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_H 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 0.000 174.597 174.600 -0.006 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 4 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 5 D N 1.076 121.478 120.400 0.002 0.000 2.366 5 D HA 0.204 4.844 4.640 0.000 0.000 0.205 5 D C 0.741 177.059 176.300 0.029 0.000 1.022 5 D CA 1.290 55.300 54.000 0.016 0.000 0.868 5 D CB 0.821 41.631 40.800 0.016 0.000 0.953 5 D HN 0.619 nan 8.370 nan 0.000 0.514 6 V N -2.285 117.644 119.914 0.024 0.000 2.914 6 V HA 0.393 4.513 4.120 0.000 0.000 0.314 6 V C 0.823 176.948 176.094 0.051 0.000 1.084 6 V CA -1.049 61.282 62.300 0.053 0.000 0.963 6 V CB 1.739 33.587 31.823 0.041 0.000 1.025 6 V HN -0.079 nan 8.190 nan 0.000 0.432 7 F N 0.991 120.901 119.950 -0.066 0.000 2.186 7 F HA -0.033 4.494 4.527 0.000 0.000 0.299 7 F C 1.945 177.552 175.800 -0.321 0.000 1.090 7 F CA 2.375 60.260 58.000 -0.192 0.000 1.307 7 F CB 0.226 39.087 39.000 -0.232 0.000 1.019 7 F HN 0.840 nan 8.300 nan 0.000 0.489 8 H N -1.155 117.798 119.070 -0.195 0.000 2.481 8 H HA 0.195 4.751 4.556 0.000 0.000 0.291 8 H C 1.998 177.186 175.328 -0.232 0.000 1.009 8 H CA 0.915 56.792 56.048 -0.285 0.000 1.282 8 H CB -0.147 29.460 29.762 -0.257 0.000 1.457 8 H HN 0.108 nan 8.280 nan 0.000 0.525 9 L N -0.083 121.086 121.223 -0.091 0.000 2.313 9 L HA 0.118 4.458 4.340 0.000 0.000 0.214 9 L C 0.920 177.843 176.870 0.088 0.000 1.119 9 L CA 0.680 55.515 54.840 -0.009 0.000 0.809 9 L CB -0.464 41.570 42.059 -0.043 0.000 0.933 9 L HN 0.533 nan 8.230 nan 0.000 0.449 10 G N 1.599 110.357 108.800 -0.069 0.000 2.338 10 G HA2 -0.269 3.691 3.960 0.000 0.000 0.296 10 G HA3 -0.269 3.691 3.960 0.000 0.000 0.296 10 G C -0.244 174.685 174.900 0.049 0.000 1.040 10 G CA 0.167 45.220 45.100 -0.078 0.000 1.004 10 G HN 0.268 nan 8.290 nan 0.000 0.509 11 L N -0.424 120.812 121.223 0.021 0.000 2.333 11 L HA 0.888 5.228 4.340 0.000 0.000 0.263 11 L C 0.624 177.502 176.870 0.013 0.000 1.014 11 L CA -0.639 54.217 54.840 0.027 0.000 0.820 11 L CB 2.513 44.593 42.059 0.035 0.000 1.352 11 L HN 0.382 nan 8.230 nan 0.000 0.421 12 T N -3.442 111.119 114.554 0.011 0.000 2.908 12 T HA 0.305 4.655 4.350 0.000 0.000 0.290 12 T C 0.536 175.241 174.700 0.009 0.000 1.034 12 T CA -0.845 61.260 62.100 0.008 0.000 1.010 12 T CB 2.110 70.981 68.868 0.004 0.000 1.068 12 T HN 0.635 nan 8.240 nan 0.000 0.481 13 K N 0.954 121.360 120.400 0.010 0.000 2.160 13 K HA -0.198 4.122 4.320 0.000 0.000 0.206 13 K C 2.025 178.627 176.600 0.004 0.000 1.047 13 K CA 1.573 57.865 56.287 0.009 0.000 0.930 13 K CB -0.188 32.317 32.500 0.009 0.000 0.720 13 K HN 0.706 nan 8.250 nan 0.000 0.450 14 N N 0.347 119.048 118.700 0.002 0.000 2.309 14 N HA -0.143 4.597 4.740 0.000 0.000 0.182 14 N C 0.834 176.341 175.510 -0.004 0.000 1.018 14 N CA 0.950 53.999 53.050 -0.002 0.000 0.876 14 N CB 0.082 38.567 38.487 -0.003 0.000 0.972 14 N HN 0.229 nan 8.380 nan 0.000 0.434 15 D N 0.773 121.170 120.400 -0.004 0.000 2.178 15 D HA -0.120 4.520 4.640 0.000 0.000 0.201 15 D C 1.798 178.095 176.300 -0.005 0.000 0.980 15 D CA 0.659 54.655 54.000 -0.008 0.000 0.842 15 D CB 0.023 40.820 40.800 -0.005 0.000 0.948 15 D HN 0.262 nan 8.370 nan 0.000 0.472 16 L N 0.051 121.274 121.223 -0.000 0.000 2.313 16 L HA 0.007 4.347 4.340 0.000 0.000 0.214 16 L C 0.789 177.657 176.870 -0.003 0.000 1.119 16 L CA 0.662 55.502 54.840 0.000 0.000 0.809 16 L CB -0.370 41.689 42.059 -0.000 0.000 0.933 16 L HN -0.009 nan 8.230 nan 0.000 0.449 17 Q N -0.427 119.370 119.800 -0.004 0.000 2.468 17 Q HA -0.252 4.088 4.340 0.000 0.000 0.289 17 Q C 1.020 177.016 176.000 -0.006 0.000 1.299 17 Q CA 0.378 56.178 55.803 -0.005 0.000 0.838 17 Q CB -1.645 27.091 28.738 -0.005 0.000 1.195 17 Q HN 0.620 nan 8.270 nan 0.000 0.456 18 G N -2.296 106.499 108.800 -0.007 0.000 2.159 18 G HA2 -0.258 3.702 3.960 0.000 0.000 0.256 18 G HA3 -0.258 3.702 3.960 0.000 0.000 0.256 18 G C 0.264 175.154 174.900 -0.016 0.000 0.977 18 G CA 0.160 45.254 45.100 -0.010 0.000 0.652 18 G HN 1.183 nan 8.290 nan 0.000 0.531 19 A N 0.032 122.841 122.820 -0.019 0.000 2.531 19 A HA 0.596 4.916 4.320 0.000 0.000 0.236 19 A C 1.481 179.034 177.584 -0.051 0.000 1.062 19 A CA 1.774 53.792 52.037 -0.030 0.000 0.760 19 A CB 0.244 19.228 19.000 -0.025 0.000 0.995 19 A HN 1.567 nan 8.150 nan 0.000 0.501 20 T N -0.013 114.499 114.554 -0.070 0.000 3.016 20 T HA 0.374 4.724 4.350 0.000 0.000 0.271 20 T C 0.113 174.708 174.700 -0.175 0.000 0.968 20 T CA 0.070 62.108 62.100 -0.103 0.000 0.891 20 T CB -0.380 68.446 68.868 -0.070 0.000 1.149 20 T HN 0.523 nan 8.240 nan 0.000 0.524 21 L N 1.731 122.859 121.223 -0.158 0.000 2.365 21 L HA 0.868 5.208 4.340 0.000 0.000 0.273 21 L C -1.410 175.349 176.870 -0.186 0.000 1.000 21 L CA -0.980 53.743 54.840 -0.195 0.000 0.819 21 L CB 1.800 43.792 42.059 -0.112 0.000 1.284 21 L HN 0.205 nan 8.230 nan 0.000 0.418 22 A N 5.934 128.603 122.820 -0.251 0.000 2.343 22 A HA 0.647 4.967 4.320 0.000 0.000 0.308 22 A C -0.843 176.727 177.584 -0.024 0.000 1.092 22 A CA -0.533 51.431 52.037 -0.121 0.000 0.751 22 A CB 0.855 19.783 19.000 -0.120 0.000 1.203 22 A HN 0.677 nan 8.150 nan 0.000 0.452 23 I N 2.761 123.341 120.570 0.016 0.000 2.416 23 I HA 0.312 4.482 4.170 0.000 0.000 0.288 23 I C -0.051 176.112 176.117 0.077 0.000 1.051 23 I CA -0.392 60.933 61.300 0.042 0.000 1.375 23 I CB 1.517 39.530 38.000 0.022 0.000 1.407 23 I HN 0.466 nan 8.210 nan 0.000 0.516 24 V N 5.765 125.738 119.914 0.097 0.000 2.289 24 V HA 0.478 4.598 4.120 0.000 0.000 0.272 24 V C -2.472 173.666 176.094 0.074 0.000 1.026 24 V CA -1.890 60.478 62.300 0.114 0.000 0.807 24 V CB 0.430 32.354 31.823 0.169 0.000 1.044 24 V HN 0.472 nan 8.190 nan 0.000 0.443 25 P HA 0.318 nan 4.420 nan 0.000 0.275 25 P C 0.846 178.165 177.300 0.032 0.000 1.266 25 P CA 0.381 63.498 63.100 0.029 0.000 0.793 25 P CB 1.741 33.446 31.700 0.008 0.000 1.074 26 G N -0.611 108.197 108.800 0.013 0.000 2.486 26 G HA2 -0.037 3.923 3.960 0.000 0.000 0.210 26 G HA3 -0.037 3.923 3.960 0.000 0.000 0.210 26 G C 0.213 175.103 174.900 -0.017 0.000 1.168 26 G CA 0.357 45.459 45.100 0.003 0.000 0.820 26 G HN 0.520 nan 8.290 nan 0.000 0.544 27 D N 0.781 121.168 120.400 -0.022 0.000 2.317 27 D HA 0.273 4.913 4.640 0.000 0.000 0.252 27 D C -1.468 174.814 176.300 -0.030 0.000 1.174 27 D CA -2.337 51.642 54.000 -0.035 0.000 0.866 27 D CB 1.954 42.732 40.800 -0.037 0.000 1.127 27 D HN -0.029 nan 8.370 nan 0.000 0.467 28 P HA -0.054 nan 4.420 nan 0.000 0.222 28 P C 0.450 177.738 177.300 -0.020 0.000 1.147 28 P CA 0.703 63.796 63.100 -0.011 0.000 0.790 28 P CB 0.352 32.043 31.700 -0.016 0.000 0.780 29 D N -1.045 119.334 120.400 -0.037 0.000 2.317 29 D HA -0.057 4.583 4.640 0.000 0.000 0.211 29 D C 1.839 178.090 176.300 -0.082 0.000 0.966 29 D CA 0.571 54.541 54.000 -0.051 0.000 0.876 29 D CB -0.161 40.614 40.800 -0.043 0.000 0.927 29 D HN 0.198 nan 8.370 nan 0.000 0.519 30 R N 0.709 121.165 120.500 -0.074 0.000 2.307 30 R HA -0.001 4.339 4.340 0.000 0.000 0.199 30 R C 1.923 178.142 176.300 -0.134 0.000 1.000 30 R CA 0.062 56.108 56.100 -0.089 0.000 1.023 30 R CB 0.221 30.488 30.300 -0.055 0.000 0.908 30 R HN -0.032 nan 8.270 nan 0.000 0.473 31 V N 0.779 120.603 119.914 -0.149 0.000 2.261 31 V HA -0.256 3.864 4.120 0.000 0.000 0.246 31 V C 2.320 178.121 176.094 -0.488 0.000 1.047 31 V CA 2.134 64.310 62.300 -0.208 0.000 1.015 31 V CB -0.512 31.258 31.823 -0.089 0.000 0.642 31 V HN 0.438 nan 8.190 nan 0.000 0.446 32 E N 0.364 120.120 120.200 -0.739 0.000 2.051 32 E HA -0.309 4.041 4.350 0.000 0.000 0.192 32 E C 2.252 178.484 176.600 -0.612 0.000 0.991 32 E CA 1.593 57.290 56.400 -1.171 0.000 0.799 32 E CB -0.061 29.030 29.700 -1.014 0.000 0.748 32 E HN 0.418 nan 8.360 nan 0.000 0.449 33 K N 0.553 120.736 120.400 -0.362 0.000 2.077 33 K HA -0.184 4.136 4.320 0.000 0.000 0.213 33 K C 2.028 178.519 176.600 -0.182 0.000 1.051 33 K CA 1.843 58.001 56.287 -0.216 0.000 0.929 33 K CB -0.313 32.099 32.500 -0.146 0.000 0.715 33 K HN 0.240 nan 8.250 nan 0.000 0.451 34 I N -0.533 119.928 120.570 -0.182 0.000 2.233 34 I HA -0.212 3.958 4.170 0.000 0.000 0.243 34 I C 2.175 178.222 176.117 -0.118 0.000 1.093 34 I CA 1.081 62.310 61.300 -0.118 0.000 1.380 34 I CB -0.302 37.648 38.000 -0.084 0.000 1.067 34 I HN 0.160 nan 8.210 nan 0.000 0.413 35 A N 0.798 123.509 122.820 -0.182 0.000 1.948 35 A HA -0.235 4.085 4.320 0.000 0.000 0.220 35 A C 2.501 180.043 177.584 -0.069 0.000 1.177 35 A CA 1.959 53.936 52.037 -0.099 0.000 0.636 35 A CB -0.926 18.004 19.000 -0.115 0.000 0.815 35 A HN 0.445 nan 8.150 nan 0.000 0.449 36 A