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 2xts_1_D DATA FIRST_RESID 26 DATA SEQUENCE KLGLGREALP EEISAWDTAV LPDGQGLRPG SGDVATGDAL FADNCASCHG DATA SEQUENCE DFAEGLDSWP VLAGGDGSLT DPRPVKTIGS YWPYLSTVYD YVHRSMPFGS DATA SEQUENCE AQTLSVDDTY AITAFLLYSN GLVEDDFVLT HENFTQVVLP NAEGFYPDDR DATA SEQUENCE DQTEYPLFSK EPcMTDcAVG VEITKRAVDL NVTPEDPDGR PAGSMPDLGA DATA SEQUENCE AAAP 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.602 176.600 0.003 0.000 0.988 26 K CA 0.000 56.289 56.287 0.004 0.000 0.838 26 K CB 0.000 32.502 32.500 0.003 0.000 1.064 27 L N 0.975 122.200 121.223 0.004 0.000 2.418 27 L HA 0.104 4.444 4.340 -0.000 0.000 0.218 27 L C 0.998 177.870 176.870 0.003 0.000 1.125 27 L CA 1.077 55.919 54.840 0.004 0.000 0.835 27 L CB -0.075 41.986 42.059 0.005 0.000 0.953 27 L HN 1.127 nan 8.230 nan 0.000 0.454 28 G N 1.243 110.045 108.800 0.002 0.000 2.248 28 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.263 28 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.263 28 G C -0.240 174.660 174.900 0.001 0.000 1.082 28 G CA -0.173 44.928 45.100 0.001 0.000 0.863 28 G HN 0.195 nan 8.290 nan 0.000 0.495 29 L N -0.318 120.907 121.223 0.002 0.000 2.334 29 L HA 0.802 5.142 4.340 -0.000 0.000 0.273 29 L C 1.064 177.935 176.870 0.003 0.000 1.013 29 L CA -0.133 54.709 54.840 0.003 0.000 0.816 29 L CB 1.846 43.909 42.059 0.005 0.000 1.278 29 L HN 1.268 nan 8.230 nan 0.000 0.431 30 G N 1.905 110.706 108.800 0.001 0.000 2.756 30 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.678 30 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.678 30 G C -1.155 173.741 174.900 -0.006 0.000 1.349 30 G CA -0.334 44.766 45.100 -0.001 0.000 0.847 30 G HN 0.920 nan 8.290 nan 0.000 0.548 31 R N -0.775 119.718 120.500 -0.011 0.000 2.774 31 R HA 0.772 5.112 4.340 -0.000 0.000 0.272 31 R C -0.277 176.012 176.300 -0.019 0.000 1.000 31 R CA -0.552 55.538 56.100 -0.016 0.000 0.906 31 R CB 1.015 31.303 30.300 -0.020 0.000 1.227 31 R HN 0.854 nan 8.270 nan 0.000 0.468 32 E N 1.254 121.442 120.200 -0.020 0.000 2.415 32 E HA 0.305 4.655 4.350 -0.000 0.000 0.263 32 E C -0.487 176.093 176.600 -0.032 0.000 0.995 32 E CA -0.158 56.230 56.400 -0.021 0.000 0.915 32 E CB 0.691 30.381 29.700 -0.018 0.000 0.951 32 E HN 0.667 nan 8.360 nan 0.000 0.449 33 A N 5.247 128.047 122.820 -0.034 0.000 2.477 33 A HA 0.220 4.540 4.320 -0.000 0.000 0.246 33 A C -0.119 177.436 177.584 -0.047 0.000 1.078 33 A CA -0.250 51.757 52.037 -0.051 0.000 0.770 33 A CB 0.208 19.182 19.000 -0.045 0.000 1.011 33 A HN 0.694 nan 8.150 nan 0.000 0.494 34 L N 3.530 124.715 121.223 -0.063 0.000 2.399 34 L HA 0.242 4.582 4.340 -0.000 0.000 0.266 34 L C -1.335 175.506 176.870 -0.048 0.000 1.114 34 L CA -1.841 52.967 54.840 -0.052 0.000 0.804 34 L CB 0.983 43.007 42.059 -0.058 0.000 1.146 34 L HN 0.504 nan 8.230 nan 0.000 0.451 35 P HA -0.179 nan 4.420 nan 0.000 0.216 35 P C 0.911 178.194 177.300 -0.029 0.000 1.153 35 P CA 1.178 64.263 63.100 -0.025 0.000 0.858 35 P CB 0.288 31.977 31.700 -0.019 0.000 0.789 36 E N -0.300 119.877 120.200 -0.037 0.000 2.110 36 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 36 E C 1.941 178.503 176.600 -0.063 0.000 0.988 36 E CA 1.186 57.562 56.400 -0.039 0.000 0.804 36 E CB -0.630 29.044 29.700 -0.043 0.000 0.745 36 E HN 0.443 nan 8.360 nan 0.000 0.458 37 E N 0.086 120.224 120.200 -0.102 0.000 2.046 37 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 37 E C 2.096 178.616 176.600 -0.134 0.000 0.982 37 E CA 0.794 57.080 56.400 -0.189 0.000 0.800 37 E CB -0.103 29.459 29.700 -0.229 0.000 0.756 37 E HN 0.247 nan 8.360 nan 0.000 0.449 38 I N 0.761 121.296 120.570 -0.058 0.000 2.179 38 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 38 I C 2.649 178.798 176.117 0.053 0.000 1.088 38 I CA 0.894 62.201 61.300 0.012 0.000 1.357 38 I CB -0.289 37.716 38.000 0.009 0.000 1.051 38 I HN 0.073 nan 8.210 nan 0.000 0.409 39 S N 0.488 116.206 115.700 0.029 0.000 2.382 39 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 39 S C 2.166 176.822 174.600 0.094 0.000 1.027 39 S CA 1.398 59.627 58.200 0.049 0.000 0.991 39 S CB -0.190 63.026 63.200 0.026 0.000 0.823 39 S HN 0.476 nan 8.310 nan 0.000 0.469 40 A N -0.398 122.473 122.820 0.086 0.000 1.930 40 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 40 A C 1.775 179.581 177.584 0.371 0.000 1.175 40 A CA 1.243 53.377 52.037 0.162 0.000 0.627 40 A CB -0.659 18.383 19.000 0.069 0.000 0.815 40 A HN 0.762 nan 8.150 nan 0.000 0.443 41 W N -0.598 120.715 121.300 0.022 0.000 2.808 41 W HA 0.271 4.931 4.660 -0.000 0.000 0.266 41 W C -0.098 176.439 176.519 0.030 0.000 1.247 41 W CA -0.250 57.109 57.345 0.023 0.000 1.440 41 W CB 0.038 29.507 29.460 0.014 0.000 1.040 41 W HN 0.200 nan 8.180 nan 0.000 0.606 42 D N 0.498 121.042 120.400 0.240 0.000 2.479 42 D HA 0.112 4.752 4.640 -0.000 0.000 0.218 42 D C 0.731 177.096 176.300 0.108 0.000 1.131 42 D CA 0.368 54.453 54.000 0.142 0.000 0.916 42 D CB 0.550 41.414 40.800 0.106 0.000 1.022 42 D HN 0.013 nan 8.370 nan 0.000 0.515 43 T N 0.083 114.703 114.554 0.110 0.000 3.132 43 T HA 0.490 4.840 4.350 -0.000 0.000 0.274 43 T C 0.780 175.529 174.700 0.081 0.000 1.011 43 T CA -0.394 61.770 62.100 0.107 0.000 0.899 43 T CB 0.248 69.243 68.868 0.212 0.000 1.089 43 T HN 0.291 nan 8.240 nan 0.000 0.543 44 A N 1.231 124.088 122.820 0.061 0.000 2.498 44 A HA 0.571 4.891 4.320 -0.000 0.000 0.239 44 A C 0.051 177.639 177.584 0.007 0.000 1.068 44 A CA -0.187 51.880 52.037 0.049 0.000 0.766 44 A CB 0.164 19.186 19.000 0.036 0.000 1.003 44 A HN 0.480 nan 8.150 nan 0.000 0.497 45 V N 3.639 123.559 119.914 0.011 0.000 2.531 45 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 45 V C -0.360 175.723 176.094 -0.019 0.000 1.034 45 V CA -0.421 61.847 62.300 -0.054 0.000 0.865 45 V CB 1.186 32.934 31.823 -0.124 0.000 0.995 45 V HN 0.767 nan 8.190 nan 0.000 0.424 46 L N 6.326 127.520 121.223 -0.050 0.000 2.416 46 L HA 0.493 4.833 4.340 -0.000 0.000 0.262 46 L C -1.465 175.359 176.870 -0.077 0.000 1.093 46 L CA -1.504 53.299 54.840 -0.062 0.000 0.801 46 L CB 0.755 42.773 42.059 -0.068 0.000 1.191 46 L HN 0.338 nan 8.230 nan 0.000 0.459 47 P HA -0.133 nan 4.420 nan 0.000 0.219 47 P C 0.313 177.549 177.300 -0.106 0.000 1.146 47 P CA 1.036 63.974 63.100 -0.269 0.000 0.808 47 P CB 0.062 31.246 31.700 -0.860 0.000 0.779 48 D N -2.008 118.339 120.400 -0.089 0.000 2.328 48 D HA 0.089 4.729 4.640 -0.000 0.000 0.226 48 D C 1.405 177.710 176.300 0.008 0.000 1.066 48 D CA 0.512 54.498 54.000 -0.024 0.000 0.861 48 D CB -0.879 39.897 40.800 -0.039 0.000 0.912 48 D HN 0.211 nan 8.370 nan 0.000 0.521 49 G N 0.157 108.955 108.800 -0.002 0.000 2.195 49 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.246 49 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.246 49 G C 0.121 174.964 174.900 -0.095 0.000 0.984 49 G CA 0.136 45.206 45.100 -0.051 0.000 0.633 49 G HN 0.617 nan 8.290 nan 0.000 0.525 50 Q N 0.183 119.943 119.800 -0.067 0.000 2.286 50 Q HA 0.373 4.713 4.340 -0.000 0.000 0.290 50 Q C 1.559 177.502 176.000 -0.095 0.000 1.049 50 Q CA 1.661 57.425 55.803 -0.066 0.000 0.923 50 Q CB -0.057 28.653 28.738 -0.046 0.000 1.183 50 Q HN 1.666 nan 8.270 nan 0.000 0.383 51 G N 3.121 111.863 108.800 -0.098 0.000 2.213 51 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.226 51 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.226 51 G C 0.043 174.825 174.900 -0.197 0.000 0.992 51 G CA -0.001 45.031 45.100 -0.114 0.000 0.632 51 G HN 0.577 nan 8.290 nan 0.000 0.511 52 L N 1.271 122.335 121.223 -0.264 0.000 2.485 52 L HA 0.413 4.753 4.340 -0.000 0.000 0.275 52 L C 1.216 177.970 176.870 -0.194 0.000 1.207 52 L CA 0.059 54.686 54.840 -0.355 0.000 0.855 52 L CB 0.379 42.234 42.059 -0.339 0.000 1.114 52 L HN 0.228 nan 8.230 nan 0.000 0.485 53 R N 2.917 123.309 120.500 -0.179 0.000 2.787 53 R HA 0.460 4.800 4.340 -0.000 0.000 0.271 53 R C -2.446 173.791 176.300 -0.104 0.000 0.993 53 R CA -2.044 53.988 56.100 -0.113 0.000 0.993 53 R CB 0.869 31.120 30.300 -0.082 0.000 1.155 53 R HN 0.314 nan 8.270 nan 0.000 0.486 54 P HA 0.137 nan 4.420 nan 0.000 0.264 54 P C -0.430 176.775 177.300 -0.158 0.000 1.193 54 P CA 0.287 62.992 63.100 -0.658 0.000 0.763 54 P CB 0.815 32.209 31.700 -0.511 0.000 0.810 55 G N 0.863 109.641 108.800 -0.037 0.000 2.315 55 G HA2 0.516 4.476 3.960 -0.000 0.000 0.294 55 G HA3 0.516 4.476 3.960 -0.000 0.000 0.294 55 G C -1.505 173.307 174.900 -0.146 0.000 1.300 55 G CA -0.171 44.989 45.100 0.100 0.000 0.843 55 G HN 0.707 nan 8.290 nan 0.000 0.527 56 S N -1.857 113.814 115.700 -0.047 0.000 2.587 56 S HA 0.945 5.415 4.470 -0.000 0.000 0.269 56 S C -0.433 174.219 174.600 0.087 0.000 1.154 56 S CA 0.159 58.273 58.200 -0.143 0.000 0.824 56 S CB 1.599 64.731 63.200 -0.113 0.000 1.118 56 S HN 2.585 nan 8.310 nan 0.000 0.462 57 G N 0.690 109.540 108.800 0.083 0.000 2.733 57 G HA2 0.554 4.514 3.960 -0.000 0.000 0.297 57 G HA3 0.554 4.514 3.960 -0.000 0.000 0.297 57 G C -1.998 172.951 174.900 0.081 0.000 1.452 57 G CA -0.494 44.686 45.100 0.134 0.000 0.940 57 G HN 0.971 nan 8.290 nan 0.000 0.547 58 D N 0.096 120.534 120.400 0.064 0.000 2.384 58 D HA 0.480 5.120 4.640 -0.000 0.000 0.250 58 D C 1.435 177.801 176.300 0.110 0.000 1.029 58 D CA -0.725 53.305 54.000 0.050 0.000 0.990 58 D CB 1.277 42.079 40.800 0.004 0.000 1.175 58 D HN 0.177 nan 8.370 nan 0.000 0.532 59 V N 0.484 120.471 119.914 0.122 0.000 2.287 59 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 59 V C 2.487 178.638 176.094 0.095 0.000 1.053 59 V CA 2.682 65.071 62.300 0.149 0.000 1.027 59 V CB -1.172 30.672 31.823 0.035 0.000 0.646 59 V HN 0.786 nan 8.190 nan 0.000 0.447 60 A N -0.371 122.460 122.820 0.019 0.000 1.902 60 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 60 A C 2.393 179.966 177.584 -0.019 0.000 1.181 60 A CA 2.440 54.470 52.037 -0.013 0.000 0.623 60 A CB -0.939 18.049 19.000 -0.019 0.000 0.818 60 A HN 0.512 nan 8.150 nan 0.000 0.443 61 T N -0.254 114.305 114.554 0.009 0.000 2.777 61 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 61 T C 1.967 176.667 174.700 -0.000 0.000 1.040 61 T CA 1.352 63.457 62.100 0.009 0.000 1.141 61 T CB -0.593 68.297 68.868 0.035 0.000 0.868 61 T HN 0.577 nan 8.240 nan 0.000 0.444 62 G N 1.256 110.081 108.800 0.041 0.000 2.418 62 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 62 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 62 G C 1.391 176.135 174.900 -0.260 0.000 1.158 62 G CA 1.067 46.196 45.100 0.048 0.000 0.771 62 G HN 0.432 nan 8.290 nan 0.000 0.545 63 D N 1.065 121.184 120.400 -0.467 0.000 2.104 63 D HA -0.048 4.592 4.640 -0.000 0.000 0.194 63 D C 2.763 178.810 176.300 -0.421 0.000 0.994 63 D CA 1.437 54.895 54.000 -0.904 0.000 0.830 63 D CB -0.469 40.087 40.800 -0.406 0.000 0.959 63 D HN 0.231 nan 8.370 nan 0.000 0.452 64 A N 0.292 122.988 122.820 -0.206 0.000 1.877 64 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 64 A C 2.606 180.134 177.584 -0.094 0.000 1.186 64 A CA 1.199 53.166 52.037 -0.117 0.000 0.620 64 A CB -0.885 18.075 19.000 -0.067 0.000 0.822 64 A HN 0.360 nan 8.150 nan 0.000 0.443 65 L N -2.345 118.835 121.223 -0.073 0.000 2.083 65 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 65 L C 2.456 179.297 176.870 -0.048 0.000 1.083 65 L CA 1.434 56.249 54.840 -0.041 0.000 0.752 65 L CB -0.453 41.608 42.059 0.003 0.000 0.899 65 L HN 0.473 nan 8.230 nan 0.000 0.433 66 F N 0.414 120.224 119.950 -0.233 0.000 2.146 66 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 66 F C 2.486 178.182 175.800 -0.174 0.000 1.096 66 F CA 1.199 59.073 58.000 -0.209 0.000 1.275 66 F CB -0.244 38.521 39.000 -0.391 0.000 1.008 66 F HN 0.003 nan 8.300 nan 0.000 0.480 67 A N -0.175 122.617 122.820 -0.047 0.000 1.917 67 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 67 A C 1.930 179.450 177.584 -0.106 0.000 1.182 67 A CA 2.253 54.245 52.037 -0.075 0.000 0.633 67 A CB -0.914 18.036 19.000 -0.083 0.000 0.819 67 A HN 0.415 nan 8.150 nan 0.000 0.448 68 D N -0.751 119.585 120.400 -0.106 0.000 2.194 68 D HA -0.027 4.613 4.640 -0.000 0.000 0.204 68 D C 1.170 177.393 176.300 -0.129 0.000 0.964 68 D CA 0.888 54.829 54.000 -0.099 0.000 0.846 68 D CB -0.136 40.619 40.800 -0.076 0.000 0.962 68 D HN 0.504 nan 8.370 nan 0.000 0.490 69 N N -1.257 117.335 118.700 -0.179 0.000 2.193 69 N HA 0.067 4.807 4.740 -0.000 0.000 0.210 69 N C 0.714 176.046 175.510 -0.296 0.000 1.215 69 N CA 0.109 53.040 53.050 -0.199 0.000 0.901 69 N CB 1.417 39.810 38.487 -0.158 0.000 1.060 69 N HN 0.164 nan 8.380 nan 0.000 0.508 70 C N -0.718 118.299 119.300 -0.472 0.000 3.721 70 C HA 0.397 4.857 4.460 -0.000 0.000 0.562 70 C C 2.476 177.097 174.990 -0.615 0.000 1.399 70 C CA -0.036 58.565 59.018 -0.695 0.000 2.478 70 C CB -0.340 26.489 27.740 -1.518 0.000 3.668 70 C HN 0.330 nan 8.230 nan 0.000 0.565 71 A N 2.207 124.740 122.820 -0.477 0.000 2.019 71 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 71 A C 2.211 179.734 177.584 -0.102 0.000 1.164 71 A CA 2.146 54.112 52.037 -0.118 0.000 0.644 71 A CB -0.704 18.300 19.000 0.007 0.000 0.805 71 A HN 0.760 nan 8.150 nan 0.000 0.449 72 S N -1.325 114.272 115.700 -0.172 0.000 2.440 72 S HA -0.193 4.277 4.470 -0.000 0.000 0.238 72 S C 1.640 176.115 174.600 -0.210 0.000 1.010 72 S CA 1.518 59.632 58.200 -0.144 0.000 0.972 72 S CB -0.939 62.172 63.200 -0.149 0.000 0.774 72 S HN 0.610 nan 8.310 nan 0.000 0.501 73 C N -0.172 118.877 119.300 -0.418 0.000 2.478 73 C HA 0.376 4.836 4.460 -0.000 0.000 0.397 73 C C 2.064 176.822 174.990 -0.387 0.000 1.360 73 C CA -0.238 58.299 59.018 -0.800 0.000 2.191 73 C CB -0.798 25.974 27.740 -1.613 0.000 2.654 73 C HN 0.624 nan 8.230 nan 0.000 0.548 74 H N 0.936 119.951 119.070 -0.091 0.000 2.551 74 H HA 0.333 4.889 4.556 0.000 0.000 0.271 74 H C 1.274 176.752 175.328 0.249 0.000 0.984 74 H CA 1.207 57.333 56.048 0.130 0.000 1.164 74 H CB -0.023 29.869 29.762 0.216 0.000 1.437 74 H HN 0.588 nan 8.280 nan 0.000 0.550 75 G N 1.220 110.185 108.800 0.275 0.000 2.712 75 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 75 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 75 G C 0.106 175.149 174.900 0.238 0.000 1.321 75 G CA -0.192 45.046 45.100 0.230 0.000 0.813 75 G HN 0.186 nan 8.290 nan 0.000 0.599 76 D N -0.146 120.239 120.400 -0.027 0.000 2.263 76 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 76 D C 1.678 177.716 176.300 -0.438 0.000 0.971 76 D CA 1.498 55.310 54.000 -0.313 0.000 0.867 76 D CB -0.077 40.292 40.800 -0.719 0.000 0.929 76 D HN 0.348 nan 8.370 nan 0.000 0.492 77 F N -0.775 119.317 119.950 0.236 0.000 2.698 77 F HA 0.491 5.018 4.527 -0.000 0.000 0.304 77 F C 1.199 176.990 175.800 -0.015 0.000 1.108 77 F CA -0.441 57.632 58.000 0.121 0.000 1.263 77 F CB -0.005 39.030 39.000 0.059 0.000 1.013 77 F HN -0.149 nan 8.300 nan 0.000 0.532 78 A N 0.780 123.693 122.820 0.155 0.000 2.847 78 A HA -0.283 4.037 4.320 -0.000 0.000 0.263 78 A C 1.824 179.488 177.584 0.134 0.000 1.391 78 A CA 1.340 53.440 52.037 0.104 0.000 0.866 78 A CB -1.931 16.922 19.000 -0.244 0.000 1.057 78 A HN 0.536 nan 8.150 nan 0.000 0.673 79 E N 0.371 120.687 120.200 0.194 0.000 2.489 79 E HA 0.377 4.727 4.350 -0.000 0.000 0.193 79 E C 0.962 177.667 176.600 0.175 0.000 1.057 79 E CA 1.117 57.610 56.400 0.156 0.000 0.866 79 E CB -0.665 29.140 29.700 0.175 0.000 0.916 79 E HN 2.368 nan 8.360 nan 0.000 0.500 80 G N 0.867 109.811 108.800 0.240 0.000 2.777 80 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 80 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 80 G C -0.878 174.158 174.900 0.226 0.000 1.177 80 G CA -0.219 45.035 45.100 0.258 0.000 0.775 80 G HN 0.177 nan 8.290 nan 0.000 0.613 81 L N 2.336 123.716 121.223 0.262 0.000 2.334 81 L HA 0.555 4.895 4.340 -0.000 0.000 0.276 81 L C 1.082 178.082 176.870 0.217 0.000 1.014 81 L CA -0.110 54.872 54.840 0.236 0.000 0.815 81 L CB 1.642 43.858 42.059 0.262 0.000 1.268 81 L HN 1.055 nan 8.230 nan 0.000 0.428 82 D N 1.330 121.793 120.400 0.104 0.000 3.899 82 D HA -0.308 4.332 4.640 -0.000 0.000 0.146 82 D C 0.847 177.124 176.300 -0.037 0.000 0.820 82 D CA 2.185 56.186 54.000 0.001 0.000 1.056 82 D CB -0.542 40.217 40.800 -0.069 0.000 0.474 82 D HN 0.545 nan 8.370 nan 0.000 0.457 83 S N -0.889 114.703 115.700 -0.180 0.000 2.568 83 S HA 0.240 4.710 4.470 -0.000 0.000 0.232 83 S C -0.124 174.401 174.600 -0.125 0.000 0.975 83 S CA -0.406 57.698 58.200 -0.159 0.000 0.949 83 S CB -0.095 62.973 63.200 -0.220 0.000 0.829 83 S HN 0.329 nan 8.310 nan 0.000 0.479 84 W N 2.743 124.031 121.300 -0.020 0.000 2.093 84 W HA 0.295 4.955 4.660 -0.000 0.000 0.352 84 W C -2.477 174.065 176.519 0.037 0.000 1.294 84 W CA -2.138 55.176 57.345 -0.052 0.000 1.290 84 W CB -0.367 29.004 29.460 -0.147 0.000 1.149 84 W HN -0.025 nan 8.180 nan 0.000 0.606 85 P HA 0.012 nan 4.420 nan 0.000 0.268 85 P C -0.629 176.889 177.300 0.363 0.000 1.204 85 P CA -0.085 63.214 63.100 0.333 0.000 0.768 85 P CB 0.365 32.277 31.700 0.353 0.000 0.842 86 V N 5.188 125.228 119.914 0.211 0.000 2.488 86 V HA 0.058 4.178 4.120 -0.000 0.000 0.277 86 V C 1.477 177.613 176.094 0.070 0.000 1.046 86 V CA 0.338 62.727 62.300 0.149 0.000 0.986 86 V CB 0.401 32.280 31.823 0.093 0.000 0.989 86 V HN 0.505 nan 8.190 nan 0.000 0.475 87 L N 3.858 125.092 121.223 0.018 0.000 2.616 87 L HA 0.528 4.868 4.340 -0.000 0.000 0.229 87 L C 0.789 177.559 176.870 -0.168 0.000 1.110 87 L CA 0.359 55.127 54.840 -0.120 0.000 0.884 87 L CB 0.258 42.220 42.059 -0.161 0.000 1.115 87 L HN 0.720 nan 8.230 nan 0.000 0.481 88 A N -0.096 122.661 122.820 -0.106 0.000 2.488 88 A HA 0.762 5.082 4.320 -0.000 0.000 0.298 88 A C -0.128 177.408 177.584 -0.080 0.000 1.044 88 A CA 0.073 52.030 52.037 -0.133 0.000 0.693 88 A CB 1.456 20.350 19.000 -0.176 0.000 1.272 88 A HN 0.203 nan 8.150 nan 0.000 0.402 89 G N -0.009 108.740 108.800 -0.086 0.000 2.353 89 G HA2 0.539 4.499 3.960 -0.000 0.000 0.615 89 G HA3 0.539 4.499 3.960 -0.000 0.000 0.615 89 G C 0.938 175.814 174.900 -0.039 0.000 1.280 89 G CA 0.888 45.952 45.100 -0.059 0.000 1.000 89 G HN 2.694 nan 8.290 nan 0.000 0.516 90 G N -0.880 107.901 108.800 -0.031 0.000 2.148 90 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.254 90 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.254 90 G C 0.141 175.032 174.900 -0.015 0.000 0.981 90 G CA 0.968 46.057 45.100 -0.019 0.000 0.670 90 G HN 1.296 nan 8.290 nan 0.000 0.528 91 D N 0.435 120.819 120.400 -0.027 0.000 2.493 91 D HA 0.373 5.013 4.640 -0.000 0.000 0.240 91 D C 1.441 177.730 176.300 -0.019 0.000 1.142 91 D CA 1.686 55.672 54.000 -0.023 0.000 0.872 91 D CB 0.621 41.396 40.800 -0.041 0.000 1.173 91 D HN 1.278 nan 8.370 nan 0.000 0.467 92 G N 2.037 110.831 108.800 -0.010 0.000 2.162 92 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.260 92 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.260 92 G C 0.915 175.808 174.900 -0.011 0.000 0.976 92 G CA 0.689 45.782 45.100 -0.012 0.000 0.655 92 G HN 0.594 nan 8.290 nan 0.000 0.533 93 S N -0.636 115.058 115.700 -0.010 0.000 2.575 93 S HA 0.369 4.839 4.470 -0.000 0.000 0.215 93 S C 1.985 176.574 174.600 -0.019 0.000 0.966 93 S CA 0.528 58.718 58.200 -0.016 0.000 0.911 93 S CB -0.045 63.143 63.200 -0.019 0.000 0.780 93 S HN 0.435 nan 8.310 nan 0.000 0.514 94 L N 1.964 123.181 121.223 -0.010 0.000 2.465 94 L HA 0.054 4.394 4.340 -0.000 0.000 0.224 94 L C 2.047 178.906 176.870 -0.019 0.000 1.145 94 L CA 1.264 56.095 54.840 -0.014 0.000 0.834 94 L CB -0.698 41.371 42.059 0.016 0.000 0.944 94 L HN 0.589 nan 8.230 nan 0.000 0.451 95 T N -5.837 108.708 114.554 -0.016 0.000 3.174 95 T HA 0.183 4.533 4.350 -0.000 0.000 0.269 95 T C 0.307 174.997 174.700 -0.016 0.000 1.017 95 T CA -0.637 61.454 62.100 -0.015 0.000 0.899 95 T CB -0.005 68.857 68.868 -0.012 0.000 1.077 95 T HN -0.076 nan 8.240 nan 0.000 0.552 96 D N 2.806 123.194 120.400 -0.019 0.000 2.358 96 D HA 0.276 4.916 4.640 -0.000 0.000 0.244 96 D C -1.310 174.978 176.300 -0.020 0.000 1.163 96 D CA -2.069 51.920 54.000 -0.019 0.000 0.945 96 D CB 1.016 41.804 40.800 -0.020 0.000 1.152 96 D HN -0.013 nan 8.370 nan 0.000 0.451 97 P HA -0.074 nan 4.420 nan 0.000 0.218 97 P C 0.179 177.466 177.300 -0.020 0.000 1.148 97 P CA 1.055 64.146 63.100 -0.016 0.000 0.822 97 P CB 0.399 32.092 31.700 -0.013 0.000 0.784 98 R N -0.472 120.014 120.500 -0.023 0.000 2.513 98 R HA 0.314 4.654 4.340 -0.000 0.000 0.283 98 R C -2.663 173.616 176.300 -0.034 0.000 1.535 98 R CA -1.882 54.202 56.100 -0.027 0.000 1.315 98 R CB 0.686 30.973 30.300 -0.021 0.000 1.163 98 R HN -0.024 nan 8.270 nan 0.000 0.573 99 P HA 0.011 nan 4.420 nan 0.000 0.269 99 P C -0.930 176.334 177.300 -0.061 0.000 1.215 99 P CA -0.298 62.767 63.100 -0.059 0.000 0.780 99 P CB 0.984 32.630 31.700 -0.090 0.000 0.898 100 V N 3.621 123.506 119.914 -0.048 0.000 2.313 100 V HA 0.227 4.347 4.120 -0.000 0.000 0.278 100 V C 0.127 176.202 176.094 -0.032 0.000 1.017 100 V CA -0.399 61.880 62.300 -0.034 0.000 0.823 100 V CB 0.689 32.503 31.823 -0.016 0.000 1.010 100 V HN 0.434 nan 8.190 nan 0.000 0.443 101 K N 3.681 124.049 120.400 -0.053 0.000 2.281 101 K HA 0.639 4.959 4.320 -0.000 0.000 0.272 101 K C 0.203 176.871 176.600 0.112 0.000 1.048 101 K CA -0.298 55.963 56.287 -0.042 0.000 0.898 101 K CB 1.594 33.891 32.500 -0.337 0.000 1.128 101 K HN 0.837 nan 8.250 nan 0.000 0.460 102 T N -1.457 113.192 114.554 0.158 0.000 2.831 102 T HA 0.402 