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 2uxu_1_A DATA FIRST_RESID 5 DATA SEQUENCE TKEEAQETRA QIIEAAERAF YKRGVARTTL ADIAELAGVT RGAIYWHFNN DATA SEQUENCE KAELVQALLD SLHETHDHLA RASESEDEVD PLGCMRKLLL QVFNELVLDA DATA SEQUENCE RTRRINEILH HKCEFTDDMC EIRQQRQSAV LDCHKGITLA LANAVRRGQL DATA SEQUENCE PGELDAERAA VAMFAYVDGL IRRWLLLPDS VDLLGDVEKW VDTGLDMLRL DATA SEQUENCE SPALRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.694 174.700 -0.010 0.000 1.109 5 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 5 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 6 K N 1.071 121.477 120.400 0.011 0.000 2.250 6 K HA -0.304 4.020 4.320 0.008 0.000 0.217 6 K C 1.583 178.217 176.600 0.056 0.000 1.010 6 K CA 2.764 59.082 56.287 0.051 0.000 0.937 6 K CB -0.064 32.471 32.500 0.058 0.000 0.892 6 K HN 0.875 nan 8.250 nan 0.000 0.481 7 E N -0.874 119.347 120.200 0.035 0.000 2.204 7 E HA -0.183 4.171 4.350 0.008 0.000 0.195 7 E C 2.221 178.838 176.600 0.029 0.000 0.990 7 E CA 1.419 57.838 56.400 0.031 0.000 0.821 7 E CB 0.016 29.727 29.700 0.019 0.000 0.750 7 E HN 0.612 nan 8.360 nan 0.000 0.477 8 E N 0.757 120.967 120.200 0.017 0.000 2.107 8 E HA -0.012 4.343 4.350 0.008 0.000 0.191 8 E C 1.919 178.542 176.600 0.037 0.000 0.982 8 E CA 1.029 57.436 56.400 0.011 0.000 0.809 8 E CB -0.555 29.137 29.700 -0.015 0.000 0.756 8 E HN 0.323 nan 8.360 nan 0.000 0.459 9 A N 0.336 123.189 122.820 0.055 0.000 1.873 9 A HA 0.021 4.345 4.320 0.008 0.000 0.215 9 A C 2.749 180.458 177.584 0.208 0.000 1.186 9 A CA 3.052 55.184 52.037 0.159 0.000 0.616 9 A CB -1.055 18.042 19.000 0.162 0.000 0.823 9 A HN 0.738 nan 8.150 nan 0.000 0.442 10 Q N -0.330 119.551 119.800 0.134 0.000 2.135 10 Q HA -0.255 4.089 4.340 0.008 0.000 0.204 10 Q C 1.838 177.857 176.000 0.032 0.000 0.981 10 Q CA 2.162 58.010 55.803 0.076 0.000 0.856 10 Q CB -0.848 27.927 28.738 0.061 0.000 0.902 10 Q HN 0.867 nan 8.270 nan 0.000 0.425 11 E N -0.113 120.109 120.200 0.037 0.000 2.153 11 E HA -0.115 4.239 4.350 0.008 0.000 0.194 11 E C 2.198 178.809 176.600 0.019 0.000 0.988 11 E CA 1.737 58.150 56.400 0.021 0.000 0.811 11 E CB 0.121 29.832 29.700 0.019 0.000 0.746 11 E HN 0.874 nan 8.360 nan 0.000 0.466 12 T N -2.888 111.694 114.554 0.046 0.000 3.065 12 T HA 0.151 4.505 4.350 0.008 0.000 0.252 12 T C 1.923 176.619 174.700 -0.006 0.000 1.099 12 T CA 0.490 62.627 62.100 0.062 0.000 1.063 12 T CB 0.102 69.042 68.868 0.120 0.000 0.948 12 T HN 0.087 nan 8.240 nan 0.000 0.506 13 R N 1.368 121.741 120.500 -0.212 0.000 2.090 13 R HA 0.551 4.896 4.340 0.008 0.000 0.228 13 R C 2.631 178.878 176.300 -0.088 0.000 1.110 13 R CA 1.388 57.222 56.100 -0.442 0.000 0.973 13 R CB -1.395 28.526 30.300 -0.632 0.000 0.869 13 R HN 0.645 nan 8.270 nan 0.000 0.440 14 A N -0.497 122.292 122.820 -0.050 0.000 2.072 14 A HA 0.213 4.538 4.320 0.008 0.000 0.216 14 A C 2.427 180.005 177.584 -0.009 0.000 1.156 14 A CA 1.558 53.587 52.037 -0.014 0.000 0.701 14 A CB -0.286 18.709 19.000 -0.010 0.000 0.816 14 A HN 0.694 nan 8.150 nan 0.000 0.458 15 Q N -0.340 119.456 119.800 -0.006 0.000 2.398 15 Q HA 0.314 4.659 4.340 0.008 0.000 0.204 15 Q C 1.796 177.790 176.000 -0.010 0.000 0.932 15 Q CA 0.989 56.787 55.803 -0.008 0.000 0.916 15 Q CB -0.822 27.915 28.738 -0.001 0.000 1.024 15 Q HN 0.745 nan 8.270 nan 0.000 0.504 16 I N -0.115 120.467 120.570 0.019 0.000 2.286 16 I HA -0.154 4.021 4.170 0.008 0.000 0.245 16 I C 2.282 178.354 176.117 -0.075 0.000 1.104 16 I CA 1.048 62.361 61.300 0.022 0.000 1.397 16 I CB -0.014 38.102 38.000 0.194 0.000 1.072 16 I HN 0.334 nan 8.210 nan 0.000 0.417 17 I N 0.961 121.502 120.570 -0.048 0.000 2.179 17 I HA -0.292 3.883 4.170 0.008 0.000 0.242 17 I C 3.127 179.183 176.117 -0.101 0.000 1.088 17 I CA 1.793 63.032 61.300 -0.102 0.000 1.357 17 I CB -0.858 37.126 38.000 -0.028 0.000 1.051 17 I HN 0.307 nan 8.210 nan 0.000 0.409 18 E N 1.213 121.374 120.200 -0.066 0.000 2.086 18 E HA -0.285 4.070 4.350 0.008 0.000 0.200 18 E C 2.264 178.809 176.600 -0.092 0.000 1.012 18 E CA 1.959 58.320 56.400 -0.065 0.000 0.812 18 E CB -1.046 28.627 29.700 -0.045 0.000 0.743 18 E HN 0.642 nan 8.360 nan 0.000 0.453 19 A N 0.379 123.134 122.820 -0.108 0.000 2.014 19 A HA 0.399 4.724 4.320 0.008 0.000 0.218 19 A C 2.774 180.216 177.584 -0.238 0.000 1.163 19 A CA 1.917 53.874 52.037 -0.133 0.000 0.652 19 A CB -0.464 18.472 19.000 -0.108 0.000 0.808 19 A HN 0.994 nan 8.150 nan 0.000 0.449 20 A N 0.038 122.657 122.820 -0.335 0.000 1.933 20 A HA -0.176 4.149 4.320 0.008 0.000 0.218 20 A C 2.023 179.243 177.584 -0.607 0.000 1.175 20 A CA 1.738 53.373 52.037 -0.670 0.000 0.628 20 A CB -0.488 18.127 19.000 -0.641 0.000 0.814 20 A HN 0.686 nan 8.150 nan 0.000 0.444 21 E N -0.215 119.841 120.200 -0.240 0.000 2.017 21 E HA -0.253 4.102 4.350 0.008 0.000 0.193 21 E C 2.475 179.082 176.600 0.012 0.000 0.997 21 E CA 1.807 58.184 56.400 -0.039 0.000 0.804 21 E CB -0.277 29.410 29.700 -0.021 0.000 0.757 21 E HN 0.495 nan 8.360 nan 0.000 0.448 22 R N 0.629 121.103 120.500 -0.043 0.000 2.091 22 R HA -0.045 4.300 4.340 0.008 0.000 0.238 22 R C 2.384 178.703 176.300 0.031 0.000 1.136 22 R CA 1.903 58.005 56.100 0.003 0.000 0.959 22 R CB -1.621 28.658 30.300 -0.036 0.000 0.856 22 R HN 0.429 nan 8.270 nan 0.000 0.437 23 A N 0.218 122.984 122.820 -0.090 0.000 1.858 23 A HA 0.015 4.340 4.320 0.008 0.000 0.216 23 A C 2.389 179.986 177.584 0.021 0.000 1.190 23 A CA 1.512 53.483 52.037 -0.110 0.000 0.617 23 A CB -0.590 18.241 19.000 -0.281 0.000 0.827 23 A HN 0.610 nan 8.150 nan 0.000 0.443 24 F N -2.546 117.428 119.950 0.039 0.000 2.186 24 F HA -0.153 4.376 4.527 0.003 0.000 0.299 24 F C 2.304 178.132 175.800 0.047 0.000 1.090 24 F CA 1.146 59.164 58.000 0.029 0.000 1.307 24 F CB -0.379 38.634 39.000 0.021 0.000 1.019 24 F HN 0.371 nan 8.300 nan 0.000 0.489 25 Y N 1.347 121.751 120.300 0.173 0.000 2.181 25 Y HA -0.226 4.329 4.550 0.008 0.000 0.288 25 Y C 2.309 178.249 175.900 0.066 0.000 1.146 25 Y CA 1.613 59.773 58.100 0.100 0.000 1.164 25 Y CB -0.105 38.392 38.460 0.062 0.000 0.982 25 Y HN -0.200 nan 8.280 nan 0.000 0.515 26 K N -0.596 119.897 120.400 0.156 0.000 2.098 26 K HA 0.031 4.356 4.320 0.008 0.000 0.203 26 K C 2.402 179.016 176.600 0.022 0.000 1.051 26 K CA 1.397 57.730 56.287 0.077 0.000 0.957 26 K CB -0.157 32.406 32.500 0.104 0.000 0.738 26 K HN 0.285 nan 8.250 nan 0.000 0.447 27 R N 1.180 121.713 120.500 0.056 0.000 2.308 27 R HA 0.211 4.556 4.340 0.008 0.000 0.202 27 R C 0.835 177.167 176.300 0.055 0.000 0.898 27 R CA 0.900 57.029 56.100 0.049 0.000 1.046 27 R CB -0.573 29.764 30.300 0.062 0.000 1.026 27 R HN 0.402 nan 8.270 nan 0.000 0.512 28 G N -1.031 107.816 108.800 0.077 0.000 2.787 28 G HA2 -0.156 3.808 3.960 0.008 0.000 0.685 28 G HA3 -0.156 3.808 3.960 0.008 0.000 0.685 28 G C 0.916 175.872 174.900 0.093 0.000 1.437 28 G CA -0.180 44.949 45.100 0.048 0.000 0.872 28 G HN 0.640 nan 8.290 nan 0.000 0.566 29 V N 1.314 121.167 119.914 -0.102 0.000 2.427 29 V HA -0.037 4.088 4.120 0.008 0.000 0.248 29 V C 3.290 179.321 176.094 -0.104 0.000 1.051 29 V CA 3.220 65.321 62.300 -0.331 0.000 1.048 29 V CB -1.134 30.315 31.823 -0.625 0.000 0.666 29 V HN 1.641 nan 8.190 nan 0.000 0.456 30 A N 