.995 62.229 61.300 -0.110 0.000 1.380 34 I CB -0.316 37.640 38.000 -0.074 0.000 1.067 34 I HN 0.113 nan 8.210 nan 0.000 0.413 35 A N 0.704 123.428 122.820 -0.161 0.000 1.972 35 A HA -0.144 4.176 4.320 0.000 0.000 0.219 35 A C 2.466 180.004 177.584 -0.077 0.000 1.169 35 A CA 1.737 53.723 52.037 -0.086 0.000 0.635 35 A CB -0.759 18.206 19.000 -0.058 0.000 0.810 35 A HN 0.439 nan 8.150 nan 0.000 0.446 36 A N -0.975 121.748 122.820 -0.162 0.000 2.067 36 A HA 0.089 4.409 4.320 0.000 0.000 0.219 36 A C 1.897 179.448 177.584 -0.054 0.000 1.158 36 A CA 1.288 53.263 52.037 -0.102 0.000 0.661 36 A CB -0.402 18.514 19.000 -0.140 0.000 0.801 36 A HN 0.409 nan 8.150 nan 0.000 0.452 37 L N -1.008 120.181 121.223 -0.057 0.000 2.376 37 L HA 0.085 4.425 4.340 0.000 0.000 0.219 37 L C 1.269 178.125 176.870 -0.022 0.000 1.133 37 L CA 0.898 55.714 54.840 -0.040 0.000 0.816 37 L CB -0.241 41.791 42.059 -0.046 0.000 0.933 37 L HN 0.403 nan 8.230 nan 0.000 0.449 38 M N -1.847 117.746 119.600 -0.011 0.000 2.792 38 M HA 0.257 4.737 4.480 0.000 0.000 0.294 38 M C -0.460 175.852 176.300 0.019 0.000 1.215 38 M CA -0.928 54.374 55.300 0.004 0.000 0.883 38 M CB 0.879 33.486 32.600 0.011 0.000 1.620 38 M HN -0.222 nan 8.290 nan 0.000 0.511 39 D N 1.435 121.847 120.400 0.021 0.000 2.304 39 D HA 0.121 4.761 4.640 0.000 0.000 0.247 39 D C -0.382 175.944 176.300 0.044 0.000 1.089 39 D CA 0.073 54.089 54.000 0.026 0.000 0.910 39 D CB 0.613 41.423 40.800 0.016 0.000 1.199 39 D HN 0.411 nan 8.370 nan 0.000 0.426 40 K N 0.260 120.688 120.400 0.047 0.000 3.730 40 K HA -0.139 4.181 4.320 0.000 0.000 0.276 40 K C -2.343 174.313 176.600 0.094 0.000 0.904 40 K CA 0.105 56.425 56.287 0.056 0.000 0.741 40 K CB -1.227 31.293 32.500 0.033 0.000 1.542 40 K HN 0.368 nan 8.250 nan 0.000 0.446 41 P HA 0.221 nan 4.420 nan 0.000 0.281 41 P C -0.342 177.130 177.300 0.287 0.000 1.252 41 P CA -0.230 63.054 63.100 0.308 0.000 0.778 41 P CB 1.303 33.221 31.700 0.363 0.000 0.895 42 V N 3.755 123.746 119.914 0.129 0.000 2.733 42 V HA 0.250 4.370 4.120 0.000 0.000 0.306 42 V C 0.242 175.814 176.094 -0.870 0.000 1.084 42 V CA -0.874 61.239 62.300 -0.312 0.000 0.905 42 V CB 2.392 34.115 31.823 -0.166 0.000 1.010 42 V HN 0.490 nan 8.190 nan 0.000 0.424 43 K N 3.774 123.259 120.400 -1.525 0.000 2.368 43 K HA 0.376 4.696 4.320 0.000 0.000 0.282 43 K C 0.125 176.321 176.600 -0.674 0.000 1.035 43 K CA -0.083 55.235 56.287 -1.614 0.000 0.973 43 K CB 0.916 32.672 32.500 -1.239 0.000 0.957 43 K HN 0.631 nan 8.250 nan 0.000 0.474 44 L N 2.143 123.091 121.223 -0.459 0.000 2.347 44 L HA 0.263 4.603 4.340 0.000 0.000 0.196 44 L C 0.544 177.332 176.870 -0.137 0.000 1.072 44 L CA 0.189 54.903 54.840 -0.211 0.000 0.817 44 L CB 0.306 42.301 42.059 -0.106 0.000 1.029 44 L HN 0.700 nan 8.230 nan 0.000 0.478 45 A N -1.163 121.594 122.820 -0.105 0.000 2.608 45 A HA 0.625 4.945 4.320 0.000 0.000 0.292 45 A C -1.195 176.341 177.584 -0.080 0.000 1.066 45 A CA -0.277 51.710 52.037 -0.085 0.000 0.676 45 A CB 1.802 20.820 19.000 0.030 0.000 1.277 45 A HN -0.128 nan 8.150 nan 0.000 0.413 46 S N 0.117 115.669 115.700 -0.247 0.000 2.750 46 S HA 0.650 5.120 4.470 0.000 0.000 0.276 46 S C -1.690 172.688 174.600 -0.369 0.000 1.165 46 S CA -0.272 57.833 58.200 -0.159 0.000 1.047 46 S CB 0.215 63.377 63.200 -0.065 0.000 1.056 46 S HN 0.767 nan 8.310 nan 0.000 0.481 47 H N 2.794 121.965 119.070 0.168 0.000 2.782 47 H HA 0.616 5.172 4.556 0.000 0.000 0.347 47 H C 0.393 175.848 175.328 0.212 0.000 1.038 47 H CA -0.785 55.370 56.048 0.179 0.000 1.255 47 H CB 1.248 31.129 29.762 0.199 0.000 1.623 47 H HN 0.724 nan 8.280 nan 0.000 0.525 48 R N 0.645 121.281 120.500 0.227 0.000 3.835 48 R HA -0.236 4.104 4.340 0.000 0.000 0.455 48 R C 0.958 177.211 176.300 -0.079 0.000 0.241 48 R CA 1.656 57.801 56.100 0.075 0.000 1.439 48 R CB -0.712 29.656 30.300 0.114 0.000 0.987 48 R HN 0.832 nan 8.270 nan 0.000 0.570 49 E N 2.119 122.098 120.200 -0.367 0.000 2.502 49 E HA 0.002 4.352 4.350 0.000 0.000 0.194 49 E C -0.092 176.250 176.600 -0.430 0.000 1.062 49 E CA 0.697 56.835 56.400 -0.436 0.000 0.867 49 E CB 0.060 29.448 29.700 -0.521 0.000 0.888 49 E HN 0.360 nan 8.360 nan 0.000 0.510 50 F N 1.793 121.797 119.950 0.090 0.000 2.303 50 F HA 0.297 4.824 4.527 0.000 0.000 0.368 50 F C 0.171 176.031 175.800 0.100 0.000 1.105 50 F CA -0.681 57.380 58.000 0.102 0.000 1.153 50 F CB 1.408 40.487 39.000 0.132 0.000 1.362 50 F HN -0.316 nan 8.300 nan 0.000 0.511 51 T N 1.862 116.553 114.554 0.229 0.000 2.771 51 T HA 0.434 4.784 4.350 0.000 0.000 0.281 51 T C -0.029 174.820 174.700 0.248 0.000 0.982 51 T CA -0.529 61.694 62.100 0.205 0.000 0.978 51 T CB 1.223 70.197 68.868 0.177 0.000 0.930 51 T HN 0.377 nan 8.240 nan 0.000 0.447 52 T N 3.311 118.005 114.554 0.233 0.000 2.824 52 T HA 0.504 4.854 4.350 0.000 0.000 0.282 52 T C -1.140 173.706 174.700 0.244 0.000 0.993 52 T CA -0.614 61.618 62.100 0.221 0.000 0.967 52 T CB 0.808 69.758 68.868 0.136 0.000 0.960 52 T HN 0.477 nan 8.240 nan 0.000 0.441 53 W N 1.807 123.121 121.300 0.024 0.000 2.761 53 W HA 0.632 5.292 4.660 -0.000 0.000 0.340 53 W C 0.098 176.620 176.519 0.006 0.000 1.072 53 W CA -1.014 56.338 57.345 0.012 0.000 1.215 53 W CB 1.424 30.889 29.460 0.008 0.000 1.420 53 W HN 0.371 nan 8.180 nan 0.000 0.519 54 R N 1.939 122.534 120.500 0.159 0.000 2.514 54 R HA 0.873 5.213 4.340 0.000 0.000 0.301 54 R C -0.625 175.757 176.300 0.138 0.000 0.962 54 R CA -0.306 55.855 56.100 0.102 0.000 0.882 54 R CB 1.379 31.690 30.300 0.019 0.000 1.143 54 R HN 0.639 nan 8.270 nan 0.000 0.452 55 A N 2.706 125.588 122.820 0.103 0.000 2.524 55 A HA 0.502 4.822 4.320 0.000 0.000 0.289 55 A C -1.523 176.089 177.584 0.045 0.000 1.248 55 A CA -0.683 51.409 52.037 0.091 0.000 0.712 55 A CB 1.739 20.802 19.000 0.104 0.000 1.312 55 A HN 0.712 nan 8.150 nan 0.000 0.441 56 E N -0.680 119.541 120.200 0.035 0.000 2.266 56 E HA 0.591 4.941 4.350 0.000 0.000 0.268 56 E C -2.209 174.397 176.600 0.010 0.000 0.879 56 E CA -0.612 55.798 56.400 0.017 0.000 0.762 56 E CB 1.972 31.681 29.700 0.014 0.000 1.199 56 E HN 0.426 nan 8.360 nan 0.000 0.422 57 L N 4.298 125.522 121.223 0.001 0.000 2.446 57 L HA 0.311 4.651 4.340 0.000 0.000 0.268 57 L C -1.182 175.683 176.870 -0.008 0.000 0.975 57 L CA -0.051 54.786 54.840 -0.005 0.000 0.848 57 L CB 1.296 43.349 42.059 -0.009 0.000 1.225 57 L HN 0.640 nan 8.230 nan 0.000 0.410 58 D N 4.390 124.786 120.400 -0.007 0.000 2.708 58 D HA -0.200 4.440 4.640 0.000 0.000 0.236 58 D C 1.104 177.400 176.300 -0.006 0.000 1.146 58 D CA 1.528 55.524 54.000 -0.007 0.000 0.662 58 D CB -0.854 39.940 40.800 -0.010 0.000 1.059 58 D HN 1.197 nan 8.370 nan 0.000 0.428 59 G N -0.583 108.215 108.800 -0.004 0.000 2.162 59 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 59 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 59 G C 0.200 175.097 174.900 -0.005 0.000 0.976 59 G CA 0.691 45.789 45.100 -0.004 0.000 0.655 59 G HN 0.428 nan 8.290 nan 0.000 0.533 60 K N 1.107 121.502 120.400 -0.007 0.000 2.292 60 K HA 0.427 4.747 4.320 0.000 0.000 0.257 60 K C -2.670 173.925 176.600 -0.009 0.000 0.940 60 K CA -1.958 54.323 56.287 -0.010 0.000 0.811 60 K CB 2.941 35.433 32.500 -0.014 0.000 1.120 60 K HN 0.025 nan 8.250 nan 0.000 0.428 61 P HA 0.079 nan 4.420 nan 0.000 0.271 61 P C -0.582 176.710 177.300 -0.014 0.000 1.220 61 P CA -0.213 62.883 63.100 -0.008 0.000 0.768 61 P CB 0.796 32.489 31.700 -0.011 0.000 0.848 62 V N 4.691 124.603 119.914 -0.004 0.000 2.876 62 V HA 0.392 4.512 4.120 0.000 0.000 0.312 62 V C 0.172 176.270 176.094 0.008 0.000 1.085 62 V CA -0.809 61.485 62.300 -0.011 0.000 0.945 62 V CB 2.544 34.361 31.823 -0.009 0.000 1.017 62 V HN 0.395 nan 8.190 nan 0.000 0.428 63 I N 3.487 124.053 120.570 -0.007 0.000 2.412 63 I HA 0.516 4.686 4.170 0.000 0.000 0.296 63 I C -0.334 175.809 176.117 0.044 0.000 0.987 63 I CA -0.530 60.784 61.300 0.024 0.000 1.180 63 I CB 1.935 39.933 38.000 -0.003 0.000 1.340 63 I HN 0.285 nan 8.210 nan 0.000 0.455 64 V N 5.389 125.362 119.914 0.098 0.000 2.409 64 V HA 0.444 4.564 4.120 0.000 0.000 0.291 64 V C -0.368 175.812 176.094 0.143 0.000 1.020 64 V CA -0.502 61.859 62.300 0.102 0.000 0.848 64 V CB 2.014 33.889 31.823 0.088 0.000 0.990 64 V HN 0.896 nan 8.190 nan 0.000 0.430 65 C N 4.958 124.338 119.300 0.133 0.000 2.551 65 C HA 0.682 5.142 4.460 0.000 0.000 0.332 65 C C 0.465 175.561 174.990 0.176 0.000 1.139 65 C CA -0.415 58.705 59.018 0.171 0.000 1.328 65 C CB 1.086 28.929 27.740 0.171 0.000 1.903 65 C HN 1.051 nan 8.230 nan 0.000 0.459 66 S N 3.410 119.222 115.700 0.187 0.000 2.565 66 S HA 0.351 4.821 4.470 0.000 0.000 0.276 66 S C 0.953 175.692 174.600 0.231 0.000 1.326 66 S CA 0.403 58.694 58.200 0.152 0.000 1.045 66 S CB 1.336 64.589 63.200 0.088 0.000 0.918 66 S HN 1.032 nan 8.310 nan 0.000 0.505 67 T N -0.558 114.091 114.554 0.158 0.000 3.037 67 T HA 0.508 4.858 4.350 0.000 0.000 0.252 67 T C 1.220 175.946 174.700 0.043 0.000 1.073 67 T CA 0.280 62.498 62.100 0.197 0.000 1.091 67 T CB -0.966 67.981 68.868 0.131 0.000 0.935 67 T HN 1.932 nan 8.240 nan 0.000 0.488 68 G N 1.435 110.206 108.800 -0.048 0.000 2.828 68 G HA2 -0.114 3.846 3.960 0.000 0.000 0.463 68 G HA3 -0.114 3.846 3.960 0.000 0.000 0.463 68 G C -0.599 174.274 174.900 -0.045 0.000 1.394 68 G CA -0.540 44.495 45.100 -0.107 0.000 0.862 68 G HN 0.642 nan 8.290 nan 0.000 0.540 69 I N 2.141 122.681 120.570 -0.051 0.000 2.416 69 I HA 0.515 4.685 4.170 0.000 0.000 0.288 69 I C 1.129 177.238 176.117 -0.012 0.000 1.051 69 I CA 1.338 62.624 61.300 -0.023 0.000 1.375 69 I CB 0.664 38.646 38.000 -0.030 0.000 1.407 69 I HN 1.994 nan 8.210 nan 0.000 0.516 70 G N 3.869 112.671 108.800 0.004 0.000 2.629 70 G HA2 -0.057 3.903 3.960 0.000 0.000 0.686 70 G HA3 -0.057 3.903 3.960 0.000 0.000 0.686 70 G C 0.506 175.412 174.900 0.011 0.000 1.232 70 G CA -0.487 44.617 45.100 0.007 0.000 0.803 70 G HN 0.917 nan 8.290 nan 0.000 0.638 71 G N 0.400 109.204 108.800 0.007 0.000 2.440 71 G HA2 0.068 4.028 3.960 0.000 0.000 0.218 71 G HA3 0.068 4.028 3.960 0.000 0.000 0.218 71 G C 0.140 175.048 174.900 0.014 0.000 1.154 71 G CA 2.123 47.227 45.100 0.007 0.000 0.767 71 G HN 0.686 nan 8.290 nan 0.000 0.552 72 P HA -0.133 nan 4.420 nan 0.000 0.214 72 P C 2.463 179.794 177.300 0.052 0.000 1.163 72 P CA 2.462 65.566 63.100 0.008 0.000 0.889 72 P CB -0.261 31.435 31.700 -0.007 0.000 0.790 73 S N -2.038 113.707 115.700 0.074 0.000 2.402 73 S HA -0.113 4.357 4.470 0.000 0.000 0.229 73 S C 1.931 176.683 174.600 0.253 0.000 1.021 73 S CA 1.723 60.038 58.200 0.191 0.000 0.974 73 S CB -1.951 61.290 63.200 0.068 0.000 0.800 73 S HN 0.099 nan 8.310 nan 0.000 0.484 74 T N 3.145 117.775 114.554 0.127 0.000 2.684 74 T HA -0.127 4.223 4.350 0.000 0.000 0.267 74 T C 2.361 177.077 174.700 0.026 0.000 1.036 74 T CA 1.911 64.060 62.100 0.083 0.000 1.148 74 T CB -0.756 68.125 68.868 0.022 0.000 0.863 74 T HN 0.793 nan 8.240 nan 0.000 0.436 75 S N 1.293 117.011 115.700 0.029 0.000 2.382 75 S HA -0.048 4.422 4.470 0.000 0.000 0.228 75 S C 2.079 176.701 174.600 0.037 0.000 1.027 75 S CA 0.847 59.071 58.200 0.039 0.000 0.991 75 S CB -0.778 62.538 63.200 0.194 0.000 0.823 75 S HN 0.499 nan 8.310 nan 0.000 0.469 76 I N 2.238 122.818 120.570 0.016 0.000 2.163 76 I HA -0.117 4.053 4.170 0.000 0.000 0.240 76 I C 3.129 179.149 176.117 -0.161 0.000 1.081 76 I CA 1.151 62.400 61.300 -0.086 0.000 1.353 76 I CB -0.723 37.143 38.000 -0.223 0.000 1.054 76 I HN 0.430 nan 8.210 nan 0.000 0.407 77 A N 0.408 123.131 122.820 -0.161 0.000 1.883 77 A HA -0.166 4.154 4.320 0.000 0.000 0.217 77 A C 2.422 179.997 177.584 -0.016 0.000 1.186 77 A CA 1.937 53.887 52.037 -0.145 0.000 0.624 77 A CB -1.037 18.020 19.000 0.096 0.000 0.822 77 A HN 0.241 nan 8.150 nan 0.000 0.444 78 V N 0.194 120.074 119.914 -0.057 0.000 2.343 78 V HA -0.239 3.881 4.120 0.000 0.000 0.247 78 V C 2.634 178.669 176.094 -0.098 0.000 1.051 78 V CA 2.448 64.627 62.300 -0.201 0.000 1.036 78 V CB -0.757 30.729 31.823 -0.561 0.000 0.654 78 V HN 0.772 nan 8.190 nan 0.000 0.451 79 E N 0.988 121.148 120.200 -0.067 0.000 2.058 79 E HA -0.252 4.098 4.350 0.000 0.000 0.194 79 E C 2.071 178.694 176.600 0.038 0.000 0.997 79 E CA 2.033 58.438 56.400 0.009 0.000 0.801 79 E CB -0.313 29.428 29.700 0.068 0.000 0.746 79 E HN 0.676 nan 8.360 nan 0.000 0.450 80 E N -0.265 119.946 120.200 0.018 0.000 2.152 80 E HA -0.077 4.273 4.350 0.000 0.000 0.192 80 E C 2.235 178.855 176.600 0.034 0.000 0.983 80 E CA 0.808 57.211 56.400 0.005 0.000 0.818 80 E CB -0.085 29.597 29.700 -0.030 0.000 0.758 80 E HN 0.300 nan 8.360 nan 0.000 0.467 81 L N 0.571 121.851 121.223 0.096 0.000 2.093 81 L HA -0.157 4.183 4.340 0.000 0.000 0.208 81 L C 2.551 179.517 176.870 0.160 0.000 1.085 81 L CA 0.960 55.887 54.840 0.145 0.000 0.755 81 L CB -0.379 41.846 42.059 0.278 0.000 0.904 81 L HN 0.138 nan 8.230 nan 0.000 0.435 82 A N -0.666 122.300 122.820 0.244 0.000 1.933 82 A HA -0.248 4.072 4.320 0.000 0.000 0.218 82 A C 2.222 179.856 177.584 0.085 0.000 1.175 82 A CA 1.461 53.618 52.037 0.200 0.000 0.628 82 A CB -0.435 18.676 19.000 0.185 0.000 0.814 82 A HN 0.453 nan 8.150 nan 0.000 0.444 83 Q N -0.739 119.092 119.800 0.051 0.000 2.170 83 Q HA -0.049 4.291 4.340 0.000 0.000 0.203 83 Q C 1.697 177.696 176.000 -0.003 0.000 0.976 83 Q CA 1.223 57.031 55.803 0.009 0.000 0.858 83 Q CB -0.216 28.508 28.738 -0.023 0.000 0.907 83 Q HN 0.693 nan 8.270 nan 0.000 0.433 84 L N -1.711 119.515 121.223 0.004 0.000 2.558 84 L HA 0.126 4.466 4.340 0.000 0.000 0.225 84 L C 1.191 178.054 176.870 -0.011 0.000 1.128 84 L CA 0.585 55.420 54.840 -0.009 0.000 0.868 84 L CB 0.375 42.429 42.059 -0.008 0.000 1.006 84 L HN 0.398 nan 8.230 nan 0.000 0.454 85 G N -0.576 108.222 108.800 -0.003 0.000 2.227 85 G HA2 -0.151 3.809 3.960 0.000 0.000 0.168 85 G HA3 -0.151 3.809 3.960 0.000 0.000 0.168 85 G C 0.161 175.037 174.900 -0.040 0.000 1.006 85 G CA -0.758 44.334 45.100 -0.015 0.000 0.684 85 G HN 0.024 nan 8.290 nan 0.000 0.489 86 I N 1.287 121.820 120.570 -0.062 0.000 2.556 86 I HA 0.345 4.515 4.170 0.000 0.000 0.284 86 I C 1.274 177.297 176.117 -0.156 0.000 1.114 86 I CA 0.123 61.299 61.300 -0.206 0.000 1.418 86 I CB 1.103 38.856 38.000 -0.411 0.000 1.394 86 I HN 0.070 nan 8.210 nan 0.000 0.552 87 R N 2.955 123.344 120.500 -0.185 0.000 2.394 87 R HA 0.190 4.530 4.340 0.000 0.000 0.220 87 R C -0.100 176.179 176.300 -0.034 0.000 0.887 87 R CA 0.285 56.365 56.100 -0.034 0.000 1.034 87 R CB 0.452 30.746 30.300 -0.010 0.000 1.179 87 R HN 0.516 nan 8.270 nan 0.000 0.561 88 T N 1.402 115.819 114.554 -0.229 0.000 2.841 88 T HA 0.574 4.924 4.350 0.000 0.000 0.285 88 T C -1.006 173.491 174.700 -0.338 0.000 0.991 88 T CA -0.287 61.733 62.100 -0.134 0.000 0.966 88 T CB 1.207 70.027 68.868 -0.080 0.000 0.962 88 T HN -0.175 nan 8.240 nan 0.000 0.438 89 F N 2.689 122.636 119.950 -0.006 0.000 2.477 89 F HA 0.571 5.098 4.527 0.000 0.000 0.335 89 F C -0.236 175.561 175.800 -0.005 0.000 1.130 89 F CA -1.053 56.944 58.000 -0.005 0.000 0.948 89 F CB 1.306 40.299 39.000 -0.012 0.000 1.154 89 F HN 0.224 nan 8.300 nan 0.000 0.439 90 L N 4.344 125.645 121.223 0.131 0.000 2.316 90 L HA 0.512 4.852 4.340 0.000 0.000 0.280 90 L C -0.079 176.840 176.870 