4.752 4.350 -0.000 0.000 0.287 102 T C 1.362 176.012 174.700 -0.083 0.000 1.070 102 T CA -0.933 61.193 62.100 0.043 0.000 1.010 102 T CB 0.585 69.425 68.868 -0.047 0.000 1.264 102 T HN 0.325 nan 8.240 nan 0.000 0.532 103 I N 0.767 120.993 120.570 -0.575 0.000 2.113 103 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 103 I C 2.765 178.722 176.117 -0.268 0.000 1.064 103 I CA 2.242 63.015 61.300 -0.877 0.000 1.320 103 I CB -0.786 36.696 38.000 -0.863 0.000 1.028 103 I HN 0.932 nan 8.210 nan 0.000 0.406 104 G N -0.217 108.470 108.800 -0.189 0.000 2.403 104 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 104 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 104 G C 1.740 176.631 174.900 -0.015 0.000 1.154 104 G CA 0.893 45.931 45.100 -0.103 0.000 0.784 104 G HN 0.513 nan 8.290 nan 0.000 0.538 105 S N -2.016 113.704 115.700 0.033 0.000 2.470 105 S HA 0.136 4.606 4.470 -0.000 0.000 0.225 105 S C 1.774 176.501 174.600 0.211 0.000 1.006 105 S CA 0.942 59.193 58.200 0.086 0.000 0.934 105 S CB -0.140 63.099 63.200 0.066 0.000 0.778 105 S HN 0.423 nan 8.310 nan 0.000 0.517 106 Y N -0.428 119.950 120.300 0.129 0.000 2.619 106 Y HA 0.410 4.960 4.550 -0.000 0.000 0.273 106 Y C -0.586 175.569 175.900 0.425 0.000 1.175 106 Y CA -1.311 56.932 58.100 0.239 0.000 1.157 106 Y CB 0.117 38.736 38.460 0.265 0.000 1.329 106 Y HN 0.160 nan 8.280 nan 0.000 0.503 107 W N 4.249 125.583 121.300 0.057 0.000 2.181 107 W HA 0.258 4.918 4.660 -0.000 0.000 0.335 107 W C -1.457 174.964 176.519 -0.162 0.000 1.310 107 W CA -2.101 55.193 57.345 -0.085 0.000 1.226 107 W CB -0.110 29.328 29.460 -0.037 0.000 1.155 107 W HN 0.047 nan 8.180 nan 0.000 0.565 108 P HA -0.044 nan 4.420 nan 0.000 0.222 108 P C -0.579 176.369 177.300 -0.587 0.000 1.157 108 P CA 1.360 64.150 63.100 -0.516 0.000 0.816 108 P CB 0.604 31.650 31.700 -1.090 0.000 0.813 109 Y N -1.510 118.847 120.300 0.096 0.000 2.477 109 Y HA 0.286 4.836 4.550 -0.000 0.000 0.347 109 Y C 1.177 177.196 175.900 0.198 0.000 0.981 109 Y CA -1.052 57.117 58.100 0.115 0.000 1.033 109 Y CB 0.985 39.493 38.460 0.080 0.000 1.245 109 Y HN -0.346 nan 8.280 nan 0.000 0.455 110 L N 1.466 122.872 121.223 0.306 0.000 2.141 110 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 110 L C 2.142 179.308 176.870 0.493 0.000 1.094 110 L CA 2.169 57.142 54.840 0.221 0.000 0.763 110 L CB -0.680 41.272 42.059 -0.177 0.000 0.908 110 L HN 0.816 nan 8.230 nan 0.000 0.437 111 S N -2.148 113.906 115.700 0.590 0.000 2.380 111 S HA -0.271 4.199 4.470 -0.000 0.000 0.229 111 S C 1.867 176.737 174.600 0.450 0.000 1.043 111 S CA 1.934 60.464 58.200 0.548 0.000 1.038 111 S CB -1.456 61.921 63.200 0.294 0.000 0.872 111 S HN 0.542 nan 8.310 nan 0.000 0.456 112 T N 2.245 117.051 114.554 0.420 0.000 2.788 112 T HA -0.018 4.332 4.350 -0.000 0.000 0.268 112 T C 1.927 176.971 174.700 0.573 0.000 1.044 112 T CA 1.311 63.643 62.100 0.387 0.000 1.139 112 T CB -0.669 68.343 68.868 0.240 0.000 0.867 112 T HN 0.328 nan 8.240 nan 0.000 0.454 113 V N 0.479 120.771 119.914 0.631 0.000 2.261 113 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 113 V C 2.034 178.385 176.094 0.429 0.000 1.047 113 V CA 1.657 64.258 62.300 0.502 0.000 1.015 113 V CB -0.817 31.162 31.823 0.261 0.000 0.642 113 V HN 0.436 nan 8.190 nan 0.000 0.446 114 Y N 1.373 121.881 120.300 0.347 0.000 2.097 114 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 114 Y C 2.524 178.532 175.900 0.180 0.000 1.152 114 Y CA 2.321 60.561 58.100 0.232 0.000 1.136 114 Y CB -0.493 38.083 38.460 0.192 0.000 0.975 114 Y HN 0.359 nan 8.280 nan 0.000 0.498 115 D N -1.136 119.546 120.400 0.469 0.000 2.084 115 D HA -0.268 4.372 4.640 -0.000 0.000 0.194 115 D C 2.132 178.599 176.300 0.279 0.000 0.990 115 D CA 1.749 55.960 54.000 0.352 0.000 0.826 115 D CB -0.785 40.184 40.800 0.281 0.000 0.971 115 D HN 0.477 nan 8.370 nan 0.000 0.453 116 Y N 0.739 121.163 120.300 0.205 0.000 2.145 116 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 116 Y C 2.300 178.282 175.900 0.137 0.000 1.145 116 Y CA 1.427 59.632 58.100 0.175 0.000 1.148 116 Y CB -0.498 38.106 38.460 0.241 0.000 0.981 116 Y HN -0.125 nan 8.280 nan 0.000 0.507 117 V N -0.045 119.946 119.914 0.129 0.000 2.287 117 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 117 V C 2.248 178.283 176.094 -0.098 0.000 1.053 117 V CA 2.492 64.783 62.300 -0.015 0.000 1.027 117 V CB -0.966 30.886 31.823 0.047 0.000 0.646 117 V HN 0.523 nan 8.190 nan 0.000 0.447 118 H N 0.186 119.136 119.070 -0.199 0.000 2.352 118 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 118 H C 2.329 177.578 175.328 -0.131 0.000 1.097 118 H CA 2.246 58.170 56.048 -0.206 0.000 1.311 118 H CB 0.051 29.667 29.762 -0.244 0.000 1.377 118 H HN 0.217 nan 8.280 nan 0.000 0.504 119 R N -0.758 119.701 120.500 -0.069 0.000 2.173 119 R HA 0.165 4.505 4.340 -0.000 0.000 0.208 119 R C 1.112 177.298 176.300 -0.189 0.000 1.035 119 R CA 1.410 57.445 56.100 -0.109 0.000 1.004 119 R CB 0.316 30.606 30.300 -0.016 0.000 0.917 119 R HN 0.199 nan 8.270 nan 0.000 0.462 120 S N -1.221 114.303 115.700 -0.293 0.000 2.817 120 S HA 0.390 4.860 4.470 -0.000 0.000 0.262 120 S C -0.330 174.101 174.600 -0.281 0.000 1.051 120 S CA -0.475 57.523 58.200 -0.337 0.000 1.185 120 S CB 0.685 63.558 63.200 -0.546 0.000 1.152 120 S HN 0.025 nan 8.310 nan 0.000 0.653 121 M N 1.921 121.374 119.600 -0.246 0.000 2.716 121 M HA 0.528 5.008 4.480 -0.000 0.000 0.307 121 M C -2.970 173.263 176.300 -0.111 0.000 1.223 121 M CA -2.450 52.782 55.300 -0.114 0.000 0.871 121 M CB 0.662 33.223 32.600 -0.064 0.000 1.739 121 M HN -0.255 nan 8.290 nan 0.000 0.475 122 P HA 0.066 nan 4.420 nan 0.000 0.269 122 P C -0.529 176.776 177.300 0.008 0.000 1.215 122 P CA -0.189 62.881 63.100 -0.050 0.000 0.780 122 P CB 0.161 31.804 31.700 -0.095 0.000 0.898 123 F N 2.350 122.220 119.950 -0.133 0.000 2.557 123 F HA 0.336 4.863 4.527 0.000 0.000 0.384 123 F C 1.510 177.246 175.800 -0.107 0.000 1.057 123 F CA 1.744 59.681 58.000 -0.105 0.000 1.169 123 F CB -0.730 38.196 39.000 -0.122 0.000 1.070 123 F HN 0.674 nan 8.300 nan 0.000 0.554 124 G N 3.106 111.703 108.800 -0.338 0.000 2.213 124 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 124 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 124 G C 0.235 175.031 174.900 -0.174 0.000 0.992 124 G CA 0.196 45.114 45.100 -0.304 0.000 0.632 124 G HN 1.570 nan 8.290 nan 0.000 0.511 125 S N -1.020 114.599 115.700 -0.135 0.000 2.612 125 S HA 0.759 5.229 4.470 -0.000 0.000 0.203 125 S C 0.289 174.825 174.600 -0.106 0.000 0.965 125 S CA 0.874 59.008 58.200 -0.109 0.000 1.157 125 S CB 0.427 63.569 63.200 -0.096 0.000 1.526 125 S HN 1.915 nan 8.310 nan 0.000 0.423 126 A N 1.580 124.332 122.820 -0.113 0.000 2.366 126 A HA 0.630 4.950 4.320 -0.000 0.000 0.249 126 A C 1.032 178.534 177.584 -0.137 0.000 1.084 126 A CA 0.056 52.018 52.037 -0.126 0.000 0.794 126 A CB -0.148 18.776 19.000 -0.127 0.000 1.034 126 A HN 0.825 nan 8.150 nan 0.000 0.491 127 Q N -1.084 118.607 119.800 -0.181 0.000 2.502 127 Q HA -0.172 4.168 4.340 -0.000 0.000 0.273 127 Q C 0.510 176.404 176.000 -0.178 0.000 1.127 127 