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 3lsj_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASPRAEQKQQ TRHALMSAAR HLMESGRGFG SLSLREVTRA AGIVPAGFYR DATA SEQUENCE HFSDMDQLGL ALVAEVDETF RATLRAVRRN EXXLGGLIDA SVRIFLDAVG DATA SEQUENCE ANRSQFLFLA REQYGGSLPI RQAIASLRQR ITDDLAADLA LLNKMPHLDG DATA SEQUENCE AALDVFADLV VKTVFATLPE LIDPPAADLP PHLMPAAKIT HQLRFIMIGG DATA SEQUENCE KHWHGLP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.572 177.584 -0.020 0.000 1.274 2 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 S N 3.120 118.804 115.700 -0.026 0.000 2.528 3 S HA 0.530 4.992 4.470 -0.014 0.000 0.277 3 S C -2.068 172.513 174.600 -0.031 0.000 1.297 3 S CA -0.529 57.652 58.200 -0.032 0.000 1.052 3 S CB 0.115 63.289 63.200 -0.044 0.000 0.917 3 S HN 0.611 nan 8.310 nan 0.000 0.492 4 P HA 0.150 nan 4.420 nan 0.000 0.268 4 P C -0.317 176.966 177.300 -0.029 0.000 1.205 4 P CA -0.122 62.963 63.100 -0.025 0.000 0.771 4 P CB 0.207 31.893 31.700 -0.023 0.000 0.858 5 R N 0.656 121.143 120.500 -0.022 0.000 3.333 5 R HA -0.218 4.113 4.340 -0.014 0.000 0.256 5 R C 1.179 177.463 176.300 -0.027 0.000 1.010 5 R CA 0.396 56.484 56.100 -0.021 0.000 0.680 5 R CB -2.192 28.096 30.300 -0.019 0.000 1.102 5 R HN 0.631 nan 8.270 nan 0.000 0.440 6 A N 0.696 123.500 122.820 -0.027 0.000 1.898 6 A HA -0.195 4.117 4.320 -0.014 0.000 0.216 6 A C 1.854 179.420 177.584 -0.029 0.000 1.181 6 A CA 1.651 53.668 52.037 -0.034 0.000 0.620 6 A CB -0.112 18.870 19.000 -0.030 0.000 0.819 6 A HN 0.533 nan 8.150 nan 0.000 0.442 7 E N 0.204 120.395 120.200 -0.016 0.000 2.110 7 E HA -0.198 4.144 4.350 -0.014 0.000 0.193 7 E C 2.052 178.647 176.600 -0.009 0.000 0.988 7 E CA 1.598 57.993 56.400 -0.007 0.000 0.804 7 E CB -0.358 29.344 29.700 0.003 0.000 0.745 7 E HN 0.721 nan 8.360 nan 0.000 0.458 8 Q N 0.757 120.552 119.800 -0.008 0.000 2.079 8 Q HA -0.096 4.236 4.340 -0.014 0.000 0.200 8 Q C 2.037 178.037 176.000 -0.000 0.000 0.974 8 Q CA 1.489 57.290 55.803 -0.003 0.000 0.840 8 Q CB -0.163 28.574 28.738 -0.001 0.000 0.898 8 Q HN 0.188 nan 8.270 nan 0.000 0.430 9 K N 0.317 120.712 120.400 -0.008 0.000 2.063 9 K HA -0.279 4.033 4.320 -0.014 0.000 0.208 9 K C 2.170 178.774 176.600 0.007 0.000 1.048 9 K CA 1.504 57.802 56.287 0.018 0.000 0.928 9 K CB 0.020 32.483 32.500 -0.062 0.000 0.713 9 K HN 0.049 nan 8.250 nan 0.000 0.442 10 Q N 0.995 120.747 119.800 -0.079 0.000 2.124 10 Q HA -0.218 4.114 4.340 -0.014 0.000 0.202 10 Q C 2.071 177.892 176.000 -0.297 0.000 0.977 10 Q CA 1.893 57.565 55.803 -0.219 0.000 0.850 10 Q CB -0.173 28.477 28.738 -0.146 0.000 0.901 10 Q HN 0.469 nan 8.270 nan 0.000 0.429 11 Q N -0.924 118.820 119.800 -0.094 0.000 2.096 11 Q HA -0.173 4.158 4.340 -0.014 0.000 0.204 11 Q C 1.405 177.374 176.000 -0.051 0.000 0.982 11 Q CA 2.064 57.856 55.803 -0.018 0.000 0.850 11 Q CB -0.233 28.513 28.738 0.014 0.000 0.901 11 Q HN 0.404 nan 8.270 nan 0.000 0.422 12 T N 1.055 115.562 114.554 -0.079 0.000 2.857 12 T HA -0.096 4.246 4.350 -0.014 0.000 0.266 12 T C 1.770 176.256 174.700 -0.358 0.000 1.048 12 T CA 1.168 63.183 62.100 -0.142 0.000 1.139 12 T CB -0.225 68.615 68.868 -0.047 0.000 0.874 12 T HN 0.353 nan 8.240 nan 0.000 0.455 13 R N 0.343 120.573 120.500 -0.449 0.000 2.083 13 R HA -0.179 4.153 4.340 -0.014 0.000 0.237 13 R C 2.263 178.469 176.300 -0.158 0.000 1.137 13 R CA 1.655 57.479 56.100 -0.460 0.000 0.951 13 R CB -0.297 29.787 30.300 -0.361 0.000 0.851 13 R HN 0.446 nan 8.270 nan 0.000 0.434 14 H N -0.134 118.907 119.070 -0.048 0.000 2.423 14 H HA 0.004 4.552 4.556 -0.014 0.000 0.297 14 H C 1.962 177.275 175.328 -0.024 0.000 1.075 14 H CA 1.287 57.324 56.048 -0.018 0.000 1.342 14 H CB -0.404 29.349 29.762 -0.016 0.000 1.395 14 H HN 0.408 nan 8.280 nan 0.000 0.530 15 A N 1.180 124.038 122.820 0.064 0.000 1.877 15 A HA -0.110 4.201 4.320 -0.014 0.000 0.216 15 A C 2.686 180.286 177.584 0.027 0.000 1.186 15 A CA 1.148 53.202 52.037 0.027 0.000 0.620 15 A CB -0.933 18.066 19.000 -0.003 0.000 0.822 15 A HN 0.286 nan 8.150 nan 0.000 0.443 16 L N -1.398 119.832 121.223 0.011 0.000 2.042 16 L HA -0.255 4.077 4.340 -0.014 0.000 0.210 16 L C 2.900 179.818 176.870 0.080 0.000 1.076 16 L CA 1.851 56.733 54.840 0.069 0.000 0.749 16 L CB -0.460 41.666 42.059 0.111 0.000 0.893 16 L HN 0.422 nan 8.230 nan 0.000 0.432 17 M N -0.783 118.865 119.600 0.080 0.000 2.099 17 M HA -0.177 4.295 4.480 -0.014 0.000 0.262 17 M C 2.551 178.858 176.300 0.012 0.000 1.067 17 M CA 2.121 57.445 55.300 0.040 0.000 1.124 17 M CB -0.291 32.358 32.600 0.080 0.000 1.353 17 M HN 0.369 nan 8.290 nan 0.000 0.410 18 S N 0.148 115.865 115.700 0.028 0.000 2.461 18 S HA 0.066 4.528 4.470 -0.014 0.000 0.228 18 S C 1.966 176.595 174.600 0.048 0.000 1.005 18 S CA 0.631 58.840 58.200 0.016 0.000 0.942 18 S CB -0.367 62.835 63.200 0.003 0.000 0.776 18 S HN 0.389 nan 8.310 nan 0.000 0.514 19 A N 2.122 124.976 122.820 0.056 0.000 1.877 19 A HA 0.293 4.604 4.320 -0.014 0.000 0.216 19 A C 2.573 180.212 177.584 0.090 0.000 1.186 19 A CA 1.718 53.808 52.037 0.088 0.000 0.620 19 A CB -1.557 17.484 19.000 0.068 0.000 0.822 19 A HN 0.888 nan 8.150 nan 0.000 0.443 20 A N -0.382 122.474 122.820 0.060 0.000 1.877 20 A HA -0.174 4.138 4.320 -0.014 0.000 0.216 20 A C 2.246 179.854 177.584 0.041 0.000 1.186 20 A CA 1.580 53.648 52.037 0.052 0.000 0.620 20 A CB -0.530 18.535 19.000 0.108 0.000 0.822 20 A HN 0.520 nan 8.150 nan 0.000 0.443 21 R N -1.704 118.800 120.500 0.007 0.000 2.117 21 R HA -0.215 4.117 4.340 -0.014 0.000 0.243 21 R C 2.254 178.588 176.300 0.057 0.000 1.143 21 R CA 1.825 57.918 56.100 -0.010 0.000 0.968 21 R CB -0.498 29.775 30.300 -0.045 0.000 0.863 21 R HN 0.819 nan 8.270 nan 0.000 0.444 22 H N 0.674 119.737 119.070 -0.011 0.000 2.357 22 H HA -0.023 4.524 4.556 -0.014 0.000 0.301 22 H C 1.780 177.110 175.328 0.003 0.000 1.082 22 H CA 1.483 57.528 56.048 -0.004 0.000 1.342 22 H CB -0.239 29.520 29.762 -0.005 0.000 1.389 22 H HN 0.072 nan 8.280 nan 0.000 0.511 23 L N -0.371 120.780 121.223 -0.119 0.000 2.450 23 L HA -0.090 4.242 4.340 -0.014 0.000 0.224 23 L C 1.702 178.513 176.870 -0.098 0.000 1.149 23 L CA 0.909 55.653 54.840 -0.160 0.000 0.816 23 L CB -0.168 41.845 42.059 -0.078 0.000 0.932 23 L HN 0.401 nan 8.230 nan 0.000 0.449 24 M N -1.783 117.796 119.600 -0.036 0.000 2.356 24 M HA 0.038 4.510 4.480 -0.014 0.000 0.262 24 M C 1.385 177.698 176.300 0.023 0.000 1.097 24 M CA 0.141 55.457 55.300 0.026 0.000 0.991 24 M CB 0.398 33.065 32.600 0.112 0.000 1.450 24 M HN 0.129 nan 8.290 nan 0.000 0.495 25 E N 1.003 121.189 120.200 -0.023 0.000 2.160 25 E HA -0.149 4.193 4.350 -0.014 0.000 0.195 25 E C 1.280 177.880 176.600 -0.000 0.000 0.991 25 E CA 1.615 58.013 56.400 -0.003 0.000 0.810 25 E CB 0.088 29.777 29.700 -0.019 0.000 0.742 25 E HN 0.421 nan 8.360 nan 0.000 0.466 26 S N -1.501 114.187 115.700 -0.020 0.000 2.561 26 S HA 0.410 4.872 4.470 -0.014 0.000 0.245 26 S C 0.989 175.590 174.600 0.001 0.000 1.001 26 S CA 0.053 58.246 58.200 -0.012 0.000 1.002 26 S CB 0.921 64.104 63.200 -0.029 