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 3my7_1_D DATA FIRST_RESID 5 DATA SEQUENCE NXAELDAXIA RVKKAQEEFA TYSQEQVDKI FRAASLAANQ ARIPLAQQAV DATA SEQUENCE EESGXGIVED KVIKNHFASE FIYNKYKDEQ TCGILEEDDN LGTXTIAEPV DATA SEQUENCE GIICGIVPTT NPTSTAIFKS LISLKTRNGI IFSPHPRAKN STNDAAKLVL DATA SEQUENCE DAAVAAGAPK DIIGWIDQPS VELSNALXKH DDIALILATX XXGXVKAAYS DATA SEQUENCE SGKPAIGVXA GNVPVVIDET ADIKRAVASV LXSKTFDNGV VCASEQAVIV DATA SEQUENCE VDEVYDEVKE RFASHKAHVL SKTDADKVRK VLLIXXALNA KIVGQPATAI DATA SEQUENCE AEXAGVKVPA DTKVLIGEGL GKVSYDDAFA HEKLSPTLGX FRADNFEDAV DATA SEQUENCE AQAVTXVEIG GIGHTSGLYT NQDVNADRIR YFGDKXKTAR ILINIPTTHX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXNV GPKHLINKKT VAKR 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.513 175.510 0.005 0.000 1.280 5 N CA 0.000 53.055 53.050 0.008 0.000 0.885 5 N CB 0.000 38.491 38.487 0.006 0.000 1.341 8 E N 0.294 120.487 120.200 -0.012 0.000 2.401 8 E HA 0.251 4.597 4.350 -0.006 0.000 0.199 8 E C 2.191 178.766 176.600 -0.042 0.000 1.023 8 E CA 2.222 58.606 56.400 -0.026 0.000 0.859 8 E CB -1.577 28.109 29.700 -0.023 0.000 0.780 8 E HN 1.811 nan 8.360 nan 0.000 0.523 9 L N 0.517 121.720 121.223 -0.033 0.000 2.017 9 L HA -0.145 4.191 4.340 -0.006 0.000 0.208 9 L C 2.531 179.357 176.870 -0.073 0.000 1.073 9 L CA 2.913 57.723 54.840 -0.050 0.000 0.745 9 L CB -1.343 40.700 42.059 -0.025 0.000 0.894 9 L HN 0.412 nan 8.230 nan 0.000 0.432 10 D N -0.034 120.346 120.400 -0.034 0.000 2.104 10 D HA 0.102 4.739 4.640 -0.006 0.000 0.194 10 D C 1.576 177.848 176.300 -0.046 0.000 0.994 10 D CA 1.337 55.326 54.000 -0.018 0.000 0.830 10 D CB -0.380 40.446 40.800 0.042 0.000 0.959 10 D HN 0.830 nan 8.370 nan 0.000 0.452 14 A N 1.323 124.082 122.820 -0.102 0.000 2.015 14 A HA -0.082 4.235 4.320 -0.006 0.000 0.219 14 A C 2.128 179.677 177.584 -0.058 0.000 1.163 14 A CA 1.437 53.442 52.037 -0.053 0.000 0.646 14 A CB -0.468 18.518 19.000 -0.023 0.000 0.806 14 A HN 0.322 nan 8.150 nan 0.000 0.448 15 R N -0.614 119.839 120.500 -0.079 0.000 2.070 15 R HA -0.100 4.236 4.340 -0.006 0.000 0.233 15 R C 2.009 178.256 176.300 -0.088 0.000 1.137 15 R CA 1.703 57.754 56.100 -0.082 0.000 0.945 15 R CB -0.563 29.675 30.300 -0.105 0.000 0.845 15 R HN 0.413 nan 8.270 nan 0.000 0.430 16 V N 1.554 121.401 119.914 -0.113 0.000 2.515 16 V HA -0.215 3.901 4.120 -0.006 0.000 0.250 16 V C 2.400 178.446 176.094 -0.079 0.000 1.058 16 V CA 1.466 63.697 62.300 -0.115 0.000 1.064 16 V CB -0.519 31.218 31.823 -0.143 0.000 0.675 16 V HN 0.334 nan 8.190 nan 0.000 0.461 17 K N 1.217 121.577 120.400 -0.067 0.000 2.001 17 K HA -0.283 4.034 4.320 -0.006 0.000 0.214 17 K C 2.462 179.051 176.600 -0.018 0.000 1.050 17 K CA 2.548 58.813 56.287 -0.035 0.000 0.934 17 K CB -0.315 32.171 32.500 -0.023 0.000 0.718 17 K HN 0.437 nan 8.250 nan 0.000 0.443 18 K N 0.395 120.784 120.400 -0.019 0.000 2.057 18 K HA -0.037 4.280 4.320 -0.006 0.000 0.207 18 K C 2.147 178.749 176.600 0.003 0.000 1.049 18 K CA 1.682 57.967 56.287 -0.003 0.000 0.931 18 K CB -1.215 31.282 32.500 -0.006 0.000 0.714 18 K HN 0.477 nan 8.250 nan 0.000 0.440 19 A N 0.656 123.462 122.820 -0.023 0.000 1.940 19 A HA -0.252 4.064 4.320 -0.006 0.000 0.219 19 A C 2.355 179.933 177.584 -0.010 0.000 1.176 19 A CA 1.901 53.917 52.037 -0.036 0.000 0.631 19 A CB -0.342 18.602 19.000 -0.093 0.000 0.814 19 A HN 0.622 nan 8.150 nan 0.000 0.446 20 Q N 0.015 119.817 119.800 0.002 0.000 2.079 20 Q HA -0.189 4.147 4.340 -0.006 0.000 0.200 20 Q C 1.813 177.867 176.000 0.090 0.000 0.974 20 Q CA 1.979 57.820 55.803 0.063 0.000 0.840 20 Q CB -0.239 28.516 28.738 0.027 0.000 0.898 20 Q HN 0.802 nan 8.270 nan 0.000 0.430 21 E N 0.050 120.284 120.200 0.057 0.000 2.085 21 E HA -0.213 4.133 4.350 -0.006 0.000 0.194 21 E C 2.101 178.760 176.600 0.098 0.000 0.994 21 E CA 1.605 58.041 56.400 0.059 0.000 0.801 21 E CB -0.051 29.672 29.700 0.039 0.000 0.743 21 E HN 0.611 nan 8.360 nan 0.000 0.453 22 E N 0.829 121.103 120.200 0.124 0.000 2.072 22 E HA -0.186 4.161 4.350 -0.006 0.000 0.191 22 E C 1.641 178.441 176.600 0.335 0.000 0.985 22 E CA 1.137 57.663 56.400 0.210 0.000 0.801 22 E CB -0.882 28.937 29.700 0.199 0.000 0.750 22 E HN 0.214 nan 8.360 nan 0.000 0.452 23 F N 1.303 121.220 119.950 -0.055 0.000 2.234 23 F HA 0.172 4.696 4.527 -0.006 0.000 0.299 23 F C 2.683 178.417 175.800 -0.111 0.000 1.087 23 F CA 0.703 58.495 58.000 -0.348 0.000 1.340 23 F CB -0.665 38.123 39.000 -0.352 0.000 1.031 23 F HN 0.272 nan 8.300 nan 0.000 0.500 24 A N -0.533 122.305 122.820 0.029 0.000 1.940 24 A HA -0.226 4.090 4.320 -0.006 0.000 0.219 24 A C 2.137 179.719 177.584 -0.003 0.000 1.176 24 A CA 2.322 54.333 52.037 -0.044 0.000 0.631 24 A CB -1.493 17.507 19.000 -0.001 0.000 0.814 24 A HN 0.456 nan 8.150 nan 0.000 0.446 25 T N -3.971 110.648 114.554 0.109 0.000 3.148 25 T HA 0.136 4.483 4.350 -0.006 0.000 0.253 25 T C 0.594 175.374 174.700 0.133 0.000 1.134 25 T CA -0.206 61.956 62.100 0.102 0.000 1.051 25 T CB -0.572 68.353 68.868 0.096 0.000 0.959 25 T HN 0.384 nan 8.240 nan 0.000 0.525 26 Y N 3.244 123.494 120.300 -0.083 0.000 2.550 26 Y HA 0.232 4.779 4.550 -0.005 0.000 0.343 26 Y C 1.408 177.252 175.900 -0.092 0.000 1.245 26 Y CA -0.694 57.360 58.100 -0.077 0.000 1.462 26 Y CB 0.551 38.937 38.460 -0.124 0.000 1.340 26 Y HN 0.251 nan 8.280 nan 0.000 0.604 27 S N 1.234 116.960 115.700 0.044 0.000 2.592 27 S HA 0.035 4.502 4.470 -0.006 0.000 0.271 27 S C 0.713 175.328 174.600 0.027 0.000 1.326 27 S CA -0.911 57.297 58.200 0.012 0.000 1.024 27 S CB 1.583 64.776 63.200 -0.011 0.000 0.921 27 S HN 0.788 nan 8.310 nan 0.000 0.527 28 Q N 1.328 121.126 119.800 -0.002 0.000 2.181 28 Q HA -0.095 4.242 4.340 -0.006 0.000 0.205 28 Q C 2.464 178.481 176.000 0.029 0.000 0.980 28 Q CA 2.338 58.136 55.803 -0.009 0.000 0.862 28 Q CB -0.858 27.867 28.738 -0.022 0.000 0.905 28 Q HN 0.999 nan 8.270 nan 0.000 0.429 29 E N -0.786 119.437 120.200 0.038 0.000 2.106 29 E HA -0.189 4.158 4.350 -0.006 0.000 0.192 29 E C 1.875 178.532 176.600 0.096 0.000 0.984 29 E CA 1.664 58.099 56.400 0.059 0.000 0.806 29 E CB -1.272 28.451 29.700 0.040 0.000 0.750 29 E HN 0.712 nan 8.360 nan 0.000 0.458 30 Q N -0.129 119.740 119.800 0.114 0.000 2.212 30 Q HA 0.242 4.579 4.340 -0.006 0.000 0.199 30 Q C 2.638 178.800 176.000 0.269 0.000 0.950 30 Q CA 1.129 57.050 55.803 0.196 0.000 0.863 30 Q CB -0.644 28.221 28.738 0.213 0.000 0.944 30 Q HN 0.506 nan 8.270 nan 0.000 0.465 31 V N 1.896 121.925 119.914 0.191 0.000 2.295 31 V HA -0.266 3.850 4.120 -0.006 0.000 0.246 31 V C 1.974 178.187 176.094 0.197 0.000 1.049 31 V CA 2.130 64.511 62.300 0.136 0.000 1.024 31 V CB -0.528 31.270 31.823 -0.041 0.000 0.648 31 V HN 0.628 nan 8.190 nan 0.000 0.447 32 D N 0.589 121.087 120.400 0.163 0.000 2.104 32 D HA -0.162 4.475 4.640 -0.006 0.000 0.194 32 D C 2.379 178.854 176.300 0.292 0.000 0.994 32 D CA 2.134 56.273 54.000 0.232 0.000 0.830 32 D CB -0.352 40.544 40.800 0.160 0.000 0.959 32 D HN 0.519 nan 8.370 nan 0.000 0.452 33 K N 0.940 121.472 120.400 0.219 0.000 2.103 33 K HA -0.099 4.217 4.320 -0.006 0.000 0.207 33 K C 2.241 178.964 176.600 0.205 0.000 1.048 33 K CA 1.194 57.595 56.287 0.190 0.000 0.930 33 K CB -1.067 31.522 32.500 0.149 0.000 0.716 33 K HN 0.240 nan 8.250 nan 0.000 0.444 34 I N -1.179 119.543 120.570 0.254 0.000 2.233 34 I HA -0.095 4.072 4.170 -0.006 0.000 0.243 34 I C 2.462 178.748 176.117 0.283 0.000 1.093 34 I CA 1.139 62.590 61.300 0.252 0.000 1.380 34 I CB -0.190 37.995 38.000 0.308 0.000 1.067 34 I HN 0.345 nan 8.210 nan 0.000 0.413 35 F N 2.254 122.319 119.950 0.191 0.000 2.069 35 F HA -0.304 4.220 4.527 -0.006 0.000 0.298 35 F C 2.751 178.699 175.800 0.247 0.000 1.113 35 F CA 2.068 60.200 58.000 0.221 0.000 1.214 35 F CB -0.424 38.712 39.000 0.227 0.000 0.978 35 F HN -0.122 nan 8.300 nan 0.000 0.474 36 R N 0.864 121.522 120.500 0.264 0.000 2.083 36 R HA -0.113 4.223 4.340 -0.006 0.000 0.237 36 R C 2.198 178.400 176.300 -0.162 0.000 1.137 36 R CA 1.920 57.981 56.100 -0.064 0.000 0.951 36 R CB -1.242 29.088 30.300 0.049 0.000 0.851 36 R HN 0.309 nan 8.270 nan 0.000 0.434 37 A N 0.072 122.881 122.820 -0.018 0.000 1.933 37 A HA 0.020 4.337 4.320 -0.006 0.000 0.218 37 A C 2.350 179.915 177.584 -0.032 0.000 1.175 37 A CA 1.665 53.689 52.037 -0.021 0.000 0.628 37 A CB -0.908 18.113 19.000 0.034 0.000 0.814 37 A HN 0.535 nan 8.150 nan 0.000 0.444 38 A N 0.046 122.860 122.820 -0.011 0.000 1.970 38 A HA 0.008 4.325 4.320 -0.006 0.000 0.216 38 A C 2.486 180.029 177.584 -0.068 0.000 1.170 38 A CA 1.975 54.008 52.037 -0.007 0.000 0.645 38 A CB -0.734 18.300 19.000 0.055 0.000 0.816 38 A HN 0.901 nan 8.150 nan 0.000 0.447 39 S N -0.560 115.036 115.700 -0.173 0.000 2.377 39 S HA -0.001 4.466 4.470 -0.006 0.000 0.223 39 S C 2.081 176.573 174.600 -0.181 0.000 1.030 39 S CA 1.445 59.517 58.200 -0.213 0.000 0.970 39 S CB -1.104 61.872 63.200 -0.373 0.000 0.830 39 S HN 1.045 nan 8.310 nan 0.000 0.473 40 L N 1.655 122.743 121.223 -0.225 0.000 2.046 40 L HA 0.459 4.795 4.340 -0.006 0.000 0.208 40 L C 3.225 180.045 176.870 -0.084 0.000 1.077 40 L CA 2.064 56.802 54.840 -0.170 0.000 0.747 40 L CB -2.311 39.637 42.059 -0.184 0.000 0.896 40 L HN 0.697 nan 8.230 nan 0.000 0.432 41 A N -0.581 122.199 122.820 -0.066 0.000 1.902 41 A HA 0.109 4.426 4.320 -0.006 0.000 0.217 41 A C 2.803 180.374 