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 2pwx_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKMAFPSAKV EGCMVQVTCG TTTLNGLWLD DTVYCPRHVI CTAEDMLNPN DATA SEQUENCE YEDLLIRKSN HSFLVQAGNV QLRVIGHSMQ NCLLRLKVDT SNPKTPKYKF DATA SEQUENCE VRIQPGQTFS VLACYNGSPS GVYQCAMRPN HTIKGSFLNG SCGSVGFNID DATA SEQUENCE YXCVSFCYMH HMELPTGVHA GTDLEGKFYG PFVDRQTAQA AGTDTTITLN DATA SEQUENCE VLAWLYAAVI NGDRWFLNXX XTTLNDFNLV AMKYNYEPLT QDHVDILGPL DATA SEQUENCE SAQTGIAVLD MCAALKELLQ NGMXXXTILG STILEDEFTP FDVVRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.392 176.300 0.153 0.000 0.893 4 R CA 0.000 56.175 56.100 0.125 0.000 0.921 4 R CB 0.000 30.307 30.300 0.011 0.000 0.687 5 K N 0.494 121.086 120.400 0.320 0.000 2.774 5 K HA 0.217 4.722 4.320 0.309 0.000 0.297 5 K C -0.043 176.680 176.600 0.205 0.000 1.044 5 K CA -0.028 56.454 56.287 0.325 0.000 1.011 5 K CB 0.265 32.969 32.500 0.341 0.000 1.214 5 K HN -0.060 nan 8.250 nan 0.000 0.477 6 M N 0.505 120.202 119.600 0.163 0.000 2.106 6 M HA 0.308 4.973 4.480 0.309 0.000 0.288 6 M C -1.305 174.636 176.300 -0.598 0.000 0.941 6 M CA -0.240 54.958 55.300 -0.169 0.000 0.934 6 M CB 1.707 34.201 32.600 -0.177 0.000 1.551 6 M HN 0.656 nan 8.290 nan 0.000 0.437 7 A N 3.566 125.916 122.820 -0.784 0.000 2.259 7 A HA 0.893 5.399 4.320 0.309 0.000 0.278 7 A C -1.073 175.771 177.584 -1.233 0.000 1.107 7 A CA -0.043 51.292 52.037 -1.170 0.000 0.828 7 A CB 0.459 18.998 19.000 -0.769 0.000 1.111 7 A HN 0.789 nan 8.150 nan 0.000 0.498 8 F N -1.945 117.790 119.950 -0.359 0.000 2.923 8 F HA 0.524 5.235 4.527 0.306 0.000 0.323 8 F C -1.723 174.007 175.800 -0.116 0.000 1.189 8 F CA -0.949 56.941 58.000 -0.183 0.000 0.930 8 F CB 1.286 40.193 39.000 -0.155 0.000 1.414 8 F HN 0.440 nan 8.300 nan 0.000 0.496 9 P HA 0.106 nan 4.420 nan 0.000 0.193 9 P C -0.206 177.158 177.300 0.105 0.000 1.119 9 P CA 1.299 64.461 63.100 0.103 0.000 0.798 9 P CB 0.077 31.828 31.700 0.086 0.000 0.698 10 S N -1.543 114.207 115.700 0.083 0.000 3.766 10 S HA -0.117 4.539 4.470 0.309 0.000 0.416 10 S C 0.970 175.599 174.600 0.049 0.000 0.902 10 S CA 0.339 58.581 58.200 0.069 0.000 1.283 10 S CB -2.569 60.717 63.200 0.143 0.000 0.891 10 S HN 0.633 nan 8.310 nan 0.000 0.556 11 A N 1.551 124.392 122.820 0.035 0.000 2.131 11 A HA -0.094 4.412 4.320 0.309 0.000 0.220 11 A C 2.066 179.657 177.584 0.012 0.000 1.158 11 A CA 1.897 53.953 52.037 0.032 0.000 0.665 11 A CB -0.526 18.490 19.000 0.027 0.000 0.795 11 A HN 0.947 nan 8.150 nan 0.000 0.460 12 K N -0.198 120.193 120.400 -0.015 0.000 2.097 12 K HA -0.114 4.392 4.320 0.309 0.000 0.206 12 K C 1.494 178.059 176.600 -0.058 0.000 1.049 12 K CA 1.879 58.139 56.287 -0.045 0.000 0.933 12 K CB -0.172 32.283 32.500 -0.075 0.000 0.717 12 K HN 0.285 nan 8.250 nan 0.000 0.442 13 V N 0.928 120.792 119.914 -0.084 0.000 2.725 13 V HA -0.066 4.240 4.120 0.309 0.000 0.247 13 V C 1.685 177.811 176.094 0.052 0.000 1.058 13 V CA 1.306 63.561 62.300 -0.075 0.000 1.080 13 V CB -0.235 31.436 31.823 -0.253 0.000 0.713 13 V HN 0.304 nan 8.190 nan 0.000 0.465 14 E N 1.110 121.351 120.200 0.067 0.000 2.265 14 E HA -0.111 4.424 4.350 0.309 0.000 0.196 14 E C 2.242 178.897 176.600 0.093 0.000 0.996 14 E CA 1.073 57.530 56.400 0.096 0.000 0.832 14 E CB -0.283 29.470 29.700 0.088 0.000 0.756 14 E HN 0.652 nan 8.360 nan 0.000 0.491 15 G N -0.008 108.832 108.800 0.067 0.000 2.572 15 G HA2 -0.183 3.962 3.960 0.309 0.000 0.216 15 G HA3 -0.183 3.962 3.960 0.309 0.000 0.216 15 G C 1.414 176.373 174.900 0.099 0.000 1.133 15 G CA 0.274 45.418 45.100 0.073 0.000 0.791 15 G HN 0.296 nan 8.290 nan 0.000 0.538 16 C N 0.961 120.312 119.300 0.085 0.000 2.539 16 C HA 0.364 5.009 4.460 0.309 0.000 0.268 16 C C 0.937 176.041 174.990 0.189 0.000 1.395 16 C CA -0.614 58.464 59.018 0.099 0.000 1.757 16 C CB -0.852 26.920 27.740 0.052 0.000 1.851 16 C HN 0.246 nan 8.230 nan 0.000 0.545 17 M N 1.835 121.538 119.600 0.172 0.000 2.211 17 M HA 0.432 5.098 4.480 0.309 0.000 0.356 17 M C -0.034 176.356 176.300 0.151 0.000 1.216 17 M CA 0.463 55.855 55.300 0.155 0.000 1.134 17 M CB 0.560 33.240 32.600 0.135 0.000 1.564 17 M HN 0.205 nan 8.290 nan 0.000 0.463 18 V N 1.459 121.433 119.914 0.100 0.000 3.165 18 V HA 0.672 4.978 4.120 0.309 0.000 0.309 18 V C -1.075 175.018 176.094 -0.003 0.000 1.267 18 V CA -1.080 61.234 62.300 0.023 0.000 1.067 18 V CB 2.236 34.016 31.823 -0.071 0.000 1.082 18 V HN 0.807 nan 8.190 nan 0.000 0.451 19 Q N 0.036 119.814 119.800 -0.036 0.000 2.377 19 Q HA 0.823 5.349 4.340 0.309 0.000 0.271 19 Q C -1.604 174.368 176.000 -0.047 0.000 1.077 19 Q CA -0.866 54.919 55.803 -0.029 0.000 0.820 19 Q CB 2.887 31.614 28.738 -0.020 0.000 1.347 19 Q HN 0.666 nan 8.270 nan 0.000 0.444 20 V N 1.397 121.292 119.914 -0.032 0.000 2.540 20 V HA 0.512 4.818 4.120 0.309 0.000 0.302 20 V C -0.534 175.571 176.094 0.019 0.000 1.035 20 V CA -0.504 61.785 62.300 -0.017 0.000 0.873 20 V CB 2.058 33.857 31.823 -0.041 0.000 0.992 20 V HN 0.791 nan 8.190 nan 0.000 0.428 21 T N 3.277 117.855 114.554 0.039 0.000 2.841 21 T HA 0.516 5.052 4.350 0.309 0.000 0.283 21 T C -0.980 173.750 174.700 0.050 0.000 1.000 21 T CA -0.364 61.754 62.100 0.030 0.000 0.977 21 T CB 1.375 70.239 68.868 -0.008 0.000 0.979 21 T HN 0.788 nan 8.240 nan 0.000 0.446 22 C N 3.241 122.558 119.300 0.029 0.000 2.599 22 C HA 0.728 5.374 4.460 0.309 0.000 0.354 22 C C 1.123 176.078 174.990 -0.060 0.000 1.092 22 C CA 0.897 59.891 59.018 -0.040 0.000 1.280 22 C CB -0.468 27.318 27.740 0.077 0.000 1.829 22 C HN 1.294 nan 8.230 nan 0.000 0.454 23 G N 5.103 113.832 108.800 -0.119 0.000 2.565 23 G HA2 -0.262 3.884 3.960 0.309 0.000 0.295 23 G HA3 -0.262 3.884 3.960 0.309 0.000 0.295 23 G C 0.705 175.571 174.900 -0.058 0.000 1.165 23 G CA 1.122 46.170 45.100 -0.088 0.000 0.977 23 G HN 1.819 nan 8.290 nan 0.000 0.546 24 T N -1.794 112.740 114.554 -0.033 0.000 3.176 24 T HA 0.554 5.090 4.350 0.309 0.000 0.263 24 T C 0.535 175.232 174.700 -0.005 0.000 1.021 24 T CA 1.134 63.220 62.100 -0.022 0.000 0.905 24 T CB 0.364 69.220 68.868 -0.020 0.000 1.057 24 T HN 0.758 nan 8.240 nan 0.000 0.558 25 T N 2.322 116.882 114.554 0.009 0.000 2.859 25 T HA 0.615 5.151 4.350 0.309 0.000 0.281 25 T C -0.564 174.154 174.700 0.030 0.000 1.005 25 T CA -0.423 61.696 62.100 0.032 0.000 1.025 25 T CB 1.759 70.668 68.868 0.069 0.000 0.977 25 T HN 0.181 nan 8.240 nan 0.000 0.458 26 T N 3.579 118.150 114.554 0.028 0.000 2.928 26 T HA 0.659 5.194 4.350 0.309 0.000 0.296 26 T C -1.234 173.481 174.700 0.025 0.000 1.000 26 T CA -0.622 61.489 62.100 0.017 0.000 0.989 26 T CB 0.851 69.717 68.868 -0.003 0.000 1.005 26 T HN 0.246 nan 8.240 nan 0.000 0.442 27 L N 1.880 123.113 121.223 0.017 0.000 2.322 27 L HA 0.599 5.125 4.340 0.309 0.000 0.252 27 L C -0.057 176.814 176.870 0.001 0.000 1.055 27 L CA -1.148 53.703 54.840 0.017 0.000 0.849 27 L CB 0.791 42.851 42.059 0.001 0.000 1.446 27 L HN 0.435 nan 8.230 nan 0.000 0.416 28 N N 0.127 118.835 118.700 0.013 0.000 2.529 28 N HA 0.604 5.530 4.740 0.309 0.000 0.278 28 N C -0.305 175.200 175.510 -0.009 0.000 1.146 28 N CA 0.022 53.084 53.050 0.020 0.000 0.980 28 N CB 1.700 40.223 38.487 0.061 0.000 1.124 28 N HN 0.841 nan 8.380 nan 0.000 0.458 29 G N 0.170 108.970 108.800 -0.001 0.000 2.574 29 G HA2 0.519 4.665 3.960 0.309 0.000 0.299 29 G HA3 0.519 4.665 3.960 0.309 0.000 0.299 29 G C -1.378 173.546 174.900 0.041 0.000 1.298 29 G CA -0.476 44.618 45.100 -0.009 0.000 0.952 29 G HN 0.402 nan 8.290 nan 0.000 0.477 30 L N 0.642 121.900 121.223 0.059 0.000 2.282 30 L HA 0.767 5.292 4.340 0.309 0.000 0.288 30 L C -1.393 175.608 176.870 0.219 0.000 1.033 30 L CA -1.122 53.756 54.840 0.063 0.000 0.807 30 L CB 1.270 43.248 42.059 -0.135 0.000 1.209 30 L HN 0.547 nan 8.230 nan 0.000 0.423 31 W N 7.940 129.219 121.300 -0.034 0.000 2.296 31 W HA 0.616 5.462 4.660 0.309 0.000 0.316 31 W C -1.961 174.532 176.519 -0.044 0.000 1.022 31 W CA -1.287 56.044 57.345 -0.024 0.000 1.324 31 W CB 0.695 30.141 29.460 -0.025 0.000 1.227 31 W HN 0.394 nan 8.180 nan 0.000 0.409 32 L N 7.847 129.070 121.223 -0.000 0.000 2.362 32 L HA 0.340 4.866 4.340 0.309 0.000 0.275 32 L C 0.316 177.114 176.870 -0.120 0.000 0.998 32 L CA -0.858 53.847 54.840 -0.225 0.000 0.820 32 L CB 1.719 43.549 42.059 -0.382 0.000 1.270 32 L HN 0.406 nan 8.230 nan 0.000 0.415 33 D N 1.743 122.024 120.400 -0.198 0.000 3.452 33 D HA -0.265 4.560 4.640 0.309 0.000 0.164 33 D C 0.232 176.532 176.300 -0.001 0.000 1.074 33 D CA 1.931 55.886 54.000 -0.075 0.000 1.069 33 D CB -0.274 40.557 40.800 0.053 0.000 0.527 33 D HN 0.933 nan 8.370 nan 0.000 0.558 34 D N 0.278 120.748 120.400 0.117 0.000 2.587 34 D HA 0.212 5.038 4.640 0.309 0.000 0.233 34 D C -0.373 176.028 176.300 0.168 0.000 1.213 34 D CA -0.041 54.096 54.000 0.228 0.000 0.827 34 D CB -0.138 40.748 40.800 0.143 0.000 1.006 34 D HN 0.110 nan 8.370 nan 0.000 0.490 35 T N -0.367 114.279 114.554 0.154 0.000 2.876 35 T HA 0.503 5.039 4.350 0.309 0.000 0.289 35 T C -0.627 174.048 174.700 -0.043 0.000 1.014 35 T CA -0.606 61.460 62.100 -0.057 0.000 0.986 35 T CB 2.457 71.192 68.868 -0.222 0.000 1.021 35 T HN -0.120 nan 8.240 nan 0.000 0.458 36 V N 3.620 123.386 119.914 -0.246 0.000 2.487 36 V HA 0.498 4.803 4.120 0.309 0.000 0.298 36 V C -1.379 174.498 176.094 -0.362 0.000 1.028 36 V CA -0.901 61.300 62.300 -0.164 0.000 0.860 36 V CB 1.126 32.853 31.823 -0.160 0.000 0.991 36 V HN 0.835 nan 8.190 nan 0.000 0.427 37 Y N 3.616 123.873 120.300 -0.072 0.000 2.377 37 Y HA 0.747 5.483 4.550 0.310 0.000 0.339 37 Y C 0.376 176.177 175.900 -0.166 0.000 1.011 37 Y CA -0.672 57.351 58.100 -0.128 0.000 1.093 37 Y CB 1.910 40.277 38.460 -0.155 0.000 1.201 37 Y HN 0.885 nan 8.280 nan 0.000 0.455 38 C N 1.163 120.426 119.300 -0.062 0.000 3.312 38 C HA 0.626 5.271 4.460 0.309 0.000 0.332 38 C C -3.141 171.681 174.990 -0.281 