0.082 0.000 1.006 90 L CA -0.632 54.256 54.840 0.080 0.000 0.836 90 L CB 1.703 43.780 42.059 0.030 0.000 1.221 90 L HN 0.570 nan 8.230 nan 0.000 0.418 91 R N 4.095 124.639 120.500 0.074 0.000 2.265 91 R HA 0.453 4.793 4.340 0.000 0.000 0.314 91 R C -0.881 175.441 176.300 0.037 0.000 1.053 91 R CA -0.432 55.703 56.100 0.058 0.000 0.931 91 R CB 1.115 31.444 30.300 0.048 0.000 1.024 91 R HN 0.481 nan 8.270 nan 0.000 0.457 92 I N 4.466 125.055 120.570 0.032 0.000 2.389 92 I HA 0.526 4.696 4.170 0.000 0.000 0.288 92 I C -0.621 175.509 176.117 0.022 0.000 0.999 92 I CA 0.008 61.321 61.300 0.022 0.000 1.129 92 I CB 1.242 39.249 38.000 0.013 0.000 1.288 92 I HN 0.846 nan 8.210 nan 0.000 0.444 93 G N 4.899 113.713 108.800 0.023 0.000 2.949 93 G HA2 0.676 4.636 3.960 0.000 0.000 0.285 93 G HA3 0.676 4.636 3.960 0.000 0.000 0.285 93 G C -0.909 174.006 174.900 0.026 0.000 1.395 93 G CA -0.400 44.715 45.100 0.024 0.000 0.901 93 G HN 0.592 nan 8.290 nan 0.000 0.519 94 T N -2.732 111.840 114.554 0.030 0.000 2.945 94 T HA 0.745 5.095 4.350 0.000 0.000 0.286 94 T C -0.319 174.406 174.700 0.042 0.000 1.025 94 T CA -0.664 61.457 62.100 0.035 0.000 1.039 94 T CB 2.025 70.916 68.868 0.038 0.000 1.068 94 T HN 0.791 nan 8.240 nan 0.000 0.497 95 T N -0.523 114.055 114.554 0.039 0.000 2.889 95 T HA 0.634 4.984 4.350 0.000 0.000 0.315 95 T C -0.716 174.001 174.700 0.028 0.000 1.291 95 T CA -0.491 61.630 62.100 0.035 0.000 1.028 95 T CB 1.351 70.231 68.868 0.020 0.000 1.235 95 T HN 1.143 nan 8.240 nan 0.000 0.491 96 G N 1.691 110.507 108.800 0.027 0.000 2.384 96 G HA2 0.649 4.609 3.960 0.000 0.000 0.316 96 G HA3 0.649 4.609 3.960 0.000 0.000 0.316 96 G C -0.028 174.877 174.900 0.008 0.000 1.160 96 G CA -0.214 44.897 45.100 0.018 0.000 0.936 96 G HN 0.965 nan 8.290 nan 0.000 0.455 97 A N 2.234 125.037 122.820 -0.029 0.000 2.371 97 A HA 0.558 4.878 4.320 0.000 0.000 0.257 97 A C 1.085 178.625 177.584 -0.074 0.000 1.089 97 A CA -0.426 51.562 52.037 -0.081 0.000 0.794 97 A CB 0.268 19.196 19.000 -0.119 0.000 1.029 97 A HN 1.253 nan 8.150 nan 0.000 0.488 98 I N -2.080 118.420 120.570 -0.116 0.000 4.154 98 I HA 0.235 4.405 4.170 0.000 0.000 0.334 98 I C -0.111 175.950 176.117 -0.095 0.000 1.371 98 I CA -0.321 60.931 61.300 -0.080 0.000 1.110 98 I CB 0.186 38.130 38.000 -0.094 0.000 1.085 98 I HN 0.330 nan 8.210 nan 0.000 0.398 99 Q N 2.139 121.834 119.800 -0.176 0.000 2.241 99 Q HA 0.366 4.706 4.340 0.000 0.000 0.254 99 Q C -1.912 173.941 176.000 -0.245 0.000 0.917 99 Q CA -1.925 53.745 55.803 -0.221 0.000 0.919 99 Q CB 1.799 30.296 28.738 -0.402 0.000 1.237 99 Q HN -0.006 nan 8.270 nan 0.000 0.434 100 P HA -0.158 nan 4.420 nan 0.000 0.220 100 P C 0.915 178.179 177.300 -0.059 0.000 1.148 100 P CA 1.369 64.436 63.100 -0.055 0.000 0.803 100 P CB 0.091 31.802 31.700 0.018 0.000 0.782 101 H N -1.540 117.494 119.070 -0.060 0.000 2.548 101 H HA 0.142 4.698 4.556 0.000 0.000 0.268 101 H C 0.518 175.789 175.328 -0.095 0.000 0.975 101 H CA 0.040 56.057 56.048 -0.052 0.000 1.195 101 H CB -0.586 29.156 29.762 -0.033 0.000 1.397 101 H HN 0.135 nan 8.280 nan 0.000 0.572 102 I N 2.923 123.162 120.570 -0.552 0.000 2.325 102 I HA 0.081 4.251 4.170 0.000 0.000 0.291 102 I C -0.269 175.753 176.117 -0.157 0.000 1.019 102 I CA -0.276 60.758 61.300 -0.443 0.000 1.302 102 I CB 0.952 38.572 38.000 -0.634 0.000 1.401 102 I HN 0.168 nan 8.210 nan 0.000 0.485 103 N N 4.163 122.848 118.700 -0.025 0.000 2.477 103 N HA 0.420 5.160 4.740 0.000 0.000 0.284 103 N C -0.859 174.650 175.510 -0.002 0.000 1.182 103 N CA -0.882 52.166 53.050 -0.005 0.000 0.949 103 N CB 1.553 40.054 38.487 0.023 0.000 1.204 103 N HN 0.199 nan 8.380 nan 0.000 0.526 104 V N 1.052 120.962 119.914 -0.007 0.000 2.599 104 V HA 0.236 4.356 4.120 0.000 0.000 0.300 104 V C 1.348 177.437 176.094 -0.009 0.000 1.034 104 V CA 1.426 63.723 62.300 -0.006 0.000 1.115 104 V CB 0.111 31.931 31.823 -0.005 0.000 0.934 104 V HN 1.076 nan 8.190 nan 0.000 0.485 105 G N 3.784 112.578 108.800 -0.011 0.000 2.213 105 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 105 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 105 G C -0.046 174.836 174.900 -0.030 0.000 0.992 105 G CA -0.016 45.062 45.100 -0.036 0.000 0.632 105 G HN 0.664 nan 8.290 nan 0.000 0.511 106 D N 0.169 120.580 120.400 0.018 0.000 2.357 106 D HA 0.492 5.132 4.640 0.000 0.000 0.242 106 D C 0.535 176.881 176.300 0.077 0.000 1.153 106 D CA 0.131 54.172 54.000 0.067 0.000 0.918 106 D CB 1.647 42.551 40.800 0.174 0.000 1.181 106 D HN 0.228 nan 8.370 nan 0.000 0.435 107 V N 2.094 122.061 119.914 0.088 0.000 2.459 107 V HA 0.370 4.490 4.120 0.000 0.000 0.295 107 V C -0.038 176.111 176.094 0.091 0.000 1.029 107 V CA -0.744 61.606 62.300 0.083 0.000 0.874 107 V CB 1.260 33.136 31.823 0.088 0.000 0.985 107 V HN 0.271 nan 8.190 nan 0.000 0.438 108 L N 5.225 126.494 121.223 0.075 0.000 2.333 108 L HA 0.644 4.984 4.340 0.000 0.000 0.280 108 L C -0.682 176.214 176.870 0.043 0.000 1.004 108 L CA -0.807 54.077 54.840 0.074 0.000 0.820 108 L CB 1.937 44.029 42.059 0.054 0.000 1.247 108 L HN 0.332 nan 8.230 nan 0.000 0.416 109 V N 1.699 121.636 119.914 0.039 0.000 2.394 109 V HA 0.305 4.425 4.120 0.000 0.000 0.282 109 V C 0.322 176.427 176.094 0.018 0.000 1.031 109 V CA -0.389 61.922 62.300 0.019 0.000 0.881 109 V CB 1.626 33.452 31.823 0.006 0.000 0.982 109 V HN 0.733 nan 8.190 nan 0.000 0.451 110 T N 3.538 118.098 114.554 0.010 0.000 2.743 110 T HA 0.206 4.556 4.350 0.000 0.000 0.293 110 T C 1.345 176.050 174.700 0.009 0.000 0.945 110 T CA 0.149 62.252 62.100 0.004 0.000 1.030 110 T CB 1.205 70.070 68.868 -0.004 0.000 0.912 110 T HN 0.968 nan 8.240 nan 0.000 0.483 111 T N 0.982 115.543 114.554 0.012 0.000 2.851 111 T HA 0.436 4.786 4.350 0.000 0.000 0.262 111 T C 0.772 175.482 174.700 0.016 0.000 1.043 111 T CA 0.314 62.428 62.100 0.023 0.000 1.140 111 T CB 0.136 69.023 68.868 0.032 0.000 0.872 111 T HN 0.749 nan 8.240 nan 0.000 0.446 112 A N -0.088 122.732 122.820 -0.000 0.000 2.601 112 A HA 0.681 5.001 4.320 0.000 0.000 0.291 112 A C -1.040 176.525 177.584 -0.032 0.000 1.075 112 A CA -0.833 51.198 52.037 -0.010 0.000 0.671 112 A CB 1.336 20.328 19.000 -0.014 0.000 1.277 112 A HN 0.198 nan 8.150 nan 0.000 0.417 113 S N -0.259 115.420 115.700 -0.035 0.000 2.513 113 S HA 0.584 5.054 4.470 0.000 0.000 0.299 113 S C -0.373 174.173 174.600 -0.090 0.000 1.087 113 S CA -0.528 57.633 58.200 -0.066 0.000 1.012 113 S CB 1.670 64.843 63.200 -0.045 0.000 1.044 113 S HN 0.877 nan 8.310 nan 0.000 0.485 114 V N 3.480 123.288 119.914 -0.177 0.000 2.479 114 V HA 0.169 4.289 4.120 0.000 0.000 0.281 114 V C 0.586 176.597 176.094 -0.139 0.000 1.031 114 V CA 0.041 62.196 62.300 -0.242 0.000 1.038 114 V CB -0.110 31.356 31.823 -0.596 0.000 0.981 114 V HN 0.695 nan 8.190 nan 0.000 0.478 115 R N 5.459 125.934 120.500 -0.043 0.000 2.891 115 R HA 0.327 4.667 4.340 0.000 0.000 0.248 115 R C -0.010 176.343 176.300 0.088 0.000 1.439 115 R CA -0.137 55.983 56.100 0.032 0.000 1.288 115 R CB 0.060 30.402 30.300 0.070 0.000 1.212 115 R HN 0.669 nan 8.270 nan 0.000 0.605 116 L N 2.330 123.612 121.223 0.098 0.000 2.912 116 L HA 0.153 4.493 4.340 0.000 0.000 0.240 116 L C 0.219 177.193 176.870 0.173 0.000 1.262 116 L CA -0.253 54.721 54.840 0.224 0.000 1.058 116 L CB -0.704 41.536 42.059 0.302 0.000 1.383 116 L HN 0.518 nan 8.230 nan 0.000 0.512 117 D N -1.359 119.113 120.400 0.121 0.000 2.497 117 D HA 0.310 4.950 4.640 0.000 0.000 0.243 117 D C 0.675 177.027 176.300 0.087 0.000 1.039 117 D CA -0.374 53.677 54.000 0.085 0.000 1.052 117 D CB 2.026 42.858 40.800 0.053 0.000 1.344 