0.205 122.987 122.820 -0.064 0.000 1.902 30 A HA -0.183 4.141 4.320 0.008 0.000 0.217 30 A C 2.195 179.791 177.584 0.021 0.000 1.181 30 A CA 1.641 53.665 52.037 -0.022 0.000 0.623 30 A CB -0.338 18.646 19.000 -0.026 0.000 0.818 30 A HN 0.535 nan 8.150 nan 0.000 0.443 31 R N -0.548 119.974 120.500 0.038 0.000 2.552 31 R HA 0.186 4.531 4.340 0.008 0.000 0.314 31 R C -0.857 175.489 176.300 0.076 0.000 1.041 31 R CA 0.086 56.215 56.100 0.048 0.000 1.076 31 R CB 0.457 30.777 30.300 0.033 0.000 1.290 31 R HN 0.290 nan 8.270 nan 0.000 0.563 32 T N -0.288 114.339 114.554 0.123 0.000 2.809 32 T HA 0.259 4.614 4.350 0.008 0.000 0.284 32 T C -0.405 174.397 174.700 0.170 0.000 0.992 32 T CA -0.345 61.849 62.100 0.155 0.000 0.957 32 T CB 2.362 71.388 68.868 0.264 0.000 0.942 32 T HN -0.127 nan 8.240 nan 0.000 0.439 33 T N 2.119 116.739 114.554 0.110 0.000 2.942 33 T HA 0.515 4.869 4.350 0.008 0.000 0.289 33 T C 1.676 176.414 174.700 0.062 0.000 1.044 33 T CA -0.943 61.221 62.100 0.106 0.000 1.023 33 T CB 0.708 69.636 68.868 0.101 0.000 1.123 33 T HN 0.503 nan 8.240 nan 0.000 0.512 34 L N 1.791 123.044 121.223 0.051 0.000 2.064 34 L HA -0.209 4.136 4.340 0.008 0.000 0.216 34 L C 2.993 179.850 176.870 -0.023 0.000 1.077 34 L CA 2.048 56.866 54.840 -0.037 0.000 0.766 34 L CB -1.084 40.896 42.059 -0.132 0.000 0.890 34 L HN 0.816 nan 8.230 nan 0.000 0.435 35 A N 0.497 123.349 122.820 0.053 0.000 1.958 35 A HA -0.253 4.072 4.320 0.008 0.000 0.221 35 A C 1.819 179.420 177.584 0.028 0.000 1.178 35 A CA 2.309 54.386 52.037 0.068 0.000 0.642 35 A CB -0.539 18.516 19.000 0.092 0.000 0.816 35 A HN 0.542 nan 8.150 nan 0.000 0.453 36 D N -0.518 119.890 120.400 0.013 0.000 2.289 36 D HA 0.039 4.684 4.640 0.008 0.000 0.207 36 D C 1.621 177.899 176.300 -0.037 0.000 0.966 36 D CA 0.578 54.577 54.000 -0.002 0.000 0.868 36 D CB -0.300 40.504 40.800 0.008 0.000 0.943 36 D HN 0.554 nan 8.370 nan 0.000 0.514 37 I N 1.001 121.531 120.570 -0.066 0.000 2.876 37 I HA -0.051 4.124 4.170 0.008 0.000 0.264 37 I C 2.357 178.433 176.117 -0.069 0.000 1.204 37 I CA 0.286 61.517 61.300 -0.114 0.000 1.485 37 I CB 0.023 37.907 38.000 -0.193 0.000 1.103 37 I HN -0.089 nan 8.210 nan 0.000 0.446 38 A N 1.041 123.839 122.820 -0.036 0.000 1.873 38 A HA -0.208 4.117 4.320 0.008 0.000 0.215 38 A C 2.443 180.025 177.584 -0.003 0.000 1.186 38 A CA 2.052 54.084 52.037 -0.007 0.000 0.616 38 A CB -0.997 18.013 19.000 0.017 0.000 0.823 38 A HN 0.397 nan 8.150 nan 0.000 0.442 39 E N -0.562 119.637 120.200 -0.001 0.000 2.077 39 E HA 0.052 4.407 4.350 0.008 0.000 0.193 39 E C 2.351 178.944 176.600 -0.011 0.000 0.989 39 E CA 2.275 58.675 56.400 -0.000 0.000 0.800 39 E CB -1.698 28.005 29.700 0.004 0.000 0.746 39 E HN 1.228 nan 8.360 nan 0.000 0.452 40 L N 0.658 121.866 121.223 -0.024 0.000 1.970 40 L HA 0.320 4.665 4.340 0.008 0.000 0.212 40 L C 3.110 179.962 176.870 -0.031 0.000 1.071 40 L CA 3.266 58.086 54.840 -0.034 0.000 0.751 40 L CB -1.702 40.321 42.059 -0.059 0.000 0.889 40 L HN 0.751 nan 8.230 nan 0.000 0.432 41 A N -1.219 121.580 122.820 -0.034 0.000 2.015 41 A HA 0.337 4.662 4.320 0.008 0.000 0.219 41 A C 2.200 179.778 177.584 -0.010 0.000 1.163 41 A CA 1.607 53.630 52.037 -0.024 0.000 0.646 41 A CB -1.020 17.968 19.000 -0.021 0.000 0.806 41 A HN 2.517 nan 8.150 nan 0.000 0.448 42 G N -1.072 107.725 108.800 -0.005 0.000 2.303 42 G HA2 -0.052 3.913 3.960 0.008 0.000 0.260 42 G HA3 -0.052 3.913 3.960 0.008 0.000 0.260 42 G C -0.023 174.882 174.900 0.008 0.000 1.106 42 G CA 0.062 45.163 45.100 0.001 0.000 0.900 42 G HN 1.105 nan 8.290 nan 0.000 0.495 43 V N -1.550 118.373 119.914 0.014 0.000 3.345 43 V HA 1.050 5.175 4.120 0.008 0.000 0.308 43 V C 1.148 177.258 176.094 0.026 0.000 1.168 43 V CA -0.148 62.166 62.300 0.025 0.000 1.024 43 V CB 0.987 32.834 31.823 0.040 0.000 1.211 43 V HN 1.052 nan 8.190 nan 0.000 0.461 44 T N -0.711 113.860 114.554 0.030 0.000 2.897 44 T HA 0.607 4.961 4.350 0.008 0.000 0.278 44 T C 0.622 175.359 174.700 0.060 0.000 0.981 44 T CA -0.394 61.723 62.100 0.029 0.000 0.973 44 T CB 0.930 69.799 68.868 0.001 0.000 1.092 44 T HN 0.618 nan 8.240 nan 0.000 0.543 45 R N 0.060 120.608 120.500 0.080 0.000 2.103 45 R HA 0.239 4.583 4.340 0.008 0.000 0.212 45 R C 2.333 178.798 176.300 0.275 0.000 1.107 45 R CA 1.804 57.995 56.100 0.150 0.000 1.025 45 R CB -0.885 29.499 30.300 0.140 0.000 0.929 45 R HN 0.665 nan 8.270 nan 0.000 0.456 46 G N 0.312 109.247 108.800 0.225 0.000 2.471 46 G HA2 -0.102 3.863 3.960 0.008 0.000 0.219 46 G HA3 -0.102 3.863 3.960 0.008 0.000 0.219 46 G C 1.466 176.521 174.900 0.257 0.000 1.125 46 G CA 0.779 46.057 45.100 0.298 0.000 0.775 46 G HN 0.492 nan 8.290 nan 0.000 0.548 47 A N 1.474 124.369 122.820 0.126 0.000 1.859 47 A HA -0.207 4.118 4.320 0.008 0.000 0.218 47 A C 2.306 180.003 177.584 0.188 0.000 1.242 47 A CA 1.663 53.751 52.037 0.084 0.000 0.661 47 A CB -0.858 18.184 19.000 0.069 0.000 0.842 47 A HN 0.360 nan 8.150 nan 0.000 0.455 48 I N -1.803 118.864 120.570 0.162 0.000 2.479 48 I HA -0.312 3.862 4.170 0.008 0.000 0.258 48 I C 2.067 178.198 176.117 0.023 0.000 1.165 48 I CA 1.618 62.999 61.300 0.135 0.000 1.422 48 I CB -0.103 37.835 38.000 -0.103 0.000 1.087 48 I HN 0.571 nan 8.210 nan 0.000 0.441 49 Y N -1.874 118.553 120.300 0.212 0.000 2.347 49 Y HA -0.186 4.367 4.550 0.005 0.000 0.294 49 Y C 2.098 178.085 175.900 0.145 0.000 1.117 49 Y CA 0.841 59.043 58.100 0.171 0.000 1.184 49 Y CB -0.431 38.108 38.460 0.131 0.000 1.047 49 Y HN 0.187 nan 8.280 nan 0.000 0.546 50 W N 0.910 122.242 121.300 0.054 0.000 2.311 50 W HA -0.273 4.390 4.660 0.006 0.000 0.326 50 W C 2.570 178.969 176.519 -0.200 0.000 1.239 50 W CA 2.435 59.710 57.345 -0.116 0.000 1.258 50 W CB -0.735 28.568 29.460 -0.262 0.000 1.165 50 W HN 0.100 nan 8.180 nan 0.000 0.466 51 H N -1.927 117.172 119.070 0.049 0.000 2.293 51 H HA -0.035 4.525 4.556 0.007 0.000 0.300 51 H C -0.095 174.764 175.328 -0.781 0.000 1.082 51 H CA 1.507 57.264 56.048 -0.485 0.000 1.308 51 H CB -0.820 28.583 29.762 -0.600 0.000 1.375 51 H HN -0.055 nan 8.280 nan 0.000 0.495 52 F N 0.367 120.423 119.950 0.177 0.000 2.659 52 F HA 0.237 4.769 4.527 0.009 0.000 0.342 52 F C 0.951 176.785 175.800 0.057 0.000 1.168 52 F CA -0.880 57.170 58.000 0.083 0.000 1.003 52 F CB 0.777 39.799 39.000 0.037 0.000 1.267 52 F HN -0.002 nan 8.300 nan 0.000 0.463 53 N N 1.426 120.295 118.700 0.282 0.000 2.244 53 N HA -0.097 4.648 4.740 0.008 0.000 0.183 53 N C 0.401 176.081 175.510 0.284 0.000 1.016 53 N CA 0.961 54.162 53.050 0.252 0.000 0.866 53 N CB 0.173 38.756 38.487 0.160 0.000 0.980 53 N HN 0.587 nan 8.380 nan 0.000 0.430 54 N N -1.182 117.656 118.700 0.231 0.000 3.005 54 N HA 0.224 4.969 4.740 0.008 0.000 0.242 54 N C 0.387 175.984 175.510 0.144 0.000 1.583 54 N CA -0.515 52.642 53.050 0.179 0.000 0.978 54 N CB 0.873 39.446 38.487 0.143 0.000 2.453 54 N HN -0.112 nan 8.380 nan 0.000 0.377 55 K N -0.642 119.827 120.400 0.116 0.000 2.864 55 K HA 0.381 4.706 4.320 0.008 0.000 0.192 55 K C 1.247 177.893 176.600 0.077 0.000 1.576 55 K CA 0.564 56.918 56.287 0.112 0.000 1.283 55 K CB -0.262 32.305 32.500 0.112 0.000 1.778 55 K HN 0.306 nan 8.250 nan 0.000 0.611 56 A N 1.239 124.092 