0.000 1.340 38 C CA -2.645 56.270 59.018 -0.172 0.000 1.265 38 C CB 1.598 29.241 27.740 -0.161 0.000 1.563 38 C HN 0.526 nan 8.230 nan 0.000 0.471 39 P HA 0.217 nan 4.420 nan 0.000 0.265 39 P C 0.663 177.706 177.300 -0.429 0.000 1.193 39 P CA 0.154 62.824 63.100 -0.718 0.000 0.765 39 P CB 0.440 31.407 31.700 -1.222 0.000 0.823 40 R N 4.018 124.356 120.500 -0.270 0.000 2.237 40 R HA -0.137 4.389 4.340 0.309 0.000 0.219 40 R C 1.695 178.013 176.300 0.029 0.000 1.080 40 R CA 1.133 57.129 56.100 -0.173 0.000 0.995 40 R CB -0.975 29.139 30.300 -0.309 0.000 0.875 40 R HN 0.642 nan 8.270 nan 0.000 0.462 41 H N -0.029 119.108 119.070 0.112 0.000 2.545 41 H HA 0.023 4.764 4.556 0.309 0.000 0.282 41 H C 1.775 177.214 175.328 0.184 0.000 1.020 41 H CA 0.696 56.920 56.048 0.293 0.000 1.243 41 H CB -0.020 29.903 29.762 0.269 0.000 1.377 41 H HN 0.134 nan 8.280 nan 0.000 0.581 42 V N 2.971 122.987 119.914 0.170 0.000 2.380 42 V HA -0.266 4.040 4.120 0.309 0.000 0.251 42 V C 2.481 178.699 176.094 0.207 0.000 1.063 42 V CA 1.976 64.385 62.300 0.182 0.000 1.055 42 V CB -0.706 31.156 31.823 0.066 0.000 0.657 42 V HN 0.665 nan 8.190 nan 0.000 0.455 43 I N -1.445 119.273 120.570 0.248 0.000 3.334 43 I HA 0.052 4.407 4.170 0.309 0.000 0.282 43 I C 0.840 177.045 176.117 0.147 0.000 1.313 43 I CA 0.057 61.488 61.300 0.219 0.000 1.396 43 I CB -0.977 37.194 38.000 0.286 0.000 1.054 43 I HN 0.210 nan 8.210 nan 0.000 0.495 44 C N 2.503 121.907 119.300 0.173 0.000 2.401 44 C HA 0.499 5.145 4.460 0.309 0.000 0.365 44 C C 1.295 176.313 174.990 0.046 0.000 1.250 44 C CA -0.378 58.690 59.018 0.084 0.000 2.131 44 C CB 0.779 28.570 27.740 0.085 0.000 2.445 44 C HN 0.577 nan 8.230 nan 0.000 0.550 45 T N 0.167 114.723 114.554 0.005 0.000 2.816 45 T HA 0.454 4.990 4.350 0.309 0.000 0.282 45 T C 1.184 175.877 174.700 -0.013 0.000 0.993 45 T CA 0.022 62.118 62.100 -0.007 0.000 0.994 45 T CB 0.960 69.816 68.868 -0.020 0.000 1.025 45 T HN 0.796 nan 8.240 nan 0.000 0.529 46 A N 0.051 122.862 122.820 -0.016 0.000 1.917 46 A HA -0.137 4.369 4.320 0.309 0.000 0.219 46 A C 2.280 179.848 177.584 -0.027 0.000 1.182 46 A CA 2.115 54.139 52.037 -0.022 0.000 0.633 46 A CB -1.194 17.794 19.000 -0.019 0.000 0.819 46 A HN 1.035 nan 8.150 nan 0.000 0.448 47 E N -0.323 119.861 120.200 -0.027 0.000 2.107 47 E HA -0.184 4.352 4.350 0.309 0.000 0.191 47 E C 1.269 177.844 176.600 -0.042 0.000 0.982 47 E CA 1.043 57.424 56.400 -0.031 0.000 0.809 47 E CB -0.091 29.591 29.700 -0.028 0.000 0.756 47 E HN 0.569 nan 8.360 nan 0.000 0.459 48 D N 0.407 120.778 120.400 -0.048 0.000 2.123 48 D HA -0.195 4.631 4.640 0.309 0.000 0.196 48 D C 1.804 178.049 176.300 -0.093 0.000 0.992 48 D CA 0.964 54.918 54.000 -0.077 0.000 0.833 48 D CB -0.116 40.634 40.800 -0.084 0.000 0.954 48 D HN 0.301 nan 8.370 nan 0.000 0.455 49 M N 0.336 119.899 119.600 -0.062 0.000 2.435 49 M HA -0.090 4.576 4.480 0.309 0.000 0.262 49 M C 2.164 178.440 176.300 -0.040 0.000 1.065 49 M CA 0.591 55.863 55.300 -0.047 0.000 1.076 49 M CB -0.637 31.942 32.600 -0.035 0.000 1.403 49 M HN 0.083 nan 8.290 nan 0.000 0.454 50 L N -0.481 120.717 121.223 -0.042 0.000 2.362 50 L HA -0.106 4.420 4.340 0.309 0.000 0.219 50 L C 0.339 177.189 176.870 -0.034 0.000 1.134 50 L CA 0.511 55.331 54.840 -0.033 0.000 0.807 50 L CB -0.375 41.666 42.059 -0.030 0.000 0.927 50 L HN 0.410 nan 8.230 nan 0.000 0.447 51 N N -0.547 118.123 118.700 -0.051 0.000 4.099 51 N HA 0.059 4.985 4.740 0.309 0.000 0.152 51 N C -2.926 172.529 175.510 -0.091 0.000 1.436 51 N CA -0.598 52.421 53.050 -0.052 0.000 0.953 51 N CB 0.605 39.070 38.487 -0.037 0.000 1.748 51 N HN -0.200 nan 8.380 nan 0.000 0.751 52 P HA 0.368 nan 4.420 nan 0.000 0.296 52 P C -1.204 175.947 177.300 -0.248 0.000 1.301 52 P CA -0.462 62.468 63.100 -0.283 0.000 0.862 52 P CB 1.313 32.675 31.700 -0.564 0.000 1.046 53 N N 2.553 121.144 118.700 -0.181 0.000 2.609 53 N HA 0.086 5.012 4.740 0.309 0.000 0.234 53 N C 0.483 175.964 175.510 -0.048 0.000 1.001 53 N CA -0.357 52.658 53.050 -0.059 0.000 0.926 53 N CB 0.123 38.599 38.487 -0.019 0.000 1.130 53 N HN 0.278 nan 8.380 nan 0.000 0.510 54 Y N 1.954 122.285 120.300 0.053 0.000 2.256 54 Y HA -0.186 4.550 4.550 0.309 0.000 0.288 54 Y C 1.778 177.716 175.900 0.063 0.000 1.155 54 Y CA 1.193 59.332 58.100 0.065 0.000 1.203 54 Y CB 0.343 38.849 38.460 0.076 0.000 0.980 54 Y HN 0.511 nan 8.280 nan 0.000 0.530 55 E N 0.088 120.406 120.200 0.197 0.000 2.085 55 E HA -0.189 4.347 4.350 0.309 0.000 0.194 55 E C 1.743 178.405 176.600 0.102 0.000 0.994 55 E CA 1.598 58.077 56.400 0.132 0.000 0.801 55 E CB -0.207 29.550 29.700 0.094 0.000 0.743 55 E HN 0.416 nan 8.360 nan 0.000 0.453 56 D N -0.159 120.286 120.400 0.074 0.000 2.103 56 D HA -0.079 4.747 4.640 0.309 0.000 0.199 56 D C 2.044 178.375 176.300 0.052 0.000 0.978 56 D CA 0.734 54.764 54.000 0.049 0.000 0.829 56 D CB -0.129 40.684 40.800 0.021 0.000 0.981 56 D HN 0.173 nan 8.370 nan 0.000 0.464 57 L N 0.518 121.768 121.223 0.046 0.000 2.131 57 L HA -0.162 4.364 4.340 0.309 0.000 0.210 57 L C 2.446 179.376 176.870 0.099 0.000 1.092 57 L CA 0.367 55.234 54.840 0.046 0.000 0.759 57 L CB -0.297 41.771 42.059 0.014 0.000 0.903 57 L HN 0.064 nan 8.230 nan 0.000 0.435 58 L N -0.209 121.105 121.223 0.152 0.000 2.109 58 L HA -0.151 4.375 4.340 0.309 0.000 0.207 58 L C 2.367 179.343 176.870 0.175 0.000 1.086 58 L CA 1.544 56.504 54.840 0.200 0.000 0.760 58 L CB -0.357 41.835 42.059 0.222 0.000 0.910 58 L HN 0.062 nan 8.230 nan 0.000 0.437 59 I N -0.236 120.409 120.570 0.126 0.000 2.208 59 I HA -0.241 4.114 4.170 0.309 0.000 0.245 59 I C 1.951 178.118 176.117 0.083 0.000 1.097 59 I CA 1.115 62.476 61.300 0.103 0.000 1.363 59 I CB -1.045 36.996 38.000 0.069 0.000 1.051 59 I HN 0.256 nan 8.210 nan 0.000 0.413 60 R N 0.839 121.373 120.500 0.056 0.000 2.391 60 R HA 0.036 4.561 4.340 0.309 0.000 0.225 60 R C -0.162 176.136 176.300 -0.004 0.000 1.079 60 R CA 0.321 56.434 56.100 0.022 0.000 1.147 60 R CB -0.036 30.267 30.300 0.005 0.000 1.103 60 R HN 0.150 nan 8.270 nan 0.000 0.499 61 K N -0.836 119.576 120.400 0.020 0.000 2.444 61 K HA 0.487 4.993 4.320 0.309 0.000 0.252 61 K C -0.499 176.081 176.600 -0.034 0.000 0.993 61 K CA -0.659 55.584 56.287 -0.074 0.000 0.847 61 K CB 2.069 34.514 32.500 -0.092 0.000 1.340 61 K HN 0.042 nan 8.250 nan 0.000 0.446 62 S N -0.755 114.844 115.700 -0.169 0.000 2.651 62 S HA 0.353 5.009 4.470 0.309 0.000 0.279 62 S C 0.393 174.916 174.600 -0.127 0.000 1.148 62 S CA -0.739 57.438 58.200 -0.038 0.000 0.837 62 S CB 1.168 64.391 63.200 0.037 0.000 1.138 62 S HN 0.432 nan 8.310 nan 0.000 0.478 63 N N 0.972 119.739 118.700 0.112 0.000 2.184 63 N HA -0.198 4.727 4.740 0.309 0.000 0.190 63 N C 1.298 176.918 175.510 0.184 0.000 1.011 63 N CA 1.790 54.969 53.050 0.215 0.000 0.867 63 N CB -0.819 37.811 38.487 0.239 0.000 0.993 63 N HN 0.832 nan 8.380 nan 0.000 0.433 64 H N 0.078 119.128 119.070 -0.033 0.000 2.529 64 H HA 0.128 4.869 4.556 0.310 0.000 0.277 64 H C 1.068 176.282 175.328 -0.189 0.000 0.999 64 H CA 0.385 56.389 56.048 -0.073 0.000 1.256 64 H CB 0.451 30.177 29.762 -0.061 0.000 1.402 64 H HN 0.120 nan 8.280 nan 0.000 0.566 65 S N 0.252 115.704 115.700 -0.413 0.000 2.474 65 S HA -0.052 4.604 4.470 0.309 0.000 0.235 65 S C -0.207 173.896 174.600 -0.828 0.000 0.997 65 S CA 0.564 58.324 58.200 -0.734 0.000 0.949 65 S CB -0.122 62.463 63.200 -1.024 0.000 0.766 65 S HN 0.197 nan 8.310 nan 0.000 0.517 66 F N 0.888 120.759 119.950 -0.132 0.000 2.458 66 F HA 0.626 5.338 4.527 0.309 0.000 0.336 66 F C -0.378 175.374 175.800 -0.080 0.000 1.114 66 F CA -1.427 56.509 58.000 -0.107 0.000 0.987 66 F CB 1.112 40.048 39.000 -0.107 0.000 1.130 66 F HN -0.131 nan 8.300 nan 0.000 0.458 67 L N 4.332 125.607 121.223 0.088 0.000 2.325 67 L HA 0.736 5.262 4.340 0.309 0.000 0.281 67 L C -1.227 175.645 176.870 0.002 0.000 1.004 67 L CA -0.671 54.184 54.840 0.025 0.000 0.823 67 L CB 1.470 43.520 42.059 -0.015 0.000 1.236 67 L HN 0.394 nan 8.230 nan 0.000 0.415 68 V N 5.427 125.316 119.914 -0.042 0.000 2.370 68 V HA 0.506 4.812 4.120 0.309 0.000 0.283 68 V C -0.259 175.754 176.094 -0.136 0.000 1.023 68 V CA -0.522 61.710 62.300 -0.113 0.000 0.857 68 V CB 1.226 32.934 31.823 -0.193 0.000 0.985 68 V HN 0.773 nan 8.190 nan 0.000 0.443 69 Q N 3.120 122.850 119.800 -0.118 0.000 2.333 69 Q HA 0.735 5.261 4.340 0.309 0.000 0.267 69 Q C -0.344 175.591 176.000 -0.109 0.000 1.012 69 Q CA -0.648 55.093 55.803 -0.103 0.000 0.824 69 Q CB 2.539 31.243 28.738 -0.057 0.000 1.290 69 Q HN 0.833 nan 8.270 nan 0.000 0.449 70 A N 2.440 125.193 122.820 -0.112 0.000 2.937 70 A HA 0.658 5.163 4.320 0.309 0.000 0.338 70 A C 0.683 178.263 177.584 -0.008 0.000 1.273 70 A CA 0.267 52.268 52.037 -0.060 0.000 0.937 70 A CB -0.453 18.493 19.000 -0.089 0.000 1.133 70 A HN 0.970 nan 8.150 nan 0.000 0.491 71 G N 2.193 110.993 108.800 0.000 0.000 2.531 71 G HA2 -0.354 3.791 3.960 0.309 0.000 0.274 71 G HA3 -0.354 3.791 3.960 0.309 0.000 0.274 71 G C 0.713 175.612 174.900 -0.001 0.000 1.159 71 G CA 0.284 45.391 45.100 0.011 0.000 0.969 71 G HN 1.351 nan 8.290 nan 0.000 0.554 72 N N 0.890 119.594 118.700 0.006 0.000 2.421 72 N HA 0.201 5.127 4.740 0.309 0.000 0.201 72 N C 0.295 175.802 175.510 -0.004 0.000 1.198 72 N CA 0.996 54.047 53.050 0.001 0.000 0.838 72 N CB 0.378 38.870 38.487 0.009 0.000 1.011 72 N HN 0.646 nan 8.380 nan 0.000 0.463 73 V N 0.763 120.669 119.914 -0.013 0.000 2.628 73 V HA 0.283 4.589 4.120 0.309 0.000 0.306 73 V C -0.107 175.950 176.094 -0.061 0.000 1.045 73 V CA -0.955 61.330 62.300 -0.025 0.000 0.905 73 V CB 1.953 33.769 31.823 -0.012 0.000 0.997 73 V HN 0.270 nan 8.190 nan 0.000 0.436 74 Q N 3.895 123.659 119.800 -0.060 0.000 2.274 74 Q HA 0.653 5.178 4.340 0.309 0.000 0.260 74 Q C -1.666 174.266 176.000 -0.114 0.000 0.974 74 Q CA -0.694 55.061 55.803 -0.080 0.000 0.876 74 Q CB 1.760 30.472 28.738 -0.043 0.000 1.297 74 Q HN 0.747 nan 8.270 nan 0.000 0.446 75 L N 4.494 125.616 121.223 -0.168 0.000 2.313 75 L HA 0.465 4.990 4.340 0.309 0.000 0.273 75 L C 0.048 176.846 176.870 -0.119 0.000 1.028 75 L CA -0.664 54.052 54.840 -0.207 0.000 0.871 75 L CB 1.012 42.819 42.059 -0.420 0.000 1.242 75 L HN 0.697 nan 8.230 nan 0.000 0.434 76 R N 2.338 122.801 120.500 -0.062 0.000 2.502 76 R HA 0.156 4.682 4.340 0.309 0.000 0.292 76 R C -0.720 175.573 176.300 -0.013 0.000 0.998 76 R CA -0.225 55.863 56.100 -0.020 0.000 1.056 76 R CB 0.587 30.881 30.300 -0.009 0.000 0.939 76 R HN 0.350 nan 8.270 nan 0.000 0.411 77 V N 7.918 127.844 119.914 0.020 0.000 2.488 77 V HA 0.085 4.391 4.120 0.309 0.000 0.277 77 V C 1.211 177.343 176.094 0.063 0.000 1.046 77 V CA -0.048 62.274 62.300 0.037 0.000 0.986 77 V CB 1.143 33.019 31.823 0.088 0.000 0.989 77 V HN 0.840 nan 8.190 nan 0.000 0.475 78 I N 1.460 122.060 120.570 0.051 0.000 4.081 78 I HA 0.737 5.093 4.170 0.309 0.000 0.333 78 I C 0.603 176.762 176.117 0.070 0.000 1.413 78 I CA -0.005 61.328 61.300 0.056 0.000 1.110 78 I CB 0.601 38.620 38.000 0.031 0.000 1.082 78 I HN 0.634 nan 8.210 nan 0.000 0.402 79 G N 1.385 110.243 108.800 0.096 0.000 2.489 79 G HA2 0.519 4.665 3.960 0.309 0.000 0.291 79 G HA3 0.519 4.665 3.960 0.309 0.000 0.291 79 G C -1.735 173.231 174.900 0.111 0.000 1.487 79 G CA -0.480 44.667 45.100 0.078 0.000 0.795 79 G HN 0.477 nan 8.290 nan 0.000 0.513 80 H N -1.832 117.216 119.070 -0.035 0.000 3.042 80 H HA 0.865 5.607 4.556 0.309 0.000 0.346 80 H C -0.457 174.836 175.328 -0.059 0.000 1.294 80 H CA -0.391 55.597 56.048 -0.099 0.000 1.141 80 H CB 1.449 31.136 29.762 -0.125 0.000 1.872 80 H HN 1.478 nan 8.280 nan 0.000 0.541 81 S N 1.332 117.000 115.700 -0.054 0.000 2.724 81 S HA 0.573 5.228 4.470 0.309 0.000 0.278 81 S C -1.086 173.502 174.600 -0.019 0.000 1.190 81 S CA -1.034 57.134 58.200 -0.054 0.000 0.860 81 S CB 2.322 65.478 63.200 -0.072 0.000 1.206 81 S HN 0.823 nan 8.310 nan 0.000 0.507 82 M N 1.257 120.852 119.600 -0.009 0.000 2.327 82 M HA 0.530 5.196 4.480 0.309 0.000 0.298 82 M C -1.833 174.460 176.300 -0.011 0.000 1.065 82 M CA -0.161 55.132 55.300 -0.013 0.000 0.916 82 M CB 2.131 34.738 32.600 0.012 0.000 1.630 82 M HN 0.845 nan 8.290 nan 0.000 0.442 83 Q N 4.743 124.533 119.800 -0.017 0.000 2.394 83 Q HA 0.360 4.886 4.340 0.309 0.000 0.261 83 Q C -0.407 175.574 176.000 -0.031 0.000 1.023 83 Q CA -0.337 55.464 55.803 -0.004 0.000 0.720 83 Q CB 0.794 29.552 28.738 0.034 0.000 1.241 83 Q HN 1.062 nan 8.270 nan 0.000 0.483 84 N N 1.370 120.051 118.700 -0.032 0.000 1.241 84 N HA -0.302 4.624 4.740 0.309 0.000 0.135 84 N C 0.085 175.546 175.510 -0.082 0.000 0.723 84 N CA 1.920 54.941 53.050 -0.048 0.000 0.950 84 N CB -1.142 37.307 38.487 -0.062 0.000 1.215 84 N HN 0.664 nan 8.380 nan 0.000 0.520 85 C N 1.784 121.020 119.300 -0.107 0.000 2.614 85 C HA 0.455 5.101 4.460 0.309 0.000 0.299 85 C C 0.773 175.722 174.990 -0.068 0.000 1.293 85 C CA -0.411 58.535 59.018 -0.120 0.000 1.713 85 C CB -1.550 26.110 27.740 -0.134 0.000 1.890 85 C HN 0.157 nan 8.230 nan 0.000 0.602 86 L N 0.933 122.108 121.223 -0.081 0.000 2.325 86 L HA 0.502 5.028 4.340 0.309 0.000 0.278 86 L C -0.222 176.599 176.870 -0.082 0.000 1.023 86 L CA -0.323 54.480 54.840 -0.062 0.000 0.811 86 L CB 1.382 43.430 42.059 -0.017 0.000 1.249 86 L HN 0.090 nan 8.230 nan 0.000 0.431 87 L N 3.855 125.009 121.223 -0.117 0.000 2.275 87 L HA 0.474 4.999 4.340 0.309 0.000 0.288 87 L C -0.525 176.242 176.870 -0.172 0.000 1.046 87 L CA -0.438 54.313 54.840 -0.149 0.000 0.805 87 L CB 1.043 42.980 42.059 -0.203 0.000 1.193 87 L HN 0.700 nan 8.230 nan 0.000 0.426 88 R N 5.614 126.010 120.500 -0.172 0.000 2.460 88 R HA 0.691 5.217 4.340 0.309 0.000 0.303 88 R C -1.202 174.945 176.300 -0.254 0.000 0.968 88 R CA -0.601 55.354 56.100 -0.242 0.000 0.889 88 R CB 1.870 32.067 30.300 -0.171 0.000 1.123 88 R HN 0.586 nan 8.270 nan 0.000 0.455 89 L N 2.207 123.249 121.223 -0.302 0.000 2.401 89 L HA 0.514 5.039 4.340 0.309 0.000 0.266 89 L C -0.638 176.129 176.870 -0.172 0.000 0.991 89 L CA -1.133 53.567 54.840 -0.233 0.000 0.818 89 L CB 2.169 44.061 42.059 -0.279 0.000 1.321 89 L HN 0.297 nan 8.230 nan 0.000 0.413 90 K N 2.070 122.415 120.400 -0.092 0.000 2.265 90 K HA 0.557 5.062 4.320 0.309 0.000 0.267 90 K C -0.730 175.857 176.600 -0.023 0.000 0.994 90 K CA -0.464 55.795 56.287 -0.047 0.000 0.860 90 K CB 1.403 33.888 32.500 -0.025 0.000 1.099 90 K HN 0.378 nan 8.250 nan 0.000 0.448 91 V N 0.244 120.154 119.914 -0.007 0.000 3.096 91 V HA 0.446 4.751 4.120 0.309 0.000 0.319 91 V C 0.574 176.689 176.094 0.035 0.000 1.082 91 V CA -0.535 61.757 62.300 -0.013 0.000 1.022 91 V CB 1.625 33.400 31.823 -0.080 0.000 1.103 91 V HN 0.841 nan 8.190 nan 0.000 0.455 92 D N -0.669 119.747 120.400 0.026 0.000 2.319 92 D HA 0.140 4.966 4.640 0.309 0.000 0.230 92 D C 0.391 176.734 176.300 0.071 0.000 1.094 92 D CA 0.312 54.337 54.000 0.041 0.000 0.856 92 D CB 0.317 41.131 40.800 0.024 0.000 0.915 92 D HN 0.680 nan 8.370 nan 0.000 0.517 93 T N -0.790 113.839 114.554 0.124 0.000 2.942 93 T HA 0.395 4.931 4.350 0.309 0.000 0.327 93 T C -1.359 173.534 174.700 0.322 0.000 1.360 93 T CA -0.589 61.618 62.100 0.178 0.000 1.055 93 T CB 1.401 70.372 68.868 0.172 0.000 1.261 93 T HN 0.117 nan 8.240 nan 0.000 0.485 94 S N 3.476 119.310 115.700 0.225 0.000 2.585 94 S HA 0.495 5.151 4.470 0.309 0.000 0.277 94 S C 0.141 174.693 174.600 -0.080 0.000 1.241 94 S CA -0.772 57.514 58.200 0.143 0.000 1.041 94 S CB 0.940 64.152 63.200 0.020 0.000 0.987 94 S HN 0.706 nan 8.310 nan 0.000 0.512 95 N N 3.232 121.461 118.700 -0.785 0.000 2.429 95 N HA 0.144 5.070 4.740 0.309 0.000 0.271 95 N C -1.100 174.057 175.510 -0.588 0.000 1.272 95 N CA -1.965 50.185 53.050 -1.500 0.000 0.921 95 N CB 0.609 37.819 38.487 -2.128 0.000 1.128 95 N HN 0.470 nan 8.380 nan 0.000 0.481 96 P HA -0.094 nan 4.420 nan 0.000 0.226 96 P C -0.206 177.006 177.300 -0.146 0.000 1.153 96 P CA 1.152 64.158 63.100 -0.156 0.000 0.777 96 P CB 0.307 31.970 31.700 -0.062 0.000 0.794 97 K N -0.207 120.072 120.400 -0.201 0.000 2.699 97 K HA 0.186 4.692 4.320 0.309 0.000 0.210 97 K C -0.065 176.450 176.600 -0.141 0.000 1.076 97 K CA -0.091 56.118 56.287 -0.130 0.000 1.109 97 K CB 0.226 32.675 32.500 -0.085 0.000 0.862 97 K HN -0.029 nan 8.250 nan 0.000 0.470 98 T N 4.126 118.575 114.554 -0.174 0.000 2.799 98 T HA 0.118 4.653 4.350 0.309 0.000 0.296 98 T C -1.638 173.056 174.700 -0.010 0.000 0.947 98 T CA -0.932 61.095 62.100 -0.121 0.000 1.141 98 T CB 0.669 69.460 68.868 -0.129 0.000 0.891 98 T HN 0.224 nan 8.240 nan 0.000 0.533 99 P HA 0.341 nan 4.420 nan 0.000 0.293 99 P C -0.910 176.478 177.300 0.147 0.000 1.304 99 P CA -0.930 62.208 63.100 0.063 0.000 0.767 99 P CB 0.963 32.678 31.700 0.026 0.000 1.247 100 K N 0.560 121.005 120.400 0.076 0.000 2.349 100 K HA 0.270 4.775 4.320 0.309 0.000 0.289 100 K C -0.183 176.468 176.600 0.085 0.000 1.064 100 K CA -0.026 56.283 56.287 0.037 0.000 0.947 100 K CB -0.298 32.197 32.500 -0.007 0.000 1.007 100 K HN 0.474 nan 8.250 nan 0.000 0.478 101 Y N 0.163 120.446 120.300 -0.029 0.000 2.605 101 Y HA 0.610 5.345 4.550 0.309 0.000 0.343 101 Y C -1.216 174.655 175.900 -0.048 0.000 1.036 101 Y CA -1.475 56.620 58.100 -0.007 0.000 1.065 101 Y CB 1.661 40.214 38.460 0.155 0.000 1.288 101 Y HN 0.488 nan 8.280 nan 0.000 0.481 102 K N 1.476 121.916 120.400 0.066 0.000 2.546 102 K HA 0.519 5.025 4.320 0.309 0.000 0.264 102 K C -2.146 174.664 176.600 0.349 0.000 0.937 102 K CA -0.725 55.551 56.287 -0.018 0.000 0.833 102 K CB 2.156 34.636 32.500 -0.033 0.000 1.378 102 K HN 0.716 nan 8.250 nan 0.000 0.432 103 F N 1.774 121.839 119.950 0.192 0.000 2.408 103 F HA 0.550 5.263 4.527 0.310 0.000 0.344 103 F C -0.114 175.748 175.800 0.104 0.000 1.112 103 F CA -1.304 56.802 58.000 0.177 0.000 1.096 103 F CB 2.069 41.131 39.000 0.103 0.000 1.129 103 F HN 0.199 nan 8.300 nan 0.000 0.486 104 V N 4.943 125.030 119.914 0.288 0.000 2.971 104 V HA 0.481 4.786 4.120 0.309 0.000 0.309 104 V C -1.143 175.045 176.094 0.157 0.000 1.130 104 V CA -0.807 61.599 62.300 0.178 0.000 0.964 104 V CB 2.399 34.306 31.823 0.140 0.000 1.029 104 V HN 0.828 nan 8.190 nan 0.000 0.427 105 R N 5.198 125.780 120.500 0.136 0.000 2.312 105 R HA 0.692 5.218 4.340 0.309 0.000 0.311 105 R C -0.197 176.241 176.300 0.231 0.000 1.004 105 R CA -0.315 55.896 56.100 0.186 0.000 0.902 105 R CB 1.214 31.548 30.300 0.058 0.000 1.073 105 R HN 0.821 nan 8.270 nan 0.000 0.457 106 I N -0.480 120.302 120.570 0.352 0.000 3.861 106 I HA 0.522 4.878 4.170 0.309 0.000 0.262 106 I C -0.862 175.433 176.117 0.298 0.000 1.269 106 I CA -1.299 60.136 61.300 0.225 0.000 1.140 106 I CB 1.592 39.642 38.000 0.083 0.000 1.424 106 I HN 0.516 nan 8.210 nan 0.000 0.527 107 Q N 0.357 120.262 119.800 0.175 0.000 2.495 107 Q HA 0.507 5.033 4.340 0.309 0.000 0.287 107 Q C -2.718 173.315 176.000 0.055 0.000 1.078 107 Q CA -1.964 53.939 55.803 0.166 0.000 0.793 107 Q CB 2.041 30.861 28.738 0.137 0.000 1.459 107 Q HN 0.433 nan 8.270 nan 0.000 0.422 108 P HA -0.033 nan 4.420 nan 0.000 0.269 108 P C 0.402 177.685 177.300 -0.028 0.000 1.209 108 P CA 1.115 64.163 63.100 -0.087 0.000 0.776 108 P CB 0.742 32.306 31.700 -0.227 0.000 0.876 109 G N 1.837 110.622 108.800 -0.025 0.000 2.308 109 G HA2 -0.212 3.934 3.960 0.309 0.000 0.221 109 G HA3 -0.212 3.934 3.960 0.309 0.000 0.221 109 G C 0.054 174.937 174.900 -0.027 0.000 1.032 109 G CA -0.365 44.723 45.100 -0.020 0.000 0.623 109 G HN 0.601 nan 8.290 nan 0.000 0.506 110 Q N 2.101 121.910 119.800 0.015 0.000 2.286 110 Q HA 0.453 4.978 4.340 0.309 0.000 0.267 110 Q C -0.003 176.034 176.000 0.062 0.000 1.028 110 Q CA 0.296 56.122 55.803 0.038 0.000 0.901 110 Q CB 0.717 29.503 28.738 0.080 0.000 1.183 110 