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_C 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 0.000 174.554 174.600 -0.076 0.000 1.055 4 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 4 S CB 0.000 63.158 63.200 -0.069 0.000 0.593 5 D N 1.195 121.544 120.400 -0.085 0.000 2.348 5 D HA 0.171 4.811 4.640 0.000 0.000 0.211 5 D C 0.908 177.092 176.300 -0.192 0.000 0.998 5 D CA 1.281 55.211 54.000 -0.116 0.000 0.873 5 D CB 0.527 41.276 40.800 -0.085 0.000 0.925 5 D HN 0.542 nan 8.370 nan 0.000 0.524 6 V N -3.388 116.415 119.914 -0.185 0.000 3.126 6 V HA 0.432 4.552 4.120 0.000 0.000 0.314 6 V C 0.858 176.825 176.094 -0.211 0.000 1.138 6 V CA -0.920 61.230 62.300 -0.249 0.000 1.034 6 V CB 1.234 32.982 31.823 -0.126 0.000 1.075 6 V HN -0.143 nan 8.190 nan 0.000 0.442 7 F N -0.544 119.339 119.950 -0.111 0.000 2.293 7 F HA 0.046 4.573 4.527 0.000 0.000 0.297 7 F C 2.073 177.604 175.800 -0.448 0.000 1.089 7 F CA 1.931 59.764 58.000 -0.277 0.000 1.377 7 F CB 0.141 38.947 39.000 -0.324 0.000 1.051 7 F HN 0.711 nan 8.300 nan 0.000 0.511 8 H N -1.866 117.242 119.070 0.064 0.000 2.735 8 H HA 0.201 4.757 4.556 0.000 0.000 0.250 8 H C 1.846 177.153 175.328 -0.035 0.000 0.948 8 H CA 0.233 56.282 56.048 0.001 0.000 1.137 8 H CB 0.086 29.796 29.762 -0.086 0.000 1.440 8 H HN 0.003 nan 8.280 nan 0.000 0.444 9 L N -0.089 121.144 121.223 0.017 0.000 2.313 9 L HA 0.139 4.479 4.340 0.000 0.000 0.214 9 L C 1.103 178.060 176.870 0.144 0.000 1.119 9 L CA 0.819 55.693 54.840 0.057 0.000 0.809 9 L CB -0.234 41.818 42.059 -0.013 0.000 0.933 9 L HN 0.563 nan 8.230 nan 0.000 0.449 10 G N 1.230 110.035 108.800 0.009 0.000 2.225 10 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 10 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 10 G C -0.201 174.738 174.900 0.065 0.000 1.060 10 G CA 0.063 45.163 45.100 0.000 0.000 0.833 10 G HN 0.256 nan 8.290 nan 0.000 0.498 11 L N -0.006 121.230 121.223 0.022 0.000 2.370 11 L HA 0.836 5.176 4.340 0.000 0.000 0.266 11 L C 0.713 177.574 176.870 -0.015 0.000 1.002 11 L CA -0.608 54.241 54.840 0.014 0.000 0.818 11 L CB 2.374 44.447 42.059 0.023 0.000 1.325 11 L HN 0.336 nan 8.230 nan 0.000 0.418 12 T N -3.197 111.348 114.554 -0.015 0.000 2.952 12 T HA 0.369 4.719 4.350 0.000 0.000 0.286 12 T C 0.729 175.416 174.700 -0.022 0.000 1.024 12 T CA -0.861 61.224 62.100 -0.025 0.000 1.029 12 T CB 1.933 70.787 68.868 -0.023 0.000 1.094 12 T HN 0.539 nan 8.240 nan 0.000 0.515 13 K N 0.428 120.812 120.400 -0.026 0.000 2.103 13 K HA -0.178 4.142 4.320 0.000 0.000 0.207 13 K C 2.209 178.798 176.600 -0.019 0.000 1.048 13 K CA 1.460 57.733 56.287 -0.023 0.000 0.930 13 K CB -0.292 32.194 32.500 -0.024 0.000 0.716 13 K HN 0.676 nan 8.250 nan 0.000 0.444 14 N N 1.108 119.797 118.700 -0.019 0.000 2.166 14 N HA -0.178 4.562 4.740 0.000 0.000 0.186 14 N C 0.991 176.490 175.510 -0.017 0.000 1.019 14 N CA 1.183 54.222 53.050 -0.017 0.000 0.856 14 N CB 0.037 38.513 38.487 -0.017 0.000 0.993 14 N HN 0.130 nan 8.380 nan 0.000 0.426 15 D N 0.734 121.124 120.400 -0.017 0.000 2.182 15 D HA -0.136 4.504 4.640 0.000 0.000 0.201 15 D C 1.811 178.103 176.300 -0.014 0.000 0.986 15 D CA 0.679 54.669 54.000 -0.017 0.000 0.847 15 D CB -0.096 40.697 40.800 -0.012 0.000 0.942 15 D HN 0.290 nan 8.370 nan 0.000 0.467 16 L N 0.117 121.332 121.223 -0.013 0.000 2.341 16 L HA 0.020 4.360 4.340 0.000 0.000 0.214 16 L C 0.825 177.686 176.870 -0.015 0.000 1.115 16 L CA 0.620 55.452 54.840 -0.013 0.000 0.820 16 L CB -0.273 41.775 42.059 -0.018 0.000 0.944 16 L HN 0.001 nan 8.230 nan 0.000 0.452 17 Q N -0.469 119.322 119.800 -0.016 0.000 2.481 17 Q HA -0.282 4.058 4.340 0.000 0.000 0.272 17 Q C 1.059 177.049 176.000 -0.016 0.000 1.157 17 Q CA 0.391 56.185 55.803 -0.015 0.000 0.935 17 Q CB -2.122 26.609 28.738 -0.013 0.000 1.338 17 Q HN 0.622 nan 8.270 nan 0.000 0.494 18 G N -1.974 106.815 108.800 -0.019 0.000 2.157 18 G HA2 -0.210 3.750 3.960 0.000 0.000 0.239 18 G HA3 -0.210 3.750 3.960 0.000 0.000 0.239 18 G C 0.234 175.118 174.900 -0.027 0.000 0.982 18 G CA 0.121 45.209 45.100 -0.021 0.000 0.650 18 G HN 1.090 nan 8.290 nan 0.000 0.527 19 A N 0.301 123.103 122.820 -0.031 0.000 2.511 19 A HA 0.641 4.961 4.320 0.000 0.000 0.242 19 A C 1.456 179.002 177.584 -0.063 0.000 1.069 19 A CA 1.687 53.698 52.037 -0.043 0.000 0.763 19 A CB 0.298 19.274 19.000 -0.040 0.000 1.001 19 A HN 1.622 nan 8.150 nan 0.000 0.498 20 T N 0.107 114.613 114.554 -0.079 0.000 3.043 20 T HA 0.394 4.744 4.350 0.000 0.000 0.272 20 T C 0.064 174.660 174.700 -0.174 0.000 0.990 20 T CA 0.027 62.062 62.100 -0.108 0.000 0.897 20 T CB -0.408 68.417 68.868 -0.072 0.000 1.111 20 T HN 0.463 nan 8.240 nan 0.000 0.529 21 L N 1.755 122.882 121.223 -0.161 0.000 2.365 21 L HA 0.861 5.201 4.340 0.000 0.000 0.273 21 L C -1.225 175.528 176.870 -0.194 0.000 1.000 21 L CA -0.892 53.830 54.840 -0.195 0.000 0.819 21 L CB 1.860 43.851 42.059 -0.114 0.000 1.284 21 L HN 0.251 nan 8.230 nan 0.000 0.418 22 A N 5.458 128.117 122.820 -0.268 0.000 2.371 22 A HA 0.732 5.052 4.320 0.000 0.000 0.311 22 A C -1.073 176.478 177.584 -0.055 0.000 1.068 22 A CA -0.522 51.423 52.037 -0.153 0.000 0.744 22 A CB 1.144 20.037 19.000 -0.178 0.000 1.239 22 A HN 0.640 nan 8.150 nan 0.000 0.435 23 I N 2.250 122.821 120.570 0.002 0.000 2.331 23 I HA 0.373 4.543 4.170 0.000 0.000 0.292 23 I C -0.139 176.020 176.117 0.069 0.000 0.998 23 I CA -0.514 60.805 61.300 0.032 0.000 1.267 23 I CB 1.814 39.822 38.000 0.014 0.000 1.386 23 I HN 0.436 nan 8.210 nan 0.000 0.476 24 V N 5.661 125.632 119.914 0.096 0.000 2.276 24 V HA 0.499 4.619 4.120 0.000 0.000 0.268 24 V C -2.512 173.631 176.094 0.082 0.000 1.032 24 V CA -1.868 60.504 62.300 0.119 0.000 0.810 24 V CB 0.167 32.102 31.823 0.186 0.000 1.060 24 V HN 0.455 nan 8.190 nan 0.000 0.446 25 P HA 0.297 nan 4.420 nan 0.000 0.276 25 P C 1.016 178.341 177.300 0.042 0.000 1.252 25 P CA 0.269 63.392 63.100 0.038 0.000 0.802 25 P CB 1.785 33.494 31.700 0.015 0.000 1.035 26 G N -0.098 108.717 108.800 0.025 0.000 2.426 26 G HA2 -0.080 3.880 3.960 0.000 0.000 0.214 26 G HA3 -0.080 3.880 3.960 0.000 0.000 0.214 26 G C 0.300 175.199 174.900 -0.003 0.000 1.156 26 G CA 0.408 45.517 45.100 0.015 0.000 0.802 26 G HN 0.497 nan 8.290 nan 0.000 0.534 27 D N 0.565 120.960 120.400 -0.009 0.000 2.316 27 D HA 0.238 4.878 4.640 0.000 0.000 0.245 27 D C -1.083 175.206 176.300 -0.017 0.000 1.171 27 D CA -2.482 51.504 54.000 -0.023 0.000 0.856 27 D CB 2.071 42.854 40.800 -0.028 0.000 1.090 27 D HN -0.001 nan 8.370 nan 0.000 0.476 28 P HA -0.129 nan 4.420 nan 0.000 0.219 28 P C 0.474 177.766 177.300 -0.012 0.000 1.146 28 P CA 0.910 64.011 63.100 0.002 0.000 0.808 28 P CB 0.472 32.169 31.700 -0.005 0.000 0.779 29 D N -0.621 119.761 120.400 -0.031 0.000 2.312 29 D HA -0.088 4.552 4.640 0.000 0.000 0.211 29 D C 2.040 178.289 176.300 -0.085 0.000 0.964 29 D CA 0.548 54.520 54.000 -0.048 0.000 0.877 29 D CB -0.131 40.645 40.800 -0.040 0.000 0.924 29 D HN 0.243 nan 8.370 nan 0.000 0.515 30 R N 0.789 121.243 120.500 -0.075 0.000 2.240 30 R HA -0.016 4.324 4.340 0.000 0.000 0.203 30 R C 2.081 178.296 176.300 -0.142 0.000 1.011 30 R CA 0.139 56.184 56.100 -0.091 0.000 1.007 30 R CB 0.207 30.476 30.300 -0.053 0.000 0.911 30 R HN -0.045 nan 8.270 nan 0.000 0.468 31 V N 0.909 120.731 119.914 -0.154 0.000 2.287 31 V HA -0.267 3.853 4.120 0.000 0.000 0.248 31 V C 2.214 177.993 176.094 -0.526 0.000 1.053 31 V CA 2.187 64.358 62.300 -0.217 0.000 1.027 31 V CB -0.503 31.267 31.823 -0.088 0.000 0.646 31 V HN 0.440 nan 8.190 nan 0.000 0.447 32 E N 0.145 119.887 120.200 -0.763 0.000 2.110 32 E HA -0.259 4.091 4.350 0.000 0.000 0.193 32 E C 2.269 178.506 176.600 -0.604 0.000 0.988 32 E CA 1.343 57.062 56.400 -1.135 0.000 0.804 32 E CB -0.032 29.141 29.700 -0.878 0.000 0.745 32 E HN 0.579 nan 8.360 nan 0.000 0.458 33 K N 0.063 120.251 120.400 -0.353 0.000 2.057 33 K HA -0.131 4.189 4.320 0.000 0.000 0.207 33 K C 2.132 178.627 176.600 -0.175 0.000 1.049 33 K CA 1.451 57.611 56.287 -0.212 0.000 0.931 33 K CB -0.070 32.346 32.500 -0.141 0.000 0.714 33 K HN 0.209 nan 8.250 nan 0.000 0.440 34 I N 0.591 121.057 120.570 -0.174 0.000 2.233 34 I HA -0.211 3.959 4.170 0.000 0.000 0.243 34 I C 2.429 178.482 176.117 -0.106 0.000 1.093 34 I CA 0.943 62.175 61.300 -0.113 0.000 1.380 34 I CB -0.310 37.642 38.000 -0.081 0.000 1.067 34 I HN 0.110 nan 8.210 nan 0.000 0.413 35 A N 0.808 123.533 122.820 -0.158 0.000 1.972 35 A HA -0.149 4.171 4.320 0.000 0.000 0.219 35 A C 2.475 180.029 177.584 -0.051 0.000 1.169 35 A CA 1.792 53.785 52.037 -0.073 0.000 0.635 35 A CB -0.784 18.188 19.000 -0.047 0.000 0.810 35 A HN 0.431 nan 8.150 nan 0.000 0.446 36 A N -1.111 121.633 122.820 -0.128 0.000 2.067 36 A HA 0.115 4.435 4.320 0.000 0.000 0.219 36 A C 1.890 179.450 177.584 -0.039 0.000 1.158 36 A CA 1.276 53.270 52.037 -0.072 0.000 0.661 36 A CB -0.385 18.549 19.000 -0.110 0.000 0.801 36 A HN 0.400 nan 8.150 nan 0.000 0.452 37 L N -0.951 120.244 121.223 -0.046 0.000 2.313 37 L HA 0.100 4.440 4.340 0.000 0.000 0.214 37 L C 1.369 178.228 176.870 -0.018 0.000 1.119 37 L CA 0.910 55.730 54.840 -0.034 0.000 0.809 37 L CB -0.281 41.753 42.059 -0.042 0.000 0.933 37 L HN 0.401 nan 8.230 nan 0.000 0.449 38 M N -1.735 117.861 119.600 -0.007 0.000 2.705 38 M HA 0.231 4.711 4.480 0.000 0.000 0.272 38 M C -0.368 175.944 176.300 0.020 0.000 1.172 38 M CA -0.782 54.521 55.300 0.006 0.000 0.901 38 M CB 0.617 33.224 32.600 0.012 0.000 1.516 38 M HN -0.192 nan 8.290 nan 0.000 0.530 39 D N 0.788 121.201 120.400 0.021 0.000 2.264 39 D HA 0.180 4.820 4.640 0.000 0.000 0.249 39 D C -0.490 175.834 176.300 0.041 0.000 1.070 39 D CA -0.096 53.919 54.000 0.026 0.000 0.912 39 D CB 0.901 41.710 40.800 0.015 0.000 1.193 39 D HN 0.432 nan 8.370 nan 0.000 0.427 40 K N -0.108 120.318 120.400 0.043 0.000 3.278 40 K HA -0.135 4.185 4.320 0.000 0.000 0.270 40 K C -2.378 174.272 176.600 0.083 0.000 0.955 40 K CA 0.167 56.484 56.287 0.050 0.000 0.723 40 K CB -1.165 31.353 32.500 0.030 0.000 1.382 40 K HN 0.336 nan 8.250 nan 0.000 0.461 41 P HA 0.118 nan 4.420 nan 0.000 0.276 41 P C -0.475 176.980 177.300 0.257 0.000 1.243 41 P CA -0.087 63.170 63.100 0.261 0.000 0.768 41 P CB 1.260 33.142 31.700 0.303 0.000 0.856 42 V N 3.749 123.750 119.914 0.145 0.000 2.686 42 V HA 0.286 4.406 4.120 0.000 0.000 0.306 42 V C 0.301 175.982 176.094 -0.689 0.000 1.065 42 V CA -0.999 61.167 62.300 -0.225 0.000 0.894 42 V CB 2.124 33.865 31.823 -0.137 0.000 1.004 42 V HN 0.449 nan 8.190 nan 0.000 0.424 43 K N 3.372 122.939 120.400 -1.390 0.000 2.350 43 K HA 0.432 4.752 4.320 0.000 0.000 0.279 43 K C 0.065 176.270 176.600 -0.657 0.000 1.027 43 K CA 0.141 55.462 56.287 -1.609 0.000 0.969 43 K CB 0.763 32.445 32.500 -1.363 0.000 0.954 43 K HN 0.639 nan 8.250 nan 0.000 0.474 44 L N 2.034 122.994 121.223 -0.437 0.000 2.541 44 L HA 0.441 4.781 4.340 0.000 0.000 0.187 44 L C 0.266 177.069 176.870 -0.111 0.000 1.098 44 L CA 0.152 54.878 54.840 -0.189 0.000 0.846 44 L CB 0.363 42.372 42.059 -0.083 0.000 1.151 44 L HN 0.803 nan 8.230 nan 0.000 0.492 45 A N -1.088 121.695 122.820 -0.062 0.000 2.612 45 A HA 0.661 4.981 4.320 0.000 0.000 0.293 45 A C -1.182 176.401 177.584 -0.002 0.000 1.075 45 A CA -0.281 51.752 52.037 -0.007 0.000 0.680 45 A CB 1.904 20.985 19.000 0.135 0.000 1.279 45 A HN -0.111 nan 8.150 nan 0.000 0.411 46 S N 0.093 115.705 115.700 -0.147 0.000 2.750 46 S HA 0.633 5.103 4.470 0.000 0.000 0.276 46 S C -1.775 172.625 174.600 -0.332 0.000 1.165 46 S CA -0.289 57.851 58.200 -0.101 0.000 1.047 46 S CB 0.182 63.353 63.200 -0.048 0.000 1.056 46 S HN 0.769 nan 8.310 nan 0.000 0.481 47 H N 2.706 121.877 119.070 0.169 0.000 2.782 47 H HA 0.630 5.186 4.556 0.000 0.000 0.347 47 H C 0.412 175.859 175.328 0.198 0.000 1.038 47 H CA -0.656 55.499 56.048 0.179 0.000 1.255 47 H CB 1.259 31.146 29.762 0.208 0.000 1.623 47 H HN 0.732 nan 8.280 nan 0.000 0.525 48 R N 0.635 121.253 120.500 0.197 0.000 3.835 48 R HA -0.237 4.103 4.340 0.000 0.000 0.455 48 R C 1.022 177.255 176.300 -0.111 0.000 0.241 48 R CA 1.720 57.843 56.100 0.037 0.000 1.439 48 R CB -0.638 29.689 30.300 0.046 0.000 0.987 48 R HN 0.848 nan 8.270 nan 0.000 0.570 49 E N 2.136 122.094 120.200 -0.402 0.000 2.494 49 E HA -0.017 4.333 4.350 0.000 0.000 0.193 49 E C -0.145 176.199 176.600 -0.426 0.000 1.074 49 E CA 0.735 56.872 56.400 -0.439 0.000 0.867 49 E CB 0.025 29.426 29.700 -0.497 0.000 0.924 49 E HN 0.368 nan 8.360 nan 0.000 0.502 50 F N 1.658 121.665 119.950 0.094 0.000 2.303 50 F HA 0.299 4.826 4.527 0.000 0.000 0.368 50 F C 0.162 176.034 175.800 0.120 0.000 1.105 50 F CA -0.716 57.351 58.000 0.111 0.000 1.153 50 F CB 1.410 40.493 39.000 0.139 0.000 1.362 50 F HN -0.316 nan 8.300 nan 0.000 0.511 51 T N 1.886 116.588 114.554 0.247 0.000 2.771 51 T HA 0.393 4.743 4.350 0.000 0.000 0.281 51 T C 0.008 174.876 174.700 0.281 0.000 0.982 51 T CA -0.475 61.764 62.100 0.232 0.000 0.978 51 T CB 1.160 70.147 68.868 0.200 0.000 0.930 51 T HN 0.374 nan 8.240 nan 0.000 0.447 52 T N 3.553 118.270 114.554 0.272 0.000 2.807 52 T HA 0.517 4.867 4.350 0.000 0.000 0.279 52 T C -1.078 173.797 174.700 0.292 0.000 0.993 52 T CA -0.581 61.673 62.100 0.257 0.000 0.970 52 T CB 0.740 69.705 68.868 0.162 0.000 0.950 52 T HN 0.461 nan 8.240 nan 0.000 0.441 53 W N 1.711 123.031 121.300 0.034 0.000 2.864 53 W HA 0.649 5.309 4.660 0.000 0.000 0.343 53 W C 0.077 176.603 176.519 0.012 0.000 1.109 53 W CA -1.057 56.299 57.345 0.019 0.000 1.192 53 W CB 1.381 30.850 29.460 0.015 0.000 1.426 53 W HN 0.366 nan 8.180 nan 0.000 0.529 54 R N 1.725 122.332 120.500 0.179 0.000 2.562 54 R HA 0.869 5.209 4.340 0.000 0.000 0.298 54 R C -0.645 175.736 176.300 0.135 0.000 0.961 54 R CA -0.335 55.832 56.100 0.112 0.000 0.881 54 R CB 1.479 31.800 30.300 0.034 0.000 1.159 54 R HN 0.648 nan 8.270 nan 0.000 0.450 55 A N 2.617 125.498 122.820 0.102 0.000 2.507 55 A HA 0.523 4.843 4.320 0.000 0.000 0.284 55 A C -1.514 176.097 177.584 0.045 0.000 1.281 55 A CA -0.658 51.432 52.037 0.088 0.000 0.744 55 A CB 1.762 20.820 19.000 0.098 0.000 1.332 55 A HN 0.703 nan 8.150 nan 0.000 0.454 56 E N -0.314 119.907 120.200 0.034 0.000 2.246 56 E HA 0.529 4.879 4.350 0.000 0.000 0.266 56 E C -2.236 174.370 176.600 0.010 0.000 0.880 56 E CA -0.561 55.849 56.400 0.017 0.000 0.762 56 E CB 1.694 31.402 29.700 0.014 0.000 1.180 56 E HN 0.395 nan 8.360 nan 0.000 0.416 57 L N 4.760 125.983 121.223 0.001 0.000 2.342 57 L HA 0.326 4.666 4.340 0.000 0.000 0.276 57 L C -0.858 176.008 176.870 -0.007 0.000 0.997 57 L CA -0.008 54.829 54.840 -0.005 0.000 0.838 57 L CB 1.116 43.169 42.059 -0.010 0.000 1.224 57 L HN 0.670 nan 8.230 nan 0.000 0.416 58 D N 4.514 124.910 120.400 -0.007 0.000 2.689 58 D HA -0.214 4.426 4.640 0.000 0.000 0.237 58 D C 1.149 177.445 176.300 -0.006 0.000 1.148 58 D CA 1.328 55.324 54.000 -0.007 0.000 0.656 58 D CB -0.749 40.045 40.800 -0.010 0.000 1.050 58 D HN 1.134 nan 8.370 nan 0.000 0.426 59 G N -0.562 108.236 108.800 -0.004 0.000 2.205 59 G HA2 -0.352 3.608 3.960 0.000 0.000 0.261 59 G HA3 -0.352 3.608 3.960 0.000 0.000 0.261 59 G C 0.298 175.195 174.900 -0.005 0.000 0.980 59 G CA 0.729 45.826 45.100 -0.004 0.000 0.632 59 G HN 0.458 nan 8.290 nan 0.000 0.533 60 K N 1.624 122.020 120.400 -0.007 0.000 2.244 60 K HA 0.455 4.775 4.320 0.000 0.000 0.260 60 K C -2.530 174.065 176.600 -0.008 0.000 0.951 60 K CA -2.013 54.269 56.287 -0.009 0.000 0.826 60 K CB 2.528 35.020 32.500 -0.014 0.000 1.108 60 K HN 0.029 nan 8.250 nan 0.000 0.433 61 P HA 0.041 nan 4.420 nan 0.000 0.268 61 P C -0.663 176.630 177.300 -0.011 0.000 1.204 61 P CA -0.172 62.924 63.100 -0.005 0.000 0.768 61 P CB 0.814 32.509 31.700 -0.008 0.000 0.842 62 V N 4.707 124.621 119.914 -0.001 0.000 2.789 62 V HA 0.360 4.480 4.120 0.000 0.000 0.311 62 V C 0.208 176.310 176.094 0.013 0.000 1.073 62 V CA -0.812 61.483 62.300 -0.008 0.000 0.921 62 V CB 2.496 34.314 31.823 -0.008 0.000 1.009 62 V HN 0.406 nan 8.190 nan 0.000 0.426 63 I N 3.805 124.374 120.570 -0.001 0.000 2.437 63 I HA 0.514 4.684 4.170 0.000 0.000 0.298 63 I C -0.297 175.849 176.117 0.049 0.000 0.984 63 I CA -0.449 60.870 61.300 0.031 0.000 1.214 63 I CB 1.955 39.959 38.000 0.007 0.000 1.365 63 I HN 0.286 nan 8.210 nan 0.000 0.469 64 V N 5.338 125.314 119.914 0.104 0.000 2.448 64 V HA 0.446 4.566 4.120 0.000 0.000 0.295 64 V C -0.411 175.770 176.094 0.146 0.000 1.025 64 V CA -0.525 61.836 62.300 0.102 0.000 0.859 64 V CB 2.027 33.896 31.823 0.076 0.000 0.988 64 V HN 0.890 nan 8.190 nan 0.000 0.431 65 C N 4.963 124.344 119.300 0.134 0.000 2.516 65 C HA 0.665 5.125 4.460 0.000 0.000 0.338 65 C C 0.460 175.555 174.990 0.175 0.000 1.132 65 C CA -0.404 58.718 59.018 0.173 0.000 1.310 65 C CB 0.918 28.762 27.740 0.172 0.000 1.898 65 C HN 1.066 nan 8.230 nan 0.000 0.452 66 S N 3.471 119.281 115.700 0.183 0.000 2.565 66 S HA 0.355 4.825 4.470 0.000 0.000 0.276 66 S C 0.964 175.704 174.600 0.233 0.000 1.326 66 S CA 0.423 58.714 58.200 0.151 0.000 1.045 66 S CB 1.336 64.589 63.200 0.090 0.000 0.918 66 S HN 1.041 nan 8.310 nan 0.000 0.505 67 T N -0.731 113.923 114.554 0.167 0.000 3.015 67 T HA 0.514 4.864 4.350 0.000 0.000 0.250 67 T C 1.210 175.955 174.700 0.076 0.000 1.057 67 T CA 0.276 62.505 62.100 0.214 