117 D HN -0.061 nan 8.370 nan 0.000 0.553 118 G N -0.893 107.937 108.800 0.051 0.000 2.651 118 G HA2 0.210 4.170 3.960 0.000 0.000 0.207 118 G HA3 0.210 4.170 3.960 0.000 0.000 0.207 118 G C 1.314 176.198 174.900 -0.026 0.000 1.131 118 G CA 0.620 45.748 45.100 0.046 0.000 0.816 118 G HN 0.617 nan 8.290 nan 0.000 0.534 119 A N 1.772 124.529 122.820 -0.106 0.000 1.972 119 A HA -0.020 4.300 4.320 0.000 0.000 0.219 119 A C 2.688 180.336 177.584 0.108 0.000 1.169 119 A CA 2.435 54.361 52.037 -0.185 0.000 0.635 119 A CB -0.710 18.252 19.000 -0.062 0.000 0.810 119 A HN 0.722 nan 8.150 nan 0.000 0.446 120 S N 0.345 116.136 115.700 0.152 0.000 2.383 120 S HA -0.146 4.324 4.470 0.000 0.000 0.229 120 S C 1.762 176.511 174.600 0.248 0.000 1.030 120 S CA 1.551 59.884 58.200 0.221 0.000 1.002 120 S CB -0.816 62.464 63.200 0.134 0.000 0.829 120 S HN 0.462 nan 8.310 nan 0.000 0.467 121 L N 0.809 122.158 121.223 0.210 0.000 2.265 121 L HA -0.036 4.304 4.340 0.000 0.000 0.215 121 L C 2.407 179.383 176.870 0.177 0.000 1.117 121 L CA 1.217 56.171 54.840 0.190 0.000 0.782 121 L CB -0.768 41.401 42.059 0.184 0.000 0.914 121 L HN 0.507 nan 8.230 nan 0.000 0.441 122 H N -1.788 117.241 119.070 -0.068 0.000 2.555 122 H HA 0.006 4.562 4.556 0.000 0.000 0.269 122 H C 1.318 176.324 175.328 -0.536 0.000 0.988 122 H CA 0.568 56.435 56.048 -0.302 0.000 1.178 122 H CB 0.372 29.888 29.762 -0.410 0.000 1.373 122 H HN 0.354 nan 8.280 nan 0.000 0.588 123 F N -0.319 119.659 119.950 0.048 0.000 2.667 123 F HA 0.427 4.954 4.527 0.000 0.000 0.288 123 F C 0.844 176.562 175.800 -0.137 0.000 1.086 123 F CA -0.024 57.945 58.000 -0.051 0.000 1.297 123 F CB 1.047 40.002 39.000 -0.076 0.000 1.059 123 F HN -0.041 nan 8.300 nan 0.000 0.624 124 A N 0.431 123.280 122.820 0.050 0.000 2.589 124 A HA 0.616 4.936 4.320 0.000 0.000 0.296 124 A C -2.795 174.814 177.584 0.042 0.000 1.062 124 A CA -1.440 50.551 52.037 -0.077 0.000 0.686 124 A CB 0.665 19.428 19.000 -0.394 0.000 1.282 124 A HN -0.181 nan 8.150 nan 0.000 0.404 125 P HA 0.100 nan 4.420 nan 0.000 0.270 125 P C 0.882 178.266 177.300 0.141 0.000 1.223 125 P CA -0.286 62.868 63.100 0.090 0.000 0.785 125 P CB 0.666 32.415 31.700 0.081 0.000 0.923 126 L N 1.736 123.030 121.223 0.119 0.000 2.129 126 L HA -0.210 4.130 4.340 0.000 0.000 0.212 126 L C 2.313 179.264 176.870 0.135 0.000 1.087 126 L CA 1.898 56.813 54.840 0.125 0.000 0.757 126 L CB -1.271 40.849 42.059 0.101 0.000 0.896 126 L HN 0.468 nan 8.230 nan 0.000 0.434 127 E N -1.064 119.213 120.200 0.129 0.000 2.265 127 E HA -0.263 4.087 4.350 0.000 0.000 0.196 127 E C 0.824 177.499 176.600 0.125 0.000 0.996 127 E CA 0.208 56.673 56.400 0.108 0.000 0.832 127 E CB -0.805 28.948 29.700 0.089 0.000 0.756 127 E HN 0.411 nan 8.360 nan 0.000 0.491 128 F N 4.325 124.299 119.950 0.039 0.000 2.495 128 F HA 0.176 4.703 4.527 0.000 0.000 0.365 128 F C -1.969 173.850 175.800 0.032 0.000 1.090 128 F CA -2.520 55.502 58.000 0.037 0.000 1.235 128 F CB 0.636 39.663 39.000 0.046 0.000 1.119 128 F HN -0.147 nan 8.300 nan 0.000 0.562 129 P HA 0.136 nan 4.420 nan 0.000 0.281 129 P C -1.134 176.171 177.300 0.007 0.000 1.252 129 P CA -0.362 62.648 63.100 -0.149 0.000 0.778 129 P CB 1.170 32.720 31.700 -0.249 0.000 0.895 130 A N 4.119 126.983 122.820 0.074 0.000 3.048 130 A HA 0.224 4.544 4.320 0.000 0.000 0.264 130 A C 0.330 177.940 177.584 0.042 0.000 1.796 130 A CA -0.269 51.824 52.037 0.093 0.000 1.445 130 A CB -1.014 18.022 19.000 0.061 0.000 1.074 130 A HN 0.472 nan 8.150 nan 0.000 0.621 131 V N 1.733 121.670 119.914 0.039 0.000 2.481 131 V HA 0.666 4.786 4.120 0.000 0.000 0.286 131 V C 0.663 176.784 176.094 0.046 0.000 1.042 131 V CA -0.199 62.112 62.300 0.019 0.000 0.928 131 V CB 1.316 33.126 31.823 -0.022 0.000 0.986 131 V HN 0.879 nan 8.190 nan 0.000 0.462 132 A N 4.318 127.163 122.820 0.042 0.000 2.351 132 A HA 0.379 4.699 4.320 0.000 0.000 0.257 132 A C 0.078 177.707 177.584 0.075 0.000 1.087 132 A CA -0.227 51.841 52.037 0.050 0.000 0.798 132 A CB 0.157 19.178 19.000 0.036 0.000 1.033 132 A HN 1.032 nan 8.150 nan 0.000 0.488 133 D N 0.316 120.763 120.400 0.078 0.000 2.424 133 D HA 0.087 4.727 4.640 0.000 0.000 0.244 133 D C 0.693 177.063 176.300 0.116 0.000 1.134 133 D CA 0.069 54.131 54.000 0.103 0.000 0.881 133 D CB 0.143 40.995 40.800 0.087 0.000 1.191 133 D HN 0.414 nan 8.370 nan 0.000 0.445 134 F N 2.872 122.831 119.950 0.015 0.000 2.134 134 F HA -0.109 4.418 4.527 0.000 0.000 0.299 134 F C 1.813 177.618 175.800 0.010 0.000 1.097 134 F CA 1.361 59.367 58.000 0.009 0.000 1.264 134 F CB 0.153 39.156 39.000 0.006 0.000 1.001 134 F HN 0.532 nan 8.300 nan 0.000 0.479 135 E N -0.549 119.632 120.200 -0.030 0.000 2.072 135 E HA -0.211 4.139 4.350 0.000 0.000 0.191 135 E C 2.327 178.845 176.600 -0.137 0.000 0.985 135 E CA 1.427 57.755 56.400 -0.120 0.000 0.801 135 E CB -0.439 29.268 29.700 0.013 0.000 0.750 135 E HN 0.449 nan 8.360 nan 0.000 0.452 136 C N 0.464 119.724 119.300 -0.067 0.000 2.446 136 C HA -0.090 4.370 4.460 0.000 0.000 0.277 136 C C 2.868 177.809 174.990 -0.083 0.000 1.275 136 C CA 1.053 60.041 59.018 -0.050 0.000 1.727 136 C CB -0.891 26.850 27.740 0.000 0.000 2.010 136 C HN 0.501 nan 8.230 nan 0.000 0.486 137 T N 0.702 115.192 114.554 -0.106 0.000 2.746 137 T HA -0.161 4.189 4.350 0.000 0.000 0.267 137 T C 1.805 176.395 174.700 -0.184 0.000 1.039 137 T CA 2.177 64.208 62.100 -0.116 0.000 1.142 137 T CB -0.546 68.270 68.868 -0.086 0.000 0.866 137 T HN 0.593 nan 8.240 nan 0.000 0.444 138 T N 2.114 116.467 114.554 -0.335 0.000 2.684 138 T HA -0.070 4.280 4.350 0.000 0.000 0.267 138 T C 2.411 177.000 174.700 -0.185 0.000 1.036 138 T CA 1.258 63.155 62.100 -0.338 0.000 1.148 138 T CB -0.613 67.933 68.868 -0.537 0.000 0.863 138 T HN 0.441 nan 8.240 nan 0.000 0.436 139 A N 0.974 123.702 122.820 -0.153 0.000 1.933 139 A HA 0.006 4.326 4.320 0.000 0.000 0.218 139 A C 2.308 179.847 177.584 -0.074 0.000 1.175 139 A CA 1.239 53.218 52.037 -0.095 0.000 0.628 139 A CB -0.815 18.140 19.000 -0.075 0.000 0.814 139 A HN 0.473 nan 8.150 nan 0.000 0.444 140 L N -0.813 120.367 121.223 -0.072 0.000 2.056 140 L HA -0.126 4.214 4.340 0.000 0.000 0.207 140 L C 2.518 179.359 176.870 -0.049 0.000 1.078 140 L CA 0.887 55.697 54.840 -0.051 0.000 0.749 140 L CB -0.446 41.590 42.059 -0.038 0.000 0.901 140 L HN 0.234 nan 8.230 nan 0.000 0.433 141 V N -0.495 119.382 119.914 -0.061 0.000 2.343 141 V HA -0.230 3.890 4.120 0.000 0.000 0.247 141 V C 2.527 178.591 176.094 -0.050 0.000 1.051 141 V CA 1.561 63.829 62.300 -0.052 0.000 1.036 141 V CB -0.439 31.348 31.823 -0.060 0.000 0.654 141 V HN 0.417 nan 8.190 nan 0.000 0.451 142 E N 0.293 120.457 120.200 -0.060 0.000 2.106 142 E HA -0.129 4.221 4.350 0.000 0.000 0.192 142 E C 2.349 178.921 176.600 -0.045 0.000 0.984 142 E CA 1.425 57.794 56.400 -0.051 0.000 0.806 142 E CB -0.481 29.186 29.700 -0.056 0.000 0.750 142 E HN 0.571 nan 8.360 nan 0.000 0.458 143 A N 1.419 124.209 122.820 -0.049 0.000 1.930 143 A HA -0.041 4.279 4.320 0.000 0.000 0.217 143 A C 2.405 179.957 177.584 -0.052 0.000 1.175 143 A CA 1.845 53.852 52.037 -0.050 0.000 0.627 143 A CB -0.479 18.490 19.000 -0.051 0.000 0.815 143 A HN 0.254 nan 8.150 nan 0.000 0.443 144 A N -0.452 122.342 122.820 -0.043 0.000 1.933 144 A HA 0.059 4.380 4.320 0.000 0.000 0.218 144 A C 2.352 179.922 177.584 -0.023 0.000 1.175 144 A CA 2.566 54.584 52.037 -0.031 0.000 0.628 144 A CB -0.782 18.208 19.000 -0.017 0.000 0.814 144 A HN 0.673 nan 8.150 nan 0.000 0.444 145 K N -0.630 119.753 120.400 -0.027 0.000 2.217 145 K HA 0.040 4.360 4.320 0.000 0.000 0.202 145 K C 2.316 