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 3pgy_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAMSYITKQD KVIAEAIERE FQRQNSNIEL IASENFVSEA VMEAQGSVLT DATA SEQUENCE NKYAEGYPGR RYYGGCEFVD VTESIAIDRA KALFGAEHVN VQPHSGPQAN DATA SEQUENCE MAVYLVALEM GDTVLGMNXX XXXXXXXXXP VNFSGKFYNF VEYGVDKDTE DATA SEQUENCE RINYDEVRKL ALEHKPKLIV AGASAYSRTI DFKKFKEIAD EVNAKLMVDM DATA SEQUENCE AHIAGLVAAG LHPNPVEYAD FVTTTTHKTL RGPRGGMILC KEEYKKDIDK DATA SEQUENCE TIFPGIQGGP LEHVIAAKAV AFGEALENNF KTYQQQVVKN AKVLAEALIN DATA SEQUENCE EGFRIVSGGT DNHLVAVDVK GSIGLTGKEA EETLDSVGIT CNKNTIPFDQ DATA SEQUENCE EKPFVTSGIR LGTPAATTRG FDEKAFEEVA KIISLALKNS KDEEKLQQAK DATA SEQUENCE ERVAKLTAEY PLY 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.435 175.510 -0.125 0.000 1.280 -1 N CA 0.000 52.941 53.050 -0.182 0.000 0.885 -1 N CB 0.000 38.322 38.487 -0.275 0.000 1.341 0 A N 2.585 125.360 122.820 -0.074 0.000 2.561 0 A HA 0.154 4.477 4.320 0.004 0.000 0.251 0 A C 1.092 178.664 177.584 -0.020 0.000 1.062 0 A CA 0.716 52.736 52.037 -0.029 0.000 0.761 0 A CB 0.106 19.110 19.000 0.008 0.000 0.986 0 A HN 0.630 nan 8.150 nan 0.000 0.510 1 M N 2.624 122.214 119.600 -0.018 0.000 2.215 1 M HA 0.004 4.487 4.480 0.004 0.000 0.391 1 M C 1.725 178.019 176.300 -0.010 0.000 0.914 1 M CA 0.888 56.177 55.300 -0.018 0.000 1.035 1 M CB -0.208 32.357 32.600 -0.059 0.000 1.944 1 M HN 0.963 nan 8.290 nan 0.000 0.656 2 S N -0.396 115.291 115.700 -0.022 0.000 2.406 2 S HA -0.068 4.404 4.470 0.004 0.000 0.228 2 S C 1.675 176.183 174.600 -0.154 0.000 1.020 2 S CA 0.928 59.062 58.200 -0.111 0.000 0.965 2 S CB -0.459 62.634 63.200 -0.179 0.000 0.798 2 S HN 0.451 nan 8.310 nan 0.000 0.488 3 Y N 1.499 121.780 120.300 -0.033 0.000 2.243 3 Y HA 0.251 4.803 4.550 0.004 0.000 0.293 3 Y C 2.351 178.235 175.900 -0.026 0.000 1.124 3 Y CA 0.848 58.931 58.100 -0.028 0.000 1.159 3 Y CB -0.283 38.159 38.460 -0.030 0.000 1.008 3 Y HN 0.221 nan 8.280 nan 0.000 0.527 4 I N -0.705 119.935 120.570 0.118 0.000 2.286 4 I HA -0.299 3.874 4.170 0.004 0.000 0.248 4 I C 2.031 178.163 176.117 0.024 0.000 1.115 4 I CA 1.547 62.880 61.300 0.056 0.000 1.392 4 I CB -0.533 37.486 38.000 0.031 0.000 1.065 4 I HN 0.252 nan 8.210 nan 0.000 0.418 5 T N 0.394 114.950 114.554 0.004 0.000 2.708 5 T HA -0.249 4.103 4.350 0.004 0.000 0.266 5 T C 1.949 176.639 174.700 -0.018 0.000 1.037 5 T CA 1.369 63.461 62.100 -0.013 0.000 1.146 5 T CB -0.209 68.641 68.868 -0.030 0.000 0.865 5 T HN 0.287 nan 8.240 nan 0.000 0.435 6 K N 0.656 121.037 120.400 -0.032 0.000 2.147 6 K HA -0.197 4.125 4.320 0.004 0.000 0.205 6 K C 2.444 179.041 176.600 -0.006 0.000 1.049 6 K CA 1.598 57.865 56.287 -0.033 0.000 0.936 6 K CB 0.003 32.464 32.500 -0.064 0.000 0.722 6 K HN 0.476 nan 8.250 nan 0.000 0.446 7 Q N -0.694 119.114 119.800 0.013 0.000 2.394 7 Q HA -0.001 4.342 4.340 0.004 0.000 0.218 7 Q C -0.341 175.667 176.000 0.014 0.000 0.907 7 Q CA 0.723 56.539 55.803 0.022 0.000 0.919 7 Q CB 0.765 29.530 28.738 0.044 0.000 1.051 7 Q HN -0.037 nan 8.270 nan 0.000 0.538 8 D N 0.155 120.562 120.400 0.012 0.000 2.472 8 D HA 0.092 4.734 4.640 0.004 0.000 0.248 8 D C -0.166 176.138 176.300 0.007 0.000 1.271 8 D CA -0.130 53.875 54.000 0.009 0.000 0.888 8 D CB 0.769 41.575 40.800 0.011 0.000 1.337 8 D HN 0.394 nan 8.370 nan 0.000 0.526 9 K N 0.168 120.571 120.400 0.004 0.000 2.148 9 K HA -0.044 4.278 4.320 0.004 0.000 0.204 9 K C 1.330 177.934 176.600 0.007 0.000 1.050 9 K CA 0.757 57.046 56.287 0.003 0.000 0.942 9 K CB -0.026 32.474 32.500 0.001 0.000 0.724 9 K HN 0.093 nan 8.250 nan 0.000 0.446 10 V N 1.761 121.680 119.914 0.007 0.000 2.427 10 V HA -0.200 3.922 4.120 0.004 0.000 0.248 10 V C 2.371 178.471 176.094 0.011 0.000 1.051 10 V CA 1.223 63.528 62.300 0.009 0.000 1.048 10 V CB -0.409 31.419 31.823 0.007 0.000 0.666 10 V HN 0.332 nan 8.190 nan 0.000 0.456 11 I N 0.554 121.130 120.570 0.010 0.000 2.286 11 I HA -0.119 4.053 4.170 0.004 0.000 0.245 11 I C 2.696 178.822 176.117 0.014 0.000 1.104 11 I CA 1.727 63.034 61.300 0.012 0.000 1.397 11 I CB -1.534 36.472 38.000 0.009 0.000 1.072 11 I HN 0.296 nan 8.210 nan 0.000 0.417 12 A N 0.578 123.405 122.820 0.012 0.000 1.902 12 A HA -0.252 4.070 4.320 0.004 0.000 0.217 12 A C 2.361 179.955 177.584 0.017 0.000 1.181 12 A CA 1.879 53.922 52.037 0.010 0.000 0.623 12 A CB -0.705 18.298 19.000 0.005 0.000 0.818 12 A HN 0.524 nan 8.150 nan 0.000 0.443 13 E N 0.004 120.215 120.200 0.018 0.000 2.058 13 E HA -0.168 4.184 4.350 0.004 0.000 0.194 13 E C 2.094 178.715 176.600 0.035 0.000 0.997 13 E CA 1.249 57.664 56.400 0.025 0.000 0.801 13 E CB -0.293 29.419 29.700 0.020 0.000 0.746 13 E HN 0.518 nan 8.360 nan 0.000 0.450 14 A N 0.966 123.805 122.820 0.031 0.000 1.930 14 A HA -0.118 4.204 4.320 0.004 0.000 0.217 14 A C 2.173 179.787 177.584 0.050 0.000 1.175 14 A CA 1.183 53.242 52.037 0.036 0.000 0.627 14 A CB -0.523 18.493 19.000 0.027 0.000 0.815 14 A HN 0.352 nan 8.150 nan 0.000 0.443 15 I N -0.644 119.954 120.570 0.046 0.000 2.202 15 I HA -0.225 3.947 4.170 0.004 0.000 0.242 15 I C 2.558 178.731 176.117 0.094 0.000 1.091 15 I CA 1.762 63.097 61.300 0.057 0.000 1.368 15 I CB -0.290 37.728 38.000 0.030 0.000 1.058 15 I HN 0.405 nan 8.210 nan 0.000 0.410 16 E N 1.586 121.835 120.200 0.081 0.000 2.110 16 E HA -0.220 4.132 4.350 0.004 0.000 0.193 16 E C 2.220 178.927 176.600 0.177 0.000 0.988 16 E CA 1.569 58.045 56.400 0.127 0.000 0.804 16 E CB -0.100 29.648 29.700 0.080 0.000 0.745 16 E HN 0.267 nan 8.360 nan 0.000 0.458 17 R N -0.170 120.397 120.500 0.113 0.000 2.092 17 R HA -0.120 4.222 4.340 0.004 0.000 0.231 17 R C 2.279 178.636 176.300 0.094 0.000 1.119 17 R CA 1.414 57.568 56.100 0.091 0.000 0.970 17 R CB -0.244 30.091 30.300 0.059 0.000 0.864 17 R HN 0.190 nan 8.270 nan 0.000 0.440 18 E N 0.715 120.982 120.200 0.112 0.000 2.072 18 E HA -0.201 4.151 4.350 0.004 0.000 0.191 18 E C 1.558 178.254 176.600 0.160 0.000 0.985 18 E CA 1.163 57.632 56.400 0.115 0.000 0.801 18 E CB -0.333 29.433 29.700 0.110 0.000 0.750 18 E HN 0.245 nan 8.360 nan 0.000 0.452 19 F N 1.160 121.147 119.950 0.061 0.000 2.095 19 F HA -0.225 4.304 4.527 0.005 0.000 0.298 19 F C 2.065 177.909 175.800 0.074 0.000 1.104 19 F CA 1.835 59.879 58.000 0.075 0.000 1.232 19 F CB -0.401 38.624 39.000 0.043 0.000 0.987 19 F HN 0.050 nan 8.300 nan 0.000 0.475 20 Q N 0.512 120.248 119.800 -0.106 0.000 2.084 20 Q HA -0.219 4.123 4.340 0.004 0.000 0.202 20 Q C 2.478 178.385 176.000 -0.155 0.000 0.978 20 Q CA 1.721 57.408 55.803 -0.194 0.000 0.844 20 Q CB -0.736 27.998 28.738 -0.006 0.000 0.898 20 Q HN 0.507 nan 8.270 nan 0.000 0.426 21 R N 0.648 121.113 120.500 -0.058 0.000 2.081 21 R HA -0.145 4.198 4.340 0.004 0.000 0.235 21 R C 2.115 178.403 176.300 -0.019 0.000 1.131 21 R CA 1.435 57.522 56.100 -0.021 0.000 0.960 21 R CB 0.031 30.343 30.300 0.021 0.000 0.856 21 R HN 0.342 nan 8.270 nan 0.000 0.436 22 Q N -0.210 119.585 119.800 -0.008 0.000 2.135 22 Q HA -0.195 4.148 4.340 0.004 0.000 0.204 22 Q C 1.773 177.735 176.000 -0.062 0.000 0.981 22 Q CA 1.837 57.687 55.803 0.078 0.000 0.856 22 Q CB -0.149 28.726 28.738 0.229 0.000 0.902 22 Q HN 0.348 nan 8.270 nan 0.000 0.425 23 N N -0.178 118.362 118.700 -0.266 0.000 2.250 23 N HA -0.116 4.626 4.740 0.004 0.000 0.181 23 N C 1.653 177.086 175.510 -0.129 0.000 1.017 23 N CA 1.463 54.341 53.050 -0.286 0.000 0.866 23 N CB 0.053 38.249 38.487 -0.486 0.000 0.985 23 N HN 0.163 nan 8.380 nan 0.000 0.429 24 S N -1.374 114.267 115.700 -0.099 0.000 2.496 24 S HA 0.127 4.600 4.470 0.004 0.000 0.224 24 S C 0.524 175.123 174.600 -0.002 0.000 0.996 24 S CA -0.215 57.961 58.200 -0.040 0.000 0.927 24 S CB -0.248 62.930 63.200 -0.036 0.000 0.774 24 S HN 0.199 nan 8.310 nan 0.000 0.524 25 N N 0.795 119.499 118.700 0.007 0.000 2.472 25 N HA 0.462 5.204 4.740 0.004 0.000 0.289 25 N C -1.189 174.347 175.510 0.043 0.000 1.156 25 N CA -0.521 52.547 53.050 0.030 0.000 0.940 25 N CB 1.406 39.912 38.487 0.032 0.000 1.200 25 N HN 0.195 nan 8.380 nan 0.000 0.511 26 I N 1.391 121.986 120.570 0.040 0.000 2.307 26 I HA 0.141 4.313 4.170 0.004 0.000 0.289 26 I C 0.109 176.228 176.117 0.002 0.000 1.021 26 I CA -0.239 61.067 61.300 0.009 0.000 1.224 26 I CB 0.744 38.767 38.000 0.039 0.000 1.376 26 I HN 0.229 nan 8.210 nan 0.000 0.470 27 E N 7.087 127.291 120.200 0.007 0.000 2.130 27 E HA 0.300 4.652 4.350 0.004 0.000 0.284 27 E C -0.116 176.474 176.600 -0.016 0.000 1.018 27 E CA -0.251 56.152 56.400 0.005 0.000 0.817 27 E CB 1.419 31.122 29.700 0.006 0.000 1.078 27 E HN 0.581 nan 8.360 nan 0.000 0.396 28 L N 4.684 125.910 121.223 0.005 0.000 3.141 28 L HA 0.337 4.679 4.340 0.004 0.000 0.267 28 L C 0.053 176.931 176.870 0.013 0.000 1.281 28 L CA -0.223 54.632 54.840 0.025 0.000 1.037 28 L CB 0.164 42.255 42.059 0.054 0.000 1.407 28 L HN 0.475 nan 8.230 nan 0.000 0.566 29 I N 1.038 121.609 120.570 0.002 0.000 2.505 29 I HA 0.070 4.242 4.170 0.004 0.000 0.287 29 I C 1.717 177.852 176.117 0.030 0.000 1.104 29 I CA 0.021 61.328 61.300 0.011 0.000 1.387 29 I CB 0.977 38.981 38.000 0.007 0.000 1.404 29 I HN 0.380 nan 8.210 nan 0.000 0.528 30 A N 5.590 128.429 122.820 0.032 0.000 2.629 30 A HA -0.355 3.968 4.320 0.004 0.000 0.270 30 A C 1.872 179.537 177.584 0.134 0.000 1.973 30 A CA 2.768 54.831 52.037 0.044 0.000 1.049 30 A CB -1.221 17.812 19.000 0.056 0.000 0.463 30 A HN 0.692 nan 8.150 nan 0.000 0.398 31 S N 0.171 116.002 115.700 0.217 0.000 2.540 31 S HA 0.173 4.645 4.470 0.004 0.000 0.218 31 S C 0.351 175.025 174.600 0.124 0.000 0.977 31 S CA -0.008 58.358 58.200 0.276 0.000 0.918 31 S CB -0.043 63.412 63.200 0.425 0.000 0.806 31 S HN 0.583 nan 8.310 nan 0.000 0.496 32 E N 2.697 122.945 120.200 0.079 0.000 2.428 32 E HA 0.251 4.603 4.350 0.004 0.000 0.257 32 E C 0.192 176.744 176.600 -0.080 0.000 1.197 32 E CA 0.299 56.709 56.400 0.016 0.000 0.974 32 E CB 0.279 29.970 29.700 -0.015 0.000 0.976 32 E HN 0.137 nan 8.360 nan 0.000 0.463 33 N N -0.678 117.916 118.700 -0.176 0.000 3.179 33 N HA 0.326 5.069 4.740 0.004 0.000 0.250 33 N C -1.770 173.495 175.510 -0.409 0.000 1.507 33 N CA -0.546 52.365 53.050 -0.232 0.000 0.883 33 N CB 0.696 39.190 38.487 0.013 0.000 1.435 33 N HN 0.136 nan 8.380 nan 0.000 0.532 34 F N 1.116 121.103 119.950 0.061 0.000 2.427 34 F HA 0.371 4.900 4.527 0.003 0.000 0.348 34 F C 0.689 176.553 175.800 0.107 0.000 1.125 34 F CA -0.793 57.254 58.000 0.079 0.000 0.989 34 F CB 1.192 40.148 39.000 -0.073 0.000 1.165 34 F HN 0.131 nan 8.300 nan 0.000 0.442 35 V N 0.514 120.641 119.914 0.355 0.000 2.904 35 V HA 0.657 4.779 4.120 0.004 0.000 0.305 35 V C 0.410 176.693 176.094 0.316 0.000 1.067 35 V CA -0.908 61.540 62.300 0.246 0.000 1.044 35 V CB 1.152 33.073 31.823 0.164 0.000 1.050 35 V HN 0.811 nan 8.190 nan 0.000 0.475 36 S N 1.429 117.251 115.700 0.204 0.000 2.589 36 S HA 0.169 4.641 4.470 0.004 0.000 0.265 36 S C 0.828 175.531 174.600 0.172 0.000 1.342 36 S CA 0.057 58.380 58.200 0.204 0.000 1.005 36 S CB 0.642 63.907 63.200 0.109 0.000 0.909 36 S HN 0.833 nan 8.310 nan 0.000 0.555 37 E N 1.311 121.601 120.200 0.149 0.000 2.153 37 E HA -0.149 4.203 4.350 0.004 0.000 0.194 37 E C 2.303 178.911 176.600 0.014 0.000 0.988 37 E CA 1.429 57.849 56.400 0.033 0.000 0.811 37 E CB -0.710 29.003 29.700 0.023 0.000 0.746 37 E HN 0.830 nan 8.360 nan 0.000 0.466 38 A N 1.008 123.845 122.820 0.029 0.000 1.930 38 A HA -0.096 4.226 4.320 0.004 0.000 0.217 38 A C 2.585 180.168 177.584 -0.002 0.000 1.175 38 A CA 0.976 53.018 52.037 0.009 0.000 0.627 38 A CB -0.514 18.493 19.000 0.011 0.000 0.815 38 A HN 0.111 nan 8.150 nan 0.000 0.443 39 V N 0.035 119.955 119.914 0.009 0.000 2.295 39 V HA -0.319 3.804 4.120 0.004 0.000 0.246 39 V C 2.652 178.739 176.094 -0.011 0.000 1.049 39 V CA 2.316 64.612 62.300 -0.007 0.000 1.024 39 V CB -0.640 31.191 31.823 0.013 0.000 0.648 39 V HN 0.585 nan 8.190 nan 0.000 0.447 40 M N -0.883 118.715 119.600 -0.004 0.000 2.175 40 M HA -0.173 4.310 4.480 0.004 0.000 0.264 40 M C 2.177 178.462 176.300 -0.025 0.000 1.063 40 M CA 1.695 56.983 55.300 -0.020 0.000 1.119 40 M CB -0.545 32.027 32.600 -0.047 0.000 1.377 40 M HN 0.369 nan 8.290 nan 0.000 0.415 41 E N 0.675 120.859 120.200 -0.027 0.000 2.085 41 E HA -0.198 4.155 4.350 0.004 0.000 0.194 41 E C 2.102 178.692 176.600 -0.016 0.000 0.994 41 E CA 1.403 57.788 56.400 -0.025 0.000 0.801 41 E CB -0.177 29.509 29.700 -0.024 0.000 0.743 41 E HN 0.521 nan 8.360 nan 0.000 0.453 42 A N 1.175 123.986 122.820 -0.015 0.000 1.898 42 A HA -0.223 4.099 4.320 0.004 0.000 0.216 42 A C 2.044 179.640 177.584 0.019 0.000 1.181 42 A CA 1.221 53.254 52.037 -0.008 0.000 0.620 42 A CB -0.345 18.637 19.000 -0.030 0.000 0.819 42 A HN 0.172 nan 8.150 nan 0.000 0.442 43 Q N -0.950 118.858 119.800 0.013 0.000 2.224 43 Q HA -0.088 4.255 4.340 0.004 0.000 0.203 43 Q C 1.683 177.745 176.000 0.104 0.000 0.970 43 Q CA 1.032 56.869 55.803 0.057 0.000 0.865 43 Q CB -0.260 28.487 28.738 0.014 0.000 0.922 43 Q HN 0.655 nan 8.270 nan 0.000 0.445 44 G N 1.012 109.830 108.800 0.031 0.000 3.383 44 G HA2 0.049 4.011 3.960 0.004 0.000 0.251 44 G HA3 0.049 4.011 3.960 0.004 0.000 0.251 44 G C 0.275 175.158 174.900 -0.029 0.000 1.203 44 G CA 0.022 45.120 45.100 -0.003 0.000 0.852 44 G HN 0.248 nan 8.290 nan 0.000 0.531 45 S N -0.960 114.732 115.700 -0.014 0.000 2.730 45 S HA 0.331 4.804 4.470 0.004 0.000 0.284 45 S C 1.524 176.082 174.600 -0.070 0.000 1.153 45 S CA 0.029 58.208 58.200 -0.035 0.000 0.995 45 S CB 1.467 64.661 63.200 -0.010 0.000 1.058 45 S HN 0.531 nan 8.310 nan 0.000 0.552 46 V N -0.891 118.982 119.914 -0.068 0.000 3.241 46 V HA 0.020 4.143 4.120 0.004 0.000 0.269 46 V C 1.623 177.675 176.094 -0.070 0.000 1.151 46 V CA 0.933 63.185 62.300 -0.080 0.000 1.158 46 V CB -1.419 30.366 31.823 -0.064 0.000 0.764 46 V HN 0.676 nan 8.190 nan 0.000 0.508 47 L N 0.978 122.178 121.223 -0.038 0.000 2.353 47 L HA -0.082 4.261 4.340 0.004 0.000 0.220 47 L C 2.730 179.563 176.870 -0.063 0.000 1.133 47 L CA 2.243 57.084 54.840 0.002 0.000 