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 3bcg_1_A DATA FIRST_RESID 6 DATA SEQUENCE KQEAQETRQH ILDVALRLFS QQGVSSTSLG EIAKAAGVTR GAIYWHFKDK DATA SEQUENCE SDLFSEIWEL SESNIGELEL EYQAKFPGDP LSVLREILIH VLESTVTEER DATA SEQUENCE RRLLMEIIFH KCEFVGEMAV VQQAQRNLCL ESYDRIEQTL KHCIEAKMLP DATA SEQUENCE ADLMTRRAAI IMRGYISGLM ENWLFAPQSF DLKKEARDYV AILLEMYLLC DATA SEQUENCE PTLRNPA 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.623 176.600 0.039 0.000 0.988 6 K CA 0.000 56.309 56.287 0.036 0.000 0.838 6 K CB 0.000 32.524 32.500 0.039 0.000 1.064 7 Q N 0.164 119.996 119.800 0.053 0.000 2.362 7 Q HA -0.211 3.976 4.340 -0.255 0.000 0.220 7 Q C 0.426 176.452 176.000 0.044 0.000 0.713 7 Q CA 2.195 58.027 55.803 0.048 0.000 1.345 7 Q CB -0.886 27.872 28.738 0.033 0.000 1.570 7 Q HN 0.585 nan 8.270 nan 0.000 0.701 8 E N -0.882 119.345 120.200 0.045 0.000 2.511 8 E HA 0.033 4.230 4.350 -0.255 0.000 0.196 8 E C 1.305 177.938 176.600 0.055 0.000 1.066 8 E CA 0.943 57.368 56.400 0.041 0.000 0.871 8 E CB -0.241 29.478 29.700 0.032 0.000 0.863 8 E HN 0.546 nan 8.360 nan 0.000 0.520 9 A N 0.957 123.825 122.820 0.080 0.000 2.014 9 A HA -0.161 4.006 4.320 -0.255 0.000 0.218 9 A C 2.170 179.786 177.584 0.053 0.000 1.163 9 A CA 1.361 53.468 52.037 0.117 0.000 0.652 9 A CB -0.377 18.755 19.000 0.219 0.000 0.808 9 A HN 0.258 nan 8.150 nan 0.000 0.449 10 Q N 0.165 119.985 119.800 0.035 0.000 2.297 10 Q HA -0.111 4.076 4.340 -0.255 0.000 0.204 10 Q C 1.732 177.747 176.000 0.026 0.000 0.962 10 Q CA 1.472 57.281 55.803 0.010 0.000 0.879 10 Q CB -0.142 28.604 28.738 0.012 0.000 0.947 10 Q HN 0.683 nan 8.270 nan 0.000 0.462 11 E N -0.853 119.372 120.200 0.043 0.000 2.047 11 E HA -0.117 4.080 4.350 -0.255 0.000 0.191 11 E C 1.814 178.473 176.600 0.098 0.000 0.987 11 E CA 1.752 58.192 56.400 0.067 0.000 0.799 11 E CB -0.257 29.479 29.700 0.059 0.000 0.752 11 E HN 0.350 nan 8.360 nan 0.000 0.449 12 T N 1.221 115.813 114.554 0.064 0.000 2.904 12 T HA -0.070 4.127 4.350 -0.255 0.000 0.267 12 T C 1.894 176.619 174.700 0.041 0.000 1.059 12 T CA 0.750 62.889 62.100 0.064 0.000 1.137 12 T CB 0.020 68.923 68.868 0.059 0.000 0.879 12 T HN 0.104 nan 8.240 nan 0.000 0.467 13 R N 0.972 121.427 120.500 -0.076 0.000 2.073 13 R HA -0.069 4.118 4.340 -0.255 0.000 0.234 13 R C 2.501 178.816 176.300 0.025 0.000 1.134 13 R CA 1.421 57.395 56.100 -0.211 0.000 0.952 13 R CB -0.182 29.959 30.300 -0.266 0.000 0.850 13 R HN 0.389 nan 8.270 nan 0.000 0.433 14 Q N -0.799 119.031 119.800 0.050 0.000 2.297 14 Q HA -0.182 4.005 4.340 -0.255 0.000 0.204 14 Q C 1.879 177.919 176.000 0.066 0.000 0.962 14 Q CA 0.954 56.793 55.803 0.060 0.000 0.879 14 Q CB 0.009 28.768 28.738 0.035 0.000 0.947 14 Q HN 0.489 nan 8.270 nan 0.000 0.462 15 H N 0.266 119.348 119.070 0.020 0.000 2.421 15 H HA -0.077 4.326 4.556 -0.255 0.000 0.298 15 H C 1.840 177.186 175.328 0.030 0.000 1.087 15 H CA 1.369 57.430 56.048 0.022 0.000 1.330 15 H CB 0.194 29.973 29.762 0.028 0.000 1.388 15 H HN 0.325 nan 8.280 nan 0.000 0.526 16 I N 0.237 120.930 120.570 0.205 0.000 2.353 16 I HA -0.234 3.783 4.170 -0.255 0.000 0.248 16 I C 2.358 178.497 176.117 0.037 0.000 1.119 16 I CA 0.507 61.907 61.300 0.167 0.000 1.417 16 I CB -0.154 38.042 38.000 0.328 0.000 1.078 16 I HN 0.153 nan 8.210 nan 0.000 0.421 17 L N 0.312 121.557 121.223 0.036 0.000 2.056 17 L HA -0.200 3.987 4.340 -0.255 0.000 0.207 17 L C 2.166 179.008 176.870 -0.046 0.000 1.078 17 L CA 1.212 56.038 54.840 -0.023 0.000 0.749 17 L CB -0.692 41.374 42.059 0.012 0.000 0.901 17 L HN 0.182 nan 8.230 nan 0.000 0.433 18 D N -0.107 120.257 120.400 -0.061 0.000 2.108 18 D HA -0.210 4.277 4.640 -0.255 0.000 0.190 18 D C 2.163 178.395 176.300 -0.113 0.000 0.995 18 D CA 1.332 55.269 54.000 -0.105 0.000 0.834 18 D CB -0.477 40.203 40.800 -0.201 0.000 0.967 18 D HN 0.054 nan 8.370 nan 0.000 0.446 19 V N 0.356 120.201 119.914 -0.116 0.000 3.078 19 V HA -0.102 3.865 4.120 -0.255 0.000 0.265 19 V C 1.979 177.956 176.094 -0.196 0.000 1.122 19 V CA 1.489 63.721 62.300 -0.114 0.000 1.141 19 V CB -0.390 31.407 31.823 -0.045 0.000 0.735 19 V HN 0.199 nan 8.190 nan 0.000 0.498 20 A N -0.412 122.261 122.820 -0.244 0.000 1.872 20 A HA -0.062 4.105 4.320 -0.255 0.000 0.214 20 A C 2.054 179.375 177.584 -0.438 0.000 1.187 20 A CA 1.312 53.037 52.037 -0.520 0.000 0.614 20 A CB -0.440 18.334 19.000 -0.378 0.000 0.826 20 A HN 0.405 nan 8.150 nan 0.000 0.442 21 L N -0.279 120.877 121.223 -0.111 0.000 1.989 21 L HA -0.173 4.014 4.340 -0.255 0.000 0.211 21 L C 2.638 179.498 176.870 -0.018 0.000 1.071 21 L CA 2.114 56.967 54.840 0.022 0.000 0.749 21 L CB -1.516 40.555 42.059 0.019 0.000 0.890 21 L HN 0.365 nan 8.230 nan 0.000 0.431 22 R N -0.817 119.642 120.500 -0.069 0.000 2.103 22 R HA -0.197 3.990 4.340 -0.255 0.000 0.242 22 R C 2.166 178.422 176.300 -0.073 0.000 1.142 22 R CA 1.172 57.236 56.100 -0.061 0.000 0.960 22 R CB -0.495 29.763 30.300 -0.069 0.000 0.858 22 R HN 0.177 nan 8.270 nan 0.000 0.439 23 L N -1.224 119.908 121.223 -0.152 0.000 2.068 23 L HA 0.016 4.203 4.340 -0.255 0.000 0.204 23 L C 1.852 178.681 176.870 -0.069 0.000 1.076 23 L CA 1.515 56.257 54.840 -0.164 0.000 0.753 23 L CB -0.414 41.478 42.059 -0.279 0.000 0.910 23 L HN 0.127 nan 8.230 nan 0.000 0.439 24 F N -1.070 118.854 119.950 -0.042 0.000 2.307 24 F HA -0.217 4.160 4.527 -0.250 0.000 0.301 24 F C 2.355 178.122 175.800 -0.054 0.000 1.076 24 F CA 0.693 58.655 58.000 -0.063 0.000 1.383 24 F CB -0.215 38.752 39.000 -0.054 0.000 1.055 24 F HN 0.058 nan 8.300 nan 0.000 0.526 25 S N -0.722 115.055 115.700 0.129 0.000 2.446 25 S HA -0.124 4.193 4.470 -0.255 0.000 0.225 25 S C 1.712 176.326 174.600 0.024 0.000 1.016 25 S CA 0.482 58.719 58.200 0.062 0.000 0.943 25 S CB -0.133 63.090 63.200 0.039 0.000 0.786 25 S HN 0.424 nan 8.310 nan 0.000 0.508 26 Q N 0.681 120.490 119.800 0.014 0.000 2.172 26 Q HA -0.051 4.136 4.340 -0.255 0.000 0.200 26 Q C 2.073 178.073 176.000 -0.001 0.000 0.964 26 Q CA 1.055 56.855 55.803 -0.005 0.000 0.855 26 Q CB 0.099 28.827 28.738 -0.018 0.000 0.918 26 Q HN 0.722 nan 8.270 nan 0.000 0.444 27 Q N -2.529 117.283 119.800 0.020 0.000 1.985 27 Q HA 0.298 4.485 4.340 -0.255 0.000 0.221 27 Q C 0.440 176.452 176.000 0.020 0.000 0.728 27 Q CA 0.260 56.073 55.803 0.016 0.000 0.882 27 Q CB 1.267 30.015 28.738 0.017 0.000 1.203 27 Q HN 0.124 nan 8.270 nan 0.000 0.441 28 G N 0.620 109.447 108.800 0.045 0.000 2.655 28 G HA2 -0.187 3.620 3.960 -0.255 0.000 0.680 28 G HA3 -0.187 3.620 3.960 -0.255 0.000 0.680 28 G C 0.138 175.039 174.900 0.001 0.000 1.302 28 G CA -0.333 44.756 45.100 -0.019 0.000 0.872 28 G HN 0.135 nan 8.290 nan 0.000 0.540 29 V N 0.105 119.840 119.914 -0.298 0.000 2.599 29 V HA -0.006 3.961 4.120 -0.255 0.000 0.245 29 V C 2.863 178.808 176.094 -0.249 0.000 1.046 29 V CA 2.569 64.539 62.300 -0.549 0.000 1.065 29 V CB -0.292 30.815 31.823 -1.194 0.000 0.703 29 V HN 0.800 nan 8.190 nan 0.000 0.464 30 S N 1.354 116.924 115.700 -0.218 0.000 2.382 30 S HA -0.146 4.171 4.470 -0.255 0.000 0.228 30 S C 1.871 176.443 174.600 -0.048 0.000 1.027 30 S CA 1.704 59.827 58.200 -0.128 0.000 0.991 30 S CB -0.297 62.832 63.200 -0.119 0.000 0.823 30 S HN 0.760 nan 8.310 nan 0.000 0.469 31 S N 0.848 