122.820 0.055 0.000 2.042 56 A HA -0.248 4.077 4.320 0.008 0.000 0.222 56 A C 2.075 179.693 177.584 0.056 0.000 1.167 56 A CA 2.628 54.686 52.037 0.035 0.000 0.649 56 A CB -1.039 17.981 19.000 0.033 0.000 0.809 56 A HN 0.649 nan 8.150 nan 0.000 0.457 57 E N -0.912 119.346 120.200 0.095 0.000 2.086 57 E HA 0.118 4.473 4.350 0.008 0.000 0.190 57 E C 1.941 178.618 176.600 0.128 0.000 0.975 57 E CA 1.122 57.612 56.400 0.150 0.000 0.813 57 E CB -0.720 29.121 29.700 0.235 0.000 0.768 57 E HN 0.522 nan 8.360 nan 0.000 0.457 58 L N 0.595 121.811 121.223 -0.012 0.000 2.056 58 L HA -0.040 4.305 4.340 0.008 0.000 0.207 58 L C 2.612 179.452 176.870 -0.049 0.000 1.078 58 L CA 1.471 56.119 54.840 -0.321 0.000 0.749 58 L CB -0.361 41.449 42.059 -0.415 0.000 0.901 58 L HN 0.228 nan 8.230 nan 0.000 0.433 59 V N -0.289 119.661 119.914 0.059 0.000 2.332 59 V HA -0.322 3.803 4.120 0.008 0.000 0.248 59 V C 2.596 178.708 176.094 0.030 0.000 1.055 59 V CA 1.901 64.224 62.300 0.038 0.000 1.038 59 V CB -0.658 31.108 31.823 -0.094 0.000 0.651 59 V HN 0.607 nan 8.190 nan 0.000 0.450 60 Q N 0.527 120.349 119.800 0.036 0.000 2.230 60 Q HA -0.047 4.297 4.340 0.008 0.000 0.202 60 Q C 2.021 178.057 176.000 0.060 0.000 0.963 60 Q CA 1.849 57.682 55.803 0.050 0.000 0.866 60 Q CB -0.479 28.297 28.738 0.063 0.000 0.931 60 Q HN 0.577 nan 8.270 nan 0.000 0.452 61 A N 0.359 123.220 122.820 0.068 0.000 1.933 61 A HA -0.101 4.224 4.320 0.008 0.000 0.218 61 A C 2.024 179.629 177.584 0.036 0.000 1.175 61 A CA 1.352 53.438 52.037 0.081 0.000 0.628 61 A CB -0.626 18.445 19.000 0.118 0.000 0.814 61 A HN 0.454 nan 8.150 nan 0.000 0.444 62 L N -0.726 120.512 121.223 0.025 0.000 1.988 62 L HA -0.180 4.165 4.340 0.008 0.000 0.207 62 L C 3.168 180.035 176.870 -0.005 0.000 1.071 62 L CA 1.360 56.215 54.840 0.026 0.000 0.744 62 L CB -1.159 40.948 42.059 0.080 0.000 0.893 62 L HN 0.446 nan 8.230 nan 0.000 0.433 63 L N -0.003 121.218 121.223 -0.004 0.000 2.189 63 L HA -0.247 4.098 4.340 0.008 0.000 0.214 63 L C 2.311 179.084 176.870 -0.161 0.000 1.097 63 L CA 2.909 57.721 54.840 -0.046 0.000 0.764 63 L CB -2.411 39.651 42.059 0.005 0.000 0.900 63 L HN 0.520 nan 8.230 nan 0.000 0.436 64 D N -0.711 119.638 120.400 -0.084 0.000 2.137 64 D HA -0.122 4.523 4.640 0.008 0.000 0.202 64 D C 2.451 178.670 176.300 -0.136 0.000 0.970 64 D CA 1.912 55.862 54.000 -0.083 0.000 0.837 64 D CB -0.719 40.115 40.800 0.057 0.000 0.981 64 D HN 0.971 nan 8.370 nan 0.000 0.475 65 S N 0.295 115.952 115.700 -0.071 0.000 2.423 65 S HA -0.168 4.307 4.470 0.008 0.000 0.238 65 S C 2.157 176.704 174.600 -0.089 0.000 1.028 65 S CA 1.333 59.502 58.200 -0.051 0.000 1.000 65 S CB -0.694 62.492 63.200 -0.023 0.000 0.797 65 S HN 0.586 nan 8.310 nan 0.000 0.487 66 L N 0.760 121.877 121.223 -0.176 0.000 2.046 66 L HA -0.130 4.215 4.340 0.008 0.000 0.208 66 L C 2.952 179.793 176.870 -0.049 0.000 1.077 66 L CA 1.665 56.424 54.840 -0.136 0.000 0.747 66 L CB -0.898 41.059 42.059 -0.171 0.000 0.896 66 L HN 0.430 nan 8.230 nan 0.000 0.432 67 H N -0.075 119.050 119.070 0.092 0.000 2.389 67 H HA -0.110 4.451 4.556 0.008 0.000 0.299 67 H C 2.403 177.760 175.328 0.047 0.000 1.081 67 H CA 1.452 57.566 56.048 0.110 0.000 1.345 67 H CB -0.680 29.132 29.762 0.084 0.000 1.393 67 H HN 0.433 nan 8.280 nan 0.000 0.520 68 E N 1.420 121.677 120.200 0.095 0.000 2.149 68 E HA -0.275 4.080 4.350 0.008 0.000 0.215 68 E C 2.272 178.842 176.600 -0.050 0.000 1.055 68 E CA 2.598 59.014 56.400 0.026 0.000 0.870 68 E CB -1.683 28.015 29.700 -0.004 0.000 0.764 68 E HN 0.609 nan 8.360 nan 0.000 0.463 69 T N -0.813 113.621 114.554 -0.200 0.000 3.007 69 T HA -0.061 4.293 4.350 0.008 0.000 0.270 69 T C 1.269 175.733 174.700 -0.394 0.000 1.107 69 T CA 1.076 62.969 62.100 -0.345 0.000 1.118 69 T CB -0.167 68.395 68.868 -0.510 0.000 0.889 69 T HN 0.665 nan 8.240 nan 0.000 0.506 70 H N 0.177 119.282 119.070 0.058 0.000 2.705 70 H HA 0.204 4.765 4.556 0.008 0.000 0.269 70 H C 1.906 177.266 175.328 0.053 0.000 0.998 70 H CA -0.308 55.767 56.048 0.046 0.000 1.193 70 H CB -0.055 29.727 29.762 0.033 0.000 1.485 70 H HN 0.379 nan 8.280 nan 0.000 0.521 71 D N 1.573 122.051 120.400 0.130 0.000 2.160 71 D HA -0.283 4.362 4.640 0.008 0.000 0.189 71 D C 1.979 178.351 176.300 0.120 0.000 1.003 71 D CA 1.844 55.911 54.000 0.112 0.000 0.846 71 D CB 0.122 40.977 40.800 0.091 0.000 0.949 71 D HN 0.421 nan 8.370 nan 0.000 0.446 72 H N 0.572 119.664 119.070 0.037 0.000 2.253 72 H HA -0.063 4.498 4.556 0.008 0.000 0.296 72 H C 2.441 177.788 175.328 0.031 0.000 1.074 72 H CA 1.921 57.986 56.048 0.027 0.000 1.263 72 H CB -0.819 28.954 29.762 0.019 0.000 1.363 72 H HN 0.165 nan 8.280 nan 0.000 0.489 73 L N -0.183 120.894 121.223 -0.243 0.000 2.191 73 L HA -0.116 4.229 4.340 0.008 0.000 0.212 73 L C 2.805 179.599 176.870 -0.127 0.000 1.103 73 L CA 0.924 55.603 54.840 -0.270 0.000 0.769 73 L CB -0.589 41.404 42.059 -0.110 0.000 0.908 73 L HN 0.499 nan 8.230 nan 0.000 0.438 74 A N 0.356 123.151 122.820 -0.041 0.000 1.898 74 A HA -0.188 4.137 4.320 0.008 0.000 0.216 74 A C 2.711 180.276 177.584 -0.031 0.000 1.181 74 A CA 1.864 53.887 52.037 -0.022 0.000 0.620 74 A CB -0.674 18.336 19.000 0.017 0.000 0.819 74 A HN 0.374 nan 8.150 nan 0.000 0.442 75 R N -0.546 119.942 120.500 -0.020 0.000 2.075 75 R HA 0.191 4.536 4.340 0.008 0.000 0.232 75 R C 2.546 178.830 176.300 -0.026 0.000 1.126 75 R CA 2.111 58.206 56.100 -0.008 0.000 0.963 75 R CB -1.655 28.664 30.300 0.032 0.000 0.858 75 R HN 0.853 nan 8.270 nan 0.000 0.435 76 A N 1.502 124.283 122.820 -0.065 0.000 1.858 76 A HA -0.157 4.167 4.320 0.008 0.000 0.216 76 A C 2.663 180.214 177.584 -0.055 0.000 1.190 76 A CA 2.578 54.574 52.037 -0.069 0.000 0.617 76 A CB -0.843 18.072 19.000 -0.142 0.000 0.827 76 A HN 0.893 nan 8.150 nan 0.000 0.443 77 S N 0.587 116.247 115.700 -0.067 0.000 2.389 77 S HA -0.291 4.184 4.470 0.008 0.000 0.231 77 S C 1.419 175.997 174.600 -0.036 0.000 1.052 77 S CA 1.930 60.101 58.200 -0.049 0.000 1.053 77 S CB -0.634 62.537 63.200 -0.049 0.000 0.886 77 S HN 0.719 nan 8.310 nan 0.000 0.456 78 E N 0.976 121.155 120.200 -0.034 0.000 2.479 78 E HA 0.246 4.601 4.350 0.008 0.000 0.193 78 E C 0.323 176.910 176.600 -0.022 0.000 1.049 78 E CA -0.030 56.353 56.400 -0.029 0.000 0.870 78 E CB 0.240 29.921 29.700 -0.031 0.000 0.944 78 E HN 0.397 nan 8.360 nan 0.000 0.492 79 S N 1.408 117.097 115.700 -0.019 0.000 2.488 79 S HA -0.047 4.428 4.470 0.008 0.000 0.278 79 S C 0.999 175.592 174.600 -0.011 0.000 1.259 79 S CA -0.198 57.995 58.200 -0.011 0.000 1.061 79 S CB 0.739 63.936 63.200 -0.005 0.000 0.910 79 S HN 0.269 nan 8.310 nan 0.000 0.491 80 E N 2.917 123.112 120.200 -0.009 0.000 2.338 80 E HA -0.132 4.223 4.350 0.008 0.000 0.197 80 E C 0.198 176.795 176.600 -0.006 0.000 1.007 80 E CA 0.917 57.312 56.400 -0.009 0.000 0.849 80 E CB 0.132 29.827 29.700 -0.008 0.000 0.774 80 E HN 0.714 nan 8.360 nan 0.000 0.506 81 D N 0.593 120.991 120.400 -0.003 0.000 2.346 81 D HA -0.063 4.581 4.640 0.008 0.000 0.206 81 D C 0.359 176.658 176.300 -0.000 0.000 1.001 81 D CA 0.184 54.183 54.000 -0.001 0.000 0.871 81 D CB 0.003 40.805 40.800 0.002 0.000 0.943 81 D HN 0.153 nan 8.370 nan 0.000 0.518 82 E N 1.019 121.218 