0.798 47 L CB -1.411 40.692 42.059 0.074 0.000 0.922 47 L HN 0.532 nan 8.230 nan 0.000 0.445 48 T N -0.769 113.597 114.554 -0.313 0.000 2.849 48 T HA -0.159 4.193 4.350 0.004 0.000 0.270 48 T C 1.717 176.276 174.700 -0.236 0.000 1.066 48 T CA 1.399 63.133 62.100 -0.610 0.000 1.130 48 T CB -0.226 68.142 68.868 -0.833 0.000 0.864 48 T HN 0.380 nan 8.240 nan 0.000 0.481 49 N N 0.761 119.382 118.700 -0.132 0.000 2.494 49 N HA 0.024 4.766 4.740 0.004 0.000 0.182 49 N C 0.596 176.107 175.510 0.001 0.000 1.076 49 N CA 0.472 53.487 53.050 -0.058 0.000 0.908 49 N CB -0.062 38.399 38.487 -0.044 0.000 0.967 49 N HN 0.321 nan 8.380 nan 0.000 0.449 50 K N 0.735 121.142 120.400 0.011 0.000 2.227 50 K HA 0.083 4.406 4.320 0.004 0.000 0.280 50 K C -1.262 175.373 176.600 0.059 0.000 1.041 50 K CA -0.487 55.832 56.287 0.054 0.000 0.905 50 K CB 0.023 32.552 32.500 0.048 0.000 1.068 50 K HN -0.021 nan 8.250 nan 0.000 0.470 51 Y N 3.125 123.397 120.300 -0.047 0.000 2.383 51 Y HA 0.449 5.001 4.550 0.004 0.000 0.344 51 Y C -0.195 175.622 175.900 -0.139 0.000 0.986 51 Y CA -0.112 57.916 58.100 -0.120 0.000 1.175 51 Y CB 0.907 39.279 38.460 -0.146 0.000 1.152 51 Y HN 0.667 nan 8.280 nan 0.000 0.511 52 A N 5.517 128.065 122.820 -0.454 0.000 2.806 52 A HA 0.242 4.565 4.320 0.004 0.000 0.266 52 A C -0.211 177.004 177.584 -0.614 0.000 0.926 52 A CA -0.550 51.273 52.037 -0.355 0.000 1.068 52 A CB -0.310 18.560 19.000 -0.218 0.000 1.189 52 A HN 0.830 nan 8.150 nan 0.000 0.481 53 E N 0.311 119.932 120.200 -0.966 0.000 2.502 53 E HA 0.332 4.684 4.350 0.004 0.000 0.261 53 E C 0.972 176.898 176.600 -1.124 0.000 0.974 53 E CA 1.496 57.124 56.400 -1.287 0.000 0.936 53 E CB 0.465 29.391 29.700 -1.290 0.000 0.926 53 E HN 1.028 nan 8.360 nan 0.000 0.459 54 G N 1.610 109.469 108.800 -1.569 0.000 2.500 54 G HA2 -0.201 3.761 3.960 0.004 0.000 0.209 54 G HA3 -0.201 3.761 3.960 0.004 0.000 0.209 54 G C -1.582 172.842 174.900 -0.793 0.000 1.283 54 G CA -0.776 43.812 45.100 -0.853 0.000 0.960 54 G HN 0.411 nan 8.290 nan 0.000 0.528 55 Y N -0.067 120.195 120.300 -0.062 0.000 2.570 55 Y HA 0.616 5.168 4.550 0.004 0.000 0.345 55 Y C -1.996 173.906 175.900 0.005 0.000 1.014 55 Y CA -1.924 56.163 58.100 -0.020 0.000 1.063 55 Y CB 2.031 40.516 38.460 0.043 0.000 1.272 55 Y HN 0.423 nan 8.280 nan 0.000 0.477 56 P HA 0.070 nan 4.420 nan 0.000 0.262 56 P C 0.642 177.998 177.300 0.094 0.000 1.182 56 P CA 1.996 65.150 63.100 0.090 0.000 0.761 56 P CB 0.329 32.076 31.700 0.079 0.000 0.795 57 G N 3.274 112.111 108.800 0.063 0.000 2.205 57 G HA2 -0.310 3.652 3.960 0.004 0.000 0.261 57 G HA3 -0.310 3.652 3.960 0.004 0.000 0.261 57 G C 0.373 175.324 174.900 0.086 0.000 0.980 57 G CA -0.138 44.998 45.100 0.059 0.000 0.632 57 G HN 0.594 nan 8.290 nan 0.000 0.533 58 R N 0.094 120.671 120.500 0.127 0.000 2.638 58 R HA 0.288 4.631 4.340 0.004 0.000 0.269 58 R C 0.174 176.615 176.300 0.235 0.000 1.393 58 R CA -0.767 55.438 56.100 0.176 0.000 1.531 58 R CB 0.697 31.122 30.300 0.208 0.000 1.327 58 R HN 0.115 nan 8.270 nan 0.000 0.709 59 R N 0.107 120.720 120.500 0.189 0.000 2.532 59 R HA 0.224 4.566 4.340 0.004 0.000 0.272 59 R C 0.368 176.912 176.300 0.407 0.000 1.032 59 R CA -0.481 55.746 56.100 0.212 0.000 1.089 59 R CB 0.628 30.989 30.300 0.103 0.000 1.098 59 R HN 0.197 nan 8.270 nan 0.000 0.526 60 Y N -0.269 120.102 120.300 0.119 0.000 2.490 60 Y HA 0.099 4.652 4.550 0.004 0.000 0.285 60 Y C 0.206 176.381 175.900 0.457 0.000 1.117 60 Y CA 0.290 58.552 58.100 0.270 0.000 1.262 60 Y CB 0.077 38.720 38.460 0.305 0.000 1.043 60 Y HN 0.356 nan 8.280 nan 0.000 0.553 61 Y N -0.734 119.709 120.300 0.238 0.000 2.509 61 Y HA 0.613 5.165 4.550 0.004 0.000 0.341 61 Y C 0.872 176.830 175.900 0.096 0.000 1.038 61 Y CA -1.884 56.320 58.100 0.172 0.000 1.089 61 Y CB 0.969 39.593 38.460 0.272 0.000 1.241 61 Y HN -0.123 nan 8.280 nan 0.000 0.468 62 G N -0.205 108.678 108.800 0.138 0.000 2.616 62 G HA2 0.426 4.389 3.960 0.004 0.000 0.268 62 G HA3 0.426 4.389 3.960 0.004 0.000 0.268 62 G C 0.677 175.628 174.900 0.086 0.000 1.213 62 G CA -0.128 45.015 45.100 0.072 0.000 0.926 62 G HN 1.370 nan 8.290 nan 0.000 0.523 63 G N -2.471 106.351 108.800 0.036 0.000 2.143 63 G HA2 -0.276 3.687 3.960 0.004 0.000 0.249 63 G HA3 -0.276 3.687 3.960 0.004 0.000 0.249 63 G C 0.846 175.759 174.900 0.022 0.000 0.981 63 G CA 0.514 45.635 45.100 0.035 0.000 0.665 63 G HN 0.936 nan 8.290 nan 0.000 0.528 64 C N 0.326 119.622 119.300 -0.008 0.000 2.693 64 C HA 0.355 4.818 4.460 0.004 0.000 0.286 64 C C 2.237 177.159 174.990 -0.114 0.000 1.277 64 C CA 0.635 59.639 59.018 -0.022 0.000 1.705 64 C CB -0.573 27.167 27.740 -0.001 0.000 1.879 64 C HN 0.766 nan 8.230 nan 0.000 0.607 65 E N 1.010 121.045 120.200 -0.275 0.000 2.086 65 E HA -0.241 4.111 4.350 0.004 0.000 0.200 65 E C 1.199 177.493 176.600 -0.509 0.000 1.012 65 E CA 1.893 57.983 56.400 -0.516 0.000 0.812 65 E CB -0.061 29.087 29.700 -0.920 0.000 0.743 65 E HN 0.652 nan 8.360 nan 0.000 0.453 66 F N -0.061 119.897 119.950 0.014 0.000 2.387 66 F HA -0.006 4.523 4.527 0.004 0.000 0.294 66 F C 2.320 178.123 175.800 0.005 0.000 1.093 66 F CA 0.780 58.785 58.000 0.009 0.000 1.420 66 F CB -0.625 38.379 39.000 0.006 0.000 1.086 66 F HN 0.017 nan 8.300 nan 0.000 0.531 67 V N -2.147 117.848 119.914 0.135 0.000 2.759 67 V HA -0.168 3.955 4.120 0.004 0.000 0.256 67 V C 1.648 177.762 176.094 0.033 0.000 1.080 67 V CA 1.854 64.195 62.300 0.069 0.000 1.101 67 V CB -0.697 31.148 31.823 0.037 0.000 0.698 67 V HN 0.090 nan 8.190 nan 0.000 0.477 68 D N 0.955 121.361 120.400 0.009 0.000 2.144 68 D HA -0.094 4.548 4.640 0.004 0.000 0.199 68 D C 2.236 178.553 176.300 0.028 0.000 0.984 68 D CA 1.579 55.582 54.000 0.006 0.000 0.834 68 D CB -0.261 40.527 40.800 -0.020 0.000 0.955 68 D HN 0.452 nan 8.370 nan 0.000 0.465 69 V N 1.131 121.073 119.914 0.047 0.000 2.270 69 V HA -0.237 3.886 4.120 0.004 0.000 0.245 69 V C 2.717 178.847 176.094 0.060 0.000 1.043 69 V CA 2.255 64.596 62.300 0.069 0.000 1.014 69 V CB -1.061 30.838 31.823 0.127 0.000 0.645 69 V HN 0.375 nan 8.190 nan 0.000 0.447 70 T N -1.482 113.109 114.554 0.062 0.000 2.777 70 T HA -0.251 4.101 4.350 0.004 0.000 0.266 70 T C 1.771 176.484 174.700 0.022 0.000 1.040 70 T CA 1.732 63.854 62.100 0.036 0.000 1.141 70 T CB -0.360 68.525 68.868 0.029 0.000 0.868 70 T HN 0.594 nan 8.240 nan 0.000 0.444 71 E N 1.044 121.258 120.200 0.023 0.000 2.072 71 E HA -0.119 4.234 4.350 0.004 0.000 0.191 71 E C 2.354 178.981 176.600 0.045 0.000 0.985 71 E CA 1.177 57.591 56.400 0.024 0.000 0.801 71 E CB -0.223 29.486 29.700 0.016 0.000 0.750 71 E HN 0.527 nan 8.360 nan 0.000 0.452 72 S N 0.606 116.333 115.700 0.046 0.000 2.370 72 S HA -0.140 4.332 4.470 0.004 0.000 0.226 72 S C 1.931 176.562 174.600 0.052 0.000 1.033 72 S CA 1.114 59.343 58.200 0.049 0.000 1.011 72 S CB -0.206 63.020 63.200 0.043 0.000 0.852 72 S HN 0.318 nan 8.310 nan 0.000 0.457 73 I N 1.515 122.115 120.570 0.050 0.000 2.315 73 I HA -0.188 3.984 4.170 0.004 0.000 0.248 73 I C 2.685 178.856 176.117 0.089 0.000 1.117 73 I CA 0.980 62.313 61.300 0.055 0.000 1.404 73 I CB -0.526 37.499 38.000 0.042 0.000 1.071 73 I HN 0.265 nan 8.210 nan 0.000 0.419 74 A N 1.250 124.123 122.820 0.088 0.000 1.902 74 A HA -0.186 4.136 4.320 0.004 0.000 0.217 74 A C 2.288 180.031 177.584 0.265 0.000 1.181 74 A CA 1.513 53.651 52.037 0.168 0.000 0.623 74 A CB -0.782 18.250 19.000 0.055 0.000 0.818 74 A HN 0.351 nan 8.150 nan 0.000 0.443 75 I N -0.076 120.578 120.570 0.140 0.000 2.127 75 I HA -0.265 3.907 4.170 0.004 0.000 0.241 75 I C 1.994 178.144 176.117 0.056 0.000 1.075 75 I CA 1.646 62.995 61.300 0.082 0.000 1.334 75 I CB -0.471 37.548 38.000 0.032 0.000 1.040 75 I HN 0.259 nan 8.210 nan 0.000 0.405 76 D N 0.665 121.098 120.400 0.055 0.000 2.104 76 D HA -0.164 4.478 4.640 0.004 0.000 0.194 76 D C 2.355 178.668 176.300 0.021 0.000 0.994 76 D CA 1.291 55.310 54.000 0.031 0.000 0.830 76 D CB -0.274 40.545 40.800 0.032 0.000 0.959 76 D HN 0.288 nan 8.370 nan 0.000 0.452 77 R N 0.556 121.095 120.500 0.064 0.000 2.092 77 R HA 0.012 4.354 4.340 0.004 0.000 0.231 77 R C 2.298 178.543 176.300 -0.092 0.000 1.119 77 R CA 1.128 57.253 56.100 0.042 0.000 0.970 77 R CB -0.233 30.169 30.300 0.170 0.000 0.864 77 R HN 0.099 nan 8.270 nan 0.000 0.440 78 A N 1.590 124.349 122.820 -0.101 0.000 1.902 78 A HA -0.189 4.134 4.320 0.004 0.000 0.217 78 A C 1.882 179.418 177.584 -0.080 0.000 1.181 78 A CA 1.361 53.243 52.037 -0.258 0.000 0.623 78 A CB -0.248 18.637 19.000 -0.192 0.000 0.818 78 A HN 0.198 nan 8.150 nan 0.000 0.443 79 K N -0.285 120.088 120.400 -0.045 0.000 2.063 79 K HA -0.097 4.225 4.320 0.004 0.000 0.208 79 K C 2.271 178.831 176.600 -0.067 0.000 1.048 79 K CA 1.180 57.449 56.287 -0.029 0.000 0.928 79 K CB -0.334 32.155 32.500 -0.018 0.000 0.713 79 K HN 0.450 nan 8.250 nan 0.000 0.442 80 A N 1.149 123.911 122.820 -0.097 0.000 1.933 80 A HA -0.114 4.208 4.320 0.004 0.000 0.218 80 A C 2.079 179.540 177.584 -0.205 0.000 1.175 80 A CA 1.233 53.200 52.037 -0.116 0.000 0.628 80 A CB -0.467 18.477 19.000 -0.094 0.000 0.814 80 A HN 0.154 nan 8.150 nan 0.000 0.444 81 L N -2.742 118.261 121.223 -0.366 0.000 2.131 81 L HA 0.000 4.342 4.340 0.004 0.000 0.206 81 L C 1.785 178.210 176.870 -0.743 0.000 1.087 81 L CA 1.011 55.439 54.840 -0.687 0.000 0.767 81 L CB -0.160 41.169 42.059 -1.217 0.000 0.917 81 L HN 0.418 nan 8.230 nan 0.000 0.441 82 F N -1.344 118.532 119.950 -0.124 0.000 2.746 82 F HA 0.355 4.884 4.527 0.004 0.000 0.313 82 F C 1.645 177.399 175.800 -0.076 0.000 1.095 82 F CA 0.224 58.165 58.000 -0.100 0.000 1.224 82 F CB 0.037 38.956 39.000 -0.135 0.000 1.060 82 F HN 0.030 nan 8.300 nan 0.000 0.584 83 G N 1.218 110.052 108.800 0.057 0.000 2.160 83 G HA2 -0.131 3.831 3.960 0.004 0.000 0.251 83 G HA3 -0.131 3.831 3.960 0.004 0.000 0.251 83 G C 0.383 175.296 174.900 0.022 0.000 1.008 83 G CA 0.019 45.130 45.100 0.020 0.000 0.724 83 G HN 0.650 nan 8.290 nan 0.000 0.514 84 A N -0.490 122.353 122.820 0.038 0.000 2.407 84 A HA 0.661 4.984 4.320 0.004 0.000 0.248 84 A C 1.189 178.780 177.584 0.011 0.000 1.082 84 A CA 0.866 52.912 52.037 0.015 0.000 0.785 84 A CB 0.363 19.365 19.000 0.003 0.000 1.020 84 A HN 0.486 nan 8.150 nan 0.000 0.489 85 E N -0.300 119.911 120.200 0.017 0.000 2.046 85 E HA -0.095 4.257 4.350 0.004 0.000 0.190 85 E C 0.081 176.734 176.600 0.089 0.000 0.982 85 E CA 1.343 57.763 56.400 0.033 0.000 0.800 85 E CB 0.007 29.717 29.700 0.017 0.000 0.756 85 E HN 0.795 nan 8.360 nan 0.000 0.449 86 H N -0.716 118.345 119.070 -0.015 0.000 2.717 86 H HA 0.407 4.966 4.556 0.004 0.000 0.366 86 H C -1.562 173.764 175.328 -0.004 0.000 1.132 86 H CA -0.804 55.236 56.048 -0.013 0.000 1.180 86 H CB 1.361 31.114 29.762 -0.015 0.000 1.678 86 H HN -0.223 nan 8.280 nan 0.000 0.537 87 V N 4.847 124.357 119.914 -0.672 0.000 2.656 87 V HA 0.313 4.436 4.120 0.004 0.000 0.307 87 V C -0.494 175.266 176.094 -0.557 0.000 1.051 87 V CA -1.017 61.022 62.300 -0.436 0.000 0.893 87 V CB 1.708 33.420 31.823 -0.185 0.000 0.999 87 V HN 0.829 nan 8.190 nan 0.000 0.426 88 N N 2.856 121.404 118.700 -0.254 0.000 2.442 88 N HA 0.309 5.052 4.740 0.004 0.000 0.274 88 N C 0.095 175.606 175.510 0.001 0.000 1.002 88 N CA -0.325 52.679 53.050 -0.076 0.000 0.910 88 N CB 2.225 40.731 38.487 0.031 0.000 1.244 88 N HN 0.559 nan 8.380 nan 0.000 0.492 89 V N 1.361 121.302 119.914 0.045 0.000 3.542 89 V HA 0.211 4.333 4.120 0.004 0.000 0.296 89 V C 1.256 177.364 176.094 0.023 0.000 1.364 89 V CA 0.351 62.689 62.300 0.064 0.000 1.118 89 V CB -0.109 31.776 31.823 0.103 0.000 0.972 89 V HN 0.544 nan 8.190 nan 0.000 0.430 90 Q N 0.671 120.480 119.800 0.015 0.000 2.389 90 Q HA 0.154 4.496 4.340 0.004 0.000 0.204 90 Q C -1.541 174.362 176.000 -0.161 0.000 0.944 90 Q CA -0.341 55.419 55.803 -0.071 0.000 0.908 90 Q CB -0.880 27.806 28.738 -0.086 0.000 1.002 90 Q HN 0.554 nan 8.270 nan 0.000 0.493 91 P HA -0.103 nan 4.420 nan 0.000 0.261 91 P C -0.081 177.149 177.300 -0.116 0.000 1.183 91 P CA 0.606 63.610 63.100 -0.160 0.000 0.761 91 P CB 0.405 32.054 31.700 -0.085 0.000 0.785 92 H N 0.441 119.484 119.070 -0.045 0.000 2.491 92 H HA 0.009 4.567 4.556 0.004 0.000 0.290 92 H C 1.041 176.347 175.328 -0.038 0.000 1.050 92 H CA 1.093 57.109 56.048 -0.053 0.000 1.309 92 H CB 0.083 29.812 29.762 -0.054 0.000 1.392 92 H HN 0.480 nan 8.280 nan 0.000 0.554 93 S N -2.415 113.332 115.700 0.079 0.000 2.643 93 S HA 0.450 4.923 4.470 0.004 0.000 0.270 93 S C 1.353 175.965 174.600 0.021 0.000 1.166 93 S CA -0.382 57.855 58.200 0.061 0.000 0.815 93 S CB 1.353 64.587 63.200 0.056 0.000 1.139 93 S HN 0.101 nan 8.310 nan 0.000 0.472 94 G N 0.790 109.609 108.800 0.032 0.000 2.446 94 G HA2 -0.016 3.947 3.960 0.004 0.000 0.217 94 G HA3 -0.016 3.947 3.960 0.004 0.000 0.217 94 G C -1.111 173.758 174.900 -0.051 0.000 1.168 94 G CA 1.171 46.254 45.100 -0.028 0.000 0.771 94 G HN 0.620 nan 8.290 nan 0.000 0.551 95 P HA -0.036 nan 4.420 nan 0.000 0.220 95 P C 1.739 179.001 177.300 -0.063 0.000 1.148 95 P CA 1.003 64.088 63.100 -0.024 0.000 0.803 95 P CB 0.097 31.804 31.700 0.011 0.000 0.782 96 Q N -0.511 119.253 119.800 -0.059 0.000 2.079 96 Q HA -0.070 4.272 4.340 0.004 0.000 0.200 96 Q C 2.245 178.164 176.000 -0.134 0.000 0.974 96 Q CA 1.870 57.617 55.803 -0.093 0.000 0.840 96 Q CB -1.440 27.254 28.738 -0.074 0.000 0.898 96 Q HN 0.128 nan 8.270 nan 0.000 0.430 97 A N 0.881 123.624 122.820 -0.129 0.000 1.865 97 A HA -0.263 4.060 4.320 0.004 0.000 0.217 97 A C 1.850 179.274 177.584 -0.267 0.000 1.191 97 A CA 1.903 53.843 52.037 -0.162 0.000 0.623 97 A CB -0.768 18.152 19.000 -0.132 0.000 0.826 97 A HN 0.359 nan 8.150 nan 0.000 0.444 98 N N -0.574 117.944 118.700 -0.303 0.000 2.069 98 N HA -0.177 4.565 4.740 0.004 0.000 0.191 98 N C 1.754 176.789 175.510 -0.792 0.000 1.031 98 N CA 1.810 54.516 53.050 -0.573 0.000 0.852 98 N CB -0.539 37.707 38.487 -0.401 0.000 1.018 98 N HN 0.658 nan 8.380 nan 0.000 0.423 99 M N 0.481 119.875 119.600 -0.343 