0.000 0.805 26 S HN 0.314 nan 8.310 nan 0.000 0.458 27 G N 1.433 110.245 108.800 0.020 0.000 2.176 27 G HA2 -0.273 3.679 3.960 -0.014 0.000 0.232 27 G HA3 -0.273 3.679 3.960 -0.014 0.000 0.232 27 G C 0.105 175.027 174.900 0.038 0.000 0.986 27 G CA -0.225 44.895 45.100 0.033 0.000 0.643 27 G HN 0.723 nan 8.290 nan 0.000 0.522 28 R N 1.228 121.745 120.500 0.028 0.000 2.522 28 R HA 0.484 4.816 4.340 -0.014 0.000 0.284 28 R C 1.282 177.627 176.300 0.075 0.000 1.032 28 R CA 0.840 56.957 56.100 0.029 0.000 1.049 28 R CB 0.126 30.425 30.300 -0.001 0.000 0.956 28 R HN 0.500 nan 8.270 nan 0.000 0.422 29 G N 3.033 111.877 108.800 0.074 0.000 2.527 29 G HA2 -0.011 3.941 3.960 -0.014 0.000 0.248 29 G HA3 -0.011 3.941 3.960 -0.014 0.000 0.248 29 G C 0.230 175.224 174.900 0.156 0.000 1.231 29 G CA -0.596 44.579 45.100 0.125 0.000 0.838 29 G HN 0.775 nan 8.290 nan 0.000 0.570 30 F N 1.809 121.829 119.950 0.117 0.000 2.171 30 F HA -0.026 4.492 4.527 -0.014 0.000 0.300 30 F C 2.442 178.283 175.800 0.068 0.000 1.090 30 F CA 2.140 60.221 58.000 0.134 0.000 1.293 30 F CB -0.199 38.955 39.000 0.257 0.000 1.013 30 F HN 0.452 nan 8.300 nan 0.000 0.486 31 G N -1.117 107.750 108.800 0.112 0.000 2.470 31 G HA2 -0.268 3.684 3.960 -0.014 0.000 0.220 31 G HA3 -0.268 3.684 3.960 -0.014 0.000 0.220 31 G C 1.612 176.464 174.900 -0.080 0.000 1.121 31 G CA 0.973 46.085 45.100 0.019 0.000 0.766 31 G HN 0.499 nan 8.290 nan 0.000 0.553 32 S N -0.409 115.241 115.700 -0.083 0.000 2.593 32 S HA 0.333 4.795 4.470 -0.014 0.000 0.217 32 S C 0.803 175.317 174.600 -0.143 0.000 0.966 32 S CA -0.531 57.617 58.200 -0.087 0.000 0.914 32 S CB -0.169 63.002 63.200 -0.047 0.000 0.776 32 S HN 0.157 nan 8.310 nan 0.000 0.523 33 L N 3.377 124.450 121.223 -0.250 0.000 2.331 33 L HA 0.388 4.720 4.340 -0.014 0.000 0.278 33 L C 0.548 177.253 176.870 -0.274 0.000 1.106 33 L CA -0.543 54.125 54.840 -0.286 0.000 0.824 33 L CB 1.032 42.833 42.059 -0.431 0.000 1.142 33 L HN 0.327 nan 8.230 nan 0.000 0.443 34 S N 2.768 118.345 115.700 -0.204 0.000 2.578 34 S HA 0.264 4.726 4.470 -0.014 0.000 0.283 34 S C 0.888 175.342 174.600 -0.242 0.000 1.195 34 S CA -0.876 57.208 58.200 -0.194 0.000 1.050 34 S CB 1.798 64.918 63.200 -0.133 0.000 1.012 34 S HN 0.703 nan 8.310 nan 0.000 0.511 35 L N 1.810 122.845 121.223 -0.312 0.000 2.051 35 L HA -0.173 4.158 4.340 -0.014 0.000 0.214 35 L C 2.849 179.540 176.870 -0.298 0.000 1.076 35 L CA 1.518 56.073 54.840 -0.475 0.000 0.758 35 L CB -0.223 41.471 42.059 -0.608 0.000 0.890 35 L HN 0.770 nan 8.230 nan 0.000 0.433 36 R N -0.318 120.069 120.500 -0.188 0.000 2.096 36 R HA -0.164 4.168 4.340 -0.014 0.000 0.235 36 R C 2.077 178.330 176.300 -0.078 0.000 1.127 36 R CA 1.711 57.746 56.100 -0.109 0.000 0.968 36 R CB -0.374 29.881 30.300 -0.074 0.000 0.861 36 R HN 0.601 nan 8.270 nan 0.000 0.440 37 E N 0.110 120.257 120.200 -0.088 0.000 2.023 37 E HA -0.168 4.174 4.350 -0.014 0.000 0.196 37 E C 2.102 178.678 176.600 -0.039 0.000 1.003 37 E CA 1.558 57.922 56.400 -0.061 0.000 0.809 37 E CB -0.111 29.542 29.700 -0.077 0.000 0.755 37 E HN 0.049 nan 8.360 nan 0.000 0.449 38 V N 1.660 121.540 119.914 -0.057 0.000 2.287 38 V HA -0.310 3.802 4.120 -0.014 0.000 0.248 38 V C 2.746 178.863 176.094 0.038 0.000 1.053 38 V CA 2.353 64.651 62.300 -0.004 0.000 1.027 38 V CB -1.229 30.596 31.823 0.004 0.000 0.646 38 V HN 0.526 nan 8.190 nan 0.000 0.447 39 T N 1.040 115.609 114.554 0.026 0.000 2.708 39 T HA -0.276 4.065 4.350 -0.014 0.000 0.266 39 T C 1.894 176.617 174.700 0.038 0.000 1.037 39 T CA 1.720 63.857 62.100 0.061 0.000 1.146 39 T CB -0.468 68.428 68.868 0.047 0.000 0.865 39 T HN 0.594 nan 8.240 nan 0.000 0.435 40 R N 2.527 123.037 120.500 0.016 0.000 2.090 40 R HA 0.338 4.669 4.340 -0.014 0.000 0.228 40 R C 2.529 178.841 176.300 0.021 0.000 1.110 40 R CA 1.389 57.499 56.100 0.016 0.000 0.973 40 R CB -1.106 29.198 30.300 0.005 0.000 0.869 40 R HN 0.394 nan 8.270 nan 0.000 0.440 41 A N 1.031 123.866 122.820 0.026 0.000 1.972 41 A HA 0.092 4.404 4.320 -0.014 0.000 0.219 41 A C 2.427 180.031 177.584 0.033 0.000 1.169 41 A CA 1.424 53.484 52.037 0.039 0.000 0.635 41 A CB -0.845 18.192 19.000 0.062 0.000 0.810 41 A HN 0.560 nan 8.150 nan 0.000 0.446 42 A N -1.676 121.166 122.820 0.036 0.000 2.119 42 A HA 0.375 4.687 4.320 -0.014 0.000 0.217 42 A C 1.821 179.417 177.584 0.021 0.000 1.153 42 A CA 1.321 53.375 52.037 0.029 0.000 0.692 42 A CB -0.923 18.100 19.000 0.040 0.000 0.799 42 A HN 1.932 nan 8.150 nan 0.000 0.458 43 G N -0.604 108.210 108.800 0.023 0.000 2.171 43 G HA2 -0.197 3.755 3.960 -0.014 0.000 0.238 43 G HA3 -0.197 3.755 3.960 -0.014 0.000 0.238 43 G C 0.053 174.969 174.900 0.026 0.000 1.039 43 G CA 0.409 45.521 45.100 0.020 0.000 0.759 43 G HN 1.398 nan 8.290 nan 0.000 0.501 44 I N -3.628 116.964 120.570 0.036 0.000 3.108 44 I HA 0.844 5.006 4.170 -0.014 0.000 0.312 44 I C 0.446 176.593 176.117 0.050 0.000 1.095 44 I CA -1.820 59.508 61.300 0.046 0.000 1.000 44 I CB 1.833 39.870 38.000 0.062 0.000 1.229 44 I HN -0.114 nan 8.210 nan 0.000 0.454 45 V N 3.881 123.827 119.914 0.055 0.000 2.637 45 V HA 0.096 4.207 4.120 -0.014 0.000 0.296 45 V C -1.230 174.905 176.094 0.069 0.000 1.046 45 V CA -0.568 61.765 62.300 0.055 0.000 1.066 45 V CB 0.728 32.584 31.823 0.056 0.000 0.968 45 V HN 0.764 nan 8.190 nan 0.000 0.483 46 P HA -0.239 nan 4.420 nan 0.000 0.218 46 P C 1.429 178.773 177.300 0.074 0.000 1.152 46 P CA 1.961 65.082 63.100 0.034 0.000 0.857 46 P CB 0.141 31.855 31.700 0.024 0.000 0.787 47 A N -0.514 122.388 122.820 0.136 0.000 2.019 47 A HA -0.035 4.276 4.320 -0.014 0.000 0.219 47 A C 2.321 180.036 177.584 0.218 0.000 1.164 47 A CA 1.737 53.915 52.037 0.235 0.000 0.644 47 A CB -1.661 17.449 19.000 0.184 0.000 0.805 47 A HN 0.309 nan 8.150 nan 0.000 0.449 48 G N -2.144 106.745 108.800 0.150 0.000 2.776 48 G HA2 -0.015 3.937 3.960 -0.014 0.000 0.209 48 G HA3 -0.015 3.937 3.960 -0.014 0.000 0.209 48 G C 1.114 176.127 174.900 0.189 0.000 1.145 48 G CA 0.640 45.826 45.100 0.143 0.000 0.791 48 G HN 0.498 nan 8.290 nan 0.000 0.530 49 F N 0.393 120.318 119.950 -0.042 0.000 2.206 49 F HA 0.081 4.600 4.527 -0.014 0.000 0.298 49 F C 2.047 177.811 175.800 -0.060 0.000 1.090 49 F CA 0.816 58.771 58.000 -0.075 0.000 1.323 49 F CB 0.131 38.938 39.000 -0.323 0.000 1.028 49 F HN 0.233 nan 8.300 nan 0.000 0.492 50 Y N 0.091 120.546 120.300 0.258 0.000 2.616 50 Y HA -0.021 4.521 4.550 -0.014 0.000 0.296 50 Y C 2.164 178.020 175.900 -0.073 0.000 1.154 50 Y CA 0.102 58.275 58.100 0.123 0.000 1.325 50 Y CB -0.409 38.142 38.460 0.152 0.000 1.007 50 Y HN -0.090 nan 8.280 nan 0.000 0.542 51 R N -0.257 120.199 120.500 -0.073 0.000 2.115 51 R HA -0.114 4.218 4.340 -0.014 0.000 0.230 51 R C 1.250 177.182 176.300 -0.614 0.000 1.111 51 R CA 1.460 57.347 56.100 -0.355 0.000 0.976 51 R CB -0.476 29.512 30.300 -0.519 0.000 0.870 51 R HN 0.574 nan 8.270 nan 0.000 0.445 52 H N -1.641 117.138 119.070 -0.486 0.000 2.481 52 H HA 0.211 4.759 4.556 -0.014 0.000 0.291 52 H C 0.114 174.762 175.328 -1.133 