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 1rxu_1_F 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 0.000 174.596 174.600 -0.007 0.000 1.055 4 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 4 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 5 D N 1.104 121.505 120.400 0.002 0.000 2.366 5 D HA 0.196 4.837 4.640 0.001 0.000 0.205 5 D C 0.776 177.093 176.300 0.029 0.000 1.022 5 D CA 1.334 55.343 54.000 0.015 0.000 0.868 5 D CB 0.771 41.581 40.800 0.015 0.000 0.953 5 D HN 0.616 nan 8.370 nan 0.000 0.514 6 V N -2.295 117.634 119.914 0.025 0.000 2.914 6 V HA 0.391 4.512 4.120 0.001 0.000 0.314 6 V C 0.827 176.953 176.094 0.054 0.000 1.084 6 V CA -1.042 61.290 62.300 0.054 0.000 0.963 6 V CB 1.727 33.576 31.823 0.043 0.000 1.025 6 V HN -0.081 nan 8.190 nan 0.000 0.432 7 F N 0.965 120.875 119.950 -0.066 0.000 2.186 7 F HA -0.025 4.503 4.527 0.001 0.000 0.299 7 F C 1.935 177.543 175.800 -0.320 0.000 1.090 7 F CA 2.349 60.231 58.000 -0.197 0.000 1.307 7 F CB 0.231 39.086 39.000 -0.241 0.000 1.019 7 F HN 0.839 nan 8.300 nan 0.000 0.489 8 H N -1.252 117.720 119.070 -0.163 0.000 2.481 8 H HA 0.203 4.759 4.556 0.001 0.000 0.291 8 H C 1.982 177.193 175.328 -0.194 0.000 1.009 8 H CA 0.839 56.744 56.048 -0.238 0.000 1.282 8 H CB -0.128 29.511 29.762 -0.205 0.000 1.457 8 H HN 0.103 nan 8.280 nan 0.000 0.525 9 L N -0.034 121.147 121.223 -0.070 0.000 2.395 9 L HA 0.117 4.458 4.340 0.001 0.000 0.218 9 L C 0.906 177.838 176.870 0.104 0.000 1.130 9 L CA 0.682 55.523 54.840 0.001 0.000 0.826 9 L CB -0.447 41.585 42.059 -0.044 0.000 0.941 9 L HN 0.536 nan 8.230 nan 0.000 0.451 10 G N 1.589 110.357 108.800 -0.053 0.000 2.338 10 G HA2 -0.271 3.690 3.960 0.001 0.000 0.296 10 G HA3 -0.271 3.690 3.960 0.001 0.000 0.296 10 G C -0.234 174.698 174.900 0.052 0.000 1.040 10 G CA 0.185 45.246 45.100 -0.065 0.000 1.004 10 G HN 0.271 nan 8.290 nan 0.000 0.509 11 L N -0.472 120.765 121.223 0.023 0.000 2.333 11 L HA 0.895 5.235 4.340 0.001 0.000 0.263 11 L C 0.642 177.520 176.870 0.013 0.000 1.014 11 L CA -0.637 54.219 54.840 0.027 0.000 0.820 11 L CB 2.487 44.566 42.059 0.034 0.000 1.352 11 L HN 0.380 nan 8.230 nan 0.000 0.421 12 T N -3.516 111.044 114.554 0.010 0.000 2.908 12 T HA 0.305 4.656 4.350 0.001 0.000 0.290 12 T C 0.533 175.237 174.700 0.008 0.000 1.034 12 T CA -0.840 61.264 62.100 0.007 0.000 1.010 12 T CB 2.079 70.949 68.868 0.003 0.000 1.068 12 T HN 0.635 nan 8.240 nan 0.000 0.481 13 K N 0.845 121.250 120.400 0.008 0.000 2.160 13 K HA -0.192 4.129 4.320 0.001 0.000 0.206 13 K C 2.022 178.624 176.600 0.003 0.000 1.047 13 K CA 1.538 57.829 56.287 0.007 0.000 0.930 13 K CB -0.191 32.313 32.500 0.008 0.000 0.720 13 K HN 0.698 nan 8.250 nan 0.000 0.450 14 N N 0.372 119.073 118.700 0.001 0.000 2.244 14 N HA -0.142 4.599 4.740 0.001 0.000 0.183 14 N C 0.819 176.326 175.510 -0.005 0.000 1.016 14 N CA 0.974 54.023 53.050 -0.002 0.000 0.866 14 N CB 0.081 38.566 38.487 -0.003 0.000 0.980 14 N HN 0.232 nan 8.380 nan 0.000 0.430 15 D N 0.748 121.146 120.400 -0.004 0.000 2.178 15 D HA -0.112 4.529 4.640 0.001 0.000 0.201 15 D C 1.810 178.107 176.300 -0.006 0.000 0.980 15 D CA 0.606 54.601 54.000 -0.008 0.000 0.842 15 D CB 0.040 40.837 40.800 -0.006 0.000 0.948 15 D HN 0.261 nan 8.370 nan 0.000 0.472 16 L N 0.046 121.268 121.223 -0.002 0.000 2.240 16 L HA 0.002 4.342 4.340 0.001 0.000 0.211 16 L C 0.825 177.692 176.870 -0.005 0.000 1.106 16 L CA 0.692 55.531 54.840 -0.002 0.000 0.793 16 L CB -0.357 41.700 42.059 -0.003 0.000 0.927 16 L HN -0.014 nan 8.230 nan 0.000 0.446 17 Q N -0.495 119.302 119.800 -0.005 0.000 2.468 17 Q HA -0.247 4.094 4.340 0.001 0.000 0.289 17 Q C 0.994 176.990 176.000 -0.007 0.000 1.299 17 Q CA 0.374 56.174 55.803 -0.006 0.000 0.838 17 Q CB -1.646 27.089 28.738 -0.005 0.000 1.195 17 Q HN 0.618 nan 8.270 nan 0.000 0.456 18 G N -2.299 106.496 108.800 -0.008 0.000 2.143 18 G HA2 -0.249 3.711 3.960 0.001 0.000 0.249 18 G HA3 -0.249 3.711 3.960 0.001 0.000 0.249 18 G C 0.255 175.145 174.900 -0.017 0.000 0.981 18 G CA 0.168 45.262 45.100 -0.010 0.000 0.665 18 G HN 1.173 nan 8.290 nan 0.000 0.528 19 A N -0.002 122.806 122.820 -0.020 0.000 2.531 19 A HA 0.605 4.926 4.320 0.001 0.000 0.236 19 A C 1.471 179.025 177.584 -0.051 0.000 1.062 19 A CA 1.738 53.756 52.037 -0.031 0.000 0.760 19 A CB 0.254 19.237 19.000 -0.028 0.000 0.995 19 A HN 1.559 nan 8.150 nan 0.000 0.501 20 T N 0.010 114.523 114.554 -0.069 0.000 3.016 20 T HA 0.369 4.720 4.350 0.001 0.000 0.271 20 T C 0.111 174.711 174.700 -0.167 0.000 0.968 20 T CA 0.035 62.075 62.100 -0.100 0.000 0.891 20 T CB -0.395 68.433 68.868 -0.066 0.000 1.149 20 T HN 0.506 nan 8.240 nan 0.000 0.524 21 L N 1.779 122.911 121.223 -0.151 0.000 2.346 21 L HA 0.868 5.209 4.340 0.001 0.000 0.276 21 L C -1.340 175.418 176.870 -0.187 0.000 1.006 21 L CA -0.954 53.774 54.840 -0.186 0.000 0.817 21 L CB 1.759 43.755 42.059 -0.105 0.000 1.272 21 L HN 0.217 nan 8.230 nan 0.000 0.421 22 A N 5.862 128.530 122.820 -0.253 0.000 2.356 22 A HA 0.658 4.979 4.320 0.001 0.000 0.310 22 A C -0.905 176.658 177.584 -0.034 0.000 1.075 22 A CA -0.540 51.416 52.037 -0.134 0.000 0.746 22 A CB 0.946 19.854 19.000 -0.154 0.000 1.221 22 A HN 0.672 nan 8.150 nan 0.000 0.443 23 I N 2.745 123.321 120.570 0.010 0.000 2.371 23 I HA 0.336 4.507 4.170 0.001 0.000 0.290 23 I C -0.126 176.034 176.117 0.070 0.000 1.028 23 I CA -0.498 60.824 61.300 0.036 0.000 1.345 23 I CB 1.589 39.600 38.000 0.018 0.000 1.407 23 I HN 0.464 nan 8.210 nan 0.000 0.501 24 V N 5.752 125.722 119.914 0.093 0.000 2.289 24 V HA 0.482 4.603 4.120 0.001 0.000 0.272 24 V C -2.487 173.651 176.094 0.073 0.000 1.026 24 V CA -1.896 60.471 62.300 0.111 0.000 0.807 24 V CB 0.435 32.359 31.823 0.168 0.000 1.044 24 V HN 0.470 nan 8.190 nan 0.000 0.443 25 P HA 0.322 nan 4.420 nan 0.000 0.276 25 P C 0.850 178.169 177.300 0.033 0.000 1.261 25 P CA 0.336 63.454 63.100 0.029 0.000 0.800 25 P CB 1.795 33.499 31.700 0.008 0.000 1.066 26 G N -0.549 108.260 108.800 0.014 0.000 2.486 26 G HA2 -0.039 3.921 3.960 0.001 0.000 0.210 26 G HA3 -0.039 3.921 3.960 0.001 0.000 0.210 26 G C 0.219 175.110 174.900 -0.015 0.000 1.168 26 G CA 0.367 45.470 45.100 0.005 0.000 0.820 26 G HN 0.518 nan 8.290 nan 0.000 0.544 27 D N 0.672 121.060 120.400 -0.021 0.000 2.317 27 D HA 0.283 4.923 4.640 0.001 0.000 0.252 27 D C -1.477 174.806 176.300 -0.028 0.000 1.174 27 D CA -2.364 51.616 54.000 -0.034 0.000 0.866 27 D CB 1.962 42.741 40.800 -0.036 0.000 1.127 27 D HN -0.037 nan 8.370 nan 0.000 0.467 28 P HA -0.053 nan 4.420 nan 0.000 0.222 28 P C 0.427 177.715 177.300 -0.020 0.000 1.147 28 P CA 0.714 63.809 63.100 -0.009 0.000 0.790 28 P CB 0.353 32.045 31.700 -0.014 0.000 0.780 29 D N -1.108 119.270 120.400 -0.036 0.000 2.317 29 D HA -0.050 4.591 4.640 0.001 0.000 0.211 29 D C 1.836 178.087 176.300 -0.081 0.000 0.966 29 D CA 0.554 54.525 54.000 -0.050 0.000 0.876 29 D CB -0.158 40.617 40.800 -0.042 0.000 0.927 29 D HN 0.192 nan 8.370 nan 0.000 0.519 30 R N 0.728 121.184 120.500 -0.074 0.000 2.307 30 R HA -0.001 4.340 4.340 0.001 0.000 0.199 30 R C 1.886 178.105 176.300 -0.135 0.000 1.000 30 R CA 0.071 56.117 56.100 -0.089 0.000 1.023 30 R CB 0.216 30.483 30.300 -0.056 0.000 0.908 30 R HN -0.038 nan 8.270 nan 0.000 0.473 31 V N 0.781 120.603 119.914 -0.152 0.000 2.237 31 V HA -0.253 3.867 4.120 0.001 0.000 0.245 31 V C 2.325 178.124 176.094 -0.492 0.000 1.046 31 V CA 2.134 64.309 62.300 -0.210 0.000 1.007 31 V CB -0.530 31.238 31.823 -0.091 0.000 0.638 31 V HN 0.438 nan 8.190 nan 0.000 0.445 32 E N 0.390 120.131 120.200 -0.764 0.000 2.058 32 E HA -0.321 4.030 4.350 0.001 0.000 0.194 32 E C 2.247 178.474 176.600 -0.623 0.000 0.997 32 E CA 1.697 57.376 56.400 -1.201 0.000 0.801 32 E CB -0.078 28.998 29.700 -1.040 0.000 0.746 32 E HN 0.414 nan 8.360 nan 0.000 0.450 33 K N 0.492 120.673 120.400 -0.366 0.000 2.107 33 K HA -0.179 4.142 4.320 0.001 0.000 0.211 33 K C 2.023 178.514 176.600 -0.181 0.000 1.049 33 K CA 1.784 57.941 56.287 -0.217 0.000 0.927 33 K CB -0.286 32.127 32.500 -0.146 0.000 0.714 33 K HN 0.249 nan 8.250 nan 0.000 0.452 34 I N -0.630 119.829 120.570 -0.186 0.000 2.277 34 I HA -0.195 3.976 4.170 0.001 0.000 0.243 34 I C 2.168 178.213 176.117 -0.121 0.000 1.094 34 I CA 1.013 62.240 61.300 -0.121 0.000 1.393 34 I CB -0.308 37.640 38.000 -0.087 0.000 1.078 34 I HN 0.148 nan 8.210 nan 0.000 0.417 35 A N 0.857 123.566 122.820 -0.186 0.000 1.948 35 A HA -0.262 4.059 4.320 0.001 0.000 0.220 35 A C 2.492 180.034 177.584 -0.072 0.000 1.177 35 A CA 2.052 54.027 52.037 -0.104 0.000 0.636 35 A CB -0.955 17.969 19.000 -0.126 0.000 0.815 35 A HN 0.453 