0.000 2.149 99 M HA -0.122 4.361 4.480 0.004 0.000 0.261 99 M C 1.843 178.042 176.300 -0.169 0.000 1.064 99 M CA 1.602 56.818 55.300 -0.140 0.000 1.102 99 M CB -0.028 32.461 32.600 -0.184 0.000 1.369 99 M HN 0.170 nan 8.290 nan 0.000 0.408 100 A N -0.190 122.501 122.820 -0.215 0.000 1.883 100 A HA -0.128 4.194 4.320 0.004 0.000 0.217 100 A C 2.039 179.471 177.584 -0.254 0.000 1.186 100 A CA 2.012 53.945 52.037 -0.175 0.000 0.624 100 A CB -1.167 17.751 19.000 -0.136 0.000 0.822 100 A HN 0.437 nan 8.150 nan 0.000 0.444 101 V N -1.074 118.581 119.914 -0.432 0.000 2.295 101 V HA -0.278 3.844 4.120 0.004 0.000 0.246 101 V C 2.437 178.200 176.094 -0.551 0.000 1.049 101 V CA 1.971 63.860 62.300 -0.686 0.000 1.024 101 V CB -1.169 30.158 31.823 -0.826 0.000 0.648 101 V HN 0.635 nan 8.190 nan 0.000 0.447 102 Y N 0.126 120.239 120.300 -0.312 0.000 2.128 102 Y HA -0.182 4.370 4.550 0.004 0.000 0.284 102 Y C 2.305 178.106 175.900 -0.165 0.000 1.154 102 Y CA 0.985 58.917 58.100 -0.280 0.000 1.149 102 Y CB -1.118 37.253 38.460 -0.149 0.000 0.976 102 Y HN 0.154 nan 8.280 nan 0.000 0.505 103 L N -1.314 119.983 121.223 0.123 0.000 2.131 103 L HA -0.173 4.169 4.340 0.004 0.000 0.210 103 L C 2.242 179.138 176.870 0.044 0.000 1.092 103 L CA 0.650 55.575 54.840 0.141 0.000 0.759 103 L CB -0.607 41.512 42.059 0.099 0.000 0.903 103 L HN 0.067 nan 8.230 nan 0.000 0.435 104 V N -0.375 119.504 119.914 -0.060 0.000 2.407 104 V HA -0.158 3.964 4.120 0.004 0.000 0.245 104 V C 2.559 178.633 176.094 -0.035 0.000 1.041 104 V CA 1.695 63.968 62.300 -0.045 0.000 1.040 104 V CB -0.531 31.244 31.823 -0.081 0.000 0.671 104 V HN 0.448 nan 8.190 nan 0.000 0.455 105 A N -0.934 121.793 122.820 -0.155 0.000 2.021 105 A HA 0.282 4.604 4.320 0.004 0.000 0.216 105 A C 1.014 178.593 177.584 -0.009 0.000 1.163 105 A CA 0.708 52.696 52.037 -0.081 0.000 0.676 105 A CB -0.088 18.797 19.000 -0.191 0.000 0.818 105 A HN 0.460 nan 8.150 nan 0.000 0.453 106 L N -0.575 120.636 121.223 -0.019 0.000 2.309 106 L HA 0.480 4.823 4.340 0.004 0.000 0.261 106 L C -0.619 176.336 176.870 0.141 0.000 1.021 106 L CA -1.068 53.785 54.840 0.020 0.000 0.823 106 L CB 1.530 43.489 42.059 -0.166 0.000 1.366 106 L HN 0.027 nan 8.230 nan 0.000 0.423 107 E N 1.094 121.400 120.200 0.176 0.000 2.227 107 E HA 0.411 4.763 4.350 0.004 0.000 0.268 107 E C -0.608 176.173 176.600 0.302 0.000 0.990 107 E CA -0.914 55.604 56.400 0.197 0.000 0.856 107 E CB 1.491 31.263 29.700 0.119 0.000 1.159 107 E HN 0.365 nan 8.360 nan 0.000 0.401 108 M N 0.657 120.369 119.600 0.186 0.000 2.260 108 M HA 0.055 4.537 4.480 0.004 0.000 0.348 108 M C 1.203 177.544 176.300 0.068 0.000 1.342 108 M CA 1.119 56.438 55.300 0.031 0.000 1.040 108 M CB -0.498 32.053 32.600 -0.080 0.000 1.810 108 M HN 0.911 nan 8.290 nan 0.000 0.453 109 G N 2.735 111.566 108.800 0.051 0.000 2.217 109 G HA2 -0.188 3.774 3.960 0.004 0.000 0.246 109 G HA3 -0.188 3.774 3.960 0.004 0.000 0.246 109 G C -0.013 174.971 174.900 0.140 0.000 0.990 109 G CA -0.026 45.118 45.100 0.074 0.000 0.627 109 G HN 0.609 nan 8.290 nan 0.000 0.522 110 D N 1.095 121.630 120.400 0.224 0.000 2.362 110 D HA 0.461 5.104 4.640 0.004 0.000 0.238 110 D C 0.780 177.161 176.300 0.136 0.000 1.212 110 D CA 0.749 54.846 54.000 0.161 0.000 0.902 110 D CB 0.531 41.414 40.800 0.139 0.000 1.180 110 D HN 0.099 nan 8.370 nan 0.000 0.445 111 T N 0.695 115.292 114.554 0.071 0.000 2.817 111 T HA 0.430 4.782 4.350 0.004 0.000 0.293 111 T C -0.111 174.570 174.700 -0.030 0.000 0.964 111 T CA -0.570 61.548 62.100 0.031 0.000 1.085 111 T CB 0.757 69.651 68.868 0.044 0.000 0.921 111 T HN -0.014 nan 8.240 nan 0.000 0.502 112 V N 4.288 124.139 119.914 -0.105 0.000 2.680 112 V HA 0.546 4.669 4.120 0.004 0.000 0.309 112 V C -0.610 175.245 176.094 -0.398 0.000 1.052 112 V CA -1.024 61.149 62.300 -0.211 0.000 0.908 112 V CB 1.885 33.570 31.823 -0.231 0.000 1.001 112 V HN 0.643 nan 8.190 nan 0.000 0.431 113 L N 3.890 124.935 121.223 -0.297 0.000 2.298 113 L HA 0.948 5.290 4.340 0.004 0.000 0.284 113 L C 0.192 176.929 176.870 -0.222 0.000 1.013 113 L CA 0.429 55.097 54.840 -0.287 0.000 0.824 113 L CB 0.942 42.977 42.059 -0.039 0.000 1.221 113 L HN 0.826 nan 8.230 nan 0.000 0.418 114 G N 4.055 112.542 108.800 -0.521 0.000 2.672 114 G HA2 0.425 4.388 3.960 0.004 0.000 0.292 114 G HA3 0.425 4.388 3.960 0.004 0.000 0.292 114 G C -1.358 173.172 174.900 -0.617 0.000 1.375 114 G CA -0.895 44.056 45.100 -0.248 0.000 0.890 114 G HN 0.590 nan 8.290 nan 0.000 0.476 115 M N 1.825 120.998 119.600 -0.711 0.000 2.219 115 M HA 0.183 4.665 4.480 0.004 0.000 0.353 115 M C 0.223 176.333 176.300 -0.317 0.000 1.304 115 M CA -0.209 54.519 55.300 -0.953 0.000 1.115 115 M CB -0.031 32.254 32.600 -0.525 0.000 1.664 115 M HN 0.718 nan 8.290 nan 0.000 0.459 129 V N -0.144 119.714 119.914 -0.092 0.000 2.446 129 V HA -0.039 4.083 4.120 0.004 0.000 0.244 129 V C 1.161 177.218 176.094 -0.061 0.000 1.039 129 V CA 1.025 63.282 62.300 -0.072 0.000 1.045 129 V CB -0.519 31.290 31.823 -0.024 0.000 0.681 129 V HN 0.819 nan 8.190 nan 0.000 0.459 130 N N 0.909 119.579 118.700 -0.051 0.000 2.412 130 N HA -0.114 4.629 4.740 0.004 0.000 0.254 130 N C 0.749 176.277 175.510 0.030 0.000 1.232 130 N CA 0.044 53.097 53.050 0.006 0.000 0.880 130 N CB 0.496 38.964 38.487 -0.031 0.000 1.076 130 N HN 0.229 nan 8.380 nan 0.000 0.458 131 F N 3.181 123.140 119.950 0.015 0.000 2.120 131 F HA -0.267 4.263 4.527 0.004 0.000 0.300 131 F C 2.543 178.401 175.800 0.096 0.000 1.095 131 F CA 2.346 60.413 58.000 0.111 0.000 1.249 131 F CB -0.318 38.828 39.000 0.243 0.000 0.995 131 F HN 0.725 nan 8.300 nan 0.000 0.480 132 S N -0.527 115.335 115.700 0.271 0.000 2.382 132 S HA -0.106 4.366 4.470 0.004 0.000 0.228 132 S C 2.241 176.844 174.600 0.005 0.000 1.027 132 S CA 1.126 59.385 58.200 0.098 0.000 0.991 132 S CB -1.387 61.711 63.200 -0.171 0.000 0.823 132 S HN 0.427 nan 8.310 nan 0.000 0.469 133 G N 0.859 109.571 108.800 -0.147 0.000 2.683 133 G HA2 0.063 4.025 3.960 0.004 0.000 0.213 133 G HA3 0.063 4.025 3.960 0.004 0.000 0.213 133 G C 1.425 176.193 174.900 -0.219 0.000 1.142 133 G CA 0.495 45.507 45.100 -0.147 0.000 0.793 133 G HN 0.561 nan 8.290 nan 0.000 0.534 134 K N -0.042 120.119 120.400 -0.398 0.000 2.067 134 K HA 0.205 4.528 4.320 0.004 0.000 0.203 134 K C 1.422 177.484 176.600 -0.897 0.000 1.048 134 K CA 0.796 56.644 56.287 -0.733 0.000 0.954 134 K CB -0.258 31.574 32.500 -1.113 0.000 0.737 134 K HN 0.295 nan 8.250 nan 0.000 0.444 135 F N -0.773 118.807 119.950 -0.617 0.000 2.695 135 F HA 0.263 4.792 4.527 0.004 0.000 0.303 135 F C -0.334 174.902 175.800 -0.940 0.000 1.091 135 F CA -0.733 56.750 58.000 -0.862 0.000 1.300 135 F CB 0.511 38.728 39.000 -1.304 0.000 1.071 135 F HN -0.125 nan 8.300 nan 0.000 0.578 136 Y N -1.124 119.141 120.300 -0.059 0.000 2.605 136 Y HA 0.292 4.844 4.550 0.004 0.000 0.343 136 Y C -0.285 175.606 175.900 -0.015 0.000 1.036 136 Y CA -2.280 55.807 58.100 -0.022 0.000 1.065 136 Y CB 0.584 39.025 38.460 -0.032 0.000 1.288 136 Y HN -0.302 nan 8.280 nan 0.000 0.481 137 N N 1.536 120.337 118.700 0.169 0.000 2.555 137 N HA 0.124 4.867 4.740 0.004 0.000 0.244 137 N C -1.659 173.906 175.510 0.091 0.000 1.114 137 N CA -0.101 53.006 53.050 0.096 0.000 0.963 137 N CB -0.222 38.306 38.487 0.068 0.000 1.276 137 N HN 0.533 nan 8.380 nan 0.000 0.510 138 F N 4.156 124.084 119.950 -0.037 0.000 2.424 138 F HA 0.420 4.949 4.527 0.004 0.000 0.356 138 F C -0.474 175.270 175.800 -0.094 0.000 1.110 138 F CA -0.563 57.395 58.000 -0.070 0.000 1.161 138 F CB 0.657 39.606 39.000 -0.085 0.000 1.115 138 F HN 0.082 nan 8.300 nan 0.000 0.507 139 V N 6.020 125.649 119.914 -0.475 0.000 2.459 139 V HA 0.297 4.419 4.120 0.004 0.000 0.295 139 V C -0.423 175.414 176.094 -0.429 0.000 1.029 139 V CA -0.907 61.170 62.300 -0.372 0.000 0.874 139 V CB 1.697 33.224 31.823 -0.493 0.000 0.985 139 V HN 0.642 nan 8.190 nan 0.000 0.438 140 E N 3.695 123.785 120.200 -0.184 0.000 2.197 140 E HA 0.463 4.815 4.350 0.004 0.000 0.281 140 E C -1.449 175.094 176.600 -0.094 0.000 0.995 140 E CA -0.468 55.854 56.400 -0.130 0.000 0.808 140 E CB 1.781 31.470 29.700 -0.019 0.000 1.093 140 E HN 0.720 nan 8.360 nan 0.000 0.394 141 Y N 0.148 120.403 120.300 -0.074 0.000 2.457 141 Y HA 0.780 5.332 4.550 0.004 0.000 0.333 141 Y C 0.425 176.285 175.900 -0.065 0.000 1.119 141 Y CA -0.848 57.217 58.100 -0.059 0.000 1.143 141 Y CB 1.255 39.690 38.460 -0.042 0.000 1.230 141 Y HN 0.484 nan 8.280 nan 0.000 0.469 142 G N 0.887 109.706 108.800 0.033 0.000 3.407 142 G HA2 0.595 4.558 3.960 0.004 0.000 0.187 142 G HA3 0.595 4.558 3.960 0.004 0.000 0.187 142 G C -0.808 174.099 174.900 0.012 0.000 1.262 142 G CA -0.258 44.794 45.100 -0.080 0.000 0.808 142 G HN 1.176 nan 8.290 nan 0.000 0.687 143 V N -1.701 118.214 119.914 0.001 0.000 3.102 143 V HA 0.683 4.805 4.120 0.004 0.000 0.312 143 V C -0.998 175.206 176.094 0.184 0.000 1.135 143 V CA -0.890 61.446 62.300 0.061 0.000 1.022 143 V CB 1.709 33.579 31.823 0.078 0.000 1.056 143 V HN 0.637 nan 8.190 nan 0.000 0.436 144 D N 1.035 121.524 120.400 0.148 0.000 2.424 144 D HA 0.191 4.833 4.640 0.004 0.000 0.244 144 D C 1.300 177.725 176.300 0.208 0.000 1.134 144 D CA 0.370 54.463 54.000 0.155 0.000 0.881 144 D CB 1.574 42.414 40.800 0.067 0.000 1.191 144 D HN 0.809 nan 8.370 nan 0.000 0.445 145 K N 2.205 122.666 120.400 0.102 0.000 2.147 145 K HA -0.149 4.173 4.320 0.004 0.000 0.205 145 K C 0.684 177.267 176.600 -0.028 0.000 1.049 145 K CA 1.263 57.489 56.287 -0.101 0.000 0.936 145 K CB 0.104 32.207 32.500 -0.662 0.000 0.722 145 K HN 0.360 nan 8.250 nan 0.000 0.446 146 D N 0.808 121.196 120.400 -0.021 0.000 2.197 146 D HA -0.082 4.561 4.640 0.004 0.000 0.212 146 D C 2.100 178.417 176.300 0.028 0.000 0.963 146 D CA 2.029 56.025 54.000 -0.007 0.000 0.864 146 D CB -0.130 40.658 40.800 -0.019 0.000 1.009 146 D HN 0.507 nan 8.370 nan 0.000 0.479 147 T N -1.397 113.182 114.554 0.042 0.000 3.043 147 T HA 0.003 4.355 4.350 0.004 0.000 0.263 147 T C 0.777 175.523 174.700 0.076 0.000 1.094 147 T CA 0.428 62.558 62.100 0.051 0.000 1.127 147 T CB -0.013 68.885 68.868 0.051 0.000 0.905 147 T HN 0.160 nan 8.240 nan 0.000 0.490 148 E N 0.353 120.617 120.200 0.107 0.000 2.722 148 E HA -0.190 4.163 4.350 0.004 0.000 0.265 148 E C -0.085 176.624 176.600 0.181 0.000 1.081 148 E CA 0.280 56.766 56.400 0.143 0.000 0.781 148 E CB -1.059 28.712 29.700 0.118 0.000 1.372 148 E HN 0.649 nan 8.360 nan 0.000 0.423 149 R N -0.331 120.267 120.500 0.164 0.000 2.892 149 R HA 0.590 4.932 4.340 0.004 0.000 0.265 149 R C 0.222 176.568 176.300 0.077 0.000 1.025 149 R CA -1.085 55.151 56.100 0.227 0.000 0.982 149 R CB 1.228 31.632 30.300 0.174 0.000 1.185 149 R HN -0.029 nan 8.270 nan 0.000 0.484 150 I N 1.710 122.260 120.570 -0.033 0.000 2.775 150 I HA -0.113 4.059 4.170 0.004 0.000 0.290 150 I C 0.317 176.224 176.117 -0.351 0.000 1.203 150 I CA 0.477 61.603 61.300 -0.290 0.000 1.433 150 I CB 0.159 37.822 38.000 -0.562 0.000 1.354 150 I HN 0.405 nan 8.210 nan 0.000 0.579 151 N N 5.893 124.416 118.700 -0.294 0.000 2.558 151 N HA 0.164 4.907 4.740 0.004 0.000 0.242 151 N C 0.200 175.536 175.510 -0.289 0.000 0.979 151 N CA -0.309 52.612 53.050 -0.216 0.000 0.931 151 N CB 0.492 38.935 38.487 -0.073 0.000 1.122 151 N HN 0.336 nan 8.380 nan 0.000 0.508 152 Y N 1.174 121.372 120.300 -0.171 0.000 2.274 152 Y HA -0.122 4.430 4.550 0.004 0.000 0.290 152 Y C 1.604 177.371 175.900 -0.223 0.000 1.145 152 Y CA 1.022 58.951 58.100 -0.284 0.000 1.203 152 Y CB 0.150 38.436 38.460 -0.290 0.000 0.984 152 Y HN 0.486 nan 8.280 nan 0.000 0.533 153 D N -0.115 120.281 120.400 -0.005 0.000 2.144 153 D HA -0.163 4.479 4.640 0.004 0.000 0.199 153 D C 2.008 178.280 176.300 -0.047 0.000 0.984 153 D CA 1.351 55.333 54.000 -0.029 0.000 0.834 153 D CB -0.135 40.657 40.800 -0.014 0.000 0.955 153 D HN 0.356 nan 8.370 nan 0.000 0.465 154 E N 0.825 120.990 120.200 -0.057 0.000 2.072 154 E HA -0.098 4.255 4.350 0.004 0.000 0.190 154 E C 2.098 178.657 176.600 -0.069 0.000 0.982 154 E CA 0.530 56.905 56.400 -0.041 0.000 0.803 154 E CB -0.222 29.468 29.700 -0.017 0.000 0.755 154 E HN -0.008 nan 8.360 nan 0.000 0.453 155 V N 1.113 120.924 119.914 -0.172 0.000 2.332 155 V HA -0.272 3.850 4.120 0.004 0.000 0.248 155 V C 2.644 178.644 176.094 -0.156 0.000 1.055 155 V CA 2.286 64.429 62.300 -0.261 0.000 1.038 155 V CB -0.627 30.850 31.823 -0.577 0.000 0.651 155 V HN 0.296 nan 8.190 nan 0.000 0.450 156 R N 0.459 120.881 120.500 -0.131 0.000 2.075 156 R HA -0.205 4.137 4.340 0.004 0.000 0.232 156 R C 2.418 178.697 176.300 -0.035 0.000 1.126 156 R CA 2.024 58.075 56.100 -0.081 0.000 0.963 156 R CB -0.295 29.961 30.300 -0.074 0.000 0.858 156 R HN 0.542 nan 8.270 nan 0.000 0.435 157 K N 0.673 121.058 120.400 -0.025 0.000 2.001 157 K HA -0.190 4.133 4.320 0.004 0.000 0.214 157 K C 2.114 178.737 176.600 0.038 0.000 1.050 157 K CA 2.000 58.289 56.287 0.003 0.000 0.934 157 K CB -0.283 32.221 32.500 0.007 0.000 0.718 157 K HN 0.227 nan 8.250 nan 0.000 0.443 158 L N 0.565 121.826 121.223 0.063 0.000 2.079 158 L HA -0.200 4.143 4.340 0.004 0.000 0.210 158 L C 2.684 179.655 176.870 0.169 0.000 1.081 158 L CA 1.311 56.251 54.840 0.166 0.000 0.752 158 L CB -0.554 41.575 42.059 0.118 0.000 0.896 158 L HN 0.379 nan 8.230 nan 0.000 0.433 159 A N 0.075 122.936 122.820 0.070 0.000 1.877 159 A HA -0.159 4.163 4.320 0.004 0.000 0.216 159 A C 2.254 179.871 177.584 0.055 0.000 1.186 159 A CA 1.464 53.536 52.037 0.059 0.000 0.620 159 A CB -0.693 18.319 19.000 0.020 0.000 0.822 159 A HN 0.355 nan 8.150 nan 0.000 0.443 160 L N -0.823 120.418 121.223 0.029 0.000 2.083 160 L HA -0.195 4.148 4.340 0.004 0.000 0.209 160 L C 2.671 179.541 176.870 -0.000 0.000 1.083 160 L CA 1.827 56.674 54.840 0.012 0.000 0.752 160 L CB -0.438 41.620 42.059 -0.002 0.000 0.899 160 L HN 0.650 nan 8.230 nan 0.000 0.433 161 E N -0.676 119.522 120.200 -0.004 0.000 2.072 161 E HA -0.213 4.140 4.350 0.004 0.000 0.191 161 E C 1.910 178.404 