116.534 115.700 -0.023 0.000 2.743 31 S HA 0.220 4.537 4.470 -0.255 0.000 0.230 31 S C 0.039 174.662 174.600 0.039 0.000 0.950 31 S CA -0.477 57.727 58.200 0.007 0.000 0.976 31 S CB -0.127 63.074 63.200 0.002 0.000 0.779 31 S HN 0.195 nan 8.310 nan 0.000 0.487 32 T N 2.188 116.786 114.554 0.073 0.000 2.928 32 T HA 0.563 4.760 4.350 -0.255 0.000 0.296 32 T C -0.255 174.516 174.700 0.119 0.000 1.000 32 T CA -0.692 61.477 62.100 0.115 0.000 0.989 32 T CB 1.819 70.830 68.868 0.239 0.000 1.005 32 T HN 0.425 nan 8.240 nan 0.000 0.442 33 S N 2.071 117.821 115.700 0.083 0.000 2.722 33 S HA 0.554 4.871 4.470 -0.255 0.000 0.292 33 S C 0.987 175.633 174.600 0.075 0.000 1.135 33 S CA -0.901 57.355 58.200 0.093 0.000 1.003 33 S CB 0.619 63.879 63.200 0.099 0.000 1.067 33 S HN 0.405 nan 8.310 nan 0.000 0.546 34 L N 1.396 122.662 121.223 0.073 0.000 2.549 34 L HA 0.164 4.351 4.340 -0.255 0.000 0.229 34 L C 2.478 179.400 176.870 0.088 0.000 1.158 34 L CA 1.331 56.174 54.840 0.004 0.000 0.842 34 L CB -1.163 40.744 42.059 -0.253 0.000 0.952 34 L HN 1.005 nan 8.230 nan 0.000 0.452 35 G N 0.029 108.908 108.800 0.131 0.000 2.434 35 G HA2 -0.226 3.581 3.960 -0.255 0.000 0.214 35 G HA3 -0.226 3.581 3.960 -0.255 0.000 0.214 35 G C 1.425 176.365 174.900 0.067 0.000 1.202 35 G CA 0.542 45.714 45.100 0.120 0.000 0.788 35 G HN 0.453 nan 8.290 nan 0.000 0.539 36 E N 0.329 120.550 120.200 0.036 0.000 2.427 36 E HA 0.091 4.288 4.350 -0.255 0.000 0.196 36 E C 2.276 178.864 176.600 -0.020 0.000 1.028 36 E CA 0.060 56.464 56.400 0.007 0.000 0.864 36 E CB 0.100 29.796 29.700 -0.007 0.000 0.813 36 E HN 0.373 nan 8.360 nan 0.000 0.514 37 I N 0.890 121.442 120.570 -0.030 0.000 2.333 37 I HA -0.071 3.946 4.170 -0.255 0.000 0.246 37 I C 2.273 178.404 176.117 0.024 0.000 1.106 37 I CA 1.015 62.284 61.300 -0.052 0.000 1.411 37 I CB -1.314 36.627 38.000 -0.097 0.000 1.082 37 I HN 0.111 nan 8.210 nan 0.000 0.420 38 A N 1.385 124.241 122.820 0.060 0.000 1.858 38 A HA -0.206 3.961 4.320 -0.255 0.000 0.216 38 A C 2.374 179.998 177.584 0.067 0.000 1.190 38 A CA 1.553 53.646 52.037 0.093 0.000 0.617 38 A CB -0.589 18.484 19.000 0.122 0.000 0.827 38 A HN 0.303 nan 8.150 nan 0.000 0.443 39 K N -0.469 119.962 120.400 0.052 0.000 2.074 39 K HA -0.177 3.990 4.320 -0.255 0.000 0.209 39 K C 2.142 178.759 176.600 0.029 0.000 1.048 39 K CA 1.404 57.712 56.287 0.036 0.000 0.926 39 K CB -0.308 32.209 32.500 0.028 0.000 0.713 39 K HN 0.475 nan 8.250 nan 0.000 0.444 40 A N 0.698 123.533 122.820 0.024 0.000 2.021 40 A HA 0.093 4.260 4.320 -0.255 0.000 0.216 40 A C 2.079 179.697 177.584 0.058 0.000 1.163 40 A CA 1.176 53.228 52.037 0.024 0.000 0.676 40 A CB -0.170 18.827 19.000 -0.004 0.000 0.818 40 A HN 0.299 nan 8.150 nan 0.000 0.453 41 A N -1.369 121.495 122.820 0.073 0.000 2.238 41 A HA 0.395 4.562 4.320 -0.255 0.000 0.208 41 A C 1.846 179.452 177.584 0.037 0.000 1.177 41 A CA 1.147 53.250 52.037 0.109 0.000 0.804 41 A CB -1.014 18.071 19.000 0.141 0.000 0.823 41 A HN 1.738 nan 8.150 nan 0.000 0.482 42 G N -1.543 107.275 108.800 0.029 0.000 2.166 42 G HA2 -0.194 3.613 3.960 -0.255 0.000 0.260 42 G HA3 -0.194 3.613 3.960 -0.255 0.000 0.260 42 G C 0.312 175.216 174.900 0.007 0.000 0.986 42 G CA 0.599 45.702 45.100 0.005 0.000 0.683 42 G HN 1.144 nan 8.290 nan 0.000 0.527 43 V N 0.857 120.792 119.914 0.035 0.000 2.769 43 V HA 0.809 4.776 4.120 -0.255 0.000 0.312 43 V C 1.232 177.362 176.094 0.060 0.000 1.058 43 V CA 0.249 62.579 62.300 0.049 0.000 0.952 43 V CB 1.843 33.723 31.823 0.095 0.000 1.019 43 V HN 0.943 nan 8.190 nan 0.000 0.445 44 T N 2.901 117.481 114.554 0.044 0.000 2.903 44 T HA 0.106 4.303 4.350 -0.255 0.000 0.314 44 T C 1.154 175.910 174.700 0.093 0.000 1.078 44 T CA 0.012 62.141 62.100 0.047 0.000 1.114 44 T CB 0.474 69.351 68.868 0.015 0.000 0.987 44 T HN 0.739 nan 8.240 nan 0.000 0.548 45 R N 1.328 121.891 120.500 0.106 0.000 2.189 45 R HA -0.033 4.154 4.340 -0.255 0.000 0.223 45 R C 2.229 178.674 176.300 0.243 0.000 1.092 45 R CA 1.416 57.626 56.100 0.183 0.000 0.989 45 R CB -1.034 29.357 30.300 0.152 0.000 0.876 45 R HN 0.926 nan 8.270 nan 0.000 0.457 46 G N -0.611 108.267 108.800 0.129 0.000 2.494 46 G HA2 -0.093 3.714 3.960 -0.255 0.000 0.216 46 G HA3 -0.093 3.714 3.960 -0.255 0.000 0.216 46 G C 1.309 176.276 174.900 0.112 0.000 1.140 46 G CA 0.479 45.643 45.100 0.107 0.000 0.801 46 G HN 0.375 nan 8.290 nan 0.000 0.536 47 A N 0.139 123.001 122.820 0.070 0.000 2.123 47 A HA 0.361 4.528 4.320 -0.255 0.000 0.214 47 A C 2.096 179.718 177.584 0.063 0.000 1.152 47 A CA 0.391 52.436 52.037 0.013 0.000 0.728 47 A CB -0.133 18.850 19.000 -0.028 0.000 0.814 47 A HN 0.374 nan 8.150 nan 0.000 0.464 48 I N -2.091 118.582 120.570 0.171 0.000 2.480 48 I HA -0.081 3.937 4.170 -0.255 0.000 0.251 48 I C 1.277 177.495 176.117 0.167 0.000 1.124 48 I CA 0.867 62.300 61.300 0.223 0.000 1.444 48 I CB 0.108 38.240 38.000 0.219 0.000 1.098 48 I HN 0.401 nan 8.210 nan 0.000 0.428 49 Y N -0.755 119.636 120.300 0.152 0.000 2.488 49 Y HA -0.166 4.232 4.550 -0.254 0.000 0.319 49 Y C 1.398 177.363 175.900 0.109 0.000 1.212 49 Y CA 0.419 58.604 58.100 0.141 0.000 1.273 49 Y CB -0.281 38.246 38.460 0.112 0.000 1.074 49 Y HN 0.420 nan 8.280 nan 0.000 0.503 50 W N -0.547 120.669 121.300 -0.139 0.000 2.678 50 W HA -0.025 4.483 4.660 -0.252 0.000 0.282 50 W C 2.090 178.386 176.519 -0.373 0.000 1.137 50 W CA 1.171 58.351 57.345 -0.276 0.000 1.515 50 W CB -0.381 28.841 29.460 -0.397 0.000 1.101 50 W HN 0.073 nan 8.180 nan 0.000 0.564 51 H N -0.996 117.801 119.070 -0.454 0.000 2.428 51 H HA 0.075 4.478 4.556 -0.256 0.000 0.296 51 H C -0.272 174.486 175.328 -0.950 0.000 1.062 51 H CA 0.925 56.359 56.048 -1.024 0.000 1.350 51 H CB -0.621 28.224 29.762 -1.528 0.000 1.403 51 H HN -0.015 nan 8.280 nan 0.000 0.533 52 F N 0.977 120.946 119.950 0.032 0.000 2.551 52 F HA 0.275 4.649 4.527 -0.255 0.000 0.316 52 F C 1.363 177.164 175.800 0.003 0.000 1.089 52 F CA -1.255 56.751 58.000 0.011 0.000 0.915 52 F CB 1.739 40.747 39.000 0.013 0.000 1.186 52 F HN -0.201 nan 8.300 nan 0.000 0.456 53 K N -0.002 120.518 120.400 0.200 0.000 2.007 53 K HA 0.084 4.251 4.320 -0.255 0.000 0.206 53 K C -0.602 176.117 176.600 0.198 0.000 1.047 53 K CA 1.417 57.810 56.287 0.177 0.000 0.937 53 K CB -0.232 32.346 32.500 0.131 0.000 0.718 53 K HN 0.724 nan 8.250 nan 0.000 0.438 54 D N -1.181 119.305 120.400 0.142 0.000 2.895 54 D HA 0.121 4.608 4.640 -0.255 0.000 0.320 54 D C 0.135 176.467 176.300 0.053 0.000 1.249 54 D CA -0.955 53.112 54.000 0.112 0.000 0.997 54 D CB 0.935 41.815 40.800 0.134 0.000 1.430 54 D HN -0.067 nan 8.370 nan 0.000 0.558 55 K N -0.377 120.056 120.400 0.055 0.000 2.167 55 K HA 0.014 4.181 4.320 -0.255 0.000 0.203 55 K C 1.577 178.225 176.600 0.079 0.000 1.052 55 K CA 0.936 57.252 56.287 0.048 0.000 0.956 55 K CB -0.084 32.437 32.500 0.035 0.000 0.735 55 K HN 0.317 nan 8.250 nan 0.000 0.451 56 S N 1.515 117.268 115.700 0.087 0.000 2.351 56 S HA -0.149 4.168 4.470 -0.255 0.000 0.220 56 S C 0.887 175.573 174.600 0.144 0.000 1.035 56 S CA 1.943 60.215 58.200 0.121 0.000 1.031 56 S CB -0.317 62.941 63.200 0.097 0.000 0.928 56 S HN 0.419 nan 8.310 nan 0.000 0.433 57 D N 0.358 120.827 120.400 0.115 0.000 2.319 57 D