N -0.529 122.204 122.820 -0.144 0.000 2.024 36 A HA -0.028 4.292 4.320 0.000 0.000 0.220 36 A C 1.899 179.460 177.584 -0.038 0.000 1.164 36 A CA 1.336 53.325 52.037 -0.080 0.000 0.643 36 A CB -0.445 18.486 19.000 -0.114 0.000 0.806 36 A HN 0.438 nan 8.150 nan 0.000 0.451 37 L N -1.159 120.038 121.223 -0.044 0.000 2.549 37 L HA 0.019 4.359 4.340 0.000 0.000 0.229 37 L C 0.910 177.775 176.870 -0.008 0.000 1.158 37 L CA 0.805 55.630 54.840 -0.025 0.000 0.842 37 L CB -0.825 41.218 42.059 -0.027 0.000 0.952 37 L HN 0.517 nan 8.230 nan 0.000 0.452 38 M N -1.657 117.943 119.600 0.001 0.000 2.861 38 M HA 0.331 4.811 4.480 0.000 0.000 0.294 38 M C -0.633 175.683 176.300 0.027 0.000 1.185 38 M CA -0.891 54.418 55.300 0.015 0.000 0.809 38 M CB 1.293 33.906 32.600 0.021 0.000 1.722 38 M HN -0.197 nan 8.290 nan 0.000 0.496 39 D N 1.218 121.636 120.400 0.030 0.000 2.253 39 D HA 0.211 4.851 4.640 0.000 0.000 0.249 39 D C -0.413 175.917 176.300 0.050 0.000 1.049 39 D CA -0.128 53.893 54.000 0.034 0.000 0.929 39 D CB 0.808 41.622 40.800 0.023 0.000 1.176 39 D HN 0.402 nan 8.370 nan 0.000 0.437 40 K N -0.676 119.755 120.400 0.052 0.000 3.451 40 K HA -0.151 4.169 4.320 0.000 0.000 0.273 40 K C -2.453 174.203 176.600 0.094 0.000 0.944 40 K CA 0.170 56.492 56.287 0.058 0.000 0.734 40 K CB -1.782 30.739 32.500 0.036 0.000 1.437 40 K HN 0.316 nan 8.250 nan 0.000 0.454 41 P HA 0.214 nan 4.420 nan 0.000 0.276 41 P C -0.354 177.108 177.300 0.269 0.000 1.243 41 P CA -0.331 62.948 63.100 0.299 0.000 0.768 41 P CB 1.089 33.000 31.700 0.352 0.000 0.856 42 V N 4.122 124.118 119.914 0.136 0.000 2.686 42 V HA 0.277 4.397 4.120 0.000 0.000 0.306 42 V C 0.111 175.732 176.094 -0.787 0.000 1.065 42 V CA -0.906 61.237 62.300 -0.261 0.000 0.894 42 V CB 2.229 33.967 31.823 -0.143 0.000 1.004 42 V HN 0.413 nan 8.190 nan 0.000 0.424 43 K N 3.929 123.461 120.400 -1.446 0.000 2.379 43 K HA 0.390 4.710 4.320 0.000 0.000 0.284 43 K C 0.284 176.476 176.600 -0.679 0.000 1.044 43 K CA -0.133 55.170 56.287 -1.640 0.000 0.974 43 K CB 0.752 32.468 32.500 -1.306 0.000 0.962 43 K HN 0.650 nan 8.250 nan 0.000 0.474 44 L N 2.605 123.556 121.223 -0.454 0.000 2.262 44 L HA 0.333 4.673 4.340 0.000 0.000 0.197 44 L C 0.478 177.272 176.870 -0.127 0.000 1.073 44 L CA 0.213 54.932 54.840 -0.201 0.000 0.800 44 L CB 0.308 42.313 42.059 -0.089 0.000 0.987 44 L HN 0.780 nan 8.230 nan 0.000 0.470 45 A N -1.176 121.592 122.820 -0.088 0.000 2.601 45 A HA 0.615 4.935 4.320 0.000 0.000 0.291 45 A C -1.189 176.358 177.584 -0.061 0.000 1.075 45 A CA -0.276 51.727 52.037 -0.056 0.000 0.671 45 A CB 1.781 20.831 19.000 0.083 0.000 1.277 45 A HN -0.121 nan 8.150 nan 0.000 0.417 46 S N 0.672 116.226 115.700 -0.243 0.000 2.737 46 S HA 0.631 5.101 4.470 0.000 0.000 0.269 46 S C -1.689 172.650 174.600 -0.435 0.000 1.150 46 S CA -0.485 57.609 58.200 -0.178 0.000 1.077 46 S CB 0.267 63.414 63.200 -0.088 0.000 1.075 46 S HN 0.723 nan 8.310 nan 0.000 0.476 47 H N 3.218 122.359 119.070 0.119 0.000 2.771 47 H HA 0.533 5.089 4.556 0.000 0.000 0.361 47 H C 0.571 175.992 175.328 0.154 0.000 1.108 47 H CA -0.499 55.617 56.048 0.112 0.000 1.201 47 H CB 1.626 31.448 29.762 0.101 0.000 1.681 47 H HN 0.752 nan 8.280 nan 0.000 0.534 48 R N 0.429 121.036 120.500 0.178 0.000 3.750 48 R HA -0.243 4.097 4.340 0.000 0.000 0.495 48 R C 1.267 177.503 176.300 -0.107 0.000 0.241 48 R CA 1.987 58.113 56.100 0.044 0.000 1.551 48 R CB -0.685 29.672 30.300 0.095 0.000 0.956 48 R HN 0.801 nan 8.270 nan 0.000 0.584 49 E N 1.595 121.557 120.200 -0.397 0.000 2.502 49 E HA -0.032 4.318 4.350 0.000 0.000 0.194 49 E C -0.249 176.080 176.600 -0.453 0.000 1.062 49 E CA 0.735 56.858 56.400 -0.462 0.000 0.867 49 E CB 0.071 29.444 29.700 -0.545 0.000 0.888 49 E HN 0.301 nan 8.360 nan 0.000 0.510 50 F N 1.843 121.835 119.950 0.070 0.000 2.313 50 F HA 0.310 4.837 4.527 0.000 0.000 0.369 50 F C 0.209 176.063 175.800 0.089 0.000 1.109 50 F CA -0.557 57.494 58.000 0.085 0.000 1.132 50 F CB 1.432 40.496 39.000 0.107 0.000 1.291 50 F HN -0.329 nan 8.300 nan 0.000 0.496 51 T N 2.009 116.700 114.554 0.229 0.000 2.794 51 T HA 0.527 4.877 4.350 0.000 0.000 0.280 51 T C -0.066 174.792 174.700 0.263 0.000 0.987 51 T CA -0.557 61.670 62.100 0.212 0.000 0.993 51 T CB 1.210 70.186 68.868 0.180 0.000 0.939 51 T HN 0.404 nan 8.240 nan 0.000 0.449 52 T N 3.183 117.894 114.554 0.261 0.000 2.824 52 T HA 0.527 4.877 4.350 0.000 0.000 0.282 52 T C -1.162 173.715 174.700 0.296 0.000 0.993 52 T CA -0.642 61.609 62.100 0.252 0.000 0.967 52 T CB 0.836 69.798 68.868 0.155 0.000 0.960 52 T HN 0.467 nan 8.240 nan 0.000 0.441 53 W N 1.546 122.864 121.300 0.030 0.000 2.864 53 W HA 0.673 5.333 4.660 -0.000 0.000 0.343 53 W C 0.146 176.673 176.519 0.013 0.000 1.109 53 W CA -1.081 56.274 57.345 0.017 0.000 1.192 53 W CB 1.425 30.892 29.460 0.012 0.000 1.426 53 W HN 0.399 nan 8.180 nan 0.000 0.529 54 R N 1.431 122.043 120.500 0.187 0.000 2.664 54 R HA 0.898 5.238 4.340 0.000 0.000 0.286 54 R C -0.659 175.735 176.300 0.156 0.000 0.967 54 R CA -0.397 55.776 56.100 0.122 0.000 0.933 54 R CB 1.613 31.938 30.300 0.041 0.000 1.146 54 R HN 0.644 nan 8.270 nan 0.000 0.468 55 A N 2.099 124.986 122.820 0.110 0.000 2.529 55 A HA 0.482 4.802 4.320 0.000 0.000 0.296 55 A C -1.611 176.006 177.584 0.053 0.000 1.205 55 A CA -0.682 51.413 52.037 0.097 0.000 0.671 55 A CB 1.754 20.818 19.000 0.107 0.000 1.301 55 A HN 0.683 nan 8.150 nan 0.000 0.450 56 E N -0.455 119.771 120.200 0.043 0.000 2.234 56 E HA 0.565 4.915 4.350 0.000 0.000 0.266 56 E C -2.137 174.474 176.600 0.018 0.000 0.877 56 E CA -0.620 55.795 56.400 0.025 0.000 0.758 56 E CB 2.088 31.801 29.700 0.022 0.000 1.170 56 E HN 0.395 nan 8.360 nan 0.000 0.415 57 L N 3.978 125.207 121.223 0.010 0.000 2.372 57 L HA 0.278 4.618 4.340 0.000 0.000 0.274 57 L C -0.996 175.875 176.870 0.001 0.000 0.988 57 L CA -0.104 54.739 54.840 0.005 0.000 0.833 57 L CB 1.377 43.436 42.059 0.001 0.000 1.236 57 L HN 0.544 nan 8.230 nan 0.000 0.410 58 D N 4.402 124.803 120.400 0.002 0.000 2.701 58 D HA -0.212 4.428 4.640 0.000 0.000 0.235 58 D C 1.154 177.455 176.300 0.001 0.000 1.155 58 D CA 1.512 55.513 54.000 0.001 0.000 0.649 58 D CB -0.885 39.914 40.800 -0.002 0.000 1.050 58 D HN 1.143 nan 8.370 nan 0.000 0.425 59 G N -0.865 107.937 108.800 0.003 0.000 2.148 59 G HA2 -0.343 3.617 3.960 0.000 0.000 0.254 59 G HA3 -0.343 3.617 3.960 0.000 0.000 0.254 59 G C 0.209 175.110 174.900 0.002 0.000 0.981 59 G CA 0.695 45.797 45.100 0.003 0.000 0.670 59 G HN 0.444 nan 8.290 nan 0.000 0.528 60 K N 0.351 120.751 120.400 0.001 0.000 2.316 60 K HA 0.487 4.807 4.320 0.000 0.000 0.251 60 K C -2.931 173.669 176.600 -0.001 0.000 0.934 60 K CA -2.030 54.256 56.287 -0.002 0.000 0.802 60 K CB 2.702 35.198 32.500 -0.007 0.000 1.171 60 K HN -0.053 nan 8.250 nan 0.000 0.426 61 P HA 0.170 nan 4.420 nan 0.000 0.276 61 P C -0.824 176.474 177.300 -0.004 0.000 1.230 61 P CA -0.376 62.725 63.100 0.001 0.000 0.776 61 P CB 0.731 32.430 31.700 -0.002 0.000 0.888 62 V N 4.954 124.872 119.914 0.007 0.000 2.709 62 V HA 0.371 4.491 4.120 0.000 0.000 0.308 62 V C -0.171 175.937 176.094 0.023 0.000 1.062 62 V CA -0.695 61.606 62.300 0.002 0.000 0.901 62 V CB 2.261 34.087 31.823 0.005 0.000 1.003 62 V HN 0.391 nan 8.190 nan 0.000 0.425 63 I N 4.477 125.053 120.570 0.011 0.000 2.392 63 I HA 0.476 4.646 4.170 0.000 0.000 0.295 63 I C -0.239 175.915 176.117 0.063 0.000 0.985 63 I CA -0.460 60.868 61.300 0.046 0.000 1.221 63 I CB 1.881 39.898 38.000 0.028 0.000 1.366 63 I HN 0.247 nan 8.210 nan 0.000 0.467 64 V N 5.583 125.564 119.914 0.112 0.000 2.417 64 V HA 0.434 4.554 4.120 0.000 0.000 0.291 64 V C -0.296 175.887 176.094 0.148 0.000 1.024 64 V CA -0.484 61.879 62.300 0.105 0.000 0.861 64 V CB 2.013 33.880 31.823 0.074 0.000 0.985 64 V HN 0.904 nan 8.190 nan 0.000 0.436 65 C N 4.967 124.349 119.300 0.136 0.000 2.642 65 C HA 0.669 5.129 4.460 0.000 0.000 0.344 65 C C 0.441 175.531 174.990 0.168 0.000 1.110 65 C CA -0.427 58.694 59.018 0.172 0.000 1.298 65 C CB 1.009 28.856 27.740 0.178 0.000 1.827 65 C HN 1.056 nan 8.230 nan 0.000 0.467 66 S N 3.424 119.229 115.700 0.175 0.000 2.580 66 S HA 0.384 4.854 4.470 0.000 0.000 0.274 66 S C 0.925 175.650 174.600 0.208 0.000 1.329 66 S CA 0.416 58.697 58.200 0.136 0.000 1.036 66 S CB 1.321 64.564 63.200 0.072 0.000 0.919 66 S HN 1.052 nan 8.310 nan 0.000 0.515 67 T N -1.122 113.509 114.554 0.128 0.000 3.015 67 T HA 0.529 4.879 4.350 0.000 0.000 0.250 67 T C 1.213 175.914 174.700 0.003 0.000 1.057 67 T CA 0.283 62.478 62.100 0.159 0.000 1.066 67 T CB -0.871 68.061 68.868 0.106 0.000 0.959 67 T HN 1.895 nan 8.240 nan 0.000 0.488 