176.600 -0.177 0.000 0.985 161 E CA 1.118 57.457 56.400 -0.102 0.000 0.801 161 E CB 0.106 29.726 29.700 -0.133 0.000 0.750 161 E HN 0.567 nan 8.360 nan 0.000 0.452 162 H N -0.420 118.649 119.070 -0.001 0.000 2.648 162 H HA 0.152 4.710 4.556 0.004 0.000 0.265 162 H C 0.035 175.363 175.328 0.000 0.000 0.961 162 H CA 0.343 56.390 56.048 -0.002 0.000 1.185 162 H CB 0.752 30.509 29.762 -0.008 0.000 1.449 162 H HN -0.007 nan 8.280 nan 0.000 0.523 163 K N 0.763 121.222 120.400 0.099 0.000 3.244 163 K HA -0.098 4.224 4.320 0.004 0.000 0.270 163 K C -2.676 173.962 176.600 0.063 0.000 1.016 163 K CA 0.081 56.405 56.287 0.061 0.000 0.754 163 K CB -1.569 30.954 32.500 0.038 0.000 1.326 163 K HN 0.458 nan 8.250 nan 0.000 0.465 164 P HA 0.036 nan 4.420 nan 0.000 0.268 164 P C 0.755 178.077 177.300 0.037 0.000 1.204 164 P CA -0.087 63.033 63.100 0.034 0.000 0.768 164 P CB 0.732 32.438 31.700 0.011 0.000 0.842 165 K N 1.281 121.700 120.400 0.031 0.000 2.288 165 K HA 0.027 4.349 4.320 0.004 0.000 0.201 165 K C 0.713 177.338 176.600 0.042 0.000 1.048 165 K CA 0.706 57.017 56.287 0.040 0.000 0.956 165 K CB -0.238 32.285 32.500 0.038 0.000 0.746 165 K HN 0.379 nan 8.250 nan 0.000 0.461 166 L N 0.490 121.725 121.223 0.020 0.000 2.431 166 L HA 0.462 4.804 4.340 0.004 0.000 0.266 166 L C -1.426 175.464 176.870 0.033 0.000 0.978 166 L CA -0.586 54.276 54.840 0.036 0.000 0.822 166 L CB 1.821 43.883 42.059 0.005 0.000 1.310 166 L HN -0.098 nan 8.230 nan 0.000 0.409 167 I N 4.877 125.495 120.570 0.079 0.000 2.433 167 I HA 0.551 4.723 4.170 0.004 0.000 0.292 167 I C -0.934 175.248 176.117 0.109 0.000 1.001 167 I CA -0.995 60.370 61.300 0.107 0.000 1.119 167 I CB 2.081 40.187 38.000 0.176 0.000 1.289 167 I HN 0.242 nan 8.210 nan 0.000 0.438 168 V N 5.064 125.044 119.914 0.110 0.000 2.495 168 V HA 0.738 4.860 4.120 0.004 0.000 0.298 168 V C 0.152 176.250 176.094 0.008 0.000 1.031 168 V CA -0.474 61.873 62.300 0.079 0.000 0.871 168 V CB 1.553 33.467 31.823 0.151 0.000 0.988 168 V HN 0.848 nan 8.190 nan 0.000 0.432 169 A N 3.212 125.939 122.820 -0.155 0.000 2.354 169 A HA 1.014 5.336 4.320 0.004 0.000 0.321 169 A C 0.580 178.144 177.584 -0.032 0.000 1.125 169 A CA 0.142 51.982 52.037 -0.327 0.000 0.799 169 A CB 1.326 19.854 19.000 -0.787 0.000 1.293 169 A HN 2.106 nan 8.150 nan 0.000 0.452 170 G N -0.153 108.686 108.800 0.064 0.000 2.498 170 G HA2 0.322 4.285 3.960 0.004 0.000 0.245 170 G HA3 0.322 4.285 3.960 0.004 0.000 0.245 170 G C 0.834 175.793 174.900 0.097 0.000 1.204 170 G CA 1.924 47.103 45.100 0.132 0.000 0.933 170 G HN 2.681 nan 8.290 nan 0.000 0.574 171 A N -2.983 119.903 122.820 0.109 0.000 1.470 171 A HA -0.128 4.195 4.320 0.004 0.000 0.224 171 A C 1.682 179.378 177.584 0.187 0.000 0.453 171 A CA 2.416 54.517 52.037 0.107 0.000 1.102 171 A CB -2.039 17.010 19.000 0.081 0.000 1.462 171 A HN 2.540 nan 8.150 nan 0.000 0.719 172 S N 0.377 116.154 115.700 0.128 0.000 2.592 172 S HA 0.541 5.013 4.470 0.004 0.000 0.271 172 S C 0.596 175.228 174.600 0.054 0.000 1.326 172 S CA 0.214 58.468 58.200 0.089 0.000 1.024 172 S CB 1.423 64.625 63.200 0.005 0.000 0.921 172 S HN 1.886 nan 8.310 nan 0.000 0.527 173 A N 2.589 125.308 122.820 -0.169 0.000 3.026 173 A HA 0.261 4.583 4.320 0.004 0.000 0.272 173 A C -0.438 177.054 177.584 -0.153 0.000 1.782 173 A CA -0.138 51.594 52.037 -0.507 0.000 1.451 173 A CB -0.956 17.677 19.000 -0.612 0.000 1.081 173 A HN 0.667 nan 8.150 nan 0.000 0.611 174 Y N 1.141 121.344 120.300 -0.160 0.000 2.308 174 Y HA 0.349 4.901 4.550 0.004 0.000 0.329 174 Y C 1.068 176.919 175.900 -0.082 0.000 1.111 174 Y CA -0.544 57.509 58.100 -0.079 0.000 1.179 174 Y CB 1.489 39.950 38.460 0.002 0.000 1.201 174 Y HN 0.336 nan 8.280 nan 0.000 0.483 175 S N 4.790 120.186 115.700 -0.507 0.000 2.558 175 S HA 0.225 4.697 4.470 0.004 0.000 0.217 175 S C 0.204 174.488 174.600 -0.527 0.000 0.975 175 S CA 0.003 57.936 58.200 -0.445 0.000 0.912 175 S CB -0.159 62.859 63.200 -0.304 0.000 0.776 175 S HN 0.451 nan 8.310 nan 0.000 0.526 176 R N 1.167 121.067 120.500 -0.999 0.000 2.832 176 R HA 0.422 4.764 4.340 0.004 0.000 0.271 176 R C -0.305 175.876 176.300 -0.200 0.000 0.996 176 R CA -0.471 55.290 56.100 -0.566 0.000 0.977 176 R CB 0.070 30.077 30.300 -0.488 0.000 1.168 176 R HN -0.013 nan 8.270 nan 0.000 0.482 177 T N 2.181 116.727 114.554 -0.013 0.000 2.934 177 T HA 0.184 4.537 4.350 0.004 0.000 0.306 177 T C 0.780 175.604 174.700 0.205 0.000 1.042 177 T CA 0.289 62.429 62.100 0.068 0.000 1.145 177 T CB 0.123 68.911 68.868 -0.133 0.000 0.982 177 T HN 0.258 nan 8.240 nan 0.000 0.544 178 I N 2.756 123.468 120.570 0.235 0.000 2.359 178 I HA 0.212 4.384 4.170 0.004 0.000 0.294 178 I C 0.338 176.273 176.117 -0.303 0.000 0.987 178 I CA -0.671 60.692 61.300 0.105 0.000 1.225 178 I CB 1.338 39.363 38.000 0.041 0.000 1.366 178 I HN 0.487 nan 8.210 nan 0.000 0.466 179 D N 6.051 126.441 120.400 -0.017 0.000 2.411 179 D HA 0.163 4.805 4.640 0.004 0.000 0.225 179 D C 0.497 176.766 176.300 -0.052 0.000 1.156 179 D CA -0.191 53.693 54.000 -0.193 0.000 0.874 179 D CB 0.601 41.177 40.800 -0.372 0.000 1.034 179 D HN 0.249 nan 8.370 nan 0.000 0.502 180 F N 2.384 122.433 119.950 0.166 0.000 2.456 180 F HA 0.059 4.588 4.527 0.004 0.000 0.298 180 F C 2.404 178.056 175.800 -0.246 0.000 1.104 180 F CA 0.367 58.457 58.000 0.150 0.000 1.435 180 F CB -0.241 38.907 39.000 0.246 0.000 1.078 180 F HN 0.339 nan 8.300 nan 0.000 0.546 181 K N 0.988 121.132 120.400 -0.427 0.000 2.057 181 K HA -0.180 4.142 4.320 0.004 0.000 0.207 181 K C 1.997 178.340 176.600 -0.429 0.000 1.049 181 K CA 1.383 57.147 56.287 -0.871 0.000 0.931 181 K CB -0.029 32.113 32.500 -0.597 0.000 0.714 181 K HN 0.160 nan 8.250 nan 0.000 0.440 182 K N -0.407 119.779 120.400 -0.356 0.000 2.097 182 K HA -0.118 4.204 4.320 0.004 0.000 0.205 182 K C 2.029 178.462 176.600 -0.278 0.000 1.050 182 K CA 1.403 57.451 56.287 -0.398 0.000 0.938 182 K CB -0.171 31.865 32.500 -0.774 0.000 0.718 182 K HN 0.077 nan 8.250 nan 0.000 0.442 183 F N 1.704 121.606 119.950 -0.079 0.000 2.134 183 F HA -0.209 4.320 4.527 0.004 0.000 0.299 183 F C 2.451 178.248 175.800 -0.006 0.000 1.097 183 F CA 1.378 59.392 58.000 0.022 0.000 1.264 183 F CB -0.211 38.879 39.000 0.150 0.000 1.001 183 F HN -0.081 nan 8.300 nan 0.000 0.479 184 K N 0.853 121.322 120.400 0.116 0.000 2.097 184 K HA -0.165 4.158 4.320 0.004 0.000 0.205 184 K C 1.723 178.333 176.600 0.017 0.000 1.050 184 K CA 1.641 57.970 56.287 0.069 0.000 0.938 184 K CB -0.331 32.178 32.500 0.016 0.000 0.718 184 K HN 0.289 nan 8.250 nan 0.000 0.442 185 E N -0.087 120.078 120.200 -0.058 0.000 2.077 185 E HA -0.134 4.218 4.350 0.004 0.000 0.193 185 E C 2.006 178.584 176.600 -0.037 0.000 0.989 185 E CA 1.479 57.847 56.400 -0.054 0.000 0.800 185 E CB -0.147 29.494 29.700 -0.098 0.000 0.746 185 E HN 0.317 nan 8.360 nan 0.000 0.452 186 I N 1.078 121.617 120.570 -0.052 0.000 2.202 186 I HA -0.257 3.915 4.170 0.004 0.000 0.242 186 I C 2.548 178.674 176.117 0.014 0.000 1.091 186 I CA 0.933 62.209 61.300 -0.041 0.000 1.368 186 I CB -0.312 37.630 38.000 -0.097 0.000 1.058 186 I HN 0.084 nan 8.210 nan 0.000 0.410 187 A N 0.634 123.489 122.820 0.058 0.000 1.883 187 A HA -0.266 4.056 4.320 0.004 0.000 0.217 187 A C 1.962 179.581 177.584 0.059 0.000 1.186 187 A CA 2.288 54.373 52.037 0.080 0.000 0.624 187 A CB -0.693 18.377 19.000 0.117 0.000 0.822 187 A HN 0.354 nan 8.150 nan 0.000 0.444 188 D N -0.807 119.623 120.400 0.050 0.000 2.144 188 D HA -0.142 4.501 4.640 0.004 0.000 0.199 188 D C 1.875 178.192 176.300 0.029 0.000 0.984 188 D CA 1.385 55.410 54.000 0.042 0.000 0.834 188 D CB -0.389 40.434 40.800 0.039 0.000 0.955 188 D HN 0.721 nan 8.370 nan 0.000 0.465 189 E N 0.300 120.511 120.200 0.017 0.000 2.085 189 E HA -0.155 4.197 4.350 0.004 0.000 0.194 189 E C 1.708 178.317 176.600 0.016 0.000 0.994 189 E CA 1.267 57.672 56.400 0.009 0.000 0.801 189 E CB 0.254 29.952 29.700 -0.004 0.000 0.743 189 E HN 0.228 nan 8.360 nan 0.000 0.453 190 V N -1.454 118.474 119.914 0.023 0.000 3.596 190 V HA 0.182 4.304 4.120 0.004 0.000 0.289 190 V C 0.327 176.443 176.094 0.037 0.000 1.336 190 V CA 0.468 62.785 62.300 0.028 0.000 1.137 190 V CB -0.324 31.517 31.823 0.031 0.000 0.966 190 V HN 0.338 nan 8.190 nan 0.000 0.428 191 N N 0.525 119.249 118.700 0.040 0.000 2.735 191 N HA -0.182 4.560 4.740 0.004 0.000 0.248 191 N C -0.113 175.432 175.510 0.059 0.000 1.083 191 N CA 0.920 53.998 53.050 0.047 0.000 0.703 191 N CB -1.297 37.214 38.487 0.041 0.000 1.005 191 N HN 1.163 nan 8.380 nan 0.000 0.550 192 A N 0.128 122.987 122.820 0.065 0.000 2.282 192 A HA 0.631 4.953 4.320 0.004 0.000 0.319 192 A C 0.341 177.980 177.584 0.093 0.000 1.121 192 A CA -0.595 51.488 52.037 0.076 0.000 0.836 192 A CB 0.787 19.831 19.000 0.073 0.000 1.146 192 A HN 0.195 nan 8.150 nan 0.000 0.494 193 K N 0.192 120.656 120.400 0.107 0.000 2.202 193 K HA 0.377 4.699 4.320 0.004 0.000 0.264 193 K C -1.016 175.664 176.600 0.133 0.000 1.010 193 K CA -0.382 55.981 56.287 0.127 0.000 0.940 193 K CB 1.160 33.772 32.500 0.187 0.000 0.983 193 K HN 0.492 nan 8.250 nan 0.000 0.475 194 L N 2.588 123.886 121.223 0.125 0.000 2.325 194 L HA 0.448 4.790 4.340 0.004 0.000 0.281 194 L C -0.671 176.283 176.870 0.140 0.000 1.004 194 L CA -0.289 54.628 54.840 0.128 0.000 0.823 194 L CB 1.406 43.542 42.059 0.128 0.000 1.236 194 L HN 0.678 nan 8.230 nan 0.000 0.415 195 M N 5.535 125.213 119.600 0.129 0.000 2.364 195 M HA 0.669 5.151 4.480 0.004 0.000 0.334 195 M C -1.715 174.580 176.300 -0.009 0.000 1.107 195 M CA -0.653 54.711 55.300 0.105 0.000 0.988 195 M CB 1.728 34.375 32.600 0.079 0.000 1.673 195 M HN 0.427 nan 8.290 nan 0.000 0.441 196 V N 3.819 123.684 119.914 -0.082 0.000 2.409 196 V HA 0.295 4.417 4.120 0.004 0.000 0.291 196 V C -0.821 175.193 176.094 -0.134 0.000 1.020 196 V CA -0.677 61.528 62.300 -0.159 0.000 0.848 196 V CB 1.647 33.239 31.823 -0.385 0.000 0.990 196 V HN 0.793 nan 8.190 nan 0.000 0.430 197 D N 5.662 126.015 120.400 -0.079 0.000 2.428 197 D HA 0.270 4.913 4.640 0.004 0.000 0.221 197 D C 0.656 176.915 176.300 -0.069 0.000 1.123 197 D CA -0.478 53.472 54.000 -0.083 0.000 0.869 197 D CB 1.282 42.056 40.800 -0.043 0.000 1.032 197 D HN 0.611 nan 8.370 nan 0.000 0.506 198 M N 2.044 121.569 119.600 -0.126 0.000 2.551 198 M HA 0.411 4.893 4.480 0.004 0.000 0.252 198 M C 1.203 177.436 176.300 -0.110 0.000 1.219 198 M CA -0.463 54.776 55.300 -0.102 0.000 0.978 198 M CB 0.848 33.348 32.600 -0.167 0.000 1.533 198 M HN 0.150 nan 8.290 nan 0.000 0.474 199 A N 0.946 123.672 122.820 -0.156 0.000 1.917 199 A HA -0.200 4.122 4.320 0.004 0.000 0.219 199 A C 1.954 179.396 177.584 -0.237 0.000 1.182 199 A CA 1.881 53.767 52.037 -0.251 0.000 0.633 199 A CB -1.132 17.653 19.000 -0.359 0.000 0.819 199 A HN 0.734 nan 8.150 nan 0.000 0.448 200 H N -0.334 118.733 119.070 -0.006 0.000 2.423 200 H HA -0.030 4.528 4.556 0.004 0.000 0.297 200 H C 1.860 177.221 175.328 0.054 0.000 1.075 200 H CA 1.703 57.794 56.048 0.071 0.000 1.342 200 H CB -0.150 29.698 29.762 0.142 0.000 1.395 200 H HN 0.754 nan 8.280 nan 0.000 0.530 201 I N -2.645 117.996 120.570 0.118 0.000 3.976 201 I HA 0.411 4.584 4.170 0.004 0.000 0.337 201 I C 2.105 178.240 176.117 0.030 0.000 1.359 201 I CA 0.083 61.410 61.300 0.044 0.000 1.098 201 I CB 0.238 38.206 38.000 -0.052 0.000 1.027 201 I HN -0.103 nan 8.210 nan 0.000 0.394 202 A N 2.102 124.938 122.820 0.027 0.000 1.940 202 A HA -0.043 4.279 4.320 0.004 0.000 0.219 202 A C 2.318 180.066 177.584 0.273 0.000 1.176 202 A CA 1.958 54.051 52.037 0.093 0.000 0.631 202 A CB -1.338 17.662 19.000 -0.001 0.000 0.814 202 A HN 0.546 nan 8.150 nan 0.000 0.446 203 G N -0.428 108.508 108.800 0.227 0.000 2.422 203 G HA2 -0.063 3.899 3.960 0.004 0.000 0.218 203 G HA3 -0.063 3.899 3.960 0.004 0.000 0.218 203 G C 1.495 176.554 174.900 0.265 0.000 1.140 203 G CA 0.924 46.246 45.100 0.372 0.000 0.775 203 G HN 0.452 nan 8.290 nan 0.000 0.545 204 L N 0.250 121.547 121.223 0.124 0.000 2.109 204 L HA -0.017 4.326 4.340 0.004 0.000 0.207 204 L C 2.909 179.904 176.870 0.208 0.000 1.086 204 L CA 0.217 55.125 54.840 0.115 0.000 0.760 204 L CB -0.577 41.544 42.059 0.104 0.000 0.910 204 L HN 0.043 nan 8.230 nan 0.000 0.437 205 V N 0.627 120.693 119.914 0.253 0.000 2.287 205 V HA -0.315 3.808 4.120 0.004 0.000 0.248 205 V C 2.845 179.105 176.094 0.277 0.000 1.053 205 V CA 1.953 64.445 62.300 0.320 0.000 1.027 205 V CB -0.944 31.095 31.823 0.361 0.000 0.646 205 V HN 0.485 nan 8.190 nan 0.000 0.447 206 A N -0.126 122.864 122.820 0.284 0.000 1.933 206 A HA -0.068 4.255 4.320 0.004 0.000 0.218 206 A C 2.241 179.882 177.584 0.094 0.000 1.175 206 A CA 1.938 53.981 52.037 0.011 0.000 0.628 206 A CB -0.598 18.391 19.000 -0.017 0.000 0.814 206 A HN 0.616 nan 8.150 nan 0.000 0.444 207 A N -1.905 121.046 122.820 0.217 0.000 2.238 207 A HA 0.411 4.734 4.320 0.004 0.000 0.208 207 A C 1.789 179.438 177.584 0.108 0.000 1.177 207 A CA 1.173 53.320 52.037 0.182 0.000 0.804 207 A CB -0.923 18.152 19.000 0.125 0.000 0.823 207 A HN 1.891 nan 8.150 nan 0.000 0.482 208 G N -1.052 107.815 108.800 0.112 0.000 2.143 208 G HA2 -0.267 3.695 3.960 0.004 0.000 0.248 208 G HA3 -0.267 3.695 3.960 0.004 0.000 0.248 208 G C 0.687 175.645 174.900 0.097 0.000 0.991 208 G CA 0.597 45.756 45.100 0.098 0.000 0.689 208 G HN 0.482 nan 8.290 nan 0.000 0.522 209 L N -0.753 120.538 121.223 0.112 0.000 2.354 209 L HA 0.296 4.638 4.340 0.004 0.000 0.212 209 L C 1.277 178.226 176.870 0.133 0.000 1.091 209 L CA 0.200 55.094 54.840 0.090 0.000 0.828 209 L CB 0.063 42.156 42.059 0.057 0.000 0.973 209 L HN 0.390 nan 8.230 nan 0.000 0.461 210 H N 0.740 119.871 119.070 0.101 0.000 2.524 210 H HA 0.362 4.921 4.556 0.004 0.000 0.353 210 H C -2.525 172.908 175.328 0.175 0.000 1.136 210 H CA -2.186 53.939 56.048 0.130 0.000 1.193 210 H CB 2.333 32.193 29.762 0.163 0.000 1.558 210 H HN -0.225 nan 8.280 nan 0.000 0.515 211 P HA -0.038 nan 4.420 nan 0.000 0.268 211 P C -0.256 177.394 