120.200 -0.003 0.000 2.417 82 E HA -0.011 4.344 4.350 0.008 0.000 0.261 82 E C 0.964 177.561 176.600 -0.005 0.000 1.000 82 E CA -0.025 56.372 56.400 -0.004 0.000 0.919 82 E CB 1.043 30.735 29.700 -0.012 0.000 0.955 82 E HN -0.231 nan 8.360 nan 0.000 0.455 83 V N 3.278 123.190 119.914 -0.002 0.000 2.871 83 V HA -0.053 4.072 4.120 0.008 0.000 0.256 83 V C 0.792 176.883 176.094 -0.005 0.000 1.082 83 V CA 1.644 63.942 62.300 -0.002 0.000 1.105 83 V CB -0.393 31.430 31.823 0.001 0.000 0.713 83 V HN 0.726 nan 8.190 nan 0.000 0.473 84 D N -0.431 119.964 120.400 -0.007 0.000 2.886 84 D HA 0.204 4.849 4.640 0.008 0.000 0.355 84 D C -1.511 174.779 176.300 -0.015 0.000 1.274 84 D CA -1.822 52.172 54.000 -0.009 0.000 0.836 84 D CB 0.980 41.776 40.800 -0.006 0.000 1.109 84 D HN 0.194 nan 8.370 nan 0.000 0.488 85 P HA -0.118 nan 4.420 nan 0.000 0.221 85 P C 1.622 178.908 177.300 -0.022 0.000 1.150 85 P CA 0.229 63.316 63.100 -0.023 0.000 0.800 85 P CB 0.647 32.335 31.700 -0.020 0.000 0.787 86 L N 0.365 121.579 121.223 -0.015 0.000 2.156 86 L HA 0.135 4.480 4.340 0.008 0.000 0.208 86 L C 2.453 179.318 176.870 -0.010 0.000 1.095 86 L CA 1.955 56.788 54.840 -0.011 0.000 0.770 86 L CB -1.630 40.425 42.059 -0.007 0.000 0.914 86 L HN -0.061 nan 8.230 nan 0.000 0.439 87 G N -1.153 107.641 108.800 -0.010 0.000 2.422 87 G HA2 -0.263 3.702 3.960 0.008 0.000 0.218 87 G HA3 -0.263 3.702 3.960 0.008 0.000 0.218 87 G C 1.572 176.462 174.900 -0.017 0.000 1.146 87 G CA 1.018 46.113 45.100 -0.008 0.000 0.769 87 G HN 0.523 nan 8.290 nan 0.000 0.547 88 C N 0.098 119.379 119.300 -0.031 0.000 2.413 88 C HA -0.047 4.418 4.460 0.008 0.000 0.278 88 C C 2.772 177.735 174.990 -0.045 0.000 1.224 88 C CA 1.262 60.248 59.018 -0.052 0.000 1.732 88 C CB -0.988 26.709 27.740 -0.072 0.000 2.050 88 C HN 0.564 nan 8.230 nan 0.000 0.463 89 M N 0.773 120.352 119.600 -0.035 0.000 2.108 89 M HA -0.238 4.246 4.480 0.008 0.000 0.257 89 M C 2.422 178.710 176.300 -0.020 0.000 1.071 89 M CA 1.929 57.212 55.300 -0.029 0.000 1.093 89 M CB -0.434 32.156 32.600 -0.016 0.000 1.345 89 M HN 0.342 nan 8.290 nan 0.000 0.403 90 R N 0.263 120.760 120.500 -0.005 0.000 2.082 90 R HA -0.185 4.160 4.340 0.008 0.000 0.234 90 R C 2.373 178.679 176.300 0.010 0.000 1.136 90 R CA 2.671 58.779 56.100 0.014 0.000 0.935 90 R CB -0.512 29.799 30.300 0.019 0.000 0.842 90 R HN 0.434 nan 8.270 nan 0.000 0.430 91 K N 1.081 121.481 120.400 0.001 0.000 2.148 91 K HA -0.072 4.253 4.320 0.008 0.000 0.204 91 K C 2.009 178.604 176.600 -0.009 0.000 1.050 91 K CA 1.420 57.710 56.287 0.006 0.000 0.942 91 K CB -0.981 31.523 32.500 0.007 0.000 0.724 91 K HN 0.399 nan 8.250 nan 0.000 0.446 92 L N 0.059 121.259 121.223 -0.037 0.000 2.012 92 L HA -0.115 4.229 4.340 0.008 0.000 0.210 92 L C 2.432 179.203 176.870 -0.164 0.000 1.073 92 L CA 1.533 56.331 54.840 -0.071 0.000 0.748 92 L CB -0.117 41.891 42.059 -0.086 0.000 0.891 92 L HN 0.402 nan 8.230 nan 0.000 0.431 93 L N -1.067 120.060 121.223 -0.160 0.000 2.291 93 L HA -0.163 4.182 4.340 0.008 0.000 0.214 93 L C 2.286 179.027 176.870 -0.215 0.000 1.120 93 L CA 0.019 54.682 54.840 -0.295 0.000 0.799 93 L CB -0.414 41.557 42.059 -0.148 0.000 0.925 93 L HN 0.300 nan 8.230 nan 0.000 0.446 94 L N -0.132 121.076 121.223 -0.024 0.000 2.072 94 L HA -0.174 4.171 4.340 0.008 0.000 0.205 94 L C 2.509 179.402 176.870 0.039 0.000 1.079 94 L CA 1.693 56.578 54.840 0.075 0.000 0.752 94 L CB -0.983 41.118 42.059 0.071 0.000 0.906 94 L HN 0.358 nan 8.230 nan 0.000 0.436 95 Q N -1.212 118.593 119.800 0.008 0.000 2.230 95 Q HA -0.102 4.243 4.340 0.008 0.000 0.202 95 Q C 2.141 178.196 176.000 0.090 0.000 0.963 95 Q CA 0.819 56.673 55.803 0.084 0.000 0.866 95 Q CB 0.330 29.170 28.738 0.170 0.000 0.931 95 Q HN 0.295 nan 8.270 nan 0.000 0.452 96 V N 0.274 120.066 119.914 -0.203 0.000 2.270 96 V HA -0.224 3.901 4.120 0.008 0.000 0.245 96 V C 1.759 177.712 176.094 -0.235 0.000 1.043 96 V CA 1.660 63.722 62.300 -0.397 0.000 1.014 96 V CB -0.529 30.833 31.823 -0.768 0.000 0.645 96 V HN 0.359 nan 8.190 nan 0.000 0.447 97 F N 0.338 120.219 119.950 -0.114 0.000 2.259 97 F HA -0.022 4.509 4.527 0.007 0.000 0.298 97 F C 2.340 178.035 175.800 -0.175 0.000 1.088 97 F CA 0.715 58.604 58.000 -0.184 0.000 1.358 97 F CB -0.967 37.928 39.000 -0.175 0.000 1.040 97 F HN 0.160 nan 8.300 nan 0.000 0.505 98 N N 0.450 119.202 118.700 0.088 0.000 2.084 98 N HA -0.203 4.542 4.740 0.008 0.000 0.190 98 N C 2.023 177.543 175.510 0.016 0.000 1.030 98 N CA 1.381 54.455 53.050 0.040 0.000 0.849 98 N CB -0.423 38.097 38.487 0.056 0.000 1.012 98 N HN 0.413 nan 8.380 nan 0.000 0.423 99 E N 0.861 121.085 120.200 0.041 0.000 2.072 99 E HA -0.095 4.259 4.350 0.008 0.000 0.191 99 E C 2.217 178.830 176.600 0.022 0.000 0.985 99 E CA 0.332 56.757 56.400 0.042 0.000 0.801 99 E CB -0.084 29.668 29.700 0.086 0.000 0.750 99 E HN 0.239 nan 8.360 nan 0.000 0.452 100 L N 0.586 121.806 121.223 -0.004 0.000 1.997 100 L HA -0.261 4.084 4.340 0.008 0.000 0.216 100 L C 2.466 179.271 176.870 -0.108 0.000 1.074 100 L CA 1.632 56.442 54.840 -0.051 0.000 0.763 100 L CB -0.277 41.699 42.059 -0.139 0.000 0.890 100 L HN 0.188 nan 8.230 nan 0.000 0.434 101 V N -0.695 119.091 119.914 -0.213 0.000 2.407 101 V HA -0.244 3.881 4.120 0.008 0.000 0.245 101 V C 2.219 178.339 176.094 0.044 0.000 1.041 101 V CA 1.377 63.589 62.300 -0.146 0.000 1.040 101 V CB -0.335 31.367 31.823 -0.201 0.000 0.671 101 V HN 0.353 nan 8.190 nan 0.000 0.455 102 L N -0.388 120.847 121.223 0.019 0.000 2.102 102 L HA 0.107 4.451 4.340 0.008 0.000 0.202 102 L C 1.028 177.922 176.870 0.041 0.000 1.076 102 L CA 0.837 55.698 54.840 0.035 0.000 0.761 102 L CB -0.203 41.869 42.059 0.022 0.000 0.921 102 L HN 0.300 nan 8.230 nan 0.000 0.444 103 D N 0.459 120.882 120.400 0.038 0.000 2.411 103 D HA 0.259 4.904 4.640 0.008 0.000 0.225 103 D C 0.940 177.265 176.300 0.042 0.000 1.156 103 D CA 0.158 54.176 54.000 0.030 0.000 0.874 103 D CB 1.687 42.499 40.800 0.020 0.000 1.034 103 D HN 0.134 nan 8.370 nan 0.000 0.502 104 A N 4.645 127.482 122.820 0.028 0.000 1.958 104 A HA -0.258 4.067 4.320 0.008 0.000 0.221 104 A C 2.112 179.690 177.584 -0.010 0.000 1.178 104 A CA 1.750 53.793 52.037 0.009 0.000 0.642 104 A CB -0.286 18.699 19.000 -0.024 0.000 0.816 104 A HN 0.563 nan 8.150 nan 0.000 0.453 105 R N -0.676 119.818 120.500 -0.009 0.000 2.070 105 R HA -0.088 4.256 4.340 0.008 0.000 0.233 105 R C 2.260 178.573 176.300 0.021 0.000 1.137 105 R CA 2.434 58.527 56.100 -0.010 0.000 0.945 105 R CB -1.128 29.165 30.300 -0.011 0.000 0.845 105 R HN 0.451 nan 8.270 nan 0.000 0.430 106 T N 0.608 115.183 114.554 0.035 0.000 2.720 106 T HA -0.180 4.175 4.350 0.008 0.000 0.268 106 T C 1.755 176.514 174.700 0.099 0.000 1.037 106 T CA 1.624 63.760 62.100 0.060 0.000 1.144 106 T CB -0.299 68.604 68.868 0.059 0.000 0.864 106 T HN 0.299 nan 8.240 nan 0.000 0.444 107 R N 0.805 121.377 120.500 0.120 0.000 2.081 107 R HA -0.037 4.308 4.340 0.008 0.000 0.235 107 R C 2.572 178.980 176.300 0.179 0.000 1.131 107 R CA 1.257 57.472 56.100 0.192 0.000 0.960 107 R CB -0.083 30.363 30.300 0.245 0.000 0.856 107 R HN 0.329 nan 8.270 nan 0.000 0.436 108 R N 0.091 120.655 120.500 0.107 0.000 2.066 108 R