68 G N 1.543 110.296 108.800 -0.079 0.000 2.782 68 G HA2 -0.126 3.834 3.960 0.000 0.000 0.228 68 G HA3 -0.126 3.834 3.960 0.000 0.000 0.228 68 G C -0.621 174.241 174.900 -0.063 0.000 1.372 68 G CA -0.495 44.526 45.100 -0.132 0.000 0.862 68 G HN 0.629 nan 8.290 nan 0.000 0.547 69 I N 2.301 122.832 120.570 -0.065 0.000 2.371 69 I HA 0.533 4.703 4.170 0.000 0.000 0.290 69 I C 1.086 177.192 176.117 -0.019 0.000 1.028 69 I CA 1.198 62.477 61.300 -0.035 0.000 1.345 69 I CB 0.632 38.607 38.000 -0.042 0.000 1.407 69 I HN 1.990 nan 8.210 nan 0.000 0.501 70 G N 3.942 112.741 108.800 -0.003 0.000 2.619 70 G HA2 -0.068 3.892 3.960 0.000 0.000 0.686 70 G HA3 -0.068 3.892 3.960 0.000 0.000 0.686 70 G C 0.491 175.394 174.900 0.005 0.000 1.256 70 G CA -0.483 44.618 45.100 0.003 0.000 0.826 70 G HN 0.892 nan 8.290 nan 0.000 0.619 71 G N 0.526 109.328 108.800 0.002 0.000 2.545 71 G HA2 0.038 3.998 3.960 0.000 0.000 0.217 71 G HA3 0.038 3.998 3.960 0.000 0.000 0.217 71 G C 0.189 175.093 174.900 0.007 0.000 1.218 71 G CA 2.286 47.386 45.100 -0.000 0.000 0.787 71 G HN 0.726 nan 8.290 nan 0.000 0.571 72 P HA -0.201 nan 4.420 nan 0.000 0.214 72 P C 2.530 179.857 177.300 0.045 0.000 1.172 72 P CA 2.862 65.965 63.100 0.005 0.000 0.925 72 P CB -0.399 31.300 31.700 -0.002 0.000 0.793 73 S N -2.147 113.595 115.700 0.069 0.000 2.399 73 S HA -0.148 4.322 4.470 0.000 0.000 0.231 73 S C 1.936 176.668 174.600 0.220 0.000 1.022 73 S CA 1.955 60.264 58.200 0.181 0.000 0.983 73 S CB -1.976 61.280 63.200 0.094 0.000 0.803 73 S HN 0.128 nan 8.310 nan 0.000 0.480 74 T N 3.062 117.678 114.554 0.104 0.000 2.684 74 T HA -0.133 4.217 4.350 0.000 0.000 0.267 74 T C 2.342 177.040 174.700 -0.004 0.000 1.036 74 T CA 1.991 64.125 62.100 0.057 0.000 1.148 74 T CB -0.840 68.027 68.868 -0.001 0.000 0.863 74 T HN 0.802 nan 8.240 nan 0.000 0.436 75 S N 1.321 117.020 115.700 -0.002 0.000 2.419 75 S HA -0.078 4.392 4.470 0.000 0.000 0.235 75 S C 2.058 176.659 174.600 0.003 0.000 1.019 75 S CA 0.882 59.085 58.200 0.005 0.000 0.982 75 S CB -0.815 62.484 63.200 0.166 0.000 0.789 75 S HN 0.522 nan 8.310 nan 0.000 0.490 76 I N 2.076 122.633 120.570 -0.022 0.000 2.162 76 I HA -0.087 4.083 4.170 0.000 0.000 0.238 76 I C 3.187 179.186 176.117 -0.196 0.000 1.076 76 I CA 1.127 62.342 61.300 -0.141 0.000 1.353 76 I CB -0.992 36.837 38.000 -0.285 0.000 1.063 76 I HN 0.440 nan 8.210 nan 0.000 0.408 77 A N 0.681 123.392 122.820 -0.182 0.000 1.917 77 A HA -0.171 4.149 4.320 0.000 0.000 0.219 77 A C 2.421 179.974 177.584 -0.052 0.000 1.182 77 A CA 2.009 53.953 52.037 -0.156 0.000 0.633 77 A CB -1.016 18.030 19.000 0.077 0.000 0.819 77 A HN 0.275 nan 8.150 nan 0.000 0.448 78 V N -0.036 119.808 119.914 -0.118 0.000 2.307 78 V HA -0.218 3.902 4.120 0.000 0.000 0.245 78 V C 2.599 178.602 176.094 -0.153 0.000 1.045 78 V CA 2.338 64.455 62.300 -0.304 0.000 1.024 78 V CB -0.755 30.684 31.823 -0.640 0.000 0.651 78 V HN 0.742 nan 8.190 nan 0.000 0.449 79 E N 1.137 121.279 120.200 -0.098 0.000 2.049 79 E HA -0.264 4.086 4.350 0.000 0.000 0.198 79 E C 2.084 178.708 176.600 0.040 0.000 1.007 79 E CA 2.180 58.577 56.400 -0.004 0.000 0.809 79 E CB -0.351 29.375 29.700 0.043 0.000 0.749 79 E HN 0.685 nan 8.360 nan 0.000 0.450 80 E N -0.140 120.071 120.200 0.018 0.000 2.106 80 E HA -0.116 4.234 4.350 0.000 0.000 0.192 80 E C 2.340 178.981 176.600 0.069 0.000 0.984 80 E CA 0.978 57.398 56.400 0.034 0.000 0.806 80 E CB -0.166 29.529 29.700 -0.008 0.000 0.750 80 E HN 0.311 nan 8.360 nan 0.000 0.458 81 L N 0.660 121.952 121.223 0.115 0.000 2.141 81 L HA -0.155 4.185 4.340 0.000 0.000 0.209 81 L C 2.549 179.542 176.870 0.204 0.000 1.094 81 L CA 0.817 55.764 54.840 0.179 0.000 0.763 81 L CB -0.384 41.864 42.059 0.315 0.000 0.908 81 L HN 0.139 nan 8.230 nan 0.000 0.437 82 A N -0.470 122.513 122.820 0.272 0.000 1.898 82 A HA -0.230 4.090 4.320 0.000 0.000 0.216 82 A C 2.209 179.863 177.584 0.116 0.000 1.181 82 A CA 1.329 53.504 52.037 0.229 0.000 0.620 82 A CB -0.423 18.703 19.000 0.209 0.000 0.819 82 A HN 0.449 nan 8.150 nan 0.000 0.442 83 Q N -1.047 118.807 119.800 0.091 0.000 2.135 83 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 83 Q C 1.414 177.445 176.000 0.051 0.000 0.981 83 Q CA 1.079 56.920 55.803 0.063 0.000 0.856 83 Q CB -0.249 28.523 28.738 0.056 0.000 0.902 83 Q HN 0.460 nan 8.270 nan 0.000 0.425 84 L N -1.220 120.035 121.223 0.053 0.000 2.599 84 L HA 0.091 4.431 4.340 0.000 0.000 0.230 84 L C 1.342 178.226 176.870 0.024 0.000 1.141 84 L CA 1.567 56.428 54.840 0.035 0.000 0.877 84 L CB -0.077 42.002 42.059 0.034 0.000 1.009 84 L HN 0.411 nan 8.230 nan 0.000 0.447 85 G N -1.553 107.264 108.800 0.029 0.000 2.205 85 G HA2 -0.173 3.787 3.960 0.000 0.000 0.180 85 G HA3 -0.173 3.787 3.960 0.000 0.000 0.180 85 G C 0.386 175.273 174.900 -0.023 0.000 1.004 85 G CA -0.435 44.671 45.100 0.010 0.000 0.670 85 G HN 0.076 nan 8.290 nan 0.000 0.496 86 I N 0.939 121.483 120.570 -0.044 0.000 2.648 86 I HA 0.286 4.456 4.170 0.000 0.000 0.284 86 I C 1.335 177.333 176.117 -0.198 0.000 1.153 86 I CA 0.296 61.473 61.300 -0.205 0.000 1.426 86 I CB 1.021 38.796 38.000 -0.375 0.000 1.381 86 I HN 0.059 nan 8.210 nan 0.000 0.571 87 R N 2.844 123.193 120.500 -0.251 0.000 2.435 87 R HA 0.186 4.526 4.340 0.000 0.000 0.221 87 R C -0.124 176.100 176.300 -0.128 0.000 0.885 87 R CA 0.323 56.364 56.100 -0.099 0.000 1.018 87 R CB 0.405 30.683 30.300 -0.037 0.000 1.259 87 R HN 0.543 nan 8.270 nan 0.000 0.597 88 T N 1.237 115.591 114.554 -0.333 0.000 2.812 88 T HA 0.585 4.935 4.350 0.000 0.000 0.282 88 T C -0.862 173.579 174.700 -0.432 0.000 0.990 88 T CA -0.301 61.675 62.100 -0.207 0.000 0.960 88 T CB 1.265 70.065 68.868 -0.114 0.000 0.948 88 T HN -0.164 nan 8.240 nan 0.000 0.438 89 F N 2.611 122.558 119.950 -0.005 0.000 2.477 89 F HA 0.538 5.065 4.527 -0.000 0.000 0.335 89 F C -0.144 175.652 175.800 -0.007 0.000 1.130 89 F CA -1.079 56.918 58.000 -0.005 0.000 0.948 89 F CB 1.295 40.287 39.000 -0.013 0.000 1.154 89 F HN 0.190 nan 8.300 nan 0.000 0.439 90 L N 4.460 125.760 121.223 0.129 0.000 2.298 90 L HA 0.515 4.855 4.340 0.000 0.000 0.284 90 L C -0.030 176.888 176.870 0.080 0.000 1.013 90 L CA -0.638 54.248 54.840 0.077 0.000 0.824 90 L CB 1.689 43.765 42.059 0.029 0.000 1.221 90 L HN 0.613 nan 8.230 nan 0.000 0.418 91 R N 4.028 124.567 120.500 0.066 0.000 2.297 91 R HA 0.481 4.821 4.340 0.000 0.000 0.308 91 R C -0.976 175.341 176.300 0.028 0.000 1.029 91 R CA -0.502 55.628 56.100 0.050 0.000 0.929 91 R CB 1.404 31.727 30.300 0.037 0.000 1.046 91 R HN 0.466 nan 8.270 nan 0.000 0.461 92 I N 4.032 124.617 120.570 0.024 0.000 2.418 92 I HA 0.521 4.691 4.170 0.000 0.000 0.287 92 I C -0.636 175.488 176.117 0.012 0.000 1.008 92 I CA -0.025 61.282 61.300 0.013 0.000 1.104 92 I CB 1.344 39.348 38.000 0.008 0.000 1.264 92 I HN 0.845 nan 8.210 nan 0.000 0.438 93 G N 4.703 113.508 108.800 0.009 0.000 2.949 93 G HA2 0.711 4.671 3.960 0.000 0.000 0.285 93 G HA3 0.711 4.671 3.960 0.000 0.000 0.285 93 G C -1.018 173.889 174.900 0.012 0.000 1.395 93 G CA -0.393 44.714 45.100 0.011 0.000 0.901 93 G HN 0.591 nan 8.290 nan 0.000 0.519 94 T N -2.882 111.683 114.554 0.018 0.000 2.912 94 T HA 0.759 5.109 4.350 0.000 0.000 0.288 94 T C -0.458 174.261 174.700 0.033 0.000 1.030 94 T CA -0.655 61.460 62.100 0.025 0.000 1.020 94 T CB 2.100 70.984 68.868 0.027 0.000 1.056 94 T HN 0.924 nan 8.240 nan 0.000 0.480 95 T N -0.201 114.372 114.554 0.031 0.000 2.853 95 T HA 0.671 5.021 4.350 0.000 0.000 0.311 95 T C -0.645 174.069 174.700 0.025 0.000 1.307 95 T CA -0.386 61.732 62.100 0.029 0.000 1.019 95 T CB 1.383 70.257 68.868 0.011 0.000 1.264 95 T HN 1.189 nan 8.240 nan 0.000 0.497 96 G N 1.426 110.241 108.800 0.024 0.000 2.370 96 G HA2 0.656 4.616 3.960 0.000 0.000 0.317 96 G HA3 0.656 4.616 3.960 0.000 0.000 0.317 96 G C -0.032 174.868 174.900 0.000 0.000 1.162 96 G CA -0.201 44.908 45.100 0.015 0.000 0.922 96 G HN 0.983 nan 8.290 nan 0.000 0.454 97 A N 2.013 124.814 122.820 -0.032 0.000 2.371 97 A HA 0.542 4.862 4.320 0.000 0.000 0.257 97 A C 1.093 178.634 177.584 -0.071 0.000 1.089 97 A CA -0.369 51.617 52.037 -0.085 0.000 0.794 97 A CB 0.273 19.197 19.000 -0.125 0.000 1.029 97 A HN 1.270 nan 8.150 nan 0.000 0.488 98 I N -2.162 118.343 120.570 -0.108 0.000 4.154 98 I HA 0.236 4.406 4.170 0.000 0.000 0.334 98 I C -0.032 176.037 176.117 -0.079 0.000 1.371 98 I CA -0.292 60.968 61.300 -0.065 0.000 1.110 98 I CB 0.197 38.152 38.000 -0.075 0.000 1.085 98 I HN 0.323 nan 8.210 nan 0.000 0.398 99 Q N 2.918 122.621 119.800 -0.162 0.000 2.241 99 Q HA 0.367 4.707 4.340 0.000 0.000 0.254 99 Q C -1.800 174.070 176.000 -0.218 0.000 0.917 