Q CA 1.024 56.696 55.803 -0.218 0.000 0.952 127 Q CB -2.594 26.047 28.738 -0.162 0.000 1.333 127 Q HN 1.125 nan 8.270 nan 0.000 0.494 128 T N -3.237 111.222 114.554 -0.158 0.000 3.054 128 T HA 0.434 4.784 4.350 -0.000 0.000 0.255 128 T C 0.535 175.172 174.700 -0.105 0.000 1.035 128 T CA -0.261 61.771 62.100 -0.112 0.000 0.941 128 T CB 0.366 69.180 68.868 -0.090 0.000 1.026 128 T HN 0.203 nan 8.240 nan 0.000 0.533 129 L N 3.049 124.184 121.223 -0.147 0.000 2.307 129 L HA 0.538 4.878 4.340 -0.000 0.000 0.282 129 L C 0.819 177.667 176.870 -0.037 0.000 1.051 129 L CA -0.960 53.827 54.840 -0.088 0.000 0.804 129 L CB 1.522 43.528 42.059 -0.089 0.000 1.197 129 L HN 0.272 nan 8.230 nan 0.000 0.431 130 S N 1.744 117.470 115.700 0.044 0.000 2.608 130 S HA 0.176 4.646 4.470 -0.000 0.000 0.261 130 S C 1.194 175.916 174.600 0.203 0.000 1.314 130 S CA -0.835 57.438 58.200 0.123 0.000 0.992 130 S CB 1.343 64.598 63.200 0.092 0.000 0.935 130 S HN 0.327 nan 8.310 nan 0.000 0.564 131 V N 1.234 121.279 119.914 0.218 0.000 2.287 131 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 131 V C 2.295 178.530 176.094 0.235 0.000 1.053 131 V CA 2.402 64.805 62.300 0.172 0.000 1.027 131 V CB -1.046 30.872 31.823 0.159 0.000 0.646 131 V HN 0.849 nan 8.190 nan 0.000 0.447 132 D N -0.205 120.348 120.400 0.255 0.000 2.117 132 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 132 D C 1.940 178.380 176.300 0.233 0.000 0.987 132 D CA 1.269 55.447 54.000 0.295 0.000 0.829 132 D CB -0.410 40.502 40.800 0.187 0.000 0.961 132 D HN 0.417 nan 8.370 nan 0.000 0.460 133 D N -0.185 120.303 120.400 0.147 0.000 2.123 133 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 133 D C 1.943 178.299 176.300 0.094 0.000 0.992 133 D CA 1.180 55.241 54.000 0.103 0.000 0.833 133 D CB -0.431 40.403 40.800 0.057 0.000 0.954 133 D HN 0.194 nan 8.370 nan 0.000 0.455 134 T N 0.039 114.610 114.554 0.029 0.000 2.857 134 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 134 T C 1.764 176.452 174.700 -0.020 0.000 1.048 134 T CA 0.680 62.682 62.100 -0.163 0.000 1.139 134 T CB -0.393 68.109 68.868 -0.610 0.000 0.874 134 T HN 0.140 nan 8.240 nan 0.000 0.455 135 Y N 1.795 122.248 120.300 0.255 0.000 2.128 135 Y HA -0.030 4.520 4.550 -0.000 0.000 0.284 135 Y C 2.764 178.816 175.900 0.253 0.000 1.154 135 Y CA 0.565 58.881 58.100 0.360 0.000 1.149 135 Y CB -1.030 37.625 38.460 0.324 0.000 0.976 135 Y HN 0.200 nan 8.280 nan 0.000 0.505 136 A N 0.099 123.124 122.820 0.341 0.000 1.877 136 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 136 A C 2.297 180.037 177.584 0.260 0.000 1.186 136 A CA 1.898 54.083 52.037 0.247 0.000 0.620 136 A CB -1.115 17.986 19.000 0.169 0.000 0.822 136 A HN 0.465 nan 8.150 nan 0.000 0.443 137 I N -0.434 120.276 120.570 0.234 0.000 2.226 137 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 137 I C 2.556 178.848 176.117 0.293 0.000 1.100 137 I CA 1.738 63.207 61.300 0.281 0.000 1.374 137 I CB -0.506 37.636 38.000 0.236 0.000 1.057 137 I HN 0.271 nan 8.210 nan 0.000 0.413 138 T N 0.709 115.421 114.554 0.263 0.000 2.746 138 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 138 T C 2.067 176.918 174.700 0.252 0.000 1.039 138 T CA 1.375 63.630 62.100 0.257 0.000 1.142 138 T CB -0.324 68.764 68.868 0.366 0.000 0.866 138 T HN 0.478 nan 8.240 nan 0.000 0.444 139 A N 1.208 124.227 122.820 0.332 0.000 1.908 139 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 139 A C 2.015 179.773 177.584 0.290 0.000 1.181 139 A CA 1.517 53.774 52.037 0.368 0.000 0.627 139 A CB -1.006 18.228 19.000 0.390 0.000 0.818 139 A HN 0.493 nan 8.150 nan 0.000 0.445 140 F N 0.514 120.545 119.950 0.133 0.000 2.171 140 F HA -0.102 4.425 4.527 0.000 0.000 0.300 140 F C 1.845 177.650 175.800 0.009 0.000 1.090 140 F CA 1.526 59.572 58.000 0.076 0.000 1.293 140 F CB -0.270 38.733 39.000 0.004 0.000 1.013 140 F HN 0.138 nan 8.300 nan 0.000 0.486 141 L N -0.408 120.732 121.223 -0.137 0.000 2.093 141 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 141 L C 2.489 179.202 176.870 -0.261 0.000 1.085 141 L CA 1.021 55.684 54.840 -0.295 0.000 0.755 141 L CB -0.749 41.225 42.059 -0.142 0.000 0.904 141 L HN 0.213 nan 8.230 nan 0.000 0.435 142 L N -1.380 119.763 121.223 -0.133 0.000 2.012 142 L HA -0.287 4.053 4.340 -0.000 0.000 0.210 142 L C 2.657 179.419 176.870 -0.179 0.000 1.073 142 L CA 1.522 56.269 54.840 -0.156 0.000 0.748 142 L CB -0.697 41.278 42.059 -0.140 0.000 0.891 142 L HN 0.220 nan 8.230 nan 0.000 0.431 143 Y N 0.418 120.571 120.300 -0.245 0.000 2.181 143 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 143 Y C 2.695 178.410 175.900 -0.308 0.000 1.146 143 Y CA 1.743 59.704 58.100 -0.232 0.000 1.164 143 Y CB -0.279 38.092 38.460 -0.149 0.000 0.982 143 Y HN 0.056 nan 8.280 nan 0.000 0.515 144 S N 0.423 115.774 115.700 -0.582 0.000 2.447 144 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 144 S C 1.430 175.766 174.600 -0.439 0.000 1.006 144 S CA 1.094 58.923 58.200 -0.619 0.000 0.957 144 S CB -0.290 62.474 63.200 -0.725 0.000 0.773 144 S HN 0.556 nan 8.310 nan 0.000 0.507 145 N N 0.495 118.974 118.700 -0.370 0.000 2.322 145 N HA 0.109 4.849 4.740 -0.000 0.000 0.194 145 N C 1.016 176.371 175.510 -0.258 0.000 1.126 145 N CA 0.595 53.481 53.050 -0.274 0.000 0.845 145 N CB 0.615 38.961 38.487 -0.235 0.000 0.976 145 N HN 0.487 nan 8.380 nan 0.000 0.475 146 G N 1.124 109.726 108.800 -0.330 0.000 2.160 146 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.251 146 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.251 146 G C 0.692 175.468 174.900 -0.208 0.000 1.008 146 G CA 0.108 45.039 45.100 -0.281 0.000 0.724 146 G HN 0.354 nan 8.290 nan 0.000 0.514 147 L N -0.918 120.177 121.223 -0.213 0.000 2.556 147 L HA 0.410 4.750 4.340 -0.000 0.000 0.226 147 L C 1.236 177.964 176.870 -0.235 0.000 1.089 147 L CA 0.781 55.502 54.840 -0.198 0.000 0.864 147 L CB 0.414 42.352 42.059 -0.201 0.000 1.067 147 L HN 0.467 nan 8.230 nan 0.000 0.477 148 V N -5.104 114.677 119.914 -0.221 0.000 3.159 148 V HA 0.546 4.666 4.120 -0.000 0.000 0.308 148 V C -0.583 175.525 176.094 0.024 0.000 1.190 148 V CA -1.059 61.097 62.300 -0.240 0.000 1.037 148 V CB 2.225 33.669 31.823 -0.632 0.000 1.060 148 V HN -0.161 nan 8.190 nan 0.000 0.437 149 E N 1.558 121.808 120.200 0.083 0.000 2.342 149 E HA 0.199 4.549 4.350 -0.000 0.000 0.257 149 E C 0.289 177.012 176.600 0.206 0.000 1.150 149 E CA 0.275 56.787 56.400 0.186 0.000 0.926 149 E CB 0.957 30.728 29.700 0.119 0.000 1.074 149 E HN 1.004 nan 8.360 nan 0.000 0.449 150 D N -0.432 120.020 120.400 0.085 0.000 2.378 150 D HA -0.138 4.502 4.640 -0.000 0.000 0.227 150 D C 0.484 176.733 176.300 -0.085 0.000 1.012 150 D CA 0.432 54.279 54.000 -0.254 0.000 0.905 150 D CB -0.104 40.464 40.800 -0.386 0.000 0.895 150 D HN 0.311 nan 8.370 nan 0.000 0.532 151 D N -0.763 119.660 120.400 0.037 0.000 2.363 151 D HA 0.017 4.657 4.640 -0.000 0.000 0.214 151 D C 0.035 176.398 176.300 0.105 0.000 1.093 151 D CA -0.860 53.169 54.000 0.050 0.000 0.837 151 D CB -0.990 39.834 40.800 0.040 0.000 0.948 151 D HN 0.163 nan 8.370 nan 0.000 0.507 152 F N 1.626 121.577 