178.903 176.600 -0.022 0.000 1.051 145 K CA 1.723 57.997 56.287 -0.022 0.000 0.952 145 K CB -1.078 31.407 32.500 -0.024 0.000 0.736 145 K HN 0.476 nan 8.250 nan 0.000 0.453 146 S N 0.597 116.278 115.700 -0.031 0.000 2.345 146 S HA -0.083 4.387 4.470 0.000 0.000 0.220 146 S C 2.042 176.620 174.600 -0.036 0.000 1.031 146 S CA 1.510 59.691 58.200 -0.033 0.000 0.996 146 S CB -0.361 62.816 63.200 -0.038 0.000 0.882 146 S HN 0.705 nan 8.310 nan 0.000 0.445 147 I N -0.908 119.628 120.570 -0.056 0.000 3.251 147 I HA 0.407 4.577 4.170 0.000 0.000 0.277 147 I C 0.781 176.878 176.117 -0.034 0.000 1.268 147 I CA 0.562 61.817 61.300 -0.076 0.000 1.449 147 I CB -0.506 37.398 38.000 -0.160 0.000 1.083 147 I HN 0.325 nan 8.210 nan 0.000 0.464 148 G N 1.113 109.914 108.800 0.001 0.000 3.421 148 G HA2 0.313 4.273 3.960 0.000 0.000 0.656 148 G HA3 0.313 4.273 3.960 0.000 0.000 0.656 148 G C -0.504 174.494 174.900 0.163 0.000 1.007 148 G CA -0.313 44.819 45.100 0.054 0.000 0.811 148 G HN 1.174 nan 8.290 nan 0.000 0.433 149 A N 1.960 124.854 122.820 0.123 0.000 2.604 149 A HA 0.924 5.244 4.320 0.000 0.000 0.295 149 A C 0.071 177.670 177.584 0.025 0.000 1.067 149 A CA 0.082 52.213 52.037 0.156 0.000 0.683 149 A CB 1.280 20.425 19.000 0.242 0.000 1.281 149 A HN 1.555 nan 8.150 nan 0.000 0.407 150 T N 2.819 117.363 114.554 -0.015 0.000 2.775 150 T HA 0.461 4.811 4.350 0.000 0.000 0.287 150 T C -0.003 174.608 174.700 -0.149 0.000 0.909 150 T CA 0.547 62.597 62.100 -0.084 0.000 1.081 150 T CB -0.335 68.505 68.868 -0.048 0.000 0.891 150 T HN 0.593 nan 8.240 nan 0.000 0.544 151 T N 4.617 119.031 114.554 -0.234 0.000 2.823 151 T HA 0.398 4.748 4.350 0.000 0.000 0.279 151 T C -0.417 174.041 174.700 -0.403 0.000 0.998 151 T CA -0.810 61.167 62.100 -0.205 0.000 0.994 151 T CB 0.900 69.719 68.868 -0.082 0.000 0.960 151 T HN 0.529 nan 8.240 nan 0.000 0.448 152 H N 0.985 120.075 119.070 0.033 0.000 2.538 152 H HA 0.544 5.100 4.556 0.000 0.000 0.353 152 H C -0.944 174.400 175.328 0.028 0.000 1.109 152 H CA -0.597 55.478 56.048 0.044 0.000 1.192 152 H CB 1.827 31.626 29.762 0.061 0.000 1.555 152 H HN 0.285 nan 8.280 nan 0.000 0.518 153 V N 2.064 122.056 119.914 0.131 0.000 2.417 153 V HA 0.736 4.856 4.120 0.000 0.000 0.291 153 V C 0.590 176.728 176.094 0.073 0.000 1.024 153 V CA -0.257 62.088 62.300 0.075 0.000 0.861 153 V CB 1.286 33.134 31.823 0.042 0.000 0.985 153 V HN 1.103 nan 8.190 nan 0.000 0.436 154 G N 2.995 111.824 108.800 0.049 0.000 2.399 154 G HA2 0.389 4.349 3.960 0.000 0.000 0.256 154 G HA3 0.389 4.349 3.960 0.000 0.000 0.256 154 G C -1.384 173.518 174.900 0.004 0.000 1.236 154 G CA -0.388 44.731 45.100 0.032 0.000 0.914 154 G HN 0.545 nan 8.290 nan 0.000 0.482 155 V N 0.827 120.733 119.914 -0.014 0.000 2.607 155 V HA 0.637 4.757 4.120 0.000 0.000 0.289 155 V C 0.282 176.324 176.094 -0.087 0.000 1.053 155 V CA -0.085 62.186 62.300 -0.048 0.000 0.996 155 V CB 1.306 33.097 31.823 -0.053 0.000 0.995 155 V HN 0.756 nan 8.190 nan 0.000 0.476 156 T N 3.480 117.969 114.554 -0.108 0.000 2.829 156 T HA 0.636 4.986 4.350 0.000 0.000 0.280 156 T C -0.043 174.530 174.700 -0.211 0.000 0.999 156 T CA -0.280 61.736 62.100 -0.141 0.000 0.983 156 T CB 1.616 70.435 68.868 -0.081 0.000 0.968 156 T HN 0.920 nan 8.240 nan 0.000 0.446 157 A N 2.391 125.029 122.820 -0.303 0.000 2.302 157 A HA 0.593 4.913 4.320 0.000 0.000 0.295 157 A C 0.413 177.939 177.584 -0.096 0.000 1.235 157 A CA -0.413 51.410 52.037 -0.357 0.000 0.876 157 A CB 0.277 18.886 19.000 -0.651 0.000 1.133 157 A HN 0.627 nan 8.150 nan 0.000 0.533 158 S N 2.195 117.852 115.700 -0.071 0.000 2.461 158 S HA 0.498 4.968 4.470 0.000 0.000 0.322 158 S C -0.012 174.605 174.600 0.028 0.000 1.063 158 S CA -0.318 57.881 58.200 -0.002 0.000 1.120 158 S CB 0.286 63.478 63.200 -0.013 0.000 0.968 158 S HN 0.904 nan 8.310 nan 0.000 0.467 159 S N 3.191 118.911 115.700 0.034 0.000 2.509 159 S HA 0.357 4.827 4.470 0.000 0.000 0.297 159 S C 0.453 175.042 174.600 -0.018 0.000 1.118 159 S CA -0.624 57.577 58.200 0.000 0.000 1.074 159 S CB 1.192 64.335 63.200 -0.095 0.000 1.038 159 S HN 0.707 nan 8.310 nan 0.000 0.498 160 D N 1.844 122.237 120.400 -0.012 0.000 2.363 160 D HA 0.107 4.747 4.640 0.000 0.000 0.220 160 D C 0.720 177.006 176.300 -0.023 0.000 0.994 160 D CA 0.829 54.827 54.000 -0.004 0.000 0.890 160 D CB 0.207 41.020 40.800 0.022 0.000 0.906 160 D HN 0.709 nan 8.370 nan 0.000 0.530 161 T N -3.949 110.558 114.554 -0.079 0.000 2.916 161 T HA 0.288 4.638 4.350 0.000 0.000 0.292 161 T C 0.516 175.162 174.700 -0.090 0.000 1.055 161 T CA -0.876 61.193 62.100 -0.051 0.000 1.009 161 T CB 1.245 70.070 68.868 -0.071 0.000 1.118 161 T HN -0.130 nan 8.240 nan 0.000 0.497 162 F N 0.007 119.843 119.950 -0.190 0.000 2.335 162 F HA 0.196 4.723 4.527 0.000 0.000 0.296 162 F C 1.024 176.511 175.800 -0.522 0.000 1.091 162 F CA 0.741 58.512 58.000 -0.381 0.000 1.399 162 F CB -0.061 38.653 39.000 -0.477 0.000 1.067 162 F HN 0.684 nan 8.300 nan 0.000 0.520 163 Y N 0.485 120.746 120.300 -0.064 0.000 2.344 163 Y HA 0.154 4.705 4.550 0.000 0.000 0.261 163 Y C -0.470 175.263 175.900 -0.279 0.000 1.080 163 Y CA 0.400 58.421 58.100 -0.132 0.000 1.151 163 Y CB -1.927 36.536 38.460 0.004 0.000 1.059 163 Y HN -0.220 nan 8.280 nan 0.000 0.490 164 P HA -0.088 nan 4.420 nan 0.000 0.217 164 P C 1.490 178.532 177.300 -0.431 0.000 1.150 164 P CA 2.187 65.152 63.100 -0.224 0.000 0.832 164 P CB -0.211 31.409 31.700 -0.133 0.000 0.787 165 G N -0.123 108.306 108.800 -0.617 0.000 2.509 165 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 165 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 165 G C 1.315 175.827 174.900 -0.646 0.000 1.124 165 G CA 0.264 44.760 45.100 -1.006 0.000 0.776 165 G HN 0.378 nan 8.290 nan 0.000 0.547 166 Q N -0.506 118.876 119.800 -0.697 0.000 2.188 166 Q HA 0.207 4.547 4.340 0.000 0.000 0.212 166 Q C -0.085 175.589 176.000 -0.543 0.000 0.846 166 Q CA -0.315 54.814 55.803 -1.125 0.000 0.989 166 Q CB 0.534 28.464 28.738 -1.347 0.000 1.114 166 Q HN 0.515 nan 8.270 nan 0.000 0.488 167 E N 1.706 121.723 120.200 -0.306 0.000 2.228 167 E HA -0.232 4.118 4.350 0.000 0.000 0.213 167 E C -0.814 175.658 176.600 -0.212 0.000 1.282 167 E CA 0.249 56.526 56.400 -0.205 0.000 0.707 167 E CB -0.376 29.349 29.700 0.042 0.000 1.150 167 E HN 0.341 nan 8.360 nan 0.000 0.362 168 R N 0.082 120.430 120.500 -0.253 0.000 2.297 168 R HA 0.190 4.530 4.340 0.000 0.000 0.308 168 R C 0.303 176.512 176.300 -0.152 0.000 1.029 168 R CA -0.118 55.929 56.100 -0.088 0.000 0.929 168 R CB 0.500 30.803 30.300 0.005 0.000 1.046 168 R HN 0.205 nan 8.270 nan 0.000 0.461 169 Y N 0.147 120.485 120.300 0.064 0.000 2.442 169 Y HA -0.011 4.539 4.550 0.000 0.000 0.250 169 Y C 0.742 176.674 175.900 0.053 0.000 1.113 169 Y CA -0.235 57.895 58.100 0.051 0.000 1.273 169 Y CB 0.513 38.992 38.460 0.031 0.000 1.138 169 Y HN 0.545 nan 8.280 nan 0.000 0.522 170 D N 1.421 121.944 120.400 0.204 0.000 2.767 170 D HA 0.022 4.662 4.640 0.000 0.000 0.231 170 D C 0.195 176.562 176.300 0.112 0.000 1.105 170 D CA 0.291 54.382 54.000 0.152 0.000 1.024 170 D CB -0.466 40.430 40.800 0.159 0.000 1.123 170 D HN 0.238 nan 8.370 nan 0.000 0.470 171 T N -3.824 110.764 114.554 0.058 0.000 2.831 171 T HA 0.217 4.567 4.350 0.000 0.000 0.287 171 T C 0.859 175.566 174.700 0.011 0.000 1.070 171 T CA -0.975 61.109 62.100 -0.027 0.000 1.010 171 T CB 1.124 69.950 68.868 -0.070 0.000 1.264 171 T HN 0.097 nan 8.240 nan 0.000 0.532 172 Y N 1.412 121.646 120.300 -0.110 0.000 2.128 172 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 172 Y C 2.787 178.666 175.900 -0.035 