0.000 1.009 52 H CA 0.335 55.820 56.048 -0.939 0.000 1.282 52 H CB 0.491 29.445 29.762 -1.346 0.000 1.457 52 H HN -0.008 nan 8.280 nan 0.000 0.525 53 F N 0.771 120.547 119.950 -0.289 0.000 2.561 53 F HA 0.183 4.702 4.527 -0.013 0.000 0.313 53 F C 1.213 177.046 175.800 0.054 0.000 1.126 53 F CA -0.843 57.026 58.000 -0.217 0.000 0.918 53 F CB 1.914 40.661 39.000 -0.421 0.000 1.199 53 F HN -0.093 nan 8.300 nan 0.000 0.444 54 S N -0.341 115.577 115.700 0.363 0.000 2.453 54 S HA 0.031 4.493 4.470 -0.014 0.000 0.231 54 S C -0.092 174.845 174.600 0.561 0.000 1.005 54 S CA 1.098 59.558 58.200 0.434 0.000 0.949 54 S CB -0.697 62.652 63.200 0.248 0.000 0.774 54 S HN 0.775 nan 8.310 nan 0.000 0.510 55 D N -1.973 118.756 120.400 0.548 0.000 2.665 55 D HA 0.353 4.985 4.640 -0.014 0.000 0.287 55 D C 0.629 177.234 176.300 0.508 0.000 1.266 55 D CA -0.848 53.452 54.000 0.499 0.000 0.830 55 D CB -0.031 40.948 40.800 0.299 0.000 1.356 55 D HN -0.207 nan 8.370 nan 0.000 0.437 56 M N 0.152 119.943 119.600 0.317 0.000 2.159 56 M HA -0.076 4.396 4.480 -0.014 0.000 0.263 56 M C 0.759 177.309 176.300 0.417 0.000 1.063 56 M CA 1.493 56.973 55.300 0.301 0.000 1.110 56 M CB -1.048 31.580 32.600 0.046 0.000 1.374 56 M HN 0.525 nan 8.290 nan 0.000 0.411 57 D N 0.284 120.873 120.400 0.316 0.000 2.133 57 D HA -0.191 4.441 4.640 -0.014 0.000 0.192 57 D C 2.138 178.517 176.300 0.132 0.000 1.001 57 D CA 1.213 55.352 54.000 0.232 0.000 0.844 57 D CB -0.066 40.834 40.800 0.166 0.000 0.944 57 D HN 0.308 nan 8.370 nan 0.000 0.447 58 Q N -0.337 119.558 119.800 0.160 0.000 2.119 58 Q HA -0.089 4.243 4.340 -0.014 0.000 0.201 58 Q C 2.341 178.280 176.000 -0.101 0.000 0.972 58 Q CA 0.382 56.265 55.803 0.133 0.000 0.847 58 Q CB -0.615 28.303 28.738 0.301 0.000 0.903 58 Q HN 0.339 nan 8.270 nan 0.000 0.433 59 L N 0.575 121.557 121.223 -0.402 0.000 2.042 59 L HA -0.057 4.275 4.340 -0.014 0.000 0.210 59 L C 2.037 178.666 176.870 -0.402 0.000 1.076 59 L CA 2.404 56.718 54.840 -0.876 0.000 0.749 59 L CB -1.032 40.727 42.059 -0.500 0.000 0.893 59 L HN 0.197 nan 8.230 nan 0.000 0.432 60 G N -0.435 108.163 108.800 -0.336 0.000 2.402 60 G HA2 -0.208 3.743 3.960 -0.014 0.000 0.216 60 G HA3 -0.208 3.743 3.960 -0.014 0.000 0.216 60 G C 1.585 176.329 174.900 -0.260 0.000 1.162 60 G CA 1.010 45.679 45.100 -0.718 0.000 0.777 60 G HN 0.452 nan 8.290 nan 0.000 0.539 61 L N 0.689 121.831 121.223 -0.135 0.000 2.083 61 L HA -0.048 4.284 4.340 -0.014 0.000 0.209 61 L C 3.370 180.225 176.870 -0.024 0.000 1.083 61 L CA 0.990 55.805 54.840 -0.042 0.000 0.752 61 L CB -0.371 41.693 42.059 0.007 0.000 0.899 61 L HN 0.298 nan 8.230 nan 0.000 0.433 62 A N 0.046 122.844 122.820 -0.036 0.000 1.930 62 A HA -0.127 4.185 4.320 -0.014 0.000 0.217 62 A C 2.267 179.822 177.584 -0.049 0.000 1.175 62 A CA 1.192 53.240 52.037 0.018 0.000 0.627 62 A CB -0.599 18.487 19.000 0.142 0.000 0.815 62 A HN 0.349 nan 8.150 nan 0.000 0.443 63 L N -0.476 120.648 121.223 -0.166 0.000 2.083 63 L HA -0.174 4.158 4.340 -0.014 0.000 0.209 63 L C 2.485 179.289 176.870 -0.110 0.000 1.083 63 L CA 1.128 55.804 54.840 -0.273 0.000 0.752 63 L CB -0.516 41.117 42.059 -0.710 0.000 0.899 63 L HN 0.265 nan 8.230 nan 0.000 0.433 64 V N -0.115 119.825 119.914 0.043 0.000 2.358 64 V HA -0.212 3.900 4.120 -0.014 0.000 0.246 64 V C 2.660 178.760 176.094 0.010 0.000 1.047 64 V CA 1.622 63.975 62.300 0.089 0.000 1.035 64 V CB -0.838 31.022 31.823 0.062 0.000 0.658 64 V HN 0.467 nan 8.190 nan 0.000 0.452 65 A N -0.640 122.183 122.820 0.005 0.000 2.121 65 A HA -0.191 4.121 4.320 -0.014 0.000 0.218 65 A C 2.124 179.712 177.584 0.006 0.000 1.154 65 A CA 1.371 53.414 52.037 0.010 0.000 0.679 65 A CB -0.449 18.567 19.000 0.026 0.000 0.795 65 A HN 0.616 nan 8.150 nan 0.000 0.458 66 E N -0.349 119.844 120.200 -0.012 0.000 2.268 66 E HA -0.095 4.247 4.350 -0.014 0.000 0.195 66 E C 1.683 178.268 176.600 -0.024 0.000 0.995 66 E CA 1.113 57.500 56.400 -0.022 0.000 0.836 66 E CB -0.070 29.597 29.700 -0.055 0.000 0.763 66 E HN 0.521 nan 8.360 nan 0.000 0.491 67 V N 0.570 120.463 119.914 -0.036 0.000 2.649 67 V HA -0.164 3.948 4.120 -0.014 0.000 0.248 67 V C 1.858 177.986 176.094 0.058 0.000 1.054 67 V CA 1.602 63.891 62.300 -0.019 0.000 1.073 67 V CB -0.354 31.405 31.823 -0.106 0.000 0.699 67 V HN 0.166 nan 8.190 nan 0.000 0.463 68 D N 1.450 121.869 120.400 0.031 0.000 2.149 68 D HA -0.169 4.463 4.640 -0.014 0.000 0.198 68 D C 1.981 178.303 176.300 0.036 0.000 0.990 68 D CA 1.690 55.709 54.000 0.033 0.000 0.839 68 D CB 0.115 40.925 40.800 0.016 0.000 0.948 68 D HN 0.543 nan 8.370 nan 0.000 0.460 69 E N -0.908 119.314 120.200 0.036 0.000 2.463 69 E HA 0.182 4.524 4.350 -0.014 0.000 0.193 69 E C 1.427 178.054 176.600 0.044 0.000 1.041 69 E CA 0.911 57.331 56.400 0.032 0.000 0.879 69 E CB -0.467 29.249 29.700 0.026 0.000 0.997 69 E HN 0.533 nan 8.360 nan 0.000 0.478 70 T N -3.307 111.291 114.554 0.073 0.000 3.463 70 T HA 0.173 4.515 4.350 -0.014 0.000 0.203 70 T C 1.707 176.506 174.700 0.165 0.000 0.955 70 T CA 0.664 62.826 62.100 0.104 0.000 1.230 70 T CB -0.605 68.325 68.868 0.104 0.000 1.392 70 T HN 0.153 nan 8.240 nan 0.000 0.361 71 F N 2.544 122.525 119.950 0.052 0.000 2.126 71 F HA 0.136 4.654 4.527 -0.015 0.000 0.299 71 F C 2.750 178.597 175.800 0.078 0.000 1.096 71 F CA 1.511 59.571 58.000 0.101 0.000 1.255 71 F CB -0.412 38.687 39.000 0.165 0.000 0.997 71 F HN 0.117 nan 8.300 nan 0.000 0.479 72 R N 0.046 120.539 120.500 -0.013 0.000 2.105 72 R HA -0.167 4.165 4.340 -0.014 0.000 0.239 72 R C 2.217 178.436 176.300 -0.135 0.000 1.135 72 R CA 1.367 57.388 56.100 -0.131 0.000 0.967 72 R CB -0.546 29.741 30.300 -0.023 0.000 0.861 72 R HN 0.381 nan 8.270 nan 0.000 0.442 73 A N -0.540 122.240 122.820 -0.066 0.000 1.970 73 A HA -0.036 4.276 4.320 -0.014 0.000 0.216 73 A C 2.004 179.551 177.584 -0.062 0.000 1.170 73 A CA 1.439 53.447 52.037 -0.049 0.000 0.645 73 A CB -0.332 18.660 19.000 -0.013 0.000 0.816 73 A HN 0.393 nan 8.150 nan 0.000 0.447 74 T N 0.601 115.112 114.554 -0.072 0.000 2.821 74 T HA -0.059 4.283 4.350 -0.014 0.000 0.267 74 T C 1.772 176.408 174.700 -0.107 0.000 1.046 74 T CA 1.329 63.395 62.100 -0.057 0.000 1.139 74 T CB -0.317 68.553 68.868 0.003 0.000 0.871 74 T HN 0.355 nan 8.240 nan 0.000 0.454 75 L N 0.122 121.210 121.223 -0.225 0.000 2.056 75 L HA 0.002 4.333 4.340 -0.014 0.000 0.207 75 L C 3.036 179.837 176.870 -0.116 0.000 1.078 75 L CA 1.152 55.865 54.840 -0.211 0.000 0.749 75 L CB -0.382 41.467 42.059 -0.350 0.000 0.901 75 L HN 0.098 nan 8.230 nan 0.000 0.433 76 R N -0.155 120.283 120.500 -0.104 0.000 2.092 76 R HA -0.109 4.223 4.340 -0.014 0.000 0.231 76 R C 2.341 178.617 176.300 -0.040 0.000 1.119 76 R CA 1.285 57.349 56.100 -0.060 0.000 0.970 76 R CB -0.305 29.964 30.300 -0.051 0.000 0.864 76 R HN 0.342 nan 8.270 nan 0.000 0.440 77 A N 0.261 123.058 122.820 -0.039 0.000 1.933 77 A HA -0.119 4.193 4.320 -0.014 0.000 0.218 77 A C 2.150 179.726 177.584 -0.015 0.000 1.175 77 A CA 1.283 53.308 52.037 -0.021 0.000 0.628 77 A CB -0.504 18.487 