nan 8.150 nan 0.000 0.449 36 A N -0.616 122.115 122.820 -0.148 0.000 2.024 36 A HA -0.020 4.301 4.320 0.001 0.000 0.220 36 A C 1.904 179.464 177.584 -0.040 0.000 1.164 36 A CA 1.342 53.329 52.037 -0.084 0.000 0.643 36 A CB -0.432 18.498 19.000 -0.117 0.000 0.806 36 A HN 0.443 nan 8.150 nan 0.000 0.451 37 L N -1.166 120.030 121.223 -0.045 0.000 2.551 37 L HA 0.041 4.382 4.340 0.001 0.000 0.228 37 L C 0.873 177.738 176.870 -0.009 0.000 1.153 37 L CA 0.742 55.567 54.840 -0.025 0.000 0.851 37 L CB -0.779 41.264 42.059 -0.027 0.000 0.959 37 L HN 0.516 nan 8.230 nan 0.000 0.451 38 M N -1.646 117.954 119.600 0.001 0.000 2.861 38 M HA 0.331 4.812 4.480 0.001 0.000 0.294 38 M C -0.641 175.675 176.300 0.027 0.000 1.185 38 M CA -0.900 54.409 55.300 0.014 0.000 0.809 38 M CB 1.257 33.870 32.600 0.021 0.000 1.722 38 M HN -0.195 nan 8.290 nan 0.000 0.496 39 D N 1.220 121.638 120.400 0.030 0.000 2.253 39 D HA 0.205 4.846 4.640 0.001 0.000 0.249 39 D C -0.403 175.927 176.300 0.050 0.000 1.049 39 D CA -0.129 53.891 54.000 0.034 0.000 0.929 39 D CB 0.770 41.584 40.800 0.023 0.000 1.176 39 D HN 0.406 nan 8.370 nan 0.000 0.437 40 K N -0.723 119.708 120.400 0.051 0.000 3.451 40 K HA -0.151 4.170 4.320 0.001 0.000 0.273 40 K C -2.442 174.214 176.600 0.094 0.000 0.944 40 K CA 0.171 56.492 56.287 0.058 0.000 0.734 40 K CB -1.782 30.740 32.500 0.036 0.000 1.437 40 K HN 0.320 nan 8.250 nan 0.000 0.454 41 P HA 0.208 nan 4.420 nan 0.000 0.276 41 P C -0.343 177.118 177.300 0.267 0.000 1.243 41 P CA -0.317 62.962 63.100 0.300 0.000 0.768 41 P CB 1.085 32.998 31.700 0.355 0.000 0.856 42 V N 4.226 124.217 119.914 0.127 0.000 2.638 42 V HA 0.285 4.406 4.120 0.001 0.000 0.306 42 V C 0.138 175.759 176.094 -0.788 0.000 1.052 42 V CA -0.900 61.242 62.300 -0.264 0.000 0.885 42 V CB 2.236 33.973 31.823 -0.143 0.000 0.999 42 V HN 0.411 nan 8.190 nan 0.000 0.424 43 K N 3.959 123.513 120.400 -1.411 0.000 2.322 43 K HA 0.407 4.727 4.320 0.001 0.000 0.283 43 K C 0.250 176.448 176.600 -0.669 0.000 1.042 43 K CA -0.197 55.121 56.287 -1.614 0.000 0.958 43 K CB 0.798 32.506 32.500 -1.320 0.000 0.984 43 K HN 0.650 nan 8.250 nan 0.000 0.473 44 L N 2.508 123.462 121.223 -0.448 0.000 2.347 44 L HA 0.335 4.676 4.340 0.001 0.000 0.196 44 L C 0.462 177.257 176.870 -0.126 0.000 1.072 44 L CA 0.201 54.922 54.840 -0.199 0.000 0.817 44 L CB 0.338 42.345 42.059 -0.088 0.000 1.029 44 L HN 0.782 nan 8.230 nan 0.000 0.478 45 A N -1.138 121.628 122.820 -0.089 0.000 2.601 45 A HA 0.604 4.925 4.320 0.001 0.000 0.291 45 A C -1.184 176.359 177.584 -0.069 0.000 1.075 45 A CA -0.268 51.734 52.037 -0.059 0.000 0.671 45 A CB 1.778 20.828 19.000 0.082 0.000 1.277 45 A HN -0.112 nan 8.150 nan 0.000 0.417 46 S N 0.755 116.301 115.700 -0.257 0.000 2.737 46 S HA 0.630 5.101 4.470 0.001 0.000 0.269 46 S C -1.647 172.679 174.600 -0.455 0.000 1.150 46 S CA -0.490 57.596 58.200 -0.190 0.000 1.077 46 S CB 0.247 63.389 63.200 -0.096 0.000 1.075 46 S HN 0.716 nan 8.310 nan 0.000 0.476 47 H N 3.245 122.387 119.070 0.120 0.000 2.771 47 H HA 0.536 5.093 4.556 0.001 0.000 0.361 47 H C 0.605 176.021 175.328 0.147 0.000 1.108 47 H CA -0.492 55.625 56.048 0.115 0.000 1.201 47 H CB 1.614 31.442 29.762 0.110 0.000 1.681 47 H HN 0.746 nan 8.280 nan 0.000 0.534 48 R N 0.434 121.036 120.500 0.171 0.000 3.630 48 R HA -0.247 4.094 4.340 0.001 0.000 0.547 48 R C 1.292 177.520 176.300 -0.120 0.000 0.241 48 R CA 1.988 58.106 56.100 0.029 0.000 1.698 48 R CB -0.667 29.672 30.300 0.064 0.000 0.916 48 R HN 0.805 nan 8.270 nan 0.000 0.601 49 E N 1.601 121.559 120.200 -0.403 0.000 2.511 49 E HA -0.044 4.306 4.350 0.001 0.000 0.196 49 E C -0.259 176.068 176.600 -0.454 0.000 1.066 49 E CA 0.769 56.891 56.400 -0.464 0.000 0.871 49 E CB 0.039 29.409 29.700 -0.550 0.000 0.863 49 E HN 0.297 nan 8.360 nan 0.000 0.520 50 F N 1.816 121.808 119.950 0.071 0.000 2.313 50 F HA 0.308 4.836 4.527 0.001 0.000 0.369 50 F C 0.186 176.039 175.800 0.087 0.000 1.109 50 F CA -0.587 57.464 58.000 0.085 0.000 1.132 50 F CB 1.462 40.528 39.000 0.109 0.000 1.291 50 F HN -0.329 nan 8.300 nan 0.000 0.496 51 T N 2.047 116.739 114.554 0.229 0.000 2.771 51 T HA 0.512 4.863 4.350 0.001 0.000 0.281 51 T C -0.071 174.787 174.700 0.263 0.000 0.982 51 T CA -0.568 61.658 62.100 0.210 0.000 0.978 51 T CB 1.170 70.146 68.868 0.179 0.000 0.930 51 T HN 0.406 nan 8.240 nan 0.000 0.447 52 T N 3.307 118.015 114.554 0.257 0.000 2.824 52 T HA 0.513 4.864 4.350 0.001 0.000 0.282 52 T C -1.137 173.731 174.700 0.280 0.000 0.993 52 T CA -0.635 61.613 62.100 0.247 0.000 0.967 52 T CB 0.784 69.743 68.868 0.152 0.000 0.960 52 T HN 0.465 nan 8.240 nan 0.000 0.441 53 W N 1.652 122.968 121.300 0.027 0.000 2.781 53 W HA 0.661 5.321 4.660 0.001 0.000 0.345 53 W C 0.165 176.691 176.519 0.011 0.000 1.085 53 W CA -1.092 56.262 57.345 0.015 0.000 1.198 53 W CB 1.389 30.856 29.460 0.011 0.000 1.423 53 W HN 0.388 nan 8.180 nan 0.000 0.532 54 R N 1.524 122.135 120.500 0.184 0.000 2.664 54 R HA 0.886 5.227 4.340 0.001 0.000 0.286 54 R C -0.598 175.795 176.300 0.154 0.000 0.967 54 R CA -0.356 55.816 56.100 0.120 0.000 0.933 54 R CB 1.519 31.843 30.300 0.040 0.000 1.146 54 R HN 0.648 nan 8.270 nan 0.000 0.468 55 A N 2.305 125.192 122.820 0.111 0.000 2.535 55 A HA 0.501 4.821 4.320 0.001 0.000 0.296 55 A C -1.556 176.060 177.584 0.054 0.000 1.248 55 A CA -0.675 51.420 52.037 0.098 0.000 0.686 55 A CB 1.735 20.800 19.000 0.107 0.000 1.315 55 A HN 0.686 nan 8.150 nan 0.000 0.460 56 E N -0.537 119.688 120.200 0.043 0.000 2.248 56 E HA 0.571 4.922 4.350 0.001 0.000 0.267 56 E C -2.154 174.457 176.600 0.018 0.000 0.877 56 E CA -0.623 55.792 56.400 0.025 0.000 0.759 56 E CB 2.134 31.848 29.700 0.022 0.000 1.182 56 E HN 0.387 nan 8.360 nan 0.000 0.418 57 L N 3.899 125.128 121.223 0.010 0.000 2.404 57 L HA 0.275 4.616 4.340 0.001 0.000 0.272 57 L C -1.049 175.822 176.870 0.002 0.000 0.980 57 L CA -0.108 54.735 54.840 0.005 0.000 0.836 57 L CB 1.384 43.443 42.059 0.001 0.000 1.238 57 L HN 0.546 nan 8.230 nan 0.000 0.408 58 D N 4.359 124.760 120.400 0.002 0.000 2.701 58 D HA -0.210 4.431 4.640 0.001 0.000 0.235 58 D C 1.155 177.455 176.300 0.001 0.000 1.155 58 D CA 1.504 55.505 54.000 0.001 0.000 0.649 58 D CB -0.889 39.910 40.800 -0.001 0.000 1.050 58 D HN 1.141 nan 8.370 nan 0.000 0.425 59 G N -0.775 108.027 108.800 0.003 0.000 2.155 59 G HA2 -0.347 3.613 3.960 0.001 0.000 0.257 59 G HA3 -0.347 3.613 3.960 0.001 0.000 0.257 59 G C 0.202 175.103 174.900 0.002 0.000 0.983 59 G CA 0.723 45.825 45.100 0.003 0.000 0.676 59 G HN 0.450 nan 8.290 nan 0.000 0.528 60 K N 0.313 120.714 120.400 0.001 0.000 2.316 60 K HA 0.479 4.800 4.320 0.001 0.000 0.251 60 K C -2.907 173.693 176.600 -0.000 0.000 0.934 60 K CA -2.038 54.248 56.287 -0.002 0.000 0.802 60 K CB 2.680 35.177 32.500 -0.006 0.000 1.171 60 K HN -0.055 nan 8.250 nan 0.000 0.426 61 P HA 0.165 nan 4.420 nan 0.000 0.271 61 P C -0.833 176.464 177.300 -0.005 0.000 1.216 61 P CA -0.369 62.731 63.100 0.001 0.000 0.771 61 P CB 0.724 32.423 31.700 -0.003 0.000 0.864 62 V N 4.797 124.714 119.914 0.006 0.000 2.841 62 V HA 0.370 4.491 4.120 0.001 0.000 0.310 62 V C -0.219 175.887 176.094 0.021 0.000 1.090 62 V CA -0.687 61.613 62.300 0.000 0.000 0.930 62 V CB 2.324 34.149 31.823 0.004 0.000 1.014 62 V HN 0.389 nan 8.190 nan 0.000 0.425 63 I N 4.318 124.893 120.570 0.008 0.000 2.392 63 I HA 0.476 4.647 4.170 0.001 0.000 0.295 63 I C -0.244 175.908 176.117 0.058 0.000 0.985 63 I CA -0.466 60.859 61.300 0.041 0.000 1.221 63 I CB 1.901 39.913 38.000 0.019 0.000 1.366 63 I HN 0.256 nan 8.210 nan 0.000 0.467 64 V N 5.581 125.560 119.914 0.110 0.000 2.417 64 V HA 0.445 4.566 4.120 0.001 0.000 0.291 64 V C -0.255 175.926 176.094 0.145 0.000 1.024 64 V CA -0.487 61.875 62.300 0.103 0.000 0.861 64 V CB 1.953 33.819 31.823 0.072 0.000 0.985 64 V HN 0.905 nan 8.190 nan 0.000 0.436 65 C N 4.951 124.330 119.300 0.132 0.000 2.642 65 C HA 0.679 5.140 4.460 0.001 0.000 0.344 65 C C 0.397 175.487 174.990 0.167 0.000 1.110 65 C CA -0.376 58.743 59.018 0.169 0.000 1.298 65 C CB 1.042 28.885 27.740 0.172 0.000 1.827 65 C HN 1.058 nan 8.230 nan 0.000 0.467 66 S N 3.393 119.200 115.700 0.177 0.000 2.580 66 S HA 0.428 4.899 4.470 0.001 0.000 0.274 66 S C 0.892 175.621 174.600 0.215 0.000 1.329 66 S CA 0.382 58.666 58.200 0.140 0.000 1.036 66 S CB 1.357 64.603 63.200 0.077 0.000 0.919 66 S HN 1.056 nan 8.310 nan 0.000 0.515 67 T N -1.244 113.393 114.554 0.138 0.000 2.990 67 T HA 0.532 4.883 4.350 0.001 0.000 0.250 67 T C 1.196 175.911 174.700 0.026 0.000 1.041 67 T CA 0.247 62.452 62.100 0.175 0.000 1.010 67 T CB -0.846 68.090 68.868 0.115 0.000 