177.300 0.583 0.000 1.205 211 P CA -0.075 63.203 63.100 0.297 0.000 0.771 211 P CB 0.521 32.325 31.700 0.173 0.000 0.858 212 N N 3.980 122.919 118.700 0.398 0.000 2.442 212 N HA 0.072 4.815 4.740 0.004 0.000 0.265 212 N C -1.458 174.208 175.510 0.261 0.000 1.138 212 N CA -2.111 51.132 53.050 0.320 0.000 0.956 212 N CB 0.336 38.950 38.487 0.212 0.000 1.067 212 N HN 0.225 nan 8.380 nan 0.000 0.474 213 P HA -0.070 nan 4.420 nan 0.000 0.229 213 P C 1.263 178.470 177.300 -0.155 0.000 1.160 213 P CA 0.445 63.297 63.100 -0.413 0.000 0.777 213 P CB 0.443 31.511 31.700 -1.054 0.000 0.814 214 V N 1.173 121.032 119.914 -0.091 0.000 2.469 214 V HA -0.230 3.892 4.120 0.004 0.000 0.251 214 V C 2.654 178.700 176.094 -0.079 0.000 1.064 214 V CA 1.896 64.155 62.300 -0.068 0.000 1.066 214 V CB -1.298 30.513 31.823 -0.021 0.000 0.667 214 V HN 0.217 nan 8.190 nan 0.000 0.461 215 E N -1.172 118.960 120.200 -0.114 0.000 2.219 215 E HA -0.235 4.118 4.350 0.004 0.000 0.198 215 E C 1.709 178.018 176.600 -0.484 0.000 0.998 215 E CA 1.763 57.964 56.400 -0.331 0.000 0.818 215 E CB 0.035 29.452 29.700 -0.472 0.000 0.741 215 E HN 0.799 nan 8.360 nan 0.000 0.477 216 Y N -1.643 118.672 120.300 0.025 0.000 2.512 216 Y HA 0.386 4.938 4.550 0.004 0.000 0.268 216 Y C 0.521 176.423 175.900 0.002 0.000 1.102 216 Y CA 0.068 58.190 58.100 0.037 0.000 1.261 216 Y CB 0.326 38.848 38.460 0.103 0.000 1.250 216 Y HN -0.061 nan 8.280 nan 0.000 0.506 217 A N 0.745 123.617 122.820 0.085 0.000 2.340 217 A HA 0.169 4.492 4.320 0.004 0.000 0.268 217 A C 0.833 178.390 177.584 -0.046 0.000 1.100 217 A CA -0.104 51.940 52.037 0.011 0.000 0.803 217 A CB 0.227 19.180 19.000 -0.079 0.000 1.043 217 A HN 0.339 nan 8.150 nan 0.000 0.488 218 D N 0.277 120.615 120.400 -0.103 0.000 2.144 218 D HA -0.011 4.632 4.640 0.004 0.000 0.200 218 D C -0.494 175.400 176.300 -0.676 0.000 0.978 218 D CA 1.741 55.522 54.000 -0.366 0.000 0.833 218 D CB -0.000 40.458 40.800 -0.569 0.000 0.961 218 D HN 0.507 nan 8.370 nan 0.000 0.470 219 F N -0.232 119.659 119.950 -0.099 0.000 2.569 219 F HA 0.363 4.892 4.527 0.004 0.000 0.312 219 F C -0.362 175.348 175.800 -0.149 0.000 1.109 219 F CA -1.051 56.870 58.000 -0.132 0.000 0.919 219 F CB 2.130 41.012 39.000 -0.197 0.000 1.211 219 F HN -0.439 nan 8.300 nan 0.000 0.446 220 V N 1.719 121.640 119.914 0.010 0.000 2.487 220 V HA 0.642 4.764 4.120 0.004 0.000 0.298 220 V C -0.311 175.702 176.094 -0.134 0.000 1.028 220 V CA -0.730 61.501 62.300 -0.116 0.000 0.860 220 V CB 1.998 33.698 31.823 -0.205 0.000 0.991 220 V HN 0.878 nan 8.190 nan 0.000 0.427 221 T N 0.682 115.141 114.554 -0.158 0.000 2.918 221 T HA 0.821 5.173 4.350 0.004 0.000 0.286 221 T C -0.345 174.238 174.700 -0.195 0.000 1.026 221 T CA -0.671 61.327 62.100 -0.171 0.000 1.031 221 T CB 2.100 70.861 68.868 -0.179 0.000 1.046 221 T HN 0.719 nan 8.240 nan 0.000 0.479 222 T N 0.629 115.073 114.554 -0.184 0.000 2.821 222 T HA 0.630 4.982 4.350 0.004 0.000 0.306 222 T C -0.390 174.230 174.700 -0.134 0.000 1.313 222 T CA -0.428 61.560 62.100 -0.187 0.000 1.012 222 T CB 1.491 70.210 68.868 -0.248 0.000 1.298 222 T HN 1.149 nan 8.240 nan 0.000 0.502 223 T N 0.062 114.516 114.554 -0.167 0.000 2.874 223 T HA 0.403 4.756 4.350 0.004 0.000 0.281 223 T C 1.498 176.167 174.700 -0.052 0.000 0.994 223 T CA 0.192 62.206 62.100 -0.142 0.000 1.015 223 T CB 0.910 69.500 68.868 -0.464 0.000 1.028 223 T HN 0.769 nan 8.240 nan 0.000 0.523 224 T N -2.502 112.110 114.554 0.097 0.000 3.057 224 T HA 0.070 4.422 4.350 0.004 0.000 0.254 224 T C 0.987 175.805 174.700 0.197 0.000 1.094 224 T CA 0.011 62.228 62.100 0.194 0.000 1.088 224 T CB -0.520 68.472 68.868 0.206 0.000 0.934 224 T HN 0.906 nan 8.240 nan 0.000 0.497 225 H N 0.980 120.082 119.070 0.052 0.000 2.497 225 H HA 0.662 5.220 4.556 0.004 0.000 0.348 225 H C 0.306 175.662 175.328 0.046 0.000 1.335 225 H CA -0.518 55.558 56.048 0.047 0.000 1.395 225 H CB 0.892 30.664 29.762 0.017 0.000 1.658 225 H HN 0.177 nan 8.280 nan 0.000 0.613 226 K N -1.850 118.588 120.400 0.063 0.000 7.852 226 K HA -0.211 4.111 4.320 0.004 0.000 0.216 226 K C 1.481 178.114 176.600 0.055 0.000 1.609 226 K CA 0.920 57.207 56.287 0.001 0.000 0.923 226 K CB -1.848 30.571 32.500 -0.134 0.000 0.515 226 K HN 0.769 nan 8.250 nan 0.000 0.421 227 T N 0.254 114.809 114.554 0.001 0.000 2.881 227 T HA -0.108 4.244 4.350 0.004 0.000 0.270 227 T C 1.706 176.551 174.700 0.242 0.000 1.068 227 T CA 1.699 63.812 62.100 0.022 0.000 1.131 227 T CB -0.087 68.667 68.868 -0.189 0.000 0.871 227 T HN 0.308 nan 8.240 nan 0.000 0.479 228 L N 1.075 122.440 121.223 0.236 0.000 2.456 228 L HA 0.314 4.656 4.340 0.004 0.000 0.224 228 L C 1.727 178.800 176.870 0.339 0.000 1.148 228 L CA 1.041 56.089 54.840 0.347 0.000 0.825 228 L CB -1.151 41.074 42.059 0.275 0.000 0.937 228 L HN 0.454 nan 8.230 nan 0.000 0.450 229 R N -1.343 119.321 120.500 0.273 0.000 3.651 229 R HA -0.161 4.182 4.340 0.004 0.000 0.292 229 R C 0.556 176.958 176.300 0.171 0.000 1.161 229 R CA 0.442 56.680 56.100 0.231 0.000 0.787 229 R CB -1.720 28.748 30.300 0.280 0.000 1.249 229 R HN 0.554 nan 8.270 nan 0.000 0.476 230 G N -0.021 108.876 108.800 0.162 0.000 2.795 230 G HA2 0.677 4.639 3.960 0.004 0.000 0.267 230 G HA3 0.677 4.639 3.960 0.004 0.000 0.267 230 G C -2.590 172.363 174.900 0.090 0.000 1.362 230 G CA -0.926 44.230 45.100 0.093 0.000 1.048 230 G HN 0.108 nan 8.290 nan 0.000 0.547 231 P HA 0.193 nan 4.420 nan 0.000 0.274 231 P C -0.595 176.711 177.300 0.010 0.000 1.246 231 P CA -0.361 62.734 63.100 -0.009 0.000 0.795 231 P CB 0.870 32.530 31.700 -0.066 0.000 1.006 232 R N 0.464 120.892 120.500 -0.120 0.000 2.401 232 R HA 0.573 4.916 4.340 0.004 0.000 0.299 232 R C 0.815 177.081 176.300 -0.058 0.000 1.064 232 R CA 0.242 56.173 56.100 -0.282 0.000 1.000 232 R CB -0.136 29.870 30.300 -0.490 0.000 0.973 232 R HN 0.819 nan 8.270 nan 0.000 0.438 233 G N 0.577 109.442 108.800 0.108 0.000 2.315 233 G HA2 0.408 4.371 3.960 0.004 0.000 0.294 233 G HA3 0.408 4.371 3.960 0.004 0.000 0.294 233 G C -1.322 173.649 174.900 0.119 0.000 1.300 233 G CA -0.400 44.750 45.100 0.082 0.000 0.843 233 G HN 0.713 nan 8.290 nan 0.000 0.527 234 G N -1.449 107.385 108.800 0.057 0.000 2.788 234 G HA2 0.861 4.824 3.960 0.004 0.000 0.293 234 G HA3 0.861 4.824 3.960 0.004 0.000 0.293 234 G C -0.790 174.121 174.900 0.019 0.000 1.305 234 G CA -0.299 44.816 45.100 0.024 0.000 1.005 234 G HN 1.301 nan 8.290 nan 0.000 0.496 235 M N -0.406 119.185 119.600 -0.016 0.000 2.490 235 M HA 0.613 5.096 4.480 0.004 0.000 0.286 235 M C -2.147 174.110 176.300 -0.070 0.000 1.185 235 M CA -0.604 54.686 55.300 -0.016 0.000 0.912 235 M CB 2.158 34.772 32.600 0.023 0.000 1.744 235 M HN 0.397 nan 8.290 nan 0.000 0.494 236 I N 4.390 124.924 120.570 -0.061 0.000 2.509 236 I HA 0.513 4.685 4.170 0.004 0.000 0.293 236 I C -1.296 174.786 176.117 -0.059 0.000 1.020 236 I CA -0.726 60.539 61.300 -0.058 0.000 1.088 236 I CB 2.006 39.997 38.000 -0.015 0.000 1.267 236 I HN 0.589 nan 8.210 nan 0.000 0.430 237 L N 6.209 127.395 121.223 -0.061 0.000 2.346 237 L HA 0.778 5.120 4.340 0.004 0.000 0.276 237 L C -0.612 176.277 176.870 0.031 0.000 1.006 237 L CA -0.620 54.190 54.840 -0.050 0.000 0.817 237 L CB 1.811 43.799 42.059 -0.118 0.000 1.272 237 L HN 0.778 nan 8.230 nan 0.000 0.421 238 C N -0.125 119.224 119.300 0.080 0.000 3.311 238 C HA 0.507 4.969 4.460 0.004 0.000 0.325 238 C C -0.465 174.579 174.990 0.090 0.000 1.352 238 C CA -1.447 57.630 59.018 0.098 0.000 1.308 238 C CB 1.680 29.559 27.740 0.232 0.000 1.619 238 C HN 0.845 nan 8.230 nan 0.000 0.469 239 K N 0.752 121.186 120.400 0.057 0.000 2.380 239 K HA 0.119 4.442 4.320 0.004 0.000 0.267 239 K C 0.922 177.505 176.600 -0.029 0.000 0.990 239 K CA 0.265 56.552 56.287 -0.000 0.000 0.946 239 K CB 0.637 33.100 32.500 -0.063 0.000 0.937 239 K HN 0.803 nan 8.250 nan 0.000 0.491 240 E N 2.006 122.160 120.200 -0.078 0.000 2.118 240 E HA -0.234 4.118 4.350 0.004 0.000 0.195 240 E C 1.567 178.050 176.600 -0.195 0.000 0.992 240 E CA 1.760 58.099 56.400 -0.102 0.000 0.804 240 E CB 0.091 29.741 29.700 -0.084 0.000 0.741 240 E HN 0.653 nan 8.360 nan 0.000 0.458 241 E N -0.863 119.141 120.200 -0.327 0.000 2.265 241 E HA -0.231 4.122 4.350 0.004 0.000 0.196 241 E C 0.884 177.211 176.600 -0.454 0.000 0.996 241 E CA 1.106 57.239 56.400 -0.444 0.000 0.832 241 E CB -0.348 28.987 29.700 -0.608 0.000 0.756 241 E HN 0.453 nan 8.360 nan 0.000 0.491 242 Y N 1.593 121.848 120.300 -0.074 0.000 2.457 242 Y HA 0.165 4.717 4.550 0.004 0.000 0.263 242 Y C 2.138 178.011 175.900 -0.045 0.000 1.164 242 Y CA 0.235 58.333 58.100 -0.004 0.000 1.274 242 Y CB 0.155 38.669 38.460 0.091 0.000 1.097 242 Y HN 0.078 nan 8.280 nan 0.000 0.523 243 K N 1.121 121.469 120.400 -0.088 0.000 2.097 243 K HA -0.192 4.131 4.320 0.004 0.000 0.206 243 K C 1.500 177.928 176.600 -0.286 0.000 1.049 243 K CA 1.649 57.704 56.287 -0.386 0.000 0.933 243 K CB -0.191 31.790 32.500 -0.866 0.000 0.717 243 K HN 0.195 nan 8.250 nan 0.000 0.442 244 K N 0.562 120.865 120.400 -0.163 0.000 2.025 244 K HA -0.106 4.216 4.320 0.004 0.000 0.207 244 K C 1.863 178.448 176.600 -0.025 0.000 1.049 244 K CA 1.717 57.946 56.287 -0.096 0.000 0.933 244 K CB -0.109 32.355 32.500 -0.059 0.000 0.714 244 K HN 0.244 nan 8.250 nan 0.000 0.438 245 D N 0.986 121.404 120.400 0.029 0.000 2.117 245 D HA -0.118 4.525 4.640 0.004 0.000 0.198 245 D C 1.937 178.274 176.300 0.062 0.000 0.982 245 D CA 0.830 54.869 54.000 0.065 0.000 0.828 245 D CB -0.074 40.800 40.800 0.123 0.000 0.967 245 D HN 0.040 nan 8.370 nan 0.000 0.464 246 I N 1.546 122.169 120.570 0.087 0.000 2.179 246 I HA -0.220 3.952 4.170 0.004 0.000 0.242 246 I C 1.682 177.837 176.117 0.063 0.000 1.088 246 I CA 1.384 62.734 61.300 0.082 0.000 1.357 246 I CB -0.802 37.292 38.000 0.156 0.000 1.051 246 I HN -0.056 nan 8.210 nan 0.000 0.409 247 D N 0.482 120.894 120.400 0.019 0.000 2.144 247 D HA -0.162 4.480 4.640 0.004 0.000 0.200 247 D C 2.209 178.604 176.300 0.158 0.000 0.978 247 D CA 0.975 54.974 54.000 -0.000 0.000 0.833 247 D CB -0.142 40.444 40.800 -0.356 0.000 0.961 247 D HN 0.257 nan 8.370 nan 0.000 0.470 248 K N -0.071 120.378 120.400 0.082 0.000 2.097 248 K HA -0.068 4.254 4.320 0.004 0.000 0.205 248 K C 1.833 178.442 176.600 0.015 0.000 1.050 248 K CA 1.120 57.442 56.287 0.060 0.000 0.938 248 K CB 0.109 32.625 32.500 0.027 0.000 0.718 248 K HN 0.033 nan 8.250 nan 0.000 0.442 249 T N 1.633 116.201 114.554 0.023 0.000 2.777 249 T HA -0.075 4.277 4.350 0.004 0.000 0.266 249 T C 1.745 176.441 174.700 -0.006 0.000 1.040 249 T CA 0.794 62.891 62.100 -0.005 0.000 1.141 249 T CB 0.017 68.879 68.868 -0.009 0.000 0.868 249 T HN 0.086 nan 8.240 nan 0.000 0.444 250 I N -0.229 120.369 120.570 0.047 0.000 2.163 250 I HA 0.083 4.255 4.170 0.004 0.000 0.240 250 I C 0.643 176.812 176.117 0.088 0.000 1.081 250 I CA 1.149 62.481 61.300 0.055 0.000 1.353 250 I CB -0.422 37.642 38.000 0.107 0.000 1.054 250 I HN 0.219 nan 8.210 nan 0.000 0.407 251 F N 3.219 123.176 119.950 0.011 0.000 2.562 251 F HA 0.456 4.985 4.527 0.004 0.000 0.319 251 F C -2.311 173.476 175.800 -0.022 0.000 1.154 251 F CA -2.213 55.733 58.000 -0.089 0.000 0.931 251 F CB 1.939 40.767 39.000 -0.287 0.000 1.198 251 F HN -0.218 nan 8.300 nan 0.000 0.444 252 P HA 0.204 nan 4.420 nan 0.000 0.266 252 P C 1.072 178.180 177.300 -0.320 0.000 1.381 252 P CA 0.399 62.941 63.100 -0.929 0.000 0.940 252 P CB 0.648 31.802 31.700 -0.910 0.000 1.435 253 G N 2.526 111.210 108.800 -0.194 0.000 2.545 253 G HA2 -0.228 3.734 3.960 0.004 0.000 0.217 253 G HA3 -0.228 3.734 3.960 0.004 0.000 0.217 253 G C 1.332 176.184 174.900 -0.080 0.000 1.218 253 G CA 1.240 46.277 45.100 -0.105 0.000 0.787 253 G HN 0.452 nan 8.290 nan 0.000 0.571 254 I N -3.652 116.878 120.570 -0.067 0.000 4.327 254 I HA 0.429 4.601 4.170 0.004 0.000 0.331 254 I C 0.202 176.301 176.117 -0.030 0.000 1.348 254 I CA -0.251 61.013 61.300 -0.060 0.000 1.152 254 I CB 0.505 38.449 38.000 -0.093 0.000 1.151 254 I HN 0.056 nan 8.210 nan 0.000 0.410 255 Q N 1.077 120.869 119.800 -0.013 0.000 2.458 255 Q HA 0.616 4.958 4.340 0.004 0.000 0.282 255 Q C -0.057 176.020 176.000 0.128 0.000 1.106 255 Q CA -0.468 55.350 55.803 0.024 0.000 0.814 255 Q CB 2.699 31.356 28.738 -0.135 0.000 1.425 255 Q HN 0.240 nan 8.270 nan 0.000 0.437 256 G N -0.025 108.851 108.800 0.125 0.000 3.374 256 G HA2 0.456 4.418 3.960 0.004 0.000 0.200 256 G HA3 0.456 4.418 3.960 0.004 0.000 0.200 256 G C -0.049 174.732 174.900 -0.198 0.000 1.801 256 G CA -0.043 45.122 45.100 0.108 0.000 0.842 256 G HN 0.574 nan 8.290 nan 0.000 0.688 257 G N 1.351 109.945 108.800 -0.343 0.000 2.442 257 G HA2 0.506 4.469 3.960 0.004 0.000 0.249 257 G HA3 0.506 4.469 3.960 0.004 0.000 0.249 257 G C -2.170 172.588 174.900 -0.236 0.000 1.263 257 G CA -0.422 44.365 45.100 -0.521 0.000 0.846 257 G HN 0.410 nan 8.290 nan 0.000 0.555 258 P HA 0.246 nan 4.420 nan 0.000 0.278 258 P C -0.309 176.979 177.300 -0.020 0.000 1.258 258 P CA -0.606 62.430 63.100 -0.107 0.000 0.811 258 P CB 1.410 32.982 31.700 -0.214 0.000 1.063 259 L N 2.340 123.582 121.223 0.031 0.000 2.356 259 L HA 0.138 4.480 4.340 0.004 0.000 0.282 259 L C 1.655 178.453 176.870 -0.120 0.000 1.132 259 L CA -0.202 54.604 54.840 -0.057 0.000 0.923 259 L CB -0.088 41.839 42.059 -0.220 0.000 1.278 259 L HN 0.299 nan 8.230 nan 0.000 0.436 260 E N 1.540 121.768 120.200 0.047 0.000 2.150 260 E HA -0.195 4.158 4.350 0.004 0.000 0.193 260 E C 1.887 178.511 176.600 0.040 0.000 0.985 260 E CA 1.022 57.438 56.400 0.026 0.000 0.814 260 E CB 0.013 29.732 29.700 0.033 0.000 0.752 260 E HN 0.706 nan 8.360 nan 0.000 0.466 261 H N 0.055 119.098 119.070 -0.044 0.000 2.353 261 H HA -0.027 4.532 4.556 0.004 0.000 0.300 261 H C 2.150 177.446 175.328 -0.053 0.000 1.090 261 H CA 1.151 57.171 56.048 -0.046 0.000 1.327 261 H CB -0.997 28.737 29.762 -0.046 0.000 1.383 261 H HN -0.042 nan 8.280 nan 0.000 0.508 262 V N 1.612 121.197 119.914 -0.549 0.000 2.358 262 V HA -0.169 