0.000 1.066 67 T CB -0.929 68.022 68.868 0.138 0.000 0.959 67 T HN 1.933 nan 8.240 nan 0.000 0.488 68 G N 1.471 110.255 108.800 -0.028 0.000 2.828 68 G HA2 -0.117 3.843 3.960 0.000 0.000 0.463 68 G HA3 -0.117 3.843 3.960 0.000 0.000 0.463 68 G C -0.595 174.283 174.900 -0.037 0.000 1.394 68 G CA -0.546 44.499 45.100 -0.091 0.000 0.862 68 G HN 0.635 nan 8.290 nan 0.000 0.540 69 I N 2.149 122.691 120.570 -0.047 0.000 2.416 69 I HA 0.505 4.675 4.170 0.000 0.000 0.288 69 I C 1.131 177.241 176.117 -0.012 0.000 1.051 69 I CA 1.323 62.609 61.300 -0.024 0.000 1.375 69 I CB 0.607 38.587 38.000 -0.034 0.000 1.407 69 I HN 1.990 nan 8.210 nan 0.000 0.516 70 G N 3.884 112.686 108.800 0.004 0.000 2.650 70 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 70 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 70 G C 0.535 175.442 174.900 0.011 0.000 1.205 70 G CA -0.507 44.596 45.100 0.007 0.000 0.781 70 G HN 0.931 nan 8.290 nan 0.000 0.648 71 G N 0.709 109.513 108.800 0.007 0.000 2.476 71 G HA2 -0.012 3.948 3.960 0.000 0.000 0.218 71 G HA3 -0.012 3.948 3.960 0.000 0.000 0.218 71 G C 0.161 175.069 174.900 0.013 0.000 1.164 71 G CA 2.243 47.346 45.100 0.006 0.000 0.768 71 G HN 0.702 nan 8.290 nan 0.000 0.560 72 P HA -0.132 nan 4.420 nan 0.000 0.214 72 P C 2.475 179.805 177.300 0.049 0.000 1.163 72 P CA 2.502 65.606 63.100 0.006 0.000 0.889 72 P CB -0.267 31.429 31.700 -0.007 0.000 0.790 73 S N -2.188 113.555 115.700 0.072 0.000 2.406 73 S HA -0.100 4.370 4.470 0.000 0.000 0.228 73 S C 1.923 176.666 174.600 0.238 0.000 1.020 73 S CA 1.641 59.952 58.200 0.184 0.000 0.965 73 S CB -1.922 61.334 63.200 0.092 0.000 0.798 73 S HN 0.084 nan 8.310 nan 0.000 0.488 74 T N 3.214 117.841 114.554 0.121 0.000 2.684 74 T HA -0.141 4.209 4.350 0.000 0.000 0.267 74 T C 2.347 177.058 174.700 0.019 0.000 1.036 74 T CA 1.998 64.143 62.100 0.075 0.000 1.148 74 T CB -0.816 68.063 68.868 0.017 0.000 0.863 74 T HN 0.798 nan 8.240 nan 0.000 0.436 75 S N 1.323 117.037 115.700 0.023 0.000 2.382 75 S HA -0.066 4.404 4.470 0.000 0.000 0.228 75 S C 2.080 176.699 174.600 0.033 0.000 1.027 75 S CA 0.913 59.134 58.200 0.035 0.000 0.991 75 S CB -0.802 62.510 63.200 0.187 0.000 0.823 75 S HN 0.513 nan 8.310 nan 0.000 0.469 76 I N 2.212 122.789 120.570 0.010 0.000 2.163 76 I HA -0.114 4.056 4.170 0.000 0.000 0.240 76 I C 3.149 179.166 176.117 -0.167 0.000 1.081 76 I CA 1.164 62.410 61.300 -0.090 0.000 1.353 76 I CB -0.763 37.102 38.000 -0.224 0.000 1.054 76 I HN 0.436 nan 8.210 nan 0.000 0.407 77 A N 0.407 123.121 122.820 -0.176 0.000 1.908 77 A HA -0.159 4.161 4.320 0.000 0.000 0.218 77 A C 2.409 179.977 177.584 -0.026 0.000 1.181 77 A CA 1.883 53.827 52.037 -0.155 0.000 0.627 77 A CB -0.972 18.070 19.000 0.070 0.000 0.818 77 A HN 0.259 nan 8.150 nan 0.000 0.445 78 V N 0.055 119.926 119.914 -0.071 0.000 2.358 78 V HA -0.209 3.911 4.120 0.000 0.000 0.246 78 V C 2.604 178.632 176.094 -0.109 0.000 1.047 78 V CA 2.330 64.504 62.300 -0.210 0.000 1.035 78 V CB -0.698 30.798 31.823 -0.545 0.000 0.658 78 V HN 0.749 nan 8.190 nan 0.000 0.452 79 E N 1.084 121.243 120.200 -0.069 0.000 2.051 79 E HA -0.245 4.105 4.350 0.000 0.000 0.192 79 E C 2.074 178.696 176.600 0.036 0.000 0.991 79 E CA 1.986 58.390 56.400 0.007 0.000 0.799 79 E CB -0.302 29.439 29.700 0.068 0.000 0.748 79 E HN 0.675 nan 8.360 nan 0.000 0.449 80 E N -0.194 120.016 120.200 0.016 0.000 2.152 80 E HA -0.085 4.265 4.350 0.000 0.000 0.192 80 E C 2.257 178.876 176.600 0.032 0.000 0.983 80 E CA 0.806 57.209 56.400 0.004 0.000 0.818 80 E CB -0.096 29.584 29.700 -0.032 0.000 0.758 80 E HN 0.299 nan 8.360 nan 0.000 0.467 81 L N 0.602 121.879 121.223 0.091 0.000 2.093 81 L HA -0.154 4.186 4.340 0.000 0.000 0.208 81 L C 2.549 179.516 176.870 0.161 0.000 1.085 81 L CA 0.893 55.819 54.840 0.142 0.000 0.755 81 L CB -0.361 41.861 42.059 0.272 0.000 0.904 81 L HN 0.142 nan 8.230 nan 0.000 0.435 82 A N -0.591 122.376 122.820 0.245 0.000 1.902 82 A HA -0.251 4.069 4.320 0.000 0.000 0.217 82 A C 2.202 179.838 177.584 0.087 0.000 1.181 82 A CA 1.474 53.634 52.037 0.204 0.000 0.623 82 A CB -0.444 18.669 19.000 0.188 0.000 0.818 82 A HN 0.460 nan 8.150 nan 0.000 0.443 83 Q N -0.641 119.191 119.800 0.054 0.000 2.135 83 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 83 Q C 1.798 177.798 176.000 -0.001 0.000 0.981 83 Q CA 1.369 57.180 55.803 0.012 0.000 0.856 83 Q CB -0.282 28.446 28.738 -0.018 0.000 0.902 83 Q HN 0.685 nan 8.270 nan 0.000 0.425 84 L N -1.477 119.749 121.223 0.004 0.000 2.492 84 L HA 0.067 4.407 4.340 0.000 0.000 0.223 84 L C 1.274 178.137 176.870 -0.011 0.000 1.132 84 L CA 0.667 55.502 54.840 -0.009 0.000 0.850 84 L CB 0.226 42.281 42.059 -0.008 0.000 0.966 84 L HN 0.438 nan 8.230 nan 0.000 0.454 85 G N -0.789 108.009 108.800 -0.003 0.000 2.227 85 G HA2 -0.154 3.806 3.960 0.000 0.000 0.168 85 G HA3 -0.154 3.806 3.960 0.000 0.000 0.168 85 G C 0.213 175.087 174.900 -0.042 0.000 1.006 85 G CA -0.735 44.356 45.100 -0.015 0.000 0.684 85 G HN 0.025 nan 8.290 nan 0.000 0.489 86 I N 1.334 121.863 120.570 -0.068 0.000 2.556 86 I HA 0.306 4.476 4.170 0.000 0.000 0.284 86 I C 1.289 177.303 176.117 -0.173 0.000 1.114 86 I CA 0.253 61.420 61.300 -0.222 0.000 1.418 86 I CB 1.025 38.761 38.000 -0.440 0.000 1.394 86 I HN 0.075 nan 8.210 nan 0.000 0.552 87 R N 2.988 123.369 120.500 -0.199 0.000 2.394 87 R HA 0.185 4.525 4.340 0.000 0.000 0.220 87 R C -0.098 176.176 176.300 -0.044 0.000 0.887 87 R CA 0.292 56.367 56.100 -0.041 0.000 1.034 87 R CB 0.438 30.730 30.300 -0.013 0.000 1.179 87 R HN 0.524 nan 8.270 nan 0.000 0.561 88 T N 1.355 115.763 114.554 -0.242 0.000 2.812 88 T HA 0.575 4.925 4.350 0.000 0.000 0.282 88 T C -0.954 173.541 174.700 -0.341 0.000 0.990 88 T CA -0.279 61.737 62.100 -0.141 0.000 0.960 88 T CB 1.186 70.002 68.868 -0.086 0.000 0.948 88 T HN -0.172 nan 8.240 nan 0.000 0.438 89 F N 2.707 122.654 119.950 -0.005 0.000 2.477 89 F HA 0.549 5.076 4.527 0.000 0.000 0.335 89 F C -0.233 175.564 175.800 -0.005 0.000 1.130 89 F CA -1.044 56.953 58.000 -0.005 0.000 0.948 89 F CB 1.295 40.288 39.000 -0.012 0.000 1.154 89 F HN 0.226 nan 8.300 nan 0.000 0.439 90 L N 4.409 125.711 121.223 0.131 0.000 2.316 90 L HA 0.513 4.853 4.340 0.000 0.000 0.280 90 L C -0.038 176.882 176.870 0.082 0.000 1.006 90 L CA -0.641 54.248 54.840 0.081 0.000 0.836 90 L CB 1.672 43.750 42.059 0.031 0.000 1.221 90 L HN 0.573 nan 8.230 nan 0.000 0.418 91 R N 4.182 124.727 120.500 0.074 0.000 2.265 91 R HA 0.448 4.788 4.340 0.000 0.000 0.314 91 R C -0.866 175.457 176.300 0.037 0.000 1.053 91 R CA -0.414 55.721 56.100 0.058 0.000 0.931 91 R CB 1.133 31.461 30.300 0.048 0.000 1.024 91 R HN 0.495 nan 8.270 nan 0.000 0.457 92 I N 4.493 125.082 120.570 0.032 0.000 2.389 92 I HA 0.524 4.694 4.170 0.000 0.000 0.288 92 I C -0.642 175.488 176.117 0.022 0.000 0.999 92 I CA -0.007 61.307 61.300 0.023 0.000 1.129 92 I CB 1.283 39.291 38.000 0.014 0.000 1.288 92 I HN 0.844 nan 8.210 nan 0.000 0.444 93 G N 4.855 113.669 108.800 0.022 0.000 2.949 93 G HA2 0.673 4.633 3.960 0.000 0.000 0.285 93 G HA3 0.673 4.633 3.960 0.000 0.000 0.285 93 G C -0.895 174.019 174.900 0.024 0.000 1.395 93 G CA -0.398 44.715 45.100 0.022 0.000 0.901 93 G HN 0.595 nan 8.290 nan 0.000 0.519 94 T N -2.807 111.764 114.554 0.027 0.000 2.945 94 T HA 0.748 5.098 4.350 0.000 0.000 0.286 94 T C -0.330 174.394 174.700 0.040 0.000 1.025 94 T CA -0.657 61.462 62.100 0.032 0.000 1.039 94 T CB 2.035 70.924 68.868 0.035 0.000 1.068 94 T HN 0.802 nan 8.240 nan 0.000 0.497 95 T N -0.530 114.046 114.554 0.036 0.000 2.853 95 T HA 0.638 4.988 4.350 0.000 0.000 0.311 95 T C -0.699 174.016 174.700 0.025 0.000 1.307 95 T CA -0.479 61.641 62.100 0.032 0.000 1.019 95 T CB 1.348 70.225 68.868 0.015 0.000 1.264 95 T HN 1.150 nan 8.240 nan 0.000 0.497 96 G N 1.680 110.494 108.800 0.024 0.000 2.384 96 G HA2 0.648 4.608 3.960 0.000 0.000 0.316 96 G HA3 0.648 4.608 3.960 0.000 0.000 0.316 96 G C -0.027 174.871 174.900 -0.003 0.000 1.160 96 G CA -0.219 44.888 45.100 0.012 0.000 0.936 96 G HN 0.967 nan 8.290 nan 0.000 0.455 97 A N 2.265 125.060 122.820 -0.041 0.000 2.371 97 A HA 0.549 4.869 4.320 0.000 0.000 0.257 97 A C 1.106 178.637 177.584 -0.088 0.000 1.089 97 A CA -0.420 51.559 52.037 -0.096 0.000 0.794 97 A CB 0.259 19.178 19.000 -0.135 0.000 1.029 97 A HN 1.256 nan 8.150 nan 0.000 0.488 98 I N -2.025 118.467 120.570 -0.130 0.000 4.154 98 I HA 0.231 4.401 4.170 0.000 0.000 0.334 98 I C -0.109 175.948 176.117 -0.100 0.000 1.371 98 I CA -0.308 60.937 61.300 -0.092 0.000 1.110 98 I CB 0.180 38.110 38.000 -0.115 0.000 1.085 98 I HN 0.342 nan 8.210 nan 0.000 