HA 0.166 4.653 4.640 -0.255 0.000 0.230 57 D C 1.167 177.539 176.300 0.119 0.000 1.094 57 D CA -0.006 54.061 54.000 0.112 0.000 0.856 57 D CB 0.189 41.052 40.800 0.106 0.000 0.915 57 D HN 0.176 nan 8.370 nan 0.000 0.517 58 L N -1.002 120.261 121.223 0.065 0.000 2.388 58 L HA 0.249 4.437 4.340 -0.255 0.000 0.209 58 L C 1.363 178.231 176.870 -0.003 0.000 1.061 58 L CA 0.931 55.695 54.840 -0.126 0.000 0.834 58 L CB -0.285 41.575 42.059 -0.332 0.000 1.029 58 L HN -0.022 nan 8.230 nan 0.000 0.473 59 F N -0.081 119.846 119.950 -0.038 0.000 2.456 59 F HA 0.009 4.381 4.527 -0.259 0.000 0.298 59 F C 2.208 178.078 175.800 0.117 0.000 1.104 59 F CA 1.183 59.177 58.000 -0.011 0.000 1.435 59 F CB -0.217 38.706 39.000 -0.129 0.000 1.078 59 F HN 0.077 nan 8.300 nan 0.000 0.546 60 S N -0.159 115.602 115.700 0.101 0.000 2.406 60 S HA -0.169 4.148 4.470 -0.255 0.000 0.228 60 S C 1.813 176.439 174.600 0.043 0.000 1.020 60 S CA 1.183 59.424 58.200 0.067 0.000 0.965 60 S CB -0.225 63.010 63.200 0.059 0.000 0.798 60 S HN 0.431 nan 8.310 nan 0.000 0.488 61 E N 1.690 121.911 120.200 0.035 0.000 2.047 61 E HA -0.038 4.159 4.350 -0.255 0.000 0.191 61 E C 1.725 178.334 176.600 0.015 0.000 0.987 61 E CA 1.005 57.433 56.400 0.047 0.000 0.799 61 E CB -0.323 29.424 29.700 0.078 0.000 0.752 61 E HN 0.546 nan 8.360 nan 0.000 0.449 62 I N -0.477 120.063 120.570 -0.049 0.000 2.361 62 I HA -0.219 3.798 4.170 -0.255 0.000 0.251 62 I C 2.063 178.127 176.117 -0.088 0.000 1.133 62 I CA 0.687 61.938 61.300 -0.081 0.000 1.413 62 I CB -0.361 37.574 38.000 -0.108 0.000 1.073 62 I HN 0.296 nan 8.210 nan 0.000 0.424 63 W N 2.020 123.139 121.300 -0.302 0.000 2.443 63 W HA -0.100 4.427 4.660 -0.222 0.000 0.296 63 W C 2.513 178.949 176.519 -0.138 0.000 1.202 63 W CA 1.708 58.900 57.345 -0.255 0.000 1.312 63 W CB -0.146 29.120 29.460 -0.324 0.000 1.120 63 W HN 0.261 nan 8.180 nan 0.000 0.536 64 E N 0.085 120.365 120.200 0.135 0.000 2.030 64 E HA -0.172 4.025 4.350 -0.255 0.000 0.189 64 E C 2.397 179.029 176.600 0.053 0.000 0.974 64 E CA 0.880 57.317 56.400 0.062 0.000 0.807 64 E CB -0.709 29.005 29.700 0.024 0.000 0.771 64 E HN 0.107 nan 8.360 nan 0.000 0.451 65 L N 1.676 122.929 121.223 0.050 0.000 2.079 65 L HA -0.105 4.082 4.340 -0.255 0.000 0.210 65 L C 1.418 178.311 176.870 0.037 0.000 1.081 65 L CA 1.537 56.404 54.840 0.044 0.000 0.752 65 L CB -0.289 41.803 42.059 0.055 0.000 0.896 65 L HN 0.155 nan 8.230 nan 0.000 0.433 66 S N 1.426 117.149 115.700 0.037 0.000 3.988 66 S HA -0.005 4.312 4.470 -0.255 0.000 0.180 66 S C 0.350 174.980 174.600 0.051 0.000 1.242 66 S CA -0.554 57.668 58.200 0.036 0.000 0.947 66 S CB -1.326 61.889 63.200 0.024 0.000 1.519 66 S HN 0.472 nan 8.310 nan 0.000 0.439 67 E N 0.836 121.060 120.200 0.040 0.000 2.653 67 E HA -0.096 4.101 4.350 -0.255 0.000 0.264 67 E C -0.469 176.157 176.600 0.043 0.000 0.949 67 E CA 0.175 56.596 56.400 0.036 0.000 0.953 67 E CB 0.059 29.773 29.700 0.022 0.000 0.925 67 E HN 0.334 nan 8.360 nan 0.000 0.475 68 S N 2.845 118.570 115.700 0.043 0.000 3.597 68 S HA -0.056 4.261 4.470 -0.255 0.000 0.208 68 S C -0.495 174.132 174.600 0.044 0.000 1.091 68 S CA -0.061 58.171 58.200 0.052 0.000 1.103 68 S CB -1.001 62.224 63.200 0.041 0.000 1.369 68 S HN 0.334 nan 8.310 nan 0.000 0.447 69 N N 2.264 120.989 118.700 0.042 0.000 2.469 69 N HA 0.305 4.892 4.740 -0.255 0.000 0.239 69 N C 1.319 176.876 175.510 0.079 0.000 1.053 69 N CA -0.418 52.655 53.050 0.039 0.000 0.937 69 N CB 0.110 38.606 38.487 0.016 0.000 1.163 69 N HN 0.413 nan 8.380 nan 0.000 0.509 70 I N -0.466 120.171 120.570 0.111 0.000 4.791 70 I HA -0.314 3.703 4.170 -0.255 0.000 0.060 70 I C 1.379 177.534 176.117 0.062 0.000 0.646 70 I CA 1.572 62.939 61.300 0.111 0.000 0.553 70 I CB -0.964 37.113 38.000 0.127 0.000 0.510 70 I HN 0.428 nan 8.210 nan 0.000 0.219 71 G N 0.729 109.565 108.800 0.061 0.000 3.090 71 G HA2 0.199 4.006 3.960 -0.255 0.000 0.259 71 G HA3 0.199 4.006 3.960 -0.255 0.000 0.259 71 G C 0.569 175.486 174.900 0.027 0.000 0.797 71 G CA 0.489 45.617 45.100 0.047 0.000 2.032 71 G HN 0.767 nan 8.290 nan 0.000 0.614 72 E N 0.613 120.819 120.200 0.011 0.000 2.703 72 E HA 0.095 4.292 4.350 -0.255 0.000 0.214 72 E C 1.600 178.181 176.600 -0.031 0.000 0.944 72 E CA -0.201 56.197 56.400 -0.005 0.000 1.299 72 E CB 0.320 30.017 29.700 -0.006 0.000 1.189 72 E HN 0.408 nan 8.360 nan 0.000 0.597 73 L N 1.110 122.303 121.223 -0.050 0.000 1.993 73 L HA -0.094 4.093 4.340 -0.255 0.000 0.206 73 L C 2.304 179.169 176.870 -0.009 0.000 1.074 73 L CA 1.615 56.392 54.840 -0.105 0.000 0.746 73 L CB -0.549 41.392 42.059 -0.197 0.000 0.896 73 L HN 0.236 nan 8.230 nan 0.000 0.435 74 E N 0.427 120.682 120.200 0.091 0.000 2.813 74 E HA -0.356 3.841 4.350 -0.255 0.000 0.233 74 E C 1.863 178.513 176.600 0.084 0.000 0.922 74 E CA 3.055 59.525 56.400 0.117 0.000 1.351 74 E CB -0.449 29.292 29.700 0.069 0.000 1.349 74 E HN 0.402 nan 8.360 nan 0.000 0.485 75 L N 0.237 121.483 121.223 0.039 0.000 2.351 75 L HA -0.098 4.089 4.340 -0.255 0.000 0.220 75 L C 1.745 178.617 176.870 0.004 0.000 1.127 75 L CA 1.729 56.583 54.840 0.023 0.000 0.786 75 L CB -1.044 41.023 42.059 0.014 0.000 0.914 75 L HN 0.172 nan 8.230 nan 0.000 0.443 76 E N -1.615 118.574 120.200 -0.018 0.000 2.431 76 E HA 0.019 4.216 4.350 -0.255 0.000 0.200 76 E C 2.108 178.656 176.600 -0.088 0.000 0.995 76 E CA 0.417 56.777 56.400 -0.067 0.000 0.915 76 E CB -0.288 29.346 29.700 -0.109 0.000 0.930 76 E HN 0.590 nan 8.360 nan 0.000 0.496 77 Y N 1.838 122.071 120.300 -0.111 0.000 2.263 77 Y HA -0.090 4.306 4.550 -0.256 0.000 0.292 77 Y C 2.406 178.208 175.900 -0.163 0.000 1.130 77 Y CA 0.859 58.867 58.100 -0.152 0.000 1.179 77 Y CB 0.400 38.806 38.460 -0.089 0.000 0.998 77 Y HN 0.041 nan 8.280 nan 0.000 0.532 78 Q N -0.585 119.274 119.800 0.097 0.000 2.291 78 Q HA -0.151 4.036 4.340 -0.255 0.000 0.205 78 Q C 2.355 178.367 176.000 0.020 0.000 0.970 78 Q CA 0.769 56.608 55.803 0.059 0.000 0.876 78 Q CB -0.067 28.701 28.738 0.051 0.000 0.935 78 Q HN 0.503 nan 8.270 nan 0.000 0.455 79 A N 1.474 124.283 122.820 -0.018 0.000 1.930 79 A HA -0.183 3.984 4.320 -0.255 0.000 0.217 79 A C 1.878 179.421 177.584 -0.069 0.000 1.175 79 A CA 1.221 53.238 52.037 -0.034 0.000 0.627 79 A CB -0.116 18.856 19.000 -0.047 0.000 0.815 79 A HN 0.171 nan 8.150 nan 0.000 0.443 80 K N -1.386 118.909 120.400 -0.175 0.000 2.057 80 K HA -0.017 4.150 4.320 -0.255 0.000 0.206 80 K C -0.631 175.822 176.600 -0.244 0.000 1.050 80 K CA 0.773 56.863 56.287 -0.328 0.000 0.935 80 K CB -0.091 32.022 32.500 -0.646 0.000 0.715 80 K HN 0.449 nan 8.250 nan 0.000 0.439 81 F N 1.619 121.598 119.950 0.048 0.000 2.310 81 F HA 0.247 4.620 4.527 -0.257 0.000 0.365 81 F C -1.771 174.035 175.800 0.010 0.000 1.080 81 F CA -3.304 54.708 58.000 0.019 0.000 1.187 81 F CB 0.751 39.752 39.000 0.000 0.000 1.465 81 F HN -0.095 nan 8.300 nan 0.000 0.496 82 P HA -0.068 nan 4.420 nan 0.000 0.212 82 P C 1.390 178.740 177.300 0.083 0.000 1.180 82 P CA 1.633 64.789 63.100 0.093 0.000 0.906 82 P CB 0.374 32.118 31.700 0.074 0.000 0.782 83 G N -1.172 107.675 108.800 0.079 0.000 3.337 83 G HA2 0.007 3.815 3.960 -0.255 0.000 0.246 83 G HA3 0.007 3.815 3.960 -0.255 0.000 0.246 83 G C -0.123 