Q HN 0.288 nan 8.270 nan 0.000 0.392 111 T N 3.947 118.481 114.554 -0.032 0.000 2.918 111 T HA 0.411 4.947 4.350 0.309 0.000 0.302 111 T C -0.381 174.332 174.700 0.021 0.000 1.045 111 T CA 0.041 62.072 62.100 -0.115 0.000 1.114 111 T CB 0.090 68.850 68.868 -0.179 0.000 0.965 111 T HN 0.454 nan 8.240 nan 0.000 0.540 112 F N -1.170 118.690 119.950 -0.149 0.000 2.741 112 F HA 0.716 5.432 4.527 0.314 0.000 0.313 112 F C -0.756 174.887 175.800 -0.262 0.000 1.153 112 F CA -1.338 56.550 58.000 -0.187 0.000 0.931 112 F CB 0.847 39.749 39.000 -0.163 0.000 1.335 112 F HN 0.313 nan 8.300 nan 0.000 0.460 113 S N 1.075 116.673 115.700 -0.169 0.000 2.480 113 S HA 0.730 5.386 4.470 0.309 0.000 0.286 113 S C -0.877 173.413 174.600 -0.516 0.000 1.180 113 S CA -0.646 57.271 58.200 -0.471 0.000 1.075 113 S CB 1.530 64.310 63.200 -0.700 0.000 0.996 113 S HN 0.552 nan 8.310 nan 0.000 0.487 114 V N 4.150 123.926 119.914 -0.231 0.000 2.487 114 V HA 0.371 4.677 4.120 0.309 0.000 0.298 114 V C -0.710 175.450 176.094 0.109 0.000 1.028 114 V CA -0.820 61.507 62.300 0.045 0.000 0.860 114 V CB 1.651 33.636 31.823 0.269 0.000 0.991 114 V HN 0.703 nan 8.190 nan 0.000 0.427 115 L N 5.962 127.346 121.223 0.268 0.000 2.268 115 L HA 0.757 5.283 4.340 0.309 0.000 0.289 115 L C 0.479 177.519 176.870 0.283 0.000 1.064 115 L CA -0.165 54.843 54.840 0.280 0.000 0.824 115 L CB 0.369 42.649 42.059 0.368 0.000 1.202 115 L HN 0.743 nan 8.230 nan 0.000 0.433 116 A N 4.770 127.771 122.820 0.301 0.000 2.340 116 A HA 0.635 5.140 4.320 0.309 0.000 0.268 116 A C -0.407 177.325 177.584 0.248 0.000 1.100 116 A CA -0.331 51.902 52.037 0.327 0.000 0.803 116 A CB 0.301 19.576 19.000 0.457 0.000 1.043 116 A HN 0.830 nan 8.150 nan 0.000 0.488 117 C N 0.399 119.826 119.300 0.212 0.000 2.626 117 C HA 0.561 5.207 4.460 0.309 0.000 0.310 117 C C -0.969 174.153 174.990 0.220 0.000 1.191 117 C CA -0.525 58.608 59.018 0.191 0.000 1.517 117 C CB 1.003 28.829 27.740 0.144 0.000 2.102 117 C HN 0.787 nan 8.230 nan 0.000 0.479 118 Y N 3.562 123.911 120.300 0.082 0.000 2.356 118 Y HA 0.356 5.092 4.550 0.310 0.000 0.334 118 Y C 0.595 176.529 175.900 0.057 0.000 0.958 118 Y CA -0.438 57.702 58.100 0.066 0.000 1.196 118 Y CB 0.154 38.652 38.460 0.063 0.000 1.137 118 Y HN 0.836 nan 8.280 nan 0.000 0.485 119 N N 4.792 123.292 118.700 -0.333 0.000 2.714 119 N HA -0.213 4.713 4.740 0.309 0.000 0.253 119 N C 1.064 176.499 175.510 -0.125 0.000 1.024 119 N CA 1.499 54.362 53.050 -0.311 0.000 0.726 119 N CB -1.026 37.135 38.487 -0.543 0.000 0.908 119 N HN 1.303 nan 8.380 nan 0.000 0.542 120 G N -1.128 107.653 108.800 -0.033 0.000 2.257 120 G HA2 -0.355 3.791 3.960 0.309 0.000 0.267 120 G HA3 -0.355 3.791 3.960 0.309 0.000 0.267 120 G C 0.139 175.066 174.900 0.045 0.000 0.984 120 G CA 0.840 45.947 45.100 0.012 0.000 0.626 120 G HN 0.870 nan 8.290 nan 0.000 0.540 121 S N 2.126 117.859 115.700 0.055 0.000 2.411 121 S HA 0.592 5.248 4.470 0.309 0.000 0.294 121 S C -2.004 172.677 174.600 0.134 0.000 1.115 121 S CA -1.193 57.063 58.200 0.094 0.000 1.071 121 S CB 1.021 64.284 63.200 0.105 0.000 0.967 121 S HN 0.151 nan 8.310 nan 0.000 0.488 122 P HA 0.014 nan 4.420 nan 0.000 0.263 122 P C -0.651 176.732 177.300 0.137 0.000 1.168 122 P CA 0.383 63.564 63.100 0.135 0.000 0.759 122 P CB 0.472 32.242 31.700 0.117 0.000 0.782 123 S N 1.653 117.445 115.700 0.153 0.000 2.740 123 S HA 0.522 5.177 4.470 0.309 0.000 0.244 123 S C 0.162 174.822 174.600 0.101 0.000 1.101 123 S CA 0.071 58.357 58.200 0.144 0.000 1.123 123 S CB 0.001 63.318 63.200 0.195 0.000 1.012 123 S HN 0.922 nan 8.310 nan 0.000 0.491 124 G N 1.243 110.058 108.800 0.024 0.000 2.705 124 G HA2 -0.058 4.088 3.960 0.309 0.000 0.686 124 G HA3 -0.058 4.088 3.960 0.309 0.000 0.686 124 G C -0.602 174.161 174.900 -0.228 0.000 1.285 124 G CA -0.461 44.553 45.100 -0.144 0.000 0.800 124 G HN 1.114 nan 8.290 nan 0.000 0.611 125 V N 1.247 121.003 119.914 -0.264 0.000 2.472 125 V HA 0.885 5.191 4.120 0.309 0.000 0.290 125 V C -0.372 175.410 176.094 -0.520 0.000 1.037 125 V CA -1.062 61.114 62.300 -0.206 0.000 0.908 125 V CB 1.222 33.073 31.823 0.047 0.000 0.985 125 V HN 1.038 nan 8.190 nan 0.000 0.454 126 Y N 3.274 123.368 120.300 -0.342 0.000 2.468 126 Y HA 0.505 5.239 4.550 0.308 0.000 0.342 126 Y C 0.291 175.954 175.900 -0.395 0.000 1.021 126 Y CA -0.511 57.294 58.100 -0.493 0.000 1.079 126 Y CB 1.736 39.458 38.460 -1.230 0.000 1.226 126 Y HN 0.718 nan 8.280 nan 0.000 0.460 127 Q N 2.818 122.564 119.800 -0.090 0.000 2.299 127 Q HA 0.634 5.159 4.340 0.309 0.000 0.246 127 Q C -0.742 175.145 176.000 -0.187 0.000 0.935 127 Q CA -0.178 55.539 55.803 -0.144 0.000 0.887 127 Q CB 1.114 29.820 28.738 -0.052 0.000 1.223 127 Q HN 0.998 nan 8.270 nan 0.000 0.439 128 C N -0.142 118.939 119.300 -0.365 0.000 3.233 128 C HA 0.977 5.622 4.460 0.309 0.000 0.358 128 C C -1.600 172.992 174.990 -0.664 0.000 1.461 128 C CA -0.367 58.418 59.018 -0.388 0.000 1.180 128 C CB 0.755 28.342 27.740 -0.256 0.000 1.604 128 C HN 1.034 nan 8.230 nan 0.000 0.437 129 A N 0.472 122.994 122.820 -0.497 0.000 2.605 129 A HA 0.771 5.277 4.320 0.309 0.000 0.294 129 A C -1.036 176.421 177.584 -0.211 0.000 1.062 129 A CA -0.539 51.274 52.037 -0.374 0.000 0.682 129 A CB 1.044 19.929 19.000 -0.193 0.000 1.278 129 A HN 1.081 nan 8.150 nan 0.000 0.410 130 M N 2.864 122.409 119.600 -0.092 0.000 2.217 130 M HA 0.277 4.942 4.480 0.309 0.000 0.354 130 M C 0.814 177.074 176.300 -0.066 0.000 1.225 130 M CA -0.168 55.093 55.300 -0.065 0.000 1.137 130 M CB 0.610 33.189 32.600 -0.035 0.000 1.576 130 M HN 0.676 nan 8.290 nan 0.000 0.461 131 R N 2.748 123.222 120.500 -0.043 0.000 2.863 131 R HA 0.061 4.587 4.340 0.309 0.000 0.273 131 R C -1.685 174.580 176.300 -0.059 0.000 1.057 131 R CA -1.132 54.948 56.100 -0.034 0.000 1.191 131 R CB -0.566 29.726 30.300 -0.013 0.000 1.104 131 R HN 0.394 nan 8.270 nan 0.000 0.519 132 P HA -0.143 nan 4.420 nan 0.000 0.220 132 P C 0.398 177.669 177.300 -0.048 0.000 1.144 132 P CA 1.377 64.444 63.100 -0.055 0.000 0.800 132 P CB 0.030 31.737 31.700 0.012 0.000 0.772 133 N N -2.173 116.561 118.700 0.057 0.000 2.314 133 N HA -0.053 4.872 4.740 0.309 0.000 0.200 133 N C -0.189 175.571 175.510 0.417 0.000 1.135 133 N CA -0.115 53.067 53.050 0.220 0.000 0.835 133 N CB -1.259 37.357 38.487 0.215 0.000 0.989 133 N HN 0.170 nan 8.380 nan 0.000 0.478 134 H N -2.421 116.786 119.070 0.227 0.000 3.237 134 H HA -0.175 4.568 4.556 0.312 0.000 0.231 134 H C -0.071 175.438 175.328 0.301 0.000 1.148 134 H CA 1.260 57.481 56.048 0.288 0.000 1.155 134 H CB -2.348 27.658 29.762 0.407 0.000 1.210 134 H HN 0.638 nan 8.280 nan 0.000 0.317 135 T N -1.743 112.973 114.554 0.269 0.000 2.897 135 T HA 0.718 5.254 4.350 0.309 0.000 0.278 135 T C 0.426 175.159 174.700 0.055 0.000 0.981 135 T CA -0.854 61.318 62.100 0.120 0.000 0.973 135 T CB 2.166 71.035 68.868 0.001 0.000 1.092 135 T HN 0.248 nan 8.240 nan 0.000 0.543 136 I N 0.790 121.376 120.570 0.028 0.000 2.533 136 I HA 0.439 4.794 4.170 0.309 0.000 0.290 136 I C -0.739 175.340 176.117 -0.064 0.000 1.056 136 I CA -1.194 60.084 61.300 -0.037 0.000 1.057 136 I CB 2.395 40.358 38.000 -0.062 0.000 1.240 136 I HN 0.550 nan 8.210 nan 0.000 0.423 137 K N 4.552 124.872 120.400 -0.132 0.000 2.263 137 K HA 0.754 5.260 4.320 0.309 0.000 0.272 137 K C -0.584 175.859 176.600 -0.262 0.000 1.033 137 K CA -0.391 55.782 56.287 -0.190 0.000 0.884 137 K CB 1.254 33.634 32.500 -0.199 0.000 1.107 137 K HN 0.793 nan 8.250 nan 0.000 0.460 138 G N 1.946 110.550 108.800 -0.327 0.000 1.984 138 G HA2 0.096 4.242 3.960 0.309 0.000 0.313 138 G HA3 0.096 4.242 3.960 0.309 0.000 0.313 138 G C 0.044 174.579 174.900 -0.607 0.000 1.632 138 G CA -0.649 44.105 45.100 -0.575 0.000 0.963 138 G HN 0.422 nan 8.290 nan 0.000 0.595 139 S N 1.251 116.728 115.700 -0.371 0.000 2.419 139 S HA -0.140 4.516 4.470 0.309 0.000 0.235 139 S C 2.004 176.446 174.600 -0.263 0.000 1.019 139 S CA 1.897 59.960 58.200 -0.228 0.000 0.982 139 S CB -0.394 62.729 63.200 -0.129 0.000 0.789 139 S HN 0.927 nan 8.310 nan 0.000 0.490 140 F N 0.330 120.100 119.950 -0.300 0.000 2.722 140 F HA 0.206 4.916 4.527 0.305 0.000 0.298 140 F C 1.167 176.807 175.800 -0.266 0.000 1.175 140 F CA 0.414 58.207 58.000 -0.345 0.000 1.462 140 F CB -0.616 37.945 39.000 -0.732 0.000 1.111 140 F HN 0.082 nan 8.300 nan 0.000 0.592 141 L N -0.056 120.716 121.223 -0.753 0.000 2.664 141 L HA 0.204 4.729 4.340 0.309 0.000 0.233 141 L C 0.007 176.521 176.870 -0.594 0.000 1.113 141 L CA -0.275 54.048 54.840 -0.863 0.000 0.896 141 L CB -0.469 40.610 42.059 -1.634 0.000 1.163 141 L HN -0.013 nan 8.230 nan 0.000 0.497 142 N N 0.964 119.525 118.700 -0.233 0.000 2.483 142 N HA 0.264 5.190 4.740 0.309 0.000 0.264 142 N C 1.044 176.576 175.510 0.036 0.000 1.197 142 N CA 1.022 54.082 53.050 0.017 0.000 0.927 142 N CB 0.577 39.090 38.487 0.042 0.000 1.065 142 N HN 0.224 nan 8.380 nan 0.000 0.461 143 G N 0.974 109.827 108.800 0.089 0.000 2.249 143 G HA2 -0.266 3.880 3.960 0.309 0.000 0.273 143 G HA3 -0.266 3.880 3.960 0.309 0.000 0.273 143 G C 0.039 174.997 174.900 0.097 0.000 1.036 143 G CA 0.620 45.783 45.100 0.105 0.000 0.824 143 G HN 0.921 nan 8.290 nan 0.000 0.504 144 S N -1.842 113.904 115.700 0.077 0.000 2.539 144 S HA 0.388 5.044 4.470 0.309 0.000 0.185 144 S C 0.360 175.063 174.600 0.171 0.000 1.181 144 S CA 0.164 58.414 58.200 0.083 0.000 1.216 144 S CB -0.028 63.202 63.200 0.049 0.000 1.476 144 S HN 1.305 nan 8.310 nan 0.000 0.395 145 C N 1.791 121.249 119.300 0.263 0.000 2.642 145 C HA 0.564 5.210 4.460 0.309 0.000 0.420 145 C C 1.996 177.094 174.990 0.180 0.000 1.349 145 C CA 2.021 61.257 59.018 0.364 0.000 1.821 145 C CB -0.847 27.024 27.740 0.218 0.000 2.637 145 C HN 1.822 nan 8.230 nan 0.000 0.605 146 G N 4.406 113.280 108.800 0.124 0.000 2.213 146 G HA2 -0.199 3.946 3.960 