0.398 99 Q N 2.182 121.875 119.800 -0.178 0.000 2.241 99 Q HA 0.360 4.700 4.340 0.000 0.000 0.254 99 Q C -1.907 173.951 176.000 -0.235 0.000 0.917 99 Q CA -1.911 53.766 55.803 -0.211 0.000 0.919 99 Q CB 1.783 30.292 28.738 -0.382 0.000 1.237 99 Q HN 0.003 nan 8.270 nan 0.000 0.434 100 P HA -0.158 nan 4.420 nan 0.000 0.220 100 P C 0.911 178.179 177.300 -0.053 0.000 1.148 100 P CA 1.371 64.442 63.100 -0.048 0.000 0.803 100 P CB 0.087 31.800 31.700 0.023 0.000 0.782 101 H N -1.518 117.517 119.070 -0.057 0.000 2.548 101 H HA 0.144 4.700 4.556 0.000 0.000 0.268 101 H C 0.512 175.789 175.328 -0.085 0.000 0.975 101 H CA 0.027 56.049 56.048 -0.044 0.000 1.195 101 H CB -0.596 29.154 29.762 -0.020 0.000 1.397 101 H HN 0.133 nan 8.280 nan 0.000 0.572 102 I N 2.929 123.156 120.570 -0.571 0.000 2.325 102 I HA 0.081 4.251 4.170 0.000 0.000 0.291 102 I C -0.267 175.743 176.117 -0.179 0.000 1.019 102 I CA -0.281 60.731 61.300 -0.479 0.000 1.302 102 I CB 0.931 38.522 38.000 -0.682 0.000 1.401 102 I HN 0.165 nan 8.210 nan 0.000 0.485 103 N N 4.197 122.870 118.700 -0.045 0.000 2.482 103 N HA 0.412 5.152 4.740 0.000 0.000 0.279 103 N C -0.841 174.657 175.510 -0.018 0.000 1.182 103 N CA -0.883 52.155 53.050 -0.019 0.000 0.969 103 N CB 1.554 40.049 38.487 0.013 0.000 1.201 103 N HN 0.204 nan 8.380 nan 0.000 0.523 104 V N 1.085 120.988 119.914 -0.019 0.000 2.599 104 V HA 0.226 4.346 4.120 0.000 0.000 0.300 104 V C 1.354 177.433 176.094 -0.025 0.000 1.034 104 V CA 1.453 63.742 62.300 -0.018 0.000 1.115 104 V CB 0.100 31.915 31.823 -0.013 0.000 0.934 104 V HN 1.078 nan 8.190 nan 0.000 0.485 105 G N 3.805 112.586 108.800 -0.031 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 -0.047 174.805 174.900 -0.080 0.000 0.992 105 G CA -0.010 45.048 45.100 -0.069 0.000 0.632 105 G HN 0.665 nan 8.290 nan 0.000 0.511 106 D N 0.127 120.517 120.400 -0.016 0.000 2.357 106 D HA 0.498 5.138 4.640 0.000 0.000 0.242 106 D C 0.496 176.826 176.300 0.050 0.000 1.153 106 D CA 0.110 54.132 54.000 0.038 0.000 0.918 106 D CB 1.662 42.557 40.800 0.158 0.000 1.181 106 D HN 0.209 nan 8.370 nan 0.000 0.435 107 V N 2.132 122.088 119.914 0.071 0.000 2.459 107 V HA 0.368 4.488 4.120 0.000 0.000 0.295 107 V C -0.088 176.061 176.094 0.091 0.000 1.029 107 V CA -0.729 61.616 62.300 0.075 0.000 0.874 107 V CB 1.269 33.144 31.823 0.086 0.000 0.985 107 V HN 0.272 nan 8.190 nan 0.000 0.438 108 L N 5.312 126.579 121.223 0.074 0.000 2.333 108 L HA 0.646 4.986 4.340 0.000 0.000 0.280 108 L C -0.684 176.212 176.870 0.043 0.000 1.004 108 L CA -0.817 54.066 54.840 0.073 0.000 0.820 108 L CB 1.920 44.008 42.059 0.048 0.000 1.247 108 L HN 0.316 nan 8.230 nan 0.000 0.416 109 V N 1.739 121.677 119.914 0.041 0.000 2.370 109 V HA 0.298 4.418 4.120 0.000 0.000 0.279 109 V C 0.326 176.432 176.094 0.020 0.000 1.029 109 V CA -0.361 61.953 62.300 0.022 0.000 0.870 109 V CB 1.663 33.492 31.823 0.011 0.000 0.984 109 V HN 0.738 nan 8.190 nan 0.000 0.451 110 T N 3.582 118.143 114.554 0.012 0.000 2.743 110 T HA 0.199 4.549 4.350 0.000 0.000 0.293 110 T C 1.348 176.054 174.700 0.011 0.000 0.945 110 T CA 0.157 62.260 62.100 0.006 0.000 1.030 110 T CB 1.192 70.058 68.868 -0.003 0.000 0.912 110 T HN 0.968 nan 8.240 nan 0.000 0.483 111 T N 0.986 115.548 114.554 0.014 0.000 2.851 111 T HA 0.435 4.785 4.350 0.000 0.000 0.262 111 T C 0.767 175.477 174.700 0.017 0.000 1.043 111 T CA 0.316 62.431 62.100 0.025 0.000 1.140 111 T CB 0.136 69.023 68.868 0.032 0.000 0.872 111 T HN 0.750 nan 8.240 nan 0.000 0.446 112 A N -0.070 122.750 122.820 -0.001 0.000 2.601 112 A HA 0.676 4.996 4.320 0.000 0.000 0.291 112 A C -1.058 176.507 177.584 -0.033 0.000 1.075 112 A CA -0.848 51.183 52.037 -0.011 0.000 0.671 112 A CB 1.304 20.294 19.000 -0.016 0.000 1.277 112 A HN 0.207 nan 8.150 nan 0.000 0.417 113 S N -0.237 115.441 115.700 -0.036 0.000 2.513 113 S HA 0.588 5.058 4.470 0.000 0.000 0.299 113 S C -0.364 174.182 174.600 -0.090 0.000 1.087 113 S CA -0.552 57.608 58.200 -0.067 0.000 1.012 113 S CB 1.677 64.850 63.200 -0.045 0.000 1.044 113 S HN 0.890 nan 8.310 nan 0.000 0.485 114 V N 3.351 123.158 119.914 -0.178 0.000 2.521 114 V HA 0.174 4.294 4.120 0.000 0.000 0.286 114 V C 0.587 176.599 176.094 -0.136 0.000 1.034 114 V CA 0.018 62.172 62.300 -0.242 0.000 1.045 114 V CB -0.128 31.336 31.823 -0.599 0.000 0.974 114 V HN 0.697 nan 8.190 nan 0.000 0.480 115 R N 5.396 125.871 120.500 -0.041 0.000 2.608 115 R HA 0.334 4.674 4.340 0.000 0.000 0.277 115 R C -0.002 176.353 176.300 0.092 0.000 1.341 115 R CA -0.138 55.983 56.100 0.035 0.000 1.199 115 R CB 0.078 30.422 30.300 0.072 0.000 1.156 115 R HN 0.672 nan 8.270 nan 0.000 0.558 116 L N 2.321 123.606 121.223 0.103 0.000 2.912 116 L HA 0.161 4.501 4.340 0.000 0.000 0.240 116 L C 0.188 177.163 176.870 0.175 0.000 1.262 116 L CA -0.267 54.711 54.840 0.229 0.000 1.058 116 L CB -0.694 41.548 42.059 0.305 0.000 1.383 116 L HN 0.513 nan 8.230 nan 0.000 0.512 117 D N -1.323 119.150 120.400 0.122 0.000 2.497 117 D HA 0.310 4.950 4.640 0.000 0.000 0.243 117 D C 0.686 177.038 176.300 0.087 0.000 1.039 117 D CA -0.385 53.666 54.000 0.085 0.000 1.052 117 D CB 2.027 42.858 40.800 0.052 0.000 1.344 117 D HN -0.061 nan 8.370 nan 0.000 0.553 118 G N -0.871 107.959 108.800 0.049 0.000 2.651 118 G HA2 0.205 4.165 3.960 0.000 0.000 0.207 118 G HA3 0.205 4.165 3.960 0.000 0.000 0.207 118 G C 1.316 176.193 174.900 -0.037 0.000 1.131 118 G CA 0.615 45.740 45.100 0.042 0.000 0.816 118 G HN 0.617 nan 8.290 nan 0.000 0.534 119 A N 1.763 124.514 122.820 -0.115 0.000 1.972 119 A HA -0.021 4.299 4.320 0.000 0.000 0.219 119 A C 2.688 180.335 177.584 0.105 0.000 1.169 119 A CA 2.433 54.353 52.037 -0.195 0.000 0.635 119 A CB -0.708 18.254 19.000 -0.064 0.000 0.810 119 A HN 0.719 nan 8.150 nan 0.000 0.446 120 S N 0.335 116.126 115.700 0.151 0.000 2.383 120 S HA -0.141 4.329 4.470 0.000 0.000 0.229 120 S C 1.770 176.521 174.600 0.251 0.000 1.030 120 S CA 1.529 59.864 58.200 0.225 0.000 1.002 120 S CB -0.812 62.470 63.200 0.137 0.000 0.829 120 S HN 0.467 nan 8.310 nan 0.000 0.467 121 L N 0.791 122.139 121.223 0.208 0.000 2.265 121 L HA -0.045 4.295 4.340 0.000 0.000 0.215 121 L C 2.407 179.383 176.870 0.176 0.000 1.117 121 L CA 1.235 56.189 54.840 0.191 0.000 0.782 121 L CB -0.764 41.407 42.059 0.185 0.000 0.914 121 L HN 0.515 nan 8.230 nan 0.000 0.441 122 H N -1.789 117.235 119.070 -0.077 0.000 2.551 122 H HA 0.003 4.559 4.556 0.000 0.000 0.266 122 H C 1.331 176.321 175.328 -0.563 0.000 0.977 122 H CA 0.563 56.419 56.048 -0.320 0.000 1.163 122 H CB 0.383 29.884 29.762 -0.434 0.000 1.381 122 H HN 0.352 nan 8.280 nan 0.000 0.581 123 F N -0.320 119.660 119.950 0.049 0.000 2.667 123 F HA 0.427 4.954 4.527 0.000 0.000 0.288 123 F C 0.855 176.574 175.800 -0.137 0.000 1.086 123 F CA -0.026 57.943 58.000 -0.050 0.000 1.297 123 F CB 1.025 39.980 39.000 -0.074 0.000 1.059 123 F HN -0.042 nan 8.300 nan 0.000 0.624 124 A N 0.424 123.273 122.820 0.049 0.000 2.574 124 A HA 0.625 4.945 4.320 0.000 0.000 0.297 124 A C -2.796 174.812 177.584 0.040 0.000 1.062 124 A CA -1.453 50.537 52.037 -0.079 0.000 0.686 124 A CB 0.690 19.451 19.000 -0.398 0.000 1.285 124 A HN -0.179 nan 8.150 nan 0.000 0.403 125 P HA 0.114 nan 4.420 nan 0.000 0.271 125 P C 0.872 178.256 177.300 0.140 0.000 1.233 125 P CA -0.301 62.852 63.100 0.088 0.000 0.789 125 P CB 0.675 32.422 31.700 0.077 0.000 0.951 126 L N 1.648 122.942 121.223 0.118 0.000 2.129 126 L HA -0.211 4.129 4.340 0.000 0.000 0.212 126 L C 2.315 179.266 176.870 0.135 0.000 1.087 126 L CA 1.896 56.811 54.840 0.125 0.000 0.757 126 L CB -1.265 40.854 42.059 0.101 0.000 0.896 126 L HN 0.470 nan 8.230 nan 0.000 0.434 127 E N -1.083 119.194 120.200 0.129 0.000 2.265 127 E HA -0.261 4.089 4.350 0.000 0.000 0.196 127 E C 0.826 177.502 176.600 0.127 0.000 0.996 127 E CA 0.201 56.667 56.400 0.109 0.000 0.832 127 E CB -0.786 28.968 29.700 0.090 0.000 0.756 127 E HN 0.411 nan 8.360 nan 0.000 0.491 128 F N 4.333 124.306 119.950 0.039 0.000 2.495 128 F HA 0.180 4.707 4.527 0.000 0.000 0.365 128 F C -1.975 173.845 175.800 0.033 0.000 1.090 128 F CA -2.532 55.490 58.000 0.037 0.000 1.235 128 F CB 0.649 39.676 39.000 0.046 0.000 1.119 128 F HN -0.150 nan 8.300 nan 0.000 0.562 129 P HA 0.136 nan 4.420 nan 0.000 0.281 129 P C -1.146 176.149 177.300 -0.008 0.000 1.252 129 P CA -0.364 62.640 63.100 -0.161 0.000 0.778 129 P CB 1.180 32.724 31.700 -0.260 0.000 0.895 130 A N 4.142 127.002 122.820 0.067 0.000 3.048 130 A HA 0.222 4.542 4.320 0.000 0.000 0.264 130 A C 0.330 177.936 177.584 0.038 0.000 1.796 130 A CA -0.263 51.827 52.037 0.089 0.000 1.445 130 A CB -1.021 18.015 19.000 0.059 0.000 1.074 130 A HN 0.474 nan 8.150 nan 0.000 0.621 131 V N 1.825 121.758 119.914 0.032 0.000 2.481 131 V HA 0.664 4.784 4.120 0.000 0.000 0.286 131 V C 0.664 176.784 176.094 0.043 0.000 1.042 131 V CA -0.205 62.103 62.300 0.013 0.000 0.928 131 V CB 1.305 33.111 31.823 -0.030 0.000 0.986 131 V HN 0.888 nan 8.190 nan 0.000 0.462 132 A N 4.332 127.177 122.820 0.041 0.000 2.351 132 A HA 0.368 4.688 4.320 0.000 0.000 0.257 132 A C 0.101 177.730 177.584 0.076 0.000 1.087 132 A CA -0.196 51.872 52.037 0.051 0.000 0.798 132 A CB 0.131 19.154 19.000 0.038 0.000 1.033 132 A HN 1.038 nan 8.150 nan 0.000 0.488 133 D N 0.381 120.828 120.400 0.080 0.000 2.424 133 D HA 0.080 4.720 4.640 0.000 0.000 0.244 133 D C 0.699 177.071 176.300 0.121 0.000 1.134 133 D CA 0.074 54.137 54.000 0.105 0.000 0.881 133 D CB 0.139 40.992 40.800 0.088 0.000 1.191 133 D HN 0.420 nan 8.370 nan 0.000 0.445 134 F N 2.877 122.836 119.950 0.015 0.000 2.134 134 F HA -0.111 4.416 4.527 0.000 0.000 0.299 134 F C 1.813 177.619 175.800 0.010 0.000 1.097 134 F CA 1.337 59.343 58.000 0.010 0.000 1.264 134 F CB 0.154 39.158 39.000 0.006 0.000 1.001 134 F HN 0.531 nan 8.300 nan 0.000 0.479 135 E N -0.513 119.658 120.200 -0.049 0.000 2.072 135 E HA -0.213 4.137 4.350 0.000 0.000 0.191 135 E C 2.325 178.839 176.600 -0.143 0.000 0.985 135 E CA 1.434 57.750 56.400 -0.139 0.000 0.801 135 E CB -0.446 29.253 29.700 -0.000 0.000 0.750 135 E HN 0.450 nan 8.360 nan 0.000 0.452 136 C N 0.457 119.716 119.300 -0.068 0.000 2.446 136 C HA -0.092 4.368 4.460 0.000 0.000 0.277 136 C C 2.876 177.819 174.990 -0.078 0.000 1.275 136 C CA 1.043 60.032 59.018 -0.048 0.000 1.727 136 C CB -0.884 26.857 27.740 0.003 0.000 2.010 136 C HN 0.500 nan 8.230 nan 0.000 0.486 137 T N 0.634 115.129 114.554 -0.097 0.000 2.746 137 T HA -0.161 4.189 4.350 0.000 0.000 0.267 137 T C 1.816 176.414 174.700 -0.170 0.000 1.039 137 T CA 2.171 64.210 62.100 -0.103 0.000 1.142 137 T CB -0.526 68.302 68.868 -0.067 0.000 0.866 137 T HN 0.589 nan 8.240 nan 0.000 0.444 138 T N 2.068 116.431 114.554 -0.319 0.000 2.684 138 T HA -0.084 4.266 4.350 0.000 0.000 0.267 138 T C 2.388 176.979 174.700 -0.181 0.000 1.036 138 T CA 1.288 63.191 62.100 -0.328 0.000 1.148 138 T CB -0.602 67.945 68.868 -0.535 0.000 0.863 138 T HN 0.440 nan 8.240 nan 0.000 0.436 139 A N 0.931 123.661 122.820 -0.150 0.000 1.933 139 A HA 0.005 4.325 4.320 0.000 0.000 0.218 139 A C 2.307 179.850 177.584 -0.070 0.000 1.175 139 A CA 1.246 53.227 52.037 -0.093 0.000 0.628 139 A CB -0.809 18.147 19.000 -0.074 0.000 0.814 139 A HN 0.475 nan 8.150 nan 0.000 0.444 140 L N -0.829 120.355 121.223 -0.065 0.000 2.056 140 L HA -0.128 4.212 4.340 0.000 0.000 0.207 140 L C 2.521 179.367 176.870 -0.041 0.000 1.078 140 L CA 0.894 55.708 54.840 -0.043 0.000 0.749 140 L CB -0.445 41.596 42.059 -0.030 0.000 0.901 140 L HN 0.234 nan 8.230 nan 0.000 0.433 141 V N -0.503 119.379 119.914 -0.053 0.000 2.343 141 V HA -0.228 3.892 4.120 0.000 0.000 0.247 141 V C 2.534 178.602 176.094 -0.044 0.000 1.051 141 V CA 1.547 63.820 62.300 -0.045 0.000 1.036 141 V CB -0.424 31.367 31.823 -0.053 0.000 0.654 141 V HN 0.413 nan 8.190 nan 0.000 0.451 142 E N 0.294 120.461 120.200 -0.055 0.000 2.106 142 E HA -0.134 4.216 4.350 0.000 0.000 0.192 142 E C 2.345 178.921 176.600 -0.039 0.000 0.984 142 E CA 1.448 57.820 56.400 -0.047 0.000 0.806 142 E CB -0.510 29.157 29.700 -0.054 0.000 0.750 142 E HN 0.569 nan 8.360 nan 0.000 0.458 143 A N 1.358 124.154 122.820 -0.041 0.000 1.930 143 A HA -0.039 4.281 4.320 0.000 0.000 0.217 143 A C 2.395 179.957 177.584 -0.037 0.000 1.175 143 A CA 1.856 53.869 52.037 -0.040 0.000 0.627 143 A CB -0.474 18.501 19.000 -0.040 0.000 0.815 143 A HN 0.254 nan 8.150 nan 0.000 0.443 144 A N -0.501 122.303 122.820 -0.027 0.000 1.930 144 A HA -0.118 4.202 4.320 0.000 0.000 0.217 144 A C 2.131 179.709 177.584 -0.010 0.000 1.175 144 A CA 1.652 53.682 52.037 -0.011 0.000 0.627 144 A CB -0.343 18.657 19.000 -0.000 0.000 0.815 144 A HN 0.432 nan 8.150 nan 0.000 0.443 145 K N -0.503 119.886 120.400 -0.019 0.000 2.155 145 K HA -0.060 4.260 4.320 0.000 0.000 0.203 145 K C 2.369 178.958 176.600 -0.018 0.000 1.052 145 K CA 1.126 57.403 56.287 -0.017 0.000 0.948 145 K CB -0.113 32.374 32.500 -0.021 0.000 0.728 145 K HN 0.473 nan 8.250 nan 0.000 0.448 146 S N 1.517 117.201 115.700 -0.026 0.000 2.345 146 S HA -0.113 4.357 4.470 0.000 0.000 0.219 146 S C 1.944 176.524 174.600 -0.033 0.000 1.031 146 S CA 1.222 59.405 58.200 -0.028 0.000 0.984 146 S CB -0.090 63.090 63.200 -0.033 0.000 0.874 146 S HN 0.380 nan 8.310 nan 0.000 0.451 147 I N -0.703 119.838 120.570 -0.048 0.000 3.251 147 I HA 0.403 4.573 4.170 0.000 0.000 0.277 147 I C 0.780 176.872 176.117 -0.041 0.000 1.268 147 I CA 0.623 61.881 61.300 -0.070 0.000 1.449 147 I CB -0.511 37.406 38.000 -0.138 0.000 1.083 147 I HN 0.326 nan 8.210 nan 0.000 0.464 148 G N 1.052 109.850 108.800 -0.003 0.000 3.421 148 G HA2 0.320 4.280 3.960 0.000 0.000 0.656 148 G HA3 0.320 4.280 3.960 0.000 0.000 0.656 148 G C -0.494 174.490 174.900 0.140 0.000 1.007 148 G CA -0.308 44.817 45.100 0.043 0.000 0.811 148 G HN 1.194 nan 8.290 nan 0.000 0.433 149 A N 1.964 124.855 122.820 0.118 0.000 2.604 149 A HA 0.923 5.243 4.320 0.000 0.000 0.295 149 A C 0.062 177.659 177.584 0.022 0.000 1.067 149 A CA 0.081 52.212 52.037 0.157 0.000 0.683 149 A CB 1.304 20.453 19.000 0.249 0.000 1.281 149 A HN 1.542 nan 8.150 nan 0.000 0.407 150 T N 2.806 117.345 114.554 -0.025 0.000 2.738 150 T HA 0.467 4.817 4.350 0.000 0.000 0.294 150 T C -0.016 174.598 174.700 -0.144 0.000 0.914 150 T CA 0.553 62.600 62.100 -0.088 0.000 1.052 150 T CB -0.288 68.547 68.868 -0.055 0.000 0.897 150 T HN 0.592 nan 8.240 nan 0.000 0.522 151 T N 4.655 119.074 114.554 -0.225 0.000 2.823 151 T HA 0.397 4.747 4.350 0.000 0.000 0.279 151 T C -0.429 174.040 174.700 -0.385 0.000 0.998 151 T CA -0.801 61.185 62.100 -0.190 0.000 0.994 151 T CB 0.891 69.714 68.868 -0.074 0.000 0.960 151 T HN 0.529 nan 8.240 nan 0.000 0.448 152 H N 0.989 120.075 119.070 0.028 0.000 2.538 152 H HA 0.546 5.102 4.556 0.000 0.000 0.353 152 H C -0.977 174.366 175.328 0.025 0.000 1.109 152 H CA -0.596 55.476 56.048 0.040 0.000 1.192 152 H CB 1.858 31.651 29.762 0.052 0.000 1.555 152 H HN 0.277 nan 8.280 nan 0.000 0.518 153 V N 2.203 122.194 119.914 0.129 0.000 2.448 153 V HA 0.714 4.834 4.120 0.000 0.000 0.295 153 V C 0.557 176.695 176.094 0.073 0.000 1.025 153 V CA -0.226 62.118 62.300 0.075 0.000 0.859 153 V CB 1.307 33.157 31.823 0.044 0.000 0.988 153 V HN 1.104 nan 8.190 nan 0.000 0.431 154 G N 3.124 111.953 108.800 0.049 0.000 2.399 154 G HA2 0.388 4.348 3.960 0.000 0.000 0.256 154 G HA3 0.388 4.348 3.960 0.000 0.000 0.256 154 G C -1.401 173.501 174.900 0.004 0.000 1.236 154 G CA -0.410 44.709 45.100 0.032 0.000 0.914 154 G HN 0.515 nan 8.290 nan 0.000 0.482 155 V N 0.777 120.682 119.914 -0.014 0.000 2.607 155 V HA 0.639 4.759 4.120 0.000 0.000 0.289 155 V C 0.290 176.331 176.094 -0.089 0.000 1.053 155 V CA -0.054 62.216 62.300 -0.049 0.000 0.996 155 V CB 1.344 33.134 31.823 -0.054 0.000 0.995 155 V HN 0.758 nan 8.190 nan 0.000 0.476 156 T N 3.479 117.968 114.554 -0.110 0.000 2.829 156 T HA 0.633 4.983 4.350 0.000 0.000 0.280 156 T C -0.075 174.499 174.700 -0.209 0.000 0.999 156 T CA -0.278 61.738 62.100 -0.141 0.000 0.983 156 T CB 1.603 70.422 68.868 -0.081 0.000 0.968 156 T HN 0.914 nan 8.240 nan 0.000 0.446 157 A N 2.413 125.055 122.820 -0.297 0.000 2.302 157 A HA 0.594 4.914 4.320 0.000 0.000 0.295 157 A C 0.417 177.954 177.584 -0.078 0.000 1.235 157 A CA -0.410 51.423 52.037 -0.340 0.000 0.876 157 A CB 0.277 18.909 19.000 -0.613 0.000 1.133 157 A HN 0.628 nan 8.150 nan 0.000 0.533 158 S N 2.238 117.901 115.700 -0.062 0.000 2.461 158 S HA 0.499 4.969 4.470 0.000 0.000 0.322 158 S C -0.009 174.609 174.600 0.029 0.000 1.063 158 S CA -0.320 57.881 58.200 0.002 0.000 1.120 158 S CB 0.294 63.487 63.200 -0.010 0.000 0.968 158 S HN 0.914 nan 8.310 nan 0.000 0.467 159 S N 3.238 118.956 115.700 0.030 0.000 2.509 159 S HA 0.355 4.825 4.470 0.000 0.000 0.297 159 S C 0.463 175.048 174.600 -0.025 0.000 1.118 159 S CA -0.626 57.568 58.200 -0.010 0.000 1.074 159 S CB 1.184 64.311 63.200 -0.121 0.000 1.038 159 S HN 0.714 nan 8.310 nan 0.000 0.498 160 D N 1.870 122.259 120.400 -0.018 0.000 2.348 160 D HA 0.102 4.742 4.640 0.000 0.000 0.216 160 D C 0.741 177.024 176.300 -0.029 0.000 0.970 160 D CA 0.849 54.843 54.000 -0.009 0.000 0.889 160 D CB 0.195 41.006 40.800 0.018 0.000 0.912 160 D HN 0.713 nan 8.370 nan 0.000 0.524 161 T N -3.966 110.536 114.554 -0.087 