174.804 174.900 0.044 0.000 1.131 83 G CA 0.036 45.176 45.100 0.067 0.000 0.773 83 G HN 0.185 nan 8.290 nan 0.000 0.544 84 D N 0.928 121.350 120.400 0.036 0.000 2.412 84 D HA 0.248 4.735 4.640 -0.255 0.000 0.224 84 D C -1.343 174.927 176.300 -0.050 0.000 1.093 84 D CA -1.952 52.042 54.000 -0.009 0.000 0.850 84 D CB 2.630 43.411 40.800 -0.031 0.000 1.046 84 D HN 0.031 nan 8.370 nan 0.000 0.507 85 P HA -0.036 nan 4.420 nan 0.000 0.219 85 P C 1.800 179.024 177.300 -0.125 0.000 1.154 85 P CA 0.090 63.052 63.100 -0.230 0.000 0.826 85 P CB 0.925 32.385 31.700 -0.400 0.000 0.795 86 L N 0.556 121.727 121.223 -0.086 0.000 2.156 86 L HA -0.059 4.128 4.340 -0.255 0.000 0.208 86 L C 2.334 179.165 176.870 -0.066 0.000 1.095 86 L CA 1.860 56.664 54.840 -0.059 0.000 0.770 86 L CB -0.511 41.523 42.059 -0.042 0.000 0.914 86 L HN 0.094 nan 8.230 nan 0.000 0.439 87 S N -1.879 113.762 115.700 -0.100 0.000 2.561 87 S HA -0.045 4.272 4.470 -0.255 0.000 0.225 87 S C 1.490 176.071 174.600 -0.032 0.000 0.977 87 S CA 0.514 58.618 58.200 -0.159 0.000 0.926 87 S CB 0.049 63.009 63.200 -0.401 0.000 0.769 87 S HN 0.215 nan 8.310 nan 0.000 0.533 88 V N 0.736 120.651 119.914 0.001 0.000 2.672 88 V HA 0.178 4.145 4.120 -0.255 0.000 0.242 88 V C 2.188 178.254 176.094 -0.047 0.000 1.059 88 V CA 0.806 63.104 62.300 -0.003 0.000 1.081 88 V CB -0.538 31.299 31.823 0.023 0.000 0.752 88 V HN 0.467 nan 8.190 nan 0.000 0.472 89 L N 0.801 122.006 121.223 -0.031 0.000 2.187 89 L HA -0.160 4.027 4.340 -0.255 0.000 0.213 89 L C 2.473 179.350 176.870 0.012 0.000 1.100 89 L CA 2.041 56.879 54.840 -0.002 0.000 0.765 89 L CB -0.582 41.477 42.059 -0.001 0.000 0.904 89 L HN 0.267 nan 8.230 nan 0.000 0.437 90 R N -0.484 120.007 120.500 -0.016 0.000 2.082 90 R HA -0.214 3.973 4.340 -0.255 0.000 0.228 90 R C 2.170 178.445 176.300 -0.041 0.000 1.140 90 R CA 1.922 58.010 56.100 -0.020 0.000 0.920 90 R CB -0.361 29.907 30.300 -0.054 0.000 0.828 90 R HN 0.286 nan 8.270 nan 0.000 0.430 91 E N 0.170 120.293 120.200 -0.128 0.000 2.358 91 E HA -0.044 4.153 4.350 -0.255 0.000 0.195 91 E C 1.706 178.168 176.600 -0.230 0.000 1.010 91 E CA 0.431 56.688 56.400 -0.237 0.000 0.856 91 E CB -0.048 29.354 29.700 -0.497 0.000 0.795 91 E HN 0.461 nan 8.360 nan 0.000 0.504 92 I N -0.307 120.175 120.570 -0.147 0.000 2.315 92 I HA -0.219 3.798 4.170 -0.255 0.000 0.248 92 I C 1.568 177.761 176.117 0.127 0.000 1.117 92 I CA 0.861 62.181 61.300 0.033 0.000 1.404 92 I CB 0.170 38.198 38.000 0.047 0.000 1.071 92 I HN 0.165 nan 8.210 nan 0.000 0.419 93 L N 0.111 121.391 121.223 0.095 0.000 2.131 93 L HA -0.154 4.033 4.340 -0.255 0.000 0.206 93 L C 2.391 179.335 176.870 0.123 0.000 1.087 93 L CA 0.508 55.422 54.840 0.124 0.000 0.767 93 L CB -0.469 41.665 42.059 0.125 0.000 0.917 93 L HN 0.209 nan 8.230 nan 0.000 0.441 94 I N -0.236 120.394 120.570 0.100 0.000 2.264 94 I HA -0.336 3.681 4.170 -0.255 0.000 0.248 94 I C 2.449 178.635 176.117 0.116 0.000 1.111 94 I CA 1.823 63.177 61.300 0.091 0.000 1.382 94 I CB -1.186 36.855 38.000 0.069 0.000 1.060 94 I HN 0.377 nan 8.210 nan 0.000 0.418 95 H N 1.081 120.206 119.070 0.092 0.000 2.363 95 H HA -0.081 4.321 4.556 -0.257 0.000 0.301 95 H C 2.218 177.601 175.328 0.091 0.000 1.074 95 H CA 1.957 58.079 56.048 0.123 0.000 1.354 95 H CB 0.133 30.026 29.762 0.218 0.000 1.397 95 H HN 0.135 nan 8.280 nan 0.000 0.516 96 V N -1.100 118.937 119.914 0.206 0.000 2.490 96 V HA -0.152 3.815 4.120 -0.255 0.000 0.250 96 V C 2.086 178.216 176.094 0.060 0.000 1.061 96 V CA 1.522 63.911 62.300 0.149 0.000 1.064 96 V CB -0.790 31.133 31.823 0.166 0.000 0.670 96 V HN 0.240 nan 8.190 nan 0.000 0.461 97 L N 0.565 121.809 121.223 0.036 0.000 2.049 97 L HA 0.047 4.234 4.340 -0.255 0.000 0.203 97 L C 2.752 179.554 176.870 -0.114 0.000 1.074 97 L CA 2.071 56.901 54.840 -0.018 0.000 0.749 97 L CB -0.841 41.228 42.059 0.017 0.000 0.907 97 L HN 0.359 nan 8.230 nan 0.000 0.439 98 E N -1.171 118.958 120.200 -0.120 0.000 2.358 98 E HA -0.108 4.089 4.350 -0.255 0.000 0.195 98 E C 2.067 178.548 176.600 -0.197 0.000 1.010 98 E CA 0.976 57.275 56.400 -0.169 0.000 0.856 98 E CB 0.008 29.636 29.700 -0.121 0.000 0.795 98 E HN 0.535 nan 8.360 nan 0.000 0.504 99 S N -0.063 115.499 115.700 -0.231 0.000 2.496 99 S HA -0.047 4.270 4.470 -0.255 0.000 0.224 99 S C 1.919 176.471 174.600 -0.079 0.000 0.996 99 S CA 0.696 58.773 58.200 -0.205 0.000 0.927 99 S CB -0.156 62.866 63.200 -0.296 0.000 0.774 99 S HN 0.038 nan 8.310 nan 0.000 0.524 100 T N 1.933 116.448 114.554 -0.065 0.000 3.007 100 T HA 0.057 4.254 4.350 -0.255 0.000 0.270 100 T C 1.647 176.353 174.700 0.009 0.000 1.107 100 T CA 1.101 63.206 62.100 0.008 0.000 1.118 100 T CB -0.257 68.624 68.868 0.022 0.000 0.889 100 T HN 0.345 nan 8.240 nan 0.000 0.506 101 V N 1.741 121.579 119.914 -0.126 0.000 2.521 101 V HA -0.061 3.906 4.120 -0.255 0.000 0.239 101 V C 2.960 179.060 176.094 0.010 0.000 1.053 101 V CA 1.724 63.970 62.300 -0.089 0.000 1.073 101 V CB -0.960 30.702 31.823 -0.267 0.000 0.746 101 V HN 0.597 nan 8.190 nan 0.000 0.476 102 T N -1.667 112.864 114.554 -0.037 0.000 2.812 102 T HA -0.087 4.111 4.350 -0.255 0.000 0.264 102 T C 0.899 175.601 174.700 0.004 0.000 1.042 102 T CA 0.727 62.817 62.100 -0.016 0.000 1.140 102 T CB -0.106 68.738 68.868 -0.040 0.000 0.870 102 T HN 0.425 nan 8.240 nan 0.000 0.445 103 E N 1.463 121.662 120.200 -0.001 0.000 2.130 103 E HA 0.122 4.319 4.350 -0.255 0.000 0.284 103 E C 0.811 177.430 176.600 0.031 0.000 1.018 103 E CA -0.205 56.204 56.400 0.015 0.000 0.817 103 E CB 0.967 30.676 29.700 0.015 0.000 1.078 103 E HN 0.488 nan 8.360 nan 0.000 0.396 104 E N 4.057 124.275 120.200 0.029 0.000 2.106 104 E HA -0.153 4.044 4.350 -0.255 0.000 0.192 104 E C 0.887 177.503 176.600 0.027 0.000 0.984 104 E CA 0.682 57.101 56.400 0.031 0.000 0.806 104 E CB 0.280 29.992 29.700 0.020 0.000 0.750 104 E HN 0.441 nan 8.360 nan 0.000 0.458 105 R N -0.040 120.472 120.500 0.020 0.000 2.386 105 R HA 0.036 4.223 4.340 -0.255 0.000 0.216 105 R C 1.577 177.886 176.300 0.016 0.000 1.119 105 R CA 0.316 56.424 56.100 0.013 0.000 1.158 105 R CB 0.111 30.417 30.300 0.010 0.000 1.057 105 R HN 0.075 nan 8.270 nan 0.000 0.489 106 R N -1.391 119.126 120.500 0.028 0.000 2.709 106 R HA 0.135 4.322 4.340 -0.255 0.000 0.200 106 R C 1.485 177.822 176.300 0.061 0.000 0.974 106 R CA -0.245 55.875 56.100 0.032 0.000 1.416 106 R CB 0.400 30.727 30.300 0.044 0.000 1.709 106 R HN 0.010 nan 8.270 nan 0.000 0.546 107 R N 0.749 121.294 120.500 0.074 0.000 2.097 107 R HA -0.122 4.065 4.340 -0.255 0.000 0.236 107 R C 2.037 178.398 176.300 0.101 0.000 1.135 107 R CA 2.048 58.216 56.100 0.113 0.000 0.934 107 R CB -0.336 30.026 30.300 0.102 0.000 0.846 107 R HN 0.119 nan 8.270 nan 0.000 0.431 108 L N 0.174 121.436 121.223 0.065 0.000 2.044 108 L HA -0.125 4.062 4.340 -0.255 0.000 0.205 108 L C 2.539 179.440 176.870 0.052 0.000 1.075 108 L CA 0.804 55.679 54.840 0.058 0.000 0.747 108 L CB -0.540 41.545 42.059 0.044 0.000 0.903 108 L HN 0.184 nan 8.230 nan 0.000 0.435 109 L N -0.599 120.635 121.223 0.018 0.000 1.997 109 L HA -0.287 3.901 4.340 -0.255 0.000 0.216 109 L C 2.729 179.538 176.870 -0.103 0.000 1.074 109 L CA 1.587 56.394 54.840 -0.054 0.000 0.763 109 L CB -0.142 