0.309 0.000 0.236 146 G HA3 -0.199 3.946 3.960 0.309 0.000 0.236 146 G C 0.334 175.287 174.900 0.089 0.000 0.991 146 G CA 0.303 45.403 45.100 0.001 0.000 0.629 146 G HN 0.982 nan 8.290 nan 0.000 0.517 147 S N -0.283 115.528 115.700 0.184 0.000 2.569 147 S HA 0.477 5.133 4.470 0.309 0.000 0.274 147 S C 0.644 175.405 174.600 0.267 0.000 1.353 147 S CA 0.349 58.679 58.200 0.216 0.000 1.023 147 S CB 1.672 65.007 63.200 0.226 0.000 0.876 147 S HN 1.625 nan 8.310 nan 0.000 0.540 148 V N -0.649 119.458 119.914 0.322 0.000 2.769 148 V HA 0.975 5.281 4.120 0.309 0.000 0.312 148 V C 0.304 176.716 176.094 0.530 0.000 1.061 148 V CA -0.833 61.702 62.300 0.392 0.000 0.931 148 V CB 1.365 33.388 31.823 0.334 0.000 1.010 148 V HN 0.858 nan 8.190 nan 0.000 0.433 149 G N 2.545 111.657 108.800 0.520 0.000 2.410 149 G HA2 0.873 5.018 3.960 0.309 0.000 0.330 149 G HA3 0.873 5.018 3.960 0.309 0.000 0.330 149 G C -1.162 173.910 174.900 0.286 0.000 1.142 149 G CA -0.522 44.788 45.100 0.349 0.000 0.902 149 G HN 1.600 nan 8.290 nan 0.000 0.491 150 F N -1.422 118.628 119.950 0.167 0.000 2.926 150 F HA 0.617 5.331 4.527 0.312 0.000 0.321 150 F C -1.472 174.348 175.800 0.034 0.000 1.168 150 F CA -1.667 56.337 58.000 0.007 0.000 0.890 150 F CB 1.266 40.180 39.000 -0.143 0.000 1.357 150 F HN 0.357 nan 8.300 nan 0.000 0.468 151 N N 1.057 119.931 118.700 0.290 0.000 2.336 151 N HA 0.581 5.507 4.740 0.309 0.000 0.290 151 N C -1.716 173.896 175.510 0.170 0.000 1.058 151 N CA -0.353 52.814 53.050 0.194 0.000 0.865 151 N CB 2.902 41.448 38.487 0.098 0.000 1.581 151 N HN 0.658 nan 8.380 nan 0.000 0.480 152 I N 1.341 121.997 120.570 0.144 0.000 2.412 152 I HA 0.325 4.681 4.170 0.309 0.000 0.296 152 I C -0.771 175.342 176.117 -0.008 0.000 0.987 152 I CA -0.663 60.661 61.300 0.041 0.000 1.180 152 I CB 1.314 39.328 38.000 0.023 0.000 1.340 152 I HN 0.428 nan 8.210 nan 0.000 0.455 153 D N 5.702 126.105 120.400 0.005 0.000 2.328 153 D HA 0.515 5.341 4.640 0.309 0.000 0.243 153 D C -0.977 175.434 176.300 0.186 0.000 1.324 153 D CA -0.362 53.638 54.000 0.001 0.000 0.966 153 D CB 0.473 41.357 40.800 0.141 0.000 1.324 153 D HN 0.420 nan 8.370 nan 0.000 0.549 157 V N 5.817 125.687 119.914 -0.073 0.000 2.350 157 V HA 0.469 4.775 4.120 0.309 0.000 0.276 157 V C 0.432 176.381 176.094 -0.242 0.000 1.028 157 V CA -0.016 62.129 62.300 -0.257 0.000 0.860 157 V CB 1.736 33.243 31.823 -0.526 0.000 0.990 157 V HN 0.883 nan 8.190 nan 0.000 0.453 158 S N 5.822 121.433 115.700 -0.147 0.000 2.404 158 S HA 0.549 5.204 4.470 0.309 0.000 0.309 158 S C -0.440 174.164 174.600 0.007 0.000 1.076 158 S CA -0.316 57.887 58.200 0.006 0.000 1.095 158 S CB -0.081 63.156 63.200 0.063 0.000 0.972 158 S HN 0.452 nan 8.310 nan 0.000 0.484 159 F N 2.030 122.158 119.950 0.297 0.000 2.438 159 F HA 0.227 4.940 4.527 0.309 0.000 0.356 159 F C 1.498 177.373 175.800 0.124 0.000 1.099 159 F CA -1.001 57.141 58.000 0.237 0.000 1.185 159 F CB 0.449 39.581 39.000 0.219 0.000 1.115 159 F HN 0.723 nan 8.300 nan 0.000 0.526 160 C N 1.850 121.269 119.300 0.199 0.000 3.491 160 C HA 0.483 5.128 4.460 0.309 0.000 0.298 160 C C -0.426 174.631 174.990 0.113 0.000 1.424 160 C CA -0.810 58.254 59.018 0.076 0.000 1.772 160 C CB -1.384 26.291 27.740 -0.109 0.000 2.447 160 C HN 0.736 nan 8.230 nan 0.000 0.670 161 Y N 0.434 120.694 120.300 -0.067 0.000 2.604 161 Y HA 0.638 5.376 4.550 0.312 0.000 0.331 161 Y C -1.395 174.542 175.900 0.061 0.000 1.158 161 Y CA -0.999 57.090 58.100 -0.018 0.000 1.056 161 Y CB 1.455 39.773 38.460 -0.237 0.000 1.330 161 Y HN 0.242 nan 8.280 nan 0.000 0.457 162 M N 5.068 124.387 119.600 -0.467 0.000 2.277 162 M HA 0.317 4.983 4.480 0.309 0.000 0.282 162 M C -2.075 173.972 176.300 -0.422 0.000 1.074 162 M CA -0.707 54.440 55.300 -0.256 0.000 0.954 162 M CB 1.266 33.755 32.600 -0.185 0.000 1.672 162 M HN 0.958 nan 8.290 nan 0.000 0.471 163 H N 3.308 122.299 119.070 -0.131 0.000 2.803 163 H HA 0.276 5.018 4.556 0.310 0.000 0.330 163 H C -0.326 175.011 175.328 0.016 0.000 1.057 163 H CA 1.140 57.201 56.048 0.022 0.000 1.458 163 H CB 0.625 30.479 29.762 0.153 0.000 1.470 163 H HN 0.715 nan 8.280 nan 0.000 0.560 164 H N 3.337 122.066 119.070 -0.569 0.000 2.258 164 H HA 0.183 4.925 4.556 0.309 0.000 0.250 164 H C -0.026 175.190 175.328 -0.188 0.000 0.908 164 H CA 0.060 55.934 56.048 -0.291 0.000 1.096 164 H CB 0.713 30.422 29.762 -0.090 0.000 1.422 164 H HN 0.448 nan 8.280 nan 0.000 0.469 165 M N 1.323 120.889 119.600 -0.058 0.000 2.530 165 M HA 0.309 4.975 4.480 0.309 0.000 0.307 165 M C -0.916 175.471 176.300 0.144 0.000 1.161 165 M CA -0.381 54.947 55.300 0.047 0.000 0.903 165 M CB 2.619 35.295 32.600 0.127 0.000 1.711 165 M HN 0.085 nan 8.290 nan 0.000 0.451 166 E N 1.915 122.230 120.200 0.191 0.000 2.113 166 E HA 0.494 5.029 4.350 0.309 0.000 0.273 166 E C -1.084 175.503 176.600 -0.021 0.000 0.924 166 E CA -0.790 55.728 56.400 0.198 0.000 0.764 166 E CB 1.775 31.623 29.700 0.247 0.000 1.104 166 E HN 0.314 nan 8.360 nan 0.000 0.406 167 L N 5.084 126.223 121.223 -0.140 0.000 2.436 167 L HA 0.134 4.659 4.340 0.309 0.000 0.265 167 L C -1.004 175.792 176.870 -0.122 0.000 1.168 167 L CA -1.574 53.189 54.840 -0.128 0.000 0.815 167 L CB 0.111 42.071 42.059 -0.166 0.000 1.109 167 L HN 0.454 nan 8.230 nan 0.000 0.462 168 P HA -0.100 nan 4.420 nan 0.000 0.226 168 P C 0.743 177.992 177.300 -0.084 0.000 1.153 168 P CA 0.949 64.009 63.100 -0.068 0.000 0.777 168 P CB -0.042 31.634 31.700 -0.042 0.000 0.794 169 T N -4.456 110.038 114.554 -0.099 0.000 3.194 169 T HA 0.334 4.869 4.350 0.309 0.000 0.251 169 T C 1.361 175.971 174.700 -0.150 0.000 1.132 169 T CA 0.325 62.362 62.100 -0.105 0.000 1.028 169 T CB -1.064 67.751 68.868 -0.089 0.000 0.976 169 T HN 0.241 nan 8.240 nan 0.000 0.535 170 G N 0.074 108.759 108.800 -0.192 0.000 2.182 170 G HA2 -0.138 4.008 3.960 0.309 0.000 0.248 170 G HA3 -0.138 4.008 3.960 0.309 0.000 0.248 170 G C -0.125 174.562 174.900 -0.355 0.000 1.042 170 G CA 0.055 45.005 45.100 -0.251 0.000 0.775 170 G HN 0.795 nan 8.290 nan 0.000 0.501 171 V N -0.183 119.480 119.914 -0.418 0.000 3.007 171 V HA 0.795 5.100 4.120 0.309 0.000 0.311 171 V C -0.389 175.386 176.094 -0.531 0.000 1.120 171 V CA -1.094 60.958 62.300 -0.415 0.000 0.980 171 V CB 2.097 33.788 31.823 -0.221 0.000 1.033 171 V HN 0.453 nan 8.190 nan 0.000 0.429 172 H N 2.563 121.592 119.070 -0.068 0.000 2.529 172 H HA 0.857 5.598 4.556 0.308 0.000 0.348 172 H C -0.088 175.272 175.328 0.055 0.000 1.152 172 H CA 0.032 56.117 56.048 0.061 0.000 1.202 172 H CB 1.854 31.743 29.762 0.211 0.000 1.562 172 H HN 0.891 nan 8.280 nan 0.000 0.515 173 A N 1.610 124.537 122.820 0.178 0.000 2.355 173 A HA 0.783 5.289 4.320 0.309 0.000 0.317 173 A C -0.012 177.785 177.584 0.355 0.000 1.094 173 A CA -0.042 52.082 52.037 0.145 0.000 0.764 173 A CB 1.122 19.955 19.000 -0.280 0.000 1.230 173 A HN 0.844 nan 8.150 nan 0.000 0.448 174 G N -0.666 108.352 108.800 0.363 0.000 2.866 174 G HA2 0.664 4.810 3.960 0.309 0.000 0.289 174 G HA3 0.664 4.810 3.960 0.309 0.000 0.289 174 G C -0.631 174.044 174.900 -0.375 0.000 1.396 174 G CA 0.131 45.105 45.100 -0.210 0.000 0.848 174 G HN 0.932 nan 8.290 nan 0.000 0.515 175 T N -1.148 112.969 114.554 -0.729 0.000 2.883 175 T HA 0.574 5.109 4.350 0.309 0.000 0.284 175 T C -0.801 173.747 174.700 -0.254 0.000 1.041 175 T CA -0.261 61.464 62.100 -0.625 0.000 1.007 175 T CB 1.479 69.749 68.868 -0.996 0.000 1.220 175 T HN 0.729 nan 8.240 nan 0.000 0.552 176 D N 0.874 121.087 120.400 -0.312 0.000 2.432 176 D HA 0.231 5.057 4.640 0.309 0.000 0.258 176 D C 1.101 177.238 176.300 -0.272 0.000 1.146 176 D CA -0.755 53.162 54.000 -0.138 0.000 1.015 176 D CB 0.224 40.882 40.800 -0.238 0.000 1.107 176 D HN 0.246 nan 8.370 nan 0.000 0.529 177 L N -0.313 120.699 121.223 -0.351 0.000 2.749 177 L HA 0.021 4.546 4.340 0.309 0.000 0.245 177 L C 1.128 177.648 176.870 -0.584 0.000 1.156 177 L CA 1.205 55.609 54.840 -0.727 0.000 0.890 177 L CB -1.331 39.804 42.059 -1.540 0.000 1.036 177 L HN 0.657 nan 8.230 nan 0.000 0.441 178 E N -0.982 119.041 120.200 -0.295 0.000 2.526 178 E HA 0.164 4.700 4.350 0.309 0.000 0.208 178 E C 1.311 177.823 176.600 -0.147 0.000 0.997 178 E CA 0.468 56.782 56.400 -0.144 0.000 0.961 178 E CB 0.469 30.126 29.700 -0.073 0.000 1.030 178 E HN 0.420 nan 8.360 nan 0.000 0.483 179 G N 2.002 110.670 108.800 -0.221 0.000 2.159 179 G HA2 -0.233 3.913 3.960 0.309 0.000 0.256 179 G HA3 -0.233 3.913 3.960 0.309 0.000 0.256 179 G C -0.064 174.665 174.900 -0.285 0.000 0.977 179 G CA 0.129 45.089 45.100 -0.234 0.000 0.652 179 G HN 0.046 nan 8.290 nan 0.000 0.531 180 K N 0.456 120.687 120.400 -0.281 0.000 2.262 180 K HA 0.451 4.957 4.320 0.309 0.000 0.282 180 K C 0.116 176.520 176.600 -0.327 0.000 1.066 180 K CA -0.767 55.378 56.287 -0.237 0.000 0.901 180 K CB 0.843 33.219 32.500 -0.207 0.000 1.089 180 K HN 0.134 nan 8.250 nan 0.000 0.476 181 F N 1.743 121.546 119.950 -0.244 0.000 2.602 181 F HA -0.070 4.642 4.527 0.308 0.000 0.367 181 F C 0.663 176.376 175.800 -0.145 0.000 1.126 181 F CA 0.295 58.193 58.000 -0.169 0.000 1.321 181 F CB 0.259 39.215 39.000 -0.075 0.000 1.094 181 F HN 0.375 nan 8.300 nan 0.000 0.594 182 Y N 2.737 123.177 120.300 0.233 0.000 2.404 182 Y HA 0.452 5.189 4.550 0.312 0.000 0.344 182 Y C 0.773 176.771 175.900 0.163 0.000 0.995 182 Y CA 0.505 58.711 58.100 0.177 0.000 1.201 182 Y CB 0.504 39.186 38.460 0.370 0.000 1.151 182 Y HN 0.828 nan 8.280 nan 0.000 0.517 183 G N 4.399 113.111 108.800 -0.147 0.000 2.582 183 G HA2 -0.179 3.967 3.960 0.309 0.000 0.222 183 G HA3 -0.179 3.967 3.960 0.309 0.000 0.222 183 G C -2.217 172.521 174.900 -0.270 0.000 1.311 183 G CA -0.555 44.407 45.100 -0.230 0.000 0.915 183 G HN 0.478 nan 8.290 nan 0.000 0.528 184 P HA 0.297 nan 4.420 nan 0.000 0.257 184 P C 0.093 177.045 177.300 -0.581 0.000 1.281 184 P CA -0.032 62.762 63.100 -0.510 0.000 0.826 184 P CB -0.069 31.333 31.700 -0.496 0.000 1.237 185 F N 1.635 121.473 119.950 -0.188 0.000 2.471 185 F HA 0.171 4.883 4.527 0.309 0.000 0.353 185 F C 1.391 176.620 175.800 -0.951 0.000 1.113 185 F CA -0.613 57.128 58.000 -0.433 0.000 1.262 185 F CB 0.271 39.085 39.000 -0.310 0.000 1.146 185 F HN -0.205 nan 8.300 nan 0.000 0.578 186 V N -0.920 118.641 119.914 -0.587 0.000 3.103 186 V HA 0.596 4.902 4.120 0.309 0.000 0.318 186 V C -0.550 175.289 176.094 -0.424 0.000 1.114 186 V CA -1.026 60.942 62.300 -0.553 0.000 1.020 186 V CB 2.072 33.785 31.823 -0.185 0.000 1.085 186 V HN 0.709 nan 8.190 nan 0.000 0.446 187 D N 0.907 121.287 120.400 -0.034 0.000 3.133 187 D HA 0.304 5.129 4.640 0.309 0.000 0.288 187 D C 0.154 176.637 176.300 0.306 0.000 1.346 187 D CA -0.414 53.754 54.000 0.279 0.000 0.934 187 D CB -0.053 41.080 40.800 0.554 0.000 1.042 187 D HN 0.859 nan 8.370 nan 0.000 0.506 188 R N -0.733 119.854 120.500 0.145 0.000 2.799 188 R HA 0.481 5.007 4.340 0.309 0.000 0.270 188 R C -0.983 175.337 176.300 0.033 0.000 1.010 188 R CA -1.032 55.124 56.100 0.094 0.000 0.916 188 R CB 0.874 31.214 30.300 0.068 0.000 1.228 188 R HN 0.068 nan 8.270 nan 0.000 0.469 189 Q N 1.061 120.864 119.800 0.006 0.000 2.368 189 Q HA 0.449 4.975 4.340 0.309 0.000 0.256 189 Q C -0.879 175.118 176.000 -0.006 0.000 0.980 189 Q CA -0.561 55.238 55.803 -0.006 0.000 0.887 189 Q CB 1.800 30.526 28.738 -0.020 0.000 1.221 189 Q HN 0.828 nan 8.270 nan 0.000 0.458 190 T N -1.242 113.311 114.554 -0.002 0.000 2.647 190 T HA 0.752 5.287 4.350 0.309 0.000 0.295 190 T C -0.916 173.787 174.700 0.004 0.000 1.126 190 T CA -0.628 61.471 62.100 -0.002 0.000 1.040 190 T CB 0.987 69.852 68.868 -0.005 0.000 1.472 190 T HN 0.651 nan 8.240 nan 0.000 0.500 191 A N 1.412 124.235 122.820 0.005 0.000 2.316 191 A HA 0.554 5.060 4.320 0.309 0.000 0.311 191 A C 0.667 178.267 177.584 0.026 0.000 1.339 191 A CA -0.564 51.480 52.037 0.012 0.000 0.960 191 A CB -0.431 18.571 19.000 0.005 0.000 1.152 191 A HN 0.831 nan 8.150 nan 0.000 0.547 192 Q N 2.141 121.975 119.800 0.058 0.000 2.118 192 Q HA 0.412 4.937 4.340 0.309 0.000 0.219 192 Q C 0.671 176.786 176.000 0.192 0.000 0.794 192 Q CA 0.399 56.268 55.803 0.110 0.000 1.035 192 Q CB 0.580 29.414 28.738 0.160 0.000 1.177 192 Q HN 0.648 nan 8.270 nan 0.000 0.478 193 A N 0.970 123.858 122.820 0.114 0.000 2.251 193 A HA 0.544 5.049 4.320 0.309 0.000 0.209 193 A C 1.117 178.752 177.584 0.084 0.000 1.187 193 A CA 0.251 52.350 52.037 0.104 0.000 0.823 193 A CB -0.191 18.824 19.000 0.025 0.000 0.846 193 A HN 0.492 nan 8.150 nan 0.000 0.486 194 A N -0.482 122.380 122.820 0.070 0.000 2.567 194 A HA 0.405 4.911 4.320 0.309 0.000 0.240 194 A C 1.660 179.276 177.584 0.053 0.000 1.053 194 A CA 0.689 52.752 52.037 0.042 0.000 0.755 194 A CB -0.769 18.245 19.000 0.024 0.000 0.978 194 A HN 1.980 nan 8.150 nan 0.000 0.507 195 G N 1.787 110.608 108.800 0.035 0.000 2.166 195 G HA2 -0.259 3.886 3.960 0.309 0.000 0.260 195 G HA3 -0.259 3.886 3.960 0.309 0.000 0.260 195 G C 0.792 175.722 174.900 0.050 0.000 0.986 195 G CA 1.080 46.202 45.100 0.036 0.000 0.683 195 G HN 1.418 nan 8.290 nan 0.000 0.527 196 T N 0.060 114.645 114.554 0.052 0.000 3.069 196 T HA 0.250 4.786 4.350 0.309 0.000 0.252 196 T C 1.377 176.068 174.700 -0.016 0.000 1.053 196 T CA 1.128 63.256 62.100 0.048 0.000 0.964 196 T CB -0.063 68.850 68.868 0.075 0.000 1.005 196 T HN 0.569 nan 8.240 nan 0.000 0.532 197 D N 0.552 120.935 120.400 -0.028 0.000 2.501 197 D HA 0.072 4.897 4.640 0.309 0.000 0.224 197 D C 0.557 176.808 176.300 -0.082 0.000 1.202 197 D CA -0.241 53.721 54.000 -0.064 0.000 0.829 197 D CB -0.667 40.098 40.800 -0.058 0.000 1.023 197 D HN 0.334 nan 8.370 nan 0.000 0.499 198 T N -1.118 113.396 114.554 -0.066 0.000 2.870 198 T HA 0.258 4.794 4.350 0.309 0.000 0.300 198 T C 0.472 175.070 174.700 -0.170 0.000 0.989 198 T CA -0.316 61.734 62.100 -0.084 0.000 1.139 198 T CB 0.719 69.567 68.868 -0.033 0.000 0.920 198 T HN -0.047 nan 8.240 nan 0.000 0.537 199 T N 4.557 118.919 114.554 -0.321 0.000 2.834 199 T HA 0.195 4.730 4.350 0.309 0.000 0.298 199 T C 0.539 174.991 174.700 -0.414 0.000 0.966 199 T CA -0.520 61.265 62.100 -0.525 0.000 1.141 199 T CB 0.005 68.216 68.868 -1.096 0.000 0.905 199 T HN 0.721 nan 8.240 nan 0.000 0.535 200 I N 4.597 125.011 120.570 -0.259 0.000 2.460 200 I HA 0.100 4.456 4.170 0.309 0.000 0.297 200 I C 1.403 177.479 176.117 -0.068 0.000 1.139 200 I CA 0.345 61.564 61.300 -0.135 0.000 1.340 200 I CB -0.557 37.376 38.000 -0.111 0.000 1.444 200 I HN 0.645 nan 8.210 nan 0.000 0.557 201 T N 6.338 120.919 114.554 0.044 0.000 2.635 201 T HA -0.248 4.288 4.350 0.309 0.000 0.267 201 T C 1.693 176.451 174.700 0.097 0.000 1.040 201 T CA 2.123 64.353 62.100 0.217 0.000 1.156 201 T CB -0.371 68.686 68.868 0.315 0.000 0.863 201 T HN 0.622 nan 8.240 nan 0.000 0.430 202 L N 2.096 123.294 121.223 -0.042 0.000 2.021 202 L HA -0.162 4.364 4.340 0.309 0.000 0.215 202 L C 1.932 178.806 176.870 0.006 0.000 1.074 202 L CA 1.831 56.624 54.840 -0.078 0.000 0.760 202 L CB -0.937 40.974 42.059 -0.245 0.000 0.889 202 L HN 0.148 nan 8.230 nan 0.000 0.433 203 N N -0.756 117.953 118.700 0.014 0.000 2.142 203 N HA -0.126 4.800 4.740 0.309 0.000 0.186 203 N C 1.919 177.520 175.510 0.151 0.000 1.023 203 N CA 1.636 54.730 53.050 0.073 0.000 0.852 203 N CB -0.587 37.914 38.487 0.024 0.000 0.998 203 N HN 0.290 nan 8.380 nan 0.000 0.424 204 V N 1.776 121.768 119.914 0.130 0.000 2.332 204 V HA -0.183 4.123 4.120 0.309 0.000 0.248 204 V C 2.397 178.621 176.094 0.217 0.000 1.055 204 V CA 1.228 63.654 62.300 0.211 0.000 1.038 204 V CB -0.511 31.468 31.823 0.259 0.000 0.651 204 V HN 0.242 nan 8.190 nan 0.000 0.450 205 L N -0.194 121.099 121.223 0.117 0.000 2.017 205 L HA -0.152 4.373 4.340 0.309 0.000 0.208 205 L C 2.756 179.642 176.870 0.026 0.000 1.073 205 L CA 1.623 56.461 54.840 -0.003 0.000 0.745 205 L CB -0.805 41.239 42.059 -0.024 0.000 0.894 205 L HN 0.365 nan 8.230 nan 0.000 0.432 206 A N -0.667 122.239 122.820 0.144 0.000 1.908 206 A HA -0.293 4.213 4.320 0.309 0.000 0.218 206 A C 1.996 179.705 177.584 0.208 0.000 1.181 206 A CA 1.715 53.878 52.037 0.209 0.000 0.627 206 A CB -1.179 17.900 19.000 0.133 0.000 0.818 206 A HN 0.642 nan 8.150 nan 0.000 0.445 207 W N 0.537 121.856 121.300 0.032 0.000 2.350 207 W HA -0.137 4.693 4.660 0.283 0.000 0.289 207 W C 1.710 178.198 176.519 -0.052 0.000 1.215 207 W CA 1.682 59.026 57.345 -0.001 0.000 1.236 207 W CB -0.248 29.231 29.460 0.033 0.000 1.130 207 W HN 0.268 nan 8.180 nan 0.000 0.541 208 L N -1.025 120.127 121.223 -0.119 0.000 2.109 208 L HA -0.232 4.294 4.340 0.309 0.000 0.207 208 L C 2.223 179.005 176.870 -0.146 0.000 1.086 208 L CA 1.007 55.645 54.840 -0.336 0.000 0.760 208 L CB -0.912 40.938 42.059 -0.347 0.000 0.910 208 L HN -0.047 nan 8.230 nan 0.000 0.437 209 Y N -0.101 120.160 120.300 -0.066 0.000 2.242 209 Y HA -0.148 4.382 4.550 -0.034 0.000 0.291 209 Y C 2.619 178.459 175.900 -0.101 0.000 1.137 209 Y CA 0.809 58.873 58.100 -0.059 0.000 1.181 209 Y CB -0.760 37.670 38.460 -0.051 0.000 0.989 209 Y HN 0.107 nan 8.280 nan 0.000 0.527 210 A N -0.155 122.677 122.820 0.020 0.000 1.972 210 A HA -0.117 4.389 4.320 0.309 0.000 0.219 210 A C 2.447 179.939 177.584 -0.152 0.000 1.169 210 A CA 1.727 53.717 52.037 -0.079 0.000 0.635 210 A CB -1.075 17.849 19.000 -0.127 0.000 0.810 210 A HN 0.385 nan 8.150 nan 0.000 0.446 211 A N -0.518 122.158 122.820 -0.239 0.000 1.873 211 A HA 0.051 4.556 4.320 0.309 0.000 0.215 211 A C 2.212 179.747 177.584 -0.081 0.000 1.186 211 A CA 1.595 53.503 52.037 -0.216 0.000 0.616 211 A CB -0.974 17.852 19.000 -0.290 0.000 0.823 211 A HN 0.356 nan 8.150 nan 0.000 0.442 212 V N 1.314 121.209 119.914 -0.033 0.000 2.231 212 V HA -0.273 4.033 4.120 0.309 0.000 0.248 212 V C 1.987 178.040 176.094 -0.068 0.000 1.054 212 V CA 1.984 64.233 62.300 -0.084 0.000 1.015 212 V CB -1.045 30.764 31.823 -0.023 0.000 0.638 212 V HN 0.745 nan 8.190 nan 0.000 0.444 213 I N -1.263 119.284 120.570 -0.039 0.000 2.848 213 I HA 0.152 4.508 4.170 0.309 0.000 0.274 213 I C 0.664 176.752 176.117 -0.049 0.000 1.049 213 I CA 0.861 62.136 61.300 -0.042 0.000 2.038 213 I CB -0.735 37.244 38.000 -0.036 0.000 1.403 213 I HN 0.264 nan 8.210 nan 0.000 0.847 214 N N 1.523 120.191 118.700 -0.053 0.000 1.903 214 N HA 0.101 5.027 4.740 0.309 0.000 0.220 214 N C 0.979 176.469 175.510 -0.032 0.000 1.427 214 N CA 0.740 53.763 53.050 -0.045 0.000 0.697 214 N CB 1.445 39.897 38.487 -0.059 0.000 1.097 214 N HN 0.648 nan 8.380 nan 0.000 0.564 215 G N 0.751 109.526 108.800 -0.041 0.000 2.259 215 G HA2 -0.201 3.944 3.960 0.309 0.000 0.217 215 G HA3 -0.201 3.944 3.960 0.309 0.000 0.217 215 G C -0.368 174.517 174.900 -0.024 0.000 1.001 215 G CA -0.125 44.960 45.100 -0.025 0.000 0.627 215 G HN 0.264 nan 8.290 nan 0.000 0.501 216 D N 1.213 121.590 120.400 -0.037 0.000 2.371 216 D HA 0.444 5.270 4.640 0.309 0.000 0.256 216 D C 1.581 177.660 176.300 -0.368 0.000 1.193 216 D CA 0.716 54.681 54.000 -0.059 0.000 0.881 216 D CB 0.659 41.482 40.800 0.039 0.000 1.143 216 D HN 0.781 nan 8.370 nan 0.000 0.473 217 R N 2.614 122.826 120.500 -0.481 0.000 2.688 217 R HA 0.007 4.532 4.340 0.309 0.000 0.236 217 R C 1.783 177.678 176.300 -0.674 0.000 0.981 217 R CA -0.376 55.305 56.100 -0.698 0.000 1.139 217 R CB -0.572 29.532 30.300 -0.327 0.000 1.677 217 R HN 0.481 nan 8.270 nan 0.000 0.554 218 W N 2.596 123.731 121.300 -0.275 0.000 2.361 218 W HA -0.163 4.699 4.660 0.337 0.000 0.270 218 W C 0.603 177.077 176.519 -0.076 0.000 1.210 218 W CA 0.667 57.935 57.345 -0.129 0.000 1.174 218 W CB -0.750 28.694 29.460 -0.026 0.000 1.131 218 W HN 0.147 nan 8.180 nan 0.000 0.575 219 F N -0.218 119.315 119.950 -0.695 0.000 2.765 219 F HA 0.463 5.158 4.527 0.279 0.000 0.302 219 F C 0.453 