0.000 2.916 161 T HA 0.291 4.641 4.350 0.000 0.000 0.292 161 T C 0.500 175.140 174.700 -0.100 0.000 1.055 161 T CA -0.877 61.187 62.100 -0.060 0.000 1.009 161 T CB 1.247 70.069 68.868 -0.077 0.000 1.118 161 T HN -0.133 nan 8.240 nan 0.000 0.497 162 F N 0.009 119.834 119.950 -0.209 0.000 2.335 162 F HA 0.204 4.731 4.527 0.000 0.000 0.296 162 F C 1.029 176.504 175.800 -0.542 0.000 1.091 162 F CA 0.703 58.462 58.000 -0.402 0.000 1.399 162 F CB -0.064 38.634 39.000 -0.502 0.000 1.067 162 F HN 0.687 nan 8.300 nan 0.000 0.520 163 Y N 0.520 120.776 120.300 -0.074 0.000 2.344 163 Y HA 0.152 4.702 4.550 0.000 0.000 0.261 163 Y C -0.462 175.264 175.900 -0.290 0.000 1.080 163 Y CA 0.419 58.431 58.100 -0.147 0.000 1.151 163 Y CB -1.932 36.524 38.460 -0.006 0.000 1.059 163 Y HN -0.216 nan 8.280 nan 0.000 0.490 164 P HA -0.083 nan 4.420 nan 0.000 0.217 164 P C 1.487 178.525 177.300 -0.437 0.000 1.151 164 P CA 2.168 65.131 63.100 -0.229 0.000 0.828 164 P CB -0.199 31.422 31.700 -0.133 0.000 0.788 165 G N -0.140 108.287 108.800 -0.620 0.000 2.509 165 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 165 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 165 G C 1.328 175.821 174.900 -0.678 0.000 1.124 165 G CA 0.260 44.753 45.100 -1.011 0.000 0.776 165 G HN 0.373 nan 8.290 nan 0.000 0.547 166 Q N -0.552 118.816 119.800 -0.719 0.000 2.188 166 Q HA 0.207 4.547 4.340 0.000 0.000 0.212 166 Q C -0.065 175.610 176.000 -0.542 0.000 0.846 166 Q CA -0.310 54.817 55.803 -1.126 0.000 0.989 166 Q CB 0.529 28.482 28.738 -1.310 0.000 1.114 166 Q HN 0.528 nan 8.270 nan 0.000 0.488 167 E N 1.667 121.669 120.200 -0.330 0.000 2.228 167 E HA -0.235 4.115 4.350 0.000 0.000 0.213 167 E C -0.848 175.585 176.600 -0.279 0.000 1.282 167 E CA 0.213 56.461 56.400 -0.254 0.000 0.707 167 E CB -0.361 29.336 29.700 -0.005 0.000 1.150 167 E HN 0.331 nan 8.360 nan 0.000 0.362 168 R N 0.119 120.441 120.500 -0.297 0.000 2.254 168 R HA 0.198 4.538 4.340 0.000 0.000 0.318 168 R C 0.280 176.465 176.300 -0.192 0.000 1.031 168 R CA -0.128 55.897 56.100 -0.126 0.000 0.905 168 R CB 0.508 30.805 30.300 -0.005 0.000 1.050 168 R HN 0.212 nan 8.270 nan 0.000 0.456 169 Y N 0.144 120.481 120.300 0.061 0.000 2.444 169 Y HA -0.006 4.544 4.550 0.000 0.000 0.249 169 Y C 0.722 176.650 175.900 0.047 0.000 1.134 169 Y CA -0.265 57.863 58.100 0.047 0.000 1.261 169 Y CB 0.542 39.019 38.460 0.028 0.000 1.143 169 Y HN 0.546 nan 8.280 nan 0.000 0.523 170 D N 1.507 122.024 120.400 0.195 0.000 2.767 170 D HA 0.022 4.662 4.640 0.000 0.000 0.231 170 D C 0.163 176.522 176.300 0.097 0.000 1.105 170 D CA 0.306 54.392 54.000 0.143 0.000 1.024 170 D CB -0.376 40.515 40.800 0.153 0.000 1.123 170 D HN 0.233 nan 8.370 nan 0.000 0.470 171 T N -3.723 110.859 114.554 0.047 0.000 2.831 171 T HA 0.202 4.552 4.350 0.000 0.000 0.287 171 T C 0.847 175.551 174.700 0.006 0.000 1.070 171 T CA -0.969 61.108 62.100 -0.038 0.000 1.010 171 T CB 1.163 69.986 68.868 -0.075 0.000 1.264 171 T HN 0.105 nan 8.240 nan 0.000 0.532 172 Y N 1.450 121.684 120.300 -0.111 0.000 2.128 172 Y HA -0.154 4.396 4.550 0.000 0.000 0.284 172 Y C 2.764 178.643 175.900 -0.034 0.000 1.154 172 Y CA 2.682 60.741 58.100 -0.069 0.000 1.149 172 Y CB -0.346 38.064 38.460 -0.084 0.000 0.976 172 Y HN 0.744 nan 8.280 nan 0.000 0.505 173 S N -0.980 114.637 115.700 -0.138 0.000 2.425 173 S HA 0.119 4.589 4.470 0.000 0.000 0.225 173 S C 1.873 176.414 174.600 -0.099 0.000 1.024 173 S CA 0.668 58.754 58.200 -0.189 0.000 0.951 173 S CB -0.584 62.604 63.200 -0.020 0.000 0.796 173 S HN 1.021 nan 8.310 nan 0.000 0.498 174 G N 1.992 110.780 108.800 -0.020 0.000 2.155 174 G HA2 -0.319 3.641 3.960 0.000 0.000 0.257 174 G HA3 -0.319 3.641 3.960 0.000 0.000 0.257 174 G C 0.019 175.016 174.900 0.162 0.000 0.983 174 G CA 0.441 45.582 45.100 0.068 0.000 0.676 174 G HN 1.028 nan 8.290 nan 0.000 0.528 175 R N -1.448 119.115 120.500 0.105 0.000 2.803 175 R HA 0.835 5.175 4.340 0.000 0.000 0.276 175 R C -1.025 175.307 176.300 0.054 0.000 0.978 175 R CA -1.052 55.131 56.100 0.138 0.000 0.939 175 R CB 2.256 32.607 30.300 0.084 0.000 1.179 175 R HN 0.244 nan 8.270 nan 0.000 0.472 176 V N 2.591 122.555 119.914 0.082 0.000 2.588 176 V HA 0.259 4.379 4.120 0.000 0.000 0.304 176 V C -0.077 176.082 176.094 0.109 0.000 1.042 176 V CA -1.077 61.221 62.300 -0.003 0.000 0.877 176 V CB 1.881 33.580 31.823 -0.206 0.000 0.996 176 V HN 0.693 nan 8.190 nan 0.000 0.425 177 V N 5.922 125.917 119.914 0.136 0.000 2.928 177 V HA 0.022 4.142 4.120 0.000 0.000 0.307 177 V C 1.893 178.091 176.094 0.173 0.000 1.105 177 V CA 0.749 63.148 62.300 0.165 0.000 1.223 177 V CB 0.813 32.760 31.823 0.205 0.000 0.930 177 V HN 0.972 nan 8.190 nan 0.000 0.499 178 R N 3.193 123.768 120.500 0.125 0.000 2.134 178 R HA -0.275 4.065 4.340 0.000 0.000 0.248 178 R C 1.963 178.300 176.300 0.062 0.000 1.143 178 R CA 2.777 58.930 56.100 0.087 0.000 0.957 178 R CB -0.575 29.764 30.300 0.066 0.000 0.867 178 R HN 0.998 nan 8.270 nan 0.000 0.441 179 H N -1.035 118.011 119.070 -0.040 0.000 2.387 179 H HA -0.142 4.414 4.556 0.000 0.000 0.299 179 H C 1.106 176.226 175.328 -0.346 0.000 1.099 179 H CA 2.299 58.218 56.048 -0.215 0.000 1.315 179 H CB -0.139 29.441 29.762 -0.303 0.000 1.380 179 H HN 0.253 nan 8.280 nan 0.000 0.513 180 F N -0.193 119.770 119.950 0.022 0.000 2.695 180 F HA 0.207 4.734 4.527 0.000 0.000 0.303 180 F C 0.814 176.592 175.800 -0.038 0.000 1.091 180 F CA -0.285 57.699 58.000 -0.027 0.000 1.300 180 F CB 0.379 39.407 39.000 0.046 0.000 1.071 180 F HN -0.183 nan 8.300 nan 0.000 0.578 181 K N 0.977 121.443 120.400 0.109 0.000 2.412 181 K HA 0.186 4.506 4.320 0.000 0.000 0.284 181 K C 1.081 177.698 176.600 0.029 0.000 1.046 181 K CA 0.830 57.185 56.287 0.114 0.000 0.999 181 K CB 0.471 33.036 32.500 0.109 0.000 0.941 181 K HN 0.410 nan 8.250 nan 0.000 0.474 182 G N 2.161 110.997 108.800 0.061 0.000 2.148 182 G HA2 -0.345 3.615 3.960 0.000 0.000 0.254 182 G HA3 -0.345 3.615 3.960 0.000 0.000 0.254 182 G C 0.941 175.767 174.900 -0.123 0.000 0.981 182 G CA 0.938 46.028 45.100 -0.017 0.000 0.670 182 G HN 0.649 nan 8.290 nan 0.000 0.528 183 S N -0.780 114.845 115.700 -0.126 0.000 2.387 183 S HA 0.054 4.524 4.470 0.000 0.000 0.226 183 S C 2.256 176.596 174.600 -0.434 0.000 1.026 183 S CA 1.579 59.555 58.200 -0.373 0.000 0.972 183 S CB -0.262 62.874 63.200 -0.106 0.000 0.814 183 S HN 0.623 nan 8.310 nan 0.000 0.477 184 M N 1.471 121.075 119.600 0.007 0.000 2.117 184 M HA -0.106 4.374 4.480 0.000 0.000 0.262 184 M C 2.405 178.726 176.300 0.034 0.000 1.065 184 M CA 1.963 57.369 55.300 0.178 0.000 1.114 184 M CB -0.270 32.499 32.600 0.281 0.000 1.361 184 M HN 0.468 nan 8.290 nan 0.000 0.408 185 E N -0.185 120.002 120.200 -0.022 0.000 2.118 185 E HA -0.290 4.060 4.350 0.000 0.000 0.195 185 E C 1.768 178.317 176.600 -0.085 0.000 0.992 185 E CA 1.690 58.068 56.400 -0.035 0.000 0.804 185 E CB 0.027 29.706 29.700 -0.035 0.000 0.741 185 E HN 0.549 nan 8.360 nan 0.000 0.458 186 E N -0.143 119.923 120.200 -0.222 0.000 2.047 186 E HA -0.174 4.176 4.350 0.000 0.000 0.191 186 E C 1.664 178.181 176.600 -0.138 0.000 0.987 186 E CA 1.743 57.969 56.400 -0.290 0.000 0.799 186 E CB -0.332 29.030 29.700 -0.563 0.000 0.752 186 E HN 0.384 nan 8.360 nan 0.000 0.449 187 W N 0.716 122.010 121.300 -0.010 0.000 2.358 187 W HA -0.170 4.490 4.660 -0.000 0.000 0.303 187 W C 2.555 179.037 176.519 -0.062 0.000 1.208 187 W CA 0.560 57.877 57.345 -0.047 0.000 1.274 187 W CB -0.223 29.177 29.460 -0.099 0.000 1.138 187 W HN 0.176 nan 8.180 nan 0.000 0.515 188 Q N 0.410 120.297 119.800 0.146 0.000 2.061 188 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 188 Q C 2.506 178.542 176.000 0.060 0.000 0.984 188 Q CA 1.856 57.700 55.803 0.068 0.000 0.846 188 Q CB -0.624 28.137 28.738 0.038 0.000 0.902 188 Q HN 0.330 nan 8.270 nan 0.000 0.421 189 A N 0.358 123.205 122.820 0.045 0.000 2.019 189 A HA -0.120 4.200 4.320 0.000 0.000 0.219 189 A C 1.837 179.452 177.584 0.052 0.000 1.164 189 A CA 1.138 53.194 52.037 0.033 0.000 0.644 189 A CB -0.321 18.682 19.000 0.006 0.000 0.805 189 A HN 0.311 nan 8.150 nan 0.000 0.449 190 M N -1.280 118.374 119.600 0.090 0.000 2.561 190 M HA 0.165 4.645 4.480 0.000 0.000 0.238 190 M C 1.295 177.646 176.300 0.085 0.000 1.131 190 M CA 0.750 56.114 55.300 0.106 0.000 1.046 190 M CB 0.255 32.968 32.600 0.190 0.000 1.532 190 M HN 0.606 nan 8.290 nan 0.000 0.497 191 G N 0.664 109.508 108.800 0.074 0.000 2.143 191 G HA2 -0.206 3.754 3.960 0.000 0.000 0.249 191 G HA3 -0.206 3.754 3.960 0.000 0.000 0.249 191 G C 0.055 174.977 174.900 0.036 0.000 0.981 191 G CA -0.166 44.969 