1.003 67 T HN 1.881 nan 8.240 nan 0.000 0.499 68 G N 1.524 110.286 108.800 -0.063 0.000 2.782 68 G HA2 -0.125 3.835 3.960 0.001 0.000 0.228 68 G HA3 -0.125 3.835 3.960 0.001 0.000 0.228 68 G C -0.618 174.247 174.900 -0.058 0.000 1.372 68 G CA -0.516 44.511 45.100 -0.122 0.000 0.862 68 G HN 0.622 nan 8.290 nan 0.000 0.547 69 I N 2.252 122.784 120.570 -0.063 0.000 2.371 69 I HA 0.529 4.700 4.170 0.001 0.000 0.290 69 I C 1.086 177.191 176.117 -0.020 0.000 1.028 69 I CA 1.256 62.535 61.300 -0.035 0.000 1.345 69 I CB 0.658 38.631 38.000 -0.044 0.000 1.407 69 I HN 1.977 nan 8.210 nan 0.000 0.501 70 G N 3.892 112.689 108.800 -0.005 0.000 2.619 70 G HA2 -0.053 3.907 3.960 0.001 0.000 0.686 70 G HA3 -0.053 3.907 3.960 0.001 0.000 0.686 70 G C 0.484 175.386 174.900 0.003 0.000 1.256 70 G CA -0.511 44.589 45.100 0.000 0.000 0.826 70 G HN 0.909 nan 8.290 nan 0.000 0.619 71 G N 0.762 109.562 108.800 -0.001 0.000 2.628 71 G HA2 -0.021 3.939 3.960 0.001 0.000 0.217 71 G HA3 -0.021 3.939 3.960 0.001 0.000 0.217 71 G C 0.208 175.110 174.900 0.004 0.000 1.240 71 G CA 2.390 47.488 45.100 -0.004 0.000 0.792 71 G HN 0.742 nan 8.290 nan 0.000 0.593 72 P HA -0.198 nan 4.420 nan 0.000 0.214 72 P C 2.534 179.861 177.300 0.045 0.000 1.172 72 P CA 2.884 65.987 63.100 0.005 0.000 0.925 72 P CB -0.427 31.272 31.700 -0.001 0.000 0.793 73 S N -2.161 113.581 115.700 0.069 0.000 2.399 73 S HA -0.143 4.328 4.470 0.001 0.000 0.231 73 S C 1.937 176.674 174.600 0.227 0.000 1.022 73 S CA 1.942 60.251 58.200 0.182 0.000 0.983 73 S CB -1.974 61.282 63.200 0.092 0.000 0.803 73 S HN 0.124 nan 8.310 nan 0.000 0.480 74 T N 2.981 117.600 114.554 0.109 0.000 2.708 74 T HA -0.123 4.228 4.350 0.001 0.000 0.266 74 T C 2.328 177.027 174.700 -0.001 0.000 1.037 74 T CA 1.905 64.042 62.100 0.062 0.000 1.146 74 T CB -0.791 68.078 68.868 0.002 0.000 0.865 74 T HN 0.800 nan 8.240 nan 0.000 0.435 75 S N 1.227 116.926 115.700 -0.001 0.000 2.419 75 S HA -0.052 4.419 4.470 0.001 0.000 0.233 75 S C 2.054 176.654 174.600 0.000 0.000 1.016 75 S CA 0.777 58.976 58.200 -0.002 0.000 0.974 75 S CB -0.761 62.526 63.200 0.145 0.000 0.786 75 S HN 0.520 nan 8.310 nan 0.000 0.492 76 I N 2.119 122.678 120.570 -0.019 0.000 2.162 76 I HA -0.080 4.090 4.170 0.001 0.000 0.238 76 I C 3.193 179.189 176.117 -0.201 0.000 1.076 76 I CA 1.037 62.254 61.300 -0.139 0.000 1.353 76 I CB -1.054 36.777 38.000 -0.282 0.000 1.063 76 I HN 0.431 nan 8.210 nan 0.000 0.408 77 A N 0.881 123.575 122.820 -0.209 0.000 1.884 77 A HA -0.214 4.107 4.320 0.001 0.000 0.219 77 A C 2.436 179.994 177.584 -0.045 0.000 1.197 77 A CA 2.409 54.345 52.037 -0.168 0.000 0.637 77 A CB -1.194 17.852 19.000 0.078 0.000 0.827 77 A HN 0.273 nan 8.150 nan 0.000 0.450 78 V N 0.023 119.881 119.914 -0.094 0.000 2.261 78 V HA -0.256 3.865 4.120 0.001 0.000 0.246 78 V C 2.623 178.649 176.094 -0.113 0.000 1.047 78 V CA 2.489 64.640 62.300 -0.248 0.000 1.015 78 V CB -0.857 30.615 31.823 -0.584 0.000 0.642 78 V HN 0.763 nan 8.190 nan 0.000 0.446 79 E N 1.023 121.174 120.200 -0.082 0.000 2.049 79 E HA -0.271 4.080 4.350 0.001 0.000 0.198 79 E C 2.078 178.705 176.600 0.045 0.000 1.007 79 E CA 2.243 58.645 56.400 0.003 0.000 0.809 79 E CB -0.344 29.384 29.700 0.046 0.000 0.749 79 E HN 0.699 nan 8.360 nan 0.000 0.450 80 E N -0.277 119.937 120.200 0.023 0.000 2.152 80 E HA -0.076 4.275 4.350 0.001 0.000 0.192 80 E C 2.338 178.977 176.600 0.065 0.000 0.983 80 E CA 0.788 57.209 56.400 0.035 0.000 0.818 80 E CB -0.116 29.581 29.700 -0.006 0.000 0.758 80 E HN 0.301 nan 8.360 nan 0.000 0.467 81 L N 0.735 122.024 121.223 0.109 0.000 2.083 81 L HA -0.165 4.176 4.340 0.001 0.000 0.209 81 L C 2.578 179.557 176.870 0.182 0.000 1.083 81 L CA 0.951 55.888 54.840 0.162 0.000 0.752 81 L CB -0.401 41.830 42.059 0.287 0.000 0.899 81 L HN 0.139 nan 8.230 nan 0.000 0.433 82 A N -0.600 122.379 122.820 0.265 0.000 1.902 82 A HA -0.239 4.081 4.320 0.001 0.000 0.217 82 A C 2.206 179.857 177.584 0.111 0.000 1.181 82 A CA 1.400 53.570 52.037 0.222 0.000 0.623 82 A CB -0.434 18.696 19.000 0.217 0.000 0.818 82 A HN 0.466 nan 8.150 nan 0.000 0.443 83 Q N -1.117 118.736 119.800 0.088 0.000 2.135 83 Q HA -0.134 4.207 4.340 0.001 0.000 0.204 83 Q C 1.350 177.378 176.000 0.048 0.000 0.981 83 Q CA 1.032 56.871 55.803 0.060 0.000 0.856 83 Q CB -0.223 28.548 28.738 0.055 0.000 0.902 83 Q HN 0.471 nan 8.270 nan 0.000 0.425 84 L N -1.234 120.018 121.223 0.048 0.000 2.599 84 L HA 0.100 4.440 4.340 0.001 0.000 0.230 84 L C 1.334 178.215 176.870 0.019 0.000 1.141 84 L CA 1.511 56.370 54.840 0.031 0.000 0.877 84 L CB -0.063 42.014 42.059 0.029 0.000 1.009 84 L HN 0.396 nan 8.230 nan 0.000 0.447 85 G N -1.429 107.386 108.800 0.025 0.000 2.192 85 G HA2 -0.179 3.782 3.960 0.001 0.000 0.193 85 G HA3 -0.179 3.782 3.960 0.001 0.000 0.193 85 G C 0.392 175.277 174.900 -0.025 0.000 0.999 85 G CA -0.425 44.679 45.100 0.007 0.000 0.659 85 G HN 0.083 nan 8.290 nan 0.000 0.503 86 I N 0.958 121.497 120.570 -0.051 0.000 2.618 86 I HA 0.283 4.454 4.170 0.001 0.000 0.284 86 I C 1.330 177.334 176.117 -0.188 0.000 1.146 86 I CA 0.301 61.476 61.300 -0.208 0.000 1.425 86 I CB 1.012 38.778 38.000 -0.391 0.000 1.383 86 I HN 0.071 nan 8.210 nan 0.000 0.562 87 R N 2.887 123.251 120.500 -0.228 0.000 2.435 87 R HA 0.184 4.525 4.340 0.001 0.000 0.221 87 R C -0.113 176.140 176.300 -0.079 0.000 0.885 87 R CA 0.305 56.364 56.100 -0.069 0.000 1.018 87 R CB 0.428 30.715 30.300 -0.021 0.000 1.259 87 R HN 0.532 nan 8.270 nan 0.000 0.597 88 T N 1.323 115.710 114.554 -0.278 0.000 2.812 88 T HA 0.587 4.938 4.350 0.001 0.000 0.282 88 T C -0.857 173.626 174.700 -0.362 0.000 0.990 88 T CA -0.285 61.719 62.100 -0.161 0.000 0.960 88 T CB 1.216 70.031 68.868 -0.089 0.000 0.948 88 T HN -0.157 nan 8.240 nan 0.000 0.438 89 F N 2.615 122.563 119.950 -0.004 0.000 2.477 89 F HA 0.540 5.068 4.527 0.002 0.000 0.335 89 F C -0.162 175.634 175.800 -0.007 0.000 1.130 89 F CA -1.074 56.923 58.000 -0.005 0.000 0.948 89 F CB 1.337 40.330 39.000 -0.012 0.000 1.154 89 F HN 0.186 nan 8.300 nan 0.000 0.439 90 L N 4.449 125.751 121.223 0.132 0.000 2.294 90 L HA 0.508 4.849 4.340 0.001 0.000 0.283 90 L C -0.040 176.877 176.870 0.079 0.000 1.015 90 L CA -0.634 54.252 54.840 0.077 0.000 0.831 90 L CB 1.686 43.763 42.059 0.030 0.000 1.217 90 L HN 0.612 nan 8.230 nan 0.000 0.420 91 R N 3.998 124.537 120.500 0.065 0.000 2.297 91 R HA 0.460 4.801 4.340 0.001 0.000 0.308 91 R C -0.929 175.387 176.300 0.027 0.000 1.029 91 R CA -0.469 55.660 56.100 0.049 0.000 0.929 91 R CB 1.317 31.639 30.300 0.036 0.000 1.046 91 R HN 0.465 nan 8.270 nan 0.000 0.461 92 I N 4.208 124.792 120.570 0.023 0.000 2.389 92 I HA 0.490 4.661 4.170 0.001 0.000 0.288 92 I C -0.568 175.555 176.117 0.011 0.000 0.999 92 I CA -0.011 61.296 61.300 0.012 0.000 1.129 92 I CB 1.284 39.288 38.000 0.007 0.000 1.288 92 I HN 0.842 nan 8.210 nan 0.000 0.444 93 G N 4.716 113.521 108.800 0.008 0.000 3.015 93 G HA2 0.716 4.677 3.960 0.001 0.000 0.281 93 G HA3 0.716 4.677 3.960 0.001 0.000 0.281 93 G C -0.987 173.920 174.900 0.012 0.000 1.386 93 G CA -0.399 44.707 45.100 0.010 0.000 0.959 93 G HN 0.574 nan 8.290 nan 0.000 0.522 94 T N -2.871 111.694 114.554 0.018 0.000 2.887 94 T HA 0.736 5.087 4.350 0.001 0.000 0.288 94 T C -0.475 174.245 174.700 0.034 0.000 1.021 94 T CA -0.656 61.459 62.100 0.025 0.000 1.000 94 T CB 2.063 70.948 68.868 0.027 0.000 1.034 94 T HN 0.849 nan 8.240 nan 0.000 0.467 95 T N 0.060 114.633 114.554 0.031 0.000 2.821 95 T HA 0.696 5.047 4.350 0.001 0.000 0.306 95 T C -0.635 174.079 174.700 0.024 0.000 1.313 95 T CA -0.409 61.709 62.100 0.029 0.000 1.012 95 T CB 1.442 70.316 68.868 0.011 0.000 1.298 95 T HN 1.177 nan 8.240 nan 0.000 0.502 96 G N 1.344 110.157 108.800 0.023 0.000 2.370 96 G HA2 0.661 4.621 3.960 0.001 0.000 0.317 96 G HA3 0.661 4.621 3.960 0.001 0.000 0.317 96 G C -0.112 174.786 174.900 -0.004 0.000 1.162 96 G CA -0.235 44.873 45.100 0.014 0.000 0.922 96 G HN 0.969 nan 8.290 nan 0.000 0.454 97 A N 2.017 124.814 122.820 -0.038 0.000 2.371 97 A HA 0.560 4.881 4.320 0.001 0.000 0.257 97 A C 1.063 178.597 177.584 -0.083 0.000 1.089 97 A CA -0.398 51.582 52.037 -0.094 0.000 0.794 97 A CB 0.289 19.209 19.000 -0.133 0.000 1.029 97 A HN 1.294 nan 8.150 nan 0.000 0.488 98 I N -2.159 118.337 120.570 -0.124 0.000 4.154 98 I HA 0.239 4.409 4.170 0.001 0.000 0.334 98 I C -0.082 175.978 176.117 -0.093 0.000 1.371 98 I CA -0.315 60.934 61.300 -0.085 0.000 1.110 98 I CB 0.211 38.146 38.000 -0.108 0.000 1.085 98 I HN 0.330 nan 8.210 nan 0.000 0.398 99 Q N 2.921 122.618 119.800 -0.172 0.000 2.241 99 Q HA 0.365 4.706 4.340 0.001 0.000 0.254 99 Q C -1.792 174.073 176.000 -0.225 0.000 0.917 99 Q CA -2.078 53.603 55.803 -0.203 0.000 0.919 99 Q CB 1.708 30.215 28.738 -0.385 0.000 1.237 99 Q HN 0.057 nan 8.270 nan 0.000 0.434 100 P HA -0.141 nan 4.420 nan 0.000 0.223 100 P C 0.761 178.038 177.300 -0.038 0.000 1.151 100 P CA 1.366 64.442 63.100 -0.040 0.000 0.787 100 P CB 0.139 31.855 31.700 0.028 0.000 0.788 101 H N -1.261 117.777 119.070 -0.054 0.000 2.551 101 H HA 0.220 4.777 4.556 0.001 0.000 0.266 101 H C 0.678 175.958 175.328 -0.080 0.000 0.964 101 H CA -0.266 55.757 56.048 -0.042 0.000 1.180 101 H CB -0.505 29.243 29.762 -0.024 0.000 1.408 101 H HN 0.118 nan 8.280 nan 0.000 0.563 102 I N 3.238 123.478 120.570 -0.550 0.000 2.371 102 I HA 0.051 4.222 4.170 0.001 0.000 0.290 102 I C -0.177 175.849 176.117 -0.151 0.000 1.028 102 I CA -0.329 60.702 61.300 -0.449 0.000 1.345 102 I CB 0.765 38.385 38.000 -0.633 0.000 1.407 102 I HN 0.115 nan 8.210 nan 0.000 0.501 103 N N 5.020 123.712 118.700 -0.012 0.000 2.430 103 N HA 0.322 5.063 4.740 0.001 0.000 0.298 103 N C -0.609 174.917 175.510 0.026 0.000 1.130 103 N CA -0.599 52.462 53.050 0.018 0.000 0.894 103 N CB 2.161 40.681 38.487 0.054 0.000 1.209 103 N HN 0.156 nan 8.380 nan 0.000 0.503 104 V N 0.910 120.837 119.914 0.022 0.000 2.557 104 V HA 0.226 4.347 4.120 0.001 0.000 0.301 104 V C 1.562 177.685 176.094 0.048 0.000 1.026 104 V CA 1.230 63.548 62.300 0.029 0.000 1.137 104 V CB -0.055 31.784 31.823 0.026 0.000 0.917 104 V HN 1.073 nan 8.190 nan 0.000 0.484 105 G N 3.599 112.434 108.800 0.058 0.000 2.259 105 G HA2 -0.179 3.782 3.960 0.001 0.000 0.217 105 G HA3 -0.179 3.782 3.960 0.001 0.000 0.217 105 G C -0.066 174.887 174.900 0.089 0.000 1.001 105 G CA -0.047 45.107 45.100 0.091 0.000 0.627 105 G HN 0.671 nan 8.290 nan 0.000 0.501 106 D N 0.550 120.992 120.400 0.071 0.000 2.382 106 D HA 0.461 5.102 4.640 0.001 0.000 0.240 106 D C 0.515 176.830 176.300 0.026 0.000 1.146 106 D CA 0.160 54.202 54.000 0.069 0.000 0.897 106 D CB 1.703 42.616 40.800 0.189 0.000 1.197 106 D HN 0.234 nan 8.370 nan 0.000 0.432 107 V N 2.640 122.535 119.914 -0.032 0.000 2.435 107 V HA 0.313 4.434 4.120 0.001 0.000 0.290 107 V C 0.098 176.192 176.094 -0.001 0.000 1.030 107 V CA -0.730 61.533 62.300 -0.061 0.000 0.881 107 V CB 1.201 32.923 31.823 -0.167 0.000 0.983 107 V HN 0.278 nan 8.190 nan 0.000 0.445 108 L N 5.516 126.745 121.223 0.009 0.000 2.305 108 L HA 0.592 4.933 4.340 0.001 0.000 0.284 108 L C -0.590 176.279 176.870 -0.001 0.000 1.013 108 L CA -0.737 54.119 54.840 0.028 0.000 0.819 108 L CB 1.818 43.888 42.059 0.019 0.000 1.227 108 L HN 0.331 nan 8.230 nan 0.000 0.417 109 V N 2.074 121.987 119.914 -0.001 0.000 2.394 109 V HA 0.306 4.427 4.120 0.001 0.000 0.282 109 V C 0.371 176.461 176.094 -0.008 0.000 1.031 109 V CA -0.336 61.955 62.300 -0.014 0.000 0.881 109 V CB 1.701 33.507 31.823 -0.029 0.000 0.982 109 V HN 0.729 nan 8.190 nan 0.000 0.451 110 T N 3.494 118.041 114.554 -0.012 0.000 2.767 110 T HA 0.249 4.600 4.350 0.001 0.000 0.288 110 T C 1.252 175.948 174.700 -0.007 0.000 0.963 110 T CA 0.034 62.126 62.100 -0.013 0.000 1.019 110 T CB 1.343 70.200 68.868 -0.019 0.000 0.923 110 T HN 0.947 nan 8.240 nan 0.000 0.468 111 T N 0.810 115.363 114.554 -0.002 0.000 2.894 111 T HA 0.491 4.842 4.350 0.001 0.000 0.258 111 T C 0.778 175.484 174.700 0.010 0.000 1.043 111 T CA 0.246 62.353 62.100 0.011 0.000 1.141 111 T CB 0.162 69.043 68.868 0.021 0.000 0.873 111 T HN 0.751 nan 8.240 nan 0.000 0.449 112 A N 0.036 122.853 122.820 -0.005 0.000 2.599 112 A HA 0.706 5.027 4.320 0.001 0.000 0.290 112 A C -1.100 176.463 177.584 -0.034 0.000 1.101 112 A CA -0.832 51.199 52.037 -0.011 0.000 0.674 112 A CB 1.363 20.357 19.000 -0.010 0.000 1.277 112 A HN 0.196 nan 8.150 nan 0.000 0.419 113 S N -0.384 115.294 115.700 -0.036 0.000 2.536 113 S HA 0.577 5.048 4.470 0.001 0.000 0.298 113 S C -0.476 174.070 174.600 -0.091 0.000 1.083 113 S CA -0.523 57.636 58.200 -0.069 0.000 0.995 113 S CB 1.693 64.862 63.200 -0.051 0.000 1.058 113 S HN 0.867 nan 8.310 nan 0.000 0.488 114 V N 3.401 123.207 119.914 -0.179 0.000 2.479 114 V HA 0.167 4.288 4.120 0.001 0.000 0.281 114 V C 0.639 176.651 176.094 -0.136 0.000 1.031 114 V CA 0.033 62.191 62.300 -0.238 0.000 1.038 114 V CB -0.186 31.286 31.823 -0.585 0.000 0.981 114 V HN 0.688 nan 8.190 nan 0.000 0.478 115 R N 5.440 125.917 120.500 -0.040 0.000 2.612 115 R HA 0.288 4.629 4.340 0.001 0.000 0.273 115 R C -0.009 176.337 176.300 0.076 0.000 1.376 115 R CA -0.076 56.041 56.100 0.028 0.000 1.171 115 R CB -0.008 30.332 30.300 0.066 0.000 1.151 115 R HN 0.671 nan 8.270 nan 0.000 0.560 116 L N 2.634 123.906 121.223 0.082 0.000 2.978 116 L HA 0.170 4.511 4.340 0.001 0.000 0.239 116 L C 0.141 177.102 176.870 0.151 0.000 1.293 116 L CA -0.315 54.641 54.840 0.194 0.000 1.085 116 L CB -0.671 41.555 42.059 0.278 0.000 1.432 116 L HN 0.517 nan 8.230 nan 0.000 0.512 117 D N -1.430 119.033 120.400 0.106 0.000 2.553 117 D HA 0.316 4.957 4.640 0.001 0.000 0.249 117 D C 0.680 177.026 176.300 0.076 0.000 1.062 117 D CA -0.377 53.666 54.000 0.073 0.000 1.085 117 D CB 1.974 42.800 40.800 0.043 0.000 1.350 117 D HN -0.058 nan 8.370 nan 0.000 0.575 118 G N -0.874 107.952 108.800 0.042 0.000 2.651 118 G HA2 0.202 4.162 3.960 0.001 0.000 0.207 118 G HA3 0.202 4.162 3.960 0.001 0.000 0.207 118 G C 1.328 176.210 174.900 -0.030 0.000 1.131 118 G CA 0.673 45.793 45.100 0.034 0.000 0.816 118 G HN 0.610 nan 8.290 nan 0.000 0.534 119 A N 1.797 124.558 122.820 -0.097 0.000 1.902 119 A HA -0.038 4.283 4.320 0.001 0.000 0.217 119 A C 2.715 180.392 177.584 0.155 0.000 1.181 119 A CA 2.532 54.483 52.037 -0.144 0.000 0.623 119 A CB -0.854 18.130 19.000 -0.026 0.000 0.818 119 A HN 0.792 nan 8.150 nan 0.000 0.443 120 S N 0.461 116.258 115.700 0.162 0.000 2.392 120 S HA -0.212 4.259 4.470 0.001 0.000 0.232 120 S C 1.837 176.589 174.600 0.252 0.000 1.041 120 S CA 1.730 60.060 58.200 0.216 0.000 1.026 120 S CB -0.932 62.341 63.200 0.122 0.000 0.845 120 S HN 0.481 nan 8.310 nan 0.000 0.465 121 L N 0.787 122.137 121.223 0.211 0.000 2.191 121 L HA -0.095 4.246 4.340 0.001 0.000 0.212 121 L C 2.591 179.569 176.870 0.179 0.000 1.103 121 L CA 1.572 56.527 54.840 0.192 0.000 0.769 121 L CB -0.876 41.297 42.059 0.190 0.000 0.908 121 L HN 0.530 nan 8.230 nan 0.000 0.438 122 H N -1.658 117.378 119.070 -0.057 0.000 2.559 122 H HA -0.038 4.519 4.556 0.001 0.000 0.273 122 H C 1.476 176.504 175.328 -0.499 0.000 1.000 122 H CA 0.676 56.550 56.048 -0.290 0.000 1.195 122 H CB 0.296 29.817 29.762 -0.402 0.000 1.368 122 H HN 0.351 nan 8.280 nan 0.000 0.592 123 F N -0.274 119.702 119.950 0.043 0.000 2.637 123 F HA 0.424 4.952 4.527 0.002 0.000 0.284 123 F C 0.912 176.629 175.800 -0.139 0.000 1.105 123 F CA 0.076 58.041 58.000 -0.058 0.000 1.356 123 F CB 0.979 39.927 39.000 -0.087 0.000 1.096 123 F HN -0.030 nan 8.300 nan 0.000 0.616 124 A N 0.181 123.028 122.820 0.045 0.000 2.589 124 A HA 0.595 4.916 4.320 0.001 0.000 0.296 124 A C -2.803 174.809 177.584 0.046 0.000 1.062 124 A CA -1.397 50.600 52.037 -0.067 0.000 0.686 124 A CB 0.570 19.352 19.000 -0.364 0.000 1.282 124 A HN -0.185 nan 8.150 nan 0.000 0.404 125 P HA 0.107 nan 4.420 nan 0.000 0.270 125 P C 0.873 178.259 177.300 0.142 0.000 1.223 125 P CA -0.250 62.907 63.100 0.094 0.000 0.785 125 P CB 0.673 32.424 31.700 0.085 0.000 0.923 126 L N 1.787 123.081 121.223 0.118 0.000 2.129 126 L HA -0.206 4.135 4.340 0.001 0.000 0.212 126 L C 2.244 179.194 176.870 0.132 0.000 1.087 126 L CA 1.871 56.785 54.840 0.123 0.000 0.757 126 L CB -1.193 40.926 42.059 0.100 0.000 0.896 126 L HN 0.453 nan 8.230 nan 0.000 0.434 127 E N -1.071 119.205 120.200 0.127 0.000 2.409 127 E HA -0.238 4.113 4.350 0.001 0.000 0.198 127 E C 0.761 177.434 176.600 0.123 0.000 1.024 127 E CA 0.091 56.554 56.400 0.104 0.000 0.861 127 E CB -0.725 29.025 29.700 0.082 0.000 0.788 127 E HN 0.438 nan 8.360 nan 0.000 0.521 128 F N 4.200 124.173 119.950 0.038 0.000 2.456 128 F HA 0.214 4.742 4.527 0.001 0.000 0.358 128 F C -1.992 173.827 175.800 0.031 0.000 1.095 128 F CA -2.618 55.403 58.000 0.035 0.000 1.216 128 F CB 0.748 39.774 39.000 0.044 0.000 1.125 128 F HN -0.175 nan 8.300 nan 0.000 0.549 129 P HA 0.111 nan 4.420 nan 0.000 0.276 129 P C -1.104 176.229 177.300 0.056 0.000 1.243 129 P CA -0.301 62.721 63.100 -0.129 0.000 0.768 129 P CB 1.152 32.703 31.700 -0.248 0.000 0.856 130 A N 4.160 127.039 122.820 0.099 0.000 3.048 130 A HA 0.239 4.560 4.320 0.001 0.000 0.264 130 A C 0.308 177.924 177.584 0.054 0.000 1.796 130 A CA -0.277 51.824 52.037 0.106 0.000 1.445 130 A CB -0.998 18.040 19.000 0.063 0.000 1.074 130 A HN 0.480 nan 