41.859 42.059 -0.096 0.000 0.890 109 L HN 0.320 nan 8.230 nan 0.000 0.434 110 M N -1.273 118.316 119.600 -0.020 0.000 2.254 110 M HA -0.194 4.133 4.480 -0.255 0.000 0.265 110 M C 2.102 178.519 176.300 0.195 0.000 1.066 110 M CA 1.345 56.679 55.300 0.056 0.000 1.123 110 M CB -0.943 31.779 32.600 0.204 0.000 1.388 110 M HN 0.346 nan 8.290 nan 0.000 0.425 111 E N 0.631 120.938 120.200 0.179 0.000 2.153 111 E HA -0.163 4.035 4.350 -0.255 0.000 0.194 111 E C 1.900 178.588 176.600 0.146 0.000 0.988 111 E CA 0.946 57.481 56.400 0.225 0.000 0.811 111 E CB 0.067 29.873 29.700 0.176 0.000 0.746 111 E HN 0.473 nan 8.360 nan 0.000 0.466 112 I N 0.174 120.782 120.570 0.063 0.000 2.233 112 I HA -0.237 3.780 4.170 -0.255 0.000 0.243 112 I C 2.150 178.233 176.117 -0.056 0.000 1.093 112 I CA 0.515 61.821 61.300 0.010 0.000 1.380 112 I CB -0.157 37.876 38.000 0.055 0.000 1.067 112 I HN 0.121 nan 8.210 nan 0.000 0.413 113 I N 0.319 120.807 120.570 -0.137 0.000 2.194 113 I HA -0.314 3.703 4.170 -0.255 0.000 0.246 113 I C 2.128 178.129 176.117 -0.194 0.000 1.093 113 I CA 2.149 63.281 61.300 -0.280 0.000 1.355 113 I CB -0.438 37.106 38.000 -0.760 0.000 1.046 113 I HN 0.070 nan 8.210 nan 0.000 0.413 114 F N -1.473 118.394 119.950 -0.139 0.000 2.262 114 F HA -0.036 4.341 4.527 -0.249 0.000 0.292 114 F C 2.270 177.869 175.800 -0.334 0.000 1.081 114 F CA 1.102 58.901 58.000 -0.335 0.000 1.355 114 F CB -0.090 38.442 39.000 -0.780 0.000 1.069 114 F HN 0.112 nan 8.300 nan 0.000 0.506 115 H N -1.550 117.681 119.070 0.269 0.000 3.255 115 H HA 0.291 4.697 4.556 -0.249 0.000 0.256 115 H C 0.531 175.894 175.328 0.060 0.000 1.049 115 H CA 0.250 56.409 56.048 0.186 0.000 1.202 115 H CB 0.264 30.140 29.762 0.191 0.000 1.497 115 H HN 0.173 nan 8.280 nan 0.000 0.503 116 K N 0.660 121.100 120.400 0.067 0.000 2.646 116 K HA 0.293 4.460 4.320 -0.255 0.000 0.206 116 K C -0.569 175.899 176.600 -0.220 0.000 1.069 116 K CA -0.054 56.208 56.287 -0.041 0.000 1.067 116 K CB 0.912 33.406 32.500 -0.010 0.000 0.807 116 K HN -0.013 nan 8.250 nan 0.000 0.482 117 C N 1.370 120.482 119.300 -0.312 0.000 2.607 117 C HA 0.271 4.578 4.460 -0.255 0.000 0.350 117 C C -0.962 173.638 174.990 -0.650 0.000 1.101 117 C CA -0.549 58.106 59.018 -0.606 0.000 1.282 117 C CB 0.768 27.981 27.740 -0.879 0.000 1.825 117 C HN 0.443 nan 8.230 nan 0.000 0.460 118 E N 3.969 123.875 120.200 -0.491 0.000 2.152 118 E HA 0.239 4.436 4.350 -0.255 0.000 0.285 118 E C -0.922 175.470 176.600 -0.347 0.000 1.043 118 E CA -0.085 56.129 56.400 -0.311 0.000 0.839 118 E CB 0.681 30.290 29.700 -0.152 0.000 1.069 118 E HN 0.620 nan 8.360 nan 0.000 0.399 119 F N 4.166 124.103 119.950 -0.022 0.000 2.661 119 F HA 0.019 4.417 4.527 -0.216 0.000 0.356 119 F C 1.017 176.817 175.800 0.000 0.000 1.244 119 F CA -0.261 57.739 58.000 0.000 0.000 1.290 119 F CB -0.299 38.719 39.000 0.030 0.000 1.677 119 F HN 0.290 nan 8.300 nan 0.000 0.649 120 V N -1.717 118.245 119.914 0.081 0.000 4.454 120 V HA 0.415 4.382 4.120 -0.255 0.000 0.159 120 V C 1.362 177.474 176.094 0.031 0.000 1.262 120 V CA 0.168 62.502 62.300 0.058 0.000 1.223 120 V CB -0.795 31.049 31.823 0.036 0.000 1.452 120 V HN 0.242 nan 8.190 nan 0.000 0.595 121 G N 1.059 109.857 108.800 -0.002 0.000 2.734 121 G HA2 0.350 4.157 3.960 -0.255 0.000 0.287 121 G HA3 0.350 4.157 3.960 -0.255 0.000 0.287 121 G C 0.511 175.413 174.900 0.004 0.000 0.728 121 G CA 1.015 46.114 45.100 -0.002 0.000 1.999 121 G HN 0.813 nan 8.290 nan 0.000 0.535 122 E N 0.468 120.683 120.200 0.026 0.000 3.680 122 E HA -0.277 3.920 4.350 -0.255 0.000 0.309 122 E C 1.771 178.401 176.600 0.050 0.000 0.793 122 E CA 1.393 57.816 56.400 0.038 0.000 1.083 122 E CB -0.567 29.156 29.700 0.039 0.000 1.548 122 E HN 0.595 nan 8.360 nan 0.000 0.456 123 M N -1.257 118.366 119.600 0.039 0.000 2.595 123 M HA 0.122 4.449 4.480 -0.255 0.000 0.248 123 M C 2.085 178.493 176.300 0.180 0.000 1.119 123 M CA 1.066 56.410 55.300 0.074 0.000 1.079 123 M CB -0.002 32.562 32.600 -0.060 0.000 1.472 123 M HN 0.282 nan 8.290 nan 0.000 0.501 124 A N 0.777 123.674 122.820 0.128 0.000 2.119 124 A HA 0.011 4.178 4.320 -0.255 0.000 0.217 124 A C 2.162 179.799 177.584 0.088 0.000 1.153 124 A CA 1.286 53.397 52.037 0.124 0.000 0.692 124 A CB -0.644 18.405 19.000 0.082 0.000 0.799 124 A HN 0.402 nan 8.150 nan 0.000 0.458 125 V N -1.689 118.273 119.914 0.080 0.000 2.878 125 V HA -0.040 3.927 4.120 -0.255 0.000 0.250 125 V C 2.069 178.192 176.094 0.048 0.000 1.075 125 V CA 1.449 63.780 62.300 0.052 0.000 1.096 125 V CB -0.762 31.088 31.823 0.044 0.000 0.724 125 V HN 0.554 nan 8.190 nan 0.000 0.467 126 V N -1.744 118.230 119.914 0.101 0.000 3.217 126 V HA -0.038 3.929 4.120 -0.255 0.000 0.264 126 V C 2.325 178.455 176.094 0.060 0.000 1.135 126 V CA 1.832 64.192 62.300 0.100 0.000 1.142 126 V CB -0.679 31.286 31.823 0.237 0.000 0.754 126 V HN 0.605 nan 8.190 nan 0.000 0.484 127 Q N 0.211 120.064 119.800 0.088 0.000 2.049 127 Q HA -0.232 3.955 4.340 -0.255 0.000 0.198 127 Q C 2.402 178.335 176.000 -0.111 0.000 0.971 127 Q CA 2.025 57.806 55.803 -0.036 0.000 0.833 127 Q CB -0.074 28.654 28.738 -0.017 0.000 0.896 127 Q HN 0.706 nan 8.270 nan 0.000 0.434 128 Q N -0.086 119.674 119.800 -0.067 0.000 2.119 128 Q HA -0.039 4.148 4.340 -0.255 0.000 0.201 128 Q C 1.612 177.542 176.000 -0.117 0.000 0.972 128 Q CA 1.538 57.293 55.803 -0.081 0.000 0.847 128 Q CB -0.273 28.439 28.738 -0.044 0.000 0.903 128 Q HN 0.435 nan 8.270 nan 0.000 0.433 129 A N -0.365 122.380 122.820 -0.126 0.000 2.172 129 A HA -0.153 4.014 4.320 -0.255 0.000 0.216 129 A C 1.839 179.241 177.584 -0.304 0.000 1.154 129 A CA 1.605 53.536 52.037 -0.176 0.000 0.701 129 A CB -0.306 18.606 19.000 -0.146 0.000 0.789 129 A HN 0.443 nan 8.150 nan 0.000 0.465 130 Q N -0.757 118.835 119.800 -0.346 0.000 2.471 130 Q HA 0.169 4.356 4.340 -0.255 0.000 0.241 130 Q C 1.888 177.701 176.000 -0.311 0.000 0.886 130 Q CA 0.689 56.210 55.803 -0.470 0.000 0.953 130 Q CB -0.165 28.169 28.738 -0.673 0.000 1.108 130 Q HN 0.518 nan 8.270 nan 0.000 0.575 131 R N 0.252 120.613 120.500 -0.231 0.000 2.103 131 R HA -0.118 4.069 4.340 -0.255 0.000 0.242 131 R C 1.817 178.022 176.300 -0.158 0.000 1.142 131 R CA 1.701 57.699 56.100 -0.171 0.000 0.960 131 R CB -0.283 29.946 30.300 -0.120 0.000 0.858 131 R HN 0.306 nan 8.270 nan 0.000 0.439 132 N N 0.286 118.896 118.700 -0.151 0.000 2.250 132 N HA -0.062 4.525 4.740 -0.255 0.000 0.181 132 N C 1.541 176.960 175.510 -0.152 0.000 1.017 132 N CA 0.592 53.566 53.050 -0.125 0.000 0.866 132 N CB 0.056 38.482 38.487 -0.102 0.000 0.985 132 N HN 0.111 nan 8.380 nan 0.000 0.429 133 L N -0.482 120.619 121.223 -0.203 0.000 2.141 133 L HA -0.104 4.083 4.340 -0.255 0.000 0.209 133 L C 2.294 179.034 176.870 -0.216 0.000 1.094 133 L CA 0.855 55.567 54.840 -0.213 0.000 0.763 133 L CB -0.268 41.613 42.059 -0.297 0.000 0.908 133 L HN 0.392 nan 8.230 nan 0.000 0.437 134 C N -0.834 118.309 119.300 -0.262 0.000 2.464 134 C HA -0.036 4.271 4.460 -0.255 0.000 0.278 134 C C 2.524 177.220 174.990 -0.490 0.000 1.375 134 C CA 0.158 58.964 59.018 -0.353 0.000 1.761 134 C CB -0.654 26.867 27.740 -0.366 0.000 1.944 134 C HN 0.489 nan 8.230 nan 0.000 0.509 135 L N 0.974 122.011 121.223 -0.309 0.000 