119.950 0.002 0.000 2.529 152 F HA 0.281 4.808 4.527 -0.000 0.000 0.365 152 F C -0.275 175.541 175.800 0.026 0.000 1.102 152 F CA -0.428 57.584 58.000 0.020 0.000 1.271 152 F CB 0.910 39.932 39.000 0.038 0.000 1.120 152 F HN -0.244 nan 8.300 nan 0.000 0.579 153 V N 8.029 127.514 119.914 -0.715 0.000 2.378 153 V HA 0.278 4.398 4.120 -0.000 0.000 0.288 153 V C -0.595 174.945 176.094 -0.923 0.000 1.016 153 V CA -0.885 61.072 62.300 -0.573 0.000 0.840 153 V CB 1.164 32.797 31.823 -0.316 0.000 0.994 153 V HN 0.650 nan 8.190 nan 0.000 0.431 154 L N 6.232 127.152 121.223 -0.504 0.000 2.276 154 L HA 0.775 5.115 4.340 -0.000 0.000 0.286 154 L C 0.465 177.207 176.870 -0.213 0.000 1.061 154 L CA 0.809 55.517 54.840 -0.219 0.000 0.807 154 L CB 1.507 43.720 42.059 0.256 0.000 1.177 154 L HN 0.934 nan 8.230 nan 0.000 0.429 155 T N -0.040 114.361 114.554 -0.255 0.000 2.887 155 T HA 0.341 4.691 4.350 -0.000 0.000 0.292 155 T C 1.137 175.615 174.700 -0.370 0.000 1.087 155 T CA -0.037 61.796 62.100 -0.445 0.000 1.009 155 T CB 0.862 69.527 68.868 -0.337 0.000 1.203 155 T HN 0.719 nan 8.240 nan 0.000 0.518 156 H N 0.127 118.916 119.070 -0.468 0.000 2.489 156 H HA 0.040 4.596 4.556 -0.000 0.000 0.293 156 H C 1.145 176.453 175.328 -0.033 0.000 1.066 156 H CA 1.656 57.613 56.048 -0.152 0.000 1.305 156 H CB -0.140 29.566 29.762 -0.093 0.000 1.386 156 H HN 0.808 nan 8.280 nan 0.000 0.551 157 E N 0.865 120.724 120.200 -0.568 0.000 2.170 157 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 157 E C 1.486 178.024 176.600 -0.103 0.000 0.981 157 E CA 0.882 57.083 56.400 -0.332 0.000 0.830 157 E CB 0.085 29.543 29.700 -0.403 0.000 0.775 157 E HN 0.612 nan 8.360 nan 0.000 0.470 158 N N 0.037 118.700 118.700 -0.062 0.000 2.236 158 N HA -0.070 4.670 4.740 -0.000 0.000 0.196 158 N C 1.220 176.821 175.510 0.152 0.000 1.114 158 N CA -0.099 52.971 53.050 0.034 0.000 0.859 158 N CB -0.438 38.050 38.487 0.002 0.000 0.982 158 N HN 0.038 nan 8.380 nan 0.000 0.493 159 F N 2.630 122.607 119.950 0.044 0.000 2.095 159 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 159 F C 2.119 177.990 175.800 0.119 0.000 1.104 159 F CA 2.290 60.368 58.000 0.130 0.000 1.232 159 F CB -0.599 38.493 39.000 0.153 0.000 0.987 159 F HN 0.215 nan 8.300 nan 0.000 0.475 160 T N -2.255 112.507 114.554 0.346 0.000 3.160 160 T HA -0.076 4.274 4.350 -0.000 0.000 0.257 160 T C 1.458 176.229 174.700 0.119 0.000 1.147 160 T CA 0.780 63.019 62.100 0.232 0.000 1.064 160 T CB -0.402 68.579 68.868 0.188 0.000 0.949 160 T HN 0.480 nan 8.240 nan 0.000 0.526 161 Q N 0.610 120.468 119.800 0.096 0.000 2.378 161 Q HA 0.149 4.489 4.340 -0.000 0.000 0.205 161 Q C 0.235 176.257 176.000 0.037 0.000 0.954 161 Q CA 0.172 56.014 55.803 0.065 0.000 0.901 161 Q CB 0.113 28.894 28.738 0.072 0.000 0.981 161 Q HN 0.430 nan 8.270 nan 0.000 0.483 162 V N 1.704 121.622 119.914 0.005 0.000 2.488 162 V HA 0.099 4.219 4.120 -0.000 0.000 0.277 162 V C -0.067 176.014 176.094 -0.021 0.000 1.046 162 V CA -0.138 62.132 62.300 -0.051 0.000 0.986 162 V CB 1.275 33.014 31.823 -0.141 0.000 0.989 162 V HN -0.090 nan 8.190 nan 0.000 0.475 163 V N 6.760 126.664 119.914 -0.018 0.000 2.444 163 V HA 0.420 4.540 4.120 -0.000 0.000 0.294 163 V C 0.040 176.125 176.094 -0.015 0.000 1.022 163 V CA -0.556 61.752 62.300 0.014 0.000 0.850 163 V CB 1.651 33.488 31.823 0.024 0.000 0.992 163 V HN 0.634 nan 8.190 nan 0.000 0.426 164 L N 6.120 127.341 121.223 -0.003 0.000 2.436 164 L HA 0.277 4.617 4.340 -0.000 0.000 0.265 164 L C -1.152 175.706 176.870 -0.020 0.000 1.168 164 L CA -1.384 53.443 54.840 -0.021 0.000 0.815 164 L CB 0.943 43.002 42.059 -0.000 0.000 1.109 164 L HN 0.406 nan 8.230 nan 0.000 0.462 165 P HA -0.152 nan 4.420 nan 0.000 0.216 165 P C 0.683 177.977 177.300 -0.009 0.000 1.153 165 P CA 1.283 64.371 63.100 -0.020 0.000 0.858 165 P CB 0.158 31.844 31.700 -0.023 0.000 0.789 166 N N -1.425 117.277 118.700 0.003 0.000 2.295 166 N HA 0.170 4.910 4.740 -0.000 0.000 0.221 166 N C 1.168 176.679 175.510 0.001 0.000 1.129 166 N CA 0.031 53.081 53.050 0.000 0.000 0.836 166 N CB -0.613 37.885 38.487 0.019 0.000 1.040 166 N HN -0.125 nan 8.380 nan 0.000 0.494 167 A N 0.224 123.023 122.820 -0.034 0.000 1.986 167 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 167 A C 1.507 179.084 177.584 -0.011 0.000 1.171 167 A CA 1.436 53.420 52.037 -0.088 0.000 0.640 167 A CB -0.179 18.812 19.000 -0.015 0.000 0.811 167 A HN 0.503 nan 8.150 nan 0.000 0.451 168 E N -1.047 119.167 120.200 0.024 0.000 2.499 168 E HA 0.182 4.532 4.350 -0.000 0.000 0.199 168 E C 1.269 177.887 176.600 0.031 0.000 1.016 168 E CA 0.199 56.629 56.400 0.050 0.000 0.933 168 E CB 0.236 29.957 29.700 0.035 0.000 1.050 168 E HN 0.543 nan 8.360 nan 0.000 0.462 169 G N 0.452 109.239 108.800 -0.021 0.000 2.985 169 G HA2 0.060 4.020 3.960 -0.000 0.000 0.209 169 G HA3 0.060 4.020 3.960 -0.000 0.000 0.209 169 G C 0.038 174.613 174.900 -0.541 0.000 1.165 169 G CA 0.040 44.973 45.100 -0.278 0.000 0.776 169 G HN -0.006 nan 8.290 nan 0.000 0.541 170 F N -0.464 119.462 119.950 -0.041 0.000 2.577 170 F HA 0.657 5.184 4.527 -0.000 0.000 0.318 170 F C -0.450 175.394 175.800 0.075 0.000 1.065 170 F CA -1.628 56.329 58.000 -0.072 0.000 0.929 170 F CB 1.852 40.757 39.000 -0.158 0.000 1.237 170 F HN 0.146 nan 8.300 nan 0.000 0.468 171 Y N -0.726 119.658 120.300 0.140 0.000 2.544 171 Y HA 0.827 5.377 4.550 0.000 0.000 0.342 171 Y C -3.105 172.838 175.900 0.073 0.000 1.062 171 Y CA -3.162 54.987 58.100 0.082 0.000 1.023 171 Y CB -0.311 38.166 38.460 0.030 0.000 1.308 171 Y HN 0.326 nan 8.280 nan 0.000 0.457 172 P HA 0.077 nan 4.420 nan 0.000 0.269 172 P C -0.692 176.660 177.300 0.086 0.000 1.209 172 P CA -0.143 63.006 63.100 0.082 0.000 0.776 172 P CB 0.557 32.307 31.700 0.083 0.000 0.876 173 D N 2.167 122.574 120.400 0.011 0.000 2.923 173 D HA -0.125 4.515 4.640 -0.000 0.000 0.220 173 D C 0.161 176.476 176.300 0.025 0.000 1.099 173 D CA 0.544 54.543 54.000 -0.002 0.000 0.807 173 D CB 0.134 40.928 40.800 -0.010 0.000 1.155 173 D HN 0.380 nan 8.370 nan 0.000 0.524 174 D N 2.424 122.847 120.400 0.039 0.000 2.571 174 D HA 0.050 4.690 4.640 -0.000 0.000 0.239 174 D C 1.174 177.393 176.300 -0.135 0.000 1.267 174 D CA -0.341 53.658 54.000 -0.001 0.000 0.823 174 D CB -0.165 40.688 40.800 0.087 0.000 1.056 174 D HN 0.321 nan 8.370 nan 0.000 0.494 175 R N 0.970 121.320 120.500 -0.250 0.000 2.127 175 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 175 R C 1.364 177.165 176.300 -0.832 0.000 1.134 175 R CA 1.794 57.583 56.100 -0.517 0.000 0.975 175 R CB -0.176 29.753 30.300 -0.618 0.000 0.865 175 R HN 0.294 nan 8.270 nan 0.000 0.447 176 D N 0.250 120.244 120.400 -0.678 0.000 2.265 176 D HA -0.209 4.431 4.640 -0.000 0.000 0.208 176 D C 1.412 177.618 176.300 -0.157 0.000 0.977 176 D CA 1.359 55.144 54.000 -0.359 0.000 0.871 176 D CB -0.168 40.591 40.800 -0.069 0.000 0.925 176 D HN 0.353 nan 8.370 nan 0.000 0.485 177 Q N -0.712 118.992 119.800 -0.160 0.000 2.324 177 Q HA 0.048 4.388 4.340 -0.000 0.000 0.207 177 Q C 1.876 177.803 176.000 -0.122 0.000 0.928 177 Q CA 1.384 57.127 55.803 -0.100 0.000 