3.953 4.120 0.004 0.000 0.246 262 V C 2.997 178.964 176.094 -0.211 0.000 1.047 262 V CA 1.484 63.572 62.300 -0.354 0.000 1.035 262 V CB -0.582 31.017 31.823 -0.375 0.000 0.658 262 V HN 0.238 nan 8.190 nan 0.000 0.452 263 I N 0.700 121.163 120.570 -0.177 0.000 2.286 263 I HA -0.241 3.932 4.170 0.004 0.000 0.248 263 I C 2.638 178.673 176.117 -0.137 0.000 1.115 263 I CA 1.452 62.672 61.300 -0.134 0.000 1.392 263 I CB -0.526 37.424 38.000 -0.085 0.000 1.065 263 I HN 0.288 nan 8.210 nan 0.000 0.418 264 A N 0.678 123.440 122.820 -0.096 0.000 1.933 264 A HA -0.134 4.189 4.320 0.004 0.000 0.218 264 A C 2.542 180.053 177.584 -0.122 0.000 1.175 264 A CA 1.714 53.703 52.037 -0.080 0.000 0.628 264 A CB -0.727 18.255 19.000 -0.029 0.000 0.814 264 A HN 0.425 nan 8.150 nan 0.000 0.444 265 A N -0.050 122.691 122.820 -0.132 0.000 1.933 265 A HA -0.148 4.174 4.320 0.004 0.000 0.218 265 A C 2.082 179.514 177.584 -0.253 0.000 1.175 265 A CA 1.752 53.701 52.037 -0.147 0.000 0.628 265 A CB -0.396 18.536 19.000 -0.113 0.000 0.814 265 A HN 0.559 nan 8.150 nan 0.000 0.444 266 K N -0.157 120.029 120.400 -0.356 0.000 2.057 266 K HA -0.084 4.238 4.320 0.004 0.000 0.207 266 K C 2.338 178.320 176.600 -1.031 0.000 1.049 266 K CA 1.147 56.994 56.287 -0.734 0.000 0.931 266 K CB -0.388 31.718 32.500 -0.657 0.000 0.714 266 K HN 0.431 nan 8.250 nan 0.000 0.440 267 A N 1.206 123.700 122.820 -0.543 0.000 1.892 267 A HA -0.174 4.149 4.320 0.004 0.000 0.218 267 A C 2.426 179.895 177.584 -0.192 0.000 1.188 267 A CA 1.789 53.657 52.037 -0.283 0.000 0.631 267 A CB -0.880 18.057 19.000 -0.105 0.000 0.822 267 A HN 0.089 nan 8.150 nan 0.000 0.447 268 V N -0.275 119.536 119.914 -0.172 0.000 2.343 268 V HA -0.260 3.862 4.120 0.004 0.000 0.247 268 V C 3.056 179.097 176.094 -0.088 0.000 1.051 268 V CA 2.042 64.285 62.300 -0.096 0.000 1.036 268 V CB -1.238 30.541 31.823 -0.073 0.000 0.654 268 V HN 0.646 nan 8.190 nan 0.000 0.451 269 A N -0.303 122.426 122.820 -0.151 0.000 1.902 269 A HA -0.160 4.163 4.320 0.004 0.000 0.217 269 A C 2.025 179.626 177.584 0.030 0.000 1.181 269 A CA 1.712 53.703 52.037 -0.076 0.000 0.623 269 A CB -0.617 18.333 19.000 -0.083 0.000 0.818 269 A HN 0.458 nan 8.150 nan 0.000 0.443 270 F N 0.393 120.287 119.950 -0.095 0.000 2.146 270 F HA -0.003 4.526 4.527 0.004 0.000 0.298 270 F C 2.655 178.356 175.800 -0.166 0.000 1.096 270 F CA 0.348 58.267 58.000 -0.136 0.000 1.275 270 F CB -1.559 37.397 39.000 -0.075 0.000 1.008 270 F HN 0.263 nan 8.300 nan 0.000 0.480 271 G N -0.202 108.641 108.800 0.073 0.000 2.440 271 G HA2 -0.240 3.722 3.960 0.004 0.000 0.218 271 G HA3 -0.240 3.722 3.960 0.004 0.000 0.218 271 G C 1.608 176.484 174.900 -0.039 0.000 1.154 271 G CA 0.782 45.884 45.100 0.005 0.000 0.767 271 G HN 0.362 nan 8.290 nan 0.000 0.552 272 E N 0.498 120.667 120.200 -0.052 0.000 2.077 272 E HA -0.047 4.305 4.350 0.004 0.000 0.193 272 E C 2.839 179.320 176.600 -0.198 0.000 0.989 272 E CA 0.822 57.186 56.400 -0.061 0.000 0.800 272 E CB -0.185 29.503 29.700 -0.020 0.000 0.746 272 E HN 0.424 nan 8.360 nan 0.000 0.452 273 A N 0.702 123.235 122.820 -0.478 0.000 2.067 273 A HA -0.076 4.246 4.320 0.004 0.000 0.219 273 A C 2.020 179.323 177.584 -0.469 0.000 1.158 273 A CA 0.715 52.078 52.037 -1.123 0.000 0.661 273 A CB -0.328 17.999 19.000 -1.122 0.000 0.801 273 A HN 0.138 nan 8.150 nan 0.000 0.452 274 L N -0.274 120.813 121.223 -0.226 0.000 2.478 274 L HA 0.001 4.343 4.340 0.004 0.000 0.223 274 L C 0.577 177.433 176.870 -0.024 0.000 1.140 274 L CA 0.095 54.868 54.840 -0.113 0.000 0.842 274 L CB -0.209 41.799 42.059 -0.086 0.000 0.953 274 L HN 0.398 nan 8.230 nan 0.000 0.452 275 E N 0.153 120.361 120.200 0.013 0.000 2.383 275 E HA -0.013 4.339 4.350 0.004 0.000 0.264 275 E C 0.484 177.154 176.600 0.117 0.000 1.050 275 E CA -0.409 56.030 56.400 0.065 0.000 0.896 275 E CB 0.514 30.262 29.700 0.080 0.000 0.982 275 E HN 0.114 nan 8.360 nan 0.000 0.424 276 N N 2.018 120.773 118.700 0.090 0.000 2.223 276 N HA -0.175 4.568 4.740 0.004 0.000 0.185 276 N C 1.261 176.846 175.510 0.126 0.000 1.016 276 N CA 1.256 54.364 53.050 0.096 0.000 0.863 276 N CB -0.333 38.192 38.487 0.064 0.000 0.983 276 N HN 0.530 nan 8.380 nan 0.000 0.429 277 N N -0.151 118.630 118.700 0.135 0.000 2.512 277 N HA -0.104 4.639 4.740 0.004 0.000 0.183 277 N C 1.390 177.024 175.510 0.206 0.000 1.073 277 N CA 0.370 53.505 53.050 0.142 0.000 0.911 277 N CB -0.671 37.886 38.487 0.117 0.000 0.964 277 N HN 0.212 nan 8.380 nan 0.000 0.447 278 F N 1.022 121.033 119.950 0.102 0.000 2.234 278 F HA 0.131 4.661 4.527 0.004 0.000 0.296 278 F C 2.300 178.199 175.800 0.166 0.000 1.089 278 F CA 0.739 58.834 58.000 0.159 0.000 1.343 278 F CB 0.024 39.090 39.000 0.110 0.000 1.040 278 F HN 0.004 nan 8.300 nan 0.000 0.498 279 K N -0.311 120.202 120.400 0.189 0.000 2.057 279 K HA -0.153 4.169 4.320 0.004 0.000 0.207 279 K C 1.831 178.431 176.600 0.001 0.000 1.049 279 K CA 1.996 58.326 56.287 0.071 0.000 0.931 279 K CB -0.376 32.177 32.500 0.089 0.000 0.714 279 K HN 0.187 nan 8.250 nan 0.000 0.440 280 T N 0.347 114.927 114.554 0.044 0.000 2.788 280 T HA -0.189 4.164 4.350 0.004 0.000 0.268 280 T C 1.454 176.164 174.700 0.016 0.000 1.044 280 T CA 1.477 63.596 62.100 0.032 0.000 1.139 280 T CB -0.454 68.452 68.868 0.063 0.000 0.867 280 T HN 0.412 nan 8.240 nan 0.000 0.454 281 Y N 2.147 122.384 120.300 -0.105 0.000 2.145 281 Y HA -0.150 4.402 4.550 0.004 0.000 0.286 281 Y C 2.474 178.255 175.900 -0.199 0.000 1.145 281 Y CA 1.269 59.279 58.100 -0.149 0.000 1.148 281 Y CB -0.466 37.870 38.460 -0.206 0.000 0.981 281 Y HN 0.036 nan 8.280 nan 0.000 0.507 282 Q N 0.537 119.987 119.800 -0.584 0.000 2.167 282 Q HA -0.189 4.153 4.340 0.004 0.000 0.202 282 Q C 2.200 177.990 176.000 -0.350 0.000 0.970 282 Q CA 1.722 57.139 55.803 -0.644 0.000 0.855 282 Q CB -0.387 28.079 28.738 -0.453 0.000 0.911 282 Q HN 0.707 nan 8.270 nan 0.000 0.438 283 Q N 0.292 119.967 119.800 -0.208 0.000 2.096 283 Q HA -0.241 4.101 4.340 0.004 0.000 0.204 283 Q C 2.106 178.027 176.000 -0.132 0.000 0.982 283 Q CA 1.624 57.352 55.803 -0.124 0.000 0.850 283 Q CB -0.063 28.638 28.738 -0.062 0.000 0.901 283 Q HN 0.229 nan 8.270 nan 0.000 0.422 284 Q N 0.321 120.036 119.800 -0.142 0.000 2.079 284 Q HA -0.119 4.223 4.340 0.004 0.000 0.200 284 Q C 1.960 177.865 176.000 -0.158 0.000 0.974 284 Q CA 1.270 57.014 55.803 -0.098 0.000 0.840 284 Q CB -0.183 28.538 28.738 -0.029 0.000 0.898 284 Q HN 0.203 nan 8.270 nan 0.000 0.430 285 V N -0.496 119.232 119.914 -0.310 0.000 2.278 285 V HA -0.296 3.826 4.120 0.004 0.000 0.251 285 V C 2.195 178.153 176.094 -0.226 0.000 1.062 285 V CA 1.912 64.017 62.300 -0.325 0.000 1.038 285 V CB -0.629 30.875 31.823 -0.533 0.000 0.646 285 V HN 0.285 nan 8.190 nan 0.000 0.447 286 V N -0.908 118.894 119.914 -0.186 0.000 2.488 286 V HA -0.152 3.970 4.120 0.004 0.000 0.246 286 V C 2.469 178.490 176.094 -0.123 0.000 1.046 286 V CA 1.585 63.810 62.300 -0.125 0.000 1.053 286 V CB -0.611 31.162 31.823 -0.084 0.000 0.679 286 V HN 0.446 nan 8.190 nan 0.000 0.458 287 K N 0.511 120.846 120.400 -0.108 0.000 2.063 287 K HA -0.198 4.125 4.320 0.004 0.000 0.208 287 K C 2.007 178.542 176.600 -0.109 0.000 1.048 287 K CA 1.544 57.783 56.287 -0.081 0.000 0.928 287 K CB -0.287 32.184 32.500 -0.048 0.000 0.713 287 K HN 0.414 nan 8.250 nan 0.000 0.442 288 N N 0.749 119.350 118.700 -0.165 0.000 2.120 288 N HA -0.135 4.608 4.740 0.004 0.000 0.188 288 N C 1.645 176.869 175.510 -0.476 0.000 1.024 288 N CA 1.379 54.248 53.050 -0.303 0.000 0.852 288 N CB -0.368 37.859 38.487 -0.434 0.000 1.003 288 N HN 0.224 nan 8.380 nan 0.000 0.424 289 A N 1.035 123.619 122.820 -0.393 0.000 1.930 289 A HA -0.111 4.212 4.320 0.004 0.000 0.217 289 A C 2.149 179.615 177.584 -0.196 0.000 1.175 289 A CA 1.314 53.160 52.037 -0.317 0.000 0.627 289 A CB -0.305 18.558 19.000 -0.229 0.000 0.815 289 A HN 0.227 nan 8.150 nan 0.000 0.443 290 K N -0.574 119.738 120.400 -0.146 0.000 2.057 290 K HA -0.031 4.291 4.320 0.004 0.000 0.206 290 K C 1.876 178.437 176.600 -0.065 0.000 1.050 290 K CA 1.246 57.478 56.287 -0.091 0.000 0.935 290 K CB -0.316 32.142 32.500 -0.069 0.000 0.715 290 K HN 0.263 nan 8.250 nan 0.000 0.439 291 V N 1.709 121.586 119.914 -0.061 0.000 2.332 291 V HA -0.256 3.867 4.120 0.004 0.000 0.248 291 V C 2.179 178.277 176.094 0.006 0.000 1.055 291 V CA 1.589 63.884 62.300 -0.009 0.000 1.038 291 V CB -0.360 31.480 31.823 0.028 0.000 0.651 291 V HN 0.288 nan 8.190 nan 0.000 0.450 292 L N 0.738 121.938 121.223 -0.039 0.000 2.046 292 L HA -0.071 4.271 4.340 0.004 0.000 0.208 292 L C 2.415 179.276 176.870 -0.015 0.000 1.077 292 L CA 2.444 57.287 54.840 0.004 0.000 0.747 292 L CB -0.982 41.036 42.059 -0.067 0.000 0.896 292 L HN 0.216 nan 8.230 nan 0.000 0.432 293 A N -0.941 121.851 122.820 -0.047 0.000 1.902 293 A HA -0.156 4.166 4.320 0.004 0.000 0.217 293 A C 2.185 179.770 177.584 0.001 0.000 1.181 293 A CA 1.604 53.621 52.037 -0.033 0.000 0.623 293 A CB -0.560 18.409 19.000 -0.051 0.000 0.818 293 A HN 0.531 nan 8.150 nan 0.000 0.443 294 E N -0.119 120.082 120.200 0.002 0.000 2.072 294 E HA -0.106 4.246 4.350 0.004 0.000 0.191 294 E C 2.388 179.012 176.600 0.039 0.000 0.985 294 E CA 1.172 57.583 56.400 0.019 0.000 0.801 294 E CB -0.566 29.141 29.700 0.011 0.000 0.750 294 E HN 0.549 nan 8.360 nan 0.000 0.452 295 A N 1.228 124.073 122.820 0.042 0.000 1.940 295 A HA -0.154 4.168 4.320 0.004 0.000 0.219 295 A C 2.353 179.984 177.584 0.078 0.000 1.176 295 A CA 1.089 53.162 52.037 0.059 0.000 0.631 295 A CB -0.656 18.384 19.000 0.066 0.000 0.814 295 A HN 0.170 nan 8.150 nan 0.000 0.446 296 L N -0.870 120.391 121.223 0.065 0.000 2.109 296 L HA -0.118 4.224 4.340 0.004 0.000 0.207 296 L C 2.435 179.437 176.870 0.220 0.000 1.086 296 L CA 0.958 55.859 54.840 0.101 0.000 0.760 296 L CB -0.407 41.633 42.059 -0.032 0.000 0.910 296 L HN 0.371 nan 8.230 nan 0.000 0.437 297 I N 0.159 120.809 120.570 0.133 0.000 2.208 297 I HA -0.309 3.863 4.170 0.004 0.000 0.245 297 I C 1.976 178.153 176.117 0.099 0.000 1.097 297 I CA 1.162 62.530 61.300 0.114 0.000 1.363 297 I CB -0.328 37.711 38.000 0.066 0.000 1.051 297 I HN 0.350 nan 8.210 nan 0.000 0.413 298 N N 0.515 119.267 118.700 0.087 0.000 2.459 298 N HA -0.120 4.622 4.740 0.004 0.000 0.181 298 N C 1.345 176.906 175.510 0.085 0.000 1.046 298 N CA 0.847 53.939 53.050 0.070 0.000 0.904 298 N CB -0.131 38.390 38.487 0.057 0.000 0.964 298 N HN 0.382 nan 8.380 nan 0.000 0.444 299 E N -0.446 119.841 120.200 0.145 0.000 2.479 299 E HA 0.148 4.501 4.350 0.004 0.000 0.193 299 E C 0.711 177.374 176.600 0.105 0.000 1.049 299 E CA 0.032 56.535 56.400 0.171 0.000 0.870 299 E CB 0.191 30.066 29.700 0.291 0.000 0.944 299 E HN 0.343 nan 8.360 nan 0.000 0.492 300 G N 1.226 110.067 108.800 0.068 0.000 2.131 300 G HA2 -0.242 3.720 3.960 0.004 0.000 0.201 300 G HA3 -0.242 3.720 3.960 0.004 0.000 0.201 300 G C -0.108 174.668 174.900 -0.207 0.000 1.000 300 G CA -0.372 44.677 45.100 -0.085 0.000 0.680 300 G HN 0.156 nan 8.290 nan 0.000 0.514 301 F N 0.144 120.101 119.950 0.012 0.000 2.399 301 F HA 0.679 5.208 4.527 0.004 0.000 0.328 301 F C 1.026 176.831 175.800 0.008 0.000 1.084 301 F CA -0.831 57.176 58.000 0.011 0.000 1.053 301 F CB 1.102 40.111 39.000 0.013 0.000 1.209 301 F HN 0.030 nan 8.300 nan 0.000 0.502 302 R N 2.771 123.375 120.500 0.173 0.000 2.312 302 R HA 0.473 4.815 4.340 0.004 0.000 0.311 302 R C -1.195 175.173 176.300 0.113 0.000 1.004 302 R CA -0.593 55.571 56.100 0.106 0.000 0.902 302 R CB 0.563 30.902 30.300 0.065 0.000 1.073 302 R HN 0.473 nan 8.270 nan 0.000 0.457 303 I N 4.758 125.371 120.570 0.071 0.000 2.359 303 I HA 0.182 4.354 4.170 0.004 0.000 0.294 303 I C 0.312 176.444 176.117 0.026 0.000 0.987 303 I CA -0.843 60.480 61.300 0.039 0.000 1.225 303 I CB 1.620 39.630 38.000 0.015 0.000 1.366 303 I HN 0.382 nan 8.210 nan 0.000 0.466 304 V N 6.189 126.114 119.914 0.018 0.000 2.599 304 V HA 0.031 4.153 4.120 0.004 0.000 0.300 304 V C 1.260 177.359 176.094 0.008 0.000 1.034 304 V CA 1.063 63.377 62.300 0.023 0.000 1.115 304 V CB 0.647 32.483 31.823 0.020 0.000 0.934 304 V HN 1.157 nan 8.190 nan 0.000 0.485 305 S N 2.585 118.301 115.700 0.026 0.000 2.981 305 S HA -0.232 4.240 4.470 0.004 0.000 0.274 305 S C 1.367 175.968 174.600 0.001 0.000 1.297 305 S CA 1.257 59.467 58.200 0.016 0.000 1.266 305 S CB -1.923 61.275 63.200 -0.004 0.000 1.542 305 S HN 2.810 nan 8.310 nan 0.000 0.674 306 G N -0.647 108.155 108.800 0.004 0.000 2.179 306 G HA2 0.317 4.279 3.960 0.004 0.000 0.260 306 G HA3 0.317 4.279 3.960 0.004 0.000 0.260 306 G C 1.049 175.943 174.900 -0.010 0.000 0.977 306 G CA 0.620 45.722 45.100 0.003 0.000 0.641 306 G HN 2.620 nan 8.290 nan 0.000 0.533 307 G N -2.670 106.113 108.800 -0.029 0.000 2.367 307 G HA2 0.653 4.615 3.960 0.004 0.000 0.272 307 G HA3 0.653 4.615 3.960 0.004 0.000 0.272 307 G C -0.777 174.074 174.900 -0.082 0.000 1.271 307 G CA 0.795 45.867 45.100 -0.047 0.000 0.893 307 G HN 1.575 nan 8.290 nan 0.000 0.485 308 T N -1.060 113.439 114.554 -0.093 0.000 2.900 308 T HA 0.559 4.911 4.350 0.004 0.000 0.303 308 T C -0.785 173.852 174.700 -0.105 0.000 1.142 308 T CA -0.127 61.897 62.100 -0.126 0.000 1.007 308 T CB 1.873 70.654 68.868 -0.146 0.000 1.156 308 T HN 0.291 nan 8.240 nan 0.000 0.490 309 D N 1.932 122.263 120.400 -0.115 0.000 2.360 309 D HA 0.158 4.801 4.640 0.004 0.000 0.210 309 D C 0.704 176.979 176.300 -0.040 0.000 1.047 309 D CA 0.399 54.356 54.000 -0.072 0.000 0.854 309 D CB 0.416 41.178 40.800 -0.064 0.000 0.936 309 D HN 0.666 nan 8.370 nan 0.000 0.514 310 N N -0.815 117.850 118.700 -0.059 0.000 3.550 310 N HA -0.026 4.716 4.740 0.004 0.000 0.357 310 N C 0.881 176.378 175.510 -0.022 0.000 1.585 310 N CA -0.418 52.643 53.050 0.018 0.000 0.651 310 N CB -0.177 38.381 38.487 0.118 0.000 2.273 310 N HN -0.149 nan 8.380 nan 0.000 0.631 311 H N -0.880 118.126 119.070 -0.107 0.000 2.548 311 H HA 0.372 4.931 4.556 0.004 0.000 0.265 311 H C -0.194 175.054 175.328 -0.134 0.000 0.969 