177.584 -0.023 0.000 1.181 41 A CA 2.264 54.281 52.037 -0.034 0.000 0.623 41 A CB -0.948 18.040 19.000 -0.021 0.000 0.818 41 A HN 1.302 nan 8.150 nan 0.000 0.443 42 A N 0.147 122.953 122.820 -0.023 0.000 1.933 42 A HA -0.215 4.101 4.320 -0.006 0.000 0.218 42 A C 1.947 179.536 177.584 0.008 0.000 1.175 42 A CA 2.008 54.041 52.037 -0.006 0.000 0.628 42 A CB -0.804 18.199 19.000 0.004 0.000 0.814 42 A HN 0.713 nan 8.150 nan 0.000 0.444 43 N N -0.903 117.801 118.700 0.006 0.000 2.106 43 N HA -0.149 4.588 4.740 -0.006 0.000 0.188 43 N C 2.077 177.612 175.510 0.041 0.000 1.029 43 N CA 2.166 55.243 53.050 0.046 0.000 0.848 43 N CB -0.411 38.103 38.487 0.045 0.000 1.007 43 N HN 0.458 nan 8.380 nan 0.000 0.423 44 Q N -0.298 119.509 119.800 0.011 0.000 2.364 44 Q HA 0.159 4.496 4.340 -0.006 0.000 0.209 44 Q C 1.722 177.724 176.000 0.002 0.000 0.977 44 Q CA 1.546 57.351 55.803 0.004 0.000 0.885 44 Q CB -0.827 27.906 28.738 -0.008 0.000 0.941 44 Q HN 0.606 nan 8.270 nan 0.000 0.464 45 A N 0.776 123.597 122.820 0.001 0.000 2.423 45 A HA 0.279 4.596 4.320 -0.006 0.000 0.246 45 A C 1.950 179.534 177.584 -0.000 0.000 1.278 45 A CA 0.467 52.501 52.037 -0.005 0.000 0.903 45 A CB -0.260 18.732 19.000 -0.014 0.000 0.997 45 A HN 0.707 nan 8.150 nan 0.000 0.510 46 R N 0.243 120.753 120.500 0.017 0.000 2.113 46 R HA -0.196 4.141 4.340 -0.006 0.000 0.244 46 R C 1.361 177.664 176.300 0.005 0.000 1.142 46 R CA 2.314 58.431 56.100 0.028 0.000 0.953 46 R CB -0.776 29.562 30.300 0.063 0.000 0.860 46 R HN 0.442 nan 8.270 nan 0.000 0.438 47 I N 1.189 121.757 120.570 -0.003 0.000 2.162 47 I HA -0.101 4.066 4.170 -0.006 0.000 0.238 47 I C -0.594 175.510 176.117 -0.022 0.000 1.076 47 I CA 0.605 61.896 61.300 -0.015 0.000 1.353 47 I CB -1.013 36.977 38.000 -0.016 0.000 1.063 47 I HN 0.138 nan 8.210 nan 0.000 0.408 48 P HA -0.172 nan 4.420 nan 0.000 0.215 48 P C 1.957 179.236 177.300 -0.035 0.000 1.157 48 P CA 1.576 64.660 63.100 -0.027 0.000 0.874 48 P CB -0.028 31.657 31.700 -0.025 0.000 0.790 49 L N -1.186 120.016 121.223 -0.035 0.000 2.046 49 L HA -0.191 4.146 4.340 -0.006 0.000 0.208 49 L C 2.524 179.366 176.870 -0.047 0.000 1.077 49 L CA 1.668 56.480 54.840 -0.046 0.000 0.747 49 L CB -1.291 40.740 42.059 -0.046 0.000 0.896 49 L HN -0.050 nan 8.230 nan 0.000 0.432 50 A N -0.483 122.314 122.820 -0.038 0.000 1.883 50 A HA -0.304 4.013 4.320 -0.006 0.000 0.217 50 A C 2.255 179.809 177.584 -0.050 0.000 1.186 50 A CA 1.987 53.997 52.037 -0.045 0.000 0.624 50 A CB -0.604 18.372 19.000 -0.039 0.000 0.822 50 A HN 0.462 nan 8.150 nan 0.000 0.444 51 Q N -0.865 118.908 119.800 -0.044 0.000 2.061 51 Q HA -0.280 4.057 4.340 -0.006 0.000 0.204 51 Q C 2.337 178.310 176.000 -0.045 0.000 0.984 51 Q CA 2.097 57.874 55.803 -0.043 0.000 0.846 51 Q CB -0.189 28.527 28.738 -0.036 0.000 0.902 51 Q HN 0.834 nan 8.270 nan 0.000 0.421 52 Q N -0.607 119.165 119.800 -0.046 0.000 2.084 52 Q HA -0.207 4.129 4.340 -0.006 0.000 0.202 52 Q C 1.877 177.844 176.000 -0.054 0.000 0.978 52 Q CA 1.528 57.301 55.803 -0.050 0.000 0.844 52 Q CB -0.246 28.459 28.738 -0.055 0.000 0.898 52 Q HN 0.446 nan 8.270 nan 0.000 0.426 53 A N 0.078 122.863 122.820 -0.059 0.000 1.877 53 A HA -0.133 4.183 4.320 -0.006 0.000 0.216 53 A C 2.252 179.800 177.584 -0.060 0.000 1.186 53 A CA 1.534 53.533 52.037 -0.062 0.000 0.620 53 A CB -0.864 18.097 19.000 -0.065 0.000 0.822 53 A HN 0.312 nan 8.150 nan 0.000 0.443 54 V N 0.076 119.954 119.914 -0.060 0.000 2.287 54 V HA -0.249 3.867 4.120 -0.006 0.000 0.248 54 V C 3.142 179.205 176.094 -0.051 0.000 1.053 54 V CA 2.819 65.083 62.300 -0.060 0.000 1.027 54 V CB -1.230 30.556 31.823 -0.062 0.000 0.646 54 V HN 0.803 nan 8.190 nan 0.000 0.447 55 E N -0.314 119.858 120.200 -0.046 0.000 2.107 55 E HA -0.268 4.079 4.350 -0.006 0.000 0.191 55 E C 2.079 178.657 176.600 -0.037 0.000 0.982 55 E CA 1.388 57.764 56.400 -0.039 0.000 0.809 55 E CB -0.427 29.252 29.700 -0.036 0.000 0.756 55 E HN 0.825 nan 8.360 nan 0.000 0.459 56 E N 0.618 120.795 120.200 -0.040 0.000 2.028 56 E HA -0.155 4.192 4.350 -0.006 0.000 0.190 56 E C 2.449 179.029 176.600 -0.034 0.000 0.984 56 E CA 1.606 57.985 56.400 -0.036 0.000 0.800 56 E CB -0.070 29.606 29.700 -0.040 0.000 0.758 56 E HN 0.542 nan 8.360 nan 0.000 0.448 57 S N -0.164 115.511 115.700 -0.043 0.000 2.402 57 S HA 0.123 4.590 4.470 -0.006 0.000 0.229 57 S C 1.240 175.812 174.600 -0.046 0.000 1.021 57 S CA 0.578 58.750 58.200 -0.048 0.000 0.974 57 S CB -0.596 62.567 63.200 -0.061 0.000 0.800 57 S HN 0.660 nan 8.310 nan 0.000 0.484 61 I N 1.245 121.725 120.570 -0.150 0.000 2.447 61 I HA 0.250 4.416 4.170 -0.006 0.000 0.287 61 I C 1.463 177.493 176.117 -0.146 0.000 1.023 61 I CA -0.939 60.275 61.300 -0.143 0.000 1.083 61 I CB 2.084 39.986 38.000 -0.164 0.000 1.245 61 I HN 0.342 nan 8.210 nan 0.000 0.434 62 V N 4.078 123.931 119.914 -0.102 0.000 2.233 62 V HA -0.341 3.776 4.120 -0.006 0.000 0.252 62 V C 2.736 178.776 176.094 -0.090 0.000 1.063 62 V CA 2.700 64.949 62.300 -0.084 0.000 1.032 62 V CB -1.466 30.321 31.823 -0.060 0.000 0.645 62 V HN 0.975 nan 8.190 nan 0.000 0.446 63 E N 0.187 120.336 120.200 -0.085 0.000 2.160 63 E HA -0.314 4.032 4.350 -0.006 0.000 0.195 63 E C 1.739 178.288 176.600 -0.086 0.000 0.991 63 E CA 1.766 58.127 56.400 -0.066 0.000 0.810 63 E CB -0.706 28.966 29.700 -0.045 0.000 0.742 63 E HN 0.798 nan 8.360 nan 0.000 0.466 64 D N -0.067 120.212 120.400 -0.201 0.000 2.137 64 D HA -0.018 4.618 4.640 -0.006 0.000 0.202 64 D C 1.910 178.042 176.300 -0.280 0.000 0.970 64 D CA 1.086 54.840 54.000 -0.410 0.000 0.837 64 D CB -0.167 40.034 40.800 -0.997 0.000 0.981 64 D HN 0.409 nan 8.370 nan 0.000 0.475 65 K N 0.636 120.908 120.400 -0.214 0.000 2.147 65 K HA -0.053 4.264 4.320 -0.006 0.000 0.205 65 K C 2.103 178.682 176.600 -0.035 0.000 1.049 65 K CA 0.402 56.624 56.287 -0.109 0.000 0.936 65 K CB -0.001 32.439 32.500 -0.101 0.000 0.722 65 K HN 0.001 nan 8.250 nan 0.000 0.446 66 V N 1.947 121.843 119.914 -0.030 0.000 2.295 66 V HA -0.260 3.857 4.120 -0.006 0.000 0.246 66 V C 2.169 178.301 176.094 0.063 0.000 1.049 66 V CA 1.671 63.976 62.300 0.009 0.000 1.024 66 V CB -0.367 31.452 31.823 -0.007 0.000 0.648 66 V HN 0.272 nan 8.190 nan 0.000 0.447 67 I N -0.544 120.075 120.570 0.081 0.000 2.179 67 I HA -0.273 3.894 4.170 -0.006 0.000 0.242 67 I C 2.550 178.770 176.117 0.173 0.000 1.088 67 I CA 1.651 63.047 61.300 0.160 0.000 1.357 67 I CB -0.514 37.630 38.000 0.239 0.000 1.051 67 I HN 0.259 nan 8.210 nan 0.000 0.409 68 K N 0.917 121.408 120.400 0.151 0.000 2.044 68 K HA -0.213 4.104 4.320 -0.006 0.000 0.210 68 K C 1.828 178.475 176.600 0.078 0.000 1.049 68 K CA 2.048 58.401 56.287 0.110 0.000 0.927 68 K CB -0.368 32.180 32.500 0.080 0.000 0.713 68 K HN 0.445 nan 8.250 nan 0.000 0.443 69 N N -0.349 118.398 118.700 0.078 0.000 2.188 69 N HA -0.186 4.550 4.740 -0.006 0.000 0.184 69 N C 1.947 177.523 175.510 0.110 0.000 1.018 69 N CA 0.582 53.678 53.050 0.076 0.000 0.858 69 N CB -0.136 38.383 38.487 0.053 0.000 0.989 69 N HN 0.304 nan 8.380 nan 0.000 0.426 70 H N -0.028 119.069 119.070 0.046 0.000 2.389 70 H HA -0.178 4.375 4.556 -0.005 0.000 0.299 70 H C 2.085 177.469 175.328 0.094 0.000 1.081 70 H CA 1.648 57.733 56.048 0.060 0.000 1.345 70 H CB -0.177 29.615 29.762 0.049 0.000 1.393 70 H HN 0.282 nan 8.280 nan 0.000 0.520 71 F N 0.895 120.839 119.950 -0.010 0.000 2.113 71 F HA 0.188 4.711 4.527 -0.006 0.000 0.297 71 F C 2.973 178.810 175.800 0.060 0.000 1.103 71 F CA 1.124 59.081 58.000 -0.072 0.000 1.248 71 F CB -1.427 37.471 39.000 -0.171 0.000 0.999 71 F HN 0.463 nan 8.300 nan 0.000 0.475 72 A N -0.063 122.803 122.820 0.077 0.000 2.172 72 A HA 0.139 4.456 4.320 -0.006 0.000 0.216 72 A C 2.125 179.832 177.584 0.204 0.000 1.154 72 A CA 2.309 54.450 52.037 0.174 0.000 0.701 72 A CB -0.913 18.187 19.000 0.167 0.000 0.789 72 A HN 0.943 nan 8.150 nan 0.000 0.465 73 S N -1.313 114.454 115.700 0.110 0.000 3.214 73 S HA 0.119 4.585 4.470 -0.006 0.000 0.182 73 S C 1.613 176.241 174.600 0.046 0.000 0.728 73 S CA 0.612 58.853 58.200 0.068 0.000 0.814 73 S CB -0.399 62.817 63.200 0.027 0.000 0.859 73 S HN 0.169 nan 8.310 nan 0.000 0.647 74 E N 1.112 121.285 120.200 -0.046 0.000 2.085 74 E HA -0.015 4.331 4.350 -0.006 0.000 0.194 74 E C 1.738 178.364 176.600 0.043 0.000 0.994 74 E CA 1.383 57.762 56.400 -0.036 0.000 0.801 74 E CB -0.601 29.029 29.700 -0.118 0.000 0.743 74 E HN 0.570 nan 8.360 nan 0.000 0.453 75 F N -0.288 119.565 119.950 -0.161 0.000 2.146 75 F HA -0.104 4.419 4.527 -0.008 0.000 0.298 75 F C 1.881 177.685 175.800 0.007 0.000 1.096 75 F CA 0.972 58.922 58.000 -0.083 0.000 1.275 75 F CB -0.115 38.817 39.000 -0.113 0.000 1.008 75 F HN 0.038 nan 8.300 nan 0.000 0.480 76 I N -0.524 120.196 120.570 0.249 0.000 2.226 76 I HA -0.285 3.882 4.170 -0.006 0.000 0.245 76 I C 2.146 178.423 176.117 0.267 0.000 1.100 76 I CA 1.426 62.912 61.300 0.309 0.000 1.374 76 I CB -0.848 37.476 38.000 0.540 0.000 1.057 76 I HN 0.282 nan 8.210 nan 0.000 0.413 77 Y N 1.331 121.663 120.300 0.054 0.000 2.114 77 Y HA -0.342 4.205 4.550 -0.005 0.000 0.282 77 Y C 2.281 178.219 175.900 0.064 0.000 1.165 77 Y CA 2.306 60.399 58.100 -0.011 0.000 1.148 77 Y CB -0.588 37.745 38.460 -0.212 0.000 0.972 77 Y HN 0.229 nan 8.280 nan 0.000 0.504 78 N N -0.307 118.353 118.700 -0.066 0.000 2.331 78 N HA -0.129 4.607 4.740 -0.006 0.000 0.180 78 N C 1.754 177.053 175.510 -0.352 0.000 1.019 78 N CA 0.932 53.864 53.050 -0.195 0.000 0.881 78 N CB -0.139 38.275 38.487 -0.121 0.000 0.972 78 N HN 0.314 nan 8.380 nan 0.000 0.435 79 K N -0.470 119.622 120.400 -0.512 0.000 2.116 79 K HA -0.046 4.270 4.320 -0.006 0.000 0.203 79 K C 0.153 176.349 176.600 -0.673 0.000 1.052 79 K CA 1.042 56.882 56.287 -0.745 0.000 0.952 79 K CB 0.179 31.992 32.500 -1.144 0.000 0.729 79 K HN 0.246 nan 8.250 nan 0.000 0.446 80 Y N -0.620 119.639 120.300 -0.069 0.000 2.660 80 Y HA 0.228 4.774 4.550 -0.007 0.000 0.254 80 Y C 1.639 177.445 175.900 -0.156 0.000 1.176 80 Y CA 0.027 58.075 58.100 -0.087 0.000 1.195 80 Y CB 0.116 38.543 38.460 -0.055 0.000 1.190 80 Y HN -0.014 nan 8.280 nan 0.000 0.535 81 K N 0.126 120.462 120.400 -0.107 0.000 2.113 81 K HA -0.131 4.186 4.320 -0.006 0.000 0.208 81 K C 0.847 177.385 176.600 -0.103 0.000 1.047 81 K CA 2.329 58.487 56.287 -0.215 0.000 0.928 81 K CB -0.442 31.799 32.500 -0.432 0.000 0.716 81 K HN 0.286 nan 8.250 nan 0.000 0.446 82 D N -0.746 119.605 120.400 -0.081 0.000 2.501 82 D HA 0.101 4.737 4.640 -0.006 0.000 0.224 82 D C -0.613 175.662 176.300 -0.042 0.000 1.202 82 D CA -0.260 53.708 54.000 -0.053 0.000 0.829 82 D CB 0.526 41.298 40.800 -0.045 0.000 1.023 82 D HN 0.609 nan 8.370 nan 0.000 0.499 83 E N 1.595 121.774 120.200 -0.036 0.000 2.229 83 E HA 0.087 4.434 4.350 -0.006 0.000 0.283 83 E C -0.258 176.299 176.600 -0.072 0.000 1.030 83 E CA -0.255 56.133 56.400 -0.021 0.000 0.836 83 E CB 1.239 30.975 29.700 0.059 0.000 1.068 83 E HN 0.059 nan 8.360 nan 0.000 0.401 84 Q N 2.414 122.177 119.800 -0.062 0.000 2.296 84 Q HA 0.068 4.404 4.340 -0.006 0.000 0.262 84 Q C 0.179 176.123 176.000 -0.093 0.000 0.981 84 Q CA 0.233 55.992 55.803 -0.073 0.000 0.905 84 Q CB 0.609 29.315 28.738 -0.054 0.000 1.186 84 Q HN 0.623 nan 8.270 nan 0.000 0.399 85 T N -1.028 113.458 114.554 -0.114 0.000 3.058 85 T HA 0.322 4.668 4.350 -0.006 0.000 0.278 85 T C -0.074 174.556 174.700 -0.117 0.000 0.974 85 T CA -0.335 61.687 62.100 -0.130 0.000 0.893 85 T CB -0.120 68.643 68.868 -0.176 0.000 1.138 85 T HN 0.498 nan 8.240 nan 0.000 0.529 86 C N 0.710 119.950 119.300 -0.099 0.000 2.888 86 C HA 0.942 5.399 4.460 -0.006 0.000 0.308 86 C C 1.226 176.176 174.990 -0.066 0.000 1.213 86 C CA -0.212 58.753 59.018 -0.089 0.000 1.461 86 C CB 0.879 28.558 27.740 -0.101 0.000 1.934 86 C HN 0.985 nan 8.230 nan 0.000 0.474 87 G N 1.561 110.328 108.800 -0.056 0.000 2.553 87 G HA2 -0.168 3.789 3.960 -0.006 0.000 0.242 87 G HA3 -0.168 3.789 3.960 -0.006 0.000 0.242 87 G C -0.581 174.295 174.900 -0.039 0.000 1.277 87 G CA -0.310 44.765 45.100 -0.043 0.000 0.910 87 G HN 0.996 nan 8.290 nan 0.000 0.576 88 I N 2.030 122.581 120.570 -0.033 0.000 2.421 88 I HA 0.205 4.372 4.170 -0.006 0.000 0.291 88 I C 1.575 177.673 176.117 -0.031 0.000 1.089 88 I CA -0.169 61.114 61.300 -0.029 0.000 1.354 88 I CB 0.583 38.569 38.000 -0.023 0.000 1.413 88 I HN 0.429 nan 8.210 nan 0.000 0.513 89 L N 5.529 126.732 121.223 -0.033 0.000 2.307 89 L HA 0.193 4.530 4.340 -0.006 0.000 0.211 89 L C 1.089 177.943 176.870 -0.027 0.000 1.099 89 L CA 0.437 55.257 54.840 -0.034 0.000 0.816 89 L CB -0.369 41.666 42.059 -0.040 0.000 0.952 89 L HN 0.758 nan 8.230 nan 0.000 0.455 90 E N -0.112 120.074 120.200 -0.024 0.000 2.372 90 E HA 0.701 5.048 4.350 -0.006 0.000 0.279 90 E C -0.902 175.688 176.600 -0.018 0.000 0.946 90 E CA -0.073 56.315 56.400 -0.020 0.000 0.769 90 E CB 1.277 30.965 29.700 -0.019 0.000 1.230 90 E HN 0.131 nan 8.360 nan 0.000 0.442 91 E N -1.022 119.169 120.200 -0.015 0.000 2.317 91 E HA 0.754 5.101 4.350 -0.006 0.000 0.270 91 E C -0.634 175.960 176.600 -0.011 0.000 0.885 91 E CA -0.261 56.131 56.400 -0.013 0.000 0.760 91 E CB 1.588 31.281 29.700 -0.012 0.000 1.227 91 E HN 1.534 nan 8.360 nan 0.000 0.434 92 D N 0.750 121.143 120.400 -0.010 0.000 2.358 92 D HA 0.439 5.075 4.640 -0.006 0.000 0.253 92 D C 0.177 176.472 176.300 -0.008 0.000 1.288 92 D CA 0.054 54.049 54.000 -0.009 0.000 0.950 92 D CB 1.020 41.815 40.800 -0.008 0.000 1.197 92 D HN 0.463 nan 8.370 nan 0.000 0.550 93 D N 0.761 121.156 120.400 -0.008 0.000 2.218 93 D HA -0.152 4.485 4.640 -0.006 0.000 0.204 93 D C 1.674 177.970 176.300 -0.006 0.000 0.976 93 D CA 1.346 55.341 54.000 -0.007 0.000 0.853 93 D CB 0.336 41.132 40.800 -0.007 0.000 0.939 93 D HN 0.377 nan 8.370 nan 0.000 0.481 94 N N -0.219 118.477 118.700 -0.006 0.000 2.080 94 N HA -0.137 4.600 4.740 -0.006 0.000 0.189 94 N C 2.014 177.521 175.510 -0.005 0.000 1.036 94 N CA 1.599 54.646 53.050 -0.005 0.000 0.846 94 N CB -0.994 37.490 38.487 -0.005 0.000 1.015 94 N HN 0.340 nan 8.380 nan 0.000 0.423 95 L N -0.009 121.211 121.223 -0.006 0.000 2.376 95 L HA 0.309 4.646 4.340 -0.006 0.000 0.219 95 L C 1.654 178.520 176.870 -0.006 0.000 1.133 95 L CA 1.434 56.270 54.840 -0.006 0.000 0.816 95 L CB -1.802 40.253 42.059 -0.006 0.000 0.933 95 L HN 0.383 nan 8.230 nan 0.000 0.449 96 G N -0.105 108.691 108.800 -0.007 0.000 2.198 96 G HA2 -0.104 3.852 3.960 -0.006 0.000 0.257 96 G HA3 -0.104 3.852 3.960 -0.006 0.000 0.257 96 G C 0.324 175.219 174.900 -0.008 0.000 1.042 96 G CA 1.042 46.138 45.100 -0.007 0.000 0.791 96 G HN 1.731 nan 8.290 nan 0.000 0.502 100 I N 2.199 122.752 120.570 -0.027 0.000 2.474 100 I HA 0.702 4.869 4.170 -0.006 0.000 0.294 100 I C 0.624 176.719 176.117 -0.036 0.000 1.005 100 I CA -1.052 60.230 61.300 -0.031 0.000 1.113 100 I CB 1.750 39.734 38.000 -0.026 0.000 1.289 100 I HN 0.829 nan 8.210 nan 0.000 0.436 101 A N 4.611 127.404 122.820 -0.044 0.000 2.351 101 A HA 0.536 4.852 4.320 -0.006 0.000 0.257 101 A C -0.351 177.204 177.584 -0.050 0.000 1.087 101 A CA 0.009 52.015 52.037 -0.053 0.000 0.798 101 A CB 0.685 19.646 19.000 -0.066 0.000 1.033 101 A HN 0.718 nan 8.150 nan 0.000 0.488 102 E N 1.517 121.686 120.200 -0.051 0.000 2.294 102 E HA 0.497 4.844 4.350 -0.006 0.000 0.272 102 E C -3.016 173.553 176.600 -0.051 0.000 0.896 102 E CA -1.768 54.605 56.400 -0.046 0.000 0.802 102 E CB 1.667 31.347 29.700 -0.033 0.000 1.267 102 E HN 0.319 nan 8.360 nan 0.000 0.406 103 P HA -0.054 nan 4.420 nan 0.000 0.266 103 P C 0.670 177.948 177.300 -0.037 0.000 1.195 103 P CA -0.144 62.922 63.100 -0.057 0.000 0.768 103 P CB 0.846 32.508 31.700 -0.063 0.000 0.838 104 V N 1.565 121.459 119.914 -0.033 0.000 2.626 104 V HA -0.016 4.100 4.120 -0.006 0.000 0.252 104 V C 1.609 177.693 176.094 -0.017 0.000 1.067 104 V CA 2.416 64.703 62.300 -0.022 0.000 1.081 104 V CB -1.482 30.330 31.823 -0.018 0.000 0.686 104 V HN 1.042 nan 8.190 nan 0.000 0.468 105 G N -0.132 108.657 108.800 -0.018 0.000 2.433 105 G HA2 -0.115 3.841 3.960 -0.006 0.000 0.211 105 G HA3 -0.115 3.841 3.960 -0.006 0.000 0.211 105 G C -0.385 174.504 174.900 -0.019 0.000 1.214 105 G CA -0.231 44.861 45.100 -0.012 0.000 1.271 105 G HN 0.237 nan 8.290 nan 0.000 0.503 106 I N 2.037 122.590 120.570 -0.028 0.000 2.354 106 I HA 0.520 4.686 4.170 -0.006 0.000 0.292 106 I C -0.016 176.065 176.117 -0.060 0.000 0.989 106 I CA -0.603 60.665 61.300 -0.053 0.000 1.188 106 I CB 1.526 39.487 38.000 -0.064 0.000 1.342 106 I HN 0.293 nan 8.210 nan 0.000 0.457 107 I N 5.463 125.980 120.570 -0.088 0.000 2.428 107 I HA 0.212 4.379 4.170 -0.006 0.000 0.296 107 I C -0.002 176.041 176.117 -0.125 0.000 0.985 107 I CA -0.390 60.854 61.300 -0.094 0.000 1.260 107 I CB 1.616 39.551 38.000 -0.108 0.000 1.389 107 I HN 0.597 nan 8.210 nan 0.000 0.484 108 C N 5.592 124.843 119.300 -0.082 0.000 2.239 108 C HA 0.744 5.201 4.460 -0.006 0.000 0.325 108 C C 0.614 175.578 174.990 -0.044 0.000 1.231 108 C CA -0.382 58.593 59.018 -0.072 0.000 1.652 108 C CB -1.064 26.661 27.740 -0.025 0.000 2.284 108 C HN 0.913 nan 8.230 nan 0.000 0.499 109 G N 7.815 116.572 108.800 -0.070 0.000 2.347 109 G HA2 0.555 4.511 3.960 -0.006 0.000 0.314 109 G HA3 0.555 4.511 3.960 -0.006 0.000 0.314 109 G C -0.405 174.623 174.900 0.214 0.000 1.126 109 G CA -0.396 44.753 45.100 0.081 0.000 0.929 109 G HN 0.767 nan 8.290 nan 0.000 0.441 110 I N 2.990 123.666 120.570 0.175 0.000 2.325 110 I HA 0.237 4.404 4.170 -0.006 0.000 0.291 110 I C -0.083 176.146 176.117 0.188 0.000 1.019 110 I CA -0.674 60.726 61.300 0.167 0.000 1.302 110 I CB 1.103 39.173 38.000 0.117 0.000 1.401 110 I HN -0.001 nan 8.210 nan 0.000 0.485 111 V N 8.685 128.708 119.914 0.182 0.000 2.459 111 V HA 0.437 4.553 4.120 -0.006 0.000 0.295 111 V C -2.012 174.150 176.094 0.114 0.000 1.029 111 V CA -1.408 60.970 62.300 0.131 0.000 0.874 111 V CB 1.999 33.861 31.823 0.065 0.000 0.985 111 V HN 0.633 nan 8.190 nan 0.000 0.438 112 P HA 0.289 nan 4.420 nan 0.000 0.280 112 P C 0.641 177.932 177.300 -0.014 0.000 1.272 112 P CA -0.310 62.822 63.100 0.054 0.000 0.819 112 P CB 0.960 32.678 31.700 0.029 0.000 1.122 113 T N -1.349 113.120 114.554 -0.142 0.000 2.929 113 T HA -0.108 4.238 4.350 -0.006 0.000 0.271 113 T C 1.668 176.300 174.700 -0.114 0.000 1.085 113 T CA 1.906 63.891 62.100 -0.192 0.000 1.125 113 T CB -0.693 67.942 68.868 -0.389 0.000 0.874 113 T HN 0.522 nan 8.240 nan 0.000 0.494 114 T N 1.202 115.704 114.554 -0.087 0.000 3.014 114 T HA 0.049 4.396 4.350 -0.006 0.000 0.263 114 T C 0.734 175.407 174.700 -0.044 0.000 1.078 114 T CA 0.465 62.526 62.100 -0.064 0.000 1.135 114 T CB -0.004 68.834 68.868 -0.051 0.000 0.895 114 T HN 0.202 nan 8.240 nan 0.000 0.480 115 N N 