19.000 -0.015 0.000 0.814 77 A HN 0.215 nan 8.150 nan 0.000 0.444 78 V N -0.162 119.741 119.914 -0.018 0.000 3.041 78 V HA -0.088 4.024 4.120 -0.014 0.000 0.260 78 V C 2.208 178.299 176.094 -0.004 0.000 1.105 78 V CA 1.414 63.710 62.300 -0.007 0.000 1.125 78 V CB -0.711 31.111 31.823 -0.003 0.000 0.730 78 V HN 0.562 nan 8.190 nan 0.000 0.479 79 R N -0.725 119.769 120.500 -0.009 0.000 2.299 79 R HA 0.048 4.380 4.340 -0.014 0.000 0.197 79 R C 2.150 178.449 176.300 -0.001 0.000 0.971 79 R CA 0.334 56.432 56.100 -0.003 0.000 1.030 79 R CB -0.012 30.285 30.300 -0.006 0.000 0.932 79 R HN 0.384 nan 8.270 nan 0.000 0.477 80 R N 0.227 120.725 120.500 -0.003 0.000 2.127 80 R HA 0.039 4.371 4.340 -0.014 0.000 0.217 80 R C 1.690 177.991 176.300 0.001 0.000 1.074 80 R CA 1.006 57.106 56.100 -0.001 0.000 0.991 80 R CB -0.006 30.293 30.300 -0.003 0.000 0.895 80 R HN 0.276 nan 8.270 nan 0.000 0.450 81 N N 0.609 119.311 118.700 0.003 0.000 2.244 81 N HA -0.043 4.689 4.740 -0.014 0.000 0.189 81 N C 0.386 175.900 175.510 0.007 0.000 1.047 81 N CA 0.477 53.530 53.050 0.005 0.000 0.870 81 N CB -0.483 38.007 38.487 0.006 0.000 1.041 81 N HN 0.082 nan 8.380 nan 0.000 0.448 86 G N 0.341 109.159 108.800 0.030 0.000 2.217 86 G HA2 -0.267 3.685 3.960 -0.014 0.000 0.246 86 G HA3 -0.267 3.685 3.960 -0.014 0.000 0.246 86 G C 0.839 175.757 174.900 0.029 0.000 0.990 86 G CA 0.513 45.634 45.100 0.034 0.000 0.627 86 G HN 0.757 nan 8.290 nan 0.000 0.522 87 G N 0.048 108.863 108.800 0.025 0.000 2.403 87 G HA2 0.166 4.118 3.960 -0.014 0.000 0.216 87 G HA3 0.166 4.118 3.960 -0.014 0.000 0.216 87 G C 1.614 176.527 174.900 0.023 0.000 1.154 87 G CA 1.319 46.432 45.100 0.022 0.000 0.784 87 G HN 0.541 nan 8.290 nan 0.000 0.538 88 L N 0.767 122.004 121.223 0.024 0.000 2.201 88 L HA 0.181 4.513 4.340 -0.014 0.000 0.212 88 L C 2.644 179.531 176.870 0.028 0.000 1.105 88 L CA 0.975 55.829 54.840 0.024 0.000 0.775 88 L CB -0.731 41.342 42.059 0.024 0.000 0.913 88 L HN 0.213 nan 8.230 nan 0.000 0.440 89 I N -0.454 120.134 120.570 0.030 0.000 2.113 89 I HA -0.309 3.853 4.170 -0.014 0.000 0.238 89 I C 2.166 178.300 176.117 0.028 0.000 1.070 89 I CA 1.415 62.733 61.300 0.030 0.000 1.332 89 I CB -0.340 37.680 38.000 0.034 0.000 1.044 89 I HN 0.220 nan 8.210 nan 0.000 0.402 90 D N 1.018 121.432 120.400 0.023 0.000 2.123 90 D HA -0.196 4.436 4.640 -0.014 0.000 0.196 90 D C 2.225 178.544 176.300 0.032 0.000 0.992 90 D CA 1.739 55.752 54.000 0.021 0.000 0.833 90 D CB -0.228 40.580 40.800 0.014 0.000 0.954 90 D HN 0.396 nan 8.370 nan 0.000 0.455 91 A N 0.849 123.688 122.820 0.031 0.000 1.877 91 A HA -0.146 4.165 4.320 -0.014 0.000 0.216 91 A C 2.506 180.120 177.584 0.050 0.000 1.186 91 A CA 1.821 53.880 52.037 0.036 0.000 0.620 91 A CB -0.543 18.473 19.000 0.027 0.000 0.822 91 A HN 0.151 nan 8.150 nan 0.000 0.443 92 S N -0.389 115.339 115.700 0.046 0.000 2.368 92 S HA -0.124 4.338 4.470 -0.014 0.000 0.225 92 S C 1.887 176.550 174.600 0.106 0.000 1.030 92 S CA 1.425 59.659 58.200 0.056 0.000 0.999 92 S CB -0.458 62.761 63.200 0.030 0.000 0.844 92 S HN 0.350 nan 8.310 nan 0.000 0.459 93 V N 1.963 121.933 119.914 0.094 0.000 2.295 93 V HA -0.128 3.984 4.120 -0.014 0.000 0.246 93 V C 2.541 178.737 176.094 0.169 0.000 1.049 93 V CA 1.726 64.108 62.300 0.136 0.000 1.024 93 V CB -0.615 31.256 31.823 0.081 0.000 0.648 93 V HN 0.257 nan 8.190 nan 0.000 0.447 94 R N 0.494 121.057 120.500 0.104 0.000 2.120 94 R HA -0.092 4.240 4.340 -0.014 0.000 0.234 94 R C 1.957 178.316 176.300 0.098 0.000 1.123 94 R CA 1.579 57.726 56.100 0.078 0.000 0.975 94 R CB -0.739 29.589 30.300 0.048 0.000 0.866 94 R HN 0.396 nan 8.270 nan 0.000 0.446 95 I N 0.225 120.879 120.570 0.140 0.000 2.163 95 I HA -0.273 3.889 4.170 -0.014 0.000 0.243 95 I C 2.136 178.439 176.117 0.311 0.000 1.085 95 I CA 1.337 62.755 61.300 0.197 0.000 1.347 95 I CB -1.145 36.958 38.000 0.172 0.000 1.044 95 I HN 0.126 nan 8.210 nan 0.000 0.408 96 F N 1.753 121.820 119.950 0.194 0.000 2.075 96 F HA -0.185 4.334 4.527 -0.014 0.000 0.297 96 F C 2.445 178.178 175.800 -0.112 0.000 1.113 96 F CA 1.606 59.681 58.000 0.125 0.000 1.218 96 F CB -0.504 38.582 39.000 0.144 0.000 0.984 96 F HN -0.112 nan 8.300 nan 0.000 0.472 97 L N 0.018 121.171 121.223 -0.117 0.000 2.042 97 L HA -0.244 4.088 4.340 -0.014 0.000 0.210 97 L C 2.180 178.887 176.870 -0.273 0.000 1.076 97 L CA 1.650 56.333 54.840 -0.262 0.000 0.749 97 L CB -0.881 41.144 42.059 -0.056 0.000 0.893 97 L HN 0.139 nan 8.230 nan 0.000 0.432 98 D N 0.071 120.385 120.400 -0.143 0.000 2.117 98 D HA -0.136 4.496 4.640 -0.014 0.000 0.198 98 D C 2.228 178.434 176.300 -0.157 0.000 0.982 98 D CA 1.443 55.380 54.000 -0.107 0.000 0.828 98 D CB -0.069 40.718 40.800 -0.022 0.000 0.967 98 D HN 0.291 nan 8.370 nan 0.000 0.464 99 A N 0.581 123.280 122.820 -0.202 0.000 1.908 99 A HA -0.150 4.162 4.320 -0.014 0.000 0.218 99 A C 2.510 179.805 177.584 -0.482 0.000 1.181 99 A CA 1.277 53.164 52.037 -0.249 0.000 0.627 99 A CB -0.762 18.059 19.000 -0.299 0.000 0.818 99 A HN 0.152 nan 8.150 nan 0.000 0.445 100 V N -0.143 119.239 119.914 -0.886 0.000 2.343 100 V HA -0.174 3.937 4.120 -0.014 0.000 0.247 100 V C 2.803 178.702 176.094 -0.325 0.000 1.051 100 V CA 1.928 63.749 62.300 -0.797 0.000 1.036 100 V CB -1.428 29.797 31.823 -0.997 0.000 0.654 100 V HN 0.619 nan 8.190 nan 0.000 0.451 101 G N -0.287 108.359 108.800 -0.258 0.000 2.433 101 G HA2 -0.219 3.733 3.960 -0.014 0.000 0.216 101 G HA3 -0.219 3.733 3.960 -0.014 0.000 0.216 101 G C 1.725 176.579 174.900 -0.076 0.000 1.186 101 G CA 1.013 46.033 45.100 -0.135 0.000 0.779 101 G HN 0.614 nan 8.290 nan 0.000 0.543 102 A N 0.325 123.107 122.820 -0.064 0.000 2.014 102 A HA 0.072 4.384 4.320 -0.014 0.000 0.218 102 A C 1.379 178.969 177.584 0.010 0.000 1.163 102 A CA 1.023 53.048 52.037 -0.020 0.000 0.652 102 A CB -0.053 18.943 19.000 -0.008 0.000 0.808 102 A HN 0.422 nan 8.150 nan 0.000 0.449 103 N N -0.949 117.773 118.700 0.036 0.000 2.642 103 N HA 0.123 4.854 4.740 -0.014 0.000 0.308 103 N C 0.669 176.283 175.510 0.174 0.000 1.914 103 N CA -0.259 52.856 53.050 0.109 0.000 0.893 103 N CB 0.678 39.272 38.487 0.177 0.000 1.322 103 N HN 0.402 nan 8.380 nan 0.000 0.490 104 R N 0.931 121.480 120.500 0.081 0.000 2.082 104 R HA -0.116 4.215 4.340 -0.014 0.000 0.234 104 R C 1.975 178.355 176.300 0.134 0.000 1.136 104 R CA 1.769 57.917 56.100 0.080 0.000 0.935 104 R CB -0.145 30.172 30.300 0.028 0.000 0.842 104 R HN 0.154 nan 8.270 nan 0.000 0.430 105 S N 0.142 115.900 115.700 0.097 0.000 2.400 105 S HA -0.224 4.238 4.470 -0.014 0.000 0.232 105 S C 1.935 176.611 174.600 0.127 0.000 1.025 105 S CA 1.709 59.968 58.200 0.099 0.000 0.993 105 S CB -0.162 63.076 63.200 0.062 0.000 0.808 105 S HN 0.485 nan 8.310 nan 0.000 0.478 106 Q N -0.858 118.995 119.800 0.088 0.000 2.016 106 Q HA -0.103 4.229 4.340 -0.014 0.000 0.200 106 Q C 1.746 177.794 176.000 0.079 0.000 0.978 106 Q CA 1.751 57.569 55.803 0.024 0.000 0.833 106 Q CB -0.280 28.392 28.738 -0.109 0.000 0.895 106 Q HN 0.664 nan 8.270 nan 