99 Q CA -2.143 53.545 55.803 -0.192 0.000 0.919 99 Q CB 1.737 30.247 28.738 -0.380 0.000 1.237 99 Q HN 0.052 nan 8.270 nan 0.000 0.434 100 P HA -0.140 nan 4.420 nan 0.000 0.223 100 P C 0.742 178.024 177.300 -0.031 0.000 1.151 100 P CA 1.356 64.437 63.100 -0.032 0.000 0.787 100 P CB 0.161 31.881 31.700 0.033 0.000 0.788 101 H N -1.258 117.781 119.070 -0.052 0.000 2.551 101 H HA 0.220 4.776 4.556 0.000 0.000 0.266 101 H C 0.710 175.994 175.328 -0.074 0.000 0.964 101 H CA -0.280 55.744 56.048 -0.040 0.000 1.180 101 H CB -0.518 29.229 29.762 -0.026 0.000 1.408 101 H HN 0.114 nan 8.280 nan 0.000 0.563 102 I N 3.294 123.530 120.570 -0.558 0.000 2.371 102 I HA 0.040 4.210 4.170 0.000 0.000 0.290 102 I C -0.166 175.870 176.117 -0.135 0.000 1.028 102 I CA -0.270 60.774 61.300 -0.427 0.000 1.345 102 I CB 0.682 38.318 38.000 -0.606 0.000 1.407 102 I HN 0.119 nan 8.210 nan 0.000 0.501 103 N N 5.047 123.749 118.700 0.003 0.000 2.430 103 N HA 0.321 5.061 4.740 0.000 0.000 0.298 103 N C -0.598 174.931 175.510 0.030 0.000 1.130 103 N CA -0.598 52.467 53.050 0.024 0.000 0.894 103 N CB 2.135 40.657 38.487 0.057 0.000 1.209 103 N HN 0.160 nan 8.380 nan 0.000 0.503 104 V N 0.872 120.801 119.914 0.025 0.000 2.557 104 V HA 0.237 4.357 4.120 0.000 0.000 0.301 104 V C 1.558 177.681 176.094 0.049 0.000 1.026 104 V CA 1.191 63.509 62.300 0.031 0.000 1.137 104 V CB -0.046 31.793 31.823 0.027 0.000 0.917 104 V HN 1.070 nan 8.190 nan 0.000 0.484 105 G N 3.569 112.404 108.800 0.058 0.000 2.259 105 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 105 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 105 G C -0.064 174.887 174.900 0.085 0.000 1.001 105 G CA -0.048 45.106 45.100 0.090 0.000 0.627 105 G HN 0.666 nan 8.290 nan 0.000 0.501 106 D N 0.524 120.965 120.400 0.067 0.000 2.382 106 D HA 0.472 5.112 4.640 0.000 0.000 0.240 106 D C 0.511 176.823 176.300 0.020 0.000 1.146 106 D CA 0.130 54.166 54.000 0.060 0.000 0.897 106 D CB 1.736 42.645 40.800 0.180 0.000 1.197 106 D HN 0.225 nan 8.370 nan 0.000 0.432 107 V N 2.487 122.377 119.914 -0.041 0.000 2.435 107 V HA 0.312 4.432 4.120 0.000 0.000 0.290 107 V C 0.094 176.186 176.094 -0.004 0.000 1.030 107 V CA -0.741 61.520 62.300 -0.064 0.000 0.881 107 V CB 1.222 32.944 31.823 -0.168 0.000 0.983 107 V HN 0.273 nan 8.190 nan 0.000 0.445 108 L N 5.468 126.696 121.223 0.009 0.000 2.287 108 L HA 0.592 4.932 4.340 0.000 0.000 0.287 108 L C -0.586 176.283 176.870 -0.002 0.000 1.022 108 L CA -0.731 54.124 54.840 0.027 0.000 0.814 108 L CB 1.744 43.815 42.059 0.020 0.000 1.217 108 L HN 0.325 nan 8.230 nan 0.000 0.420 109 V N 2.145 122.059 119.914 -0.001 0.000 2.394 109 V HA 0.303 4.423 4.120 0.000 0.000 0.282 109 V C 0.362 176.452 176.094 -0.007 0.000 1.031 109 V CA -0.317 61.975 62.300 -0.014 0.000 0.881 109 V CB 1.687 33.493 31.823 -0.027 0.000 0.982 109 V HN 0.735 nan 8.190 nan 0.000 0.451 110 T N 3.531 118.078 114.554 -0.011 0.000 2.767 110 T HA 0.257 4.607 4.350 0.000 0.000 0.288 110 T C 1.247 175.943 174.700 -0.006 0.000 0.963 110 T CA 0.029 62.122 62.100 -0.013 0.000 1.019 110 T CB 1.382 70.238 68.868 -0.019 0.000 0.923 110 T HN 0.938 nan 8.240 nan 0.000 0.468 111 T N 0.725 115.278 114.554 -0.001 0.000 2.939 111 T HA 0.506 4.856 4.350 0.000 0.000 0.254 111 T C 0.770 175.476 174.700 0.011 0.000 1.041 111 T CA 0.235 62.343 62.100 0.013 0.000 1.142 111 T CB 0.172 69.053 68.868 0.022 0.000 0.874 111 T HN 0.752 nan 8.240 nan 0.000 0.452 112 A N 0.052 122.869 122.820 -0.005 0.000 2.599 112 A HA 0.712 5.032 4.320 0.000 0.000 0.290 112 A C -1.096 176.469 177.584 -0.033 0.000 1.101 112 A CA -0.828 51.204 52.037 -0.009 0.000 0.674 112 A CB 1.354 20.349 19.000 -0.008 0.000 1.277 112 A HN 0.195 nan 8.150 nan 0.000 0.419 113 S N -0.446 115.233 115.700 -0.035 0.000 2.536 113 S HA 0.576 5.046 4.470 0.000 0.000 0.298 113 S C -0.489 174.056 174.600 -0.091 0.000 1.083 113 S CA -0.516 57.642 58.200 -0.070 0.000 0.995 113 S CB 1.703 64.872 63.200 -0.053 0.000 1.058 113 S HN 0.860 nan 8.310 nan 0.000 0.488 114 V N 3.399 123.204 119.914 -0.181 0.000 2.446 114 V HA 0.149 4.269 4.120 0.000 0.000 0.276 114 V C 0.596 176.608 176.094 -0.137 0.000 1.030 114 V CA 0.073 62.230 62.300 -0.239 0.000 1.033 114 V CB -0.232 31.238 31.823 -0.587 0.000 0.993 114 V HN 0.680 nan 8.190 nan 0.000 0.477 115 R N 5.609 126.085 120.500 -0.040 0.000 2.612 115 R HA 0.286 4.626 4.340 0.000 0.000 0.273 115 R C -0.019 176.327 176.300 0.075 0.000 1.376 115 R CA -0.065 56.051 56.100 0.027 0.000 1.171 115 R CB 0.001 30.341 30.300 0.067 0.000 1.151 115 R HN 0.666 nan 8.270 nan 0.000 0.560 116 L N 2.865 124.137 121.223 0.082 0.000 2.978 116 L HA 0.179 4.519 4.340 0.000 0.000 0.239 116 L C 0.066 177.030 176.870 0.156 0.000 1.293 116 L CA -0.324 54.633 54.840 0.196 0.000 1.085 116 L CB -0.695 41.530 42.059 0.277 0.000 1.432 116 L HN 0.542 nan 8.230 nan 0.000 0.512 117 D N -1.528 118.938 120.400 0.110 0.000 2.585 117 D HA 0.326 4.966 4.640 0.000 0.000 0.254 117 D C 0.645 176.993 176.300 0.080 0.000 1.067 117 D CA -0.380 53.667 54.000 0.078 0.000 1.090 117 D CB 1.931 42.760 40.800 0.048 0.000 1.408 117 D HN -0.058 nan 8.370 nan 0.000 0.554 118 G N -0.796 108.032 108.800 0.046 0.000 2.641 118 G HA2 0.200 4.160 3.960 0.000 0.000 0.207 118 G HA3 0.200 4.160 3.960 0.000 0.000 0.207 118 G C 1.347 176.235 174.900 -0.021 0.000 1.137 118 G CA 0.691 45.815 45.100 0.039 0.000 0.824 118 G HN 0.615 nan 8.290 nan 0.000 0.547 119 A N 1.846 124.608 122.820 -0.096 0.000 1.908 119 A HA -0.081 4.239 4.320 0.000 0.000 0.218 119 A C 2.723 180.398 177.584 0.152 0.000 1.181 119 A CA 2.711 54.661 52.037 -0.146 0.000 0.627 119 A CB -0.901 18.084 19.000 -0.025 0.000 0.818 119 A HN 0.825 nan 8.150 nan 0.000 0.445 120 S N 0.394 116.196 115.700 0.170 0.000 2.387 120 S HA -0.201 4.269 4.470 0.000 0.000 0.230 120 S C 1.829 176.581 174.600 0.253 0.000 1.035 120 S CA 1.698 60.034 58.200 0.226 0.000 1.014 120 S CB -0.934 62.342 63.200 0.126 0.000 0.836 120 S HN 0.486 nan 8.310 nan 0.000 0.466 121 L N 0.806 122.156 121.223 0.212 0.000 2.191 121 L HA -0.099 4.241 4.340 0.000 0.000 0.212 121 L C 2.594 179.567 176.870 0.173 0.000 1.103 121 L CA 1.559 56.514 54.840 0.193 0.000 0.769 121 L CB -0.893 41.278 42.059 0.186 0.000 0.908 121 L HN 0.527 nan 8.230 nan 0.000 0.438 122 H N -1.652 117.375 119.070 -0.072 0.000 2.559 122 H HA -0.036 4.520 4.556 0.000 0.000 0.273 122 H C 1.515 176.542 175.328 -0.501 0.000 1.000 122 H CA 0.684 56.553 56.048 -0.299 0.000 1.195 122 H CB 0.304 29.814 29.762 -0.419 0.000 1.368 122 H HN 0.346 nan 8.280 nan 0.000 0.592 123 F N -0.182 119.795 119.950 0.046 0.000 2.637 123 F HA 0.414 4.941 4.527 -0.000 0.000 0.284 123 F C 0.947 176.666 175.800 -0.135 0.000 1.105 123 F CA 0.109 58.076 58.000 -0.055 0.000 1.356 123 F CB 0.934 39.884 39.000 -0.084 0.000 1.096 123 F HN -0.033 nan 8.300 nan 0.000 0.616 124 A N 0.138 122.989 122.820 0.050 0.000 2.589 124 A HA 0.597 4.917 4.320 0.000 0.000 0.296 124 A C -2.785 174.827 177.584 0.046 0.000 1.062 124 A CA -1.404 50.596 52.037 -0.062 0.000 0.686 124 A CB 0.567 19.351 19.000 -0.360 0.000 1.282 124 A HN -0.185 nan 8.150 nan 0.000 0.404 125 P HA 0.103 nan 4.420 nan 0.000 0.270 125 P C 0.883 178.266 177.300 0.138 0.000 1.223 125 P CA -0.261 62.894 63.100 0.091 0.000 0.785 125 P CB 0.664 32.414 31.700 0.083 0.000 0.923 126 L N 1.738 123.030 121.223 0.115 0.000 2.129 126 L HA -0.206 4.134 4.340 0.000 0.000 0.212 126 L C 2.249 179.198 176.870 0.132 0.000 1.087 126 L CA 1.875 56.788 54.840 0.121 0.000 0.757 126 L CB -1.207 40.911 42.059 0.098 0.000 0.896 126 L HN 0.456 nan 8.230 nan 0.000 0.434 127 E N -1.086 119.189 120.200 0.125 0.000 2.409 127 E HA -0.242 4.109 4.350 0.000 0.000 0.198 127 E C 0.747 177.421 176.600 0.123 0.000 1.024 127 E CA 0.097 56.560 56.400 0.104 0.000 0.861 127 E CB -0.734 29.015 29.700 0.082 0.000 0.788 127 E HN 0.439 nan 8.360 nan 0.000 0.521 128 F N 4.135 124.108 119.950 0.038 0.000 2.456 128 F HA 0.208 4.735 4.527 0.000 0.000 0.358 128 F C -1.982 173.837 175.800 0.031 0.000 1.095 128 F CA -2.627 55.395 58.000 0.036 0.000 1.216 128 F CB 0.765 39.792 39.000 0.044 0.000 1.125 128 F HN -0.174 nan 8.300 nan 0.000 0.549 129 P HA 0.109 nan 4.420 nan 0.000 0.276 129 P C -1.016 176.329 177.300 0.075 0.000 1.253 129 P CA -0.278 62.756 63.100 -0.109 0.000 0.766 129 P CB 1.113 32.673 31.700 -0.233 0.000 0.845 130 A N 4.278 127.165 122.820 0.113 0.000 3.052 130 A HA 0.196 4.516 4.320 0.000 0.000 0.266 130 A C 0.425 178.047 177.584 0.062 0.000 1.855 130 A CA -0.220 51.886 52.037 0.115 0.000 1.473 130 A CB -1.100 17.940 19.000 0.066 0.000 1.038 130 A HN 0.491 nan 8.150 nan 0.000 0.619 131 V N 