8.150 nan 0.000 0.621 131 V N 1.851 121.802 119.914 0.062 0.000 2.435 131 V HA 0.709 4.830 4.120 0.001 0.000 0.290 131 V C 0.562 176.688 176.094 0.054 0.000 1.030 131 V CA -0.285 62.035 62.300 0.033 0.000 0.881 131 V CB 1.262 33.085 31.823 -0.001 0.000 0.983 131 V HN 0.912 nan 8.190 nan 0.000 0.445 132 A N 5.093 127.939 122.820 0.044 0.000 2.386 132 A HA 0.295 4.616 4.320 0.001 0.000 0.248 132 A C 0.334 177.962 177.584 0.073 0.000 1.082 132 A CA -0.176 51.890 52.037 0.047 0.000 0.789 132 A CB 0.175 19.192 19.000 0.027 0.000 1.025 132 A HN 1.000 nan 8.150 nan 0.000 0.490 133 D N 0.986 121.431 120.400 0.074 0.000 2.424 133 D HA -0.023 4.618 4.640 0.001 0.000 0.244 133 D C 0.670 177.037 176.300 0.111 0.000 1.134 133 D CA -0.108 53.953 54.000 0.101 0.000 0.881 133 D CB 0.382 41.235 40.800 0.088 0.000 1.191 133 D HN 0.469 nan 8.370 nan 0.000 0.445 134 F N 3.702 123.661 119.950 0.015 0.000 2.134 134 F HA -0.145 4.383 4.527 0.001 0.000 0.299 134 F C 2.097 177.902 175.800 0.009 0.000 1.097 134 F CA 1.401 59.406 58.000 0.009 0.000 1.264 134 F CB 0.207 39.211 39.000 0.006 0.000 1.001 134 F HN 0.526 nan 8.300 nan 0.000 0.479 135 E N -0.571 119.631 120.200 0.003 0.000 2.077 135 E HA -0.236 4.115 4.350 0.001 0.000 0.193 135 E C 2.333 178.853 176.600 -0.134 0.000 0.989 135 E CA 1.596 57.943 56.400 -0.089 0.000 0.800 135 E CB -0.412 29.308 29.700 0.032 0.000 0.746 135 E HN 0.453 nan 8.360 nan 0.000 0.452 136 C N 0.209 119.467 119.300 -0.069 0.000 2.453 136 C HA -0.104 4.357 4.460 0.001 0.000 0.277 136 C C 2.834 177.766 174.990 -0.096 0.000 1.262 136 C CA 1.126 60.111 59.018 -0.056 0.000 1.718 136 C CB -0.939 26.797 27.740 -0.007 0.000 2.031 136 C HN 0.519 nan 8.230 nan 0.000 0.480 137 T N 0.522 115.000 114.554 -0.127 0.000 2.684 137 T HA -0.180 4.170 4.350 0.001 0.000 0.267 137 T C 1.808 176.384 174.700 -0.207 0.000 1.036 137 T CA 2.223 64.237 62.100 -0.143 0.000 1.148 137 T CB -0.597 68.194 68.868 -0.128 0.000 0.863 137 T HN 0.577 nan 8.240 nan 0.000 0.436 138 T N 1.921 116.260 114.554 -0.359 0.000 2.720 138 T HA -0.087 4.263 4.350 0.001 0.000 0.268 138 T C 2.363 176.949 174.700 -0.190 0.000 1.037 138 T CA 1.275 63.166 62.100 -0.348 0.000 1.144 138 T CB -0.576 67.972 68.868 -0.532 0.000 0.864 138 T HN 0.452 nan 8.240 nan 0.000 0.444 139 A N 0.914 123.642 122.820 -0.153 0.000 1.902 139 A HA 0.005 4.326 4.320 0.001 0.000 0.217 139 A C 2.299 179.836 177.584 -0.077 0.000 1.181 139 A CA 1.252 53.232 52.037 -0.094 0.000 0.623 139 A CB -0.789 18.169 19.000 -0.071 0.000 0.818 139 A HN 0.474 nan 8.150 nan 0.000 0.443 140 L N -0.793 120.382 121.223 -0.080 0.000 2.027 140 L HA -0.141 4.199 4.340 0.001 0.000 0.206 140 L C 2.551 179.380 176.870 -0.069 0.000 1.074 140 L CA 1.047 55.848 54.840 -0.064 0.000 0.745 140 L CB -0.580 41.446 42.059 -0.055 0.000 0.898 140 L HN 0.229 nan 8.230 nan 0.000 0.433 141 V N -0.139 119.725 119.914 -0.082 0.000 2.287 141 V HA -0.322 3.799 4.120 0.001 0.000 0.248 141 V C 2.411 178.464 176.094 -0.069 0.000 1.053 141 V CA 1.987 64.241 62.300 -0.077 0.000 1.027 141 V CB -0.415 31.358 31.823 -0.084 0.000 0.646 141 V HN 0.444 nan 8.190 nan 0.000 0.447 142 E N -0.329 119.828 120.200 -0.071 0.000 2.072 142 E HA -0.125 4.226 4.350 0.001 0.000 0.190 142 E C 2.344 178.916 176.600 -0.046 0.000 0.982 142 E CA 1.124 57.491 56.400 -0.055 0.000 0.803 142 E CB -0.359 29.308 29.700 -0.056 0.000 0.755 142 E HN 0.580 nan 8.360 nan 0.000 0.453 143 A N 1.418 124.210 122.820 -0.047 0.000 1.892 143 A HA -0.240 4.080 4.320 0.001 0.000 0.218 143 A C 2.384 179.944 177.584 -0.039 0.000 1.188 143 A CA 2.036 54.051 52.037 -0.037 0.000 0.631 143 A CB -0.853 18.125 19.000 -0.036 0.000 0.822 143 A HN 0.330 nan 8.150 nan 0.000 0.447 144 A N -0.803 121.984 122.820 -0.055 0.000 1.933 144 A HA -0.156 4.165 4.320 0.001 0.000 0.218 144 A C 2.118 179.664 177.584 -0.062 0.000 1.175 144 A CA 2.031 54.024 52.037 -0.074 0.000 0.628 144 A CB -0.404 18.539 19.000 -0.094 0.000 0.814 144 A HN 0.558 nan 8.150 nan 0.000 0.444 145 K N 0.162 120.531 120.400 -0.052 0.000 2.057 145 K HA -0.127 4.194 4.320 0.001 0.000 0.206 145 K C 2.329 178.914 176.600 -0.025 0.000 1.050 145 K CA 1.586 57.848 56.287 -0.041 0.000 0.935 145 K CB -0.155 32.322 32.500 -0.038 0.000 0.715 145 K HN 0.617 nan 8.250 nan 0.000 0.439 146 S N 0.608 116.296 115.700 -0.021 0.000 2.453 146 S HA -0.110 4.361 4.470 0.001 0.000 0.231 146 S C 1.764 176.365 174.600 0.001 0.000 1.005 146 S CA 0.902 59.096 58.200 -0.010 0.000 0.949 146 S CB -0.449 62.744 63.200 -0.012 0.000 0.774 146 S HN 0.479 nan 8.310 nan 0.000 0.510 147 I N -1.935 118.639 120.570 0.007 0.000 3.883 147 I HA 0.583 4.754 4.170 0.001 0.000 0.326 147 I C 1.401 177.554 176.117 0.059 0.000 1.283 147 I CA 0.410 61.732 61.300 0.036 0.000 1.161 147 I CB -0.129 37.904 38.000 0.056 0.000 1.012 147 I HN 0.312 nan 8.210 nan 0.000 0.421 148 G N 1.169 109.984 108.800 0.025 0.000 2.179 148 G HA2 -0.277 3.684 3.960 0.001 0.000 0.260 148 G HA3 -0.277 3.684 3.960 0.001 0.000 0.260 148 G C 0.606 175.523 174.900 0.029 0.000 0.977 148 G CA 0.036 45.152 45.100 0.027 0.000 0.641 148 G HN 1.036 nan 8.290 nan 0.000 0.533 149 A N 0.453 123.273 122.820 0.000 0.000 2.531 149 A HA 0.547 4.868 4.320 0.001 0.000 0.236 149 A C 1.073 178.593 177.584 -0.107 0.000 1.062 149 A CA 1.505 53.477 52.037 -0.108 0.000 0.760 149 A CB 0.186 18.924 19.000 -0.436 0.000 0.995 149 A HN 1.874 nan 8.150 nan 0.000 0.501 150 T N 1.581 116.082 114.554 -0.089 0.000 2.727 150 T HA 0.489 4.840 4.350 0.001 0.000 0.295 150 T C 0.043 174.610 174.700 -0.222 0.000 0.915 150 T CA 0.033 62.059 62.100 -0.124 0.000 1.066 150 T CB -0.371 68.461 68.868 -0.060 0.000 0.891 150 T HN 0.580 nan 8.240 nan 0.000 0.516 151 T N 5.354 119.724 114.554 -0.306 0.000 2.863 151 T HA 0.462 4.812 4.350 0.001 0.000 0.285 151 T C -0.899 173.528 174.700 -0.455 0.000 1.009 151 T CA -0.740 61.188 62.100 -0.288 0.000 0.989 151 T CB 0.931 69.700 68.868 -0.165 0.000 1.004 151 T HN 0.708 nan 8.240 nan 0.000 0.455 152 H N 0.890 119.950 119.070 -0.017 0.000 2.529 152 H HA 0.552 5.109 4.556 0.001 0.000 0.348 152 H C -1.046 174.276 175.328 -0.010 0.000 1.079 152 H CA -0.533 55.517 56.048 0.004 0.000 1.198 152 H CB 1.828 31.600 29.762 0.016 0.000 1.521 152 H HN 0.251 nan 8.280 nan 0.000 0.514 153 V N 2.323 122.299 119.914 0.103 0.000 2.448 153 V HA 0.714 4.835 4.120 0.001 0.000 0.295 153 V C 0.511 176.637 176.094 0.053 0.000 1.025 153 V CA -0.230 62.100 62.300 0.049 0.000 0.859 153 V CB 1.408 33.242 31.823 0.019 0.000 0.988 153 V HN 1.087 nan 8.190 nan 0.000 0.431 154 G N 3.079 111.897 108.800 0.030 0.000 2.335 154 G HA2 0.421 4.381 3.960 0.001 0.000 0.291 154 G HA3 0.421 4.381 3.960 0.001 0.000 0.291 154 G C -1.439 173.456 174.900 -0.008 0.000 1.261 154 G CA -0.501 44.610 45.100 0.018 0.000 0.871 154 G HN 0.474 nan 8.290 nan 0.000 0.491 155 V N 0.632 120.532 119.914 -0.022 0.000 2.649 155 V HA 0.592 4.713 4.120 0.001 0.000 0.292 155 V C 0.407 176.446 176.094 -0.092 0.000 1.055 155 V CA 0.051 62.319 62.300 -0.053 0.000 1.023 155 V CB 1.354 33.145 31.823 -0.054 0.000 0.992 155 V HN 0.755 nan 8.190 nan 0.000 0.480 156 T N 3.574 118.060 114.554 -0.113 0.000 2.829 156 T HA 0.619 4.969 4.350 0.001 0.000 0.280 156 T C -0.031 174.534 174.700 -0.225 0.000 0.999 156 T CA -0.258 61.752 62.100 -0.151 0.000 0.983 156 T CB 1.573 70.384 68.868 -0.095 0.000 0.968 156 T HN 0.914 nan 8.240 nan 0.000 0.446 157 A N 2.453 125.074 122.820 -0.332 0.000 2.347 157 A HA 0.569 4.890 4.320 0.001 0.000 0.287 157 A C 0.434 177.954 177.584 -0.106 0.000 1.199 157 A CA -0.341 51.457 52.037 -0.397 0.000 0.851 157 A CB 0.187 18.747 19.000 -0.733 0.000 1.118 157 A HN 0.623 nan 8.150 nan 0.000 0.525 158 S N 2.138 117.789 115.700 -0.082 0.000 2.498 158 S HA 0.537 5.007 4.470 0.001 0.000 0.324 158 S C -0.114 174.499 174.600 0.021 0.000 1.071 158 S CA -0.307 57.888 58.200 -0.009 0.000 1.113 158 S CB 0.382 63.568 63.200 -0.024 0.000 0.976 158 S HN 1.048 nan 8.310 nan 0.000 0.462 159 S N 3.332 119.047 115.700 0.024 0.000 2.503 159 S HA 0.396 4.867 4.470 0.001 0.000 0.301 159 S C 0.327 174.911 174.600 -0.027 0.000 1.087 159 S CA -0.606 57.591 58.200 -0.006 0.000 1.042 159 S CB 1.376 64.510 63.200 -0.111 0.000 1.043 159 S HN 0.669 nan 8.310 nan 0.000 0.489 160 D N 1.958 122.350 120.400 -0.014 0.000 2.348 160 D HA 0.113 4.753 4.640 0.001 0.000 0.216 160 D C 0.764 177.048 176.300 -0.027 0.000 0.970 160 D CA 0.898 54.894 54.000 -0.007 0.000 0.889 160 D CB 0.182 40.995 40.800 0.022 0.000 0.912 160 D HN 0.737 nan 8.370 nan 0.000 0.524 161 T N -3.781 110.723 114.554 -0.085 0.000 2.924 161 T HA 0.297 4.648 4.350 0.001 0.000 0.291 161 T C 0.523 