0.000 0.427 107 F N 0.660 120.661 119.950 0.085 0.000 2.234 107 F HA -0.146 4.373 4.527 -0.013 0.000 0.299 107 F C 2.049 177.960 175.800 0.184 0.000 1.087 107 F CA 0.870 58.947 58.000 0.129 0.000 1.340 107 F CB -0.050 38.970 39.000 0.033 0.000 1.031 107 F HN 0.089 nan 8.300 nan 0.000 0.500 108 L N -1.446 119.958 121.223 0.301 0.000 2.093 108 L HA -0.204 4.127 4.340 -0.014 0.000 0.208 108 L C 2.396 179.390 176.870 0.207 0.000 1.085 108 L CA 1.198 56.164 54.840 0.211 0.000 0.755 108 L CB -0.958 41.194 42.059 0.154 0.000 0.904 108 L HN 0.144 nan 8.230 nan 0.000 0.435 109 F N 1.172 121.169 119.950 0.080 0.000 2.095 109 F HA -0.234 4.285 4.527 -0.014 0.000 0.298 109 F C 2.218 178.046 175.800 0.046 0.000 1.104 109 F CA 1.574 59.603 58.000 0.050 0.000 1.232 109 F CB -0.252 38.752 39.000 0.008 0.000 0.987 109 F HN -0.142 nan 8.300 nan 0.000 0.475 110 L N 0.186 121.419 121.223 0.018 0.000 2.012 110 L HA -0.233 4.099 4.340 -0.014 0.000 0.210 110 L C 2.867 179.783 176.870 0.076 0.000 1.073 110 L CA 1.361 56.167 54.840 -0.056 0.000 0.748 110 L CB -1.292 40.808 42.059 0.069 0.000 0.891 110 L HN 0.331 nan 8.230 nan 0.000 0.431 111 A N -0.235 122.720 122.820 0.225 0.000 1.873 111 A HA -0.211 4.101 4.320 -0.014 0.000 0.215 111 A C 2.451 180.076 177.584 0.067 0.000 1.186 111 A CA 1.532 53.653 52.037 0.141 0.000 0.616 111 A CB -0.538 18.461 19.000 -0.001 0.000 0.823 111 A HN 0.305 nan 8.150 nan 0.000 0.442 112 R N -0.409 120.126 120.500 0.060 0.000 2.073 112 R HA -0.120 4.212 4.340 -0.014 0.000 0.234 112 R C 1.380 177.701 176.300 0.036 0.000 1.134 112 R CA 1.551 57.712 56.100 0.103 0.000 0.952 112 R CB -0.152 30.198 30.300 0.082 0.000 0.850 112 R HN 0.389 nan 8.270 nan 0.000 0.433 113 E N 0.756 120.852 120.200 -0.174 0.000 2.482 113 E HA -0.122 4.220 4.350 -0.014 0.000 0.196 113 E C 1.739 178.195 176.600 -0.240 0.000 1.047 113 E CA 0.482 56.738 56.400 -0.239 0.000 0.869 113 E CB 0.020 29.400 29.700 -0.532 0.000 0.836 113 E HN 0.507 nan 8.360 nan 0.000 0.520 114 Q N -0.462 119.154 119.800 -0.306 0.000 2.248 114 Q HA -0.171 4.161 4.340 -0.014 0.000 0.208 114 Q C 0.569 176.246 176.000 -0.539 0.000 0.984 114 Q CA 1.306 56.820 55.803 -0.481 0.000 0.875 114 Q CB -0.141 28.157 28.738 -0.733 0.000 0.910 114 Q HN 0.481 nan 8.270 nan 0.000 0.433 115 Y N -1.140 119.140 120.300 -0.034 0.000 2.660 115 Y HA 0.354 4.895 4.550 -0.014 0.000 0.254 115 Y C 0.983 176.875 175.900 -0.014 0.000 1.176 115 Y CA -0.670 57.418 58.100 -0.019 0.000 1.195 115 Y CB 0.507 38.957 38.460 -0.018 0.000 1.190 115 Y HN -0.050 nan 8.280 nan 0.000 0.535 116 G N -0.252 108.586 108.800 0.063 0.000 2.557 116 G HA2 0.377 4.329 3.960 -0.014 0.000 0.292 116 G HA3 0.377 4.329 3.960 -0.014 0.000 0.292 116 G C 1.065 175.997 174.900 0.054 0.000 1.237 116 G CA -0.199 44.938 45.100 0.062 0.000 0.978 116 G HN 0.297 nan 8.290 nan 0.000 0.498 117 G N -1.157 107.683 108.800 0.066 0.000 2.744 117 G HA2 0.174 4.125 3.960 -0.014 0.000 0.211 117 G HA3 0.174 4.125 3.960 -0.014 0.000 0.211 117 G C 0.826 175.760 174.900 0.057 0.000 1.143 117 G CA 1.000 46.136 45.100 0.059 0.000 0.788 117 G HN 0.712 nan 8.290 nan 0.000 0.534 118 S N -0.010 115.725 115.700 0.058 0.000 2.433 118 S HA 0.355 4.817 4.470 -0.014 0.000 0.310 118 S C 1.070 175.682 174.600 0.020 0.000 1.097 118 S CA -0.864 57.370 58.200 0.055 0.000 1.103 118 S CB 1.278 64.529 63.200 0.086 0.000 0.992 118 S HN 0.089 nan 8.310 nan 0.000 0.469 119 L N 7.761 128.997 121.223 0.022 0.000 2.027 119 L HA 0.255 4.587 4.340 -0.014 0.000 0.206 119 L C -1.220 175.649 176.870 -0.001 0.000 1.074 119 L CA 1.800 56.645 54.840 0.008 0.000 0.745 119 L CB -1.289 40.779 42.059 0.015 0.000 0.898 119 L HN 0.470 nan 8.230 nan 0.000 0.433 120 P HA -0.129 nan 4.420 nan 0.000 0.216 120 P C 2.041 179.331 177.300 -0.017 0.000 1.150 120 P CA 1.685 64.788 63.100 0.006 0.000 0.837 120 P CB -0.029 31.686 31.700 0.025 0.000 0.786 121 I N -1.075 119.478 120.570 -0.029 0.000 2.353 121 I HA -0.189 3.972 4.170 -0.014 0.000 0.248 121 I C 2.532 178.585 176.117 -0.107 0.000 1.119 121 I CA 1.176 62.430 61.300 -0.077 0.000 1.417 121 I CB -0.361 37.576 38.000 -0.105 0.000 1.078 121 I HN -0.144 nan 8.210 nan 0.000 0.421 122 R N 0.458 120.905 120.500 -0.088 0.000 2.091 122 R HA -0.210 4.122 4.340 -0.014 0.000 0.238 122 R C 2.275 178.525 176.300 -0.082 0.000 1.136 122 R CA 1.520 57.559 56.100 -0.101 0.000 0.959 122 R CB -0.364 29.890 30.300 -0.077 0.000 0.856 122 R HN 0.513 nan 8.270 nan 0.000 0.437 123 Q N -0.174 119.595 119.800 -0.053 0.000 2.083 123 Q HA -0.042 4.289 4.340 -0.014 0.000 0.198 123 Q C 2.230 178.206 176.000 -0.039 0.000 0.969 123 Q CA 1.274 57.054 55.803 -0.037 0.000 0.838 123 Q CB -0.080 28.646 28.738 -0.019 0.000 0.900 123 Q HN 0.343 nan 8.270 nan 0.000 0.436 124 A N 1.020 123.815 122.820 -0.042 0.000 1.908 124 A HA -0.191 4.120 4.320 -0.014 0.000 0.218 124 A C 2.028 179.579 177.584 -0.054 0.000 1.181 124 A CA 1.238 53.252 52.037 -0.038 0.000 0.627 124 A CB -0.646 18.334 19.000 -0.032 0.000 0.818 124 A HN 0.303 nan 8.150 nan 0.000 0.445 125 I N -0.393 120.128 120.570 -0.083 0.000 2.252 125 I HA -0.250 3.912 4.170 -0.014 0.000 0.245 125 I C 2.976 179.045 176.117 -0.081 0.000 1.102 125 I CA 0.971 62.211 61.300 -0.100 0.000 1.385 125 I CB -0.361 37.552 38.000 -0.146 0.000 1.064 125 I HN 0.351 nan 8.210 nan 0.000 0.414 126 A N 0.275 123.054 122.820 -0.069 0.000 1.908 126 A HA -0.211 4.101 4.320 -0.014 0.000 0.218 126 A C 2.495 180.055 177.584 -0.039 0.000 1.181 126 A CA 2.326 54.334 52.037 -0.049 0.000 0.627 126 A CB -0.777 18.199 19.000 -0.041 0.000 0.818 126 A HN 0.399 nan 8.150 nan 0.000 0.445 127 S N -0.433 115.246 115.700 -0.035 0.000 2.356 127 S HA -0.154 4.308 4.470 -0.014 0.000 0.223 127 S C 1.882 176.464 174.600 -0.030 0.000 1.032 127 S CA 1.419 59.603 58.200 -0.025 0.000 1.005 127 S CB -0.553 62.636 63.200 -0.019 0.000 0.867 127 S HN 0.514 nan 8.310 nan 0.000 0.449 128 L N 2.376 123.575 121.223 -0.039 0.000 1.990 128 L HA -0.126 4.206 4.340 -0.014 0.000 0.213 128 L C 2.327 179.164 176.870 -0.055 0.000 1.072 128 L CA 1.997 56.812 54.840 -0.042 0.000 0.755 128 L CB -0.705 41.321 42.059 -0.054 0.000 0.889 128 L HN 0.186 nan 8.230 nan 0.000 0.432 129 R N -1.176 119.274 120.500 -0.082 0.000 2.105 129 R HA -0.242 4.089 4.340 -0.014 0.000 0.239 129 R C 2.375 178.643 176.300 -0.052 0.000 1.135 129 R CA 1.780 57.821 56.100 -0.100 0.000 0.967 129 R CB -0.291 29.946 30.300 -0.105 0.000 0.861 129 R HN 0.504 nan 8.270 nan 0.000 0.442 130 Q N 0.347 120.127 119.800 -0.033 0.000 2.123 130 Q HA -0.037 4.295 4.340 -0.014 0.000 0.199 130 Q C 1.824 177.816 176.000 -0.013 0.000 0.966 130 Q CA 1.578 57.371 55.803 -0.016 0.000 0.845 130 Q CB 0.096 28.828 28.738 -0.009 0.000 0.907 130 Q HN 0.331 nan 8.270 nan 0.000 0.439 131 R N -0.463 120.027 120.500 -0.018 0.000 2.115 131 R HA -0.016 4.315 4.340 -0.014 0.000 0.230 131 R C 2.204 178.492 176.300 -0.020 0.000 1.111 131 R CA 1.347 57.438 56.100 -0.015 0.000 0.976 131 R CB -0.274 30.018 30.300 -0.014 0.000 0.870 131 R HN 0.332 nan 8.270 nan 0.000 