1.781 121.737 119.914 0.070 0.000 2.472 131 V HA 0.693 4.813 4.120 0.000 0.000 0.290 131 V C 0.613 176.742 176.094 0.058 0.000 1.037 131 V CA -0.270 62.053 62.300 0.039 0.000 0.908 131 V CB 1.184 33.010 31.823 0.006 0.000 0.985 131 V HN 0.910 nan 8.190 nan 0.000 0.454 132 A N 4.435 127.282 122.820 0.046 0.000 2.386 132 A HA 0.353 4.673 4.320 0.000 0.000 0.248 132 A C 0.159 177.787 177.584 0.075 0.000 1.082 132 A CA 0.049 52.115 52.037 0.050 0.000 0.789 132 A CB 0.068 19.086 19.000 0.030 0.000 1.025 132 A HN 1.096 nan 8.150 nan 0.000 0.490 133 D N 0.207 120.653 120.400 0.076 0.000 2.424 133 D HA 0.117 4.757 4.640 0.000 0.000 0.244 133 D C 0.655 177.024 176.300 0.115 0.000 1.134 133 D CA -0.096 53.966 54.000 0.103 0.000 0.881 133 D CB 0.177 41.031 40.800 0.089 0.000 1.191 133 D HN 0.408 nan 8.370 nan 0.000 0.445 134 F N 2.727 122.686 119.950 0.016 0.000 2.134 134 F HA -0.091 4.436 4.527 0.000 0.000 0.299 134 F C 1.896 177.701 175.800 0.009 0.000 1.097 134 F CA 1.371 59.377 58.000 0.009 0.000 1.264 134 F CB 0.092 39.095 39.000 0.006 0.000 1.001 134 F HN 0.542 nan 8.300 nan 0.000 0.479 135 E N -0.483 119.726 120.200 0.016 0.000 2.077 135 E HA -0.247 4.103 4.350 0.000 0.000 0.193 135 E C 2.324 178.846 176.600 -0.130 0.000 0.989 135 E CA 1.667 58.017 56.400 -0.083 0.000 0.800 135 E CB -0.431 29.286 29.700 0.029 0.000 0.746 135 E HN 0.458 nan 8.360 nan 0.000 0.452 136 C N 0.182 119.443 119.300 -0.066 0.000 2.453 136 C HA -0.103 4.357 4.460 0.000 0.000 0.277 136 C C 2.837 177.770 174.990 -0.094 0.000 1.262 136 C CA 1.108 60.093 59.018 -0.055 0.000 1.718 136 C CB -0.951 26.785 27.740 -0.006 0.000 2.031 136 C HN 0.515 nan 8.230 nan 0.000 0.480 137 T N 0.523 115.003 114.554 -0.123 0.000 2.708 137 T HA -0.172 4.178 4.350 0.000 0.000 0.266 137 T C 1.817 176.395 174.700 -0.203 0.000 1.037 137 T CA 2.179 64.197 62.100 -0.138 0.000 1.146 137 T CB -0.562 68.234 68.868 -0.119 0.000 0.865 137 T HN 0.577 nan 8.240 nan 0.000 0.435 138 T N 1.931 116.273 114.554 -0.353 0.000 2.720 138 T HA -0.083 4.267 4.350 0.000 0.000 0.268 138 T C 2.367 176.954 174.700 -0.188 0.000 1.037 138 T CA 1.265 63.159 62.100 -0.344 0.000 1.144 138 T CB -0.573 67.979 68.868 -0.528 0.000 0.864 138 T HN 0.449 nan 8.240 nan 0.000 0.444 139 A N 0.946 123.675 122.820 -0.152 0.000 1.902 139 A HA -0.010 4.310 4.320 0.000 0.000 0.217 139 A C 2.305 179.842 177.584 -0.077 0.000 1.181 139 A CA 1.295 53.276 52.037 -0.094 0.000 0.623 139 A CB -0.825 18.133 19.000 -0.071 0.000 0.818 139 A HN 0.472 nan 8.150 nan 0.000 0.443 140 L N -0.786 120.389 121.223 -0.079 0.000 2.005 140 L HA -0.149 4.191 4.340 0.000 0.000 0.207 140 L C 2.566 179.395 176.870 -0.069 0.000 1.072 140 L CA 1.114 55.916 54.840 -0.063 0.000 0.744 140 L CB -0.580 41.446 42.059 -0.055 0.000 0.895 140 L HN 0.236 nan 8.230 nan 0.000 0.433 141 V N -0.143 119.722 119.914 -0.081 0.000 2.287 141 V HA -0.329 3.791 4.120 0.000 0.000 0.248 141 V C 2.411 178.464 176.094 -0.069 0.000 1.053 141 V CA 2.007 64.261 62.300 -0.076 0.000 1.027 141 V CB -0.429 31.345 31.823 -0.083 0.000 0.646 141 V HN 0.446 nan 8.190 nan 0.000 0.447 142 E N -0.304 119.854 120.200 -0.071 0.000 2.047 142 E HA -0.139 4.211 4.350 0.000 0.000 0.191 142 E C 2.346 178.918 176.600 -0.046 0.000 0.987 142 E CA 1.167 57.533 56.400 -0.056 0.000 0.799 142 E CB -0.375 29.292 29.700 -0.056 0.000 0.752 142 E HN 0.581 nan 8.360 nan 0.000 0.449 143 A N 1.392 124.184 122.820 -0.047 0.000 1.892 143 A HA -0.239 4.081 4.320 0.000 0.000 0.218 143 A C 2.380 179.940 177.584 -0.040 0.000 1.188 143 A CA 2.044 54.059 52.037 -0.037 0.000 0.631 143 A CB -0.848 18.131 19.000 -0.035 0.000 0.822 143 A HN 0.330 nan 8.150 nan 0.000 0.447 144 A N -0.845 121.942 122.820 -0.055 0.000 1.972 144 A HA -0.140 4.180 4.320 0.000 0.000 0.219 144 A C 2.107 179.653 177.584 -0.064 0.000 1.169 144 A CA 1.996 53.989 52.037 -0.074 0.000 0.635 144 A CB -0.389 18.554 19.000 -0.095 0.000 0.810 144 A HN 0.557 nan 8.150 nan 0.000 0.446 145 K N 0.189 120.557 120.400 -0.053 0.000 2.057 145 K HA -0.122 4.198 4.320 0.000 0.000 0.206 145 K C 2.321 178.905 176.600 -0.026 0.000 1.050 145 K CA 1.561 57.822 56.287 -0.042 0.000 0.935 145 K CB -0.148 32.329 32.500 -0.038 0.000 0.715 145 K HN 0.612 nan 8.250 nan 0.000 0.439 146 S N 0.605 116.291 115.700 -0.022 0.000 2.453 146 S HA -0.108 4.362 4.470 0.000 0.000 0.231 146 S C 1.771 176.371 174.600 -0.000 0.000 1.005 146 S CA 0.878 59.071 58.200 -0.012 0.000 0.949 146 S CB -0.446 62.746 63.200 -0.012 0.000 0.774 146 S HN 0.475 nan 8.310 nan 0.000 0.510 147 I N -1.826 118.746 120.570 0.005 0.000 3.883 147 I HA 0.577 4.747 4.170 0.000 0.000 0.326 147 I C 1.398 177.548 176.117 0.055 0.000 1.283 147 I CA 0.424 61.744 61.300 0.033 0.000 1.161 147 I CB -0.165 37.867 38.000 0.053 0.000 1.012 147 I HN 0.318 nan 8.210 nan 0.000 0.421 148 G N 1.135 109.948 108.800 0.022 0.000 2.179 148 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 148 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 148 G C 0.574 175.487 174.900 0.022 0.000 0.977 148 G CA 0.014 45.128 45.100 0.023 0.000 0.641 148 G HN 1.030 nan 8.290 nan 0.000 0.533 149 A N 0.557 123.368 122.820 -0.016 0.000 2.531 149 A HA 0.565 4.885 4.320 0.000 0.000 0.236 149 A C 1.065 178.576 177.584 -0.123 0.000 1.062 149 A CA 1.428 53.385 52.037 -0.133 0.000 0.760 149 A CB 0.204 18.937 19.000 -0.445 0.000 0.995 149 A HN 1.861 nan 8.150 nan 0.000 0.501 150 T N 1.777 116.269 114.554 -0.103 0.000 2.738 150 T HA 0.477 4.827 4.350 0.000 0.000 0.293 150 T C 0.080 174.638 174.700 -0.236 0.000 0.913 150 T CA 0.081 62.099 62.100 -0.137 0.000 1.103 150 T CB -0.411 68.413 68.868 -0.074 0.000 0.880 150 T HN 0.581 nan 8.240 nan 0.000 0.526 151 T N 5.281 119.647 114.554 -0.314 0.000 2.887 151 T HA 0.464 4.814 4.350 0.000 0.000 0.288 151 T C -0.912 173.519 174.700 -0.448 0.000 1.021 151 T CA -0.755 61.168 62.100 -0.295 0.000 1.000 151 T CB 0.988 69.754 68.868 -0.170 0.000 1.034 151 T HN 0.711 nan 8.240 nan 0.000 0.467 152 H N 0.799 119.858 119.070 -0.018 0.000 2.589 152 H HA 0.550 5.106 4.556 0.000 0.000 0.351 152 H C -1.013 174.310 175.328 -0.009 0.000 1.074 152 H CA -0.509 55.541 56.048 0.004 0.000 1.203 152 H CB 1.816 31.587 29.762 0.016 0.000 1.558 152 H HN 0.255 nan 8.280 nan 0.000 0.522 153 V N 2.183 122.160 119.914 0.106 0.000 2.459 153 V HA 0.735 4.855 4.120 0.000 0.000 0.295 153 V C 0.574 176.701 176.094 0.054 0.000 1.029 153 V CA -0.178 62.153 62.300 0.052 0.000 0.874 153 V CB 1.453 33.288 31.823 0.021 0.000 0.985 153 V HN 1.092 nan 8.190 nan 0.000 0.438 154 G N 2.955 111.773 108.800 0.030 0.000 2.336 154 G HA2 0.387 4.347 3.960 0.000 0.000 0.286 154 G HA3 0.387 4.347 3.960 0.000 0.000 0.286 154 G C -1.447 173.448 174.900 -0.009 0.000 1.269 154 G CA -0.474 44.636 45.100 0.017 0.000 0.873 154 G HN 0.507 nan 8.290 nan 0.000 0.494 155 V N 0.635 120.535 119.914 -0.024 0.000 2.607 155 V HA 0.623 4.743 4.120 0.000 0.000 0.289 155 V C 0.383 176.418 176.094 -0.098 0.000 1.053 155 V CA 0.016 62.283 62.300 -0.056 0.000 0.996 155 V CB 1.374 33.163 31.823 -0.056 0.000 0.995 155 V HN 0.772 nan 8.190 nan 0.000 0.476 156 T N 3.473 117.955 114.554 -0.121 0.000 2.829 156 T HA 0.631 4.981 4.350 0.000 0.000 0.280 156 T C -0.089 174.469 174.700 -0.237 0.000 0.999 156 T CA -0.271 61.733 62.100 -0.160 0.000 0.983 156 T CB 1.596 70.404 68.868 -0.100 0.000 0.968 156 T HN 0.912 nan 8.240 nan 0.000 0.446 157 A N 2.384 124.994 122.820 -0.350 0.000 2.302 157 A HA 0.600 4.920 4.320 0.000 0.000 0.295 157 A C 0.379 177.880 177.584 -0.138 0.000 1.235 157 A CA -0.387 51.393 52.037 -0.429 0.000 0.876 157 A CB 0.279 18.804 19.000 -0.791 0.000 1.133 157 A HN 0.622 nan 8.150 nan 0.000 0.533 158 S N 2.042 117.687 115.700 -0.093 0.000 2.498 158 S HA 0.536 5.006 4.470 0.000 0.000 0.324 158 S C -0.089 174.527 174.600 0.025 0.000 1.071 158 S CA -0.316 57.877 58.200 -0.011 0.000 1.113 158 S CB 0.413 63.599 63.200 -0.024 0.000 0.976 158 S HN 1.040 nan 8.310 nan 0.000 0.462 159 S N 3.357 119.079 115.700 0.038 0.000 2.501 159 S HA 0.380 4.850 4.470 0.000 0.000 0.301 159 S C 0.393 174.984 174.600 -0.015 0.000 1.096 159 S CA -0.611 57.595 58.200 0.010 0.000 1.063 159 S CB 1.299 64.451 63.200 -0.081 0.000 1.042 159 S HN 0.675 nan 8.310 nan 0.000 0.494 160 D N 2.014 122.413 120.400 -0.002 0.000 2.348 160 D HA 0.095 4.735 4.640 0.000 0.000 0.216 160 D C 0.788 177.078 176.300 -0.017 0.000 0.970 160 D CA 0.960 54.961 54.000 0.002 0.000 0.889 160 D CB 0.135 40.952 40.800 0.029 0.000 0.912 160 D HN 0.740 nan 8.370 nan 0.000 0.524 161 T N -3.807 110.704 114.554 -0.071 0.000 2.916 161 T HA 0.299 4.649 4.350 0.000 0.000 0.292 161 T C 0.513 175.163 174.700 -0.084 