2.156 135 L HA 0.033 4.220 4.340 -0.255 0.000 0.208 135 L C 2.411 179.248 176.870 -0.055 0.000 1.095 135 L CA 1.770 56.516 54.840 -0.157 0.000 0.770 135 L CB -0.845 41.194 42.059 -0.034 0.000 0.914 135 L HN 0.285 nan 8.230 nan 0.000 0.439 136 E N -1.553 118.599 120.200 -0.081 0.000 2.150 136 E HA -0.154 4.043 4.350 -0.255 0.000 0.193 136 E C 2.434 179.017 176.600 -0.029 0.000 0.985 136 E CA 1.068 57.444 56.400 -0.039 0.000 0.814 136 E CB -0.143 29.526 29.700 -0.051 0.000 0.752 136 E HN 0.266 nan 8.360 nan 0.000 0.466 137 S N -0.999 114.649 115.700 -0.087 0.000 2.406 137 S HA -0.105 4.212 4.470 -0.255 0.000 0.228 137 S C 1.620 176.240 174.600 0.033 0.000 1.020 137 S CA 0.668 58.834 58.200 -0.057 0.000 0.965 137 S CB -0.252 62.880 63.200 -0.114 0.000 0.798 137 S HN 0.422 nan 8.310 nan 0.000 0.488 138 Y N 1.334 121.638 120.300 0.007 0.000 2.274 138 Y HA -0.153 4.357 4.550 -0.067 0.000 0.290 138 Y C 1.530 177.430 175.900 0.000 0.000 1.145 138 Y CA 1.046 59.151 58.100 0.008 0.000 1.203 138 Y CB 0.035 38.498 38.460 0.004 0.000 0.984 138 Y HN 0.540 nan 8.280 nan 0.000 0.533 139 D N -2.047 118.445 120.400 0.153 0.000 2.513 139 D HA 0.090 4.577 4.640 -0.255 0.000 0.222 139 D C 1.373 177.703 176.300 0.050 0.000 1.210 139 D CA -0.193 53.855 54.000 0.081 0.000 0.825 139 D CB -0.127 40.712 40.800 0.064 0.000 1.037 139 D HN -0.010 nan 8.370 nan 0.000 0.506 140 R N 0.387 120.916 120.500 0.048 0.000 2.246 140 R HA 0.132 4.319 4.340 -0.255 0.000 0.199 140 R C 0.884 177.208 176.300 0.040 0.000 0.984 140 R CA 0.413 56.535 56.100 0.036 0.000 1.015 140 R CB 0.174 30.489 30.300 0.025 0.000 0.930 140 R HN 0.125 nan 8.270 nan 0.000 0.475 141 I N 0.399 121.000 120.570 0.052 0.000 2.628 141 I HA -0.057 3.960 4.170 -0.255 0.000 0.255 141 I C 1.807 177.928 176.117 0.007 0.000 1.119 141 I CA 0.997 62.320 61.300 0.038 0.000 1.448 141 I CB -1.051 36.990 38.000 0.067 0.000 1.133 141 I HN 0.125 nan 8.210 nan 0.000 0.438 142 E N 0.697 120.907 120.200 0.017 0.000 2.097 142 E HA -0.264 3.933 4.350 -0.255 0.000 0.196 142 E C 2.103 178.699 176.600 -0.005 0.000 1.000 142 E CA 1.336 57.731 56.400 -0.008 0.000 0.804 142 E CB 0.085 29.787 29.700 0.004 0.000 0.740 142 E HN 0.459 nan 8.360 nan 0.000 0.454 143 Q N -0.399 119.411 119.800 0.016 0.000 2.079 143 Q HA -0.085 4.102 4.340 -0.255 0.000 0.200 143 Q C 2.287 178.324 176.000 0.062 0.000 0.974 143 Q CA 1.432 57.253 55.803 0.031 0.000 0.840 143 Q CB -0.717 28.042 28.738 0.035 0.000 0.898 143 Q HN 0.286 nan 8.270 nan 0.000 0.430 144 T N 1.861 116.442 114.554 0.046 0.000 2.833 144 T HA -0.056 4.141 4.350 -0.255 0.000 0.269 144 T C 2.068 176.772 174.700 0.006 0.000 1.054 144 T CA 0.842 62.964 62.100 0.036 0.000 1.135 144 T CB -0.147 68.721 68.868 0.001 0.000 0.869 144 T HN 0.129 nan 8.240 nan 0.000 0.466 145 L N 0.127 121.329 121.223 -0.035 0.000 2.095 145 L HA 0.032 4.219 4.340 -0.255 0.000 0.204 145 L C 2.738 179.589 176.870 -0.031 0.000 1.080 145 L CA 0.859 55.647 54.840 -0.087 0.000 0.759 145 L CB -0.371 41.588 42.059 -0.167 0.000 0.914 145 L HN 0.009 nan 8.230 nan 0.000 0.439 146 K N -0.692 119.706 120.400 -0.003 0.000 2.097 146 K HA -0.212 3.955 4.320 -0.255 0.000 0.206 146 K C 2.137 178.766 176.600 0.049 0.000 1.049 146 K CA 1.205 57.497 56.287 0.007 0.000 0.933 146 K CB -0.550 31.948 32.500 -0.002 0.000 0.717 146 K HN 0.316 nan 8.250 nan 0.000 0.442 147 H N 0.898 119.950 119.070 -0.030 0.000 2.321 147 H HA -0.083 4.319 4.556 -0.256 0.000 0.300 147 H C 2.066 177.381 175.328 -0.023 0.000 1.087 147 H CA 1.272 57.308 56.048 -0.020 0.000 1.319 147 H CB -0.358 29.397 29.762 -0.013 0.000 1.379 147 H HN 0.119 nan 8.280 nan 0.000 0.501 148 C N 0.258 119.638 119.300 0.133 0.000 2.422 148 C HA -0.069 4.238 4.460 -0.255 0.000 0.279 148 C C 3.027 178.039 174.990 0.037 0.000 1.305 148 C CA 0.714 59.755 59.018 0.039 0.000 1.757 148 C CB -1.060 26.661 27.740 -0.031 0.000 1.962 148 C HN 0.494 nan 8.230 nan 0.000 0.499 149 I N 0.275 120.862 120.570 0.029 0.000 2.928 149 I HA -0.082 3.935 4.170 -0.255 0.000 0.266 149 I C 2.329 178.457 176.117 0.019 0.000 1.234 149 I CA 1.165 62.471 61.300 0.011 0.000 1.483 149 I CB -0.408 37.588 38.000 -0.007 0.000 1.097 149 I HN 0.421 nan 8.210 nan 0.000 0.455 150 E N 0.815 121.038 120.200 0.039 0.000 2.364 150 E HA 0.103 4.300 4.350 -0.255 0.000 0.196 150 E C 2.092 178.719 176.600 0.044 0.000 0.990 150 E CA 0.575 56.989 56.400 0.023 0.000 0.886 150 E CB 0.266 29.956 29.700 -0.016 0.000 0.866 150 E HN 0.408 nan 8.360 nan 0.000 0.493 151 A N 1.546 124.417 122.820 0.087 0.000 2.208 151 A HA -0.042 4.125 4.320 -0.255 0.000 0.209 151 A C 0.925 178.529 177.584 0.034 0.000 1.161 151 A CA 0.117 52.195 52.037 0.068 0.000 0.782 151 A CB -0.241 18.811 19.000 0.086 0.000 0.816 151 A HN 0.147 nan 8.150 nan 0.000 0.477 152 K N -0.717 119.699 120.400 0.027 0.000 4.387 152 K HA -0.166 4.001 4.320 -0.255 0.000 0.290 152 K C 0.079 176.683 176.600 0.006 0.000 0.936 152 K CA 0.910 57.204 56.287 0.012 0.000 0.890 152 K CB -1.151 31.353 32.500 0.007 0.000 1.617 152 K HN 0.574 nan 8.250 nan 0.000 0.437 153 M N 1.869 121.472 119.600 0.004 0.000 2.279 153 M HA 0.203 4.531 4.480 -0.255 0.000 0.299 153 M C 0.281 176.582 176.300 0.002 0.000 0.970 153 M CA 0.083 55.381 55.300 -0.003 0.000 1.065 153 M CB 0.568 33.160 32.600 -0.013 0.000 1.669 153 M HN 0.231 nan 8.290 nan 0.000 0.582 154 L N 0.107 121.330 121.223 0.001 0.000 2.327 154 L HA 0.585 4.772 4.340 -0.255 0.000 0.258 154 L C -2.444 174.427 176.870 0.002 0.000 1.024 154 L CA -2.051 52.792 54.840 0.006 0.000 0.825 154 L CB 1.782 43.833 42.059 -0.014 0.000 1.386 154 L HN -0.222 nan 8.230 nan 0.000 0.417 155 P HA 0.052 nan 4.420 nan 0.000 0.269 155 P C -0.023 177.275 177.300 -0.004 0.000 1.215 155 P CA -0.081 63.021 63.100 0.004 0.000 0.780 155 P CB 0.767 32.473 31.700 0.010 0.000 0.898 156 A N 2.517 125.334 122.820 -0.004 0.000 2.015 156 A HA -0.133 4.034 4.320 -0.255 0.000 0.219 156 A C 1.140 178.718 177.584 -0.010 0.000 1.163 156 A CA 1.649 53.682 52.037 -0.008 0.000 0.646 156 A CB -0.852 18.144 19.000 -0.006 0.000 0.806 156 A HN 0.645 nan 8.150 nan 0.000 0.448 157 D N -0.748 119.647 120.400 -0.008 0.000 2.491 157 D HA 0.205 4.692 4.640 -0.255 0.000 0.228 157 D C 0.089 176.384 176.300 -0.009 0.000 1.183 157 D CA -0.529 53.466 54.000 -0.009 0.000 0.827 157 D CB -0.585 40.211 40.800 -0.006 0.000 0.989 157 D HN 0.222 nan 8.370 nan 0.000 0.494 158 L N 0.823 122.039 121.223 -0.012 0.000 2.462 158 L HA 0.147 4.334 4.340 -0.255 0.000 0.272 158 L C 0.326 177.182 176.870 -0.023 0.000 1.166 158 L CA 0.081 54.914 54.840 -0.013 0.000 0.880 158 L CB 0.450 42.491 42.059 -0.029 0.000 1.142 158 L HN 0.019 nan 8.230 nan 0.000 0.473 159 M N 5.442 125.033 119.600 -0.014 0.000 2.522 159 M HA 0.025 4.352 4.480 -0.255 0.000 0.333 159 M C 1.394 177.671 176.300 -0.038 0.000 1.632 159 M CA 0.251 55.538 55.300 -0.022 0.000 1.293 159 M CB 0.170 32.761 32.600 -0.014 0.000 1.857 159 M HN 0.862 nan 8.290 nan 0.000 0.456 160 T N -0.224 114.300 114.554 -0.051 0.000 2.857 160 T HA -0.135 4.062 4.350 -0.255 0.000 0.266 160 T C 1.715 176.373 174.700 -0.070 0.000 1.048 160 T CA 0.844 62.901 62.100 -0.072 0.000 1.139 160 T CB -0.111 68.721 68.868 -0.061 0.000 0.874 160 T HN 0.631 nan 8.240 nan 