0.445 132 I N 0.149 120.702 120.570 -0.028 0.000 2.252 132 I HA -0.221 3.940 4.170 -0.014 0.000 0.245 132 I C 2.006 178.106 176.117 -0.029 0.000 1.102 132 I CA 1.280 62.556 61.300 -0.039 0.000 1.385 132 I CB -0.364 37.612 38.000 -0.040 0.000 1.064 132 I HN 0.138 nan 8.210 nan 0.000 0.414 133 T N 0.200 114.743 114.554 -0.019 0.000 2.708 133 T HA -0.176 4.166 4.350 -0.014 0.000 0.266 133 T C 1.498 176.205 174.700 0.011 0.000 1.037 133 T CA 1.580 63.679 62.100 -0.001 0.000 1.146 133 T CB -0.316 68.556 68.868 0.006 0.000 0.865 133 T HN 0.302 nan 8.240 nan 0.000 0.435 134 D N 1.310 121.713 120.400 0.005 0.000 2.117 134 D HA -0.095 4.537 4.640 -0.014 0.000 0.197 134 D C 1.952 178.255 176.300 0.004 0.000 0.987 134 D CA 0.959 54.965 54.000 0.009 0.000 0.829 134 D CB -0.467 40.335 40.800 0.003 0.000 0.961 134 D HN 0.314 nan 8.370 nan 0.000 0.460 135 D N 0.313 120.709 120.400 -0.007 0.000 2.104 135 D HA -0.142 4.490 4.640 -0.014 0.000 0.194 135 D C 2.161 178.459 176.300 -0.005 0.000 0.994 135 D CA 0.433 54.426 54.000 -0.013 0.000 0.830 135 D CB -0.398 40.384 40.800 -0.030 0.000 0.959 135 D HN 0.153 nan 8.370 nan 0.000 0.452 136 L N 0.805 122.029 121.223 0.001 0.000 2.027 136 L HA -0.024 4.308 4.340 -0.014 0.000 0.206 136 L C 2.139 179.035 176.870 0.042 0.000 1.074 136 L CA 1.844 56.696 54.840 0.020 0.000 0.745 136 L CB -0.854 41.220 42.059 0.026 0.000 0.898 136 L HN -0.012 nan 8.230 nan 0.000 0.433 137 A N -0.318 122.532 122.820 0.049 0.000 1.917 137 A HA -0.188 4.124 4.320 -0.014 0.000 0.219 137 A C 2.450 180.049 177.584 0.024 0.000 1.182 137 A CA 2.152 54.222 52.037 0.055 0.000 0.633 137 A CB -1.253 17.781 19.000 0.056 0.000 0.819 137 A HN 0.612 nan 8.150 nan 0.000 0.448 138 A N -0.199 122.629 122.820 0.013 0.000 1.873 138 A HA -0.159 4.152 4.320 -0.014 0.000 0.215 138 A C 1.807 179.389 177.584 -0.002 0.000 1.186 138 A CA 1.876 53.914 52.037 0.001 0.000 0.616 138 A CB -0.639 18.360 19.000 -0.002 0.000 0.823 138 A HN 0.438 nan 8.150 nan 0.000 0.442 139 D N -0.271 120.130 120.400 0.002 0.000 2.149 139 D HA -0.117 4.515 4.640 -0.014 0.000 0.198 139 D C 1.764 178.064 176.300 0.000 0.000 0.990 139 D CA 0.795 54.795 54.000 0.000 0.000 0.839 139 D CB -0.270 40.531 40.800 0.001 0.000 0.948 139 D HN 0.219 nan 8.370 nan 0.000 0.460 140 L N 0.851 122.079 121.223 0.008 0.000 2.042 140 L HA -0.105 4.227 4.340 -0.014 0.000 0.210 140 L C 2.380 179.229 176.870 -0.036 0.000 1.076 140 L CA 1.344 56.180 54.840 -0.007 0.000 0.749 140 L CB -1.312 40.750 42.059 0.005 0.000 0.893 140 L HN -0.039 nan 8.230 nan 0.000 0.432 141 A N -0.995 121.806 122.820 -0.033 0.000 1.877 141 A HA -0.198 4.113 4.320 -0.014 0.000 0.216 141 A C 2.396 179.962 177.584 -0.031 0.000 1.186 141 A CA 1.697 53.709 52.037 -0.041 0.000 0.620 141 A CB -0.824 18.156 19.000 -0.033 0.000 0.822 141 A HN 0.376 nan 8.150 nan 0.000 0.443 142 L N -0.377 120.834 121.223 -0.021 0.000 1.971 142 L HA -0.216 4.116 4.340 -0.014 0.000 0.215 142 L C 2.552 179.412 176.870 -0.016 0.000 1.072 142 L CA 1.761 56.592 54.840 -0.016 0.000 0.758 142 L CB -0.309 41.743 42.059 -0.011 0.000 0.889 142 L HN 0.444 nan 8.230 nan 0.000 0.433 143 L N -0.546 120.669 121.223 -0.015 0.000 2.079 143 L HA -0.252 4.079 4.340 -0.014 0.000 0.210 143 L C 1.103 177.962 176.870 -0.019 0.000 1.081 143 L CA 1.211 56.043 54.840 -0.013 0.000 0.752 143 L CB -0.568 41.486 42.059 -0.008 0.000 0.896 143 L HN 0.609 nan 8.230 nan 0.000 0.433 144 N N -0.590 118.092 118.700 -0.031 0.000 2.754 144 N HA -0.180 4.552 4.740 -0.014 0.000 0.248 144 N C 0.460 175.952 175.510 -0.031 0.000 1.093 144 N CA 0.612 53.641 53.050 -0.036 0.000 0.699 144 N CB -0.536 37.935 38.487 -0.026 0.000 1.016 144 N HN 0.208 nan 8.380 nan 0.000 0.552 145 K N -0.303 120.075 120.400 -0.036 0.000 2.374 145 K HA 0.218 4.530 4.320 -0.014 0.000 0.196 145 K C 0.341 176.925 176.600 -0.027 0.000 1.023 145 K CA 0.301 56.574 56.287 -0.024 0.000 1.103 145 K CB 0.360 32.851 32.500 -0.015 0.000 0.848 145 K HN 0.484 nan 8.250 nan 0.000 0.528 146 M N 1.348 120.902 119.600 -0.077 0.000 2.389 146 M HA 0.186 4.658 4.480 -0.014 0.000 0.206 146 M C -2.095 174.088 176.300 -0.195 0.000 0.976 146 M CA -1.481 53.742 55.300 -0.128 0.000 0.648 146 M CB 1.651 34.062 32.600 -0.315 0.000 1.474 146 M HN -0.240 nan 8.290 nan 0.000 0.398 147 P HA -0.135 nan 4.420 nan 0.000 0.226 147 P C 1.048 178.319 177.300 -0.048 0.000 1.153 147 P CA 1.142 64.218 63.100 -0.040 0.000 0.777 147 P CB -0.301 31.405 31.700 0.010 0.000 0.794 148 H N -1.265 117.759 119.070 -0.077 0.000 2.547 148 H HA 0.117 4.665 4.556 -0.014 0.000 0.272 148 H C 0.327 175.589 175.328 -0.111 0.000 0.989 148 H CA 0.116 56.118 56.048 -0.076 0.000 1.214 148 H CB -0.724 29.008 29.762 -0.050 0.000 1.389 148 H HN 0.146 nan 8.280 nan 0.000 0.577 149 L N 3.771 124.659 121.223 -0.558 0.000 2.275 149 L HA 0.142 4.474 4.340 -0.014 0.000 0.288 149 L C 0.238 176.957 176.870 -0.253 0.000 1.046 149 L CA -0.931 53.640 54.840 -0.449 0.000 0.805 149 L CB 1.335 43.077 42.059 -0.528 0.000 1.193 149 L HN 0.212 nan 8.230 nan 0.000 0.426 150 D N 2.470 122.752 120.400 -0.197 0.000 2.398 150 D HA 0.052 4.684 4.640 -0.014 0.000 0.247 150 D C 1.231 177.475 176.300 -0.093 0.000 1.227 150 D CA -0.130 53.796 54.000 -0.123 0.000 0.980 150 D CB 0.990 41.730 40.800 -0.100 0.000 1.106 150 D HN 0.512 nan 8.370 nan 0.000 0.493 151 G N -0.309 108.456 108.800 -0.057 0.000 2.476 151 G HA2 -0.248 3.704 3.960 -0.014 0.000 0.218 151 G HA3 -0.248 3.704 3.960 -0.014 0.000 0.218 151 G C 1.526 176.423 174.900 -0.005 0.000 1.164 151 G CA 1.843 46.926 45.100 -0.029 0.000 0.768 151 G HN 0.695 nan 8.290 nan 0.000 0.560 152 A N 0.974 123.789 122.820 -0.008 0.000 1.933 152 A HA 0.279 4.591 4.320 -0.014 0.000 0.218 152 A C 2.801 180.420 177.584 0.059 0.000 1.175 152 A CA 2.251 54.301 52.037 0.022 0.000 0.628 152 A CB -0.680 18.326 19.000 0.009 0.000 0.814 152 A HN 0.816 nan 8.150 nan 0.000 0.444 153 A N -0.236 122.589 122.820 0.010 0.000 1.898 153 A HA 0.023 4.335 4.320 -0.014 0.000 0.216 153 A C 2.118 179.841 177.584 0.231 0.000 1.181 153 A CA 1.351 53.423 52.037 0.058 0.000 0.620 153 A CB -0.554 18.282 19.000 -0.274 0.000 0.819 153 A HN 0.463 nan 8.150 nan 0.000 0.442 154 L N -0.469 120.812 121.223 0.097 0.000 2.131 154 L HA -0.172 4.159 4.340 -0.014 0.000 0.210 154 L C 1.919 178.906 176.870 0.195 0.000 1.092 154 L CA 1.195 56.111 54.840 0.125 0.000 0.759 154 L CB -0.636 41.431 42.059 0.013 0.000 0.903 154 L HN 0.300 nan 8.230 nan 0.000 0.435 155 D N -0.229 120.256 120.400 0.143 0.000 2.117 155 D HA -0.132 4.500 4.640 -0.014 0.000 0.198 155 D C 2.346 178.735 176.300 0.149 0.000 0.982 155 D CA 1.077 55.150 54.000 0.121 0.000 0.828 155 D CB -0.082 40.767 40.800 0.082 0.000 0.967 155 D HN 0.088 nan 8.370 nan 0.000 0.464 156 V N 0.721 120.756 119.914 0.201 0.000 2.358 156 V HA -0.200 3.912 4.120 -0.014 0.000 0.246 156 V C 2.158 178.365 176.094 0.189 0.000 1.047 156 V CA 1.151 63.571 62.300 0.200 0.000 1.035 156 V CB -0.546 31.445 31.823 0.281 0.000 0.658 156 V HN 0.079 nan 8.190 nan 0.000 0.452 157 F N 