0.000 1.055 161 T CA -0.890 61.182 62.100 -0.047 0.000 1.009 161 T CB 1.294 70.120 68.868 -0.070 0.000 1.118 161 T HN -0.114 nan 8.240 nan 0.000 0.497 162 F N -0.144 119.690 119.950 -0.194 0.000 2.473 162 F HA 0.215 4.742 4.527 0.000 0.000 0.294 162 F C 0.926 176.412 175.800 -0.523 0.000 1.103 162 F CA 0.631 58.403 58.000 -0.380 0.000 1.442 162 F CB -0.025 38.694 39.000 -0.467 0.000 1.097 162 F HN 0.661 nan 8.300 nan 0.000 0.547 163 Y N 0.636 120.899 120.300 -0.062 0.000 2.344 163 Y HA 0.174 4.724 4.550 0.000 0.000 0.261 163 Y C -0.474 175.252 175.900 -0.290 0.000 1.080 163 Y CA 0.393 58.410 58.100 -0.138 0.000 1.151 163 Y CB -1.951 36.516 38.460 0.011 0.000 1.059 163 Y HN -0.223 nan 8.280 nan 0.000 0.490 164 P HA -0.081 nan 4.420 nan 0.000 0.216 164 P C 1.524 178.531 177.300 -0.487 0.000 1.153 164 P CA 2.206 65.157 63.100 -0.247 0.000 0.844 164 P CB -0.205 31.410 31.700 -0.141 0.000 0.787 165 G N -0.123 108.266 108.800 -0.684 0.000 2.509 165 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 165 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 165 G C 1.387 175.855 174.900 -0.718 0.000 1.124 165 G CA 0.272 44.681 45.100 -1.151 0.000 0.776 165 G HN 0.369 nan 8.290 nan 0.000 0.547 166 Q N -0.519 118.841 119.800 -0.734 0.000 2.204 166 Q HA 0.191 4.531 4.340 0.000 0.000 0.209 166 Q C 0.075 175.716 176.000 -0.598 0.000 0.861 166 Q CA -0.300 54.824 55.803 -1.132 0.000 0.971 166 Q CB 0.384 28.372 28.738 -1.250 0.000 1.095 166 Q HN 0.551 nan 8.270 nan 0.000 0.486 167 E N 1.495 121.475 120.200 -0.367 0.000 2.238 167 E HA -0.247 4.103 4.350 0.000 0.000 0.219 167 E C -0.813 175.618 176.600 -0.281 0.000 1.275 167 E CA 0.198 56.434 56.400 -0.274 0.000 0.714 167 E CB -0.362 29.331 29.700 -0.012 0.000 1.154 167 E HN 0.334 nan 8.360 nan 0.000 0.363 168 R N -0.099 120.223 120.500 -0.296 0.000 2.298 168 R HA 0.154 4.494 4.340 0.000 0.000 0.310 168 R C 0.357 176.564 176.300 -0.156 0.000 1.068 168 R CA -0.037 55.989 56.100 -0.124 0.000 0.957 168 R CB 0.447 30.719 30.300 -0.046 0.000 1.003 168 R HN 0.202 nan 8.270 nan 0.000 0.454 169 Y N -0.390 119.945 120.300 0.057 0.000 2.462 169 Y HA 0.016 4.566 4.550 0.000 0.000 0.253 169 Y C 0.853 176.784 175.900 0.051 0.000 1.095 169 Y CA -0.037 58.092 58.100 0.049 0.000 1.283 169 Y CB 0.506 38.984 38.460 0.030 0.000 1.138 169 Y HN 0.506 nan 8.280 nan 0.000 0.522 170 D N 1.540 122.063 120.400 0.206 0.000 2.801 170 D HA 0.066 4.706 4.640 0.000 0.000 0.232 170 D C 0.008 176.377 176.300 0.115 0.000 1.128 170 D CA 0.199 54.287 54.000 0.147 0.000 1.003 170 D CB -0.305 40.579 40.800 0.140 0.000 1.110 170 D HN 0.240 nan 8.370 nan 0.000 0.477 171 T N -2.633 111.961 114.554 0.068 0.000 2.888 171 T HA 0.162 4.512 4.350 0.000 0.000 0.288 171 T C 1.061 175.765 174.700 0.005 0.000 1.063 171 T CA -0.855 61.234 62.100 -0.018 0.000 1.010 171 T CB 0.676 69.513 68.868 -0.052 0.000 1.214 171 T HN 0.084 nan 8.240 nan 0.000 0.533 172 Y N 1.664 121.894 120.300 -0.116 0.000 2.114 172 Y HA -0.189 4.361 4.550 0.000 0.000 0.282 172 Y C 2.628 178.507 175.900 -0.035 0.000 1.165 172 Y CA 2.783 60.839 58.100 -0.074 0.000 1.148 172 Y CB -0.522 37.883 38.460 -0.092 0.000 0.972 172 Y HN 0.748 nan 8.280 nan 0.000 0.504 173 S N -1.389 114.233 115.700 -0.131 0.000 2.470 173 S HA 0.218 4.688 4.470 0.000 0.000 0.222 173 S C 1.834 176.384 174.600 -0.085 0.000 1.024 173 S CA 0.488 58.575 58.200 -0.188 0.000 0.931 173 S CB -0.379 62.824 63.200 0.006 0.000 0.791 173 S HN 1.056 nan 8.310 nan 0.000 0.513 174 G N 2.195 110.991 108.800 -0.006 0.000 2.168 174 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 174 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 174 G C -0.018 174.982 174.900 0.166 0.000 0.997 174 G CA 0.422 45.571 45.100 0.081 0.000 0.708 174 G HN 0.985 nan 8.290 nan 0.000 0.520 175 R N -1.497 119.069 120.500 0.110 0.000 2.803 175 R HA 0.815 5.155 4.340 0.000 0.000 0.276 175 R C -0.937 175.394 176.300 0.052 0.000 0.978 175 R CA -1.113 55.075 56.100 0.145 0.000 0.939 175 R CB 2.286 32.647 30.300 0.100 0.000 1.179 175 R HN 0.176 nan 8.270 nan 0.000 0.472 176 V N 2.707 122.659 119.914 0.064 0.000 2.448 176 V HA 0.193 4.313 4.120 0.000 0.000 0.295 176 V C 0.190 176.349 176.094 0.107 0.000 1.025 176 V CA -1.065 61.219 62.300 -0.025 0.000 0.859 176 V CB 1.754 33.427 31.823 -0.250 0.000 0.988 176 V HN 0.680 nan 8.190 nan 0.000 0.431 177 V N 6.522 126.517 119.914 0.136 0.000 2.790 177 V HA -0.077 4.043 4.120 0.000 0.000 0.304 177 V C 1.979 178.187 176.094 0.189 0.000 1.142 177 V CA 1.094 63.499 62.300 0.174 0.000 1.282 177 V CB 0.577 32.532 31.823 0.221 0.000 0.877 177 V HN 1.008 nan 8.190 nan 0.000 0.504 178 R N 3.949 124.530 120.500 0.136 0.000 2.113 178 R HA -0.274 4.066 4.340 0.000 0.000 0.244 178 R C 1.963 178.305 176.300 0.071 0.000 1.142 178 R CA 2.778 58.936 56.100 0.096 0.000 0.953 178 R CB -0.622 29.720 30.300 0.069 0.000 0.860 178 R HN 1.007 nan 8.270 nan 0.000 0.438 179 H N -0.929 118.121 119.070 -0.035 0.000 2.394 179 H HA -0.176 4.380 4.556 0.000 0.000 0.297 179 H C 1.243 176.387 175.328 -0.307 0.000 1.113 179 H CA 2.538 58.465 56.048 -0.203 0.000 1.277 179 H CB -0.205 29.368 29.762 -0.316 0.000 1.370 179 H HN 0.305 nan 8.280 nan 0.000 0.506 180 F N -0.172 119.810 119.950 0.054 0.000 2.721 180 F HA 0.207 4.734 4.527 0.000 0.000 0.301 180 F C 0.929 176.716 175.800 -0.021 0.000 1.096 180 F CA -0.248 57.757 58.000 0.008 0.000 1.308 180 F CB 0.332 39.377 39.000 0.074 0.000 1.086 180 F HN -0.177 nan 8.300 nan 0.000 0.587 181 K N 0.939 121.423 120.400 0.140 0.000 2.453 181 K HA 0.155 4.475 4.320 0.000 0.000 0.280 181 K C 1.110 177.740 176.600 0.050 0.000 1.045 181 K CA 0.913 57.281 56.287 0.135 0.000 1.059 181 K CB 0.040 32.611 32.500 0.119 0.000 0.901 181 K HN 0.400 nan 8.250 nan 0.000 0.475 182 G N 2.097 110.946 108.800 0.081 0.000 2.148 182 G HA2 -0.335 3.625 3.960 0.000 0.000 0.254 182 G HA3 -0.335 3.625 3.960 0.000 0.000 0.254 182 G C 0.870 175.707 174.900 -0.104 0.000 0.981 182 G CA 0.808 45.907 45.100 -0.001 0.000 0.670 182 G HN 0.695 nan 8.290 nan 0.000 0.528 183 S N -0.776 114.872 115.700 -0.086 0.000 2.387 183 S HA 0.045 4.515 4.470 0.000 0.000 0.226 183 S C 2.262 176.630 174.600 -0.386 0.000 1.026 183 S CA 1.564 59.577 58.200 -0.311 0.000 0.972 183 S CB -0.258 62.928 63.200 -0.023 0.000 0.814 183 S HN 0.666 nan 8.310 nan 0.000 0.477 184 M N 1.482 121.104 119.600 0.037 0.000 2.159 184 M HA -0.098 4.382 4.480 0.000 0.000 0.263 184 M C 2.355 178.681 176.300 0.044 0.000 1.063 184 M CA 2.017 57.435 55.300 0.197 0.000 1.110 184 M CB -0.273 32.512 32.600 0.309 0.000 1.374 184 M HN 0.529 nan 8.290 nan 0.000 0.411 185 E N 0.004 120.193 120.200 -0.018 0.000 2.085 185 E HA -0.238 4.112 4.350 0.000 0.000 0.194 185 E C 1.827 178.375 176.600 -0.087 0.000 0.994 185 E CA 1.377 57.757 56.400 -0.034 0.000 0.801 185 E CB 0.009 29.688 29.700 -0.036 0.000 0.743 185 E HN 0.540 nan 8.360 nan 0.000 0.453 186 E N -0.262 119.798 120.200 -0.233 0.000 2.047 186 E HA -0.177 4.173 4.350 0.000 0.000 0.191 186 E C 1.872 178.383 176.600 -0.148 0.000 0.987 186 E CA 1.156 57.377 56.400 -0.297 0.000 0.799 186 E CB -0.281 29.089 29.700 -0.550 0.000 0.752 186 E HN 0.506 nan 8.360 nan 0.000 0.449 187 W N 1.466 122.759 121.300 -0.011 0.000 2.358 187 W HA -0.174 4.486 4.660 -0.000 0.000 0.303 187 W C 2.566 179.046 176.519 -0.064 0.000 1.208 187 W CA 0.194 57.508 57.345 -0.052 0.000 1.274 187 W CB -0.252 29.138 29.460 -0.116 0.000 1.138 187 W HN 0.156 nan 8.180 nan 0.000 0.515 188 Q N 0.422 120.314 119.800 0.153 0.000 2.030 188 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 188 Q C 2.539 178.577 176.000 0.063 0.000 0.986 188 Q CA 1.850 57.698 55.803 0.075 0.000 0.843 188 Q CB -0.655 28.111 28.738 0.046 0.000 0.904 188 Q HN 0.322 nan 8.270 nan 0.000 0.420 189 A N 0.570 123.416 122.820 0.043 0.000 1.978 189 A HA -0.173 4.147 4.320 0.000 0.000 0.220 189 A C 1.843 179.457 177.584 0.050 0.000 1.170 189 A CA 1.456 53.511 52.037 0.031 0.000 0.636 189 A CB -0.424 18.578 19.000 0.002 0.000 0.810 189 A HN 0.340 nan 8.150 nan 0.000 0.448 190 M N -1.252 118.400 119.600 0.086 0.000 2.561 190 M HA 0.204 4.684 4.480 0.000 0.000 0.238 190 M C 1.279 177.628 176.300 0.082 0.000 1.131 190 M CA 0.713 56.072 55.300 0.099 0.000 1.046 190 M CB 0.236 32.938 32.600 0.169 0.000 1.532 190 M HN 0.593 nan 8.290 nan 0.000 0.497 191 G N 0.645 109.488 108.800 0.072 0.000 2.143 191 G HA2 -0.212 3.748 3.960 0.000 0.000 0.249 191 G HA3 -0.212 3.748 3.960 0.000 0.000 0.249 191 G C 0.107 175.026 174.900 0.031 0.000 0.981 191 G CA -0.140 44.993 45.100 0.056 0.000 0.665 191 G HN 0.325 nan 8.290 nan 0.000 0.528 192 V N 1.505 121.436 119.914 0.028 