1.031 119.713 118.700 -0.030 0.000 2.703 115 N HA 0.214 4.950 4.740 -0.006 0.000 0.283 115 N C -2.365 173.130 175.510 -0.026 0.000 1.851 115 N CA -0.885 52.153 53.050 -0.020 0.000 0.826 115 N CB 1.831 40.320 38.487 0.003 0.000 1.239 115 N HN 0.326 nan 8.380 nan 0.000 0.495 116 P HA -0.162 nan 4.420 nan 0.000 0.215 116 P C 1.463 178.705 177.300 -0.098 0.000 1.153 116 P CA 1.753 64.813 63.100 -0.068 0.000 0.853 116 P CB 0.201 31.857 31.700 -0.073 0.000 0.788 117 T N -2.523 111.983 114.554 -0.080 0.000 2.901 117 T HA -0.035 4.311 4.350 -0.006 0.000 0.252 117 T C 2.178 176.851 174.700 -0.046 0.000 1.035 117 T CA 1.478 63.525 62.100 -0.088 0.000 1.142 117 T CB -1.296 67.529 68.868 -0.073 0.000 0.869 117 T HN 0.187 nan 8.240 nan 0.000 0.442 118 S N 2.110 117.806 115.700 -0.005 0.000 2.383 118 S HA -0.178 4.288 4.470 -0.006 0.000 0.229 118 S C 2.383 177.046 174.600 0.104 0.000 1.030 118 S CA 1.893 60.120 58.200 0.046 0.000 1.002 118 S CB -1.644 61.580 63.200 0.040 0.000 0.829 118 S HN 0.823 nan 8.310 nan 0.000 0.467 119 T N 0.227 114.830 114.554 0.083 0.000 2.904 119 T HA 0.247 4.593 4.350 -0.006 0.000 0.267 119 T C 1.908 176.696 174.700 0.146 0.000 1.059 119 T CA 1.021 63.230 62.100 0.182 0.000 1.137 119 T CB -0.645 68.314 68.868 0.153 0.000 0.879 119 T HN 0.520 nan 8.240 nan 0.000 0.467 120 A N 1.456 124.227 122.820 -0.082 0.000 1.872 120 A HA 0.193 4.509 4.320 -0.006 0.000 0.214 120 A C 2.366 179.898 177.584 -0.086 0.000 1.187 120 A CA 1.248 53.057 52.037 -0.381 0.000 0.614 120 A CB -0.781 17.838 19.000 -0.634 0.000 0.826 120 A HN 0.585 nan 8.150 nan 0.000 0.442 121 I N -1.437 119.137 120.570 0.007 0.000 2.127 121 I HA -0.266 3.900 4.170 -0.006 0.000 0.241 121 I C 2.392 178.631 176.117 0.205 0.000 1.075 121 I CA 1.879 63.235 61.300 0.095 0.000 1.334 121 I CB -0.428 37.624 38.000 0.086 0.000 1.040 121 I HN 0.479 nan 8.210 nan 0.000 0.405 122 F N 2.172 122.191 119.950 0.115 0.000 2.069 122 F HA -0.254 4.268 4.527 -0.008 0.000 0.298 122 F C 2.410 178.337 175.800 0.213 0.000 1.113 122 F CA 1.809 59.911 58.000 0.169 0.000 1.214 122 F CB -0.463 38.627 39.000 0.151 0.000 0.978 122 F HN -0.148 nan 8.300 nan 0.000 0.474 123 K N -0.046 120.292 120.400 -0.103 0.000 2.097 123 K HA -0.096 4.220 4.320 -0.006 0.000 0.205 123 K C 2.271 178.898 176.600 0.045 0.000 1.050 123 K CA 1.407 57.591 56.287 -0.171 0.000 0.938 123 K CB -0.365 32.253 32.500 0.197 0.000 0.718 123 K HN 0.209 nan 8.250 nan 0.000 0.442 124 S N 1.541 117.404 115.700 0.271 0.000 2.359 124 S HA -0.100 4.366 4.470 -0.006 0.000 0.224 124 S C 1.923 176.628 174.600 0.176 0.000 1.035 124 S CA 1.163 59.519 58.200 0.261 0.000 1.018 124 S CB -0.233 63.147 63.200 0.299 0.000 0.876 124 S HN 0.191 nan 8.310 nan 0.000 0.448 125 L N 1.302 122.636 121.223 0.185 0.000 2.093 125 L HA -0.035 4.301 4.340 -0.006 0.000 0.208 125 L C 2.346 179.441 176.870 0.374 0.000 1.085 125 L CA 1.043 56.066 54.840 0.305 0.000 0.755 125 L CB -0.674 41.548 42.059 0.270 0.000 0.904 125 L HN 0.431 nan 8.230 nan 0.000 0.435 126 I N -3.897 116.743 120.570 0.115 0.000 2.617 126 I HA -0.084 4.082 4.170 -0.006 0.000 0.256 126 I C 2.368 178.449 176.117 -0.060 0.000 1.167 126 I CA 0.858 62.140 61.300 -0.030 0.000 1.469 126 I CB -0.222 37.633 38.000 -0.242 0.000 1.098 126 I HN 0.014 nan 8.210 nan 0.000 0.436 127 S N 2.149 117.836 115.700 -0.022 0.000 2.355 127 S HA -0.023 4.444 4.470 -0.006 0.000 0.222 127 S C 1.994 176.654 174.600 0.100 0.000 1.031 127 S CA 1.432 59.633 58.200 0.002 0.000 0.993 127 S CB -0.651 62.539 63.200 -0.017 0.000 0.859 127 S HN 0.432 nan 8.310 nan 0.000 0.453 128 L N 1.292 122.627 121.223 0.186 0.000 2.042 128 L HA -0.151 4.186 4.340 -0.006 0.000 0.210 128 L C 2.499 179.517 176.870 0.247 0.000 1.076 128 L CA 1.314 56.360 54.840 0.344 0.000 0.749 128 L CB -0.420 41.840 42.059 0.334 0.000 0.893 128 L HN 0.213 nan 8.230 nan 0.000 0.432 129 K N 0.166 120.599 120.400 0.056 0.000 2.280 129 K HA -0.118 4.198 4.320 -0.006 0.000 0.202 129 K C 1.465 177.919 176.600 -0.243 0.000 1.047 129 K CA 1.682 57.800 56.287 -0.282 0.000 0.942 129 K CB -0.207 31.838 32.500 -0.758 0.000 0.739 129 K HN 0.416 nan 8.250 nan 0.000 0.457 130 T N -2.992 111.468 114.554 -0.156 0.000 3.129 130 T HA 0.325 4.672 4.350 -0.006 0.000 0.267 130 T C -0.016 174.586 174.700 -0.163 0.000 1.018 130 T CA -0.436 61.564 62.100 -0.166 0.000 0.903 130 T CB -0.111 68.672 68.868 -0.141 0.000 1.067 130 T HN 0.229 nan 8.240 nan 0.000 0.549 131 R N 0.793 121.164 120.500 -0.215 0.000 3.651 131 R HA -0.112 4.224 4.340 -0.006 0.000 0.292 131 R C -0.570 175.727 176.300 -0.006 0.000 1.161 131 R CA 0.371 56.231 56.100 -0.400 0.000 0.787 131 R CB -1.976 28.015 30.300 -0.515 0.000 1.249 131 R HN 0.471 nan 8.270 nan 0.000 0.476 132 N N -0.696 118.070 118.700 0.109 0.000 2.482 132 N HA 0.482 5.219 4.740 -0.006 0.000 0.279 132 N C 0.457 176.031 175.510 0.106 0.000 1.182 132 N CA 0.364 53.459 53.050 0.075 0.000 0.969 132 N CB 1.351 39.838 38.487 0.000 0.000 1.201 132 N HN 0.240 nan 8.380 nan 0.000 0.523 133 G N -0.159 108.649 108.800 0.013 0.000 2.434 133 G HA2 0.675 4.632 3.960 -0.006 0.000 0.330 133 G HA3 0.675 4.632 3.960 -0.006 0.000 0.330 133 G C -0.867 173.968 174.900 -0.107 0.000 1.155 133 G CA -0.351 44.714 45.100 -0.058 0.000 0.917 133 G HN 0.497 nan 8.290 nan 0.000 0.493 134 I N 0.205 120.670 120.570 -0.176 0.000 2.656 134 I HA 0.546 4.712 4.170 -0.006 0.000 0.292 134 I C -1.292 174.595 176.117 -0.384 0.000 1.144 134 I CA -1.111 60.009 61.300 -0.301 0.000 1.038 134 I CB 2.049 39.819 38.000 -0.383 0.000 1.244 134 I HN 0.343 nan 8.210 nan 0.000 0.420 135 I N 7.159 127.500 120.570 -0.381 0.000 2.418 135 I HA 0.354 4.521 4.170 -0.006 0.000 0.287 135 I C -1.112 174.851 176.117 -0.257 0.000 1.008 135 I CA -0.480 60.657 61.300 -0.272 0.000 1.104 135 I CB 1.433 39.341 38.000 -0.154 0.000 1.264 135 I HN 0.315 nan 8.210 nan 0.000 0.438 136 F N 3.665 123.698 119.950 0.138 0.000 2.410 136 F HA 0.265 4.788 4.527 -0.007 0.000 0.348 136 F C 1.016 176.895 175.800 0.131 0.000 1.106 136 F CA -0.283 57.801 58.000 0.140 0.000 1.163 136 F CB 1.489 40.589 39.000 0.167 0.000 1.129 136 F HN 0.312 nan 8.300 nan 0.000 0.516 137 S N 5.222 121.096 115.700 0.290 0.000 2.457 137 S HA 0.519 4.986 4.470 -0.006 0.000 0.216 137 S C -1.925 172.778 174.600 0.172 0.000 1.392 137 S CA -1.148 57.162 58.200 0.184 0.000 1.102 137 S CB -0.483 62.786 63.200 0.115 0.000 1.114 137 S HN 0.559 nan 8.310 nan 0.000 0.484 138 P HA 0.204 nan 4.420 nan 0.000 0.271 138 P C -0.664 176.700 177.300 0.106 0.000 1.233 138 P CA 0.047 63.215 63.100 0.114 0.000 0.789 138 P CB 0.159 31.901 31.700 0.071 0.000 0.951 139 H N 2.279 121.365 119.070 0.027 0.000 2.548 139 H HA 0.278 4.830 4.556 -0.006 0.000 0.331 139 H C -1.387 173.947 175.328 0.010 0.000 1.093 139 H CA -0.883 55.177 56.048 0.020 0.000 1.367 139 H CB 1.180 30.948 29.762 0.011 0.000 1.455 139 H HN 0.205 nan 8.280 nan 0.000 0.519 140 P HA -0.339 nan 4.420 nan 0.000 0.219 140 P C 1.590 178.971 177.300 0.136 0.000 1.161 140 P CA 2.884 66.016 63.100 0.054 0.000 0.909 140 P CB 0.075 31.774 31.700 -0.003 0.000 0.793 141 R N -0.503 120.168 120.500 0.285 0.000 2.200 141 R HA 0.138 4.474 4.340 -0.006 0.000 0.234 141 R C 1.748 178.075 176.300 0.046 0.000 1.127 141 R CA 1.890 58.069 56.100 0.131 0.000 0.989 141 R CB -1.648 28.694 30.300 0.070 0.000 0.869 141 R HN 0.389 nan 8.270 nan 0.000 0.459 142 A N -1.538 121.314 122.820 0.053 0.000 2.806 142 A HA 0.556 4.873 4.320 -0.006 0.000 0.266 142 A C 1.663 179.239 177.584 -0.013 0.000 0.926 142 A CA 0.624 52.660 52.037 -0.002 0.000 1.068 142 A CB -0.020 18.962 19.000 -0.030 0.000 1.189 142 A HN 0.585 nan 8.150 nan 0.000 0.481 143 K N 0.843 121.244 120.400 0.002 0.000 2.009 143 K HA -0.205 4.112 4.320 -0.006 0.000 0.210 143 K C 1.484 178.034 176.600 -0.084 0.000 1.049 143 K CA 2.040 58.316 56.287 -0.018 0.000 0.929 143 K CB -0.974 31.530 32.500 0.006 0.000 0.714 143 K HN 0.620 nan 8.250 nan 0.000 0.440 144 N N 0.402 119.054 118.700 -0.081 0.000 2.188 144 N HA -0.091 4.646 4.740 -0.006 0.000 0.184 144 N C 2.187 177.606 175.510 -0.151 0.000 1.018 144 N CA 1.511 54.490 53.050 -0.119 0.000 0.858 144 N CB -0.167 38.272 38.487 -0.079 0.000 0.989 144 N HN 0.453 nan 8.380 nan 0.000 0.426 145 S N 0.381 116.010 115.700 -0.119 0.000 2.359 145 S HA -0.181 4.286 4.470 -0.006 0.000 0.223 145 S C 2.219 176.712 174.600 -0.179 0.000 1.039 145 S CA 2.087 60.212 58.200 -0.126 0.000 1.042 145 S CB -0.670 62.472 63.200 -0.096 0.000 0.915 145 S HN 0.581 nan 8.310 nan 0.000 0.439 146 T N 2.072 116.509 114.554 -0.195 0.000 2.770 146 T HA -0.063 4.283 4.350 -0.006 0.000 0.263 146 T C 1.622 176.081 174.700 -0.402 0.000 1.039 146 T CA 1.393 63.325 62.100 -0.280 0.000 1.142 146 T CB -0.470 68.248 68.868 -0.251 0.000 0.868 146 T HN 0.236 nan 8.240 nan 0.000 0.435 147 N N 1.764 120.202 118.700 -0.438 0.000 2.223 147 N HA -0.058 4.678 4.740 -0.006 0.000 0.185 147 N C 1.410 176.422 175.510 -0.829 0.000 1.016 147 N CA 1.368 53.923 53.050 -0.825 0.000 0.863 147 N CB -0.492 37.435 38.487 -0.933 0.000 0.983 147 N HN 0.533 nan 8.380 nan 0.000 0.429 148 D N 0.369 120.489 120.400 -0.467 0.000 2.234 148 D HA 0.087 4.724 4.640 -0.006 0.000 0.205 148 D C 1.787 177.934 176.300 -0.256 0.000 0.962 148 D CA 0.532 54.339 54.000 -0.321 0.000 0.855 148 D CB -0.121 40.560 40.800 -0.198 0.000 0.951 148 D HN 0.195 