0.000 1.154 172 Y CA 2.695 60.753 58.100 -0.070 0.000 1.149 172 Y CB -0.326 38.083 38.460 -0.086 0.000 0.976 172 Y HN 0.749 nan 8.280 nan 0.000 0.505 173 S N -0.970 114.647 115.700 -0.138 0.000 2.425 173 S HA 0.115 4.585 4.470 0.000 0.000 0.225 173 S C 1.864 176.404 174.600 -0.100 0.000 1.024 173 S CA 0.682 58.769 58.200 -0.188 0.000 0.951 173 S CB -0.563 62.619 63.200 -0.030 0.000 0.796 173 S HN 1.014 nan 8.310 nan 0.000 0.498 174 G N 1.982 110.768 108.800 -0.024 0.000 2.155 174 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 174 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 174 G C 0.017 175.007 174.900 0.150 0.000 0.983 174 G CA 0.456 45.595 45.100 0.065 0.000 0.676 174 G HN 1.033 nan 8.290 nan 0.000 0.528 175 R N -1.450 119.099 120.500 0.081 0.000 2.803 175 R HA 0.831 5.171 4.340 0.000 0.000 0.276 175 R C -1.030 175.271 176.300 0.001 0.000 0.978 175 R CA -1.047 55.117 56.100 0.106 0.000 0.939 175 R CB 2.246 32.588 30.300 0.071 0.000 1.179 175 R HN 0.241 nan 8.270 nan 0.000 0.472 176 V N 2.662 122.587 119.914 0.018 0.000 2.588 176 V HA 0.255 4.375 4.120 0.000 0.000 0.304 176 V C -0.059 176.088 176.094 0.088 0.000 1.042 176 V CA -1.069 61.203 62.300 -0.047 0.000 0.877 176 V CB 1.847 33.521 31.823 -0.249 0.000 0.996 176 V HN 0.695 nan 8.190 nan 0.000 0.425 177 V N 5.981 125.971 119.914 0.126 0.000 2.928 177 V HA 0.018 4.138 4.120 0.000 0.000 0.307 177 V C 1.889 178.084 176.094 0.169 0.000 1.105 177 V CA 0.738 63.134 62.300 0.159 0.000 1.223 177 V CB 0.797 32.742 31.823 0.203 0.000 0.930 177 V HN 0.971 nan 8.190 nan 0.000 0.499 178 R N 3.156 123.729 120.500 0.121 0.000 2.134 178 R HA -0.271 4.069 4.340 0.000 0.000 0.248 178 R C 1.967 178.301 176.300 0.058 0.000 1.143 178 R CA 2.758 58.908 56.100 0.084 0.000 0.957 178 R CB -0.565 29.772 30.300 0.062 0.000 0.867 178 R HN 1.000 nan 8.270 nan 0.000 0.441 179 H N -1.098 117.944 119.070 -0.046 0.000 2.387 179 H HA -0.142 4.414 4.556 0.000 0.000 0.299 179 H C 1.110 176.230 175.328 -0.345 0.000 1.099 179 H CA 2.296 58.211 56.048 -0.222 0.000 1.315 179 H CB -0.115 29.453 29.762 -0.324 0.000 1.380 179 H HN 0.247 nan 8.280 nan 0.000 0.513 180 F N -0.198 119.782 119.950 0.049 0.000 2.695 180 F HA 0.208 4.735 4.527 0.000 0.000 0.303 180 F C 0.818 176.605 175.800 -0.021 0.000 1.091 180 F CA -0.294 57.708 58.000 0.003 0.000 1.300 180 F CB 0.390 39.434 39.000 0.074 0.000 1.071 180 F HN -0.179 nan 8.300 nan 0.000 0.578 181 K N 1.002 121.473 120.400 0.118 0.000 2.412 181 K HA 0.176 4.496 4.320 0.000 0.000 0.284 181 K C 1.074 177.694 176.600 0.034 0.000 1.046 181 K CA 0.846 57.203 56.287 0.117 0.000 0.999 181 K CB 0.436 33.000 32.500 0.108 0.000 0.941 181 K HN 0.414 nan 8.250 nan 0.000 0.474 182 G N 2.204 111.043 108.800 0.066 0.000 2.148 182 G HA2 -0.341 3.619 3.960 0.000 0.000 0.254 182 G HA3 -0.341 3.619 3.960 0.000 0.000 0.254 182 G C 0.914 175.742 174.900 -0.119 0.000 0.981 182 G CA 0.924 46.015 45.100 -0.014 0.000 0.670 182 G HN 0.657 nan 8.290 nan 0.000 0.528 183 S N -0.832 114.798 115.700 -0.115 0.000 2.387 183 S HA 0.068 4.538 4.470 0.000 0.000 0.226 183 S C 2.251 176.592 174.600 -0.431 0.000 1.026 183 S CA 1.539 59.520 58.200 -0.365 0.000 0.972 183 S CB -0.253 62.893 63.200 -0.090 0.000 0.814 183 S HN 0.601 nan 8.310 nan 0.000 0.477 184 M N 1.495 121.106 119.600 0.019 0.000 2.086 184 M HA -0.117 4.363 4.480 0.000 0.000 0.261 184 M C 2.392 178.716 176.300 0.040 0.000 1.067 184 M CA 2.021 57.435 55.300 0.190 0.000 1.116 184 M CB -0.271 32.501 32.600 0.288 0.000 1.348 184 M HN 0.466 nan 8.290 nan 0.000 0.407 185 E N -0.217 119.972 120.200 -0.018 0.000 2.118 185 E HA -0.291 4.059 4.350 0.000 0.000 0.195 185 E C 1.764 178.312 176.600 -0.085 0.000 0.992 185 E CA 1.695 58.075 56.400 -0.034 0.000 0.804 185 E CB 0.035 29.714 29.700 -0.035 0.000 0.741 185 E HN 0.534 nan 8.360 nan 0.000 0.458 186 E N -0.175 119.891 120.200 -0.224 0.000 2.047 186 E HA -0.175 4.175 4.350 0.000 0.000 0.191 186 E C 1.625 178.140 176.600 -0.141 0.000 0.987 186 E CA 1.741 57.965 56.400 -0.294 0.000 0.799 186 E CB -0.335 29.023 29.700 -0.570 0.000 0.752 186 E HN 0.397 nan 8.360 nan 0.000 0.449 187 W N 0.723 122.017 121.300 -0.010 0.000 2.358 187 W HA -0.167 4.493 4.660 0.000 0.000 0.303 187 W C 2.553 179.035 176.519 -0.062 0.000 1.208 187 W CA 0.572 57.888 57.345 -0.048 0.000 1.274 187 W CB -0.224 29.175 29.460 -0.102 0.000 1.138 187 W HN 0.175 nan 8.180 nan 0.000 0.515 188 Q N 0.417 120.305 119.800 0.148 0.000 2.061 188 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 188 Q C 2.504 178.540 176.000 0.060 0.000 0.984 188 Q CA 1.860 57.705 55.803 0.069 0.000 0.846 188 Q CB -0.627 28.134 28.738 0.040 0.000 0.902 188 Q HN 0.330 nan 8.270 nan 0.000 0.421 189 A N 0.351 123.197 122.820 0.044 0.000 2.015 189 A HA -0.116 4.204 4.320 0.000 0.000 0.219 189 A C 1.844 179.458 177.584 0.052 0.000 1.163 189 A CA 1.118 53.175 52.037 0.033 0.000 0.646 189 A CB -0.320 18.683 19.000 0.005 0.000 0.806 189 A HN 0.309 nan 8.150 nan 0.000 0.448 190 M N -1.283 118.371 119.600 0.089 0.000 2.561 190 M HA 0.160 4.640 4.480 0.000 0.000 0.238 190 M C 1.299 177.650 176.300 0.085 0.000 1.131 190 M CA 0.769 56.132 55.300 0.105 0.000 1.046 190 M CB 0.249 32.962 32.600 0.189 0.000 1.532 190 M HN 0.609 nan 8.290 nan 0.000 0.497 191 G N 0.634 109.478 108.800 0.074 0.000 2.143 191 G HA2 -0.205 3.755 3.960 0.000 0.000 0.249 191 G HA3 -0.205 3.755 3.960 0.000 0.000 0.249 191 G C 0.051 174.973 174.900 0.036 0.000 0.981 191 G CA -0.169 44.966 45.100 0.059 0.000 0.665 191 G HN 0.310 nan 8.290 nan 0.000 0.528 192 V N 1.807 121.738 119.914 0.028 0.000 2.599 192 V HA 0.175 4.295 4.120 0.000 0.000 0.300 192 V C 1.889 177.929 176.094 -0.088 0.000 1.034 192 V CA 1.075 63.346 62.300 -0.048 0.000 1.115 192 V CB 1.139 32.909 31.823 -0.087 0.000 0.934 192 V HN 0.412 nan 8.190 nan 0.000 0.485 193 M N 3.645 123.179 119.600 -0.109 0.000 2.193 193 M HA 0.075 4.555 4.480 0.000 0.000 0.265 193 M C 0.696 176.890 176.300 -0.177 0.000 1.071 193 M CA 1.427 56.647 55.300 -0.132 0.000 1.140 193 M CB -0.105 32.440 32.600 -0.092 0.000 1.369 193 M HN 0.985 nan 8.290 nan 0.000 0.423 194 N N -2.320 116.254 118.700 -0.211 0.000 3.046 194 N HA 0.284 5.024 4.740 0.000 0.000 0.243 194 N C -1.823 173.522 175.510 -0.274 0.000 1.452 194 N CA -0.934 51.994 53.050 -0.203 0.000 0.882 194 N CB 1.088 39.516 38.487 -0.098 0.000 1.425 194 N HN -0.040 nan 8.380 nan 0.000 0.517 195 Y N -0.389 119.858 120.300 -0.088 0.000 2.352 195 Y HA 0.447 4.997 4.550 0.000 0.000 0.339 195 Y C -0.210 175.633 175.900 -0.095 0.000 0.992 195 Y CA -0.381 57.653 58.100 -0.111 0.000 1.100 195 Y CB 1.715 40.087 38.460 -0.146 0.000 1.192 195 Y HN 0.835 nan 8.280 nan 0.000 0.458 196 E N 0.636 120.895 120.200 0.098 0.000 2.391 196 E HA 0.492 4.842 4.350 0.000 0.000 0.256 196 E C -0.928 175.696 176.600 0.039 0.000 0.975 196 E CA -0.792 55.640 56.400 0.053 0.000 0.881 196 E CB 1.173 30.894 29.700 0.035 0.000 1.728 196 E HN 0.529 nan 8.360 nan 0.000 0.446 197 M N -0.609 119.011 119.600 0.032 0.000 2.340 197 M HA 0.325 4.805 4.480 0.000 0.000 0.345 197 M C -0.145 176.165 176.300 0.017 0.000 1.008 197 M CA 0.266 55.581 55.300 0.024 0.000 0.987 197 M CB 0.679 33.301 32.600 0.037 0.000 1.598 197 M HN 0.530 nan 8.290 nan 0.000 0.569 198 E N -0.925 119.283 120.200 0.014 0.000 2.535 198 E HA 0.064 4.414 4.350 0.000 0.000 0.216 198 E C 1.779 178.376 176.600 -0.005 0.000 0.845 198 E CA 0.558 56.962 56.400 0.006 0.000 1.306 198 E CB 0.410 30.116 29.700 0.011 0.000 1.291 198 E HN 0.294 nan 8.360 nan 0.000 0.635 199 S N 0.922 116.621 115.700 -0.003 0.000 2.382 199 S HA -0.113 4.357 