0.000 0.455 161 R N 1.474 121.933 120.500 -0.069 0.000 2.073 161 R HA 0.058 4.245 4.340 -0.255 0.000 0.234 161 R C 2.700 178.924 176.300 -0.126 0.000 1.134 161 R CA 1.174 57.209 56.100 -0.108 0.000 0.952 161 R CB -0.211 30.019 30.300 -0.116 0.000 0.850 161 R HN 0.333 nan 8.270 nan 0.000 0.433 162 R N -0.029 120.423 120.500 -0.080 0.000 2.115 162 R HA 0.015 4.202 4.340 -0.255 0.000 0.230 162 R C 2.190 178.501 176.300 0.019 0.000 1.111 162 R CA 1.099 57.171 56.100 -0.047 0.000 0.976 162 R CB -0.354 29.931 30.300 -0.025 0.000 0.870 162 R HN 0.311 nan 8.270 nan 0.000 0.445 163 A N 1.036 123.871 122.820 0.025 0.000 2.121 163 A HA 0.010 4.177 4.320 -0.255 0.000 0.218 163 A C 2.129 179.763 177.584 0.084 0.000 1.154 163 A CA 1.559 53.652 52.037 0.093 0.000 0.679 163 A CB -0.174 18.735 19.000 -0.151 0.000 0.795 163 A HN 0.377 nan 8.150 nan 0.000 0.458 164 A N -0.577 122.259 122.820 0.027 0.000 1.963 164 A HA 0.292 4.459 4.320 -0.255 0.000 0.207 164 A C 1.931 179.597 177.584 0.137 0.000 1.243 164 A CA 0.628 52.717 52.037 0.086 0.000 0.728 164 A CB -0.280 18.766 19.000 0.076 0.000 0.895 164 A HN 0.355 nan 8.150 nan 0.000 0.467 165 I N 0.420 120.961 120.570 -0.047 0.000 2.226 165 I HA -0.228 3.790 4.170 -0.255 0.000 0.245 165 I C 2.126 178.308 176.117 0.109 0.000 1.100 165 I CA 0.936 62.196 61.300 -0.067 0.000 1.374 165 I CB -0.205 37.635 38.000 -0.266 0.000 1.057 165 I HN 0.224 nan 8.210 nan 0.000 0.413 166 I N 0.238 120.865 120.570 0.095 0.000 2.179 166 I HA -0.323 3.694 4.170 -0.255 0.000 0.242 166 I C 2.569 178.797 176.117 0.185 0.000 1.088 166 I CA 1.718 63.092 61.300 0.123 0.000 1.357 166 I CB -0.921 37.128 38.000 0.082 0.000 1.051 166 I HN 0.332 nan 8.210 nan 0.000 0.409 167 M N 0.615 120.347 119.600 0.218 0.000 2.110 167 M HA -0.338 3.989 4.480 -0.255 0.000 0.257 167 M C 2.461 178.915 176.300 0.257 0.000 1.071 167 M CA 2.419 57.872 55.300 0.254 0.000 1.096 167 M CB -0.272 32.500 32.600 0.286 0.000 1.300 167 M HN 0.069 nan 8.290 nan 0.000 0.411 168 R N 0.186 120.840 120.500 0.256 0.000 2.096 168 R HA -0.104 4.084 4.340 -0.255 0.000 0.240 168 R C 1.988 178.422 176.300 0.223 0.000 1.139 168 R CA 2.353 58.600 56.100 0.245 0.000 0.952 168 R CB -1.465 29.019 30.300 0.308 0.000 0.854 168 R HN 0.543 nan 8.270 nan 0.000 0.436 169 G N -1.521 107.409 108.800 0.218 0.000 2.484 169 G HA2 -0.238 3.569 3.960 -0.255 0.000 0.218 169 G HA3 -0.238 3.569 3.960 -0.255 0.000 0.218 169 G C 1.271 176.263 174.900 0.154 0.000 1.130 169 G CA 0.657 45.860 45.100 0.171 0.000 0.784 169 G HN 0.503 nan 8.290 nan 0.000 0.543 170 Y N 0.326 120.653 120.300 0.046 0.000 2.301 170 Y HA 0.197 4.591 4.550 -0.260 0.000 0.295 170 Y C 2.446 178.343 175.900 -0.005 0.000 1.126 170 Y CA 0.401 58.497 58.100 -0.007 0.000 1.154 170 Y CB 0.175 38.619 38.460 -0.027 0.000 1.075 170 Y HN 0.016 nan 8.280 nan 0.000 0.534 171 I N 0.345 121.041 120.570 0.211 0.000 2.163 171 I HA -0.241 3.776 4.170 -0.255 0.000 0.240 171 I C 2.587 178.737 176.117 0.055 0.000 1.081 171 I CA 2.011 63.393 61.300 0.136 0.000 1.353 171 I CB -1.601 36.523 38.000 0.207 0.000 1.054 171 I HN 0.409 nan 8.210 nan 0.000 0.407 172 S N 0.474 116.242 115.700 0.113 0.000 2.461 172 S HA -0.003 4.314 4.470 -0.255 0.000 0.228 172 S C 2.134 176.719 174.600 -0.025 0.000 1.005 172 S CA 0.713 58.993 58.200 0.133 0.000 0.942 172 S CB -0.802 62.594 63.200 0.327 0.000 0.776 172 S HN 0.414 nan 8.310 nan 0.000 0.514 173 G N 2.171 110.956 108.800 -0.025 0.000 2.418 173 G HA2 -0.033 3.774 3.960 -0.255 0.000 0.217 173 G HA3 -0.033 3.774 3.960 -0.255 0.000 0.217 173 G C 1.406 176.231 174.900 -0.126 0.000 1.158 173 G CA 0.834 45.887 45.100 -0.078 0.000 0.771 173 G HN 0.511 nan 8.290 nan 0.000 0.545 174 L N -0.309 120.805 121.223 -0.182 0.000 2.141 174 L HA 0.035 4.222 4.340 -0.255 0.000 0.209 174 L C 3.040 179.945 176.870 0.057 0.000 1.094 174 L CA 0.620 55.393 54.840 -0.112 0.000 0.763 174 L CB -0.245 41.633 42.059 -0.301 0.000 0.908 174 L HN 0.241 nan 8.230 nan 0.000 0.437 175 M N -0.954 118.618 119.600 -0.048 0.000 2.077 175 M HA -0.199 4.129 4.480 -0.255 0.000 0.261 175 M C 2.349 178.516 176.300 -0.221 0.000 1.070 175 M CA 1.565 56.826 55.300 -0.065 0.000 1.125 175 M CB -0.442 32.110 32.600 -0.080 0.000 1.339 175 M HN 0.155 nan 8.290 nan 0.000 0.409 176 E N 1.010 120.838 120.200 -0.619 0.000 2.070 176 E HA -0.233 3.964 4.350 -0.255 0.000 0.197 176 E C 1.426 178.047 176.600 0.034 0.000 1.004 176 E CA 1.867 57.909 56.400 -0.597 0.000 0.805 176 E CB -0.332 29.065 29.700 -0.505 0.000 0.744 176 E HN 0.586 nan 8.360 nan 0.000 0.451 177 N N -0.845 117.885 118.700 0.050 0.000 2.188 177 N HA -0.156 4.431 4.740 -0.255 0.000 0.184 177 N C 1.440 177.051 175.510 0.169 0.000 1.018 177 N CA 1.136 54.274 53.050 0.147 0.000 0.858 177 N CB -0.266 38.340 38.487 0.198 0.000 0.989 177 N HN 0.246 nan 8.380 nan 0.000 0.426 178 W N 1.028 122.307 121.300 -0.036 0.000 2.518 178 W HA 0.146 4.651 4.660 -0.259 0.000 0.273 178 W C 1.226 177.646 176.519 -0.165 0.000 1.247 178 W CA 0.527 57.683 57.345 -0.314 0.000 1.288 178 W CB 0.007 29.265 29.460 -0.336 0.000 1.107 178 W HN -0.014 nan 8.180 nan 0.000 0.586 179 L N -0.702 120.553 121.223 0.052 0.000 2.240 179 L HA -0.093 4.094 4.340 -0.255 0.000 0.211 179 L C 2.249 178.995 176.870 -0.207 0.000 1.106 179 L CA 0.792 55.624 54.840 -0.013 0.000 0.793 179 L CB -0.772 41.487 42.059 0.332 0.000 0.927 179 L HN -0.044 nan 8.230 nan 0.000 0.446 180 F N 0.618 120.315 119.950 -0.421 0.000 2.163 180 F HA 0.041 4.415 4.527 -0.256 0.000 0.297 180 F C 1.250 176.820 175.800 -0.383 0.000 1.094 180 F CA 0.742 58.416 58.000 -0.543 0.000 1.290 180 F CB 0.193 38.916 39.000 -0.463 0.000 1.017 180 F HN -0.063 nan 8.300 nan 0.000 0.483 181 A N 0.532 123.226 122.820 -0.209 0.000 2.815 181 A HA 0.399 4.566 4.320 -0.255 0.000 0.318 181 A C -2.097 175.126 177.584 -0.602 0.000 1.186 181 A CA -0.965 50.886 52.037 -0.310 0.000 0.754 181 A CB -0.049 18.899 19.000 -0.086 0.000 1.151 181 A HN 0.094 nan 8.150 nan 0.000 0.452 182 P HA -0.091 nan 4.420 nan 0.000 0.239 182 P C 0.792 177.688 177.300 -0.673 0.000 1.184 182 P CA 0.967 63.202 63.100 -1.442 0.000 0.760 182 P CB 0.521 31.404 31.700 -1.362 0.000 0.884 183 Q N 0.149 119.711 119.800 -0.396 0.000 2.339 183 Q HA -0.020 4.167 4.340 -0.255 0.000 0.205 183 Q C 2.336 178.290 176.000 -0.075 0.000 0.925 183 Q CA 1.081 56.781 55.803 -0.171 0.000 0.898 183 Q CB -0.469 28.187 28.738 -0.135 0.000 1.013 183 Q HN 0.269 nan 8.270 nan 0.000 0.504 184 S N -0.524 115.113 115.700 -0.105 0.000 2.383 184 S HA -0.016 4.301 4.470 -0.255 0.000 0.227 184 S C 0.473 175.237 174.600 0.274 0.000 1.026 184 S CA 0.675 58.920 58.200 0.076 0.000 0.981 184 S CB -0.323 62.958 63.200 0.136 0.000 0.818 184 S HN 0.356 nan 8.310 nan 0.000 0.472 185 F N -1.204 118.872 119.950 0.210 0.000 2.711 185 F HA 0.743 5.115 4.527 -0.258 0.000 0.313 185 F C -1.506 174.523 175.800 0.382 0.000 1.141 185 F CA -1.514 56.640 58.000 0.257 0.000 0.941 185 F CB 0.733 39.881 39.000 0.246 0.000 1.349 185 F HN -0.197 nan 8.300 nan 0.000 0.464 186 D N 1.639 122.301 120.400 0.437 0.000 2.392 186 D HA 0.268 4.755 4.640 -0.255 0.000 0.228 186 D C 0.053 176.410 176.300 0.095 0.000 1.074 186 D CA -0.166 53.971 54.000 0.229 0.000 0.838 186 D CB 1.922 