0.000 2.694 192 V HA 0.122 4.242 4.120 0.000 0.000 0.306 192 V C 1.919 177.958 176.094 -0.091 0.000 1.054 192 V CA 1.281 63.550 62.300 -0.052 0.000 1.161 192 V CB 1.109 32.873 31.823 -0.099 0.000 0.916 192 V HN 0.411 nan 8.190 nan 0.000 0.490 193 M N 3.068 122.596 119.600 -0.119 0.000 2.193 193 M HA 0.080 4.560 4.480 0.000 0.000 0.265 193 M C 0.639 176.830 176.300 -0.182 0.000 1.071 193 M CA 1.165 56.378 55.300 -0.144 0.000 1.140 193 M CB -0.028 32.504 32.600 -0.113 0.000 1.369 193 M HN 0.967 nan 8.290 nan 0.000 0.423 194 N N -1.848 116.723 118.700 -0.215 0.000 3.046 194 N HA 0.173 4.913 4.740 0.000 0.000 0.243 194 N C -1.978 173.362 175.510 -0.283 0.000 1.452 194 N CA -0.670 52.258 53.050 -0.204 0.000 0.882 194 N CB 1.123 39.547 38.487 -0.105 0.000 1.425 194 N HN -0.104 nan 8.380 nan 0.000 0.517 195 Y N -0.175 120.068 120.300 -0.096 0.000 2.360 195 Y HA 0.490 5.040 4.550 0.000 0.000 0.337 195 Y C 0.354 176.194 175.900 -0.101 0.000 1.039 195 Y CA -0.109 57.920 58.100 -0.118 0.000 1.109 195 Y CB 1.517 39.889 38.460 -0.147 0.000 1.201 195 Y HN 0.812 nan 8.280 nan 0.000 0.458 196 E N 0.005 120.264 120.200 0.098 0.000 2.368 196 E HA 0.503 4.853 4.350 0.000 0.000 0.257 196 E C -1.027 175.594 176.600 0.035 0.000 1.022 196 E CA -0.703 55.726 56.400 0.049 0.000 0.886 196 E CB 1.134 30.850 29.700 0.027 0.000 1.740 196 E HN 0.445 nan 8.360 nan 0.000 0.456 197 M N -0.654 118.961 119.600 0.026 0.000 2.289 197 M HA 0.319 4.799 4.480 0.000 0.000 0.335 197 M C 0.047 176.353 176.300 0.010 0.000 0.961 197 M CA 0.269 55.580 55.300 0.018 0.000 1.018 197 M CB 0.700 33.317 32.600 0.028 0.000 1.678 197 M HN 0.523 nan 8.290 nan 0.000 0.589 198 E N -0.698 119.504 120.200 0.004 0.000 2.467 198 E HA 0.066 4.416 4.350 0.000 0.000 0.213 198 E C 1.844 178.434 176.600 -0.017 0.000 0.823 198 E CA 0.668 57.065 56.400 -0.005 0.000 1.233 198 E CB 0.333 30.032 29.700 -0.001 0.000 1.233 198 E HN 0.303 nan 8.360 nan 0.000 0.585 199 S N 0.996 116.687 115.700 -0.015 0.000 2.382 199 S HA -0.142 4.328 4.470 0.000 0.000 0.228 199 S C 2.238 176.823 174.600 -0.025 0.000 1.027 199 S CA 1.021 59.209 58.200 -0.021 0.000 0.991 199 S CB -0.377 62.811 63.200 -0.020 0.000 0.823 199 S HN 0.234 nan 8.310 nan 0.000 0.469 200 A N 1.960 124.769 122.820 -0.017 0.000 1.865 200 A HA -0.083 4.237 4.320 0.000 0.000 0.217 200 A C 2.484 180.062 177.584 -0.010 0.000 1.191 200 A CA 2.327 54.361 52.037 -0.004 0.000 0.623 200 A CB -1.807 17.198 19.000 0.008 0.000 0.826 200 A HN 0.575 nan 8.150 nan 0.000 0.444 201 T N -0.043 114.498 114.554 -0.022 0.000 2.708 201 T HA -0.139 4.211 4.350 0.000 0.000 0.266 201 T C 1.883 176.492 174.700 -0.151 0.000 1.037 201 T CA 1.567 63.634 62.100 -0.055 0.000 1.146 201 T CB -0.441 68.406 68.868 -0.035 0.000 0.865 201 T HN 0.358 nan 8.240 nan 0.000 0.435 202 L N 1.012 122.158 121.223 -0.128 0.000 1.994 202 L HA -0.004 4.336 4.340 0.000 0.000 0.208 202 L C 2.214 178.986 176.870 -0.164 0.000 1.071 202 L CA 1.688 56.422 54.840 -0.176 0.000 0.745 202 L CB -0.705 41.288 42.059 -0.111 0.000 0.892 202 L HN 0.241 nan 8.230 nan 0.000 0.431 203 L N -1.213 119.962 121.223 -0.081 0.000 2.017 203 L HA -0.199 4.141 4.340 0.000 0.000 0.208 203 L C 2.415 179.272 176.870 -0.022 0.000 1.073 203 L CA 1.809 56.630 54.840 -0.032 0.000 0.745 203 L CB -1.314 40.749 42.059 0.007 0.000 0.894 203 L HN 0.309 nan 8.230 nan 0.000 0.432 204 T N 0.787 115.326 114.554 -0.025 0.000 2.674 204 T HA -0.237 4.113 4.350 0.000 0.000 0.265 204 T C 1.865 176.460 174.700 -0.176 0.000 1.039 204 T CA 2.072 64.170 62.100 -0.003 0.000 1.150 204 T CB -0.285 68.603 68.868 0.033 0.000 0.864 204 T HN 0.453 nan 8.240 nan 0.000 0.427 205 M N 0.168 119.530 119.600 -0.396 0.000 2.229 205 M HA -0.013 4.467 4.480 0.000 0.000 0.264 205 M C 2.261 178.306 176.300 -0.424 0.000 1.063 205 M CA 1.503 56.350 55.300 -0.754 0.000 1.114 205 M CB -1.069 30.546 32.600 -1.643 0.000 1.387 205 M HN 0.186 nan 8.290 nan 0.000 0.420 206 C N 1.306 120.437 119.300 -0.281 0.000 2.486 206 C HA 0.180 4.640 4.460 0.000 0.000 0.279 206 C C 3.282 178.255 174.990 -0.029 0.000 1.302 206 C CA 0.932 59.868 59.018 -0.138 0.000 1.720 206 C CB -1.106 26.585 27.740 -0.081 0.000 2.030 206 C HN 0.762 nan 8.230 nan 0.000 0.490 207 A N 1.029 123.861 122.820 0.021 0.000 2.015 207 A HA -0.120 4.200 4.320 0.000 0.000 0.219 207 A C 2.171 179.842 177.584 0.145 0.000 1.163 207 A CA 2.094 54.222 52.037 0.151 0.000 0.646 207 A CB -0.571 18.618 19.000 0.314 0.000 0.806 207 A HN 0.699 nan 8.150 nan 0.000 0.448 208 S N -1.826 113.836 115.700 -0.063 0.000 2.556 208 S HA 0.141 4.611 4.470 0.000 0.000 0.216 208 S C 0.968 175.524 174.600 -0.074 0.000 0.970 208 S CA 0.275 58.350 58.200 -0.209 0.000 0.912 208 S CB 0.053 62.937 63.200 -0.528 0.000 0.790 208 S HN 0.627 nan 8.310 nan 0.000 0.504 209 Q N 0.491 120.273 119.800 -0.031 0.000 2.110 209 Q HA 0.348 4.688 4.340 0.000 0.000 0.232 209 Q C 0.522 176.543 176.000 0.033 0.000 0.810 209 Q CA -0.035 55.770 55.803 0.003 0.000 1.083 209 Q CB 0.992 29.725 28.738 -0.009 0.000 1.193 209 Q HN 0.616 nan 8.270 nan 0.000 0.471 210 G N 1.738 110.568 108.800 0.049 0.000 2.305 210 G HA2 -0.274 3.686 3.960 0.000 0.000 0.287 210 G HA3 -0.274 3.686 3.960 0.000 0.000 0.287 210 G C -0.226 174.719 174.900 0.076 0.000 1.036 210 G CA 0.309 45.448 45.100 0.064 0.000 0.887 210 G HN 0.284 nan 8.290 nan 0.000 0.505 211 L N -0.296 120.979 121.223 0.086 0.000 2.341 211 L HA 0.528 4.868 4.340 0.000 0.000 0.278 211 L C 0.979 177.936 176.870 0.145 0.000 1.005 211 L CA -1.102 53.823 54.840 0.142 0.000 0.818 211 L CB 1.478 43.661 42.059 0.207 0.000 1.259 211 L HN 0.098 nan 8.230 nan 0.000 0.418 212 R N 2.507 123.092 120.500 0.142 0.000 2.401 212 R HA 0.582 4.922 4.340 0.000 0.000 0.299 212 R C -0.373 176.028 176.300 0.168 0.000 1.064 212 R CA -0.219 55.953 56.100 0.119 0.000 1.000 212 R CB 0.840 31.184 30.300 0.074 0.000 0.973 212 R HN 0.671 nan 8.270 nan 0.000 0.438 213 A N 1.877 124.774 122.820 0.128 0.000 2.386 213 A HA 0.785 5.105 4.320 0.000 0.000 0.311 213 A C -0.445 177.182 177.584 0.072 0.000 1.068 213 A CA -0.609 51.504 52.037 0.127 0.000 0.743 213 A CB 2.143 21.195 19.000 0.087 0.000 1.258 213 A HN 0.743 nan 8.150 nan 0.000 0.429 214 G N -0.240 108.598 108.800 0.063 0.000 2.574 214 G HA2 0.667 4.627 3.960 0.000 0.000 0.299 214 G HA3 0.667 4.627 3.960 0.000 0.000 0.299 214 G C -1.148 173.767 174.900 0.025 0.000 1.298 214 G CA -0.565 44.552 45.100 0.029 0.000 0.952 214 G HN 1.074 nan 8.290 nan 0.000 0.477 215 M N 1.726 121.331 119.600 0.008 0.000 2.224 215 M HA 0.702 5.182 4.480 0.000 0.000 0.281 215 M C -1.868 174.429 176.300 -0.005 0.000 1.025 215 M CA -0.821 54.482 55.300 0.004 0.000 0.954 215 M CB 1.866 34.466 32.600 0.000 0.000 1.639 215 M HN 0.697 nan 8.290 nan 0.000 0.461 216 V N 4.058 123.970 119.914 -0.004 0.000 2.925 216 V HA 1.053 5.173 4.120 0.000 0.000 0.311 216 V C -1.646 174.444 176.094 -0.007 0.000 1.104 216 V CA 0.190 62.483 62.300 -0.012 0.000 0.954 216 V CB 2.052 33.863 31.823 -0.020 0.000 1.022 216 V HN 1.239 nan 8.190 nan 0.000 0.427 217 A N 3.478 126.292 122.820 -0.009 0.000 2.587 217 A HA 0.920 5.240 4.320 0.000 0.000 0.293 217 A C -0.315 177.267 177.584 -0.003 0.000 1.087 217 A CA -0.152 51.883 52.037 -0.002 0.000 0.692 217 A CB 1.838 20.838 19.000 0.001 0.000 1.291 217 A HN 1.615 nan 8.150 nan 0.000 0.407 218 G N -0.090 108.714 108.800 0.007 0.000 2.348 218 G HA2 0.535 4.495 3.960 0.000 0.000 0.312 218 G HA3 0.535 4.495 3.960 0.000 0.000 0.312 218 G C -0.545 174.367 174.900 0.020 0.000 1.126 218 G CA -0.373 44.736 45.100 0.015 0.000 0.865 218 G HN 0.936 nan 8.290 nan 0.000 0.474 219 V N 3.307 123.234 119.914 0.022 0.000 2.470 219 V HA 0.142 4.262 4.120 0.000 0.000 0.276 219 V C 1.246 177.356 176.094 0.026 0.000 1.040 219 V CA 0.084 62.394 62.300 0.018 0.000 1.008 219 V CB 0.819 32.649 31.823 0.011 0.000 0.990 219 V HN 0.777 nan 8.190 nan 0.000 0.477 220 I N 3.207 123.793 120.570 0.027 0.000 4.154 220 I HA 0.584 4.754 4.170 0.000 0.000 0.334 220 I C 0.051 176.187 176.117 0.031 0.000 1.371 220 I CA 0.149 61.467 61.300 0.031 0.000 1.110 220 I CB 1.195 39.216 38.000 0.034 0.000 1.085 220 I HN 0.411 nan 8.210 nan 0.000 0.398 221 V N 1.409 121.338 119.914 0.024 0.000 3.000 221 V HA 0.420 4.540 4.120 0.000 0.000 0.300 221 V C -1.793 174.306 176.094 0.007 0.000 1.251 221 V CA -0.538 61.775 62.300 0.022 0.000 0.972 221 V CB 2.241 34.083 31.823 0.032 0.000 1.065 221 V HN 0.352 nan 8.190 nan 0.000 0.431 222 N N 5.261 123.964 118.700 0.004 0.000 2.425 222 N HA 0.373 5.113 4.740 0.000 0.000 0.268 222 N C 0.627 176.140 175.510 0.005 0.000 0.991 222 N CA -0.575 52.470 53.050 -0.008 0.000 0.931 222 