HA -0.052 4.293 4.340 0.008 0.000 0.232 108 R C 2.393 178.834 176.300 0.235 0.000 1.131 108 R CA 1.604 57.791 56.100 0.145 0.000 0.955 108 R CB -0.317 29.910 30.300 -0.122 0.000 0.851 108 R HN 0.284 nan 8.270 nan 0.000 0.432 109 I N 0.976 121.634 120.570 0.146 0.000 2.361 109 I HA -0.270 3.905 4.170 0.008 0.000 0.251 109 I C 1.477 177.680 176.117 0.144 0.000 1.133 109 I CA 1.320 62.702 61.300 0.137 0.000 1.413 109 I CB -0.305 37.746 38.000 0.084 0.000 1.073 109 I HN 0.211 nan 8.210 nan 0.000 0.424 110 N N 0.357 119.154 118.700 0.162 0.000 2.171 110 N HA -0.204 4.541 4.740 0.008 0.000 0.184 110 N C 1.787 177.422 175.510 0.208 0.000 1.021 110 N CA 0.825 54.002 53.050 0.211 0.000 0.854 110 N CB -0.020 38.571 38.487 0.173 0.000 0.994 110 N HN 0.211 nan 8.380 nan 0.000 0.426 111 E N 1.052 121.365 120.200 0.188 0.000 2.077 111 E HA -0.103 4.252 4.350 0.008 0.000 0.193 111 E C 1.638 178.297 176.600 0.099 0.000 0.989 111 E CA 1.093 57.590 56.400 0.163 0.000 0.800 111 E CB -0.245 29.634 29.700 0.297 0.000 0.746 111 E HN 0.346 nan 8.360 nan 0.000 0.452 112 I N 0.165 120.819 120.570 0.141 0.000 2.099 112 I HA -0.291 3.883 4.170 0.008 0.000 0.239 112 I C 2.321 178.427 176.117 -0.019 0.000 1.066 112 I CA 0.840 62.183 61.300 0.072 0.000 1.324 112 I CB -0.428 37.661 38.000 0.147 0.000 1.037 112 I HN 0.233 nan 8.210 nan 0.000 0.401 113 L N 0.418 121.638 121.223 -0.004 0.000 2.021 113 L HA -0.308 4.036 4.340 0.008 0.000 0.215 113 L C 2.672 179.402 176.870 -0.234 0.000 1.074 113 L CA 2.222 57.004 54.840 -0.096 0.000 0.760 113 L CB -1.435 40.586 42.059 -0.063 0.000 0.889 113 L HN 0.459 nan 8.230 nan 0.000 0.433 114 H N -2.346 116.593 119.070 -0.218 0.000 2.431 114 H HA 0.025 4.585 4.556 0.007 0.000 0.295 114 H C 1.305 176.377 175.328 -0.427 0.000 1.038 114 H CA 1.017 56.825 56.048 -0.401 0.000 1.360 114 H CB 0.567 29.932 29.762 -0.662 0.000 1.433 114 H HN 0.469 nan 8.280 nan 0.000 0.536 115 H N -0.500 118.578 119.070 0.014 0.000 3.360 115 H HA 0.260 4.820 4.556 0.007 0.000 0.262 115 H C 0.419 175.683 175.328 -0.106 0.000 1.149 115 H CA 0.045 56.060 56.048 -0.056 0.000 1.181 115 H CB 1.058 30.785 29.762 -0.058 0.000 1.564 115 H HN 0.182 nan 8.280 nan 0.000 0.565 116 K N 0.291 120.673 120.400 -0.030 0.000 2.826 116 K HA 0.296 4.620 4.320 0.008 0.000 0.206 116 K C -0.709 175.809 176.600 -0.136 0.000 1.116 116 K CA 0.031 56.272 56.287 -0.077 0.000 1.045 116 K CB 1.104 33.562 32.500 -0.070 0.000 0.758 116 K HN -0.037 nan 8.250 nan 0.000 0.465 117 C N 2.227 121.421 119.300 -0.178 0.000 3.123 117 C HA 0.227 4.692 4.460 0.008 0.000 0.284 117 C C -0.522 174.287 174.990 -0.301 0.000 1.076 117 C CA -0.664 58.217 59.018 -0.229 0.000 1.416 117 C CB -0.389 27.216 27.740 -0.224 0.000 1.841 117 C HN 0.487 nan 8.230 nan 0.000 0.501 118 E N 2.954 123.025 120.200 -0.214 0.000 2.392 118 E HA 0.169 4.523 4.350 0.008 0.000 0.264 118 E C -0.736 175.825 176.600 -0.065 0.000 1.024 118 E CA 0.358 56.635 56.400 -0.205 0.000 0.903 118 E CB 0.829 30.473 29.700 -0.093 0.000 0.963 118 E HN 0.637 nan 8.360 nan 0.000 0.432 119 F N 1.926 121.849 119.950 -0.045 0.000 2.371 119 F HA 0.192 4.724 4.527 0.008 0.000 0.363 119 F C 0.636 176.419 175.800 -0.028 0.000 1.122 119 F CA -0.771 57.206 58.000 -0.039 0.000 1.129 119 F CB 1.028 40.008 39.000 -0.033 0.000 1.173 119 F HN 0.305 nan 8.300 nan 0.000 0.489 120 T N -1.280 113.372 114.554 0.164 0.000 2.841 120 T HA 0.179 4.534 4.350 0.008 0.000 0.283 120 T C 0.323 175.054 174.700 0.053 0.000 1.000 120 T CA -0.948 61.200 62.100 0.081 0.000 0.977 120 T CB 1.808 70.707 68.868 0.051 0.000 0.979 120 T HN 0.343 nan 8.240 nan 0.000 0.446 121 D N 0.902 121.323 120.400 0.035 0.000 2.393 121 D HA -0.094 4.551 4.640 0.008 0.000 0.220 121 D C 1.313 177.621 176.300 0.014 0.000 0.974 121 D CA 0.860 54.870 54.000 0.016 0.000 0.931 121 D CB -0.038 40.769 40.800 0.012 0.000 0.889 121 D HN 0.779 nan 8.370 nan 0.000 0.512 122 D N -1.580 118.833 120.400 0.022 0.000 2.323 122 D HA 0.004 4.649 4.640 0.008 0.000 0.209 122 D C 1.651 177.964 176.300 0.022 0.000 0.973 122 D CA 0.788 54.801 54.000 0.022 0.000 0.874 122 D CB 0.350 41.165 40.800 0.026 0.000 0.930 122 D HN 0.161 nan 8.370 nan 0.000 0.521 123 M N -2.429 117.184 119.600 0.021 0.000 2.893 123 M HA 0.128 4.613 4.480 0.008 0.000 0.201 123 M C 1.186 177.485 176.300 -0.002 0.000 1.926 123 M CA 0.158 55.467 55.300 0.016 0.000 1.302 123 M CB 1.007 33.621 32.600 0.023 0.000 1.249 123 M HN 0.069 nan 8.290 nan 0.000 0.599 124 C N -0.264 119.025 119.300 -0.018 0.000 5.924 124 C HA -0.184 4.281 4.460 0.008 0.000 0.315 124 C C 2.402 177.342 174.990 -0.083 0.000 2.308 124 C CA 1.446 60.432 59.018 -0.054 0.000 2.077 124 C CB -1.601 26.117 27.740 -0.036 0.000 3.128 124 C HN 0.763 nan 8.230 nan 0.000 0.349 125 E N -0.222 119.950 120.200 -0.047 0.000 2.358 125 E HA 0.205 4.560 4.350 0.008 0.000 0.195 125 E C 1.220 177.783 176.600 -0.062 0.000 1.010 125 E CA 1.294 57.666 56.400 -0.046 0.000 0.856 125 E CB -0.345 29.348 29.700 -0.011 0.000 0.795 125 E HN 0.757 nan 8.360 nan 0.000 0.504 126 I N -0.268 120.271 120.570 -0.052 0.000 2.233 126 I HA -0.133 4.042 4.170 0.008 0.000 0.243 126 I C 2.853 178.840 176.117 -0.216 0.000 1.093 126 I CA 1.474 62.756 61.300 -0.030 0.000 1.380 126 I CB -0.116 37.940 38.000 0.093 0.000 1.067 126 I HN 0.216 nan 8.210 nan 0.000 0.413 127 R N 1.014 121.202 120.500 -0.521 0.000 2.073 127 R HA -0.204 4.141 4.340 0.008 0.000 0.234 127 R C 2.321 178.301 176.300 -0.534 0.000 1.134 127 R CA 1.661 57.106 56.100 -1.091 0.000 0.952 127 R CB -0.168 29.544 30.300 -0.980 0.000 0.850 127 R HN 0.395 nan 8.270 nan 0.000 0.433 128 Q N 0.103 119.723 119.800 -0.301 0.000 2.045 128 Q HA -0.289 4.055 4.340 0.008 0.000 0.206 128 Q C 2.244 178.162 176.000 -0.137 0.000 0.991 128 Q CA 2.121 57.817 55.803 -0.178 0.000 0.851 128 Q CB -0.205 28.466 28.738 -0.112 0.000 0.911 128 Q HN 0.309 nan 8.270 nan 0.000 0.418 129 Q N 0.602 120.338 119.800 -0.108 0.000 2.062 129 Q HA -0.258 4.087 4.340 0.008 0.000 0.209 129 Q C 1.997 177.967 176.000 -0.050 0.000 0.996 129 Q CA 2.126 57.896 55.803 -0.054 0.000 0.859 129 Q CB -0.166 28.555 28.738 -0.028 0.000 0.920 129 Q HN 0.149 nan 8.270 nan 0.000 0.415 130 R N -0.184 120.262 120.500 -0.090 0.000 2.081 130 R HA -0.136 4.209 4.340 0.008 0.000 0.235 130 R C 2.154 178.417 176.300 -0.062 0.000 1.131 130 R CA 1.976 58.046 56.100 -0.049 0.000 0.960 130 R CB -0.201 30.073 30.300 -0.044 0.000 0.856 130 R HN 0.401 nan 8.270 nan 0.000 0.436 131 Q N -0.592 119.132 119.800 -0.126 0.000 2.061 131 Q HA -0.160 4.185 4.340 0.008 0.000 0.204 131 Q C 2.202 178.152 176.000 -0.082 0.000 0.984 131 Q CA 2.133 57.870 55.803 -0.110 0.000 0.846 131 Q CB -0.097 28.563 28.738 -0.130 0.000 0.902 131 Q HN 0.313 nan 8.270 nan 0.000 0.421 132 S N 0.811 116.472 115.700 -0.065 0.000 2.353 132 S HA -0.227 4.247 4.470 0.008 0.000 0.222 132 S C 2.120 176.705 174.600 -0.025 0.000 1.035 132 S CA 1.071 59.246 58.200 -0.041 0.000 1.025 132 S CB -0.524 62.660 63.200 -0.028 0.000 0.902 132 S HN 0.540 nan 8.310 nan 0.000 0.440 133 A N 1.191 124.012 122.820 0.002 0.000 1.903 133 A HA -0.156 4.169 4.320 0.008 0.000 0.219 133 A C 2.360 179.953 177.584 0.014 0.000 1.191 133 A CA 2.173 54.234 52.037 