1.409 121.431 119.950 0.120 0.000 2.075 157 F HA -0.172 4.347 4.527 -0.014 0.000 0.297 157 F C 2.349 178.163 175.800 0.022 0.000 1.113 157 F CA 1.731 59.758 58.000 0.045 0.000 1.218 157 F CB -0.478 38.609 39.000 0.146 0.000 0.984 157 F HN 0.074 nan 8.300 nan 0.000 0.472 158 A N -0.378 122.612 122.820 0.283 0.000 1.933 158 A HA -0.266 4.046 4.320 -0.014 0.000 0.218 158 A C 2.179 179.778 177.584 0.024 0.000 1.175 158 A CA 1.933 54.053 52.037 0.138 0.000 0.628 158 A CB -1.248 17.839 19.000 0.145 0.000 0.814 158 A HN 0.575 nan 8.150 nan 0.000 0.444 159 D N -0.166 120.255 120.400 0.034 0.000 2.123 159 D HA -0.162 4.469 4.640 -0.014 0.000 0.196 159 D C 1.897 178.178 176.300 -0.033 0.000 0.992 159 D CA 1.246 55.252 54.000 0.010 0.000 0.833 159 D CB -0.142 40.677 40.800 0.031 0.000 0.954 159 D HN 0.415 nan 8.370 nan 0.000 0.455 160 L N 0.534 121.704 121.223 -0.089 0.000 2.017 160 L HA -0.165 4.166 4.340 -0.014 0.000 0.208 160 L C 2.669 179.440 176.870 -0.164 0.000 1.073 160 L CA 0.963 55.715 54.840 -0.147 0.000 0.745 160 L CB -0.407 41.500 42.059 -0.253 0.000 0.894 160 L HN -0.021 nan 8.230 nan 0.000 0.432 161 V N -0.367 119.412 119.914 -0.226 0.000 2.233 161 V HA -0.318 3.794 4.120 -0.014 0.000 0.247 161 V C 2.557 178.593 176.094 -0.097 0.000 1.050 161 V CA 1.882 64.076 62.300 -0.178 0.000 1.010 161 V CB -0.488 31.238 31.823 -0.162 0.000 0.637 161 V HN 0.282 nan 8.190 nan 0.000 0.444 162 V N 0.146 120.022 119.914 -0.063 0.000 2.287 162 V HA -0.349 3.762 4.120 -0.014 0.000 0.248 162 V C 2.435 178.532 176.094 0.005 0.000 1.053 162 V CA 2.605 64.884 62.300 -0.036 0.000 1.027 162 V CB -0.769 31.042 31.823 -0.019 0.000 0.646 162 V HN 0.639 nan 8.190 nan 0.000 0.447 163 K N -0.249 120.163 120.400 0.020 0.000 2.057 163 K HA -0.184 4.127 4.320 -0.014 0.000 0.206 163 K C 2.135 178.740 176.600 0.008 0.000 1.050 163 K CA 1.947 58.271 56.287 0.061 0.000 0.935 163 K CB -0.362 32.160 32.500 0.036 0.000 0.715 163 K HN 0.486 nan 8.250 nan 0.000 0.439 164 T N 0.717 115.247 114.554 -0.040 0.000 2.720 164 T HA -0.126 4.216 4.350 -0.014 0.000 0.268 164 T C 1.826 176.480 174.700 -0.076 0.000 1.037 164 T CA 1.581 63.648 62.100 -0.056 0.000 1.144 164 T CB -0.124 68.705 68.868 -0.066 0.000 0.864 164 T HN 0.036 nan 8.240 nan 0.000 0.444 165 V N 0.770 120.608 119.914 -0.126 0.000 2.273 165 V HA -0.029 4.083 4.120 -0.014 0.000 0.242 165 V C 1.980 177.857 176.094 -0.362 0.000 1.035 165 V CA 1.325 63.453 62.300 -0.287 0.000 1.013 165 V CB -0.754 30.825 31.823 -0.407 0.000 0.652 165 V HN 0.353 nan 8.190 nan 0.000 0.452 166 F N 2.027 121.723 119.950 -0.422 0.000 2.095 166 F HA -0.168 4.351 4.527 -0.014 0.000 0.298 166 F C 2.196 177.993 175.800 -0.004 0.000 1.104 166 F CA 1.360 59.228 58.000 -0.221 0.000 1.232 166 F CB -0.775 38.197 39.000 -0.046 0.000 0.987 166 F HN 0.088 nan 8.300 nan 0.000 0.475 167 A N -1.193 121.560 122.820 -0.112 0.000 2.239 167 A HA -0.034 4.278 4.320 -0.014 0.000 0.209 167 A C 1.868 179.394 177.584 -0.097 0.000 1.171 167 A CA 1.488 53.421 52.037 -0.174 0.000 0.768 167 A CB -1.235 17.718 19.000 -0.078 0.000 0.790 167 A HN 0.408 nan 8.150 nan 0.000 0.478 168 T N 0.058 114.589 114.554 -0.038 0.000 3.113 168 T HA 0.088 4.430 4.350 -0.014 0.000 0.256 168 T C 1.643 176.374 174.700 0.051 0.000 1.131 168 T CA 0.008 62.118 62.100 0.017 0.000 1.074 168 T CB -0.188 68.712 68.868 0.054 0.000 0.944 168 T HN 0.400 nan 8.240 nan 0.000 0.516 169 L N 1.513 122.768 121.223 0.055 0.000 2.064 169 L HA -0.135 4.197 4.340 -0.014 0.000 0.216 169 L C -0.741 176.129 176.870 0.001 0.000 1.077 169 L CA 2.088 56.960 54.840 0.053 0.000 0.766 169 L CB -1.305 40.750 42.059 -0.006 0.000 0.890 169 L HN 0.196 nan 8.230 nan 0.000 0.435 170 P HA -0.174 nan 4.420 nan 0.000 0.220 170 P C 0.726 178.015 177.300 -0.018 0.000 1.144 170 P CA 1.322 64.405 63.100 -0.027 0.000 0.800 170 P CB 0.002 31.677 31.700 -0.041 0.000 0.772 171 E N -1.260 118.933 120.200 -0.010 0.000 2.479 171 E HA 0.115 4.457 4.350 -0.014 0.000 0.193 171 E C 0.918 177.513 176.600 -0.009 0.000 1.049 171 E CA 0.118 56.512 56.400 -0.010 0.000 0.870 171 E CB -0.112 29.585 29.700 -0.006 0.000 0.944 171 E HN 0.310 nan 8.360 nan 0.000 0.492 172 L N 0.389 121.606 121.223 -0.010 0.000 3.014 172 L HA 0.300 4.632 4.340 -0.014 0.000 0.263 172 L C 1.372 178.223 176.870 -0.033 0.000 1.207 172 L CA -0.014 54.810 54.840 -0.028 0.000 1.017 172 L CB 0.274 42.305 42.059 -0.046 0.000 1.360 172 L HN 0.138 nan 8.230 nan 0.000 0.560 173 I N -0.975 119.583 120.570 -0.020 0.000 2.512 173 I HA 0.076 4.238 4.170 -0.014 0.000 0.247 173 I C 0.458 176.566 176.117 -0.016 0.000 1.094 173 I CA 0.771 62.062 61.300 -0.015 0.000 1.427 173 I CB 0.374 38.370 38.000 -0.007 0.000 1.149 173 I HN 0.179 nan 8.210 nan 0.000 0.438 174 D N 0.714 121.105 120.400 -0.016 0.000 2.392 174 D HA 0.372 5.004 4.640 -0.014 0.000 0.246 174 D C -2.275 174.014 176.300 -0.018 0.000 1.013 174 D CA -1.172 52.819 54.000 -0.016 0.000 0.993 174 D CB 0.596 41.387 40.800 -0.015 0.000 1.219 174 D HN -0.087 nan 8.370 nan 0.000 0.538 175 P HA 0.269 nan 4.420 nan 0.000 0.274 175 P C -2.342 174.947 177.300 -0.019 0.000 1.231 175 P CA -0.928 62.161 63.100 -0.018 0.000 0.790 175 P CB -0.417 31.274 31.700 -0.016 0.000 0.951 176 P HA 0.240 nan 4.420 nan 0.000 0.277 176 P C -0.702 176.584 177.300 -0.023 0.000 1.240 176 P CA -0.467 62.619 63.100 -0.024 0.000 0.798 176 P CB 0.534 32.218 31.700 -0.026 0.000 0.979 177 A N 1.946 124.751 122.820 -0.025 0.000 2.561 177 A HA 0.288 4.600 4.320 -0.014 0.000 0.234 177 A C 1.728 179.298 177.584 -0.024 0.000 1.055 177 A CA 0.406 52.428 52.037 -0.024 0.000 0.756 177 A CB -0.441 18.544 19.000 -0.026 0.000 0.986 177 A HN 0.661 nan 8.150 nan 0.000 0.505 178 A N 1.914 124.722 122.820 -0.020 0.000 1.948 178 A HA -0.192 4.120 4.320 -0.014 0.000 0.220 178 A C 1.453 179.025 177.584 -0.020 0.000 1.177 178 A CA 2.128 54.155 52.037 -0.018 0.000 0.636 178 A CB -0.557 18.435 19.000 -0.014 0.000 0.815 178 A HN 0.953 nan 8.150 nan 0.000 0.449 179 D N -1.134 119.252 120.400 -0.022 0.000 2.328 179 D HA 0.144 4.776 4.640 -0.014 0.000 0.226 179 D C 0.332 176.610 176.300 -0.038 0.000 1.066 179 D CA -0.392 53.594 54.000 -0.024 0.000 0.861 179 D CB -0.600 40.188 40.800 -0.019 0.000 0.912 179 D HN 0.251 nan 8.370 nan 0.000 0.521 180 L N 1.875 123.070 121.223 -0.046 0.000 2.500 180 L HA 0.273 4.604 4.340 -0.014 0.000 0.272 180 L C -2.247 174.563 176.870 -0.100 0.000 1.149 180 L CA -1.456 53.341 54.840 -0.071 0.000 0.897 180 L CB 0.132 42.153 42.059 -0.063 0.000 1.178 180 L HN -0.201 nan 8.230 nan 0.000 0.473 181 P HA 0.101 nan 4.420 nan 0.000 0.266 181 P C -2.141 175.005 177.300 -0.258 0.000 1.195 181 P CA -0.927 62.030 63.100 -0.239 0.000 0.768 181 P CB 0.105 31.523 31.700 -0.470 0.000 0.838 182 P HA -0.218 nan 4.420 nan 0.000 0.216 182 P C 1.196 178.514 177.300 0.030 0.000 1.150 182 P CA 1.580 64.675 63.100 -0.008 0.000 0.843 182 P CB -0.466 31.280 31.700 0.076 0.000 0.787 183 H N -1.653 117.467 119.070 0.083 0.000 2.555 183 H HA 0.141 4.690 4.556 -0.012 0.000 0.269 183 H C 