175.164 174.700 -0.100 0.000 1.045 161 T CA -0.878 61.184 62.100 -0.062 0.000 1.015 161 T CB 1.280 70.096 68.868 -0.088 0.000 1.103 161 T HN -0.116 nan 8.240 nan 0.000 0.496 162 F N -0.247 119.576 119.950 -0.211 0.000 2.473 162 F HA 0.217 4.744 4.527 0.001 0.000 0.294 162 F C 0.960 176.425 175.800 -0.558 0.000 1.103 162 F CA 0.609 58.367 58.000 -0.402 0.000 1.442 162 F CB -0.016 38.693 39.000 -0.485 0.000 1.097 162 F HN 0.656 nan 8.300 nan 0.000 0.547 163 Y N 0.636 120.898 120.300 -0.064 0.000 2.296 163 Y HA 0.171 4.721 4.550 0.001 0.000 0.271 163 Y C -0.476 175.252 175.900 -0.287 0.000 1.102 163 Y CA 0.403 58.420 58.100 -0.138 0.000 1.147 163 Y CB -1.978 36.487 38.460 0.008 0.000 1.070 163 Y HN -0.215 nan 8.280 nan 0.000 0.495 164 P HA -0.078 nan 4.420 nan 0.000 0.216 164 P C 1.572 178.585 177.300 -0.478 0.000 1.153 164 P CA 2.203 65.156 63.100 -0.245 0.000 0.844 164 P CB -0.214 31.398 31.700 -0.146 0.000 0.787 165 G N 0.000 108.392 108.800 -0.681 0.000 2.470 165 G HA2 -0.213 3.748 3.960 0.001 0.000 0.220 165 G HA3 -0.213 3.748 3.960 0.001 0.000 0.220 165 G C 1.362 175.820 174.900 -0.737 0.000 1.121 165 G CA 0.338 44.755 45.100 -1.138 0.000 0.766 165 G HN 0.381 nan 8.290 nan 0.000 0.553 166 Q N -0.512 118.835 119.800 -0.756 0.000 2.201 166 Q HA 0.212 4.553 4.340 0.001 0.000 0.217 166 Q C 0.084 175.747 176.000 -0.563 0.000 0.860 166 Q CA -0.295 54.810 55.803 -1.163 0.000 0.984 166 Q CB 0.384 28.322 28.738 -1.333 0.000 1.095 166 Q HN 0.547 nan 8.270 nan 0.000 0.477 167 E N 1.481 121.478 120.200 -0.339 0.000 2.294 167 E HA -0.249 4.102 4.350 0.001 0.000 0.228 167 E C -0.788 175.660 176.600 -0.253 0.000 1.253 167 E CA 0.196 56.450 56.400 -0.243 0.000 0.716 167 E CB -0.357 29.355 29.700 0.020 0.000 1.184 167 E HN 0.354 nan 8.360 nan 0.000 0.374 168 R N -0.141 120.195 120.500 -0.272 0.000 2.298 168 R HA 0.138 4.478 4.340 0.001 0.000 0.310 168 R C 0.391 176.608 176.300 -0.138 0.000 1.068 168 R CA 0.016 56.053 56.100 -0.105 0.000 0.957 168 R CB 0.422 30.697 30.300 -0.042 0.000 1.003 168 R HN 0.202 nan 8.270 nan 0.000 0.454 169 Y N -0.372 119.964 120.300 0.060 0.000 2.462 169 Y HA 0.011 4.562 4.550 0.001 0.000 0.253 169 Y C 0.873 176.804 175.900 0.052 0.000 1.095 169 Y CA -0.032 58.099 58.100 0.050 0.000 1.283 169 Y CB 0.500 38.979 38.460 0.032 0.000 1.138 169 Y HN 0.502 nan 8.280 nan 0.000 0.522 170 D N 1.599 122.123 120.400 0.206 0.000 2.801 170 D HA 0.064 4.705 4.640 0.001 0.000 0.232 170 D C -0.033 176.334 176.300 0.110 0.000 1.128 170 D CA 0.234 54.321 54.000 0.145 0.000 1.003 170 D CB -0.314 40.568 40.800 0.138 0.000 1.110 170 D HN 0.244 nan 8.370 nan 0.000 0.477 171 T N -2.457 112.135 114.554 0.063 0.000 2.888 171 T HA 0.159 4.509 4.350 0.001 0.000 0.288 171 T C 1.057 175.761 174.700 0.007 0.000 1.063 171 T CA -0.859 61.229 62.100 -0.020 0.000 1.010 171 T CB 0.682 69.520 68.868 -0.051 0.000 1.214 171 T HN 0.083 nan 8.240 nan 0.000 0.533 172 Y N 1.744 121.975 120.300 -0.115 0.000 2.102 172 Y HA -0.211 4.339 4.550 0.001 0.000 0.280 172 Y C 2.637 178.516 175.900 -0.035 0.000 1.178 172 Y CA 2.860 60.916 58.100 -0.073 0.000 1.146 172 Y CB -0.536 37.870 38.460 -0.090 0.000 0.968 172 Y HN 0.758 nan 8.280 nan 0.000 0.504 173 S N -1.355 114.258 115.700 -0.145 0.000 2.470 173 S HA 0.207 4.678 4.470 0.001 0.000 0.222 173 S C 1.847 176.393 174.600 -0.089 0.000 1.024 173 S CA 0.526 58.607 58.200 -0.197 0.000 0.931 173 S CB -0.413 62.782 63.200 -0.009 0.000 0.791 173 S HN 1.071 nan 8.310 nan 0.000 0.513 174 G N 2.196 110.989 108.800 -0.012 0.000 2.168 174 G HA2 -0.311 3.650 3.960 0.001 0.000 0.257 174 G HA3 -0.311 3.650 3.960 0.001 0.000 0.257 174 G C -0.007 174.991 174.900 0.163 0.000 0.997 174 G CA 0.475 45.621 45.100 0.077 0.000 0.708 174 G HN 0.991 nan 8.290 nan 0.000 0.520 175 R N -1.554 119.007 120.500 0.102 0.000 2.803 175 R HA 0.826 5.167 4.340 0.001 0.000 0.276 175 R C -0.970 175.350 176.300 0.034 0.000 0.978 175 R CA -1.113 55.068 56.100 0.135 0.000 0.939 175 R CB 2.257 32.614 30.300 0.095 0.000 1.179 175 R HN 0.186 nan 8.270 nan 0.000 0.472 176 V N 2.454 122.394 119.914 0.042 0.000 2.487 176 V HA 0.201 4.322 4.120 0.001 0.000 0.298 176 V C 0.125 176.279 176.094 0.099 0.000 1.028 176 V CA -1.072 61.207 62.300 -0.036 0.000 0.860 176 V CB 1.806 33.477 31.823 -0.254 0.000 0.991 176 V HN 0.676 nan 8.190 nan 0.000 0.427 177 V N 6.421 126.414 119.914 0.131 0.000 2.872 177 V HA -0.062 4.059 4.120 0.001 0.000 0.302 177 V C 1.974 178.178 176.094 0.184 0.000 1.166 177 V CA 1.082 63.483 62.300 0.169 0.000 1.298 177 V CB 0.616 32.568 31.823 0.214 0.000 0.894 177 V HN 1.005 nan 8.190 nan 0.000 0.509 178 R N 3.873 124.453 120.500 0.132 0.000 2.134 178 R HA -0.284 4.057 4.340 0.001 0.000 0.248 178 R C 1.964 178.307 176.300 0.071 0.000 1.143 178 R CA 2.826 58.983 56.100 0.095 0.000 0.957 178 R CB -0.674 29.667 30.300 0.068 0.000 0.867 178 R HN 1.009 nan 8.270 nan 0.000 0.441 179 H N -0.958 118.093 119.070 -0.032 0.000 2.394 179 H HA -0.183 4.374 4.556 0.001 0.000 0.297 179 H C 1.268 176.407 175.328 -0.316 0.000 1.113 179 H CA 2.562 58.489 56.048 -0.202 0.000 1.277 179 H CB -0.225 29.351 29.762 -0.311 0.000 1.370 179 H HN 0.313 nan 8.280 nan 0.000 0.506 180 F N -0.194 119.787 119.950 0.052 0.000 2.721 180 F HA 0.209 4.737 4.527 0.001 0.000 0.301 180 F C 0.919 176.707 175.800 -0.020 0.000 1.096 180 F CA -0.232 57.772 58.000 0.008 0.000 1.308 180 F CB 0.339 39.384 39.000 0.074 0.000 1.086 180 F HN -0.175 nan 8.300 nan 0.000 0.587 181 K N 0.910 121.389 120.400 0.132 0.000 2.436 181 K HA 0.180 4.501 4.320 0.001 0.000 0.282 181 K C 1.100 177.730 176.600 0.050 0.000 1.044 181 K CA 0.880 57.247 56.287 0.133 0.000 1.028 181 K CB 0.089 32.660 32.500 0.118 0.000 0.919 181 K HN 0.392 nan 8.250 nan 0.000 0.474 182 G N 2.071 110.921 108.800 0.083 0.000 2.148 182 G HA2 -0.336 3.625 3.960 0.001 0.000 0.254 182 G HA3 -0.336 3.625 3.960 0.001 0.000 0.254 182 G C 0.879 175.721 174.900 -0.098 0.000 0.981 182 G CA 0.803 45.904 45.100 0.003 0.000 0.670 182 G HN 0.692 nan 8.290 nan 0.000 0.528 183 S N -0.747 114.901 115.700 -0.087 0.000 2.387 183 S HA 0.040 4.511 4.470 0.001 0.000 0.226 183 S C 2.266 176.632 174.600 -0.389 0.000 1.026 183 S CA 1.589 59.600 58.200 -0.315 0.000 0.972 183 S CB -0.253 62.930 63.200 -0.028 0.000 0.814 183 S HN 0.681 nan 8.310 nan 0.000 0.477 184 M N 1.476 121.098 119.600 0.038 0.000 2.117 184 M HA -0.095 4.385 4.480 0.001 0.000 0.262 184 M C 2.377 178.699 176.300 0.036 0.000 1.065 184 M CA 2.056 57.472 55.300 0.194 0.000 1.114 184 M CB -0.292 32.495 32.600 0.312 0.000 1.361 184 M HN 0.530 nan 8.290 nan 0.000 0.408 185 E N 0.009 120.198 120.200 -0.019 0.000 2.085 185 E HA -0.243 4.108 4.350 0.001 0.000 0.194 185 E C 1.823 178.369 176.600 -0.090 0.000 0.994 185 E CA 1.392 57.771 56.400 -0.036 0.000 0.801 185 E CB -0.010 29.669 29.700 -0.035 0.000 0.743 185 E HN 0.544 nan 8.360 nan 0.000 0.453 186 E N -0.273 119.788 120.200 -0.231 0.000 2.072 186 E HA -0.176 4.175 4.350 0.001 0.000 0.191 186 E C 1.855 178.360 176.600 -0.158 0.000 0.985 186 E CA 1.132 57.355 56.400 -0.294 0.000 0.801 186 E CB -0.277 29.097 29.700 -0.543 0.000 0.750 186 E HN 0.508 nan 8.360 nan 0.000 0.452 187 W N 1.450 122.742 121.300 -0.014 0.000 2.363 187 W HA -0.164 4.496 4.660 0.001 0.000 0.296 187 W C 2.559 179.036 176.519 -0.070 0.000 1.212 187 W CA 0.162 57.474 57.345 -0.056 0.000 1.260 187 W CB -0.223 29.165 29.460 -0.120 0.000 1.131 187 W HN 0.155 nan 8.180 nan 0.000 0.530 188 Q N 0.415 120.301 119.800 0.144 0.000 2.030 188 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 188 Q C 2.529 178.565 176.000 0.060 0.000 0.986 188 Q CA 1.893 57.737 55.803 0.068 0.000 0.843 188 Q CB -0.642 28.118 28.738 0.038 0.000 0.904 188 Q HN 0.325 nan 8.270 nan 0.000 0.420 189 A N 0.518 123.363 122.820 0.041 0.000 1.978 189 A HA -0.156 4.165 4.320 0.001 0.000 0.220 189 A C 1.823 179.436 177.584 0.049 0.000 1.170 189 A CA 1.365 53.420 52.037 0.029 0.000 0.636 189 A CB -0.394 18.606 19.000 0.001 0.000 0.810 189 A HN 0.335 nan 8.150 nan 0.000 0.448 190 M N -1.107 118.544 119.600 0.085 0.000 2.563 190 M HA 0.206 4.686 4.480 0.001 0.000 0.231 190 M C 1.261 177.611 176.300 0.083 0.000 1.136 190 M CA 0.704 56.063 55.300 0.099 0.000 1.026 190 M CB 0.210 32.911 32.600 0.167 0.000 1.597 190 M HN 0.583 nan 8.290 nan 0.000 0.495 191 G N 0.607 109.450 108.800 0.072 0.000 2.148 191 G HA2 -0.214 3.747 3.960 0.001 0.000 0.254 191 G HA3 -0.214 3.747 3.960 0.001 0.000 0.254 191 G C 0.096 175.015 174.900 0.030 0.000 0.981 191 G CA -0.142 44.992 45.100 0.055 0.000 0.670 191 G HN 0.331 nan 8.290 nan 0.000 0.528 192 V N 1.692 121.623 119.914 0.027 0.000 2.617 