nan 8.370 nan 0.000 0.500 149 A N 1.115 123.779 122.820 -0.261 0.000 1.855 149 A HA 0.009 4.325 4.320 -0.006 0.000 0.215 149 A C 2.307 179.777 177.584 -0.191 0.000 1.191 149 A CA 1.986 53.904 52.037 -0.197 0.000 0.613 149 A CB -0.876 18.003 19.000 -0.202 0.000 0.829 149 A HN 0.204 nan 8.150 nan 0.000 0.442 150 A N -0.321 122.326 122.820 -0.289 0.000 1.892 150 A HA -0.093 4.224 4.320 -0.006 0.000 0.218 150 A C 2.417 179.982 177.584 -0.032 0.000 1.188 150 A CA 3.415 55.383 52.037 -0.115 0.000 0.631 150 A CB -1.129 17.829 19.000 -0.069 0.000 0.822 150 A HN 0.771 nan 8.150 nan 0.000 0.447 151 K N -0.396 119.835 120.400 -0.282 0.000 2.032 151 K HA -0.011 4.306 4.320 -0.006 0.000 0.209 151 K C 2.117 178.728 176.600 0.019 0.000 1.048 151 K CA 1.698 57.950 56.287 -0.058 0.000 0.927 151 K CB -1.319 31.083 32.500 -0.164 0.000 0.712 151 K HN 0.587 nan 8.250 nan 0.000 0.441 152 L N 0.458 121.657 121.223 -0.040 0.000 2.042 152 L HA -0.140 4.196 4.340 -0.006 0.000 0.210 152 L C 2.459 179.339 176.870 0.017 0.000 1.076 152 L CA 1.462 56.294 54.840 -0.013 0.000 0.749 152 L CB -0.063 41.975 42.059 -0.035 0.000 0.893 152 L HN 0.227 nan 8.230 nan 0.000 0.432 153 V N -0.536 119.395 119.914 0.028 0.000 2.453 153 V HA -0.261 3.856 4.120 -0.006 0.000 0.247 153 V C 2.373 178.512 176.094 0.075 0.000 1.048 153 V CA 1.582 63.913 62.300 0.053 0.000 1.049 153 V CB -0.449 31.417 31.823 0.072 0.000 0.672 153 V HN 0.433 nan 8.190 nan 0.000 0.457 154 L N 0.202 121.492 121.223 0.112 0.000 1.970 154 L HA -0.237 4.100 4.340 -0.006 0.000 0.212 154 L C 2.467 179.379 176.870 0.069 0.000 1.071 154 L CA 2.363 57.271 54.840 0.113 0.000 0.751 154 L CB -0.586 41.602 42.059 0.215 0.000 0.889 154 L HN 0.363 nan 8.230 nan 0.000 0.432 155 D N 0.018 120.464 120.400 0.076 0.000 2.123 155 D HA -0.179 4.458 4.640 -0.006 0.000 0.196 155 D C 2.112 178.435 176.300 0.038 0.000 0.992 155 D CA 1.479 55.512 54.000 0.054 0.000 0.833 155 D CB -0.115 40.716 40.800 0.051 0.000 0.954 155 D HN 0.450 nan 8.370 nan 0.000 0.455 156 A N 0.786 123.627 122.820 0.035 0.000 1.930 156 A HA 0.012 4.329 4.320 -0.006 0.000 0.217 156 A C 2.279 179.886 177.584 0.038 0.000 1.175 156 A CA 2.031 54.085 52.037 0.028 0.000 0.627 156 A CB -0.612 18.399 19.000 0.018 0.000 0.815 156 A HN 0.239 nan 8.150 nan 0.000 0.443 157 A N -0.346 122.497 122.820 0.039 0.000 1.855 157 A HA 0.006 4.323 4.320 -0.006 0.000 0.215 157 A C 2.186 179.787 177.584 0.028 0.000 1.191 157 A CA 1.756 53.815 52.037 0.037 0.000 0.613 157 A CB -1.072 17.933 19.000 0.007 0.000 0.829 157 A HN 0.458 nan 8.150 nan 0.000 0.442 158 V N 0.091 120.013 119.914 0.013 0.000 2.392 158 V HA -0.275 3.842 4.120 -0.006 0.000 0.249 158 V C 2.915 179.033 176.094 0.041 0.000 1.059 158 V CA 1.977 64.287 62.300 0.017 0.000 1.051 158 V CB -1.358 30.472 31.823 0.012 0.000 0.658 158 V HN 0.600 nan 8.190 nan 0.000 0.455 159 A N -0.424 122.420 122.820 0.041 0.000 2.119 159 A HA 0.223 4.540 4.320 -0.006 0.000 0.217 159 A C 2.108 179.725 177.584 0.055 0.000 1.153 159 A CA 1.425 53.487 52.037 0.043 0.000 0.692 159 A CB -0.349 18.671 19.000 0.034 0.000 0.799 159 A HN 0.606 nan 8.150 nan 0.000 0.458 160 A N -2.182 120.681 122.820 0.071 0.000 2.348 160 A HA 0.488 4.805 4.320 -0.006 0.000 0.224 160 A C 1.351 179.015 177.584 0.133 0.000 1.227 160 A CA 0.982 53.075 52.037 0.093 0.000 0.885 160 A CB -0.238 18.822 19.000 0.100 0.000 0.933 160 A HN 1.589 nan 8.150 nan 0.000 0.506 161 G N -2.050 106.830 108.800 0.134 0.000 2.234 161 G HA2 0.261 4.218 3.960 -0.006 0.000 0.153 161 G HA3 0.261 4.218 3.960 -0.006 0.000 0.153 161 G C 0.311 175.357 174.900 0.243 0.000 1.013 161 G CA -0.037 45.173 45.100 0.183 0.000 0.712 161 G HN 1.292 nan 8.290 nan 0.000 0.491 162 A N 0.755 123.649 122.820 0.123 0.000 2.371 162 A HA 0.732 5.049 4.320 -0.006 0.000 0.257 162 A C -1.690 175.855 177.584 -0.065 0.000 1.089 162 A CA -0.887 51.124 52.037 -0.043 0.000 0.794 162 A CB 0.126 19.007 19.000 -0.198 0.000 1.029 162 A HN 0.117 nan 8.150 nan 0.000 0.488 163 P HA 0.219 nan 4.420 nan 0.000 0.267 163 P C 1.246 178.479 177.300 -0.111 0.000 1.200 163 P CA 0.699 63.748 63.100 -0.084 0.000 0.772 163 P CB 0.448 32.075 31.700 -0.121 0.000 0.855 164 K N 2.498 122.863 120.400 -0.058 0.000 2.034 164 K HA -0.202 4.115 4.320 -0.006 0.000 0.214 164 K C 1.004 177.549 176.600 -0.092 0.000 1.051 164 K CA 2.252 58.505 56.287 -0.057 0.000 0.931 164 K CB -1.356 31.120 32.500 -0.040 0.000 0.715 164 K HN 0.619 nan 8.250 nan 0.000 0.446 165 D N -0.630 119.700 120.400 -0.117 0.000 2.894 165 D HA 0.172 4.808 4.640 -0.006 0.000 0.273 165 D C 0.607 176.803 176.300 -0.174 0.000 1.328 165 D CA -0.313 53.595 54.000 -0.153 0.000 0.845 165 D CB 0.506 41.214 40.800 -0.154 0.000 1.072 165 D HN 0.233 nan 8.370 nan 0.000 0.484 166 I N 0.411 120.860 120.570 -0.201 0.000 2.676 166 I HA -0.001 4.166 4.170 -0.006 0.000 0.259 166 I C 0.381 176.389 176.117 -0.181 0.000 1.194 166 I CA 1.004 62.150 61.300 -0.256 0.000 1.473 166 I CB 0.205 37.904 38.000 -0.501 0.000 1.096 166 I HN -0.023 nan 8.210 nan 0.000 0.443 167 I N -0.541 119.959 120.570 -0.117 0.000 2.608 167 I HA 0.572 4.739 4.170 -0.006 0.000 0.295 167 I C 0.375 176.417 176.117 -0.125 0.000 1.049 167 I CA -0.517 60.760 61.300 -0.039 0.000 1.063 167 I CB 1.763 39.861 38.000 0.164 0.000 1.248 167 I HN 0.011 nan 8.210 nan 0.000 0.424 168 G N 3.312 112.020 108.800 -0.154 0.000 3.135 168 G HA2 0.809 4.766 3.960 -0.006 0.000 0.278 168 G HA3 0.809 4.766 3.960 -0.006 0.000 0.278 168 G C -2.332 172.580 174.900 0.020 0.000 1.302 168 G CA -0.601 44.220 45.100 -0.464 0.000 0.880 168 G HN 0.762 nan 8.290 nan 0.000 0.574 169 W N -1.850 119.480 121.300 0.051 0.000 3.173 169 W HA 0.611 5.267 4.660 -0.007 0.000 0.313 169 W C -1.466 175.080 176.519 0.045 0.000 1.228 169 W CA -1.286 56.116 57.345 0.094 0.000 1.185 169 W CB 0.471 30.020 29.460 0.147 0.000 1.390 169 W HN 0.454 nan 8.180 nan 0.000 0.568 170 I N 3.359 124.098 120.570 0.281 0.000 2.337 170 I HA 0.035 4.201 4.170 -0.006 0.000 0.291 170 I C 0.663 176.936 176.117 0.259 0.000 1.046 170 I CA -0.036 61.370 61.300 0.177 0.000 1.324 170 I CB 0.649 38.713 38.000 0.107 0.000 1.409 170 I HN 0.549 nan 8.210 nan 0.000 0.494 171 D N 4.569 125.116 120.400 0.246 0.000 2.097 171 D HA -0.126 4.511 4.640 -0.006 0.000 0.197 171 D C 1.098 177.479 176.300 0.135 0.000 0.984 171 D CA 1.368 55.521 54.000 0.256 0.000 0.826 171 D CB 0.357 41.287 40.800 0.216 0.000 0.973 171 D HN 0.682 nan 8.370 nan 0.000 0.460 172 Q N 1.857 121.713 119.800 0.092 0.000 2.456 172 Q HA 0.455 4.791 4.340 -0.006 0.000 0.252 172 Q C -2.624 173.402 176.000 0.044 0.000 1.042 172 Q CA -1.795 54.042 55.803 0.056 0.000 0.766 172 Q CB 0.879 29.641 28.738 0.040 0.000 1.196 172 Q HN -0.007 nan 8.270 nan 0.000 0.504 173 P HA 0.416 nan 4.420 nan 0.000 0.271 173 P C -0.341 176.955 177.300 -0.007 0.000 1.218 173 P CA 0.086 63.197 63.100 0.018 0.000 0.780 173 P CB 1.397 33.100 31.700 0.005 0.000 0.901 174 S N -0.101 115.593 115.700 -0.010 0.000 2.671 174 S HA 0.337 4.804 4.470 -0.006 0.000 0.277 174 S C 0.814 175.401 174.600 -0.022 0.000 1.165 174 S CA -0.347 57.842 58.200 -0.018 0.000 0.822 174 S CB 0.759 63.957 63.200 -0.004 0.000 1.150 174 S HN 0.148 nan 8.310 nan 0.000 0.479 175 V N -1.753 118.148 119.914 -0.022 0.000 2.667 175 V HA 0.191 4.307 4.120 -0.006 0.000 0.252 175 V C 2.756 178.849 176.094 -0.002 0.000 1.065 175 V CA 2.002 64.293 62.300 -0.015 0.000 1.083 175 V CB -2.280 29.535 31.823 -0.013 0.000 0.692 175 V HN 1.018 nan 8.190 nan 0.000 0.468 176 E N 1.322 121.522 120.200 0.001 0.000 2.047 176 E HA -0.084 4.262 4.350 -0.006 0.000 0.191 176 E C 2.087 178.695 176.600 0.013 0.000 0.987 176 E CA 1.867 58.271 56.400 0.007 0.000 0.799 176 E CB -0.752 28.952 29.700 0.007 0.000 0.752 176 E HN 0.714 nan 8.360 nan 0.000 0.449 177 L N 0.043 121.273 121.223 0.012 0.000 2.179 177 L HA 0.081 4.418 4.340 -0.006 0.000 0.208 177 L C 3.293 180.175 176.870 0.021 0.000 1.096 177 L CA 1.186 56.036 54.840 0.017 0.000 0.779 177 L CB -0.265 41.805 42.059 0.017 0.000 0.922 177 L HN 0.434 nan 8.230 nan 0.000 0.443 178 S N 0.883 116.594 115.700 0.018 0.000 2.368 178 S HA -0.266 4.201 4.470 -0.006 0.000 0.225 178 S C 2.056 176.671 174.600 0.025 0.000 1.030 178 S CA 2.118 60.331 58.200 0.022 0.000 0.999 178 S CB -1.324 61.884 63.200 0.013 0.000 0.844 178 S HN 0.508 nan 8.310 nan 0.000 0.459 179 N N 1.070 119.783 118.700 0.022 0.000 2.331 179 N HA 0.387 5.123 4.740 -0.006 0.000 0.180 179 N C 2.196 177.727 175.510 0.034 0.000 1.019 179 N CA 1.616 54.681 53.050 0.025 0.000 0.881 179 N CB -0.759 37.739 38.487 0.018 0.000 0.972 179 N HN 0.770 nan 8.380 nan 0.000 0.435 180 A N 0.081 122.923 122.820 0.038 0.000 1.873 180 A HA 0.236 4.553 4.320 -0.006 0.000 0.215 180 A C 1.497 179.131 177.584 0.083 0.000 1.186 180 A CA 0.381 52.453 52.037 0.059 0.000 0.616 180 A CB -0.413 18.618 19.000 0.051 0.000 0.823 180 A HN 0.552 nan 8.150 nan 0.000 0.442 184 H N 1.687 120.752 119.070 -0.008 0.000 2.928 184 H HA 0.119 4.671 4.556 -0.006 0.000 0.338 184 H C 0.019 175.340 175.328 -0.012 0.000 1.047 184 H CA 0.685 56.726 56.048 -0.011 0.000 1.435 184 H CB 1.323 31.076 29.762 -0.016 0.000 1.428 184 H HN 0.321 nan 8.280 nan 0.000 0.590 185 D N 2.838 123.107 120.400 -0.218 0.000 2.178 185 D HA -0.126 4.511 4.640 -0.006 0.000 0.201 185 D C 0.780 177.121 176.300 0.068 0.000 0.980 185 D CA 