4.470 0.000 0.000 0.228 199 S C 2.229 176.821 174.600 -0.013 0.000 1.027 199 S CA 1.015 59.210 58.200 -0.009 0.000 0.991 199 S CB -0.296 62.900 63.200 -0.007 0.000 0.823 199 S HN 0.226 nan 8.310 nan 0.000 0.469 200 A N 1.748 124.565 122.820 -0.006 0.000 1.883 200 A HA -0.059 4.261 4.320 0.000 0.000 0.217 200 A C 2.462 180.050 177.584 0.006 0.000 1.186 200 A CA 2.253 54.294 52.037 0.007 0.000 0.624 200 A CB -1.750 17.260 19.000 0.017 0.000 0.822 200 A HN 0.576 nan 8.150 nan 0.000 0.444 201 T N -0.056 114.494 114.554 -0.006 0.000 2.674 201 T HA -0.126 4.224 4.350 0.000 0.000 0.265 201 T C 1.889 176.514 174.700 -0.125 0.000 1.039 201 T CA 1.541 63.622 62.100 -0.031 0.000 1.150 201 T CB -0.445 68.413 68.868 -0.016 0.000 0.864 201 T HN 0.366 nan 8.240 nan 0.000 0.427 202 L N 1.050 122.204 121.223 -0.115 0.000 1.989 202 L HA -0.031 4.309 4.340 0.000 0.000 0.211 202 L C 2.204 178.979 176.870 -0.158 0.000 1.071 202 L CA 1.741 56.478 54.840 -0.171 0.000 0.749 202 L CB -0.690 41.305 42.059 -0.107 0.000 0.890 202 L HN 0.250 nan 8.230 nan 0.000 0.431 203 L N -1.268 119.912 121.223 -0.071 0.000 2.093 203 L HA -0.175 4.165 4.340 0.000 0.000 0.208 203 L C 2.372 179.245 176.870 0.005 0.000 1.085 203 L CA 1.644 56.471 54.840 -0.021 0.000 0.755 203 L CB -1.142 40.925 42.059 0.013 0.000 0.904 203 L HN 0.321 nan 8.230 nan 0.000 0.435 204 T N 0.599 115.155 114.554 0.003 0.000 2.737 204 T HA -0.213 4.137 4.350 0.000 0.000 0.265 204 T C 1.864 176.489 174.700 -0.124 0.000 1.038 204 T CA 1.884 64.013 62.100 0.048 0.000 1.144 204 T CB -0.238 68.679 68.868 0.082 0.000 0.866 204 T HN 0.439 nan 8.240 nan 0.000 0.434 205 M N 0.226 119.619 119.600 -0.346 0.000 2.296 205 M HA -0.014 4.466 4.480 0.000 0.000 0.265 205 M C 2.136 178.176 176.300 -0.435 0.000 1.064 205 M CA 1.492 56.361 55.300 -0.719 0.000 1.109 205 M CB -0.973 30.740 32.600 -1.479 0.000 1.396 205 M HN 0.192 nan 8.290 nan 0.000 0.430 206 C N 1.214 120.345 119.300 -0.282 0.000 2.522 206 C HA 0.229 4.689 4.460 0.000 0.000 0.280 206 C C 3.239 178.212 174.990 -0.029 0.000 1.303 206 C CA 0.863 59.788 59.018 -0.155 0.000 1.709 206 C CB -1.023 26.647 27.740 -0.116 0.000 2.071 206 C HN 0.759 nan 8.230 nan 0.000 0.492 207 A N 1.016 123.858 122.820 0.036 0.000 2.067 207 A HA -0.103 4.217 4.320 0.000 0.000 0.219 207 A C 2.120 179.814 177.584 0.184 0.000 1.158 207 A CA 1.988 54.123 52.037 0.163 0.000 0.661 207 A CB -0.539 18.631 19.000 0.283 0.000 0.801 207 A HN 0.697 nan 8.150 nan 0.000 0.452 208 S N -1.986 113.704 115.700 -0.017 0.000 2.556 208 S HA 0.188 4.658 4.470 0.000 0.000 0.216 208 S C 0.932 175.485 174.600 -0.077 0.000 0.970 208 S CA 0.202 58.288 58.200 -0.189 0.000 0.912 208 S CB 0.106 62.965 63.200 -0.569 0.000 0.790 208 S HN 0.615 nan 8.310 nan 0.000 0.504 209 Q N 0.183 119.963 119.800 -0.033 0.000 2.093 209 Q HA 0.334 4.674 4.340 0.000 0.000 0.217 209 Q C 0.648 176.662 176.000 0.023 0.000 0.785 209 Q CA 0.097 55.896 55.803 -0.007 0.000 1.038 209 Q CB 1.135 29.856 28.738 -0.029 0.000 1.190 209 Q HN 0.649 nan 8.270 nan 0.000 0.468 210 G N 1.541 110.366 108.800 0.041 0.000 2.176 210 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 210 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 210 G C -0.169 174.772 174.900 0.068 0.000 1.024 210 G CA 0.175 45.309 45.100 0.057 0.000 0.755 210 G HN 0.236 nan 8.290 nan 0.000 0.507 211 L N -0.378 120.888 121.223 0.073 0.000 2.325 211 L HA 0.625 4.965 4.340 0.000 0.000 0.278 211 L C 0.993 177.940 176.870 0.128 0.000 1.023 211 L CA -1.103 53.812 54.840 0.125 0.000 0.811 211 L CB 1.377 43.533 42.059 0.161 0.000 1.249 211 L HN 0.055 nan 8.230 nan 0.000 0.431 212 R N 1.970 122.561 120.500 0.152 0.000 2.308 212 R HA 0.715 5.055 4.340 0.000 0.000 0.305 212 R C -0.631 175.771 176.300 0.170 0.000 1.053 212 R CA -0.403 55.773 56.100 0.127 0.000 0.957 212 R CB 1.346 31.698 30.300 0.087 0.000 1.022 212 R HN 0.709 nan 8.270 nan 0.000 0.461 213 A N 1.644 124.537 122.820 0.121 0.000 2.422 213 A HA 0.765 5.085 4.320 0.000 0.000 0.302 213 A C -0.637 176.990 177.584 0.072 0.000 1.041 213 A CA -0.656 51.451 52.037 0.118 0.000 0.708 213 A CB 2.116 21.157 19.000 0.068 0.000 1.257 213 A HN 0.760 nan 8.150 nan 0.000 0.414 214 G N 0.018 108.858 108.800 0.067 0.000 2.563 214 G HA2 0.661 4.621 3.960 0.000 0.000 0.302 214 G HA3 0.661 4.621 3.960 0.000 0.000 0.302 214 G C -1.135 173.785 174.900 0.034 0.000 1.301 214 G CA -0.564 44.557 45.100 0.035 0.000 0.965 214 G HN 1.026 nan 8.290 nan 0.000 0.480 215 M N 2.112 121.724 119.600 0.019 0.000 2.213 215 M HA 0.702 5.182 4.480 0.000 0.000 0.286 215 M C -1.804 174.504 176.300 0.013 0.000 1.008 215 M CA -0.807 54.504 55.300 0.018 0.000 0.937 215 M CB 1.976 34.584 32.600 0.013 0.000 1.600 215 M HN 0.617 nan 8.290 nan 0.000 0.450 216 V N 4.179 124.102 119.914 0.015 0.000 2.841 216 V HA 1.040 5.160 4.120 0.000 0.000 0.310 216 V C -1.603 174.503 176.094 0.021 0.000 1.090 216 V CA 0.063 62.372 62.300 0.016 0.000 0.930 216 V CB 1.994 33.823 31.823 0.010 0.000 1.014 216 V HN 1.164 nan 8.190 nan 0.000 0.425 217 A N 3.719 126.555 122.820 0.026 0.000 2.549 217 A HA 0.892 5.212 4.320 0.000 0.000 0.297 217 A C -0.282 177.324 177.584 0.037 0.000 1.061 217 A CA -0.117 51.937 52.037 0.028 0.000 0.690 217 A CB 1.877 20.891 19.000 0.023 0.000 1.287 217 A HN 1.527 nan 8.150 nan 0.000 0.402 218 G N 0.232 109.055 108.800 0.037 0.000 2.332 218 G HA2 0.523 4.483 3.960 0.000 0.000 0.310 218 G HA3 0.523 4.483 3.960 0.000 0.000 0.310 218 G C -0.482 174.437 174.900 0.031 0.000 1.123 218 G CA -0.350 44.775 45.100 0.042 0.000 0.873 218 G HN 0.915 nan 8.290 nan 0.000 0.460 219 V N 3.919 123.850 119.914 0.027 0.000 2.439 219 V HA 0.095 4.215 4.120 0.000 0.000 0.271 219 V C 1.288 177.390 176.094 0.013 0.000 1.040 219 V CA 0.118 62.427 62.300 0.015 0.000 1.002 219 V CB 0.470 32.297 31.823 0.006 0.000 1.000 219 V HN 0.771 nan 8.190 nan 0.000 0.477 220 I N 2.980 123.560 120.570 0.017 0.000 4.070 220 I HA 0.465 4.635 4.170 0.000 0.000 0.328 220 I C 0.282 176.410 176.117 0.019 0.000 1.298 220 I CA 0.341 61.651 61.300 0.018 0.000 1.173 220 I CB 0.849 38.864 38.000 0.025 0.000 1.051 220 I HN 0.391 nan 8.210 nan 0.000 0.409 221 V N 1.604 121.528 119.914 0.017 0.000 2.971 221 V HA 0.454 4.574 4.120 0.000 0.000 0.309 221 V C -1.527 174.567 176.094 0.000 0.000 1.130 221 V CA -0.586 61.722 62.300 0.014 0.000 0.964 221 V CB 2.457 34.296 31.823 0.028 0.000 1.029 221 V HN 0.328 nan 8.190 nan 0.000 0.427 222 N N 4.210 122.908 118.700 -0.004 0.000 2.443 222 N HA 0.378 5.118 4.740 0.000 0.000 0.269 222 N C 0.673 176.183 175.510 -0.001 0.000 0.985 222 N CA -0.583 52.458 53.050 -0.016 0.000 0.921 222 N CB 1.792 40.261 38.487 -0.031 0.000 1.195 222 N HN 0.528 nan 8.380 nan 0.000 0.492 223 R N 0.909 121.413 120.500 0.007 0.000 2.237 223 R HA -0.039 4.301 4.340 0.000 0.000 0.219 223 R C 1.359 177.675 176.300 0.027 0.000 1.080 223 R CA 1.089 57.206 56.100 0.027 0.000 0.995 223 R CB -0.574 29.762 30.300 0.061 0.000 0.875 223 R HN 0.679 nan 8.270 nan 0.000 0.462 224 T N -1.879 112.682 114.554 0.011 0.000 3.088 224 T HA -0.032 4.318 4.350 0.000 0.000 0.259 224 T C 1.621 176.327 174.700 0.009 0.000 1.122 224 T CA 0.599 62.706 62.100 0.010 0.000 1.095 224 T CB 0.178 69.045 68.868 -0.002 0.000 0.930 224 T HN 0.406 nan 8.240 nan 0.000 0.508 225 Q N 0.293 120.097 119.800 0.008 0.000 2.360 225 Q HA 0.218 4.558 4.340 0.000 0.000 0.261 225 Q C 0.563 176.571 176.000 0.013 0.000 0.802 225 Q CA -0.381 55.428 55.803 0.009 0.000 0.983 225 Q CB 0.359 29.099 28.738 0.003 0.000 1.211 225 Q HN 0.710 nan 8.270 nan 0.000 0.523 226 Q N -0.727 119.082 119.800 0.016 0.000 