0.041 0.000 0.638 133 A CB -1.103 17.958 19.000 0.101 0.000 0.823 133 A HN 0.375 nan 8.150 nan 0.000 0.451 134 V N -0.408 119.490 119.914 -0.028 0.000 2.453 134 V HA -0.181 3.944 4.120 0.008 0.000 0.247 134 V C 2.518 178.511 176.094 -0.169 0.000 1.048 134 V CA 1.663 63.877 62.300 -0.143 0.000 1.049 134 V CB -0.728 30.953 31.823 -0.237 0.000 0.672 134 V HN 0.538 nan 8.190 nan 0.000 0.457 135 L N -0.157 120.999 121.223 -0.112 0.000 2.046 135 L HA -0.202 4.143 4.340 0.008 0.000 0.208 135 L C 2.275 179.144 176.870 -0.003 0.000 1.077 135 L CA 1.820 56.621 54.840 -0.064 0.000 0.747 135 L CB -0.618 41.402 42.059 -0.065 0.000 0.896 135 L HN 0.325 nan 8.230 nan 0.000 0.432 136 D N -0.849 119.538 120.400 -0.023 0.000 2.088 136 D HA -0.254 4.391 4.640 0.008 0.000 0.191 136 D C 2.252 178.536 176.300 -0.026 0.000 0.992 136 D CA 1.605 55.589 54.000 -0.026 0.000 0.831 136 D CB -0.384 40.390 40.800 -0.044 0.000 0.973 136 D HN 0.341 nan 8.370 nan 0.000 0.447 137 C N 0.242 119.527 119.300 -0.026 0.000 2.375 137 C HA -0.271 4.194 4.460 0.008 0.000 0.274 137 C C 2.594 177.598 174.990 0.024 0.000 1.190 137 C CA 1.861 60.884 59.018 0.009 0.000 1.775 137 C CB -1.338 26.464 27.740 0.103 0.000 2.067 137 C HN 0.468 nan 8.230 nan 0.000 0.463 138 H N 0.637 119.645 119.070 -0.104 0.000 2.265 138 H HA -0.179 4.381 4.556 0.008 0.000 0.295 138 H C 2.213 177.511 175.328 -0.050 0.000 1.084 138 H CA 2.673 58.663 56.048 -0.096 0.000 1.261 138 H CB -0.370 29.301 29.762 -0.152 0.000 1.360 138 H HN 0.442 nan 8.280 nan 0.000 0.487 139 K N -0.492 119.871 120.400 -0.062 0.000 2.015 139 K HA -0.173 4.152 4.320 0.008 0.000 0.220 139 K C 2.488 179.012 176.600 -0.127 0.000 1.055 139 K CA 1.993 58.221 56.287 -0.099 0.000 0.951 139 K CB -1.082 31.399 32.500 -0.032 0.000 0.725 139 K HN 0.487 nan 8.250 nan 0.000 0.449 140 G N 0.519 109.269 108.800 -0.084 0.000 2.476 140 G HA2 -0.264 3.701 3.960 0.008 0.000 0.218 140 G HA3 -0.264 3.701 3.960 0.008 0.000 0.218 140 G C 1.530 176.381 174.900 -0.081 0.000 1.164 140 G CA 1.502 46.559 45.100 -0.071 0.000 0.768 140 G HN 0.364 nan 8.290 nan 0.000 0.560 141 I N 0.906 121.425 120.570 -0.085 0.000 2.423 141 I HA -0.149 4.025 4.170 0.008 0.000 0.254 141 I C 2.880 178.929 176.117 -0.113 0.000 1.151 141 I CA 1.296 62.555 61.300 -0.069 0.000 1.421 141 I CB -0.425 37.569 38.000 -0.010 0.000 1.079 141 I HN 0.084 nan 8.210 nan 0.000 0.431 142 T N 1.263 115.693 114.554 -0.207 0.000 2.668 142 T HA -0.066 4.289 4.350 0.008 0.000 0.262 142 T C 1.968 176.606 174.700 -0.103 0.000 1.045 142 T CA 1.154 63.139 62.100 -0.190 0.000 1.152 142 T CB -0.299 68.398 68.868 -0.283 0.000 0.864 142 T HN 0.210 nan 8.240 nan 0.000 0.419 143 L N 0.995 122.164 121.223 -0.091 0.000 1.971 143 L HA -0.227 4.117 4.340 0.008 0.000 0.215 143 L C 3.121 179.964 176.870 -0.046 0.000 1.072 143 L CA 1.718 56.524 54.840 -0.057 0.000 0.758 143 L CB -1.094 40.935 42.059 -0.050 0.000 0.889 143 L HN 0.274 nan 8.230 nan 0.000 0.433 144 A N 0.431 123.223 122.820 -0.047 0.000 1.870 144 A HA -0.271 4.053 4.320 0.008 0.000 0.219 144 A C 2.241 179.807 177.584 -0.031 0.000 1.224 144 A CA 2.266 54.281 52.037 -0.037 0.000 0.650 144 A CB -1.103 17.875 19.000 -0.036 0.000 0.836 144 A HN 0.410 nan 8.150 nan 0.000 0.454 145 L N -1.104 120.099 121.223 -0.033 0.000 2.079 145 L HA -0.214 4.131 4.340 0.008 0.000 0.210 145 L C 3.067 179.924 176.870 -0.022 0.000 1.081 145 L CA 1.091 55.916 54.840 -0.024 0.000 0.752 145 L CB -0.538 41.507 42.059 -0.022 0.000 0.896 145 L HN 0.490 nan 8.230 nan 0.000 0.433 146 A N 0.054 122.856 122.820 -0.029 0.000 1.969 146 A HA -0.182 4.143 4.320 0.008 0.000 0.218 146 A C 1.999 179.571 177.584 -0.019 0.000 1.169 146 A CA 1.729 53.752 52.037 -0.024 0.000 0.635 146 A CB -0.462 18.521 19.000 -0.028 0.000 0.810 146 A HN 0.425 nan 8.150 nan 0.000 0.445 147 N N 0.707 119.394 118.700 -0.020 0.000 2.142 147 N HA -0.043 4.702 4.740 0.008 0.000 0.186 147 N C 1.787 177.289 175.510 -0.014 0.000 1.023 147 N CA 1.537 54.577 53.050 -0.017 0.000 0.852 147 N CB -0.634 37.842 38.487 -0.018 0.000 0.998 147 N HN 0.429 nan 8.380 nan 0.000 0.424 148 A N 0.470 123.282 122.820 -0.014 0.000 2.070 148 A HA -0.073 4.251 4.320 0.008 0.000 0.220 148 A C 2.319 179.898 177.584 -0.009 0.000 1.159 148 A CA 1.494 53.524 52.037 -0.011 0.000 0.656 148 A CB -0.621 18.373 19.000 -0.010 0.000 0.800 148 A HN 0.210 nan 8.150 nan 0.000 0.453 149 V N -0.853 119.055 119.914 -0.010 0.000 2.500 149 V HA -0.057 4.068 4.120 0.008 0.000 0.243 149 V C 2.179 178.269 176.094 -0.007 0.000 1.039 149 V CA 1.730 64.025 62.300 -0.008 0.000 1.053 149 V CB -0.641 31.177 31.823 -0.008 0.000 0.695 149 V HN 0.549 nan 8.190 nan 0.000 0.463 150 R N -0.109 120.387 120.500 -0.008 0.000 2.154 150 R HA -0.116 4.229 4.340 0.008 0.000 0.248 150 R C 2.125 178.422 176.300 -0.006 0.000 1.155 150 R CA 1.960 58.056 56.100 -0.007 0.000 0.979 150 R CB -0.178 30.118 30.300 -0.007 0.000 0.869 150 R HN 0.497 nan 8.270 nan 0.000 0.452 151 R N -1.004 119.492 120.500 -0.006 0.000 2.427 151 R HA 0.111 4.456 4.340 0.008 0.000 0.262 151 R C 0.629 176.926 176.300 -0.005 0.000 0.943 151 R CA 0.547 56.644 56.100 -0.005 0.000 1.081 151 R CB 1.050 31.347 30.300 -0.006 0.000 1.166 151 R HN 0.350 nan 8.270 nan 0.000 0.534 152 G N 1.885 110.682 108.800 -0.005 0.000 2.225 152 G HA2 -0.332 3.632 3.960 0.008 0.000 0.267 152 G HA3 -0.332 3.632 3.960 0.008 0.000 0.267 152 G C 0.653 175.550 174.900 -0.005 0.000 1.024 152 G CA 0.471 45.568 45.100 -0.005 0.000 0.784 152 G HN 0.415 nan 8.290 nan 0.000 0.507 153 Q N -1.379 118.418 119.800 -0.005 0.000 2.302 153 Q HA 0.337 4.682 4.340 0.008 0.000 0.202 153 Q C 1.248 177.244 176.000 -0.006 0.000 0.936 153 Q CA 0.631 56.431 55.803 -0.005 0.000 0.886 153 Q CB 0.367 29.102 28.738 -0.006 0.000 0.986 153 Q HN 0.638 nan 8.270 nan 0.000 0.487 154 L N 0.613 121.833 121.223 -0.005 0.000 2.323 154 L HA 0.465 4.810 4.340 0.008 0.000 0.265 154 L C -2.326 174.541 176.870 -0.005 0.000 1.012 154 L CA -2.592 52.245 54.840 -0.005 0.000 0.820 154 L CB 1.419 43.475 42.059 -0.004 0.000 1.334 154 L HN -0.184 nan 8.230 nan 0.000 0.427 155 P HA -0.065 nan 4.420 nan 0.000 0.263 155 P C 0.588 177.886 177.300 -0.003 0.000 1.168 155 P CA 0.368 63.466 63.100 -0.003 0.000 0.759 155 P CB 0.601 32.299 31.700 -0.003 0.000 0.782 156 G N 2.134 110.933 108.800 -0.002 0.000 2.421 156 G HA2 -0.186 3.779 3.960 0.008 0.000 0.217 156 G HA3 -0.186 3.779 3.960 0.008 0.000 0.217 156 G C 1.040 175.939 174.900 -0.001 0.000 1.143 156 G CA 0.382 45.481 45.100 -0.002 0.000 0.784 156 G HN 0.403 nan 8.290 nan 0.000 0.541 157 E N -0.462 119.738 120.200 -0.000 0.000 2.437 157 E HA 0.228 4.583 4.350 0.008 0.000 0.189 157 E C 0.616 177.217 176.600 0.003 0.000 1.054 157 E CA -0.638 55.762 56.400 0.001 0.000 0.874 157 E CB -0.244 29.457 29.700 0.001 0.000 1.011 157 E HN 0.313 nan 8.360 nan 0.000 0.474 158 L N 1.503 122.728 121.223 0.002 0.000 2.559 158 L HA -0.041 4.304 4.340 0.008 0.000 0.282 158 L C 0.252 177.126 176.870 0.007 0.000 1.232 158 L CA 0.619 55.462 54.840 0.004 0.000 0.885 158 L CB 0.527 42.587 42.059 0.003 0.000 1.131 158 L HN -0.081 nan 8.230 nan 0.000 0.498 159 D N 3.829 124.236 120.400 0.012 0.000 2.336 159 D HA 0.165 4.810 