0.890 177 Q CB 0.387 29.080 28.738 -0.075 0.000 1.001 177 Q HN 0.523 nan 8.270 nan 0.000 0.517 178 T N -2.797 111.659 114.554 -0.163 0.000 3.014 178 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 178 T C 1.284 175.831 174.700 -0.254 0.000 1.060 178 T CA 0.224 62.227 62.100 -0.161 0.000 1.040 178 T CB 0.346 69.147 68.868 -0.111 0.000 0.971 178 T HN 0.108 nan 8.240 nan 0.000 0.497 179 E N -0.859 119.143 120.200 -0.330 0.000 2.564 179 E HA 0.173 4.523 4.350 -0.000 0.000 0.203 179 E C 1.262 177.645 176.600 -0.362 0.000 0.867 179 E CA -0.094 55.974 56.400 -0.554 0.000 1.250 179 E CB 0.195 29.683 29.700 -0.354 0.000 1.215 179 E HN 0.240 nan 8.360 nan 0.000 0.566 180 Y N 1.059 121.247 120.300 -0.186 0.000 2.181 180 Y HA -0.062 4.488 4.550 -0.000 0.000 0.288 180 Y C -0.683 175.180 175.900 -0.061 0.000 1.146 180 Y CA 0.460 58.525 58.100 -0.058 0.000 1.164 180 Y CB -1.855 36.603 38.460 -0.003 0.000 0.982 180 Y HN 0.144 nan 8.280 nan 0.000 0.515 181 P HA -0.148 nan 4.420 nan 0.000 0.216 181 P C 2.015 179.317 177.300 0.003 0.000 1.153 181 P CA 1.052 64.168 63.100 0.027 0.000 0.848 181 P CB -0.065 31.632 31.700 -0.005 0.000 0.787 182 L N -1.443 119.727 121.223 -0.089 0.000 2.046 182 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 182 L C 1.815 178.761 176.870 0.127 0.000 1.077 182 L CA 1.985 56.786 54.840 -0.065 0.000 0.747 182 L CB -1.355 40.565 42.059 -0.232 0.000 0.896 182 L HN -0.142 nan 8.230 nan 0.000 0.432 183 F N -1.197 118.798 119.950 0.074 0.000 2.780 183 F HA 0.144 4.671 4.527 0.000 0.000 0.299 183 F C 2.230 178.052 175.800 0.037 0.000 1.146 183 F CA 0.246 58.282 58.000 0.060 0.000 1.428 183 F CB -1.178 37.872 39.000 0.083 0.000 1.115 183 F HN 0.058 nan 8.300 nan 0.000 0.583 184 S N -0.973 114.841 115.700 0.191 0.000 2.577 184 S HA 0.069 4.539 4.470 -0.000 0.000 0.219 184 S C 0.809 175.455 174.600 0.077 0.000 0.962 184 S CA -0.241 58.021 58.200 0.104 0.000 0.921 184 S CB 0.107 63.349 63.200 0.071 0.000 0.789 184 S HN -0.042 nan 8.310 nan 0.000 0.497 185 K N 2.452 122.906 120.400 0.090 0.000 2.258 185 K HA 0.167 4.487 4.320 -0.000 0.000 0.264 185 K C 0.439 177.071 176.600 0.054 0.000 1.007 185 K CA -0.106 56.220 56.287 0.064 0.000 0.941 185 K CB 0.254 32.794 32.500 0.067 0.000 0.966 185 K HN 0.139 nan 8.250 nan 0.000 0.480 186 E N 3.475 123.698 120.200 0.037 0.000 2.493 186 E HA 0.006 4.356 4.350 -0.000 0.000 0.255 186 E C -1.737 174.881 176.600 0.029 0.000 0.999 186 E CA -0.888 55.529 56.400 0.028 0.000 0.934 186 E CB -0.020 29.692 29.700 0.021 0.000 0.940 186 E HN 0.327 nan 8.360 nan 0.000 0.473 187 P HA 0.155 nan 4.420 nan 0.000 0.281 187 P C -0.262 177.046 177.300 0.013 0.000 1.264 187 P CA -0.663 62.449 63.100 0.019 0.000 0.824 187 P CB 0.921 32.627 31.700 0.011 0.000 1.092 188 c N 2.429 121.035 118.600 0.011 0.000 2.593 188 c HA 0.280 4.850 4.570 -0.000 0.000 0.409 188 c C 1.597 175.688 174.090 0.003 0.000 1.304 188 c CA -0.333 56.001 56.329 0.007 0.000 2.007 188 c CB -1.003 41.511 42.510 0.007 0.000 2.614 188 c HN 0.494 nan 8.230 nan 0.000 0.585 189 M N 3.063 122.665 119.600 0.002 0.000 2.538 189 M HA 0.203 4.683 4.480 -0.000 0.000 0.259 189 M C 0.580 176.880 176.300 -0.000 0.000 1.217 189 M CA 0.668 55.968 55.300 0.000 0.000 1.131 189 M CB -0.522 32.078 32.600 0.001 0.000 1.382 189 M HN 0.706 nan 8.290 nan 0.000 0.520 190 T N 0.951 115.505 114.554 0.001 0.000 2.916 190 T HA 0.282 4.632 4.350 -0.000 0.000 0.298 190 T C -0.660 174.041 174.700 0.001 0.000 1.031 190 T CA -0.574 61.526 62.100 0.001 0.000 0.993 190 T CB 2.250 71.118 68.868 0.001 0.000 1.045 190 T HN 0.139 nan 8.240 nan 0.000 0.454 191 D N 0.692 121.093 120.400 0.001 0.000 2.708 191 D HA -0.146 4.494 4.640 -0.000 0.000 0.236 191 D C -0.026 176.275 176.300 0.002 0.000 1.146 191 D CA 0.419 54.420 54.000 0.001 0.000 0.662 191 D CB -1.541 39.260 40.800 0.002 0.000 1.059 191 D HN 0.578 nan 8.370 nan 0.000 0.428 192 c N 0.831 119.432 118.600 0.001 0.000 2.632 192 c HA 0.484 5.054 4.570 -0.000 0.000 0.415 192 c C 1.596 175.687 174.090 0.002 0.000 1.332 192 c CA -0.519 55.811 56.329 0.002 0.000 1.874 192 c CB 0.520 43.030 42.510 0.001 0.000 2.596 192 c HN 0.543 nan 8.230 nan 0.000 0.590 193 A N 3.941 126.764 122.820 0.004 0.000 2.990 193 A HA 0.488 4.808 4.320 -0.000 0.000 0.282 193 A C 0.213 177.799 177.584 0.004 0.000 1.688 193 A CA -0.096 51.943 52.037 0.004 0.000 1.391 193 A CB -0.607 18.397 19.000 0.006 0.000 1.112 193 A HN 1.191 nan 8.150 nan 0.000 0.588 194 V N -0.567 119.348 119.914 0.002 0.000 2.823 194 V HA 0.934 5.054 4.120 -0.000 0.000 0.312 194 V C 0.378 176.471 176.094 -0.000 0.000 1.072 194 V CA -0.348 61.952 62.300 0.001 0.000 0.937 194 V CB 1.328 33.150 31.823 -0.002 0.000 1.013 194 V HN 0.743 nan 8.190 nan 0.000 0.430 195 G N 0.920 109.720 108.800 -0.000 0.000 2.415 195 G HA2 0.514 4.474 3.960 -0.000 0.000 0.269 195 G HA3 0.514 4.474 3.960 -0.000 0.000 0.269 195 G C 0.304 175.203 174.900 -0.002 0.000 1.209 195 G CA 0.147 45.247 45.100 -0.001 0.000 0.835 195 G HN 1.978 nan 8.290 nan 0.000 0.534 196 V N -0.268 119.645 119.914 -0.002 0.000 3.166 196 V HA 0.368 4.488 4.120 -0.000 0.000 0.332 196 V C 0.376 176.468 176.094 -0.003 0.000 1.434 196 V CA -0.332 61.965 62.300 -0.003 0.000 1.121 196 V CB -0.346 31.475 31.823 -0.004 0.000 1.062 196 V HN 0.707 nan 8.190 nan 0.000 0.489 197 E N 1.458 121.656 120.200 -0.003 0.000 2.344 197 E HA 0.344 4.694 4.350 -0.000 0.000 0.270 197 E C -0.361 176.238 176.600 -0.003 0.000 1.021 197 E CA -0.605 55.793 56.400 -0.002 0.000 0.887 197 E CB 0.934 30.633 29.700 -0.002 0.000 0.997 197 E HN 0.630 nan 8.360 nan 0.000 0.429 198 I N 4.956 125.524 120.570 -0.003 0.000 2.587 198 I HA -0.059 4.111 4.170 -0.000 0.000 0.284 198 I C 1.415 177.530 176.117 -0.003 0.000 1.134 198 I CA 0.408 61.706 61.300 -0.004 0.000 1.410 198 I CB 0.796 38.794 38.000 -0.004 0.000 1.392 198 I HN 0.736 nan 8.210 nan 0.000 0.545 199 T N 2.184 116.736 114.554 -0.004 0.000 2.999 199 T HA 0.255 4.605 4.350 -0.000 0.000 0.247 199 T C 0.622 175.320 174.700 -0.003 0.000 1.012 199 T CA -0.079 62.020 62.100 -0.003 0.000 1.048 199 T CB 0.496 69.363 68.868 -0.003 0.000 1.020 199 T HN 0.245 nan 8.240 nan 0.000 0.478 200 K N 1.293 121.690 120.400 -0.004 0.000 2.422 200 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 200 K C -1.102 175.495 176.600 -0.005 0.000 0.933 200 K CA -0.448 55.837 56.287 -0.004 0.000 0.798 200 K CB 2.888 35.385 32.500 -0.005 0.000 1.238 200 K HN 0.198 nan 8.250 nan 0.000 0.428 201 R N 0.673 121.170 120.500 -0.005 0.000 2.514 201 R HA 0.383 4.723 4.340 -0.000 0.000 0.296 201 R C 0.576 176.873 176.300 -0.005 0.000 1.012 201 R CA -0.502 55.595 56.100 -0.005 0.000 0.897 201 R CB 1.756 32.053 30.300 -0.004 0.000 1.184 201 R HN 0.773 nan 8.270 nan 0.000 0.440 202 A N 2.697 125.514 122.820 -0.005 0.000 1.972 202 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 202 A C 1.877 179.458 177.584 -0.005 0.000 1.169 202 A CA 1.885 53.919 52.037 -0.005 0.000 0.635 202 A CB -0.412 18.585 19.000 -0.005 0.000 0.810 202 A HN 0.571 nan 8.150 nan 0.000 0.446 203 V N -2.079 117.832 119.914 -0.005 0.000 2.720 203 