N CB 1.624 40.099 38.487 -0.019 0.000 1.130 222 N HN 0.615 nan 8.380 nan 0.000 0.493 223 R N 1.055 121.561 120.500 0.011 0.000 2.280 223 R HA -0.029 4.311 4.340 0.000 0.000 0.207 223 R C 1.337 177.658 176.300 0.035 0.000 1.043 223 R CA 0.774 56.893 56.100 0.032 0.000 1.006 223 R CB -0.595 29.745 30.300 0.066 0.000 0.885 223 R HN 0.667 nan 8.270 nan 0.000 0.467 224 T N -2.555 112.011 114.554 0.020 0.000 3.160 224 T HA 0.008 4.358 4.350 0.000 0.000 0.257 224 T C 1.444 176.157 174.700 0.022 0.000 1.147 224 T CA 0.601 62.714 62.100 0.022 0.000 1.064 224 T CB 0.193 69.067 68.868 0.011 0.000 0.949 224 T HN 0.288 nan 8.240 nan 0.000 0.526 225 Q N -0.200 119.613 119.800 0.021 0.000 2.620 225 Q HA 0.315 4.655 4.340 0.000 0.000 0.232 225 Q C 0.408 176.425 176.000 0.028 0.000 0.836 225 Q CA 0.076 55.892 55.803 0.022 0.000 0.938 225 Q CB 0.675 29.423 28.738 0.017 0.000 1.242 225 Q HN 0.470 nan 8.270 nan 0.000 0.624 226 Q N -0.355 119.463 119.800 0.030 0.000 2.484 226 Q HA 0.290 4.630 4.340 0.000 0.000 0.285 226 Q C -0.037 175.986 176.000 0.038 0.000 1.097 226 Q CA -0.327 55.498 55.803 0.038 0.000 0.802 226 Q CB 2.279 31.040 28.738 0.038 0.000 1.444 226 Q HN 0.043 nan 8.270 nan 0.000 0.429 227 E N 0.032 120.262 120.200 0.050 0.000 2.127 227 E HA 0.094 4.444 4.350 0.000 0.000 0.191 227 E C 0.017 176.646 176.600 0.048 0.000 0.964 227 E CA 0.565 56.989 56.400 0.039 0.000 0.832 227 E CB 0.647 30.391 29.700 0.072 0.000 0.790 227 E HN 0.329 nan 8.360 nan 0.000 0.465 228 I N 2.299 122.922 120.570 0.089 0.000 2.404 228 I HA 0.292 4.462 4.170 0.000 0.000 0.293 228 I C -2.338 173.830 176.117 0.086 0.000 0.992 228 I CA -3.066 58.307 61.300 0.122 0.000 1.149 228 I CB 0.892 38.979 38.000 0.145 0.000 1.315 228 I HN -0.191 nan 8.210 nan 0.000 0.446 229 P HA 0.132 nan 4.420 nan 0.000 0.270 229 P C -0.677 176.652 177.300 0.047 0.000 1.223 229 P CA -0.256 62.880 63.100 0.060 0.000 0.785 229 P CB 0.456 32.194 31.700 0.062 0.000 0.923 230 N N 0.557 119.278 118.700 0.036 0.000 2.518 230 N HA 0.212 4.952 4.740 0.000 0.000 0.283 230 N C 0.975 176.499 175.510 0.022 0.000 1.119 230 N CA -0.372 52.694 53.050 0.028 0.000 0.983 230 N CB 1.039 39.540 38.487 0.024 0.000 1.139 230 N HN 0.349 nan 8.380 nan 0.000 0.465 231 A N 1.230 124.060 122.820 0.016 0.000 2.067 231 A HA -0.173 4.147 4.320 0.000 0.000 0.219 231 A C 1.894 179.482 177.584 0.008 0.000 1.158 231 A CA 1.125 53.168 52.037 0.010 0.000 0.661 231 A CB -0.458 18.545 19.000 0.006 0.000 0.801 231 A HN 0.851 nan 8.150 nan 0.000 0.452 232 E N -0.727 119.478 120.200 0.009 0.000 2.077 232 E HA -0.209 4.141 4.350 0.000 0.000 0.193 232 E C 1.450 178.053 176.600 0.005 0.000 0.989 232 E CA 1.775 58.178 56.400 0.006 0.000 0.800 232 E CB -0.528 29.177 29.700 0.008 0.000 0.746 232 E HN 0.353 nan 8.360 nan 0.000 0.452 233 T N -1.007 113.552 114.554 0.009 0.000 3.182 233 T HA 0.282 4.633 4.350 0.000 0.000 0.277 233 T C 1.377 176.085 174.700 0.013 0.000 1.013 233 T CA -0.330 61.775 62.100 0.009 0.000 0.900 233 T CB -0.161 68.714 68.868 0.012 0.000 1.098 233 T HN 0.116 nan 8.240 nan 0.000 0.543 234 M N 0.279 119.886 119.600 0.012 0.000 2.159 234 M HA -0.008 4.472 4.480 0.000 0.000 0.263 234 M C 2.126 178.432 176.300 0.009 0.000 1.063 234 M CA 1.703 57.011 55.300 0.013 0.000 1.110 234 M CB -0.007 32.599 32.600 0.010 0.000 1.374 234 M HN 0.174 nan 8.290 nan 0.000 0.411 235 K N -0.706 119.695 120.400 0.002 0.000 2.186 235 K HA -0.093 4.227 4.320 0.000 0.000 0.202 235 K C 1.967 178.564 176.600 -0.004 0.000 1.052 235 K CA 0.674 56.958 56.287 -0.005 0.000 0.965 235 K CB -0.030 32.463 32.500 -0.012 0.000 0.746 235 K HN 0.366 nan 8.250 nan 0.000 0.457 236 Q N 0.206 120.003 119.800 -0.004 0.000 2.224 236 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 236 Q C 1.274 177.278 176.000 0.006 0.000 0.970 236 Q CA 1.284 57.078 55.803 -0.014 0.000 0.865 236 Q CB 0.263 28.990 28.738 -0.018 0.000 0.922 236 Q HN 0.258 nan 8.270 nan 0.000 0.445 237 T N 0.079 114.655 114.554 0.037 0.000 2.894 237 T HA -0.094 4.256 4.350 0.000 0.000 0.258 237 T C 1.457 176.206 174.700 0.082 0.000 1.043 237 T CA 0.826 62.975 62.100 0.082 0.000 1.141 237 T CB -0.034 68.872 68.868 0.063 0.000 0.873 237 T HN 0.366 nan 8.240 nan 0.000 0.449 238 E N 1.193 121.419 120.200 0.042 0.000 2.049 238 E HA -0.174 4.176 4.350 0.000 0.000 0.198 238 E C 2.252 178.873 176.600 0.035 0.000 1.007 238 E CA 1.381 57.798 56.400 0.028 0.000 0.809 238 E CB -0.143 29.561 29.700 0.006 0.000 0.749 238 E HN 0.266 nan 8.360 nan 0.000 0.450 239 S N -0.583 115.132 115.700 0.024 0.000 2.440 239 S HA -0.176 4.294 4.470 0.000 0.000 0.238 239 S C 1.587 176.225 174.600 0.063 0.000 1.010 239 S CA 0.864 59.073 58.200 0.015 0.000 0.972 239 S CB -0.347 62.841 63.200 -0.020 0.000 0.774 239 S HN 0.361 nan 8.310 nan 0.000 0.501 240 H N 1.402 120.464 119.070 -0.014 0.000 2.307 240 H HA 0.183 4.739 4.556 0.000 0.000 0.303 240 H C 2.295 177.615 175.328 -0.013 0.000 1.073 240 H CA 1.519 57.560 56.048 -0.012 0.000 1.338 240 H CB -0.750 29.007 29.762 -0.008 0.000 1.389 240 H HN 0.351 nan 8.280 nan 0.000 0.503 241 A N 0.057 122.939 122.820 0.103 0.000 1.969 241 A HA -0.063 4.257 4.320 0.000 0.000 0.218 241 A C 2.839 180.434 177.584 0.018 0.000 1.169 241 A CA 1.355 53.400 52.037 0.012 0.000 0.635 241 A CB -0.812 18.189 19.000 0.002 0.000 0.810 241 A HN 0.269 nan 8.150 nan 0.000 0.445 242 V N 0.026 119.956 119.914 0.028 0.000 2.287 242 V HA -0.300 3.820 4.120 0.000 0.000 0.248 242 V C 2.516 178.617 176.094 0.013 0.000 1.053 242 V CA 2.500 64.806 62.300 0.010 0.000 1.027 242 V CB -0.630 31.192 31.823 -0.001 0.000 0.646 242 V HN 0.614 nan 8.190 nan 0.000 0.447 243 K N -0.351 120.069 120.400 0.034 0.000 2.074 243 K HA -0.198 4.122 4.320 0.000 0.000 0.209 243 K C 1.877 178.490 176.600 0.020 0.000 1.048 243 K CA 1.861 58.168 56.287 0.033 0.000 0.926 243 K CB -0.338 32.202 32.500 0.067 0.000 0.713 243 K HN 0.422 nan 8.250 nan 0.000 0.444 244 I N -0.548 120.032 120.570 0.016 0.000 2.252 244 I HA -0.243 3.927 4.170 0.000 0.000 0.245 244 I C 2.138 178.246 176.117 -0.015 0.000 1.102 244 I CA 0.766 62.059 61.300 -0.011 0.000 1.385 244 I CB -0.197 37.779 38.000 -0.041 0.000 1.064 244 I HN 0.012 nan 8.210 nan 0.000 0.414 245 V N 0.149 120.057 119.914 -0.011 0.000 2.427 245 V HA -0.204 3.916 4.120 0.000 0.000 0.248 245 V C 2.343 178.431 176.094 -0.009 0.000 1.051 245 V CA 1.650 63.944 62.300 -0.010 0.000 1.048 245 V CB 0.130 31.950 31.823 -0.004 0.000 0.666 245 V HN 0.222 nan 8.190 nan 0.000 0.456 246 V N -0.061 119.848 119.914 -0.007 0.000 2.358 246 V HA -0.183 3.937 4.120 0.000 0.000 0.246 246 V C 2.489 178.578 176.094 -0.009 0.000 1.047 246 V CA 2.160 64.456 62.300 -0.007 0.000 1.035 246 V CB -0.588 31.232 31.823 -0.006 0.000 0.658 246 V HN 0.660 nan 8.190 nan 0.000 0.452 247 E N 1.027 121.222 120.200 -0.009 0.000 2.077 247 E HA -0.169 4.181 4.350 0.000 0.000 0.193 247 E C 2.117 178.706 176.600 -0.017 0.000 0.989 247 E CA 1.698 58.091 56.400 -0.011 0.000 0.800 247 E CB -0.498 29.196 29.700 -0.009 0.000 0.746 247 E HN 0.487 nan 8.360 nan 0.000 0.452 248 A N 0.902 123.709 122.820 -0.021 0.000 1.908 248 A HA -0.081 4.239 4.320 0.000 0.000 0.218 248 A C 2.471 180.040 177.584 -0.025 0.000 1.181 248 A CA 2.220 54.240 52.037 -0.028 0.000 0.627 248 A CB -1.124 17.858 19.000 -0.031 0.000 0.818 248 A HN 0.403 nan 8.150 nan 0.000 0.445 249 A N -0.400 122.408 122.820 -0.020 0.000 1.883 249 A HA -0.211 4.109 4.320 0.000 0.000 0.217 249 A C 2.220 179.792 177.584 -0.020 0.000 1.186 249 A CA 1.810 53.834 52.037 -0.021 0.000 0.624 249 A CB -0.539 18.451 19.000 -0.017 0.000 0.822 249 A HN 0.532 nan 8.150 nan 0.000 0.444 250 R N -0.891 119.599 120.500 -0.016 0.000 2.113 250 R HA -0.166 4.174 4.340 0.000 0.000 0.244 250 R C 2.418 178.709 176.300 -0.015 0.000 1.142 250 R CA 2.036 58.128 56.100 -0.013 0.000 0.953 250 R CB -0.250 30.044 30.300 -0.011 0.000 0.860 250 R HN 0.507 nan 8.270 nan 0.000 0.438 251 R N -0.209 120.280 120.500 -0.019 0.000 2.189 251 R HA -0.041 4.299 4.340 0.000 0.000 0.223 251 R C 1.606 177.893 176.300 -0.021 0.000 1.092 251 R CA 0.824 56.912 56.100 -0.021 0.000 0.989 251 R CB 0.069 30.352 30.300 -0.028 0.000 0.876 251 R HN 0.231 nan 8.270 nan 0.000 0.457 252 L N 0.194 121.404 121.223 -0.022 0.000 2.640 252 L HA 0.174 4.514 4.340 0.000 0.000 0.230 252 L C 0.396 177.253 176.870 -0.021 0.000 1.123 252 L CA -0.248 54.579 54.840 -0.022 0.000 0.900 252 L CB 0.185 42.229 42.059 -0.026 0.000 1.146 252 L HN 0.041 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.212 121.223 -0.019 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 253 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502