192 V HA 0.076 4.196 4.120 0.001 0.000 0.304 192 V C 1.963 178.001 176.094 -0.092 0.000 1.040 192 V CA 1.309 63.578 62.300 -0.051 0.000 1.149 192 V CB 0.968 32.736 31.823 -0.090 0.000 0.914 192 V HN 0.425 nan 8.190 nan 0.000 0.487 193 M N 3.217 122.748 119.600 -0.115 0.000 2.200 193 M HA 0.051 4.532 4.480 0.001 0.000 0.265 193 M C 0.663 176.851 176.300 -0.187 0.000 1.066 193 M CA 1.215 56.428 55.300 -0.146 0.000 1.127 193 M CB -0.076 32.456 32.600 -0.114 0.000 1.379 193 M HN 0.978 nan 8.290 nan 0.000 0.420 194 N N -1.893 116.675 118.700 -0.220 0.000 3.127 194 N HA 0.127 4.868 4.740 0.001 0.000 0.239 194 N C -2.039 173.312 175.510 -0.266 0.000 1.407 194 N CA -0.664 52.260 53.050 -0.209 0.000 0.891 194 N CB 1.010 39.432 38.487 -0.108 0.000 1.447 194 N HN -0.112 nan 8.380 nan 0.000 0.507 195 Y N 0.128 120.371 120.300 -0.096 0.000 2.342 195 Y HA 0.488 5.039 4.550 0.001 0.000 0.334 195 Y C 0.494 176.334 175.900 -0.101 0.000 1.067 195 Y CA -0.042 57.987 58.100 -0.118 0.000 1.128 195 Y CB 1.401 39.775 38.460 -0.144 0.000 1.200 195 Y HN 0.804 nan 8.280 nan 0.000 0.464 196 E N -0.014 120.245 120.200 0.099 0.000 2.408 196 E HA 0.510 4.861 4.350 0.001 0.000 0.266 196 E C -1.024 175.595 176.600 0.030 0.000 1.025 196 E CA -0.713 55.716 56.400 0.047 0.000 0.881 196 E CB 1.128 30.844 29.700 0.027 0.000 1.660 196 E HN 0.443 nan 8.360 nan 0.000 0.458 197 M N -0.595 119.018 119.600 0.022 0.000 2.289 197 M HA 0.325 4.805 4.480 0.001 0.000 0.335 197 M C -0.044 176.260 176.300 0.006 0.000 0.961 197 M CA 0.261 55.569 55.300 0.013 0.000 1.018 197 M CB 0.692 33.305 32.600 0.022 0.000 1.678 197 M HN 0.527 nan 8.290 nan 0.000 0.589 198 E N -0.861 119.341 120.200 0.002 0.000 2.500 198 E HA 0.068 4.418 4.350 0.001 0.000 0.217 198 E C 1.814 178.403 176.600 -0.019 0.000 0.848 198 E CA 0.620 57.016 56.400 -0.007 0.000 1.217 198 E CB 0.327 30.025 29.700 -0.003 0.000 1.217 198 E HN 0.294 nan 8.360 nan 0.000 0.573 199 S N 0.969 116.659 115.700 -0.016 0.000 2.382 199 S HA -0.136 4.334 4.470 0.001 0.000 0.228 199 S C 2.218 176.802 174.600 -0.026 0.000 1.027 199 S CA 1.049 59.235 58.200 -0.023 0.000 0.991 199 S CB -0.317 62.871 63.200 -0.020 0.000 0.823 199 S HN 0.232 nan 8.310 nan 0.000 0.469 200 A N 1.864 124.673 122.820 -0.019 0.000 1.865 200 A HA -0.075 4.246 4.320 0.001 0.000 0.217 200 A C 2.488 180.064 177.584 -0.013 0.000 1.191 200 A CA 2.327 54.360 52.037 -0.006 0.000 0.623 200 A CB -1.801 17.203 19.000 0.006 0.000 0.826 200 A HN 0.584 nan 8.150 nan 0.000 0.444 201 T N -0.025 114.512 114.554 -0.028 0.000 2.674 201 T HA -0.134 4.216 4.350 0.001 0.000 0.265 201 T C 1.887 176.490 174.700 -0.162 0.000 1.039 201 T CA 1.537 63.598 62.100 -0.065 0.000 1.150 201 T CB -0.478 68.363 68.868 -0.045 0.000 0.864 201 T HN 0.355 nan 8.240 nan 0.000 0.427 202 L N 1.102 122.243 121.223 -0.137 0.000 1.970 202 L HA -0.053 4.287 4.340 0.001 0.000 0.212 202 L C 2.237 179.003 176.870 -0.173 0.000 1.071 202 L CA 1.760 56.490 54.840 -0.184 0.000 0.751 202 L CB -0.739 41.250 42.059 -0.116 0.000 0.889 202 L HN 0.249 nan 8.230 nan 0.000 0.432 203 L N -1.297 119.874 121.223 -0.087 0.000 2.046 203 L HA -0.192 4.149 4.340 0.001 0.000 0.208 203 L C 2.401 179.256 176.870 -0.025 0.000 1.077 203 L CA 1.760 56.578 54.840 -0.037 0.000 0.747 203 L CB -1.290 40.771 42.059 0.003 0.000 0.896 203 L HN 0.327 nan 8.230 nan 0.000 0.432 204 T N 0.799 115.335 114.554 -0.029 0.000 2.674 204 T HA -0.237 4.114 4.350 0.001 0.000 0.265 204 T C 1.876 176.472 174.700 -0.173 0.000 1.039 204 T CA 2.025 64.124 62.100 -0.002 0.000 1.150 204 T CB -0.296 68.594 68.868 0.037 0.000 0.864 204 T HN 0.452 nan 8.240 nan 0.000 0.427 205 M N 0.301 119.663 119.600 -0.397 0.000 2.213 205 M HA -0.041 4.440 4.480 0.001 0.000 0.263 205 M C 2.244 178.300 176.300 -0.407 0.000 1.062 205 M CA 1.576 56.436 55.300 -0.733 0.000 1.105 205 M CB -1.109 30.553 32.600 -1.564 0.000 1.385 205 M HN 0.195 nan 8.290 nan 0.000 0.417 206 C N 1.250 120.383 119.300 -0.277 0.000 2.486 206 C HA 0.182 4.643 4.460 0.001 0.000 0.279 206 C C 3.287 178.260 174.990 -0.028 0.000 1.302 206 C CA 0.900 59.832 59.018 -0.142 0.000 1.720 206 C CB -1.118 26.563 27.740 -0.099 0.000 2.030 206 C HN 0.767 nan 8.230 nan 0.000 0.490 207 A N 1.047 123.882 122.820 0.026 0.000 1.972 207 A HA -0.129 4.191 4.320 0.001 0.000 0.219 207 A C 2.164 179.844 177.584 0.161 0.000 1.169 207 A CA 2.140 54.273 52.037 0.161 0.000 0.635 207 A CB -0.586 18.605 19.000 0.319 0.000 0.810 207 A HN 0.701 nan 8.150 nan 0.000 0.446 208 S N -1.835 113.829 115.700 -0.059 0.000 2.556 208 S HA 0.159 4.630 4.470 0.001 0.000 0.216 208 S C 0.884 175.438 174.600 -0.076 0.000 0.970 208 S CA 0.234 58.306 58.200 -0.215 0.000 0.912 208 S CB 0.053 62.920 63.200 -0.554 0.000 0.790 208 S HN 0.626 nan 8.310 nan 0.000 0.504 209 Q N 0.492 120.274 119.800 -0.030 0.000 2.084 209 Q HA 0.354 4.695 4.340 0.001 0.000 0.230 209 Q C 0.537 176.557 176.000 0.032 0.000 0.806 209 Q CA -0.057 55.748 55.803 0.004 0.000 1.083 209 Q CB 0.955 29.690 28.738 -0.005 0.000 1.208 209 Q HN 0.599 nan 8.270 nan 0.000 0.462 210 G N 1.640 110.469 108.800 0.049 0.000 2.305 210 G HA2 -0.278 3.683 3.960 0.001 0.000 0.287 210 G HA3 -0.278 3.683 3.960 0.001 0.000 0.287 210 G C -0.193 174.752 174.900 0.075 0.000 1.036 210 G CA 0.358 45.496 45.100 0.063 0.000 0.887 210 G HN 0.291 nan 8.290 nan 0.000 0.505 211 L N -0.418 120.855 121.223 0.083 0.000 2.322 211 L HA 0.551 4.892 4.340 0.001 0.000 0.281 211 L C 0.961 177.916 176.870 0.141 0.000 1.014 211 L CA -1.118 53.804 54.840 0.137 0.000 0.815 211 L CB 1.484 43.658 42.059 0.191 0.000 1.247 211 L HN 0.081 nan 8.230 nan 0.000 0.421 212 R N 2.381 122.971 120.500 0.149 0.000 2.347 212 R HA 0.628 4.968 4.340 0.001 0.000 0.304 212 R C -0.424 175.978 176.300 0.170 0.000 1.072 212 R CA -0.269 55.906 56.100 0.124 0.000 0.980 212 R CB 0.940 31.290 30.300 0.082 0.000 0.986 212 R HN 0.684 nan 8.270 nan 0.000 0.448 213 A N 1.799 124.692 122.820 0.123 0.000 2.414 213 A HA 0.788 5.108 4.320 0.001 0.000 0.306 213 A C -0.492 177.133 177.584 0.068 0.000 1.054 213 A CA -0.620 51.487 52.037 0.118 0.000 0.724 213 A CB 2.149 21.191 19.000 0.070 0.000 1.267 213 A HN 0.748 nan 8.150 nan 0.000 0.418 214 G N -0.250 108.587 108.800 0.060 0.000 2.574 214 G HA2 0.677 4.638 3.960 0.001 0.000 0.299 214 G HA3 0.677 4.638 3.960 0.001 0.000 0.299 214 G C -1.149 173.765 174.900 0.023 0.000 1.298 214 G CA -0.563 44.553 45.100 0.026 0.000 0.952 214 G HN 1.144 nan 8.290 nan 0.000 0.477 215 M N 1.707 121.310 119.600 0.006 0.000 2.224 215 M HA 0.693 5.174 4.480 0.001 0.000 0.281 215 M C -1.910 174.386 176.300 -0.006 0.000 1.025 215 M CA -0.780 54.522 55.300 0.003 0.000 0.954 215 M CB 1.878 34.478 32.600 -0.001 0.000 1.639 215 M HN 0.714 nan 8.290 nan 0.000 0.461 216 V N 4.088 123.999 119.914 -0.005 0.000 2.925 216 V HA 1.055 5.176 4.120 0.001 0.000 0.311 216 V C -1.598 174.491 176.094 -0.008 0.000 1.104 216 V CA 0.194 62.486 62.300 -0.013 0.000 0.954 216 V CB 2.027 33.837 31.823 -0.022 0.000 1.022 216 V HN 1.240 nan 8.190 nan 0.000 0.427 217 A N 3.521 126.335 122.820 -0.010 0.000 2.587 217 A HA 0.927 5.248 4.320 0.001 0.000 0.293 217 A C -0.286 177.296 177.584 -0.004 0.000 1.087 217 A CA -0.169 51.867 52.037 -0.003 0.000 0.692 217 A CB 1.848 20.849 19.000 0.001 0.000 1.291 217 A HN 1.601 nan 8.150 nan 0.000 0.407 218 G N -0.126 108.677 108.800 0.005 0.000 2.348 218 G HA2 0.534 4.495 3.960 0.001 0.000 0.312 218 G HA3 0.534 4.495 3.960 0.001 0.000 0.312 218 G C -0.562 174.349 174.900 0.018 0.000 1.126 218 G CA -0.363 44.744 45.100 0.013 0.000 0.865 218 G HN 0.912 nan 8.290 nan 0.000 0.474 219 V N 3.208 123.134 119.914 0.020 0.000 2.488 219 V HA 0.164 4.285 4.120 0.001 0.000 0.277 219 V C 1.219 177.327 176.094 0.025 0.000 1.046 219 V CA 0.045 62.354 62.300 0.016 0.000 0.986 219 V CB 0.898 32.726 31.823 0.007 0.000 0.989 219 V HN 0.779 nan 8.190 nan 0.000 0.475 220 I N 3.117 123.702 120.570 0.026 0.000 4.154 220 I HA 0.594 4.764 4.170 0.001 0.000 0.334 220 I C 0.017 176.152 176.117 0.030 0.000 1.371 220 I CA 0.113 61.432 61.300 0.030 0.000 1.110 220 I CB 1.230 39.251 38.000 0.034 0.000 1.085 220 I HN 0.410 nan 8.210 nan 0.000 0.398 221 V N 1.434 121.362 119.914 0.024 0.000 2.950 221 V HA 0.410 4.531 4.120 0.001 0.000 0.295 221 V C -1.820 174.277 176.094 0.006 0.000 1.297 221 V CA -0.523 61.790 62.300 0.021 0.000 0.962 221 V CB 2.233 34.076 31.823 0.033 0.000 1.081 221 V HN 0.358 nan 8.190 nan 0.000 0.432 222 N N 5.309 124.010 118.700 0.002 0.000 2.425 222 N HA 0.378 5.119 4.740 0.001 0.000 0.268 222 N C 0.577 176.089 175.510 0.003 0.000 0.991 222 N CA -0.588 52.455 53.050 -0.012 0.000 0.931 222 N