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 203 V C 1.529 177.620 176.094 -0.005 0.000 1.082 203 V CA 2.179 64.476 62.300 -0.004 0.000 1.101 203 V CB -0.883 30.937 31.823 -0.004 0.000 0.693 203 V HN 0.376 nan 8.190 nan 0.000 0.479 204 D N 0.683 121.080 120.400 -0.005 0.000 2.178 204 D HA -0.076 4.564 4.640 -0.000 0.000 0.201 204 D C 1.890 178.187 176.300 -0.005 0.000 0.980 204 D CA 1.407 55.405 54.000 -0.005 0.000 0.842 204 D CB -0.058 40.739 40.800 -0.005 0.000 0.948 204 D HN 0.474 nan 8.370 nan 0.000 0.472 205 L N 0.143 121.362 121.223 -0.006 0.000 2.127 205 L HA 0.032 4.372 4.340 -0.000 0.000 0.203 205 L C 0.646 177.512 176.870 -0.007 0.000 1.080 205 L CA 0.348 55.184 54.840 -0.006 0.000 0.768 205 L CB -0.619 41.436 42.059 -0.007 0.000 0.924 205 L HN -0.040 nan 8.230 nan 0.000 0.444 206 N N -0.686 118.011 118.700 -0.006 0.000 2.727 206 N HA -0.160 4.580 4.740 -0.000 0.000 0.251 206 N C 0.093 175.599 175.510 -0.007 0.000 1.040 206 N CA 0.818 53.864 53.050 -0.006 0.000 0.712 206 N CB -0.792 37.692 38.487 -0.006 0.000 0.912 206 N HN 0.212 nan 8.380 nan 0.000 0.545 207 V N -2.906 117.004 119.914 -0.007 0.000 3.070 207 V HA 0.450 4.570 4.120 -0.000 0.000 0.345 207 V C 0.659 176.749 176.094 -0.007 0.000 1.403 207 V CA 0.144 62.439 62.300 -0.008 0.000 1.155 207 V CB 0.636 32.453 31.823 -0.010 0.000 1.140 207 V HN 0.247 nan 8.190 nan 0.000 0.505 208 T N 3.538 118.088 114.554 -0.006 0.000 2.875 208 T HA 0.552 4.902 4.350 -0.000 0.000 0.284 208 T C -2.337 172.360 174.700 -0.005 0.000 0.995 208 T CA -0.714 61.383 62.100 -0.005 0.000 1.060 208 T CB 1.346 70.211 68.868 -0.004 0.000 0.967 208 T HN 0.338 nan 8.240 nan 0.000 0.476 209 P HA 0.127 nan 4.420 nan 0.000 0.266 209 P C -0.277 177.021 177.300 -0.003 0.000 1.193 209 P CA -0.204 62.894 63.100 -0.004 0.000 0.770 209 P CB 0.417 32.115 31.700 -0.003 0.000 0.836 210 E N 0.681 120.879 120.200 -0.003 0.000 2.277 210 E HA 0.385 4.735 4.350 -0.000 0.000 0.266 210 E C -1.014 175.584 176.600 -0.002 0.000 0.901 210 E CA -0.940 55.458 56.400 -0.003 0.000 0.782 210 E CB 1.332 31.030 29.700 -0.003 0.000 1.228 210 E HN 0.228 nan 8.360 nan 0.000 0.424 211 D N 2.039 122.438 120.400 -0.002 0.000 2.371 211 D HA 0.089 4.729 4.640 -0.000 0.000 0.242 211 D C -1.507 174.792 176.300 -0.002 0.000 1.218 211 D CA -2.025 51.974 54.000 -0.002 0.000 0.945 211 D CB 0.601 41.400 40.800 -0.001 0.000 1.137 211 D HN 0.288 nan 8.370 nan 0.000 0.464 212 P HA -0.111 nan 4.420 nan 0.000 0.219 212 P C 0.459 177.758 177.300 -0.002 0.000 1.146 212 P CA 1.050 64.149 63.100 -0.002 0.000 0.808 212 P CB 0.122 31.821 31.700 -0.001 0.000 0.779 213 D N -2.021 118.378 120.400 -0.002 0.000 2.349 213 D HA 0.072 4.712 4.640 -0.000 0.000 0.224 213 D C 1.438 177.737 176.300 -0.002 0.000 1.029 213 D CA 0.635 54.634 54.000 -0.002 0.000 0.879 213 D CB -0.933 39.866 40.800 -0.002 0.000 0.906 213 D HN 0.212 nan 8.370 nan 0.000 0.528 214 G N 0.149 108.947 108.800 -0.002 0.000 2.199 214 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 214 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 214 G C 0.402 175.300 174.900 -0.003 0.000 0.982 214 G CA -0.013 45.085 45.100 -0.003 0.000 0.632 214 G HN 0.470 nan 8.290 nan 0.000 0.529 215 R N 0.997 121.496 120.500 -0.002 0.000 2.679 215 R HA 0.404 4.744 4.340 -0.000 0.000 0.269 215 R C -2.273 174.026 176.300 -0.002 0.000 1.076 215 R CA -1.513 54.585 56.100 -0.002 0.000 1.160 215 R CB 0.109 30.408 30.300 -0.002 0.000 1.054 215 R HN 0.086 nan 8.270 nan 0.000 0.507 216 P HA -0.100 nan 4.420 nan 0.000 0.263 216 P C -0.834 176.464 177.300 -0.002 0.000 1.175 216 P CA 0.409 63.507 63.100 -0.003 0.000 0.761 216 P CB 0.452 32.150 31.700 -0.003 0.000 0.794 217 A N 3.640 126.459 122.820 -0.002 0.000 2.540 217 A HA 0.400 4.720 4.320 -0.000 0.000 0.239 217 A C 1.572 179.155 177.584 -0.001 0.000 1.061 217 A CA 0.772 52.808 52.037 -0.001 0.000 0.758 217 A CB -1.234 17.765 19.000 -0.001 0.000 0.991 217 A HN 0.898 nan 8.150 nan 0.000 0.502 218 G N 1.676 110.476 108.800 -0.001 0.000 2.157 218 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 218 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 218 G C 0.512 175.412 174.900 -0.001 0.000 0.979 218 G CA 0.351 45.451 45.100 -0.000 0.000 0.650 218 G HN 1.187 nan 8.290 nan 0.000 0.529 219 S N 1.422 117.121 115.700 -0.001 0.000 2.563 219 S HA 0.453 4.923 4.470 -0.000 0.000 0.284 219 S C 1.144 175.743 174.600 -0.001 0.000 1.331 219 S CA -0.115 58.085 58.200 -0.001 0.000 1.047 219 S CB 0.328 63.527 63.200 -0.002 0.000 0.859 219 S HN 0.323 nan 8.310 nan 0.000 0.514 220 M N 3.421 123.021 119.600 -0.001 0.000 2.248 220 M HA 0.155 4.635 4.480 -0.000 0.000 0.345 220 M C -1.984 174.316 176.300 -0.001 0.000 1.243 220 M CA -1.997 53.303 55.300 -0.001 0.000 1.090 220 M CB -1.214 31.385 32.600 -0.001 0.000 1.683 220 M HN 0.319 nan 8.290 nan 0.000 0.450 221 P HA 0.043 nan 4.420 nan 0.000 0.268 221 P C -0.536 176.764 177.300 -0.001 0.000 1.205 221 P CA -0.191 62.909 63.100 -0.001 0.000 0.771 221 P CB 0.312 32.011 31.700 -0.001 0.000 0.858 222 D N 2.127 122.526 120.400 -0.001 0.000 2.346 222 D HA 0.011 4.651 4.640 -0.000 0.000 0.260 222 D C 0.977 177.277 176.300 -0.001 0.000 1.252 222 D CA 0.143 54.143 54.000 -0.001 0.000 0.895 222 D CB 0.314 41.113 40.800 -0.001 0.000 1.097 222 D HN 0.254 nan 8.370 nan 0.000 0.489 223 L N 3.054 124.277 121.223 -0.001 0.000 2.465 223 L HA 0.055 4.395 4.340 -0.000 0.000 0.224 223 L C 2.204 179.074 176.870 -0.001 0.000 1.145 223 L CA 0.668 55.508 54.840 -0.001 0.000 0.834 223 L CB -0.041 42.017 42.059 -0.001 0.000 0.944 223 L HN 0.481 nan 8.230 nan 0.000 0.451 224 G N -0.184 108.615 108.800 -0.001 0.000 2.712 224 G HA2 0.231 4.191 3.960 -0.000 0.000 0.212 224 G HA3 0.231 4.191 3.960 -0.000 0.000 0.212 224 G C 0.643 175.543 174.900 -0.001 0.000 1.142 224 G CA 0.502 45.601 45.100 -0.001 0.000 0.789 224 G HN 0.365 nan 8.290 nan 0.000 0.535 225 A N -0.251 122.569 122.820 -0.001 0.000 2.269 225 A HA 0.845 5.165 4.320 -0.000 0.000 0.327 225 A C 0.509 178.092 177.584 -0.001 0.000 1.112 225 A CA 0.019 52.056 52.037 -0.001 0.000 0.865 225 A CB 0.845 19.844 19.000 -0.001 0.000 1.227 225 A HN 0.841 nan 8.150 nan 0.000 0.498 226 A N 0.088 122.908 122.820 -0.001 0.000 2.483 226 A HA 0.523 4.843 4.320 -0.000 0.000 0.238 226 A C 0.825 178.409 177.584 -0.000 0.000 1.070 226 A CA 0.343 52.380 52.037 -0.000 0.000 0.770 226 A CB -0.444 18.556 19.000 -0.000 0.000 1.008 226 A HN 2.177 nan 8.150 nan 0.000 0.497 227 A N 1.327 124.146 122.820 -0.000 0.000 2.445 227 A HA 0.550 4.870 4.320 -0.000 0.000 0.242 227 A C 0.890 178.474 177.584 -0.000 0.000 1.075 227 A CA 0.207 52.244 52.037 -0.000 0.000 0.777 227 A CB -0.240 18.760 19.000 -0.000 0.000 1.013 227 A HN 2.196 nan 8.150 nan 0.000 0.493 228 A N 2.088 124.907 122.820 -0.000 0.000 2.445 228 A HA 0.569 4.889 4.320 -0.000 0.000 0.242 228 A C -0.056 177.528 177.584 -0.000 0.000 1.075 228 A CA 0.072 52.109 52.037 -0.000 0.000 0.777 228 A CB -1.205 17.795 19.000 -0.000 0.000 1.013 228 A HN 1.476 nan 8.150 nan 0.000 0.493 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 229 P CB 0.000 31.700 31.700 -0.000 0.000 0.726