4.640 0.008 0.000 0.249 159 D C 0.659 176.970 176.300 0.017 0.000 1.213 159 D CA 0.595 54.605 54.000 0.016 0.000 0.870 159 D CB 1.739 42.553 40.800 0.023 0.000 1.076 159 D HN 0.748 nan 8.370 nan 0.000 0.483 160 A N 5.151 127.976 122.820 0.009 0.000 1.873 160 A HA -0.163 4.162 4.320 0.008 0.000 0.215 160 A C 1.882 179.470 177.584 0.007 0.000 1.186 160 A CA 1.018 53.054 52.037 -0.002 0.000 0.616 160 A CB -0.172 18.816 19.000 -0.020 0.000 0.823 160 A HN 0.641 nan 8.150 nan 0.000 0.442 161 E N -0.027 120.190 120.200 0.028 0.000 2.031 161 E HA -0.193 4.161 4.350 0.008 0.000 0.193 161 E C 2.227 178.914 176.600 0.144 0.000 0.994 161 E CA 1.204 57.658 56.400 0.090 0.000 0.800 161 E CB -0.376 29.397 29.700 0.120 0.000 0.752 161 E HN 0.568 nan 8.360 nan 0.000 0.447 162 R N 0.497 121.053 120.500 0.093 0.000 2.120 162 R HA -0.044 4.300 4.340 0.008 0.000 0.234 162 R C 2.336 178.690 176.300 0.089 0.000 1.123 162 R CA 0.993 57.145 56.100 0.086 0.000 0.975 162 R CB -0.260 30.074 30.300 0.056 0.000 0.866 162 R HN 0.111 nan 8.270 nan 0.000 0.446 163 A N 1.089 123.951 122.820 0.070 0.000 1.930 163 A HA -0.056 4.269 4.320 0.008 0.000 0.217 163 A C 2.318 179.955 177.584 0.088 0.000 1.175 163 A CA 1.515 53.590 52.037 0.063 0.000 0.627 163 A CB -0.421 18.600 19.000 0.036 0.000 0.815 163 A HN 0.373 nan 8.150 nan 0.000 0.443 164 A N -0.574 122.300 122.820 0.090 0.000 1.930 164 A HA 0.067 4.391 4.320 0.008 0.000 0.217 164 A C 2.197 179.917 177.584 0.225 0.000 1.175 164 A CA 1.602 53.702 52.037 0.104 0.000 0.627 164 A CB -0.774 18.195 19.000 -0.051 0.000 0.815 164 A HN 0.336 nan 8.150 nan 0.000 0.443 165 V N -0.039 120.022 119.914 0.246 0.000 2.295 165 V HA -0.243 3.881 4.120 0.008 0.000 0.246 165 V C 3.076 179.313 176.094 0.239 0.000 1.049 165 V CA 1.887 64.326 62.300 0.231 0.000 1.024 165 V CB -1.285 30.616 31.823 0.131 0.000 0.648 165 V HN 0.604 nan 8.190 nan 0.000 0.447 166 A N 0.054 122.981 122.820 0.178 0.000 1.892 166 A HA -0.333 3.992 4.320 0.008 0.000 0.218 166 A C 2.242 179.949 177.584 0.204 0.000 1.188 166 A CA 2.770 54.904 52.037 0.162 0.000 0.631 166 A CB -0.566 18.497 19.000 0.104 0.000 0.822 166 A HN 0.592 nan 8.150 nan 0.000 0.447 167 M N -1.739 117.981 119.600 0.200 0.000 2.077 167 M HA -0.042 4.442 4.480 0.008 0.000 0.261 167 M C 1.962 178.421 176.300 0.265 0.000 1.070 167 M CA 2.312 57.746 55.300 0.222 0.000 1.125 167 M CB -0.522 32.174 32.600 0.160 0.000 1.339 167 M HN 0.350 nan 8.290 nan 0.000 0.409 168 F N 1.087 121.123 119.950 0.143 0.000 2.065 168 F HA -0.219 4.312 4.527 0.007 0.000 0.298 168 F C 2.193 178.075 175.800 0.136 0.000 1.112 168 F CA 2.342 60.418 58.000 0.126 0.000 1.212 168 F CB -0.873 38.199 39.000 0.121 0.000 0.975 168 F HN 0.300 nan 8.300 nan 0.000 0.476 169 A N -0.405 122.615 122.820 0.332 0.000 1.865 169 A HA -0.299 4.026 4.320 0.008 0.000 0.217 169 A C 2.128 179.782 177.584 0.117 0.000 1.191 169 A CA 1.870 54.041 52.037 0.222 0.000 0.623 169 A CB -1.843 17.304 19.000 0.244 0.000 0.826 169 A HN 0.677 nan 8.150 nan 0.000 0.444 170 Y N 0.734 121.071 120.300 0.063 0.000 2.128 170 Y HA -0.216 4.339 4.550 0.009 0.000 0.284 170 Y C 2.297 178.219 175.900 0.037 0.000 1.154 170 Y CA 2.168 60.303 58.100 0.059 0.000 1.149 170 Y CB -0.436 38.079 38.460 0.091 0.000 0.976 170 Y HN 0.062 nan 8.280 nan 0.000 0.505 171 V N 0.433 120.299 119.914 -0.079 0.000 2.358 171 V HA -0.254 3.871 4.120 0.008 0.000 0.246 171 V C 2.053 178.021 176.094 -0.210 0.000 1.047 171 V CA 2.162 64.388 62.300 -0.124 0.000 1.035 171 V CB -0.820 30.975 31.823 -0.047 0.000 0.658 171 V HN 0.431 nan 8.190 nan 0.000 0.452 172 D N 0.677 120.881 120.400 -0.328 0.000 2.097 172 D HA -0.120 4.525 4.640 0.008 0.000 0.195 172 D C 2.190 178.417 176.300 -0.121 0.000 0.989 172 D CA 1.606 55.450 54.000 -0.260 0.000 0.827 172 D CB -0.439 40.120 40.800 -0.400 0.000 0.966 172 D HN 0.339 nan 8.370 nan 0.000 0.456 173 G N -0.133 108.600 108.800 -0.112 0.000 2.443 173 G HA2 -0.186 3.779 3.960 0.008 0.000 0.219 173 G HA3 -0.186 3.779 3.960 0.008 0.000 0.219 173 G C 1.480 176.276 174.900 -0.172 0.000 1.131 173 G CA 0.714 45.763 45.100 -0.086 0.000 0.775 173 G HN 0.312 nan 8.290 nan 0.000 0.547 174 L N 0.665 121.708 121.223 -0.299 0.000 2.044 174 L HA 0.203 4.548 4.340 0.008 0.000 0.205 174 L C 2.671 179.370 176.870 -0.286 0.000 1.075 174 L CA 1.158 55.748 54.840 -0.418 0.000 0.747 174 L CB -0.480 41.144 42.059 -0.726 0.000 0.903 174 L HN 0.228 nan 8.230 nan 0.000 0.435 175 I N -0.586 119.875 120.570 -0.181 0.000 2.127 175 I HA -0.360 3.815 4.170 0.008 0.000 0.241 175 I C 2.750 178.784 176.117 -0.139 0.000 1.075 175 I CA 1.668 62.905 61.300 -0.106 0.000 1.334 175 I CB -0.389 37.543 38.000 -0.113 0.000 1.040 175 I HN 0.292 nan 8.210 nan 0.000 0.405 176 R N 0.563 120.907 120.500 -0.259 0.000 2.083 176 R HA -0.200 4.145 4.340 0.008 0.000 0.237 176 R C 2.606 178.897 176.300 -0.015 0.000 1.137 176 R CA 1.340 57.320 56.100 -0.199 0.000 0.951 176 R CB -0.173 30.073 30.300 -0.091 0.000 0.851 176 R HN 0.147 nan 8.270 nan 0.000 0.434 177 R N 0.027 120.497 120.500 -0.050 0.000 2.112 177 R HA -0.229 4.116 4.340 0.008 0.000 0.242 177 R C 1.863 178.140 176.300 -0.038 0.000 1.137 177 R CA 2.096 58.163 56.100 -0.055 0.000 0.944 177 R CB -1.039 29.192 30.300 -0.115 0.000 0.857 177 R HN 0.443 nan 8.270 nan 0.000 0.435 178 W N 1.214 122.387 121.300 -0.212 0.000 2.358 178 W HA -0.149 4.516 4.660 0.009 0.000 0.303 178 W C 1.957 178.416 176.519 -0.101 0.000 1.208 178 W CA 1.394 58.627 57.345 -0.187 0.000 1.274 178 W CB -0.468 28.845 29.460 -0.245 0.000 1.138 178 W HN 0.059 nan 8.180 nan 0.000 0.515 179 L N 0.224 121.416 121.223 -0.050 0.000 2.191 179 L HA -0.192 4.153 4.340 0.008 0.000 0.212 179 L C 2.288 179.053 176.870 -0.176 0.000 1.103 179 L CA 0.857 55.603 54.840 -0.157 0.000 0.769 179 L CB -0.871 41.232 42.059 0.074 0.000 0.908 179 L HN 0.144 nan 8.230 nan 0.000 0.438 180 L N -0.888 120.254 121.223 -0.135 0.000 2.168 180 L HA 0.129 4.473 4.340 0.008 0.000 0.203 180 L C 0.642 177.385 176.870 -0.212 0.000 1.078 180 L CA 1.456 56.181 54.840 -0.191 0.000 0.780 180 L CB 0.379 42.348 42.059 -0.149 0.000 0.939 180 L HN 0.040 nan 8.230 nan 0.000 0.451 181 L N 1.060 122.155 121.223 -0.213 0.000 2.480 181 L HA 0.330 4.675 4.340 0.008 0.000 0.253 181 L C -1.770 174.945 176.870 -0.258 0.000 1.324 181 L CA -1.033 53.690 54.840 -0.196 0.000 0.916 181 L CB 1.219 43.207 42.059 -0.119 0.000 1.160 181 L HN -0.066 nan 8.230 nan 0.000 0.503 182 P HA -0.139 nan 4.420 nan 0.000 0.218 182 P C 0.397 177.596 177.300 -0.168 0.000 1.149 182 P CA 1.139 63.833 63.100 -0.677 0.000 0.817 182 P CB 0.315 31.445 31.700 -0.950 0.000 0.785 183 D N -0.361 119.971 120.400 -0.113 0.000 2.332 183 D HA -0.020 4.624 4.640 0.008 0.000 0.244 183 D C 1.336 177.646 176.300 0.017 0.000 1.136 183 D CA 0.696 54.688 54.000 -0.013 0.000 0.884 183 D CB -0.249 40.535 40.800 -0.026 0.000 0.906 183 D HN 0.317 nan 8.370 nan 0.000 0.520 184 S N -1.169 114.540 115.700 0.015 0.000 2.603 184 S HA 0.228 4.703 4.470 0.008 0.000 0.232 184 S C 0.208 174.850 174.600 0.069 0.000 1.016 184 S CA -0.401 57.819 58.200 0.033 0.000 0.976 184 S CB 0.713 63.911 63.200 -0.003 0.000 0.921 184 S HN -0.091 nan 8.310 nan 0.000 0.516 185 V N 