45.100 0.059 0.000 0.665 191 G HN 0.313 nan 8.290 nan 0.000 0.528 192 V N 1.806 121.737 119.914 0.029 0.000 2.585 192 V HA 0.182 4.302 4.120 0.000 0.000 0.296 192 V C 1.883 177.923 176.094 -0.091 0.000 1.035 192 V CA 1.069 63.340 62.300 -0.048 0.000 1.084 192 V CB 1.139 32.910 31.823 -0.087 0.000 0.953 192 V HN 0.411 nan 8.190 nan 0.000 0.483 193 M N 3.629 123.161 119.600 -0.112 0.000 2.193 193 M HA 0.076 4.556 4.480 0.000 0.000 0.265 193 M C 0.692 176.880 176.300 -0.187 0.000 1.071 193 M CA 1.426 56.643 55.300 -0.138 0.000 1.140 193 M CB -0.108 32.432 32.600 -0.100 0.000 1.369 193 M HN 0.984 nan 8.290 nan 0.000 0.423 194 N N -2.267 116.302 118.700 -0.219 0.000 3.046 194 N HA 0.283 5.023 4.740 0.000 0.000 0.243 194 N C -1.825 173.517 175.510 -0.281 0.000 1.452 194 N CA -0.922 52.000 53.050 -0.213 0.000 0.882 194 N CB 1.068 39.491 38.487 -0.108 0.000 1.425 194 N HN -0.030 nan 8.380 nan 0.000 0.517 195 Y N -0.433 119.814 120.300 -0.090 0.000 2.352 195 Y HA 0.455 5.005 4.550 0.000 0.000 0.339 195 Y C -0.183 175.662 175.900 -0.093 0.000 0.992 195 Y CA -0.408 57.626 58.100 -0.110 0.000 1.100 195 Y CB 1.713 40.087 38.460 -0.144 0.000 1.192 195 Y HN 0.841 nan 8.280 nan 0.000 0.458 196 E N 0.644 120.906 120.200 0.102 0.000 2.391 196 E HA 0.492 4.842 4.350 0.000 0.000 0.256 196 E C -0.906 175.718 176.600 0.040 0.000 0.975 196 E CA -0.786 55.647 56.400 0.056 0.000 0.881 196 E CB 1.157 30.878 29.700 0.036 0.000 1.728 196 E HN 0.528 nan 8.360 nan 0.000 0.446 197 M N -0.622 118.997 119.600 0.033 0.000 2.289 197 M HA 0.329 4.809 4.480 0.000 0.000 0.335 197 M C -0.133 176.177 176.300 0.016 0.000 0.961 197 M CA 0.248 55.562 55.300 0.023 0.000 1.018 197 M CB 0.678 33.298 32.600 0.034 0.000 1.678 197 M HN 0.516 nan 8.290 nan 0.000 0.589 198 E N -0.743 119.465 120.200 0.013 0.000 2.535 198 E HA 0.064 4.414 4.350 0.000 0.000 0.216 198 E C 1.800 178.397 176.600 -0.005 0.000 0.845 198 E CA 0.582 56.986 56.400 0.006 0.000 1.306 198 E CB 0.393 30.099 29.700 0.010 0.000 1.291 198 E HN 0.297 nan 8.360 nan 0.000 0.635 199 S N 0.949 116.647 115.700 -0.003 0.000 2.368 199 S HA -0.121 4.349 4.470 0.000 0.000 0.225 199 S C 2.234 176.827 174.600 -0.012 0.000 1.030 199 S CA 1.026 59.221 58.200 -0.009 0.000 0.999 199 S CB -0.324 62.871 63.200 -0.007 0.000 0.844 199 S HN 0.227 nan 8.310 nan 0.000 0.459 200 A N 1.772 124.589 122.820 -0.005 0.000 1.883 200 A HA -0.062 4.258 4.320 0.000 0.000 0.217 200 A C 2.464 180.052 177.584 0.007 0.000 1.186 200 A CA 2.261 54.303 52.037 0.008 0.000 0.624 200 A CB -1.757 17.254 19.000 0.018 0.000 0.822 200 A HN 0.576 nan 8.150 nan 0.000 0.444 201 T N -0.055 114.496 114.554 -0.006 0.000 2.674 201 T HA -0.130 4.220 4.350 0.000 0.000 0.265 201 T C 1.889 176.515 174.700 -0.124 0.000 1.039 201 T CA 1.540 63.621 62.100 -0.030 0.000 1.150 201 T CB -0.455 68.403 68.868 -0.016 0.000 0.864 201 T HN 0.362 nan 8.240 nan 0.000 0.427 202 L N 1.038 122.192 121.223 -0.115 0.000 1.989 202 L HA -0.048 4.292 4.340 0.000 0.000 0.211 202 L C 2.212 178.989 176.870 -0.156 0.000 1.071 202 L CA 1.750 56.488 54.840 -0.170 0.000 0.749 202 L CB -0.663 41.332 42.059 -0.106 0.000 0.890 202 L HN 0.254 nan 8.230 nan 0.000 0.431 203 L N -1.340 119.842 121.223 -0.069 0.000 2.056 203 L HA -0.175 4.165 4.340 0.000 0.000 0.207 203 L C 2.373 179.249 176.870 0.009 0.000 1.078 203 L CA 1.624 56.453 54.840 -0.019 0.000 0.749 203 L CB -1.174 40.894 42.059 0.014 0.000 0.901 203 L HN 0.314 nan 8.230 nan 0.000 0.433 204 T N 0.683 115.243 114.554 0.009 0.000 2.701 204 T HA -0.217 4.133 4.350 0.000 0.000 0.263 204 T C 1.866 176.499 174.700 -0.111 0.000 1.040 204 T CA 1.933 64.068 62.100 0.058 0.000 1.147 204 T CB -0.251 68.669 68.868 0.088 0.000 0.865 204 T HN 0.445 nan 8.240 nan 0.000 0.426 205 M N 0.197 119.596 119.600 -0.336 0.000 2.296 205 M HA -0.008 4.472 4.480 0.000 0.000 0.265 205 M C 2.167 178.214 176.300 -0.421 0.000 1.064 205 M CA 1.478 56.358 55.300 -0.699 0.000 1.109 205 M CB -0.992 30.738 32.600 -1.451 0.000 1.396 205 M HN 0.188 nan 8.290 nan 0.000 0.430 206 C N 1.228 120.364 119.300 -0.273 0.000 2.522 206 C HA 0.221 4.681 4.460 0.000 0.000 0.280 206 C C 3.253 178.230 174.990 -0.023 0.000 1.303 206 C CA 0.889 59.818 59.018 -0.148 0.000 1.709 206 C CB -1.017 26.657 27.740 -0.109 0.000 2.071 206 C HN 0.759 nan 8.230 nan 0.000 0.492 207 A N 1.041 123.887 122.820 0.044 0.000 2.015 207 A HA -0.110 4.210 4.320 0.000 0.000 0.219 207 A C 2.117 179.819 177.584 0.196 0.000 1.163 207 A CA 2.032 54.172 52.037 0.171 0.000 0.646 207 A CB -0.547 18.629 19.000 0.293 0.000 0.806 207 A HN 0.701 nan 8.150 nan 0.000 0.448 208 S N -1.930 113.768 115.700 -0.003 0.000 2.556 208 S HA 0.184 4.654 4.470 0.000 0.000 0.216 208 S C 0.929 175.485 174.600 -0.074 0.000 0.970 208 S CA 0.195 58.286 58.200 -0.182 0.000 0.912 208 S CB 0.113 62.978 63.200 -0.558 0.000 0.790 208 S HN 0.626 nan 8.310 nan 0.000 0.504 209 Q N 0.247 120.029 119.800 -0.030 0.000 2.093 209 Q HA 0.338 4.678 4.340 0.000 0.000 0.217 209 Q C 0.645 176.660 176.000 0.025 0.000 0.785 209 Q CA 0.081 55.881 55.803 -0.005 0.000 1.038 209 Q CB 1.126 29.848 28.738 -0.027 0.000 1.190 209 Q HN 0.641 nan 8.270 nan 0.000 0.468 210 G N 1.565 110.391 108.800 0.043 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 -0.161 174.781 174.900 0.070 0.000 1.024 210 G CA 0.173 45.308 45.100 0.059 0.000 0.755 210 G HN 0.241 nan 8.290 nan 0.000 0.507 211 L N -0.391 120.878 121.223 0.076 0.000 2.325 211 L HA 0.625 4.965 4.340 0.000 0.000 0.278 211 L C 0.977 177.926 176.870 0.132 0.000 1.023 211 L CA -1.116 53.801 54.840 0.128 0.000 0.811 211 L CB 1.387 43.546 42.059 0.167 0.000 1.249 211 L HN 0.059 nan 8.230 nan 0.000 0.431 212 R N 1.968 122.561 120.500 0.155 0.000 2.308 212 R HA 0.722 5.062 4.340 0.000 0.000 0.305 212 R C -0.639 175.766 176.300 0.174 0.000 1.053 212 R CA -0.418 55.759 56.100 0.129 0.000 0.957 212 R CB 1.388 31.741 30.300 0.087 0.000 1.022 212 R HN 0.704 nan 8.270 nan 0.000 0.461 213 A N 1.607 124.502 122.820 0.124 0.000 2.449 213 A HA 0.771 5.091 4.320 0.000 0.000 0.302 213 A C -0.648 176.980 177.584 0.075 0.000 1.048 213 A CA -0.661 51.449 52.037 0.121 0.000 0.708 213 A CB 2.127 21.170 19.000 0.071 0.000 1.274 213 A HN 0.760 nan 8.150 nan 0.000 0.410 214 G N -0.014 108.827 108.800 0.069 0.000 2.563 214 G HA2 0.662 4.622 3.960 0.000 0.000 0.302 214 G HA3 0.662 4.622 3.960 0.000 0.000 0.302 214 G C -1.161 173.760 174.900 0.036 0.000 1.301 214 G CA -0.567 44.556 45.100 0.038 0.000 0.965 214 G HN 1.005 nan 8.290 nan 0.000 0.480 215 M N 2.053 121.667 119.600 0.022 0.000 2.213 215 M HA 0.696 5.176 4.480 0.000 0.000 0.286 215 M C -1.790 174.519 176.300 0.016 0.000 1.008 215 M CA -0.851 54.461 55.300 0.020 0.000 0.937 215 M CB 1.910 34.518 32.600 0.014 0.000 1.600 215 M HN 0.616 nan 8.290 nan 0.000 0.450 216 V N 4.160 124.084 119.914 0.018 0.000 2.841 216 V HA 1.041 5.161 4.120 0.000 0.000 0.310 216 V C -1.605 174.503 176.094 0.023 0.000 1.090 216 V CA 0.048 62.360 62.300 0.019 0.000 0.930 216 V CB 1.994 33.827 31.823 0.016 0.000 1.014 216 V HN 1.161 nan 8.190 nan 0.000 0.425 217 A N 3.709 126.545 122.820 0.027 0.000 2.520 217 A HA 0.885 5.205 4.320 0.000 0.000 0.298 217 A C -0.284 177.320 177.584 0.034 0.000 1.051 217 A CA -0.106 51.947 52.037 0.027 0.000 0.690 217 A CB 1.857 20.869 19.000 0.021 0.000 1.281 217 A HN 1.523 nan 8.150 nan 0.000 0.402 218 G N 0.261 109.081 108.800 0.033 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 -0.478 174.435 174.900 0.021 0.000 1.123 218 G CA -0.349 44.771 45.100 0.033 0.000 0.873 218 G HN 0.915 nan 8.290 nan 0.000 0.460 219 V N 3.897 123.819 119.914 0.013 0.000 2.439 219 V HA 0.093 4.213 4.120 0.000 0.000 0.271 219 V C 1.276 177.370 176.094 0.001 0.000 1.040 219 V CA 0.096 62.397 62.300 0.002 0.000 1.002 219 V CB 0.490 32.306 31.823 -0.012 0.000 1.000 219 V HN 0.769 nan 8.190 nan 0.000 0.477 220 I N 2.996 123.571 120.570 0.009 0.000 4.070 220 I HA 0.472 4.642 4.170 0.000 0.000 0.328 220 I C 0.254 176.379 176.117 0.013 0.000 1.298 220 I CA 0.327 61.634 61.300 0.012 0.000 1.173 220 I CB 0.819 38.831 38.000 0.021 0.000 1.051 220 I HN 0.385 nan 8.210 nan 0.000 0.409 221 V N 1.623 121.543 119.914 0.010 0.000 2.932 221 V HA 0.422 4.542 4.120 0.000 0.000 0.307 221 V C -1.538 174.551 176.094 -0.008 0.000 1.147 221 V CA -0.597 61.707 62.300 0.008 0.000 0.951 221 V CB 2.465 34.302 31.823 0.023 0.000 1.031 221 V HN 0.341 nan 8.190 nan 0.000 0.426 222 N N 4.446 123.138 118.700 -0.013 0.000 2.417 222 N HA 0.368 5.108 4.740 0.000 0.000 0.274 222 N C 0.689 176.194 175.510 -0.009 0.000 0.987 222 N CA -0.584 52.450 53.050 -0.027 0.000 0.912 222 N CB 