176.065 175.800 -0.314 0.000 1.111 219 F CA -1.321 56.313 58.000 -0.610 0.000 1.359 219 F CB -1.374 36.964 39.000 -1.103 0.000 1.097 219 F HN -0.365 nan 8.300 nan 0.000 0.577 220 L N 1.977 122.911 121.223 -0.481 0.000 2.436 220 L HA 0.257 4.783 4.340 0.309 0.000 0.265 220 L C 0.519 177.322 176.870 -0.111 0.000 1.168 220 L CA -0.081 54.587 54.840 -0.287 0.000 0.815 220 L CB -0.215 41.620 42.059 -0.373 0.000 1.109 220 L HN 0.501 nan 8.230 nan 0.000 0.462 226 T N 1.988 116.582 114.554 0.067 0.000 2.938 226 T HA 0.629 5.165 4.350 0.309 0.000 0.285 226 T C 1.409 176.174 174.700 0.108 0.000 1.028 226 T CA -0.561 61.575 62.100 0.061 0.000 1.005 226 T CB 1.118 70.018 68.868 0.053 0.000 1.157 226 T HN 0.588 nan 8.240 nan 0.000 0.550 227 L N 2.063 123.339 121.223 0.088 0.000 1.921 227 L HA -0.136 4.390 4.340 0.309 0.000 0.219 227 L C 2.467 179.441 176.870 0.174 0.000 1.081 227 L CA 2.102 57.021 54.840 0.133 0.000 0.771 227 L CB -0.708 41.404 42.059 0.088 0.000 0.888 227 L HN 0.823 nan 8.230 nan 0.000 0.433 228 N N -0.404 118.362 118.700 0.111 0.000 2.089 228 N HA -0.319 4.606 4.740 0.309 0.000 0.198 228 N C 1.525 177.089 175.510 0.090 0.000 1.017 228 N CA 1.846 54.949 53.050 0.088 0.000 0.880 228 N CB -0.291 38.231 38.487 0.059 0.000 1.042 228 N HN 0.490 nan 8.380 nan 0.000 0.446 229 D N 0.433 120.891 120.400 0.097 0.000 2.117 229 D HA -0.173 4.652 4.640 0.309 0.000 0.197 229 D C 1.795 178.156 176.300 0.103 0.000 0.987 229 D CA 0.871 54.922 54.000 0.086 0.000 0.829 229 D CB -0.108 40.743 40.800 0.085 0.000 0.961 229 D HN 0.181 nan 8.370 nan 0.000 0.460 230 F N 2.126 122.086 119.950 0.017 0.000 2.102 230 F HA -0.159 4.575 4.527 0.345 0.000 0.298 230 F C 2.058 177.873 175.800 0.025 0.000 1.105 230 F CA 1.382 59.390 58.000 0.012 0.000 1.239 230 F CB -0.566 38.439 39.000 0.009 0.000 0.991 230 F HN -0.069 nan 8.300 nan 0.000 0.474 231 N N 0.992 119.693 118.700 0.002 0.000 2.272 231 N HA -0.188 4.738 4.740 0.309 0.000 0.185 231 N C 2.029 177.470 175.510 -0.114 0.000 1.014 231 N CA 1.458 54.467 53.050 -0.068 0.000 0.870 231 N CB -0.537 37.994 38.487 0.074 0.000 0.975 231 N HN 0.396 nan 8.380 nan 0.000 0.433 232 L N 0.239 121.412 121.223 -0.083 0.000 2.046 232 L HA -0.126 4.400 4.340 0.309 0.000 0.208 232 L C 2.190 179.003 176.870 -0.095 0.000 1.077 232 L CA 0.858 55.662 54.840 -0.061 0.000 0.747 232 L CB -0.494 41.547 42.059 -0.029 0.000 0.896 232 L HN -0.026 nan 8.230 nan 0.000 0.432 233 V N -0.034 119.775 119.914 -0.175 0.000 2.515 233 V HA -0.217 4.088 4.120 0.309 0.000 0.250 233 V C 2.741 178.746 176.094 -0.149 0.000 1.058 233 V CA 1.543 63.759 62.300 -0.140 0.000 1.064 233 V CB -0.760 30.900 31.823 -0.272 0.000 0.675 233 V HN 0.454 nan 8.190 nan 0.000 0.461 234 A N -0.335 122.280 122.820 -0.342 0.000 1.902 234 A HA -0.251 4.254 4.320 0.309 0.000 0.217 234 A C 2.261 179.852 177.584 0.011 0.000 1.181 234 A CA 2.241 54.172 52.037 -0.177 0.000 0.623 234 A CB -0.463 18.447 19.000 -0.150 0.000 0.818 234 A HN 0.477 nan 8.150 nan 0.000 0.443 235 M N -0.944 118.641 119.600 -0.025 0.000 2.067 235 M HA -0.184 4.482 4.480 0.309 0.000 0.260 235 M C 2.346 178.627 176.300 -0.032 0.000 1.069 235 M CA 2.214 57.509 55.300 -0.008 0.000 1.117 235 M CB -0.358 32.228 32.600 -0.022 0.000 1.334 235 M HN 0.493 nan 8.290 nan 0.000 0.407 236 K N 0.018 120.367 120.400 -0.085 0.000 2.063 236 K HA -0.186 4.319 4.320 0.309 0.000 0.208 236 K C 0.987 177.374 176.600 -0.355 0.000 1.048 236 K CA 1.619 57.760 56.287 -0.243 0.000 0.928 236 K CB -0.066 32.219 32.500 -0.359 0.000 0.713 236 K HN 0.323 nan 8.250 nan 0.000 0.442 237 Y N 0.678 120.979 120.300 0.001 0.000 2.495 237 Y HA 0.133 4.871 4.550 0.314 0.000 0.293 237 Y C 0.194 176.210 175.900 0.193 0.000 1.186 237 Y CA -0.192 57.956 58.100 0.080 0.000 1.266 237 Y CB 0.010 38.493 38.460 0.038 0.000 1.101 237 Y HN 0.211 nan 8.280 nan 0.000 0.517 238 N N 0.147 118.960 118.700 0.189 0.000 2.738 238 N HA -0.278 4.647 4.740 0.309 0.000 0.249 238 N C -1.341 174.264 175.510 0.158 0.000 1.047 238 N CA 0.478 53.607 53.050 0.132 0.000 0.707 238 N CB -1.625 36.897 38.487 0.059 0.000 0.937 238 N HN 0.347 nan 8.380 nan 0.000 0.545 239 Y N 0.279 120.600 120.300 0.036 0.000 2.488 239 Y HA 0.436 5.163 4.550 0.295 0.000 0.325 239 Y C 1.077 176.997 175.900 0.033 0.000 1.204 239 Y CA -0.818 57.302 58.100 0.033 0.000 1.229 239 Y CB 0.881 39.361 38.460 0.034 0.000 1.274 239 Y HN 0.093 nan 8.280 nan 0.000 0.493 240 E N 3.106 123.403 120.200 0.161 0.000 2.316 240 E HA 0.202 4.738 4.350 0.309 0.000 0.275 240 E C -2.486 174.227 176.600 0.189 0.000 1.029 240 E CA -1.962 54.516 56.400 0.129 0.000 0.871 240 E CB 0.622 30.364 29.700 0.071 0.000 1.022 240 E HN 0.236 nan 8.360 nan 0.000 0.418 241 P HA -0.074 nan 4.420 nan 0.000 0.262 241 P C -0.837 176.630 177.300 0.278 0.000 1.199 241 P CA -0.033 63.180 63.100 0.189 0.000 0.763 241 P CB 0.262 32.044 31.700 0.136 0.000 0.790 242 L N 5.306 126.729 121.223 0.333 0.000 2.410 242 L HA 0.314 4.840 4.340 0.309 0.000 0.273 242 L C 0.532 177.562 176.870 0.266 0.000 1.152 242 L CA 0.751 55.825 54.840 0.388 0.000 0.855 242 L CB 0.118 42.382 42.059 0.341 0.000 1.129 242 L HN 0.429 nan 8.230 nan 0.000 0.463 243 T N 0.942 115.612 114.554 0.193 0.000 2.938 243 T HA 0.311 4.847 4.350 0.309 0.000 0.285 243 T C 0.563 175.237 174.700 -0.044 0.000 1.028 243 T CA -0.368 61.697 62.100 -0.059 0.000 1.005 243 T CB 1.321 69.985 68.868 -0.340 0.000 1.157 243 T HN 0.585 nan 8.240 nan 0.000 0.550 244 Q N 0.128 119.900 119.800 -0.047 0.000 2.119 244 Q HA -0.098 4.428 4.340 0.309 0.000 0.201 244 Q C 1.658 177.644 176.000 -0.025 0.000 0.972 244 Q CA 1.885 57.678 55.803 -0.016 0.000 0.847 244 Q CB -0.717 28.014 28.738 -0.011 0.000 0.903 244 Q HN 0.757 nan 8.270 nan 0.000 0.433 245 D N -0.924 119.420 120.400 -0.093 0.000 2.178 245 D HA -0.166 4.659 4.640 0.309 0.000 0.201 245 D C 1.479 177.792 176.300 0.022 0.000 0.980 245 D CA 1.027 54.988 54.000 -0.066 0.000 0.842 245 D CB 0.001 40.726 40.800 -0.124 0.000 0.948 245 D HN 0.456 nan 8.370 nan 0.000 0.472 246 H N 0.049 119.149 119.070 0.050 0.000 2.428 246 H HA -0.011 4.731 4.556 0.309 0.000 0.296 246 H C 2.420 177.767 175.328 0.032 0.000 1.062 246 H CA 0.323 56.400 56.048 0.049 0.000 1.350 246 H CB -0.317 29.483 29.762 0.062 0.000 1.403 246 H HN 0.037 nan 8.280 nan 0.000 0.533 247 V N 1.205 121.202 119.914 0.137 0.000 2.358 247 V HA -0.184 4.122 4.120 0.309 0.000 0.246 247 V C 1.987 178.113 176.094 0.053 0.000 1.047 247 V CA 1.722 64.068 62.300 0.077 0.000 1.035 247 V CB -0.314 31.535 31.823 0.043 0.000 0.658 247 V HN 0.272 nan 8.190 nan 0.000 0.452 248 D N 0.584 121.012 120.400 0.046 0.000 2.106 248 D HA -0.182 4.643 4.640 0.309 0.000 0.191 248 D C 2.060 178.378 176.300 0.029 0.000 0.997 248 D CA 1.657 55.676 54.000 0.032 0.000 0.834 248 D CB -0.352 40.468 40.800 0.032 0.000 0.956 248 D HN 0.398 nan 8.370 nan 0.000 0.448 249 I N 0.455 121.055 120.570 0.050 0.000 2.208 249 I HA -0.240 4.116 4.170 0.309 0.000 0.245 249 I C 1.988 178.080 176.117 -0.043 0.000 1.097 249 I CA 0.814 62.125 61.300 0.018 0.000 1.363 249 I CB -0.264 37.756 38.000 0.033 0.000 1.051 249 I HN -0.007 nan 8.210 nan 0.000 0.413 250 L N 0.750 121.965 121.223 -0.014 0.000 2.650 250 L HA 0.041 4.567 4.340 0.309 0.000 0.235 250 L C 2.371 179.186 176.870 -0.091 0.000 1.149 250 L CA 0.178 54.999 54.840 -0.032 0.000 0.887 250 L CB -0.923 41.199 42.059 0.104 0.000 1.021 250 L HN 0.266 nan 8.230 nan 0.000 0.441 251 G N 1.622 110.385 108.800 -0.063 0.000 2.511 251 G HA2 -0.199 3.947 3.960 0.309 0.000 0.216 251 G HA3 -0.199 3.947 3.960 0.309 0.000 0.216 251 G C -0.602 174.226 174.900 -0.121 0.000 1.218 251 G CA 0.656 45.712 45.100 -0.073 0.000 0.788 251 G HN 0.298 nan 8.290 nan 0.000 0.560 252 P HA -0.082 nan 4.420 nan 0.000 0.216 252 P C 2.027 179.211 177.300 -0.193 0.000 1.150 252 P CA 0.808 63.838 63.100 -0.118 0.000 0.843 252 P CB -0.111 31.539 31.700 -0.084 0.000 0.787 253 L N -1.498 119.557 121.223 -0.279 0.000 2.141 253 L HA -0.117 4.409 4.340 0.309 0.000 0.209 253 L C 2.543 178.977 176.870 -0.727 0.000 1.094 253 L CA 1.399 55.955 54.840 -0.474 0.000 0.763 253 L CB -0.834 40.903 42.059 -0.537 0.000 0.908 253 L HN 0.046 nan 8.230 nan 0.000 0.437 254 S N -0.488 114.848 115.700 -0.606 0.000 2.383 254 S HA -0.122 4.534 4.470 0.309 0.000 0.227 254 S C 2.069 176.527 174.600 -0.237 0.000 1.026 254 S CA 1.023 58.959 58.200 -0.440 0.000 0.981 254 S CB -0.014 63.085 63.200 -0.168 0.000 0.818 254 S HN 0.428 nan 8.310 nan 0.000 0.472 255 A N 1.398 124.104 122.820 -0.191 0.000 1.837 255 A HA -0.236 4.269 4.320 0.309 0.000 0.216 255 A C 2.118 179.631 177.584 -0.117 0.000 1.210 255 A CA 2.104 54.069 52.037 -0.121 0.000 0.632 255 A CB -1.506 17.434 19.000 -0.100 0.000 0.843 255 A HN 0.690 nan 8.150 nan 0.000 0.448 256 Q N -0.889 118.833 119.800 -0.130 0.000 1.967 256 Q HA -0.263 4.262 4.340 0.309 0.000 0.210 256 Q C 2.237 178.179 176.000 -0.097 0.000 1.005 256 Q CA 3.678 59.418 55.803 -0.104 0.000 0.862 256 Q CB -0.614 28.060 28.738 -0.106 0.000 0.939 256 Q HN 0.809 nan 8.270 nan 0.000 0.417 257 T N -3.097 111.382 114.554 -0.126 0.000 2.721 257 T HA -0.156 4.380 4.350 0.309 0.000 0.268 257 T C 1.544 176.221 174.700 -0.038 0.000 1.038 257 T CA 1.880 63.941 62.100 -0.066 0.000 1.145 257 T CB -0.881 67.977 68.868 -0.017 0.000 0.858 257 T HN 0.796 nan 8.240 nan 0.000 0.459 258 G N 0.739 109.507 108.800 -0.053 0.000 2.175 258 G HA2 -0.171 3.974 3.960 0.309 0.000 0.244 258 G HA3 -0.171 3.974 3.960 0.309 0.000 0.244 258 G C -0.102 174.798 174.900 0.001 0.000 0.982 258 G CA -0.005 45.077 45.100 -0.031 0.000 0.641 258 G HN 0.659 nan 8.290 nan 0.000 0.527 259 I N 1.978 122.581 120.570 0.055 0.000 2.336 259 I HA 0.685 5.040 4.170 0.309 0.000 0.292 259 I C 0.912 177.121 176.117 0.154 0.000 0.991 259 I CA -0.485 60.875 61.300 0.100 0.000 1.227 259 I CB 1.447 39.527 