2.426 122.400 119.914 0.101 0.000 2.559 185 V HA 0.333 4.458 4.120 0.008 0.000 0.289 185 V C -1.274 174.907 176.094 0.145 0.000 1.036 185 V CA -0.710 61.631 62.300 0.069 0.000 0.887 185 V CB 1.490 33.191 31.823 -0.203 0.000 1.022 185 V HN 0.315 nan 8.190 nan 0.000 0.442 186 D N 3.797 124.322 120.400 0.209 0.000 2.489 186 D HA 0.077 4.721 4.640 0.008 0.000 0.237 186 D C 0.911 177.291 176.300 0.133 0.000 1.212 186 D CA -0.075 54.029 54.000 0.174 0.000 1.058 186 D CB 0.890 41.789 40.800 0.166 0.000 1.098 186 D HN 0.377 nan 8.370 nan 0.000 0.509 187 L N 3.667 124.837 121.223 -0.087 0.000 2.093 187 L HA -0.033 4.312 4.340 0.008 0.000 0.208 187 L C 1.775 178.554 176.870 -0.152 0.000 1.085 187 L CA 1.202 55.842 54.840 -0.334 0.000 0.755 187 L CB -0.502 41.035 42.059 -0.869 0.000 0.904 187 L HN 0.420 nan 8.230 nan 0.000 0.435 188 L N -0.984 120.184 121.223 -0.091 0.000 2.095 188 L HA 0.155 4.500 4.340 0.008 0.000 0.204 188 L C 2.302 179.190 176.870 0.032 0.000 1.080 188 L CA 1.789 56.614 54.840 -0.024 0.000 0.759 188 L CB -1.271 40.783 42.059 -0.010 0.000 0.914 188 L HN 0.239 nan 8.230 nan 0.000 0.439 189 G N -1.100 107.732 108.800 0.054 0.000 2.433 189 G HA2 -0.234 3.731 3.960 0.008 0.000 0.216 189 G HA3 -0.234 3.731 3.960 0.008 0.000 0.216 189 G C 1.140 176.077 174.900 0.062 0.000 1.186 189 G CA 0.894 46.029 45.100 0.058 0.000 0.779 189 G HN 0.446 nan 8.290 nan 0.000 0.543 190 D N 0.624 121.091 120.400 0.111 0.000 2.328 190 D HA 0.077 4.721 4.640 0.008 0.000 0.221 190 D C 2.595 178.950 176.300 0.091 0.000 1.072 190 D CA 0.072 54.112 54.000 0.067 0.000 0.850 190 D CB 0.607 41.438 40.800 0.051 0.000 0.922 190 D HN 0.238 nan 8.370 nan 0.000 0.516 191 V N 1.511 121.509 119.914 0.140 0.000 2.363 191 V HA -0.315 3.810 4.120 0.008 0.000 0.254 191 V C 2.368 178.560 176.094 0.164 0.000 1.074 191 V CA 1.691 64.096 62.300 0.175 0.000 1.069 191 V CB -0.811 31.095 31.823 0.138 0.000 0.659 191 V HN 0.303 nan 8.190 nan 0.000 0.455 192 E N 0.951 121.198 120.200 0.078 0.000 2.208 192 E HA -0.192 4.162 4.350 0.008 0.000 0.193 192 E C 2.066 178.660 176.600 -0.010 0.000 0.988 192 E CA 1.005 57.434 56.400 0.049 0.000 0.828 192 E CB -0.309 29.403 29.700 0.020 0.000 0.763 192 E HN 0.632 nan 8.360 nan 0.000 0.478 193 K N 0.456 120.780 120.400 -0.126 0.000 2.057 193 K HA -0.109 4.216 4.320 0.008 0.000 0.206 193 K C 1.903 178.327 176.600 -0.294 0.000 1.050 193 K CA 1.536 57.642 56.287 -0.301 0.000 0.935 193 K CB -0.161 32.027 32.500 -0.520 0.000 0.715 193 K HN 0.187 nan 8.250 nan 0.000 0.439 194 W N 0.376 121.670 121.300 -0.009 0.000 2.407 194 W HA -0.140 4.526 4.660 0.009 0.000 0.305 194 W C 2.049 178.674 176.519 0.177 0.000 1.196 194 W CA 0.093 57.450 57.345 0.019 0.000 1.311 194 W CB -0.588 28.720 29.460 -0.254 0.000 1.135 194 W HN -0.209 nan 8.180 nan 0.000 0.514 195 V N 0.636 120.796 119.914 0.411 0.000 2.392 195 V HA -0.312 3.813 4.120 0.008 0.000 0.249 195 V C 1.751 177.976 176.094 0.219 0.000 1.059 195 V CA 2.172 64.706 62.300 0.390 0.000 1.051 195 V CB -0.728 31.277 31.823 0.304 0.000 0.658 195 V HN 0.105 nan 8.190 nan 0.000 0.455 196 D N -0.442 120.026 120.400 0.114 0.000 2.103 196 D HA -0.095 4.550 4.640 0.008 0.000 0.199 196 D C 2.341 178.628 176.300 -0.021 0.000 0.978 196 D CA 1.670 55.684 54.000 0.023 0.000 0.829 196 D CB -0.424 40.361 40.800 -0.026 0.000 0.981 196 D HN 0.369 nan 8.370 nan 0.000 0.464 197 T N -0.176 114.354 114.554 -0.040 0.000 2.685 197 T HA -0.165 4.190 4.350 0.008 0.000 0.268 197 T C 1.880 176.422 174.700 -0.264 0.000 1.034 197 T CA 1.671 63.697 62.100 -0.123 0.000 1.149 197 T CB -0.662 68.162 68.868 -0.074 0.000 0.860 197 T HN 0.265 nan 8.240 nan 0.000 0.449 198 G N 0.803 109.414 108.800 -0.315 0.000 2.394 198 G HA2 -0.025 3.939 3.960 0.008 0.000 0.215 198 G HA3 -0.025 3.939 3.960 0.008 0.000 0.215 198 G C 1.516 176.314 174.900 -0.170 0.000 1.165 198 G CA 0.179 44.974 45.100 -0.509 0.000 0.784 198 G HN 0.438 nan 8.290 nan 0.000 0.535 199 L N 0.606 121.801 121.223 -0.047 0.000 2.083 199 L HA -0.071 4.273 4.340 0.008 0.000 0.209 199 L C 2.490 179.335 176.870 -0.041 0.000 1.083 199 L CA 1.002 55.831 54.840 -0.018 0.000 0.752 199 L CB -0.366 41.701 42.059 0.012 0.000 0.899 199 L HN 0.113 nan 8.230 nan 0.000 0.433 200 D N -0.046 120.317 120.400 -0.063 0.000 2.092 200 D HA -0.279 4.366 4.640 0.008 0.000 0.193 200 D C 2.112 178.375 176.300 -0.061 0.000 0.994 200 D CA 1.520 55.484 54.000 -0.060 0.000 0.828 200 D CB -0.248 40.510 40.800 -0.069 0.000 0.963 200 D HN 0.296 nan 8.370 nan 0.000 0.450 201 M N 0.307 119.853 119.600 -0.091 0.000 2.108 201 M HA -0.230 4.255 4.480 0.008 0.000 0.257 201 M C 1.932 178.210 176.300 -0.038 0.000 1.071 201 M CA 1.512 56.769 55.300 -0.073 0.000 1.093 201 M CB -0.090 32.443 32.600 -0.111 0.000 1.345 201 M HN 0.001 nan 8.290 nan 0.000 0.403 202 L N -0.080 121.124 121.223 -0.031 0.000 2.056 202 L HA -0.173 4.171 4.340 0.008 0.000 0.207 202 L C 2.680 179.544 176.870 -0.009 0.000 1.078 202 L CA 1.633 56.468 54.840 -0.009 0.000 0.749 202 L CB -0.721 41.338 42.059 0.001 0.000 0.901 202 L HN 0.479 nan 8.230 nan 0.000 0.433 203 R N -0.050 120.441 120.500 -0.015 0.000 2.246 203 R HA 0.040 4.384 4.340 0.008 0.000 0.199 203 R C 1.551 177.843 176.300 -0.014 0.000 0.984 203 R CA 0.634 56.727 56.100 -0.013 0.000 1.015 203 R CB -0.030 30.263 30.300 -0.013 0.000 0.930 203 R HN 0.342 nan 8.270 nan 0.000 0.475 204 L N 0.029 121.241 121.223 -0.018 0.000 2.717 204 L HA 0.229 4.574 4.340 0.008 0.000 0.239 204 L C 0.742 177.604 176.870 -0.013 0.000 1.086 204 L CA -0.330 54.500 54.840 -0.017 0.000 0.897 204 L CB 0.659 42.705 42.059 -0.023 0.000 1.214 204 L HN 0.012 nan 8.230 nan 0.000 0.508 205 S N 2.335 118.027 115.700 -0.012 0.000 2.498 205 S HA 0.145 4.620 4.470 0.008 0.000 0.281 205 S C -1.325 173.274 174.600 -0.001 0.000 1.265 205 S CA -1.130 57.066 58.200 -0.006 0.000 1.071 205 S CB 0.716 63.914 63.200 -0.003 0.000 0.894 205 S HN 0.020 nan 8.310 nan 0.000 0.491 206 P HA 0.164 nan 4.420 nan 0.000 0.240 206 P C 0.916 178.220 177.300 0.006 0.000 1.190 206 P CA 0.346 63.447 63.100 0.002 0.000 0.781 206 P CB 0.013 31.714 31.700 0.001 0.000 0.931 207 A N 0.064 122.889 122.820 0.008 0.000 2.066 207 A HA 0.007 4.332 4.320 0.008 0.000 0.218 207 A C 2.025 179.618 177.584 0.015 0.000 1.157 207 A CA 0.762 52.806 52.037 0.012 0.000 0.670 207 A CB -1.330 17.678 19.000 0.014 0.000 0.804 207 A HN 0.156 nan 8.150 nan 0.000 0.453 208 L N -0.828 120.404 121.223 0.014 0.000 2.591 208 L HA 0.130 4.474 4.340 0.008 0.000 0.228 208 L C 1.017 177.895 176.870 0.014 0.000 1.133 208 L CA -0.014 54.837 54.840 0.018 0.000 0.880 208 L CB -0.081 41.989 42.059 0.018 0.000 1.033 208 L HN 0.237 nan 8.230 nan 0.000 0.450 209 R N 0.852 121.358 120.500 0.010 0.000 2.674 209 R HA 0.490 4.835 4.340 0.008 0.000 0.266 209 R C -0.384 175.921 176.300 0.008 0.000 1.016 209 R CA -0.537 55.568 56.100 0.008 0.000 1.062 209 R CB 1.118 31.421 30.300 0.005 0.000 1.142 209 R HN -0.108 nan 8.270 nan 0.000 0.517 210 K N 0.000 120.404 120.400 0.007 0.000 2.780 210 K HA 0.000 4.325 4.320 0.008 0.000 0.191 210 K CA 0.000 56.291 56.287 0.006 0.000 0.838 210 K CB 0.000 32.504 32.500 0.006 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543