1.758 40.220 38.487 -0.043 0.000 1.177 222 N HN 0.534 nan 8.380 nan 0.000 0.490 223 R N 0.992 121.491 120.500 -0.001 0.000 2.285 223 R HA -0.038 4.302 4.340 0.000 0.000 0.213 223 R C 1.278 177.591 176.300 0.021 0.000 1.068 223 R CA 1.022 57.135 56.100 0.020 0.000 1.004 223 R CB -0.513 29.817 30.300 0.051 0.000 0.873 223 R HN 0.682 nan 8.270 nan 0.000 0.467 224 T N -2.458 112.099 114.554 0.006 0.000 3.129 224 T HA 0.010 4.360 4.350 0.000 0.000 0.251 224 T C 1.535 176.239 174.700 0.007 0.000 1.117 224 T CA 0.306 62.410 62.100 0.007 0.000 1.034 224 T CB 0.239 69.106 68.868 -0.003 0.000 0.968 224 T HN 0.404 nan 8.240 nan 0.000 0.526 225 Q N -0.085 119.718 119.800 0.005 0.000 2.563 225 Q HA 0.259 4.599 4.340 0.000 0.000 0.236 225 Q C 0.520 176.527 176.000 0.012 0.000 0.792 225 Q CA -0.428 55.379 55.803 0.006 0.000 0.960 225 Q CB 0.234 28.973 28.738 0.001 0.000 1.304 225 Q HN 0.500 nan 8.270 nan 0.000 0.566 226 Q N 0.460 120.267 119.800 0.013 0.000 2.462 226 Q HA 0.320 4.660 4.340 0.000 0.000 0.285 226 Q C -0.603 175.412 176.000 0.024 0.000 1.035 226 Q CA -0.269 55.546 55.803 0.019 0.000 0.799 226 Q CB 2.211 30.958 28.738 0.016 0.000 1.452 226 Q HN 0.131 nan 8.270 nan 0.000 0.404 227 E N 1.313 121.533 120.200 0.034 0.000 2.399 227 E HA 0.282 4.632 4.350 0.000 0.000 0.205 227 E C -0.236 176.395 176.600 0.053 0.000 0.906 227 E CA 0.311 56.737 56.400 0.044 0.000 0.998 227 E CB 0.398 30.132 29.700 0.057 0.000 1.002 227 E HN 0.650 nan 8.360 nan 0.000 0.501 228 I N 3.211 123.808 120.570 0.045 0.000 2.291 228 I HA 0.349 4.519 4.170 0.000 0.000 0.290 228 I C -2.117 174.020 176.117 0.033 0.000 1.050 228 I CA -2.090 59.237 61.300 0.044 0.000 1.245 228 I CB 0.915 38.938 38.000 0.039 0.000 1.405 228 I HN -0.036 nan 8.210 nan 0.000 0.478 229 P HA 0.196 nan 4.420 nan 0.000 0.277 229 P C -0.799 176.512 177.300 0.018 0.000 1.240 229 P CA -0.598 62.517 63.100 0.025 0.000 0.798 229 P CB 0.576 32.294 31.700 0.030 0.000 0.979 230 N N 0.744 119.451 118.700 0.012 0.000 2.455 230 N HA 0.349 5.089 4.740 0.000 0.000 0.280 230 N C -0.228 175.286 175.510 0.006 0.000 1.055 230 N CA -0.606 52.449 53.050 0.009 0.000 0.961 230 N CB 0.589 39.080 38.487 0.006 0.000 1.121 230 N HN 0.348 nan 8.380 nan 0.000 0.476 231 A N 3.041 125.864 122.820 0.005 0.000 3.033 231 A HA 0.116 4.436 4.320 0.000 0.000 0.250 231 A C 0.853 178.437 177.584 0.001 0.000 1.633 231 A CA -0.099 51.939 52.037 0.002 0.000 1.290 231 A CB -0.823 18.178 19.000 0.000 0.000 1.048 231 A HN 0.898 nan 8.150 nan 0.000 0.648 232 E N -1.390 118.811 120.200 0.002 0.000 2.926 232 E HA -0.060 4.290 4.350 0.000 0.000 0.232 232 E C 1.186 177.787 176.600 0.001 0.000 1.095 232 E CA 1.014 57.414 56.400 0.001 0.000 1.755 232 E CB -0.132 29.569 29.700 0.001 0.000 2.411 232 E HN 0.428 nan 8.360 nan 0.000 1.046 233 T N 1.975 116.529 114.554 0.000 0.000 2.821 233 T HA -0.041 4.309 4.350 0.000 0.000 0.267 233 T C 1.983 176.682 174.700 -0.000 0.000 1.046 233 T CA 1.327 63.425 62.100 -0.003 0.000 1.139 233 T CB -0.139 68.726 68.868 -0.006 0.000 0.871 233 T HN 0.131 nan 8.240 nan 0.000 0.454 234 M N 1.173 120.774 119.600 0.003 0.000 2.080 234 M HA -0.168 4.312 4.480 0.000 0.000 0.260 234 M C 2.989 179.293 176.300 0.005 0.000 1.068 234 M CA 2.196 57.499 55.300 0.005 0.000 1.109 234 M CB -0.479 32.124 32.600 0.005 0.000 1.342 234 M HN 0.382 nan 8.290 nan 0.000 0.405 235 K N -0.271 120.131 120.400 0.003 0.000 2.097 235 K HA -0.185 4.135 4.320 0.000 0.000 0.205 235 K C 1.599 178.206 176.600 0.012 0.000 1.050 235 K CA 1.761 58.049 56.287 0.003 0.000 0.938 235 K CB -0.956 31.543 32.500 -0.001 0.000 0.718 235 K HN 0.369 nan 8.250 nan 0.000 0.442 236 Q N 0.485 120.294 119.800 0.016 0.000 2.083 236 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 236 Q C 2.259 178.290 176.000 0.052 0.000 0.969 236 Q CA 2.539 58.361 55.803 0.031 0.000 0.838 236 Q CB -0.647 28.102 28.738 0.019 0.000 0.900 236 Q HN 0.586 nan 8.270 nan 0.000 0.436 237 T N 0.641 115.210 114.554 0.026 0.000 2.746 237 T HA -0.167 4.183 4.350 0.000 0.000 0.267 237 T C 1.512 176.250 174.700 0.063 0.000 1.039 237 T CA 1.425 63.544 62.100 0.031 0.000 1.142 237 T CB -0.271 68.600 68.868 0.004 0.000 0.866 237 T HN 0.491 nan 8.240 nan 0.000 0.444 238 E N 0.751 120.974 120.200 0.038 0.000 2.058 238 E HA -0.143 4.207 4.350 0.000 0.000 0.194 238 E C 2.394 179.013 176.600 0.032 0.000 0.997 238 E CA 1.268 57.685 56.400 0.028 0.000 0.801 238 E CB -0.088 29.617 29.700 0.008 0.000 0.746 238 E HN 0.322 nan 8.360 nan 0.000 0.450 239 S N -0.633 115.088 115.700 0.035 0.000 2.368 239 S HA -0.197 4.273 4.470 0.000 0.000 0.225 239 S C 1.698 176.320 174.600 0.036 0.000 1.030 239 S CA 1.415 59.629 58.200 0.024 0.000 0.999 239 S CB -0.418 62.795 63.200 0.023 0.000 0.844 239 S HN 0.418 nan 8.310 nan 0.000 0.459 240 H N 1.077 120.140 119.070 -0.013 0.000 2.353 240 H HA 0.035 4.591 4.556 0.000 0.000 0.300 240 H C 2.107 177.428 175.328 -0.011 0.000 1.090 240 H CA 1.568 57.609 56.048 -0.011 0.000 1.327 240 H CB -0.279 29.479 29.762 -0.006 0.000 1.383 240 H HN 0.364 nan 8.280 nan 0.000 0.508 241 A N -0.452 122.438 122.820 0.116 0.000 1.929 241 A HA -0.070 4.250 4.320 0.000 0.000 0.216 241 A C 2.595 180.183 177.584 0.007 0.000 1.176 241 A CA 1.292 53.364 52.037 0.059 0.000 0.628 241 A CB -0.688 18.345 19.000 0.055 0.000 0.816 241 A HN 0.309 nan 8.150 nan 0.000 0.444 242 V N 0.356 120.268 119.914 -0.004 0.000 2.343 242 V HA -0.239 3.881 4.120 0.000 0.000 0.247 242 V C 3.205 179.273 176.094 -0.043 0.000 1.051 242 V CA 2.607 64.892 62.300 -0.025 0.000 1.036 242 V CB -1.007 30.797 31.823 -0.032 0.000 0.654 242 V HN 0.726 nan 8.190 nan 0.000 0.451 243 K N -0.199 120.161 120.400 -0.066 0.000 2.147 243 K HA -0.107 4.213 4.320 0.000 0.000 0.205 243 K C 1.888 178.437 176.600 -0.086 0.000 1.049 243 K CA 1.892 58.125 56.287 -0.091 0.000 0.936 243 K CB -0.742 31.672 32.500 -0.143 0.000 0.722 243 K HN 0.558 nan 8.250 nan 0.000 0.446 244 I N -0.192 120.329 120.570 -0.081 0.000 2.286 244 I HA -0.164 4.006 4.170 0.000 0.000 0.245 244 I C 2.428 178.523 176.117 -0.037 0.000 1.104 244 I CA 0.810 62.075 61.300 -0.057 0.000 1.397 244 I CB 0.062 38.043 38.000 -0.032 0.000 1.072 244 I HN 0.199 nan 8.210 nan 0.000 0.417 245 V N 0.268 120.166 119.914 -0.026 0.000 2.515 245 V HA -0.191 3.929 4.120 0.000 0.000 0.250 245 V C 2.334 178.414 176.094 -0.024 0.000 1.058 245 V CA 1.546 63.835 62.300 -0.018 0.000 1.064 245 V CB 0.201 32.020 31.823 -0.007 0.000 0.675 245 V HN 0.201 nan 8.190 nan 0.000 0.461 246 V N 0.022 119.918 119.914 -0.030 0.000 2.358 246 V HA -0.190 3.930 4.120 0.000 0.000 0.246 246 V C 2.513 178.587 176.094 -0.032 0.000 1.047 246 V CA 2.230 64.512 62.300 -0.030 0.000 1.035 246 V CB -0.565 31.238 31.823 -0.034 0.000 0.658 246 V HN 0.671 nan 8.190 nan 0.000 0.452 247 E N 0.862 121.039 120.200 -0.038 0.000 2.110 247 E HA -0.159 4.191 4.350 0.000 0.000 0.193 247 E C 2.076 178.654 176.600 -0.035 0.000 0.988 247 E CA 1.627 58.004 56.400 -0.038 0.000 0.804 247 E CB -0.429 29.243 29.700 -0.046 0.000 0.745 247 E HN 0.510 nan 8.360 nan 0.000 0.458 248 A N 0.692 123.491 122.820 -0.035 0.000 1.930 248 A HA 0.019 4.339 4.320 0.000 0.000 0.217 248 A C 2.431 179.995 177.584 -0.032 0.000 1.175 248 A CA 1.815 53.831 52.037 -0.035 0.000 0.627 248 A CB -0.928 18.053 19.000 -0.032 0.000 0.815 248 A HN 0.380 nan 8.150 nan 0.000 0.443 249 A N 0.026 122.829 122.820 -0.028 0.000 1.933 249 A HA -0.176 4.144 4.320 0.000 0.000 0.218 249 A C 2.195 179.762 177.584 -0.028 0.000 1.175 249 A CA 1.530 53.550 52.037 -0.028 0.000 0.628 249 A CB -0.469 18.515 19.000 -0.026 0.000 0.814 249 A HN 0.563 nan 8.150 nan 0.000 0.444 250 R N -0.776 119.707 120.500 -0.027 0.000 2.105 250 R HA -0.114 4.226 4.340 0.000 0.000 0.239 250 R C 2.219 178.504 176.300 -0.025 0.000 1.135 250 R CA 1.695 57.780 56.100 -0.025 0.000 0.967 250 R CB -0.247 30.038 30.300 -0.024 0.000 0.861 250 R HN 0.467 nan 8.270 nan 0.000 0.442 251 R N 0.008 120.491 120.500 -0.029 0.000 2.236 251 R HA 0.059 4.399 4.340 0.000 0.000 0.208 251 R C 1.407 177.690 176.300 -0.029 0.000 1.036 251 R CA 0.610 56.692 56.100 -0.030 0.000 1.001 251 R CB 0.203 30.481 30.300 -0.037 0.000 0.896 251 R HN 0.172 nan 8.270 nan 0.000 0.464 252 L N 0.287 121.493 121.223 -0.029 0.000 2.693 252 L HA 0.222 4.562 4.340 0.000 0.000 0.235 252 L C 0.228 177.083 176.870 -0.025 0.000 1.127 252 L CA -0.238 54.586 54.840 -0.027 0.000 0.914 252 L CB 0.238 42.280 42.059 -0.029 0.000 1.193 252 L HN 0.039 nan 8.230 nan 0.000 0.502 253 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 42.046 42.059 -0.022 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502