1.186 55.142 54.000 -0.073 0.000 0.842 185 D CB 0.164 40.873 40.800 -0.153 0.000 0.948 185 D HN 0.597 nan 8.370 nan 0.000 0.472 186 D N -0.518 120.031 120.400 0.249 0.000 2.349 186 D HA 0.081 4.717 4.640 -0.006 0.000 0.214 186 D C 0.168 176.529 176.300 0.101 0.000 1.063 186 D CA -0.227 53.870 54.000 0.162 0.000 0.847 186 D CB 0.437 41.331 40.800 0.157 0.000 0.933 186 D HN 0.145 nan 8.370 nan 0.000 0.513 187 I N 0.951 121.597 120.570 0.127 0.000 2.396 187 I HA 0.155 4.321 4.170 -0.006 0.000 0.289 187 I C 1.277 177.414 176.117 0.034 0.000 1.056 187 I CA -0.167 61.157 61.300 0.041 0.000 1.365 187 I CB 1.599 39.619 38.000 0.032 0.000 1.407 187 I HN -0.126 nan 8.210 nan 0.000 0.509 188 A N 6.805 129.631 122.820 0.010 0.000 2.063 188 A HA 0.388 4.704 4.320 -0.006 0.000 0.211 188 A C 0.528 178.116 177.584 0.006 0.000 1.177 188 A CA 0.474 52.516 52.037 0.008 0.000 0.759 188 A CB 0.279 19.280 19.000 0.001 0.000 0.857 188 A HN 0.551 nan 8.150 nan 0.000 0.468 189 L N 0.679 121.902 121.223 0.000 0.000 2.434 189 L HA 0.462 4.799 4.340 -0.006 0.000 0.260 189 L C -1.946 174.925 176.870 0.002 0.000 0.983 189 L CA -0.953 53.889 54.840 0.003 0.000 0.820 189 L CB 2.165 44.224 42.059 -0.001 0.000 1.361 189 L HN 0.028 nan 8.230 nan 0.000 0.410 190 I N 4.632 125.209 120.570 0.012 0.000 2.362 190 I HA 0.353 4.520 4.170 -0.006 0.000 0.289 190 I C -0.277 175.855 176.117 0.025 0.000 0.994 190 I CA -0.487 60.824 61.300 0.018 0.000 1.158 190 I CB 1.475 39.491 38.000 0.027 0.000 1.315 190 I HN 0.437 nan 8.210 nan 0.000 0.451 191 L N 5.851 127.093 121.223 0.032 0.000 2.264 191 L HA 0.591 4.928 4.340 -0.006 0.000 0.287 191 L C 0.251 177.172 176.870 0.084 0.000 1.039 191 L CA -0.448 54.426 54.840 0.056 0.000 0.829 191 L CB 1.301 43.396 42.059 0.060 0.000 1.211 191 L HN 0.715 nan 8.230 nan 0.000 0.427 192 A N 2.736 125.604 122.820 0.080 0.000 2.285 192 A HA 0.693 5.009 4.320 -0.006 0.000 0.310 192 A C -0.193 177.448 177.584 0.094 0.000 1.266 192 A CA -0.358 51.730 52.037 0.086 0.000 0.832 192 A CB 1.341 20.380 19.000 0.066 0.000 1.163 192 A HN 0.582 nan 8.150 nan 0.000 0.499 200 K N 1.251 121.672 120.400 0.034 0.000 2.063 200 K HA 0.065 4.381 4.320 -0.006 0.000 0.208 200 K C 2.137 178.753 176.600 0.026 0.000 1.048 200 K CA 2.738 59.041 56.287 0.028 0.000 0.928 200 K CB -1.202 31.314 32.500 0.026 0.000 0.713 200 K HN 0.892 nan 8.250 nan 0.000 0.442 201 A N 0.987 123.824 122.820 0.029 0.000 1.940 201 A HA 0.211 4.527 4.320 -0.006 0.000 0.219 201 A C 2.792 180.392 177.584 0.027 0.000 1.176 201 A CA 2.223 54.276 52.037 0.026 0.000 0.631 201 A CB -0.845 18.172 19.000 0.028 0.000 0.814 201 A HN 0.943 nan 8.150 nan 0.000 0.446 202 A N -1.739 121.100 122.820 0.031 0.000 1.898 202 A HA 0.049 4.366 4.320 -0.006 0.000 0.216 202 A C 2.363 179.962 177.584 0.025 0.000 1.181 202 A CA 2.034 54.089 52.037 0.031 0.000 0.620 202 A CB -1.226 17.796 19.000 0.036 0.000 0.819 202 A HN 1.304 nan 8.150 nan 0.000 0.442 203 Y N -1.230 119.084 120.300 0.024 0.000 2.561 203 Y HA 0.172 4.718 4.550 -0.006 0.000 0.291 203 Y C 2.335 178.245 175.900 0.017 0.000 1.141 203 Y CA 1.382 59.493 58.100 0.020 0.000 1.303 203 Y CB -0.742 37.730 38.460 0.020 0.000 1.015 203 Y HN 0.398 nan 8.280 nan 0.000 0.547 204 S N -0.334 115.377 115.700 0.017 0.000 2.582 204 S HA 0.115 4.582 4.470 -0.006 0.000 0.234 204 S C 1.591 176.198 174.600 0.013 0.000 0.961 204 S CA 0.537 58.745 58.200 0.014 0.000 0.953 204 S CB -0.244 62.965 63.200 0.014 0.000 0.800 204 S HN 0.762 nan 8.310 nan 0.000 0.471 205 S N 0.069 115.778 115.700 0.015 0.000 2.540 205 S HA 0.455 4.922 4.470 -0.006 0.000 0.222 205 S C 1.484 176.091 174.600 0.012 0.000 1.008 205 S CA 0.428 58.637 58.200 0.015 0.000 0.939 205 S CB 0.286 63.498 63.200 0.019 0.000 0.865 205 S HN 0.665 nan 8.310 nan 0.000 0.499 206 G N 1.249 110.055 108.800 0.010 0.000 2.176 206 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.253 206 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.253 206 G C -0.039 174.867 174.900 0.009 0.000 0.979 206 G CA 0.108 45.213 45.100 0.007 0.000 0.641 206 G HN 0.461 nan 8.290 nan 0.000 0.530 207 K N 0.785 121.192 120.400 0.013 0.000 2.098 207 K HA 0.511 4.828 4.320 -0.006 0.000 0.258 207 K C -2.466 174.142 176.600 0.014 0.000 0.973 207 K CA -1.920 54.376 56.287 0.014 0.000 0.898 207 K CB 1.098 33.609 32.500 0.018 0.000 1.057 207 K HN -0.008 nan 8.250 nan 0.000 0.447 208 P HA 0.065 nan 4.420 nan 0.000 0.263 208 P C -1.294 176.017 177.300 0.018 0.000 1.195 208 P CA 0.143 63.253 63.100 0.016 0.000 0.762 208 P CB 0.532 32.241 31.700 0.016 0.000 0.799 209 A N 3.974 126.805 122.820 0.019 0.000 2.414 209 A HA 0.713 5.029 4.320 -0.006 0.000 0.306 209 A C -0.850 176.745 177.584 0.018 0.000 1.054 209 A CA -0.673 51.377 52.037 0.021 0.000 0.724 209 A CB 1.067 20.081 19.000 0.023 0.000 1.267 209 A HN 0.456 nan 8.150 nan 0.000 0.418 210 I N 2.191 122.771 120.570 0.017 0.000 2.382 210 I HA 0.466 4.633 4.170 -0.006 0.000 0.286 210 I C 0.702 176.834 176.117 0.026 0.000 1.002 210 I CA -0.443 60.860 61.300 0.005 0.000 1.135 210 I CB 2.019 40.002 38.000 -0.029 0.000 1.288 210 I HN 0.749 nan 8.210 nan 0.000 0.448 211 G N 5.794 114.612 108.800 0.030 0.000 2.332 211 G HA2 0.609 4.565 3.960 -0.006 0.000 0.310 211 G HA3 0.609 4.565 3.960 -0.006 0.000 0.310 211 G C -0.438 174.499 174.900 0.062 0.000 1.123 211 G CA -0.212 44.917 45.100 0.049 0.000 0.873 211 G HN 0.344 nan 8.290 nan 0.000 0.460 215 G N -0.691 108.068 108.800 -0.069 0.000 2.326 215 G HA2 0.425 4.381 3.960 -0.006 0.000 0.413 215 G HA3 0.425 4.381 3.960 -0.006 0.000 0.413 215 G C -1.781 173.095 174.900 -0.040 0.000 1.444 215 G CA 0.001 45.085 45.100 -0.028 0.000 1.002 215 G HN 1.022 nan 8.290 nan 0.000 0.649 216 N N -0.311 118.387 118.700 -0.003 0.000 2.426 216 N HA 0.556 5.293 4.740 -0.006 0.000 0.257 216 N C -0.254 175.269 175.510 0.022 0.000 1.002 216 N CA -0.299 52.752 53.050 0.001 0.000 0.942 216 N CB 1.622 40.098 38.487 -0.017 0.000 1.112 216 N HN 0.515 nan 8.380 nan 0.000 0.499 217 V N 6.526 126.462 119.914 0.037 0.000 2.328 217 V HA 0.443 4.559 4.120 -0.006 0.000 0.278 217 V C -1.973 174.179 176.094 0.098 0.000 1.021 217 V CA -1.397 60.945 62.300 0.071 0.000 0.838 217 V CB 1.269 33.137 31.823 0.075 0.000 0.999 217 V HN 0.612 nan 8.190 nan 0.000 0.447 218 P HA 0.488 nan 4.420 nan 0.000 0.282 218 P C -1.122 176.294 177.300 0.193 0.000 1.259 218 P CA -0.518 62.666 63.100 0.139 0.000 0.826 218 P CB 2.302 34.066 31.700 0.106 0.000 1.064 219 V N 2.207 122.249 119.914 0.214 0.000 2.525 219 V HA 0.213 4.329 4.120 -0.006 0.000 0.299 219 V C 0.097 176.333 176.094 0.236 0.000 1.034 219 V CA -0.784 61.662 62.300 0.244 0.000 0.863 219 V CB 2.152 34.136 31.823 0.270 0.000 0.999 219 V HN 0.249 nan 8.190 nan 0.000 0.423 220 V N 6.476 126.523 119.914 0.222 0.000 2.383 220 V HA 0.466 4.582 4.120 -0.006 0.000 0.275 220 V C -0.053 176.152 176.094 0.185 0.000 1.036 220 V CA -0.243 62.172 62.300 0.192 0.000 0.889 220 V CB 1.500 33.440 31.823 0.195 0.000 0.985 220 V HN 0.679 nan 8.190 nan 0.000 0.459 221 I N 5.483 126.156 120.570 0.172 0.000 2.328 221 I HA 0.348 4.514 4.170 -0.006 0.000 0.287 221 I C -0.015 176.179 176.117 0.128 0.000 1.012 221 I CA -0.579 60.804 61.300 0.139 0.000 1.195 221 I CB 1.362 39.384 38.000 0.037 0.000 1.350 221 I HN 0.688 nan 8.210 nan 0.000 0.464 222 D N 3.994 124.474 120.400 0.134 0.000 2.466 222 D HA 0.122 4.759 4.640 -0.006 0.000 0.262 222 D C 0.731 177.073 176.300 0.070 0.000 1.177 222 D CA -0.495 53.589 54.000 0.139 0.000 1.035 222 D CB 0.767 41.682 40.800 0.191 0.000 1.105 222 D HN 0.479 nan 8.370 nan 0.000 0.551 223 E N -1.376 118.859 120.200 0.058 0.000 2.338 223 E HA -0.064 4.283 4.350 -0.006 0.000 0.197 223 E C 1.471 178.072 176.600 0.003 0.000 1.007 223 E CA 1.505 57.922 56.400 0.030 0.000 0.849 223 E CB -0.508 29.209 29.700 0.028 0.000 0.774 223 E HN 0.660 nan 8.360 nan 0.000 0.506 224 T N -2.092 112.456 114.554 -0.011 0.000 3.086 224 T HA 0.455 4.801 4.350 -0.006 0.000 0.250 224 T C 0.915 175.604 174.700 -0.017 0.000 1.074 224 T CA -0.088 61.997 62.100 -0.026 0.000 0.988 224 T CB 0.093 68.929 68.868 -0.054 0.000 0.988 224 T HN 0.177 nan 8.240 nan 0.000 0.530 225 A N 1.661 124.481 122.820 -0.000 0.000 2.406 225 A HA 0.357 4.674 4.320 -0.006 0.000 0.243 225 A C 0.341 177.923 177.584 -0.004 0.000 1.082 225 A CA -0.415 51.633 52.037 0.018 0.000 0.786 225 A CB -0.076 18.955 19.000 0.051 0.000 1.029 225 A HN 0.394 nan 8.150 nan 0.000 0.495 226 D N 1.436 121.839 120.400 0.006 0.000 2.352 226 D HA 0.128 4.764 4.640 -0.006 0.000 0.245 226 D C 1.124 177.388 176.300 -0.060 0.000 1.224 226 D CA -0.387 53.603 54.000 -0.017 0.000 0.879 226 D CB 0.152 40.953 40.800 0.001 0.000 1.057 226 D HN 0.267 nan 8.370 nan 0.000 0.491 227 I N 3.960 124.482 120.570 -0.080 0.000 2.179 227 I HA -0.250 3.916 4.170 -0.006 0.000 0.242 227 I C 2.078 178.098 176.117 -0.161 0.000 1.088 227 I CA 1.164 62.382 61.300 -0.137 0.000 1.357 227 I CB -0.573 37.349 38.000 -0.130 0.000 1.051 227 I HN 0.433 nan 8.210 nan 0.000 0.409 228 K N 0.541 120.881 120.400 -0.100 0.000 2.097 228 K HA -0.174 4.143 4.320 -0.006 0.000 0.206 228 K C 2.516 179.074 176.600 -0.069 0.000 1.049 228 K CA 1.869 58.117 56.287 -0.064 0.000 0.933 228 K CB -0.317 32.171 32.500 -0.020 0.000 0.717 228 K HN 0.361 nan 8.250 nan 0.000 0.442 229 R N 1.205 121.663 120.500 -0.071 0.000 2.062 