42.805 40.800 0.138 0.000 1.067 186 D HN 0.675 nan 8.370 nan 0.000 0.511 187 L N 4.552 125.622 121.223 -0.255 0.000 2.270 187 L HA 0.141 4.328 4.340 -0.255 0.000 0.210 187 L C 2.048 178.778 176.870 -0.233 0.000 1.104 187 L CA 1.184 55.832 54.840 -0.319 0.000 0.804 187 L CB -0.131 41.403 42.059 -0.875 0.000 0.937 187 L HN 0.322 nan 8.230 nan 0.000 0.450 188 K N -1.318 118.943 120.400 -0.232 0.000 2.365 188 K HA -0.134 4.033 4.320 -0.255 0.000 0.199 188 K C 1.481 178.032 176.600 -0.082 0.000 1.045 188 K CA 0.876 57.077 56.287 -0.144 0.000 0.962 188 K CB 0.245 32.678 32.500 -0.112 0.000 0.759 188 K HN 0.067 nan 8.250 nan 0.000 0.469 189 K N -0.496 119.860 120.400 -0.073 0.000 2.380 189 K HA 0.077 4.244 4.320 -0.255 0.000 0.200 189 K C 1.204 177.737 176.600 -0.111 0.000 1.201 189 K CA 0.506 56.755 56.287 -0.064 0.000 0.916 189 K CB 0.430 32.907 32.500 -0.039 0.000 1.187 189 K HN -0.078 nan 8.250 nan 0.000 0.498 190 E N 0.413 120.520 120.200 -0.156 0.000 2.481 190 E HA 0.132 4.329 4.350 -0.255 0.000 0.195 190 E C 1.315 177.644 176.600 -0.451 0.000 1.047 190 E CA 0.573 56.741 56.400 -0.386 0.000 0.867 190 E CB 0.141 29.540 29.700 -0.502 0.000 0.858 190 E HN 0.305 nan 8.360 nan 0.000 0.513 191 A N 0.759 123.497 122.820 -0.136 0.000 1.855 191 A HA -0.176 3.991 4.320 -0.255 0.000 0.215 191 A C 2.058 179.657 177.584 0.025 0.000 1.191 191 A CA 1.293 53.346 52.037 0.027 0.000 0.613 191 A CB -0.331 18.682 19.000 0.021 0.000 0.829 191 A HN 0.136 nan 8.150 nan 0.000 0.442 192 R N -0.259 120.229 120.500 -0.021 0.000 2.119 192 R HA -0.208 3.979 4.340 -0.255 0.000 0.246 192 R C 1.655 177.950 176.300 -0.010 0.000 1.146 192 R CA 1.987 58.082 56.100 -0.007 0.000 0.962 192 R CB -0.582 29.705 30.300 -0.020 0.000 0.863 192 R HN 0.574 nan 8.270 nan 0.000 0.442 193 D N -0.580 119.783 120.400 -0.062 0.000 2.091 193 D HA -0.138 4.349 4.640 -0.255 0.000 0.199 193 D C 1.833 178.164 176.300 0.052 0.000 0.980 193 D CA 1.100 55.066 54.000 -0.057 0.000 0.831 193 D CB -0.565 40.147 40.800 -0.146 0.000 0.987 193 D HN 0.150 nan 8.370 nan 0.000 0.460 194 Y N 1.144 121.468 120.300 0.040 0.000 2.102 194 Y HA -0.183 4.216 4.550 -0.252 0.000 0.280 194 Y C 2.579 178.588 175.900 0.182 0.000 1.178 194 Y CA 0.289 58.461 58.100 0.120 0.000 1.146 194 Y CB -1.028 37.477 38.460 0.075 0.000 0.968 194 Y HN -0.127 nan 8.280 nan 0.000 0.504 195 V N -0.559 119.522 119.914 0.277 0.000 2.379 195 V HA -0.246 3.721 4.120 -0.255 0.000 0.245 195 V C 2.512 178.625 176.094 0.032 0.000 1.044 195 V CA 1.454 63.850 62.300 0.160 0.000 1.036 195 V CB -1.339 30.562 31.823 0.129 0.000 0.664 195 V HN 0.419 nan 8.190 nan 0.000 0.453 196 A N 0.169 123.005 122.820 0.027 0.000 1.972 196 A HA -0.148 4.019 4.320 -0.255 0.000 0.219 196 A C 2.130 179.679 177.584 -0.057 0.000 1.169 196 A CA 1.493 53.518 52.037 -0.019 0.000 0.635 196 A CB -0.443 18.548 19.000 -0.015 0.000 0.810 196 A HN 0.429 nan 8.150 nan 0.000 0.446 197 I N -0.419 120.131 120.570 -0.034 0.000 2.226 197 I HA -0.227 3.790 4.170 -0.255 0.000 0.245 197 I C 2.484 178.437 176.117 -0.273 0.000 1.100 197 I CA 1.196 62.446 61.300 -0.084 0.000 1.374 197 I CB -1.125 36.897 38.000 0.038 0.000 1.057 197 I HN 0.356 nan 8.210 nan 0.000 0.413 198 L N 0.397 121.366 121.223 -0.423 0.000 2.093 198 L HA -0.174 4.014 4.340 -0.255 0.000 0.208 198 L C 2.548 178.934 176.870 -0.807 0.000 1.085 198 L CA 1.298 55.685 54.840 -0.754 0.000 0.755 198 L CB -0.058 41.532 42.059 -0.781 0.000 0.904 198 L HN 0.208 nan 8.230 nan 0.000 0.435 199 L N -0.917 120.072 121.223 -0.390 0.000 2.217 199 L HA -0.164 4.023 4.340 -0.255 0.000 0.211 199 L C 2.249 179.054 176.870 -0.108 0.000 1.107 199 L CA 0.889 55.645 54.840 -0.141 0.000 0.783 199 L CB -0.385 41.685 42.059 0.018 0.000 0.919 199 L HN 0.259 nan 8.230 nan 0.000 0.442 200 E N -0.121 119.989 120.200 -0.150 0.000 2.208 200 E HA -0.194 4.003 4.350 -0.255 0.000 0.193 200 E C 2.203 178.723 176.600 -0.133 0.000 0.988 200 E CA 0.735 57.073 56.400 -0.103 0.000 0.828 200 E CB -0.003 29.646 29.700 -0.085 0.000 0.763 200 E HN 0.422 nan 8.360 nan 0.000 0.478 201 M N -0.098 119.345 119.600 -0.262 0.000 2.175 201 M HA -0.173 4.154 4.480 -0.255 0.000 0.264 201 M C 1.448 177.650 176.300 -0.163 0.000 1.063 201 M CA 1.580 56.720 55.300 -0.267 0.000 1.119 201 M CB -0.008 32.336 32.600 -0.426 0.000 1.377 201 M HN 0.187 nan 8.290 nan 0.000 0.415 202 Y N -0.428 119.825 120.300 -0.077 0.000 2.200 202 Y HA -0.270 4.125 4.550 -0.259 0.000 0.290 202 Y C 2.281 178.154 175.900 -0.044 0.000 1.137 202 Y CA 0.638 58.704 58.100 -0.057 0.000 1.163 202 Y CB -0.204 38.225 38.460 -0.053 0.000 0.988 202 Y HN 0.250 nan 8.280 nan 0.000 0.518 203 L N -0.331 120.952 121.223 0.100 0.000 2.049 203 L HA -0.096 4.091 4.340 -0.255 0.000 0.203 203 L C 1.810 178.691 176.870 0.018 0.000 1.074 203 L CA 1.701 56.569 54.840 0.048 0.000 0.749 203 L CB -0.408 41.666 42.059 0.024 0.000 0.907 203 L HN 0.162 nan 8.230 nan 0.000 0.439 204 L N -1.853 119.368 121.223 -0.004 0.000 2.357 204 L HA 0.061 4.248 4.340 -0.255 0.000 0.211 204 L C 0.804 177.667 176.870 -0.012 0.000 1.075 204 L CA -0.286 54.547 54.840 -0.012 0.000 0.830 204 L CB -0.111 41.934 42.059 -0.023 0.000 0.996 204 L HN 0.091 nan 8.230 nan 0.000 0.467 205 C N 2.764 122.053 119.300 -0.018 0.000 2.657 205 C HA 0.157 4.464 4.460 -0.255 0.000 0.404 205 C C -1.218 173.770 174.990 -0.004 0.000 1.369 205 C CA -1.405 57.602 59.018 -0.018 0.000 1.665 205 C CB -0.493 27.226 27.740 -0.035 0.000 2.453 205 C HN 0.183 nan 8.230 nan 0.000 0.599 206 P HA 0.149 nan 4.420 nan 0.000 0.288 206 P C 0.785 178.084 177.300 -0.002 0.000 1.291 206 P CA 1.144 64.242 63.100 -0.003 0.000 0.766 206 P CB 0.105 31.802 31.700 -0.005 0.000 1.242 207 T N -4.990 109.563 114.554 -0.002 0.000 8.916 207 T HA -0.252 3.945 4.350 -0.255 0.000 0.358 207 T C 0.719 175.419 174.700 0.001 0.000 1.831 207 T CA 1.489 63.587 62.100 -0.002 0.000 2.710 207 T CB -2.424 66.441 68.868 -0.005 0.000 2.731 207 T HN 0.362 nan 8.240 nan 0.000 1.221 208 L N 0.411 121.638 121.223 0.007 0.000 2.912 208 L HA 0.386 4.573 4.340 -0.255 0.000 0.240 208 L C 2.076 178.953 176.870 0.012 0.000 1.262 208 L CA -0.368 54.481 54.840 0.016 0.000 1.058 208 L CB -0.052 42.031 42.059 0.040 0.000 1.383 208 L HN 0.319 nan 8.230 nan 0.000 0.512 209 R N -1.182 119.320 120.500 0.003 0.000 4.019 209 R HA 0.212 4.399 4.340 -0.255 0.000 0.140 209 R C -0.000 176.297 176.300 -0.005 0.000 1.486 209 R CA -0.597 55.503 56.100 -0.000 0.000 1.119 209 R CB 0.041 30.341 30.300 0.001 0.000 1.357 209 R HN 0.077 nan 8.270 nan 0.000 0.449 210 N N 1.977 120.674 118.700 -0.005 0.000 2.482 210 N HA -0.084 4.503 4.740 -0.255 0.000 0.288 210 N C -2.808 172.698 175.510 -0.007 0.000 1.319 210 N CA -0.009 53.037 53.050 -0.006 0.000 0.671 210 N CB -0.272 38.210 38.487 -0.008 0.000 0.911 210 N HN 0.101 nan 8.380 nan 0.000 0.531 211 P HA 0.451 nan 4.420 nan 0.000 0.270 211 P C -0.046 177.251 177.300 -0.006 0.000 1.223 211 P CA 0.561 63.658 63.100 -0.006 0.000 0.785 211 P CB 0.635 32.332 31.700 -0.005 0.000 0.923 212 A N 0.000 122.816 122.820 -0.006 0.000 2.254 212 A HA 0.000 4.167 4.320 -0.255 0.000 0.244 212 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 212 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486