311 H CA -0.111 55.853 56.048 -0.140 0.000 1.155 311 H CB -0.125 29.567 29.762 -0.118 0.000 1.394 311 H HN 0.218 nan 8.280 nan 0.000 0.570 312 L N 1.637 122.525 121.223 -0.558 0.000 2.309 312 L HA 0.423 4.766 4.340 0.004 0.000 0.282 312 L C -0.588 176.125 176.870 -0.262 0.000 1.036 312 L CA -1.012 53.559 54.840 -0.449 0.000 0.806 312 L CB 2.461 44.200 42.059 -0.534 0.000 1.220 312 L HN -0.127 nan 8.230 nan 0.000 0.429 313 V N 2.570 122.368 119.914 -0.192 0.000 2.409 313 V HA 0.535 4.657 4.120 0.004 0.000 0.290 313 V C -0.016 176.014 176.094 -0.107 0.000 1.017 313 V CA -0.567 61.650 62.300 -0.138 0.000 0.841 313 V CB 1.612 33.364 31.823 -0.119 0.000 1.003 313 V HN 0.826 nan 8.190 nan 0.000 0.426 314 A N 5.285 128.051 122.820 -0.089 0.000 2.249 314 A HA 0.793 5.116 4.320 0.004 0.000 0.314 314 A C -0.488 177.080 177.584 -0.026 0.000 1.290 314 A CA -0.421 51.581 52.037 -0.058 0.000 0.893 314 A CB 0.872 19.841 19.000 -0.052 0.000 1.165 314 A HN 0.663 nan 8.150 nan 0.000 0.530 315 V N 2.880 122.785 119.914 -0.015 0.000 2.427 315 V HA 0.222 4.344 4.120 0.004 0.000 0.286 315 V C -0.141 175.988 176.094 0.060 0.000 1.034 315 V CA -0.571 61.742 62.300 0.022 0.000 0.893 315 V CB 1.654 33.464 31.823 -0.022 0.000 0.982 315 V HN 0.898 nan 8.190 nan 0.000 0.452 316 D N 4.140 124.596 120.400 0.092 0.000 2.483 316 D HA 0.188 4.831 4.640 0.004 0.000 0.220 316 D C 0.741 177.121 176.300 0.133 0.000 1.173 316 D CA -0.024 54.030 54.000 0.090 0.000 0.964 316 D CB 1.281 42.125 40.800 0.073 0.000 1.046 316 D HN 0.223 nan 8.370 nan 0.000 0.517 317 V N 3.717 123.713 119.914 0.137 0.000 2.591 317 V HA -0.135 3.987 4.120 0.004 0.000 0.249 317 V C 2.332 178.493 176.094 0.111 0.000 1.053 317 V CA 1.056 63.470 62.300 0.191 0.000 1.068 317 V CB -0.361 31.569 31.823 0.177 0.000 0.689 317 V HN 0.351 nan 8.190 nan 0.000 0.462 318 K N 1.689 122.133 120.400 0.074 0.000 2.002 318 K HA -0.088 4.234 4.320 0.004 0.000 0.209 318 K C 2.010 178.627 176.600 0.028 0.000 1.048 318 K CA 1.828 58.142 56.287 0.045 0.000 0.930 318 K CB -1.162 31.362 32.500 0.039 0.000 0.714 318 K HN 0.389 nan 8.250 nan 0.000 0.438 319 G N -1.046 107.773 108.800 0.033 0.000 2.598 319 G HA2 -0.107 3.855 3.960 0.004 0.000 0.215 319 G HA3 -0.107 3.855 3.960 0.004 0.000 0.215 319 G C 1.232 176.127 174.900 -0.007 0.000 1.131 319 G CA 0.867 45.977 45.100 0.017 0.000 0.785 319 G HN 0.340 nan 8.290 nan 0.000 0.539 320 S N -0.094 115.597 115.700 -0.016 0.000 2.517 320 S HA 0.125 4.598 4.470 0.004 0.000 0.228 320 S C 1.741 176.230 174.600 -0.186 0.000 1.060 320 S CA 0.783 58.913 58.200 -0.116 0.000 0.937 320 S CB 0.093 63.209 63.200 -0.140 0.000 0.840 320 S HN 0.572 nan 8.310 nan 0.000 0.546 321 I N -2.713 117.780 120.570 -0.128 0.000 4.310 321 I HA 0.594 4.767 4.170 0.004 0.000 0.328 321 I C 0.964 177.061 176.117 -0.034 0.000 1.406 321 I CA 0.102 61.332 61.300 -0.117 0.000 1.174 321 I CB 0.549 38.458 38.000 -0.151 0.000 1.279 321 I HN 0.350 nan 8.210 nan 0.000 0.471 322 G N 2.155 110.950 108.800 -0.009 0.000 2.179 322 G HA2 -0.228 3.735 3.960 0.004 0.000 0.260 322 G HA3 -0.228 3.735 3.960 0.004 0.000 0.260 322 G C 0.060 174.974 174.900 0.024 0.000 0.977 322 G CA 0.380 45.484 45.100 0.007 0.000 0.641 322 G HN 0.388 nan 8.290 nan 0.000 0.533 323 L N 1.551 122.800 121.223 0.042 0.000 2.399 323 L HA 0.538 4.880 4.340 0.004 0.000 0.266 323 L C 1.647 178.549 176.870 0.053 0.000 1.114 323 L CA -0.178 54.693 54.840 0.052 0.000 0.804 323 L CB 1.095 43.196 42.059 0.070 0.000 1.146 323 L HN 0.393 nan 8.230 nan 0.000 0.451 324 T N -1.262 113.320 114.554 0.047 0.000 2.766 324 T HA 0.140 4.492 4.350 0.004 0.000 0.295 324 T C 1.310 176.041 174.700 0.051 0.000 1.024 324 T CA -0.156 61.971 62.100 0.045 0.000 1.018 324 T CB 1.282 70.174 68.868 0.041 0.000 1.002 324 T HN 0.716 nan 8.240 nan 0.000 0.532 325 G N 0.127 108.954 108.800 0.046 0.000 2.440 325 G HA2 -0.237 3.725 3.960 0.004 0.000 0.218 325 G HA3 -0.237 3.725 3.960 0.004 0.000 0.218 325 G C 1.408 176.335 174.900 0.045 0.000 1.154 325 G CA 1.051 46.177 45.100 0.044 0.000 0.767 325 G HN 0.873 nan 8.290 nan 0.000 0.552 326 K N 0.457 120.886 120.400 0.048 0.000 2.026 326 K HA -0.112 4.210 4.320 0.004 0.000 0.208 326 K C 2.412 179.037 176.600 0.042 0.000 1.048 326 K CA 1.624 57.940 56.287 0.049 0.000 0.929 326 K CB -0.210 32.323 32.500 0.055 0.000 0.713 326 K HN 0.415 nan 8.250 nan 0.000 0.439 327 E N -0.067 120.159 120.200 0.043 0.000 2.058 327 E HA -0.213 4.139 4.350 0.004 0.000 0.194 327 E C 1.989 178.616 176.600 0.044 0.000 0.997 327 E CA 1.243 57.668 56.400 0.041 0.000 0.801 327 E CB -0.157 29.568 29.700 0.042 0.000 0.746 327 E HN 0.463 nan 8.360 nan 0.000 0.450 328 A N 1.344 124.194 122.820 0.050 0.000 1.902 328 A HA -0.267 4.055 4.320 0.004 0.000 0.217 328 A C 2.084 179.690 177.584 0.036 0.000 1.181 328 A CA 1.731 53.799 52.037 0.052 0.000 0.623 328 A CB -0.536 18.501 19.000 0.062 0.000 0.818 328 A HN 0.313 nan 8.150 nan 0.000 0.443 329 E N 0.068 120.287 120.200 0.033 0.000 2.085 329 E HA -0.261 4.092 4.350 0.004 0.000 0.194 329 E C 1.854 178.470 176.600 0.026 0.000 0.994 329 E CA 1.658 58.074 56.400 0.027 0.000 0.801 329 E CB -0.192 29.526 29.700 0.029 0.000 0.743 329 E HN 0.754 nan 8.360 nan 0.000 0.453 330 E N -0.406 119.811 120.200 0.029 0.000 2.072 330 E HA -0.128 4.225 4.350 0.004 0.000 0.191 330 E C 2.192 178.808 176.600 0.026 0.000 0.985 330 E CA 1.555 57.971 56.400 0.026 0.000 0.801 330 E CB -0.046 29.669 29.700 0.026 0.000 0.750 330 E HN 0.265 nan 8.360 nan 0.000 0.452 331 T N 1.794 116.366 114.554 0.030 0.000 2.674 331 T HA -0.121 4.231 4.350 0.004 0.000 0.265 331 T C 1.988 176.706 174.700 0.028 0.000 1.039 331 T CA 0.836 62.955 62.100 0.032 0.000 1.150 331 T CB -0.239 68.653 68.868 0.040 0.000 0.864 331 T HN 0.073 nan 8.240 nan 0.000 0.427 332 L N 0.770 122.009 121.223 0.026 0.000 2.042 332 L HA -0.162 4.180 4.340 0.004 0.000 0.210 332 L C 2.551 179.434 176.870 0.022 0.000 1.076 332 L CA 1.679 56.532 54.840 0.021 0.000 0.749 332 L CB -0.639 41.428 42.059 0.014 0.000 0.893 332 L HN 0.298 nan 8.230 nan 0.000 0.432 333 D N -0.207 120.206 120.400 0.021 0.000 2.158 333 D HA -0.217 4.425 4.640 0.004 0.000 0.197 333 D C 2.235 178.547 176.300 0.020 0.000 0.995 333 D CA 1.472 55.485 54.000 0.021 0.000 0.846 333 D CB 0.130 40.942 40.800 0.020 0.000 0.941 333 D HN 0.306 nan 8.370 nan 0.000 0.456 334 S N -0.731 114.982 115.700 0.021 0.000 2.481 334 S HA -0.107 4.365 4.470 0.004 0.000 0.231 334 S C 1.902 176.513 174.600 0.020 0.000 0.996 334 S CA 0.991 59.203 58.200 0.020 0.000 0.942 334 S CB -0.147 63.065 63.200 0.020 0.000 0.768 334 S HN 0.276 nan 8.310 nan 0.000 0.520 335 V N -2.903 117.024 119.914 0.021 0.000 3.621 335 V HA 0.693 4.816 4.120 0.004 0.000 0.285 335 V C 1.334 177.442 176.094 0.023 0.000 1.346 335 V CA 0.247 62.560 62.300 0.022 0.000 1.104 335 V CB -0.648 31.189 31.823 0.023 0.000 0.913 335 V HN 0.795 nan 8.190 nan 0.000 0.432 336 G N 0.801 109.614 108.800 0.023 0.000 2.138 336 G HA2 -0.150 3.813 3.960 0.004 0.000 0.193 336 G HA3 -0.150 3.813 3.960 0.004 0.000 0.193 336 G C -0.280 174.637 174.900 0.029 0.000 0.998 336 G CA 0.049 45.164 45.100 0.025 0.000 0.668 336 G HN 0.567 nan 8.290 nan 0.000 0.516 337 I N 2.050 122.636 120.570 0.027 0.000 2.389 337 I HA 0.412 4.584 4.170 0.004 0.000 0.288 337 I C 0.076 176.206 176.117 0.022 0.000 0.999 337 I CA -0.669 60.647 61.300 0.026 0.000 1.129 337 I CB 1.955 39.970 38.000 0.026 0.000 1.288 337 I HN 0.047 nan 8.210 nan 0.000 0.444 338 T N 5.001 119.567 114.554 0.021 0.000 2.795 338 T HA 0.591 4.944 4.350 0.004 0.000 0.282 338 T C -0.283 174.426 174.700 0.015 0.000 0.980 338 T CA -0.589 61.522 62.100 0.019 0.000 1.012 338 T CB 1.190 70.070 68.868 0.020 0.000 0.936 338 T HN 0.826 nan 8.240 nan 0.000 0.457 339 C N 1.629 120.938 119.300 0.014 0.000 3.314 339 C HA 0.711 5.173 4.460 0.004 0.000 0.344 339 C C -1.494 173.505 174.990 0.015 0.000 1.461 339 C CA -1.204 57.821 59.018 0.011 0.000 1.249 339 C CB 1.176 28.919 27.740 0.004 0.000 1.632 339 C HN 0.747 nan 8.230 nan 0.000 0.452 340 N N 1.337 120.045 118.700 0.013 0.000 2.362 340 N HA 0.388 5.130 4.740 0.004 0.000 0.298 340 N C -0.787 174.734 175.510 0.018 0.000 1.048 340 N CA -0.418 52.644 53.050 0.021 0.000 0.858 340 N CB 1.965 40.467 38.487 0.025 0.000 1.218 340 N HN 0.847 nan 8.380 nan 0.000 0.488 341 K N 0.583 121.000 120.400 0.029 0.000 2.336 341 K HA 0.104 4.426 4.320 0.004 0.000 0.262 341 K C -0.521 176.092 176.600 0.022 0.000 0.992 341 K CA -0.117 56.188 56.287 0.030 0.000 0.927 341 K CB 0.428 32.955 32.500 0.045 0.000 0.956 341 K HN 0.497 nan 8.250 nan 0.000 0.495 342 N N 0.250 118.957 118.700 0.012 0.000 2.455 342 N HA 0.104 4.847 4.740 0.004 0.000 0.285 342 N C -1.862 173.641 175.510 -0.012 0.000 1.080 342 N CA -0.441 52.607 53.050 -0.004 0.000 0.932 342 N CB 2.217 40.697 38.487 -0.012 0.000 1.610 342 N HN 0.577 nan 8.380 nan 0.000 0.493 343 T N 4.244 118.779 114.554 -0.031 0.000 2.751 343 T HA 0.253 4.605 4.350 0.004 0.000 0.290 343 T C 0.804 175.478 174.700 -0.043 0.000 0.919 343 T CA -0.230 61.842 62.100 -0.047 0.000 1.136 343 T CB -0.672 68.146 68.868 -0.084 0.000 0.875 343 T HN 0.475 nan 8.240 nan 0.000 0.532 344 I N 2.219 122.776 120.570 -0.022 0.000 2.945 344 I HA 0.472 4.644 4.170 0.004 0.000 0.292 344 I C -2.489 173.611 176.117 -0.029 0.000 1.093 344 I CA -2.892 58.404 61.300 -0.006 0.000 1.336 344 I CB -0.004 38.013 38.000 0.028 0.000 1.435 344 I HN 0.256 nan 8.210 nan 0.000 0.593 345 P HA 0.054 nan 4.420 nan 0.000 0.261 345 P C -0.766 176.572 177.300 0.063 0.000 1.183 345 P CA 0.441 63.497 63.100 -0.074 0.000 0.761 345 P CB -0.189 31.564 31.700 0.089 0.000 0.785 346 F N -0.324 119.622 119.950 -0.007 0.000 3.093 346 F HA -0.236 4.293 4.527 0.003 0.000 0.287 346 F C 0.901 176.695 175.800 -0.011 0.000 0.882 346 F CA 0.515 58.510 58.000 -0.009 0.000 1.063 346 F CB -2.138 36.859 39.000 -0.004 0.000 1.097 346 F HN 0.341 nan 8.300 nan 0.000 0.604 347 D N 1.315 121.744 120.400 0.048 0.000 2.493 347 D HA -0.017 4.625 4.640 0.004 0.000 0.240 347 D C 1.196 177.517 176.300 0.034 0.000 1.142 347 D CA 0.425 54.445 54.000 0.033 0.000 0.872 347 D CB 0.790 41.582 40.800 -0.013 0.000 1.173 347 D HN 0.405 nan 8.370 nan 0.000 0.467 348 Q N 1.968 121.792 119.800 0.039 0.000 2.376 348 Q HA -0.002 4.341 4.340 0.004 0.000 0.206 348 Q C 0.090 176.098 176.000 0.013 0.000 0.921 348 Q CA 0.382 56.202 55.803 0.029 0.000 0.911 348 Q CB 0.510 29.268 28.738 0.032 0.000 1.032 348 Q HN 0.540 nan 8.270 nan 0.000 0.510 349 E N 1.695 121.900 120.200 0.009 0.000 2.374 349 E HA 0.095 4.447 4.350 0.004 0.000 0.260 349 E C 0.146 176.737 176.600 -0.015 0.000 1.101 349 E CA -0.155 56.248 56.400 0.004 0.000 0.907 349 E CB 0.676 30.383 29.700 0.012 0.000 1.014 349 E HN -0.070 nan 8.360 nan 0.000 0.427 350 K N 1.634 122.028 120.400 -0.010 0.000 2.380 350 K HA 0.039 4.361 4.320 0.004 0.000 0.267 350 K C -1.735 174.812 176.600 -0.087 0.000 0.990 350 K CA -1.429 54.838 56.287 -0.032 0.000 0.946 350 K CB -0.405 32.099 32.500 0.007 0.000 0.937 350 K HN 0.181 nan 8.250 nan 0.000 0.491 351 P HA -0.049 nan 4.420 nan 0.000 0.228 351 P C 0.113 177.085 177.300 -0.545 0.000 1.151 351 P CA 1.081 63.939 63.100 -0.404 0.000 0.770 351 P CB 0.103 31.450 31.700 -0.587 0.000 0.786 352 F N -2.607 117.341 119.950 -0.003 0.000 2.698 352 F HA 0.179 4.708 4.527 0.003 0.000 0.304 352 F C 1.512 177.313 175.800 0.003 0.000 1.108 352 F CA -0.027 57.972 58.000 -0.001 0.000 1.263 352 F CB -0.068 38.931 39.000 -0.002 0.000 1.013 352 F HN -0.288 nan 8.300 nan 0.000 0.532 353 V N -1.602 118.377 119.914 0.108 0.000 2.950 353 V HA 0.166 4.288 4.120 0.004 0.000 0.231 353 V C 0.785 176.907 176.094 0.046 0.000 1.205 353 V CA 0.945 63.291 62.300 0.076 0.000 1.239 353 V CB 0.048 31.905 31.823 0.058 0.000 1.050 353 V HN 0.418 nan 8.190 nan 0.000 0.498 354 T N -1.079 113.485 114.554 0.017 0.000 0.541 354 T HA -0.248 4.104 4.350 0.004 0.000 0.774 354 T C 0.407 175.119 174.700 0.020 0.000 0.992 354 T CA 0.505 62.608 62.100 0.005 0.000 4.077 354 T CB -1.470 67.401 68.868 0.005 0.000 2.303 354 T HN 0.273 nan 8.240 nan 0.000 0.398 355 S N 0.564 116.276 115.700 0.019 0.000 2.511 355 S HA 0.495 4.967 4.470 0.004 0.000 0.214 355 S C 1.036 175.660 174.600 0.041 0.000 0.997 355 S CA 0.182 58.401 58.200 0.033 0.000 0.908 355 S CB 0.481 63.702 63.200 0.034 0.000 0.803 355 S HN 1.197 nan 8.310 nan 0.000 0.504 356 G N 1.460 110.279 108.800 0.030 0.000 2.537 356 G HA2 0.737 4.700 3.960 0.004 0.000 0.308 356 G HA3 0.737 4.700 3.960 0.004 0.000 0.308 356 G C -0.886 174.027 174.900 0.022 0.000 1.237 356 G CA -0.931 44.187 45.100 0.030 0.000 0.968 356 G HN 0.316 nan 8.290 nan 0.000 0.481 357 I N -2.030 118.548 120.570 0.013 0.000 2.646 357 I HA 0.827 5.000 4.170 0.004 0.000 0.299 357 I C -0.685 175.420 176.117 -0.020 0.000 1.036 357 I CA -1.382 59.917 61.300 -0.002 0.000 1.074 357 I CB 2.601 40.597 38.000 -0.006 0.000 1.258 357 I HN 0.462 nan 8.210 nan 0.000 0.430 358 R N 5.338 125.823 120.500 -0.026 0.000 2.343 358 R HA 0.736 5.078 4.340 0.004 0.000 0.320 358 R C -1.718 174.554 176.300 -0.046 0.000 0.956 358 R CA -0.470 55.601 56.100 -0.048 0.000 0.836 358 R CB 1.368 31.634 30.300 -0.056 0.000 1.151 358 R HN 0.788 nan 8.270 nan 0.000 0.450 359 L N 3.036 124.222 121.223 -0.061 0.000 2.334 359 L HA 0.770 5.112 4.340 0.004 0.000 0.273 359 L C 0.304 177.132 176.870 -0.069 0.000 1.013 359 L CA -1.119 53.694 54.840 -0.044 0.000 0.816 359 L CB 2.253 44.291 42.059 -0.034 0.000 1.278 359 L HN 0.814 nan 8.230 nan 0.000 0.431 360 G N -1.021 107.762 108.800 -0.029 0.000 2.638 360 G HA2 0.452 4.415 3.960 0.004 0.000 0.302 360 G HA3 0.452 4.415 3.960 0.004 0.000 0.302 360 G C 0.240 175.148 174.900 0.014 0.000 1.365 360 G CA -0.089 44.997 45.100 -0.023 0.000 0.987 360 G HN 0.640 nan 8.290 nan 0.000 0.495 361 T N -0.800 113.734 114.554 -0.033 0.000 3.081 361 T HA 0.182 4.535 4.350 0.004 0.000 0.250 361 T C -0.713 174.012 174.700 0.042 0.000 1.100 361 T CA 0.065 62.132 62.100 -0.054 