229 R HA 0.065 4.402 4.340 -0.006 0.000 0.231 229 R C 2.381 178.570 176.300 -0.186 0.000 1.136 229 R CA 1.556 57.618 56.100 -0.063 0.000 0.948 229 R CB -1.565 28.736 30.300 0.002 0.000 0.845 229 R HN 0.329 nan 8.270 nan 0.000 0.430 230 A N 0.542 123.157 122.820 -0.342 0.000 1.892 230 A HA -0.093 4.224 4.320 -0.006 0.000 0.218 230 A C 2.596 179.802 177.584 -0.631 0.000 1.188 230 A CA 2.053 53.559 52.037 -0.885 0.000 0.631 230 A CB -0.787 17.704 19.000 -0.849 0.000 0.822 230 A HN 0.377 nan 8.150 nan 0.000 0.447 231 V N -0.355 119.303 119.914 -0.427 0.000 2.343 231 V HA -0.247 3.869 4.120 -0.006 0.000 0.247 231 V C 3.041 178.912 176.094 -0.373 0.000 1.051 231 V CA 2.069 64.137 62.300 -0.388 0.000 1.036 231 V CB -1.239 30.311 31.823 -0.455 0.000 0.654 231 V HN 0.651 nan 8.190 nan 0.000 0.451 232 A N -0.790 121.808 122.820 -0.369 0.000 1.898 232 A HA -0.175 4.142 4.320 -0.006 0.000 0.216 232 A C 2.489 179.981 177.584 -0.153 0.000 1.181 232 A CA 2.035 53.865 52.037 -0.345 0.000 0.620 232 A CB -0.675 18.303 19.000 -0.036 0.000 0.819 232 A HN 0.479 nan 8.150 nan 0.000 0.442 233 S N -0.336 115.293 115.700 -0.118 0.000 2.351 233 S HA -0.165 4.302 4.470 -0.006 0.000 0.220 233 S C 1.894 176.499 174.600 0.008 0.000 1.035 233 S CA 1.629 59.822 58.200 -0.012 0.000 1.031 233 S CB -0.573 62.672 63.200 0.075 0.000 0.928 233 S HN 0.330 nan 8.310 nan 0.000 0.433 234 V N 1.746 121.625 119.914 -0.057 0.000 2.568 234 V HA -0.102 4.014 4.120 -0.006 0.000 0.253 234 V C 1.261 177.376 176.094 0.034 0.000 1.072 234 V CA 1.177 63.492 62.300 0.025 0.000 1.084 234 V CB -0.725 31.099 31.823 0.001 0.000 0.676 234 V HN 0.278 nan 8.190 nan 0.000 0.469 238 K N 2.538 122.984 120.400 0.077 0.000 2.280 238 K HA 0.055 4.372 4.320 -0.006 0.000 0.202 238 K C 2.074 178.714 176.600 0.067 0.000 1.047 238 K CA 1.898 58.223 56.287 0.063 0.000 0.942 238 K CB -0.857 31.665 32.500 0.036 0.000 0.739 238 K HN 0.865 nan 8.250 nan 0.000 0.457 239 T N -2.785 111.823 114.554 0.090 0.000 3.023 239 T HA 0.096 4.443 4.350 -0.006 0.000 0.249 239 T C 0.685 175.442 174.700 0.095 0.000 1.050 239 T CA -0.569 61.576 62.100 0.076 0.000 1.088 239 T CB -0.373 68.538 68.868 0.073 0.000 0.946 239 T HN -0.009 nan 8.240 nan 0.000 0.480 240 F N 4.042 123.991 119.950 -0.001 0.000 2.590 240 F HA 0.250 4.773 4.527 -0.005 0.000 0.389 240 F C 0.749 176.541 175.800 -0.014 0.000 1.049 240 F CA -0.198 57.798 58.000 -0.008 0.000 1.199 240 F CB -0.209 38.786 39.000 -0.008 0.000 1.058 240 F HN 0.228 nan 8.300 nan 0.000 0.556 241 D N 4.653 124.710 120.400 -0.572 0.000 2.701 241 D HA -0.329 4.307 4.640 -0.006 0.000 0.235 241 D C 0.112 176.315 176.300 -0.161 0.000 1.155 241 D CA 1.389 55.150 54.000 -0.398 0.000 0.649 241 D CB -1.215 39.320 40.800 -0.441 0.000 1.050 241 D HN 0.786 nan 8.370 nan 0.000 0.425 242 N N -1.339 117.298 118.700 -0.105 0.000 2.727 242 N HA -0.198 4.538 4.740 -0.006 0.000 0.249 242 N C 1.014 176.513 175.510 -0.020 0.000 1.048 242 N CA 1.967 54.988 53.050 -0.049 0.000 0.714 242 N CB -1.542 36.910 38.487 -0.058 0.000 0.959 242 N HN 0.925 nan 8.380 nan 0.000 0.544 243 G N -2.300 106.511 108.800 0.017 0.000 2.143 243 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.248 243 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.248 243 G C 0.035 174.954 174.900 0.031 0.000 0.991 243 G CA 0.226 45.351 45.100 0.041 0.000 0.689 243 G HN 0.466 nan 8.290 nan 0.000 0.522 244 V N 0.775 120.701 119.914 0.020 0.000 2.299 244 V HA 0.638 4.755 4.120 -0.006 0.000 0.255 244 V C 0.254 176.379 176.094 0.052 0.000 1.100 244 V CA 0.267 62.571 62.300 0.008 0.000 0.938 244 V CB 1.070 32.874 31.823 -0.032 0.000 1.139 244 V HN 0.889 nan 8.190 nan 0.000 0.490 245 V N 4.270 124.213 119.914 0.048 0.000 3.036 245 V HA 0.454 4.571 4.120 -0.006 0.000 0.288 245 V C 0.668 176.764 176.094 0.003 0.000 1.407 245 V CA 0.059 62.391 62.300 0.053 0.000 0.983 245 V CB 1.467 33.358 31.823 0.114 0.000 1.128 245 V HN 0.707 nan 8.190 nan 0.000 0.439 246 C N 3.988 123.273 119.300 -0.025 0.000 2.485 246 C HA 0.651 5.108 4.460 -0.006 0.000 0.278 246 C C 1.944 176.829 174.990 -0.175 0.000 1.356 246 C CA 1.204 60.170 59.018 -0.086 0.000 1.747 246 C CB -0.707 26.987 27.740 -0.076 0.000 2.001 246 C HN 1.356 nan 8.230 nan 0.000 0.501 247 A N 0.681 123.432 122.820 -0.114 0.000 2.302 247 A HA 0.442 4.758 4.320 -0.006 0.000 0.219 247 A C 1.238 178.804 177.584 -0.030 0.000 1.243 247 A CA 0.998 52.966 52.037 -0.115 0.000 0.856 247 A CB -0.603 18.424 19.000 0.045 0.000 0.893 247 A HN 0.915 nan 8.150 nan 0.000 0.491 248 S N 1.070 116.757 115.700 -0.021 0.000 2.616 248 S HA 0.369 4.836 4.470 -0.006 0.000 0.277 248 S C -0.058 174.571 174.600 0.047 0.000 1.234 248 S CA -0.694 57.523 58.200 0.028 0.000 1.028 248 S CB 0.671 63.892 63.200 0.035 0.000 0.988 248 S HN 0.406 nan 8.310 nan 0.000 0.522 249 E N 2.559 122.806 120.200 0.077 0.000 2.351 249 E HA 0.066 4.413 4.350 -0.006 0.000 0.266 249 E C -0.111 176.548 176.600 0.098 0.000 1.031 249 E CA -0.286 56.176 56.400 0.103 0.000 0.911 249 E CB 0.419 30.198 29.700 0.131 0.000 0.986 249 E HN 0.663 nan 8.360 nan 0.000 0.446 250 Q N 0.838 120.703 119.800 0.109 0.000 2.394 250 Q HA 0.261 4.598 4.340 -0.006 0.000 0.218 250 Q C 0.195 176.302 176.000 0.178 0.000 0.907 250 Q CA 0.773 56.647 55.803 0.119 0.000 0.919 250 Q CB 0.883 29.680 28.738 0.098 0.000 1.051 250 Q HN 0.687 nan 8.270 nan 0.000 0.538 251 A N -0.350 122.592 122.820 0.204 0.000 2.594 251 A HA 0.610 4.926 4.320 -0.006 0.000 0.295 251 A C -1.428 176.312 177.584 0.259 0.000 1.071 251 A CA -0.500 51.705 52.037 0.279 0.000 0.685 251 A CB 1.801 21.078 19.000 0.461 0.000 1.285 251 A HN -0.051 nan 8.150 nan 0.000 0.405 252 V N 2.390 122.460 119.914 0.261 0.000 2.394 252 V HA 0.519 4.636 4.120 -0.006 0.000 0.282 252 V C -0.767 175.501 176.094 0.291 0.000 1.031 252 V CA -0.338 62.105 62.300 0.238 0.000 0.881 252 V CB 1.042 32.993 31.823 0.214 0.000 0.982 252 V HN 0.624 nan 8.190 nan 0.000 0.451 253 I N 6.905 127.635 120.570 0.267 0.000 2.354 253 I HA 0.462 4.628 4.170 -0.006 0.000 0.286 253 I C -0.623 175.626 176.117 0.221 0.000 1.007 253 I CA -0.494 60.974 61.300 0.281 0.000 1.167 253 I CB 1.698 39.836 38.000 0.230 0.000 1.320 253 I HN 0.238 nan 8.210 nan 0.000 0.458 254 V N 6.820 126.881 119.914 0.245 0.000 2.495 254 V HA 0.349 4.465 4.120 -0.006 0.000 0.298 254 V C 0.174 176.411 176.094 0.238 0.000 1.031 254 V CA -0.914 61.506 62.300 0.202 0.000 0.871 254 V CB 2.101 33.997 31.823 0.122 0.000 0.988 254 V HN 0.330 nan 8.190 nan 0.000 0.432 255 V N 3.384 123.403 119.914 0.175 0.000 2.521 255 V HA 0.013 4.129 4.120 -0.006 0.000 0.286 255 V C 1.483 177.670 176.094 0.155 0.000 1.034 255 V CA 0.468 62.859 62.300 0.153 0.000 1.045 255 V CB 0.794 32.698 31.823 0.135 0.000 0.974 255 V HN 1.111 nan 8.190 nan 0.000 0.480 256 D N 3.706 124.179 120.400 0.122 0.000 2.268 256 D HA -0.326 4.311 4.640 -0.006 0.000 0.189 256 D C 1.975 178.337 176.300 0.103 0.000 1.010 256 D CA 2.432 56.484 54.000 0.086 0.000 0.862 256 D CB 0.030 40.842 40.800 0.020 0.000 0.943 256 D HN 0.889 nan 8.370 nan 0.000 0.451 257 E N -0.982 119.261 120.200 0.073 0.000 2.273 257 E HA -0.154 4.193 4.350 -0.006 0.000 0.198 257 E C 1.427 178.062 176.600 0.058 0.000 1.002 257 E CA 1.067 57.500 56.400 0.054 0.000 0.828 257 E CB 0.029 29.752 29.700 0.037 0.000 0.747 257 E HN 0.279 nan 8.360 nan 0.000 0.491 258 V N 0.124 120.083 119.914 0.075 0.000 3.477 258 V HA 0.034 4.150 4.120 -0.006 0.000 0.297 258 V C 0.872 176.989 176.094 0.038 0.000 1.433 258 V CA 0.010 62.332 62.300 0.037 0.000 1.052 258 V CB -0.232 31.602 31.823 0.017 0.000 0.895 258 V HN 0.382 nan 8.190 nan 0.000 0.438 259 Y N 1.414 121.702 120.300 -0.020 0.000 2.070 259 Y HA -0.264 4.282 4.550 -0.006 0.000 0.280 259 Y C 2.317 178.192 175.900 -0.042 0.000 1.148 259 Y CA 2.435 60.522 58.100 -0.022 0.000 1.125 259 Y CB 0.069 38.528 38.460 -0.002 0.000 0.975 259 Y HN 0.307 nan 8.280 nan 0.000 0.492 260 D N 0.044 120.545 120.400 0.167 0.000 2.149 260 D HA -0.221 4.416 4.640 -0.006 0.000 0.198 260 D C 2.067 178.331 176.300 -0.060 0.000 0.990 260 D CA 1.677 55.715 54.000 0.064 0.000 0.839 260 D CB -0.357 40.497 40.800 0.089 0.000 0.948 260 D HN 0.621 nan 8.370 nan 0.000 0.460 261 E N 0.351 120.511 120.200 -0.065 0.000 2.077 261 E HA -0.138 4.208 4.350 -0.006 0.000 0.193 261 E C 2.073 178.556 176.600 -0.195 0.000 0.989 261 E CA 0.748 57.087 56.400 -0.102 0.000 0.800 261 E CB 0.182 29.837 29.700 -0.076 0.000 0.746 261 E HN 0.013 nan 8.360 nan 0.000 0.452 262 V N 1.339 121.090 119.914 -0.272 0.000 2.295 262 V HA -0.249 3.867 4.120 -0.006 0.000 0.246 262 V C 2.514 178.262 176.094 -0.576 0.000 1.049 262 V CA 2.100 64.120 62.300 -0.468 0.000 1.024 262 V CB -0.518 31.022 31.823 -0.472 0.000 0.648 262 V HN 0.261 nan 8.190 nan 0.000 0.447 263 K N 0.062 120.219 120.400 -0.406 0.000 2.063 263 K HA -0.229 4.087 4.320 -0.006 0.000 0.208 263 K C 2.348 178.888 176.600 -0.100 0.000 1.048 263 K CA 1.951 58.114 56.287 -0.207 0.000 0.928 263 K CB -0.196 32.196 32.500 -0.180 0.000 0.713 263 K HN 0.613 nan 8.250 nan 0.000 0.442 264 E N 1.085 121.216 120.200 -0.116 0.000 2.106 264 E HA -0.211 4.136 4.350 -0.006 0.000 0.192 264 E C 1.866 178.431 176.600 -0.058 0.000 0.984 264 E CA 1.535 57.897 56.400 -0.063 0.000 0.806 264 E CB -0.491 29.176 29.700 -0.055 0.000 0.750 264 E HN 0.238 nan 8.360 nan 0.000 0.458 265 