38.000 0.133 0.000 1.366 259 I HN 0.400 nan 8.210 nan 0.000 0.466 260 A N 5.482 128.348 122.820 0.076 0.000 2.425 260 A HA 0.338 4.844 4.320 0.309 0.000 0.242 260 A C 1.444 179.086 177.584 0.097 0.000 1.077 260 A CA -0.363 51.716 52.037 0.069 0.000 0.781 260 A CB 0.259 19.271 19.000 0.019 0.000 1.020 260 A HN 0.645 nan 8.150 nan 0.000 0.494 261 V N 2.088 122.064 119.914 0.104 0.000 2.231 261 V HA -0.285 4.021 4.120 0.309 0.000 0.248 261 V C 2.391 178.439 176.094 -0.076 0.000 1.054 261 V CA 2.424 64.761 62.300 0.063 0.000 1.015 261 V CB -1.123 30.727 31.823 0.045 0.000 0.638 261 V HN 0.817 nan 8.190 nan 0.000 0.444 262 L N 0.029 121.205 121.223 -0.078 0.000 2.261 262 L HA -0.203 4.322 4.340 0.309 0.000 0.216 262 L C 1.864 178.664 176.870 -0.117 0.000 1.114 262 L CA 1.870 56.635 54.840 -0.125 0.000 0.777 262 L CB -0.872 41.148 42.059 -0.066 0.000 0.910 262 L HN 0.355 nan 8.230 nan 0.000 0.440 263 D N -2.054 118.301 120.400 -0.075 0.000 2.323 263 D HA -0.044 4.782 4.640 0.309 0.000 0.209 263 D C 2.150 178.391 176.300 -0.098 0.000 0.973 263 D CA 0.448 54.409 54.000 -0.065 0.000 0.874 263 D CB 0.153 40.932 40.800 -0.035 0.000 0.930 263 D HN 0.147 nan 8.370 nan 0.000 0.521 264 M N -0.450 119.058 119.600 -0.153 0.000 2.357 264 M HA -0.037 4.629 4.480 0.309 0.000 0.266 264 M C 1.839 178.000 176.300 -0.232 0.000 1.095 264 M CA 0.506 55.668 55.300 -0.230 0.000 1.156 264 M CB -0.353 31.990 32.600 -0.428 0.000 1.365 264 M HN 0.177 nan 8.290 nan 0.000 0.447 265 C N 0.329 119.431 119.300 -0.331 0.000 2.429 265 C HA -0.070 4.576 4.460 0.309 0.000 0.277 265 C C 2.930 177.823 174.990 -0.162 0.000 1.262 265 C CA 1.053 59.741 59.018 -0.551 0.000 1.733 265 C CB -1.336 25.714 27.740 -1.149 0.000 2.010 265 C HN 0.624 nan 8.230 nan 0.000 0.483 266 A N 0.560 123.321 122.820 -0.099 0.000 1.972 266 A HA 0.088 4.593 4.320 0.309 0.000 0.219 266 A C 2.339 179.927 177.584 0.007 0.000 1.169 266 A CA 1.995 54.034 52.037 0.004 0.000 0.635 266 A CB -0.737 18.257 19.000 -0.010 0.000 0.810 266 A HN 0.569 nan 8.150 nan 0.000 0.446 267 A N -0.395 122.411 122.820 -0.024 0.000 1.873 267 A HA -0.001 4.504 4.320 0.309 0.000 0.215 267 A C 2.205 179.779 177.584 -0.017 0.000 1.186 267 A CA 1.375 53.416 52.037 0.007 0.000 0.616 267 A CB -0.601 18.430 19.000 0.051 0.000 0.823 267 A HN 0.491 nan 8.150 nan 0.000 0.442 268 L N -0.384 120.812 121.223 -0.046 0.000 1.994 268 L HA -0.212 4.313 4.340 0.309 0.000 0.208 268 L C 2.656 179.496 176.870 -0.051 0.000 1.071 268 L CA 2.280 57.084 54.840 -0.059 0.000 0.745 268 L CB -0.382 41.672 42.059 -0.008 0.000 0.892 268 L HN 0.544 nan 8.230 nan 0.000 0.431 269 K N -0.435 120.012 120.400 0.078 0.000 2.127 269 K HA -0.252 4.254 4.320 0.309 0.000 0.208 269 K C 1.840 178.391 176.600 -0.082 0.000 1.047 269 K CA 1.688 57.978 56.287 0.006 0.000 0.927 269 K CB 0.071 32.651 32.500 0.134 0.000 0.716 269 K HN 0.318 nan 8.250 nan 0.000 0.450 270 E N 0.844 121.023 120.200 -0.035 0.000 2.046 270 E HA -0.134 4.401 4.350 0.309 0.000 0.190 270 E C 2.154 178.723 176.600 -0.052 0.000 0.982 270 E CA 0.924 57.309 56.400 -0.026 0.000 0.800 270 E CB -0.305 29.406 29.700 0.018 0.000 0.756 270 E HN 0.362 nan 8.360 nan 0.000 0.449 271 L N 0.577 121.764 121.223 -0.060 0.000 2.127 271 L HA -0.185 4.341 4.340 0.309 0.000 0.211 271 L C 2.523 179.309 176.870 -0.141 0.000 1.089 271 L CA 0.791 55.596 54.840 -0.058 0.000 0.757 271 L CB -0.410 41.598 42.059 -0.084 0.000 0.899 271 L HN 0.094 nan 8.230 nan 0.000 0.434 272 L N -1.088 119.962 121.223 -0.289 0.000 2.044 272 L HA -0.180 4.346 4.340 0.309 0.000 0.205 272 L C 2.628 179.122 176.870 -0.626 0.000 1.075 272 L CA 1.243 55.731 54.840 -0.587 0.000 0.747 272 L CB -0.408 41.104 42.059 -0.911 0.000 0.903 272 L HN 0.297 nan 8.230 nan 0.000 0.435 273 Q N -0.151 119.416 119.800 -0.388 0.000 2.245 273 Q HA 0.001 4.527 4.340 0.309 0.000 0.201 273 Q C -0.102 175.880 176.000 -0.031 0.000 0.955 273 Q CA 0.638 56.363 55.803 -0.130 0.000 0.870 273 Q CB 0.175 28.893 28.738 -0.033 0.000 0.945 273 Q HN 0.470 nan 8.270 nan 0.000 0.461 274 N N 0.919 119.595 118.700 -0.040 0.000 2.664 274 N HA 0.219 5.144 4.740 0.309 0.000 0.257 274 N C -0.546 174.979 175.510 0.025 0.000 1.108 274 N CA -0.059 52.999 53.050 0.013 0.000 0.822 274 N CB 1.533 40.040 38.487 0.033 0.000 1.199 274 N HN 0.069 nan 8.380 nan 0.000 0.529 275 G N 0.931 109.747 108.800 0.026 0.000 2.699 275 G HA2 0.237 4.382 3.960 0.309 0.000 0.246 275 G HA3 0.237 4.382 3.960 0.309 0.000 0.246 275 G C 0.583 175.535 174.900 0.088 0.000 1.219 275 G CA -0.259 44.870 45.100 0.048 0.000 0.866 275 G HN 0.363 nan 8.290 nan 0.000 0.572 281 I N 3.509 124.295 120.570 0.361 0.000 2.468 281 I HA 0.401 4.757 4.170 0.309 0.000 0.285 281 I C 0.418 176.546 176.117 0.017 0.000 1.039 281 I CA -0.854 60.536 61.300 0.149 0.000 1.074 281 I CB 1.783 39.678 38.000 -0.174 0.000 1.228 281 I HN 0.747 nan 8.210 nan 0.000 0.436 282 L N 6.262 127.467 121.223 -0.030 0.000 3.865 282 L HA -0.324 4.201 4.340 0.309 0.000 0.408 282 L C 1.231 178.175 176.870 0.123 0.000 1.209 282 L CA 0.812 55.634 54.840 -0.030 0.000 0.940 282 L CB -1.165 40.770 42.059 -0.206 0.000 1.971 282 L HN 1.155 nan 8.230 nan 0.000 0.899 283 G N -1.359 107.524 108.800 0.138 0.000 2.458 283 G HA2 -0.390 3.756 3.960 0.309 0.000 0.237 283 G HA3 -0.390 3.756 3.960 0.309 0.000 0.237 283 G C 0.325 175.330 174.900 0.176 0.000 1.113 283 G CA 0.584 45.767 45.100 0.138 0.000 0.655 283 G HN 0.731 nan 8.290 nan 0.000 0.513 284 S N 1.086 116.947 115.700 0.267 0.000 2.564 284 S HA 0.490 5.146 4.470 0.309 0.000 0.278 284 S C 1.652 176.414 174.600 0.270 0.000 1.333 284 S CA 1.066 59.430 58.200 0.272 0.000 1.048 284 S CB 1.018 64.435 63.200 0.361 0.000 0.900 284 S HN 1.185 nan 8.310 nan 0.000 0.505 285 T N 2.616 117.276 114.554 0.176 0.000 3.122 285 T HA 0.363 4.898 4.350 0.309 0.000 0.250 285 T C 0.392 175.177 174.700 0.142 0.000 1.067 285 T CA -0.195 62.000 62.100 0.158 0.000 0.966 285 T CB -0.285 68.641 68.868 0.098 0.000 1.002 285 T HN 0.410 nan 8.240 nan 0.000 0.542 286 I N 1.083 121.727 120.570 0.123 0.000 2.892 286 I HA 0.419 4.775 4.170 0.309 0.000 0.306 286 I C -0.271 175.823 176.117 -0.039 0.000 1.078 286 I CA -1.881 59.444 61.300 0.041 0.000 1.032 286 I CB 2.168 40.150 38.000 -0.031 0.000 1.229 286 I HN 0.107 nan 8.210 nan 0.000 0.435 287 L N 4.499 125.686 121.223 -0.060 0.000 2.385 287 L HA 0.157 4.683 4.340 0.309 0.000 0.285 287 L C 0.585 177.133 176.870 -0.536 0.000 1.125 287 L CA -0.345 54.402 54.840 -0.155 0.000 0.890 287 L CB -0.378 41.736 42.059 0.092 0.000 1.251 287 L HN 0.411 nan 8.230 nan 0.000 0.445 288 E N 3.245 122.613 120.200 -1.388 0.000 2.384 288 E HA -0.015 4.521 4.350 0.309 0.000 0.266 288 E C 0.006 176.251 176.600 -0.591 0.000 1.012 288 E CA 0.135 55.902 56.400 -1.056 0.000 0.901 288 E CB 1.164 29.988 29.700 -1.460 0.000 0.967 288 E HN 0.545 nan 8.360 nan 0.000 0.435 289 D N 0.744 120.930 120.400 -0.357 0.000 2.540 289 D HA -0.074 4.751 4.640 0.309 0.000 0.229 289 D C 0.736 176.893 176.300 -0.238 0.000 1.250 289 D CA -0.033 53.839 54.000 -0.215 0.000 0.817 289 D CB -0.191 40.478 40.800 -0.218 0.000 1.060 289 D HN 0.608 nan 8.370 nan 0.000 0.508 290 E N 0.163 120.117 120.200 -0.410 0.000 2.489 290 E HA 0.080 4.615 4.350 0.309 0.000 0.193 290 E C -0.640 175.549 176.600 -0.684 0.000 1.057 290 E CA -0.351 55.704 56.400 -0.575 0.000 0.866 290 E CB -0.182 29.077 29.700 -0.736 0.000 0.916 290 E HN 0.074 nan 8.360 nan 0.000 0.500 291 F N 2.005 121.930 119.950 -0.042 0.000 2.402 291 F HA 0.252 4.958 4.527 0.298 0.000 0.355 291 F C 0.651 176.488 175.800 0.062 0.000 1.123 291 F CA -1.096 56.929 58.000 0.043 0.000 1.021 291 F CB 1.653 40.714 39.000 0.102 0.000 1.160 291 F HN -0.138 nan 8.300 nan 0.000 0.451 292 T N 0.239 114.929 114.554 0.226 0.000 2.828 292 T HA 0.215 4.751 4.350 0.309 0.000 0.290 292 T C -1.962 172.785 174.700 0.078 0.000 1.019 292 T CA -1.704 60.503 62.100 0.179 0.000 1.031 292 T CB 1.385 70.467 68.868 0.355 0.000 1.001 292 T HN 0.269 nan 8.240 nan 0.000 0.531 293 P HA -0.045 nan 4.420 nan 0.000 0.217 293 P C 0.997 178.088 177.300 -0.348 0.000 1.148 293 P CA 1.104 64.000 63.100 -0.340 0.000 0.828 293 P CB -0.197 31.143 31.700 -0.600 0.000 0.783 294 F N -0.100 119.894 119.950 0.073 0.000 2.186 294 F HA -0.130 4.611 4.527 0.356 0.000 0.299 294 F C 2.005 177.853 175.800 0.079 0.000 1.090 294 F CA 1.140 59.176 58.000 0.059 0.000 1.307 294 F CB -1.475 37.550 39.000 0.042 0.000 1.019 294 F HN -0.068 nan 8.300 nan 0.000 0.489 295 D N 0.440 121.003 120.400 0.272 0.000 2.178 295 D HA -0.118 4.708 4.640 0.309 0.000 0.201 295 D C 2.450 178.844 176.300 0.157 0.000 0.980 295 D CA 1.274 55.416 54.000 0.237 0.000 0.842 295 D CB -0.578 40.416 40.800 0.324 0.000 0.948 295 D HN 0.199 nan 8.370 nan 0.000 0.472 296 V N 0.984 120.967 119.914 0.116 0.000 2.591 296 V HA -0.125 4.181 4.120 0.309 0.000 0.249 296 V C 2.305 178.417 176.094 0.031 0.000 1.053 296 V CA 0.660 62.994 62.300 0.056 0.000 1.068 296 V CB -0.305 31.547 31.823 0.048 0.000 0.689 296 V HN 0.027 nan 8.190 nan 0.000 0.462 297 V N 2.182 122.115 119.914 0.032 0.000 3.519 297 V HA -0.136 4.169 4.120 0.309 0.000 0.272 297 V C 2.155 178.276 176.094 0.046 0.000 1.238 297 V CA 1.325 63.639 62.300 0.023 0.000 1.194 297 V CB -1.671 30.174 31.823 0.036 0.000 0.923 297 V HN 0.739 nan 8.190 nan 0.000 0.517 298 R N -0.407 120.126 120.500 0.055 0.000 2.325 298 R HA 0.112 4.637 4.340 0.309 0.000 0.214 298 R C 0.514 176.833 176.300 0.031 0.000 0.961 298 R CA 0.207 56.343 56.100 0.060 0.000 1.086 298 R CB 0.091 30.434 30.300 0.072 0.000 1.037 298 R HN 0.422 nan 8.270 nan 0.000 0.493 299 Q N 0.000 119.809 119.800 0.014 0.000 2.315 299 Q HA 0.000 4.526 4.340 0.309 0.000 0.214 299 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 299 Q CB 0.000 28.729 28.738 -0.014 0.000 1.108 299 Q HN 0.000 nan 8.270 nan 0.000 0.481