CB 1.644 40.118 38.487 -0.022 0.000 1.130 222 N HN 0.617 nan 8.380 nan 0.000 0.493 223 R N 1.080 121.585 120.500 0.008 0.000 2.280 223 R HA -0.023 4.318 4.340 0.001 0.000 0.207 223 R C 1.355 177.676 176.300 0.034 0.000 1.043 223 R CA 0.702 56.821 56.100 0.032 0.000 1.006 223 R CB -0.589 29.752 30.300 0.068 0.000 0.885 223 R HN 0.673 nan 8.270 nan 0.000 0.467 224 T N -2.626 111.938 114.554 0.017 0.000 3.118 224 T HA 0.003 4.354 4.350 0.001 0.000 0.260 224 T C 1.444 176.156 174.700 0.020 0.000 1.139 224 T CA 0.625 62.736 62.100 0.019 0.000 1.085 224 T CB 0.201 69.073 68.868 0.007 0.000 0.934 224 T HN 0.285 nan 8.240 nan 0.000 0.518 225 Q N -0.189 119.623 119.800 0.020 0.000 2.620 225 Q HA 0.314 4.655 4.340 0.001 0.000 0.232 225 Q C 0.399 176.415 176.000 0.028 0.000 0.836 225 Q CA 0.055 55.870 55.803 0.021 0.000 0.938 225 Q CB 0.658 29.406 28.738 0.016 0.000 1.242 225 Q HN 0.469 nan 8.270 nan 0.000 0.624 226 Q N -0.301 119.517 119.800 0.031 0.000 2.484 226 Q HA 0.292 4.633 4.340 0.001 0.000 0.285 226 Q C -0.039 175.986 176.000 0.041 0.000 1.097 226 Q CA -0.328 55.499 55.803 0.039 0.000 0.802 226 Q CB 2.242 31.004 28.738 0.039 0.000 1.444 226 Q HN 0.050 nan 8.270 nan 0.000 0.429 227 E N 0.035 120.267 120.200 0.053 0.000 2.127 227 E HA 0.090 4.441 4.350 0.001 0.000 0.191 227 E C 0.014 176.646 176.600 0.053 0.000 0.964 227 E CA 0.557 56.984 56.400 0.045 0.000 0.832 227 E CB 0.634 30.381 29.700 0.078 0.000 0.790 227 E HN 0.330 nan 8.360 nan 0.000 0.465 228 I N 2.373 122.998 120.570 0.091 0.000 2.404 228 I HA 0.285 4.455 4.170 0.001 0.000 0.293 228 I C -2.315 173.855 176.117 0.088 0.000 0.992 228 I CA -3.053 58.321 61.300 0.123 0.000 1.149 228 I CB 0.868 38.956 38.000 0.148 0.000 1.315 228 I HN -0.187 nan 8.210 nan 0.000 0.446 229 P HA 0.111 nan 4.420 nan 0.000 0.270 229 P C -0.688 176.642 177.300 0.049 0.000 1.223 229 P CA -0.216 62.921 63.100 0.061 0.000 0.785 229 P CB 0.450 32.188 31.700 0.063 0.000 0.923 230 N N 0.423 119.145 118.700 0.037 0.000 2.498 230 N HA 0.230 4.971 4.740 0.001 0.000 0.287 230 N C 0.938 176.462 175.510 0.023 0.000 1.097 230 N CA -0.404 52.663 53.050 0.029 0.000 0.973 230 N CB 1.147 39.649 38.487 0.025 0.000 1.153 230 N HN 0.347 nan 8.380 nan 0.000 0.472 231 A N 1.327 124.158 122.820 0.018 0.000 2.067 231 A HA -0.179 4.142 4.320 0.001 0.000 0.219 231 A C 1.900 179.489 177.584 0.009 0.000 1.158 231 A CA 1.143 53.187 52.037 0.011 0.000 0.661 231 A CB -0.463 18.541 19.000 0.007 0.000 0.801 231 A HN 0.849 nan 8.150 nan 0.000 0.452 232 E N -0.683 119.523 120.200 0.010 0.000 2.058 232 E HA -0.219 4.132 4.350 0.001 0.000 0.194 232 E C 1.436 178.039 176.600 0.006 0.000 0.997 232 E CA 1.801 58.205 56.400 0.007 0.000 0.801 232 E CB -0.568 29.137 29.700 0.008 0.000 0.746 232 E HN 0.357 nan 8.360 nan 0.000 0.450 233 T N -1.009 113.551 114.554 0.010 0.000 3.182 233 T HA 0.288 4.639 4.350 0.001 0.000 0.277 233 T C 1.359 176.067 174.700 0.014 0.000 1.013 233 T CA -0.328 61.778 62.100 0.010 0.000 0.900 233 T CB -0.179 68.697 68.868 0.013 0.000 1.098 233 T HN 0.117 nan 8.240 nan 0.000 0.543 234 M N 0.246 119.854 119.600 0.013 0.000 2.159 234 M HA 0.000 4.481 4.480 0.001 0.000 0.263 234 M C 2.133 178.439 176.300 0.010 0.000 1.063 234 M CA 1.691 56.999 55.300 0.014 0.000 1.110 234 M CB -0.001 32.606 32.600 0.011 0.000 1.374 234 M HN 0.174 nan 8.290 nan 0.000 0.411 235 K N -0.695 119.707 120.400 0.003 0.000 2.186 235 K HA -0.092 4.228 4.320 0.001 0.000 0.202 235 K C 1.968 178.566 176.600 -0.003 0.000 1.052 235 K CA 0.675 56.960 56.287 -0.003 0.000 0.965 235 K CB -0.028 32.466 32.500 -0.010 0.000 0.746 235 K HN 0.364 nan 8.250 nan 0.000 0.457 236 Q N 0.197 119.995 119.800 -0.002 0.000 2.224 236 Q HA -0.099 4.242 4.340 0.001 0.000 0.203 236 Q C 1.278 177.284 176.000 0.010 0.000 0.970 236 Q CA 1.292 57.089 55.803 -0.011 0.000 0.865 236 Q CB 0.260 28.988 28.738 -0.015 0.000 0.922 236 Q HN 0.255 nan 8.270 nan 0.000 0.445 237 T N 0.061 114.639 114.554 0.039 0.000 2.937 237 T HA -0.092 4.259 4.350 0.001 0.000 0.260 237 T C 1.457 176.207 174.700 0.084 0.000 1.051 237 T CA 0.821 62.971 62.100 0.084 0.000 1.141 237 T CB -0.020 68.887 68.868 0.064 0.000 0.879 237 T HN 0.365 nan 8.240 nan 0.000 0.459 238 E N 1.190 121.416 120.200 0.044 0.000 2.049 238 E HA -0.164 4.187 4.350 0.001 0.000 0.198 238 E C 2.245 178.867 176.600 0.037 0.000 1.007 238 E CA 1.338 57.756 56.400 0.029 0.000 0.809 238 E CB -0.127 29.578 29.700 0.007 0.000 0.749 238 E HN 0.266 nan 8.360 nan 0.000 0.450 239 S N -0.533 115.183 115.700 0.027 0.000 2.419 239 S HA -0.176 4.295 4.470 0.001 0.000 0.235 239 S C 1.590 176.231 174.600 0.068 0.000 1.019 239 S CA 0.878 59.089 58.200 0.018 0.000 0.982 239 S CB -0.350 62.840 63.200 -0.016 0.000 0.789 239 S HN 0.364 nan 8.310 nan 0.000 0.490 240 H N 1.459 120.521 119.070 -0.013 0.000 2.307 240 H HA 0.180 4.737 4.556 0.001 0.000 0.303 240 H C 2.292 177.613 175.328 -0.012 0.000 1.073 240 H CA 1.527 57.568 56.048 -0.011 0.000 1.338 240 H CB -0.754 29.004 29.762 -0.007 0.000 1.389 240 H HN 0.347 nan 8.280 nan 0.000 0.503 241 A N 0.059 122.938 122.820 0.097 0.000 1.969 241 A HA -0.065 4.256 4.320 0.001 0.000 0.218 241 A C 2.844 180.437 177.584 0.015 0.000 1.169 241 A CA 1.364 53.406 52.037 0.007 0.000 0.635 241 A CB -0.828 18.171 19.000 -0.002 0.000 0.810 241 A HN 0.269 nan 8.150 nan 0.000 0.445 242 V N 0.058 119.988 119.914 0.027 0.000 2.287 242 V HA -0.312 3.809 4.120 0.001 0.000 0.248 242 V C 2.517 178.618 176.094 0.012 0.000 1.053 242 V CA 2.524 64.830 62.300 0.010 0.000 1.027 242 V CB -0.648 31.175 31.823 -0.001 0.000 0.646 242 V HN 0.619 nan 8.190 nan 0.000 0.447 243 K N -0.377 120.043 120.400 0.033 0.000 2.074 243 K HA -0.205 4.116 4.320 0.001 0.000 0.209 243 K C 1.873 178.485 176.600 0.020 0.000 1.048 243 K CA 1.901 58.208 56.287 0.034 0.000 0.926 243 K CB -0.346 32.196 32.500 0.069 0.000 0.713 243 K HN 0.429 nan 8.250 nan 0.000 0.444 244 I N -0.586 119.993 120.570 0.015 0.000 2.202 244 I HA -0.243 3.928 4.170 0.001 0.000 0.242 244 I C 2.144 178.252 176.117 -0.015 0.000 1.091 244 I CA 0.772 62.064 61.300 -0.012 0.000 1.368 244 I CB -0.210 37.765 38.000 -0.043 0.000 1.058 244 I HN 0.011 nan 8.210 nan 0.000 0.410 245 V N 0.210 120.117 119.914 -0.012 0.000 2.407 245 V HA -0.207 3.914 4.120 0.001 0.000 0.248 245 V C 2.358 178.447 176.094 -0.009 0.000 1.055 245 V CA 1.656 63.950 62.300 -0.011 0.000 1.049 245 V CB 0.111 31.931 31.823 -0.005 0.000 0.662 245 V HN 0.224 nan 8.190 nan 0.000 0.455 246 V N -0.033 119.877 119.914 -0.007 0.000 2.358 246 V HA -0.197 3.924 4.120 0.001 0.000 0.246 246 V C 2.491 178.580 176.094 -0.009 0.000 1.047 246 V CA 2.196 64.492 62.300 -0.007 0.000 1.035 246 V CB -0.625 31.194 31.823 -0.007 0.000 0.658 246 V HN 0.664 nan 8.190 nan 0.000 0.452 247 E N 1.025 121.219 120.200 -0.008 0.000 2.077 247 E HA -0.172 4.179 4.350 0.001 0.000 0.193 247 E C 2.124 178.714 176.600 -0.017 0.000 0.989 247 E CA 1.716 58.110 56.400 -0.011 0.000 0.800 247 E CB -0.516 29.178 29.700 -0.009 0.000 0.746 247 E HN 0.486 nan 8.360 nan 0.000 0.452 248 A N 0.924 123.731 122.820 -0.021 0.000 1.908 248 A HA -0.088 4.232 4.320 0.001 0.000 0.218 248 A C 2.475 180.045 177.584 -0.024 0.000 1.181 248 A CA 2.267 54.288 52.037 -0.027 0.000 0.627 248 A CB -1.147 17.835 19.000 -0.031 0.000 0.818 248 A HN 0.407 nan 8.150 nan 0.000 0.445 249 A N -0.404 122.404 122.820 -0.019 0.000 1.883 249 A HA -0.216 4.105 4.320 0.001 0.000 0.217 249 A C 2.219 179.792 177.584 -0.018 0.000 1.186 249 A CA 1.831 53.857 52.037 -0.019 0.000 0.624 249 A CB -0.545 18.445 19.000 -0.016 0.000 0.822 249 A HN 0.533 nan 8.150 nan 0.000 0.444 250 R N -0.909 119.582 120.500 -0.015 0.000 2.113 250 R HA -0.167 4.174 4.340 0.001 0.000 0.244 250 R C 2.411 178.703 176.300 -0.014 0.000 1.142 250 R CA 2.045 58.138 56.100 -0.012 0.000 0.953 250 R CB -0.245 30.049 30.300 -0.010 0.000 0.860 250 R HN 0.509 nan 8.270 nan 0.000 0.438 251 R N -0.235 120.255 120.500 -0.018 0.000 2.189 251 R HA -0.029 4.312 4.340 0.001 0.000 0.223 251 R C 1.641 177.929 176.300 -0.019 0.000 1.092 251 R CA 0.792 56.880 56.100 -0.019 0.000 0.989 251 R CB 0.082 30.366 30.300 -0.027 0.000 0.876 251 R HN 0.225 nan 8.270 nan 0.000 0.457 252 L N 0.194 121.405 121.223 -0.020 0.000 2.585 252 L HA 0.162 4.503 4.340 0.001 0.000 0.226 252 L C 0.443 177.302 176.870 -0.017 0.000 1.113 252 L CA -0.208 54.620 54.840 -0.019 0.000 0.876 252 L CB 0.153 42.199 42.059 -0.023 0.000 1.072 252 L HN 0.045 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.213 121.223 -0.017 0.000 2.949 253 L HA 0.000 4.341 4.340 0.001 0.000 0.249 253 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502