0.000 1.038 361 T CB 0.033 68.666 68.868 -0.391 0.000 0.962 361 T HN 0.227 nan 8.240 nan 0.000 0.516 362 P HA 0.015 nan 4.420 nan 0.000 0.215 362 P C 1.819 179.221 177.300 0.171 0.000 1.153 362 P CA 1.573 64.733 63.100 0.100 0.000 0.853 362 P CB -0.278 31.473 31.700 0.084 0.000 0.788 363 A N -0.116 122.743 122.820 0.065 0.000 1.872 363 A HA -0.025 4.297 4.320 0.004 0.000 0.214 363 A C 2.333 180.004 177.584 0.144 0.000 1.187 363 A CA 1.942 53.991 52.037 0.020 0.000 0.614 363 A CB -1.600 17.236 19.000 -0.273 0.000 0.826 363 A HN 0.170 nan 8.150 nan 0.000 0.442 364 A N -0.865 121.935 122.820 -0.032 0.000 1.933 364 A HA -0.074 4.249 4.320 0.004 0.000 0.218 364 A C 2.264 179.741 177.584 -0.178 0.000 1.175 364 A CA 2.272 54.048 52.037 -0.435 0.000 0.628 364 A CB -1.216 17.256 19.000 -0.880 0.000 0.814 364 A HN 0.439 nan 8.150 nan 0.000 0.444 365 T N -0.315 114.325 114.554 0.144 0.000 2.777 365 T HA -0.115 4.238 4.350 0.004 0.000 0.266 365 T C 1.984 176.847 174.700 0.271 0.000 1.040 365 T CA 1.863 64.113 62.100 0.251 0.000 1.141 365 T CB -0.566 68.431 68.868 0.215 0.000 0.868 365 T HN 0.528 nan 8.240 nan 0.000 0.444 366 T N 2.418 117.151 114.554 0.298 0.000 2.759 366 T HA -0.145 4.207 4.350 0.004 0.000 0.269 366 T C 1.954 176.673 174.700 0.032 0.000 1.042 366 T CA 1.258 63.420 62.100 0.104 0.000 1.140 366 T CB -0.229 68.689 68.868 0.083 0.000 0.864 366 T HN 0.582 nan 8.240 nan 0.000 0.455 367 R N 0.840 121.353 120.500 0.022 0.000 2.313 367 R HA 0.283 4.625 4.340 0.004 0.000 0.199 367 R C 1.510 177.836 176.300 0.043 0.000 0.958 367 R CA 0.860 56.930 56.100 -0.049 0.000 1.047 367 R CB 0.057 30.266 30.300 -0.151 0.000 0.955 367 R HN 0.400 nan 8.270 nan 0.000 0.481 368 G N 0.151 108.955 108.800 0.007 0.000 2.227 368 G HA2 -0.175 3.788 3.960 0.004 0.000 0.168 368 G HA3 -0.175 3.788 3.960 0.004 0.000 0.168 368 G C -0.296 174.380 174.900 -0.372 0.000 1.006 368 G CA -0.619 44.454 45.100 -0.045 0.000 0.684 368 G HN 0.141 nan 8.290 nan 0.000 0.489 369 F N 2.975 122.504 119.950 -0.703 0.000 2.607 369 F HA 0.441 4.970 4.527 0.003 0.000 0.374 369 F C 1.122 176.844 175.800 -0.130 0.000 1.104 369 F CA -0.124 57.498 58.000 -0.631 0.000 1.296 369 F CB 0.677 39.407 39.000 -0.450 0.000 1.085 369 F HN 0.390 nan 8.300 nan 0.000 0.584 370 D N 0.948 121.390 120.400 0.071 0.000 2.666 370 D HA 0.266 4.908 4.640 0.004 0.000 0.252 370 D C 0.590 177.028 176.300 0.230 0.000 1.143 370 D CA -0.504 53.594 54.000 0.163 0.000 1.096 370 D CB 0.211 41.080 40.800 0.113 0.000 1.260 370 D HN 0.335 nan 8.370 nan 0.000 0.633 371 E N -0.403 119.895 120.200 0.164 0.000 2.077 371 E HA -0.162 4.191 4.350 0.004 0.000 0.193 371 E C 1.764 178.446 176.600 0.136 0.000 0.989 371 E CA 1.395 57.889 56.400 0.157 0.000 0.800 371 E CB -0.101 29.652 29.700 0.088 0.000 0.746 371 E HN 0.505 nan 8.360 nan 0.000 0.452 372 K N 0.478 120.928 120.400 0.084 0.000 2.063 372 K HA -0.160 4.162 4.320 0.004 0.000 0.208 372 K C 2.056 178.660 176.600 0.007 0.000 1.048 372 K CA 1.350 57.663 56.287 0.044 0.000 0.928 372 K CB -0.139 32.378 32.500 0.028 0.000 0.713 372 K HN 0.158 nan 8.250 nan 0.000 0.442 373 A N 0.183 122.978 122.820 -0.040 0.000 1.930 373 A HA -0.078 4.245 4.320 0.004 0.000 0.217 373 A C 1.858 179.322 177.584 -0.199 0.000 1.175 373 A CA 1.053 52.944 52.037 -0.244 0.000 0.627 373 A CB -0.621 18.008 19.000 -0.618 0.000 0.815 373 A HN 0.349 nan 8.150 nan 0.000 0.443 374 F N 0.609 120.589 119.950 0.051 0.000 2.259 374 F HA -0.056 4.474 4.527 0.004 0.000 0.298 374 F C 2.439 178.266 175.800 0.045 0.000 1.088 374 F CA 1.309 59.363 58.000 0.089 0.000 1.358 374 F CB -0.091 38.962 39.000 0.088 0.000 1.040 374 F HN 0.262 nan 8.300 nan 0.000 0.505 375 E N 0.063 120.369 120.200 0.178 0.000 2.085 375 E HA -0.275 4.077 4.350 0.004 0.000 0.194 375 E C 2.023 178.662 176.600 0.064 0.000 0.994 375 E CA 1.557 58.019 56.400 0.103 0.000 0.801 375 E CB -0.335 29.407 29.700 0.070 0.000 0.743 375 E HN 0.378 nan 8.360 nan 0.000 0.453 376 E N 1.128 121.342 120.200 0.023 0.000 2.077 376 E HA -0.128 4.224 4.350 0.004 0.000 0.193 376 E C 2.127 178.731 176.600 0.006 0.000 0.989 376 E CA 0.853 57.251 56.400 -0.005 0.000 0.800 376 E CB -0.197 29.473 29.700 -0.051 0.000 0.746 376 E HN 0.002 nan 8.360 nan 0.000 0.452 377 V N 1.112 121.029 119.914 0.005 0.000 2.282 377 V HA -0.341 3.781 4.120 0.004 0.000 0.249 377 V C 2.434 178.562 176.094 0.057 0.000 1.057 377 V CA 2.081 64.406 62.300 0.041 0.000 1.032 377 V CB -1.182 30.680 31.823 0.064 0.000 0.645 377 V HN 0.483 nan 8.190 nan 0.000 0.447 378 A N -0.330 122.538 122.820 0.080 0.000 1.908 378 A HA -0.273 4.049 4.320 0.004 0.000 0.218 378 A C 2.288 179.890 177.584 0.030 0.000 1.181 378 A CA 2.192 54.253 52.037 0.040 0.000 0.627 378 A CB -0.475 18.561 19.000 0.060 0.000 0.818 378 A HN 0.583 nan 8.150 nan 0.000 0.445 379 K N -0.588 119.839 120.400 0.045 0.000 2.097 379 K HA -0.004 4.319 4.320 0.004 0.000 0.205 379 K C 1.782 178.408 176.600 0.045 0.000 1.050 379 K CA 1.362 57.679 56.287 0.051 0.000 0.938 379 K CB -0.321 32.204 32.500 0.041 0.000 0.718 379 K HN 0.550 nan 8.250 nan 0.000 0.442 380 I N 0.936 121.525 120.570 0.031 0.000 2.202 380 I HA -0.268 3.905 4.170 0.004 0.000 0.242 380 I C 2.234 178.367 176.117 0.026 0.000 1.091 380 I CA 1.200 62.516 61.300 0.028 0.000 1.368 380 I CB -0.229 37.785 38.000 0.023 0.000 1.058 380 I HN 0.094 nan 8.210 nan 0.000 0.410 381 I N 0.012 120.584 120.570 0.002 0.000 2.163 381 I HA -0.342 3.830 4.170 0.004 0.000 0.243 381 I C 2.811 178.930 176.117 0.002 0.000 1.085 381 I CA 1.634 62.911 61.300 -0.038 0.000 1.347 381 I CB -0.326 37.593 38.000 -0.136 0.000 1.044 381 I HN 0.230 nan 8.210 nan 0.000 0.408 382 S N 0.857 116.588 115.700 0.051 0.000 2.356 382 S HA -0.198 4.274 4.470 0.004 0.000 0.223 382 S C 2.076 176.784 174.600 0.180 0.000 1.032 382 S CA 1.311 59.660 58.200 0.248 0.000 1.005 382 S CB -0.407 62.982 63.200 0.315 0.000 0.867 382 S HN 0.313 nan 8.310 nan 0.000 0.449 383 L N 1.882 123.169 121.223 0.107 0.000 1.997 383 L HA -0.072 4.271 4.340 0.004 0.000 0.216 383 L C 2.576 179.490 176.870 0.075 0.000 1.074 383 L CA 2.414 57.300 54.840 0.077 0.000 0.763 383 L CB -1.180 40.911 42.059 0.053 0.000 0.890 383 L HN 0.382 nan 8.230 nan 0.000 0.434 384 A N -1.062 121.799 122.820 0.068 0.000 1.898 384 A HA -0.093 4.229 4.320 0.004 0.000 0.216 384 A C 2.217 179.847 177.584 0.078 0.000 1.181 384 A CA 1.762 53.835 52.037 0.059 0.000 0.620 384 A CB -0.774 18.252 19.000 0.044 0.000 0.819 384 A HN 0.498 nan 8.150 nan 0.000 0.442 385 L N -1.024 120.268 121.223 0.116 0.000 2.179 385 L HA -0.063 4.280 4.340 0.004 0.000 0.208 385 L C 2.123 179.078 176.870 0.141 0.000 1.096 385 L CA 1.082 56.012 54.840 0.150 0.000 0.779 385 L CB -0.307 41.899 42.059 0.244 0.000 0.922 385 L HN 0.311 nan 8.230 nan 0.000 0.443 386 K N 0.114 120.597 120.400 0.139 0.000 2.459 386 K HA 0.055 4.377 4.320 0.004 0.000 0.193 386 K C 0.168 176.798 176.600 0.050 0.000 1.030 386 K CA 0.353 56.686 56.287 0.077 0.000 1.026 386 K CB 0.171 32.709 32.500 0.064 0.000 0.809 386 K HN 0.303 nan 8.250 nan 0.000 0.504 387 N N 0.304 119.036 118.700 0.055 0.000 2.628 387 N HA 0.000 4.743 4.740 0.004 0.000 0.299 387 N C 0.136 175.669 175.510 0.038 0.000 1.834 387 N CA 0.081 53.155 53.050 0.039 0.000 0.871 387 N CB 1.434 39.943 38.487 0.036 0.000 1.377 387 N HN 0.019 nan 8.380 nan 0.000 0.493 388 S N -0.192 115.532 115.700 0.041 0.000 2.507 388 S HA 0.003 4.476 4.470 0.004 0.000 0.235 388 S C 1.294 175.912 174.600 0.030 0.000 0.988 388 S CA 0.798 59.022 58.200 0.039 0.000 0.944 388 S CB 0.068 63.294 63.200 0.044 0.000 0.762 388 S HN 0.205 nan 8.310 nan 0.000 0.526 389 K N 0.834 121.249 120.400 0.026 0.000 2.373 389 K HA 0.214 4.537 4.320 0.004 0.000 0.202 389 K C -0.433 176.178 176.600 0.018 0.000 1.025 389 K CA -0.034 56.265 56.287 0.021 0.000 1.115 389 K CB 0.407 32.918 32.500 0.018 0.000 0.858 389 K HN 0.213 nan 8.250 nan 0.000 0.525 390 D N 1.344 121.756 120.400 0.020 0.000 2.443 390 D HA -0.003 4.640 4.640 0.004 0.000 0.221 390 D C 0.685 176.996 176.300 0.018 0.000 1.097 390 D CA 0.049 54.059 54.000 0.018 0.000 0.865 390 D CB 1.485 42.296 40.800 0.018 0.000 1.034 390 D HN -0.073 nan 8.370 nan 0.000 0.511 391 E N 3.253 123.462 120.200 0.015 0.000 2.153 391 E HA -0.218 4.135 4.350 0.004 0.000 0.194 391 E C 1.460 178.068 176.600 0.014 0.000 0.988 391 E CA 1.339 57.748 56.400 0.014 0.000 0.811 391 E CB 0.016 29.723 29.700 0.012 0.000 0.746 391 E HN 0.721 nan 8.360 nan 0.000 0.466 392 E N -0.215 119.992 120.200 0.013 0.000 2.106 392 E HA -0.206 4.146 4.350 0.004 0.000 0.192 392 E C 1.606 178.215 176.600 0.014 0.000 0.984 392 E CA 1.017 57.424 56.400 0.012 0.000 0.806 392 E CB 0.061 29.768 29.700 0.011 0.000 0.750 392 E HN 0.046 nan 8.360 nan 0.000 0.458 393 K N 0.581 120.991 120.400 0.017 0.000 2.062 393 K HA -0.071 4.252 4.320 0.004 0.000 0.205 393 K C 2.376 178.989 176.600 0.022 0.000 1.051 393 K CA 0.692 56.991 56.287 0.020 0.000 0.941 393 K CB -0.389 32.126 32.500 0.024 0.000 0.719 393 K HN 0.280 nan 8.250 nan 0.000 0.440 394 L N 1.175 122.411 121.223 0.022 0.000 2.042 394 L HA -0.242 4.100 4.340 0.004 0.000 0.210 394 L C 2.797 179.678 176.870 0.019 0.000 1.076 394 L CA 1.275 56.129 54.840 0.022 0.000 0.749 394 L CB -0.515 41.557 42.059 0.022 0.000 0.893 394 L HN 0.172 nan 8.230 nan 0.000 0.432 395 Q N 0.488 120.297 119.800 0.016 0.000 2.061 395 Q HA -0.251 4.091 4.340 0.004 0.000 0.204 395 Q C 2.143 178.150 176.000 0.012 0.000 0.984 395 Q CA 1.838 57.648 55.803 0.013 0.000 0.846 395 Q CB -0.213 28.532 28.738 0.011 0.000 0.902 395 Q HN 0.453 nan 8.270 nan 0.000 0.421 396 Q N -0.516 119.292 119.800 0.012 0.000 2.096 396 Q HA -0.159 4.183 4.340 0.004 0.000 0.204 396 Q C 2.075 178.083 176.000 0.013 0.000 0.982 396 Q CA 1.695 57.505 55.803 0.011 0.000 0.850 396 Q CB -0.412 28.334 28.738 0.013 0.000 0.901 396 Q HN 0.528 nan 8.270 nan 0.000 0.422 397 A N 1.453 124.284 122.820 0.017 0.000 1.892 397 A HA -0.282 4.040 4.320 0.004 0.000 0.218 397 A C 2.014 179.608 177.584 0.017 0.000 1.188 397 A CA 1.884 53.933 52.037 0.020 0.000 0.631 397 A CB -0.539 18.476 19.000 0.025 0.000 0.822 397 A HN 0.259 nan 8.150 nan 0.000 0.447 398 K N -0.354 120.056 120.400 0.016 0.000 2.097 398 K HA -0.153 4.169 4.320 0.004 0.000 0.205 398 K C 1.842 178.449 176.600 0.011 0.000 1.050 398 K CA 1.537 57.833 56.287 0.015 0.000 0.938 398 K CB -0.148 32.361 32.500 0.014 0.000 0.718 398 K HN 0.634 nan 8.250 nan 0.000 0.442 399 E N -0.045 120.159 120.200 0.008 0.000 2.150 399 E HA -0.134 4.219 4.350 0.004 0.000 0.193 399 E C 2.084 178.684 176.600 -0.001 0.000 0.985 399 E CA 0.872 57.273 56.400 0.002 0.000 0.814 399 E CB 0.130 29.831 29.700 0.000 0.000 0.752 399 E HN 0.251 nan 8.360 nan 0.000 0.466 400 R N 0.212 120.713 120.500 0.002 0.000 2.090 400 R HA -0.062 4.280 4.340 0.004 0.000 0.228 400 R C 2.388 178.688 176.300 0.000 0.000 1.110 400 R CA 0.763 56.861 56.100 -0.003 0.000 0.973 400 R CB -0.199 30.101 30.300 0.000 0.000 0.869 400 R HN 0.030 nan 8.270 nan 0.000 0.440 401 V N 1.218 121.141 119.914 0.014 0.000 2.287 401 V HA -0.284 3.839 4.120 0.004 0.000 0.248 401 V C 2.453 178.565 176.094 0.030 0.000 1.053 401 V CA 2.064 64.383 62.300 0.032 0.000 1.027 401 V CB -0.741 31.105 31.823 0.038 0.000 0.646 401 V HN 0.418 nan 8.190 nan 0.000 0.447 402 A N -0.315 122.513 122.820 0.014 0.000 1.908 402 A HA -0.223 4.099 4.320 0.004 0.000 0.218 402 A C 2.280 179.860 177.584 -0.008 0.000 1.181 402 A CA 1.749 53.790 52.037 0.005 0.000 0.627 402 A CB -0.410 18.589 19.000 -0.001 0.000 0.818 402 A HN 0.458 nan 8.150 nan 0.000 0.445 403 K N -0.192 120.196 120.400 -0.021 0.000 2.057 403 K HA -0.058 4.264 4.320 0.004 0.000 0.207 403 K C 1.950 178.508 176.600 -0.069 0.000 1.049 403 K CA 1.133 57.392 56.287 -0.048 0.000 0.931 403 K CB -0.701 31.767 32.500 -0.053 0.000 0.714 403 K HN 0.548 nan 8.250 nan 0.000 0.440 404 L N 1.180 122.374 121.223 -0.049 0.000 2.017 404 L HA -0.180 4.163 4.340 0.004 0.000 0.208 404 L C 2.731 179.640 176.870 0.065 0.000 1.073 404 L CA 1.949 56.755 54.840 -0.057 0.000 0.745 404 L CB -0.992 41.034 42.059 -0.055 0.000 0.894 404 L HN 0.353 nan 8.230 nan 0.000 0.432 405 T N -3.029 111.587 114.554 0.104 0.000 2.915 405 T HA -0.065 4.287 4.350 0.004 0.000 0.269 405 T C 1.835 176.564 174.700 0.049 0.000 1.071 405 T CA 0.840 63.016 62.100 0.127 0.000 1.132 405 T CB -0.238 68.675 68.868 0.076 0.000 0.878 405 T HN 0.303 nan 8.240 nan 0.000 0.479 406 A N 1.583 124.397 122.820 -0.009 0.000 1.968 406 A HA 0.028 4.351 4.320 0.004 0.000 0.217 406 A C 2.282 179.805 177.584 -0.103 0.000 1.169 406 A CA 1.467 53.477 52.037 -0.045 0.000 0.638 406 A CB -0.697 18.273 19.000 -0.051 0.000 0.812 406 A HN 0.672 nan 8.150 nan 0.000 0.446 407 E N -1.763 118.324 120.200 -0.189 0.000 2.204 407 E HA -0.142 4.210 4.350 0.004 0.000 0.194 407 E C -0.549 175.735 176.600 -0.526 0.000 0.989 407 E CA 0.717 56.856 56.400 -0.434 0.000 0.824 407 E CB -0.014 29.295 29.700 -0.651 0.000 0.756 407 E HN 0.663 nan 8.360 nan 0.000 0.477 408 Y N 0.532 120.826 120.300 -0.011 0.000 2.511 408 Y HA 0.334 4.886 4.550 0.003 0.000 0.356 408 Y C -2.403 173.506 175.900 0.016 0.000 1.002 408 Y CA -2.956 55.169 58.100 0.041 0.000 1.127 408 Y CB 0.911 39.478 38.460 0.179 0.000 1.137 408 Y HN 0.031 nan 8.280 nan 0.000 0.652 409 P HA 0.031 nan 4.420 nan 0.000 0.271 409 P C 0.129 177.410 177.300 -0.032 0.000 1.218 409 P CA -0.042 63.069 63.100 0.018 0.000 0.780 409 P CB 1.411 33.125 31.700 0.023 0.000 0.901 410 L N 3.857 125.013 121.223 -0.112 0.000 2.416 410 L HA 0.122 4.465 4.340 0.004 0.000 0.272 410 L C 0.246 177.165 176.870 0.082 0.000 1.161 410 L CA 0.141 54.850 54.840 -0.218 0.000 0.845 410 L CB -0.437 41.437 42.059 -0.310 0.000 1.119 410 L HN 0.475 nan 8.230 nan 0.000 0.464 411 Y N 0.000 120.313 120.300 0.022 0.000 2.660 411 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 411 Y CA 0.000 58.142 58.100 0.071 0.000 1.940 411 Y CB 0.000 38.536 38.460 0.127 0.000 1.050 411 Y HN 0.000 nan 8.280 nan 0.000 0.758