2.565 226 Q HA 0.529 4.869 4.340 0.000 0.000 0.294 226 Q C -0.434 175.583 176.000 0.028 0.000 1.005 226 Q CA -0.535 55.280 55.803 0.021 0.000 0.771 226 Q CB 1.797 30.546 28.738 0.017 0.000 1.486 226 Q HN -0.011 nan 8.270 nan 0.000 0.422 227 E N 0.539 120.760 120.200 0.036 0.000 2.502 227 E HA 0.307 4.657 4.350 0.000 0.000 0.206 227 E C -0.650 175.985 176.600 0.057 0.000 0.821 227 E CA 0.090 56.519 56.400 0.048 0.000 1.354 227 E CB 0.764 30.500 29.700 0.061 0.000 1.336 227 E HN 0.628 nan 8.360 nan 0.000 0.675 228 I N 3.509 124.107 120.570 0.048 0.000 2.307 228 I HA 0.365 4.535 4.170 0.000 0.000 0.289 228 I C -2.100 174.037 176.117 0.033 0.000 1.021 228 I CA -1.943 59.384 61.300 0.045 0.000 1.224 228 I CB 1.293 39.318 38.000 0.041 0.000 1.376 228 I HN 0.080 nan 8.210 nan 0.000 0.470 229 P HA 0.292 nan 4.420 nan 0.000 0.293 229 P C -0.963 176.347 177.300 0.017 0.000 1.304 229 P CA -0.840 62.274 63.100 0.023 0.000 0.767 229 P CB 0.530 32.245 31.700 0.025 0.000 1.247 230 N N -1.050 117.656 118.700 0.011 0.000 2.438 230 N HA 0.424 5.164 4.740 0.000 0.000 0.282 230 N C -0.296 175.218 175.510 0.006 0.000 1.037 230 N CA -0.516 52.539 53.050 0.008 0.000 0.942 230 N CB 0.489 38.978 38.487 0.004 0.000 1.136 230 N HN 0.375 nan 8.380 nan 0.000 0.481 231 A N 3.064 125.887 122.820 0.004 0.000 2.916 231 A HA 0.140 4.460 4.320 0.000 0.000 0.254 231 A C 0.810 178.394 177.584 -0.000 0.000 1.544 231 A CA 0.038 52.076 52.037 0.002 0.000 1.224 231 A CB -0.562 18.438 19.000 0.001 0.000 1.012 231 A HN 0.867 nan 8.150 nan 0.000 0.636 232 E N -1.789 118.411 120.200 -0.000 0.000 2.527 232 E HA -0.058 4.292 4.350 0.000 0.000 0.211 232 E C 1.116 177.715 176.600 -0.002 0.000 1.031 232 E CA 0.970 57.369 56.400 -0.002 0.000 1.654 232 E CB -0.037 29.663 29.700 -0.002 0.000 2.873 232 E HN 0.448 nan 8.360 nan 0.000 1.109 233 T N 1.657 116.210 114.554 -0.002 0.000 2.867 233 T HA -0.012 4.338 4.350 0.000 0.000 0.268 233 T C 1.933 176.632 174.700 -0.002 0.000 1.057 233 T CA 1.066 63.163 62.100 -0.005 0.000 1.136 233 T CB -0.073 68.791 68.868 -0.006 0.000 0.874 233 T HN 0.112 nan 8.240 nan 0.000 0.466 234 M N 1.163 120.764 119.600 0.002 0.000 2.086 234 M HA -0.126 4.354 4.480 0.000 0.000 0.261 234 M C 3.000 179.303 176.300 0.005 0.000 1.067 234 M CA 2.045 57.348 55.300 0.005 0.000 1.116 234 M CB -0.402 32.201 32.600 0.005 0.000 1.348 234 M HN 0.354 nan 8.290 nan 0.000 0.407 235 K N 0.061 120.462 120.400 0.002 0.000 2.103 235 K HA -0.128 4.192 4.320 0.000 0.000 0.204 235 K C 1.547 178.152 176.600 0.008 0.000 1.052 235 K CA 1.461 57.748 56.287 0.001 0.000 0.945 235 K CB -0.961 31.537 32.500 -0.004 0.000 0.722 235 K HN 0.566 nan 8.250 nan 0.000 0.443 236 Q N -0.282 119.523 119.800 0.009 0.000 2.123 236 Q HA -0.070 4.270 4.340 0.000 0.000 0.199 236 Q C 2.318 178.338 176.000 0.033 0.000 0.966 236 Q CA 1.774 57.587 55.803 0.018 0.000 0.845 236 Q CB -0.002 28.738 28.738 0.003 0.000 0.907 236 Q HN 0.638 nan 8.270 nan 0.000 0.439 237 T N 0.801 115.366 114.554 0.019 0.000 2.777 237 T HA -0.173 4.177 4.350 0.000 0.000 0.266 237 T C 1.600 176.337 174.700 0.062 0.000 1.040 237 T CA 1.224 63.343 62.100 0.030 0.000 1.141 237 T CB -0.136 68.739 68.868 0.011 0.000 0.868 237 T HN 0.352 nan 8.240 nan 0.000 0.444 238 E N 0.912 121.135 120.200 0.038 0.000 2.058 238 E HA -0.148 4.202 4.350 0.000 0.000 0.194 238 E C 2.273 178.893 176.600 0.033 0.000 0.997 238 E CA 1.351 57.768 56.400 0.029 0.000 0.801 238 E CB -0.053 29.652 29.700 0.009 0.000 0.746 238 E HN 0.375 nan 8.360 nan 0.000 0.450 239 S N -0.502 115.220 115.700 0.038 0.000 2.382 239 S HA -0.177 4.293 4.470 0.000 0.000 0.228 239 S C 1.684 176.313 174.600 0.048 0.000 1.027 239 S CA 1.309 59.528 58.200 0.030 0.000 0.991 239 S CB -0.397 62.821 63.200 0.030 0.000 0.823 239 S HN 0.403 nan 8.310 nan 0.000 0.469 240 H N 1.423 120.486 119.070 -0.013 0.000 2.357 240 H HA 0.151 4.707 4.556 0.000 0.000 0.301 240 H C 2.169 177.490 175.328 -0.011 0.000 1.082 240 H CA 1.418 57.459 56.048 -0.011 0.000 1.342 240 H CB -0.356 29.401 29.762 -0.007 0.000 1.389 240 H HN 0.358 nan 8.280 nan 0.000 0.511 241 A N -0.377 122.498 122.820 0.092 0.000 1.930 241 A HA -0.076 4.244 4.320 0.000 0.000 0.217 241 A C 2.567 180.146 177.584 -0.008 0.000 1.175 241 A CA 1.375 53.434 52.037 0.037 0.000 0.627 241 A CB -0.708 18.320 19.000 0.046 0.000 0.815 241 A HN 0.304 nan 8.150 nan 0.000 0.443 242 V N -0.059 119.848 119.914 -0.012 0.000 2.427 242 V HA -0.238 3.882 4.120 0.000 0.000 0.248 242 V C 2.497 178.562 176.094 -0.050 0.000 1.051 242 V CA 2.356 64.639 62.300 -0.028 0.000 1.048 242 V CB -0.553 31.252 31.823 -0.030 0.000 0.666 242 V HN 0.625 nan 8.190 nan 0.000 0.456 243 K N -0.137 120.218 120.400 -0.075 0.000 2.057 243 K HA -0.119 4.201 4.320 0.000 0.000 0.207 243 K C 1.949 178.488 176.600 -0.103 0.000 1.049 243 K CA 1.536 57.761 56.287 -0.104 0.000 0.931 243 K CB -0.224 32.176 32.500 -0.166 0.000 0.714 243 K HN 0.408 nan 8.250 nan 0.000 0.440 244 I N -0.336 120.170 120.570 -0.107 0.000 2.252 244 I HA -0.239 3.931 4.170 0.000 0.000 0.245 244 I C 2.155 178.241 176.117 -0.052 0.000 1.102 244 I CA 0.735 61.985 61.300 -0.082 0.000 1.385 244 I CB -0.144 37.817 38.000 -0.066 0.000 1.064 244 I HN 0.024 nan 8.210 nan 0.000 0.414 245 V N 0.258 120.149 119.914 -0.039 0.000 2.427 245 V HA -0.195 3.925 4.120 0.000 0.000 0.248 245 V C 2.317 178.394 176.094 -0.029 0.000 1.051 245 V CA 1.642 63.927 62.300 -0.026 0.000 1.048 245 V CB 0.162 31.978 31.823 -0.013 0.000 0.666 245 V HN 0.218 nan 8.190 nan 0.000 0.456 246 V N -0.085 119.808 119.914 -0.035 0.000 2.379 246 V HA -0.153 3.967 4.120 0.000 0.000 0.245 246 V C 2.510 178.582 176.094 -0.036 0.000 1.044 246 V CA 2.055 64.335 62.300 -0.034 0.000 1.036 246 V CB -0.575 31.226 31.823 -0.036 0.000 0.664 246 V HN 0.632 nan 8.190 nan 0.000 0.453 247 E N 0.990 121.164 120.200 -0.044 0.000 2.106 247 E HA -0.150 4.200 4.350 0.000 0.000 0.192 247 E C 2.099 178.675 176.600 -0.041 0.000 0.984 247 E CA 1.592 57.966 56.400 -0.044 0.000 0.806 247 E CB -0.419 29.248 29.700 -0.055 0.000 0.750 247 E HN 0.506 nan 8.360 nan 0.000 0.458 248 A N 0.685 123.481 122.820 -0.041 0.000 1.930 248 A HA 0.024 4.344 4.320 0.000 0.000 0.217 248 A C 2.432 179.995 177.584 -0.035 0.000 1.175 248 A CA 1.824 53.837 52.037 -0.040 0.000 0.627 248 A CB -0.930 18.047 19.000 -0.038 0.000 0.815 248 A HN 0.363 nan 8.150 nan 0.000 0.443 249 A N -0.227 122.574 122.820 -0.031 0.000 1.940 249 A HA -0.186 4.134 4.320 0.000 0.000 0.219 249 A C 2.207 179.773 177.584 -0.030 0.000 1.176 249 A CA 1.654 53.673 52.037 -0.030 0.000 0.631 249 A CB -0.469 18.514 19.000 -0.028 0.000 0.814 249 A HN 0.538 nan 8.150 nan 0.000 0.446 250 R N -0.852 119.630 120.500 -0.029 0.000 2.105 250 R HA -0.103 4.237 4.340 0.000 0.000 0.239 250 R C 2.250 178.535 176.300 -0.026 0.000 1.135 250 R CA 1.747 57.831 56.100 -0.026 0.000 0.967 250 R CB -0.204 30.080 30.300 -0.026 0.000 0.861 250 R HN 0.481 nan 8.270 nan 0.000 0.442 251 R N -0.233 120.249 120.500 -0.030 0.000 2.276 251 R HA 0.029 4.369 4.340 0.000 0.000 0.203 251 R C 1.435 177.718 176.300 -0.029 0.000 1.017 251 R CA 0.629 56.711 56.100 -0.030 0.000 1.010 251 R CB 0.203 30.480 30.300 -0.038 0.000 0.900 251 R HN 0.192 nan 8.270 nan 0.000 0.469 252 L N -0.131 121.075 121.223 -0.029 0.000 2.664 252 L HA 0.208 4.548 4.340 0.000 0.000 0.233 252 L C 0.397 177.253 176.870 -0.023 0.000 1.113 252 L CA -0.196 54.628 54.840 -0.026 0.000 0.896 252 L CB 0.266 42.308 42.059 -0.028 0.000 1.163 252 L HN 0.040 nan 8.230 nan 0.000 0.497 253 L N 0.000 121.209 121.223 -0.024 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502