1.285 176.688 175.328 0.124 0.000 0.988 183 H CA 0.556 56.694 56.048 0.151 0.000 1.178 183 H CB -0.754 29.034 29.762 0.044 0.000 1.373 183 H HN 0.212 nan 8.280 nan 0.000 0.588 184 L N 0.675 121.763 121.223 -0.224 0.000 2.693 184 L HA 0.204 4.536 4.340 -0.014 0.000 0.235 184 L C 0.346 177.181 176.870 -0.058 0.000 1.127 184 L CA -0.267 54.504 54.840 -0.115 0.000 0.914 184 L CB 0.197 42.143 42.059 -0.189 0.000 1.193 184 L HN 0.045 nan 8.230 nan 0.000 0.502 185 M N 1.016 120.590 119.600 -0.043 0.000 2.268 185 M HA 0.112 4.584 4.480 -0.014 0.000 0.349 185 M C -1.261 175.037 176.300 -0.002 0.000 1.485 185 M CA -1.752 53.535 55.300 -0.022 0.000 1.094 185 M CB 0.358 32.947 32.600 -0.017 0.000 1.843 185 M HN -0.253 nan 8.290 nan 0.000 0.460 186 P HA -0.256 nan 4.420 nan 0.000 0.219 186 P C 1.181 178.494 177.300 0.022 0.000 1.161 186 P CA 2.541 65.650 63.100 0.016 0.000 0.909 186 P CB 0.047 31.759 31.700 0.019 0.000 0.793 187 A N -0.670 122.157 122.820 0.012 0.000 1.877 187 A HA -0.130 4.182 4.320 -0.014 0.000 0.216 187 A C 2.354 179.914 177.584 -0.040 0.000 1.186 187 A CA 2.425 54.465 52.037 0.005 0.000 0.620 187 A CB -1.595 17.404 19.000 -0.002 0.000 0.822 187 A HN 0.228 nan 8.150 nan 0.000 0.443 188 A N -0.516 122.269 122.820 -0.058 0.000 1.898 188 A HA -0.129 4.183 4.320 -0.014 0.000 0.216 188 A C 2.131 179.620 177.584 -0.158 0.000 1.181 188 A CA 1.973 53.909 52.037 -0.168 0.000 0.620 188 A CB -0.461 18.503 19.000 -0.061 0.000 0.819 188 A HN 0.538 nan 8.150 nan 0.000 0.442 189 K N -0.206 120.214 120.400 0.032 0.000 2.009 189 K HA -0.123 4.188 4.320 -0.014 0.000 0.210 189 K C 1.826 178.462 176.600 0.060 0.000 1.049 189 K CA 1.784 58.136 56.287 0.108 0.000 0.929 189 K CB -0.374 32.167 32.500 0.070 0.000 0.714 189 K HN 0.506 nan 8.250 nan 0.000 0.440 190 I N 0.652 121.234 120.570 0.020 0.000 2.151 190 I HA -0.339 3.823 4.170 -0.014 0.000 0.243 190 I C 2.185 178.305 176.117 0.004 0.000 1.080 190 I CA 1.694 63.000 61.300 0.010 0.000 1.339 190 I CB -0.605 37.405 38.000 0.017 0.000 1.039 190 I HN 0.311 nan 8.210 nan 0.000 0.409 191 T N -0.676 113.850 114.554 -0.046 0.000 2.674 191 T HA -0.200 4.141 4.350 -0.014 0.000 0.265 191 T C 1.881 176.571 174.700 -0.017 0.000 1.039 191 T CA 1.415 63.472 62.100 -0.072 0.000 1.150 191 T CB -0.446 68.322 68.868 -0.168 0.000 0.864 191 T HN 0.332 nan 8.240 nan 0.000 0.427 192 H N 1.504 120.606 119.070 0.053 0.000 2.352 192 H HA -0.021 4.530 4.556 -0.008 0.000 0.299 192 H C 2.506 177.882 175.328 0.080 0.000 1.097 192 H CA 1.406 57.491 56.048 0.061 0.000 1.311 192 H CB -0.360 29.430 29.762 0.047 0.000 1.377 192 H HN 0.501 nan 8.280 nan 0.000 0.504 193 Q N -0.024 119.878 119.800 0.170 0.000 2.119 193 Q HA -0.037 4.295 4.340 -0.014 0.000 0.201 193 Q C 2.593 178.693 176.000 0.166 0.000 0.972 193 Q CA 0.654 56.528 55.803 0.118 0.000 0.847 193 Q CB 0.109 28.864 28.738 0.028 0.000 0.903 193 Q HN 0.376 nan 8.270 nan 0.000 0.433 194 L N 0.009 121.292 121.223 0.101 0.000 2.109 194 L HA -0.132 4.200 4.340 -0.014 0.000 0.207 194 L C 2.429 179.359 176.870 0.100 0.000 1.086 194 L CA 0.956 55.837 54.840 0.068 0.000 0.760 194 L CB -0.293 41.784 42.059 0.029 0.000 0.910 194 L HN 0.170 nan 8.230 nan 0.000 0.437 195 R N -0.441 120.136 120.500 0.130 0.000 2.081 195 R HA -0.197 4.135 4.340 -0.014 0.000 0.235 195 R C 2.312 178.703 176.300 0.151 0.000 1.131 195 R CA 1.741 57.920 56.100 0.132 0.000 0.960 195 R CB -0.594 29.792 30.300 0.143 0.000 0.856 195 R HN 0.239 nan 8.270 nan 0.000 0.436 196 F N 1.738 121.720 119.950 0.053 0.000 2.126 196 F HA -0.199 4.320 4.527 -0.012 0.000 0.299 196 F C 1.999 177.818 175.800 0.032 0.000 1.096 196 F CA 1.459 59.482 58.000 0.038 0.000 1.255 196 F CB -0.199 38.810 39.000 0.016 0.000 0.997 196 F HN -0.126 nan 8.300 nan 0.000 0.479 197 I N -0.162 120.428 120.570 0.033 0.000 2.226 197 I HA -0.334 3.827 4.170 -0.014 0.000 0.245 197 I C 2.293 178.400 176.117 -0.015 0.000 1.100 197 I CA 1.037 62.257 61.300 -0.134 0.000 1.374 197 I CB -0.451 37.451 38.000 -0.163 0.000 1.057 197 I HN 0.207 nan 8.210 nan 0.000 0.413 198 M N 0.068 119.718 119.600 0.084 0.000 2.117 198 M HA -0.153 4.319 4.480 -0.014 0.000 0.262 198 M C 2.412 178.765 176.300 0.089 0.000 1.065 198 M CA 1.827 57.234 55.300 0.178 0.000 1.114 198 M CB -1.074 31.605 32.600 0.132 0.000 1.361 198 M HN 0.197 nan 8.290 nan 0.000 0.408 199 I N -0.113 120.464 120.570 0.010 0.000 2.142 199 I HA -0.212 3.950 4.170 -0.014 0.000 0.240 199 I C 2.553 178.683 176.117 0.021 0.000 1.078 199 I CA 1.553 62.859 61.300 0.008 0.000 1.343 199 I CB -1.013 36.985 38.000 -0.004 0.000 1.046 199 I HN 0.345 nan 8.210 nan 0.000 0.405 200 G N 0.268 108.968 108.800 -0.168 0.000 2.450 200 G HA2 -0.201 3.751 3.960 -0.014 0.000 0.220 200 G HA3 -0.201 3.751 3.960 -0.014 0.000 0.220 200 G C 1.721 176.681 174.900 0.099 0.000 1.130 200 G CA 0.812 45.830 45.100 -0.136 0.000 0.760 200 G HN 0.526 nan 8.290 nan 0.000 0.557 201 G N 0.759 109.672 108.800 0.189 0.000 2.450 201 G HA2 -0.170 3.782 3.960 -0.014 0.000 0.220 201 G HA3 -0.170 3.782 3.960 -0.014 0.000 0.220 201 G C 1.793 176.785 174.900 0.153 0.000 1.130 201 G CA 1.033 46.263 45.100 0.216 0.000 0.760 201 G HN 0.466 nan 8.290 nan 0.000 0.557 202 K N -0.201 120.199 120.400 0.001 0.000 2.057 202 K HA -0.070 4.241 4.320 -0.014 0.000 0.207 202 K C 1.870 178.256 176.600 -0.357 0.000 1.049 202 K CA 1.158 57.306 56.287 -0.231 0.000 0.931 202 K CB -0.217 31.948 32.500 -0.559 0.000 0.714 202 K HN 0.439 nan 8.250 nan 0.000 0.440 203 H N -2.108 116.968 119.070 0.010 0.000 2.551 203 H HA 0.016 4.565 4.556 -0.011 0.000 0.271 203 H C 0.018 175.296 175.328 -0.084 0.000 0.984 203 H CA -0.255 55.745 56.048 -0.079 0.000 1.164 203 H CB 0.039 29.762 29.762 -0.065 0.000 1.437 203 H HN 0.149 nan 8.280 nan 0.000 0.550 204 W N 2.877 124.155 121.300 -0.036 0.000 2.287 204 W HA 0.134 4.787 4.660 -0.012 0.000 0.313 204 W C 0.730 177.261 176.519 0.020 0.000 1.267 204 W CA -0.625 56.699 57.345 -0.036 0.000 1.201 204 W CB 0.478 29.980 29.460 0.069 0.000 1.196 204 W HN 0.090 nan 8.180 nan 0.000 0.536 205 H N 4.061 123.059 119.070 -0.121 0.000 2.548 205 H HA 0.213 4.761 4.556 -0.013 0.000 0.265 205 H C 1.496 176.458 175.328 -0.611 0.000 0.969 205 H CA 1.046 56.962 56.048 -0.220 0.000 1.155 205 H CB -0.116 29.577 29.762 -0.116 0.000 1.394 205 H HN 0.675 nan 8.280 nan 0.000 0.570 206 G N 0.633 108.549 108.800 -1.473 0.000 2.481 206 G HA2 -0.227 3.725 3.960 -0.014 0.000 0.230 206 G HA3 -0.227 3.725 3.960 -0.014 0.000 0.230 206 G C -0.599 173.790 174.900 -0.851 0.000 1.210 206 G CA -0.286 43.751 45.100 -1.771 0.000 0.936 206 G HN 0.194 nan 8.290 nan 0.000 0.583 207 L N 2.482 123.461 121.223 -0.407 0.000 2.343 207 L HA 0.514 4.845 4.340 -0.014 0.000 0.275 207 L C -0.668 176.166 176.870 -0.059 0.000 1.056 207 L CA -1.696 53.089 54.840 -0.092 0.000 0.804 207 L CB 0.575 42.627 42.059 -0.012 0.000 1.203 207 L HN 0.668 nan 8.230 nan 0.000 0.440 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 63.105 63.100 0.008 0.000 0.800 208 P CB 0.000 31.721 31.700 0.036 0.000 0.726