R N -0.595 119.823 120.500 -0.137 0.000 2.096 265 R HA 0.011 4.347 4.340 -0.006 0.000 0.235 265 R C 1.890 178.197 176.300 0.012 0.000 1.127 265 R CA 1.227 57.265 56.100 -0.103 0.000 0.968 265 R CB -1.026 29.158 30.300 -0.194 0.000 0.861 265 R HN 0.422 nan 8.270 nan 0.000 0.440 266 F N 0.421 120.360 119.950 -0.019 0.000 2.176 266 F HA -0.238 4.285 4.527 -0.007 0.000 0.301 266 F C 2.249 178.076 175.800 0.046 0.000 1.071 266 F CA 1.394 59.392 58.000 -0.003 0.000 1.289 266 F CB -1.050 37.909 39.000 -0.069 0.000 1.028 266 F HN 0.210 nan 8.300 nan 0.000 0.494 267 A N -0.665 122.271 122.820 0.193 0.000 2.014 267 A HA -0.102 4.215 4.320 -0.006 0.000 0.218 267 A C 2.175 179.808 177.584 0.082 0.000 1.163 267 A CA 1.408 53.511 52.037 0.109 0.000 0.652 267 A CB -0.928 18.101 19.000 0.048 0.000 0.808 267 A HN 0.368 nan 8.150 nan 0.000 0.449 268 S N -1.416 114.323 115.700 0.066 0.000 2.603 268 S HA 0.004 4.471 4.470 -0.006 0.000 0.220 268 S C 0.974 175.487 174.600 -0.145 0.000 0.967 268 S CA 0.420 58.596 58.200 -0.039 0.000 0.920 268 S CB -0.524 62.625 63.200 -0.085 0.000 0.773 268 S HN 0.694 nan 8.310 nan 0.000 0.529 269 H N 0.549 119.655 119.070 0.060 0.000 2.592 269 H HA 0.345 4.898 4.556 -0.005 0.000 0.279 269 H C -0.059 175.305 175.328 0.060 0.000 1.089 269 H CA -0.206 55.881 56.048 0.064 0.000 1.150 269 H CB 0.406 30.225 29.762 0.095 0.000 1.575 269 H HN 0.205 nan 8.280 nan 0.000 0.547 270 K N -0.112 120.369 120.400 0.134 0.000 3.391 270 K HA -0.148 4.168 4.320 -0.006 0.000 0.307 270 K C -0.099 176.563 176.600 0.104 0.000 1.304 270 K CA 0.663 57.008 56.287 0.098 0.000 0.904 270 K CB -1.604 30.939 32.500 0.071 0.000 1.293 270 K HN 0.414 nan 8.250 nan 0.000 0.470 271 A N 1.411 124.305 122.820 0.123 0.000 2.269 271 A HA 0.374 4.691 4.320 -0.006 0.000 0.302 271 A C -0.412 177.200 177.584 0.047 0.000 1.266 271 A CA -0.375 51.686 52.037 0.040 0.000 0.894 271 A CB 0.144 19.111 19.000 -0.056 0.000 1.147 271 A HN 0.323 nan 8.150 nan 0.000 0.537 272 H N 3.580 122.615 119.070 -0.057 0.000 2.652 272 H HA 0.365 4.917 4.556 -0.006 0.000 0.298 272 H C -1.071 174.202 175.328 -0.091 0.000 1.076 272 H CA -0.185 55.836 56.048 -0.044 0.000 1.360 272 H CB 1.022 30.767 29.762 -0.028 0.000 1.421 272 H HN 0.305 nan 8.280 nan 0.000 0.464 273 V N 8.099 127.785 119.914 -0.380 0.000 2.427 273 V HA 0.063 4.179 4.120 -0.006 0.000 0.268 273 V C 0.743 176.613 176.094 -0.372 0.000 1.046 273 V CA -0.441 61.681 62.300 -0.296 0.000 0.970 273 V CB 0.713 32.430 31.823 -0.178 0.000 1.001 273 V HN 0.609 nan 8.190 nan 0.000 0.476 274 L N 5.368 126.492 121.223 -0.164 0.000 2.367 274 L HA 0.263 4.600 4.340 -0.006 0.000 0.275 274 L C 1.141 177.964 176.870 -0.078 0.000 1.129 274 L CA 0.102 54.926 54.840 -0.027 0.000 0.839 274 L CB 1.170 43.241 42.059 0.021 0.000 1.133 274 L HN 0.876 nan 8.230 nan 0.000 0.453 275 S N 2.095 117.778 115.700 -0.027 0.000 2.572 275 S HA 0.040 4.506 4.470 -0.006 0.000 0.262 275 S C 1.378 175.963 174.600 -0.026 0.000 1.375 275 S CA 0.133 58.318 58.200 -0.026 0.000 0.996 275 S CB 0.760 63.962 63.200 0.004 0.000 0.892 275 S HN 0.692 nan 8.310 nan 0.000 0.562 276 K N 0.497 120.884 120.400 -0.022 0.000 2.032 276 K HA -0.116 4.201 4.320 -0.006 0.000 0.209 276 K C 2.556 179.157 176.600 0.003 0.000 1.048 276 K CA 2.370 58.646 56.287 -0.018 0.000 0.927 276 K CB -1.953 30.542 32.500 -0.009 0.000 0.712 276 K HN 0.889 nan 8.250 nan 0.000 0.441 277 T N -0.122 114.439 114.554 0.012 0.000 2.904 277 T HA -0.112 4.234 4.350 -0.006 0.000 0.267 277 T C 1.445 176.165 174.700 0.033 0.000 1.059 277 T CA 1.617 63.730 62.100 0.022 0.000 1.137 277 T CB -0.325 68.555 68.868 0.020 0.000 0.879 277 T HN 0.477 nan 8.240 nan 0.000 0.467 278 D N 0.789 121.212 120.400 0.038 0.000 2.234 278 D HA 0.245 4.881 4.640 -0.006 0.000 0.205 278 D C 2.333 178.677 176.300 0.072 0.000 0.962 278 D CA 1.002 55.035 54.000 0.055 0.000 0.855 278 D CB -0.451 40.394 40.800 0.075 0.000 0.951 278 D HN 0.539 nan 8.370 nan 0.000 0.500 279 A N 0.817 123.667 122.820 0.050 0.000 1.933 279 A HA -0.173 4.144 4.320 -0.006 0.000 0.218 279 A C 1.769 179.444 177.584 0.151 0.000 1.175 279 A CA 1.430 53.507 52.037 0.067 0.000 0.628 279 A CB -0.273 18.676 19.000 -0.085 0.000 0.814 279 A HN -0.006 nan 8.150 nan 0.000 0.444 280 D N -0.561 119.895 120.400 0.094 0.000 2.269 280 D HA 0.016 4.652 4.640 -0.006 0.000 0.208 280 D C 2.263 178.613 176.300 0.082 0.000 0.963 280 D CA 1.637 55.694 54.000 0.094 0.000 0.864 280 D CB -0.028 40.809 40.800 0.062 0.000 0.936 280 D HN 0.551 nan 8.370 nan 0.000 0.505 281 K N 0.326 120.770 120.400 0.073 0.000 2.228 281 K HA 0.046 4.363 4.320 -0.006 0.000 0.202 281 K C 2.131 178.766 176.600 0.059 0.000 1.051 281 K CA 0.638 56.957 56.287 0.053 0.000 0.960 281 K CB -0.723 31.801 32.500 0.040 0.000 0.743 281 K HN 0.084 nan 8.250 nan 0.000 0.458 282 V N 0.575 120.551 119.914 0.104 0.000 2.446 282 V HA -0.062 4.054 4.120 -0.006 0.000 0.244 282 V C 2.518 178.644 176.094 0.053 0.000 1.039 282 V CA 1.347 63.708 62.300 0.102 0.000 1.045 282 V CB -0.304 31.649 31.823 0.217 0.000 0.681 282 V HN 0.541 nan 8.190 nan 0.000 0.459 283 R N 0.675 121.260 120.500 0.142 0.000 2.152 283 R HA -0.148 4.189 4.340 -0.006 0.000 0.232 283 R C 2.194 178.499 176.300 0.009 0.000 1.117 283 R CA 1.657 57.804 56.100 0.078 0.000 0.981 283 R CB -0.168 30.260 30.300 0.213 0.000 0.870 283 R HN 0.545 nan 8.270 nan 0.000 0.451 284 K N -0.186 120.226 120.400 0.021 0.000 2.444 284 K HA 0.086 4.403 4.320 -0.006 0.000 0.193 284 K C 1.342 177.929 176.600 -0.021 0.000 1.024 284 K CA 0.683 56.970 56.287 0.000 0.000 1.077 284 K CB 0.334 32.842 32.500 0.013 0.000 0.833 284 K HN 0.054 nan 8.250 nan 0.000 0.517 285 V N -0.000 119.893 119.914 -0.034 0.000 3.570 285 V HA 0.111 4.228 4.120 -0.006 0.000 0.257 285 V C 2.110 178.159 176.094 -0.075 0.000 1.272 285 V CA 0.224 62.497 62.300 -0.045 0.000 1.079 285 V CB 0.146 31.950 31.823 -0.031 0.000 0.829 285 V HN 0.442 nan 8.190 nan 0.000 0.454 286 L N -0.419 120.735 121.223 -0.115 0.000 2.056 286 L HA 0.005 4.341 4.340 -0.006 0.000 0.207 286 L C 0.550 177.342 176.870 -0.131 0.000 1.078 286 L CA 1.307 56.053 54.840 -0.156 0.000 0.749 286 L CB -0.066 41.834 42.059 -0.265 0.000 0.901 286 L HN 0.226 nan 8.230 nan 0.000 0.433 287 L N -0.720 120.429 121.223 -0.123 0.000 2.354 287 L HA 0.570 4.906 4.340 -0.006 0.000 0.269 287 L C -0.341 176.479 176.870 -0.084 0.000 1.005 287 L CA -0.399 54.366 54.840 -0.125 0.000 0.819 287 L CB 2.008 43.955 42.059 -0.186 0.000 1.311 287 L HN -0.012 nan 8.230 nan 0.000 0.423 292 L N 1.736 122.926 121.223 -0.055 0.000 2.640 292 L HA 0.137 4.473 4.340 -0.006 0.000 0.280 292 L C 0.540 177.380 176.870 -0.050 0.000 1.229 292 L CA 0.624 55.428 54.840 -0.059 0.000 0.919 292 L CB -0.084 41.951 42.059 -0.040 0.000 1.168 292 L HN 0.764 nan 8.230 nan 0.000 0.496 293 N N 3.936 122.599 118.700 -0.060 0.000 2.411 293 N HA 0.212 4.949 4.740 -0.006 0.000 0.259 293 N C 0.768 176.249 175.510 -0.048 0.000 1.103 293 N CA 0.524 53.544 53.050 -0.050 0.000 0.954 293 N CB 1.379 39.834 38.487 -0.053 0.000 1.085 293 N HN 0.740 nan 8.380 nan 0.000 0.485 294 A N 3.795 126.591 122.820 -0.040 0.000 2.125 294 A HA -0.113 4.203 4.320 -0.006 0.000 0.219 294 A C 2.081 179.636 177.584 -0.048 0.000 1.156 294 A CA 2.028 54.037 52.037 -0.048 0.000 0.671 294 A CB -0.768 18.208 19.000 -0.040 0.000 0.794 294 A HN 0.760 nan 8.150 nan 0.000 0.459 295 K N 0.213 120.589 120.400 -0.041 0.000 2.366 295 K HA 0.209 4.526 4.320 -0.006 0.000 0.198 295 K C 1.555 178.129 176.600 -0.043 0.000 1.044 295 K CA 1.133 57.397 56.287 -0.038 0.000 0.973 295 K CB -1.012 31.470 32.500 -0.031 0.000 0.767 295 K HN 0.979 nan 8.250 nan 0.000 0.475 296 I N -3.131 117.410 120.570 -0.049 0.000 3.645 296 I HA 0.218 4.385 4.170 -0.006 0.000 0.300 296 I C 0.490 176.575 176.117 -0.053 0.000 1.260 296 I CA -0.417 60.852 61.300 -0.051 0.000 1.365 296 I CB 0.509 38.473 38.000 -0.061 0.000 1.077 296 I HN -0.153 nan 8.210 nan 0.000 0.439 297 V N 4.260 124.140 119.914 -0.056 0.000 2.475 297 V HA 0.206 4.323 4.120 -0.006 0.000 0.292 297 V C 1.546 177.606 176.094 -0.057 0.000 1.003 297 V CA 1.070 63.335 62.300 -0.058 0.000 1.120 297 V CB -0.560 31.224 31.823 -0.065 0.000 0.937 297 V HN 0.785 nan 8.190 nan 0.000 0.476 298 G N 3.715 112.484 108.800 -0.052 0.000 2.179 298 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.257 298 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.257 298 G C 0.100 174.968 174.900 -0.054 0.000 1.010 298 G CA -0.073 44.994 45.100 -0.054 0.000 0.736 298 G HN 0.628 nan 8.290 nan 0.000 0.513 299 Q N 0.271 120.042 119.800 -0.047 0.000 2.222 299 Q HA 0.442 4.778 4.340 -0.006 0.000 0.252 299 Q C -2.137 173.840 176.000 -0.037 0.000 0.926 299 Q CA -2.071 53.706 55.803 -0.043 0.000 0.899 299 Q CB 1.682 30.395 28.738 -0.041 0.000 1.250 299 Q HN 0.288 nan 8.270 nan 0.000 0.441 300 P HA -0.022 nan 4.420 nan 0.000 0.269 300 P C 0.047 177.332 177.300 -0.026 0.000 1.215 300 P CA 0.233 63.316 63.100 -0.029 0.000 0.780 300 P CB 0.614 32.296 31.700 -0.030 0.000 0.898 301 A N 3.257 126.065 122.820 -0.019 0.000 1.927 301 A HA -0.245 4.072 4.320 -0.006 0.000 0.220 301 A C 2.036 179.600 177.584 -0.033 0.000 1.185 301 A CA 2.940 54.966 52.037 -0.019 0.000 0.639 301 A CB -2.168 16.826 19.000 -0.010 0.000 0.820 301 A HN 0.681 nan 8.150 nan 0.000 0.451 302 T N -2.387 112.144 114.554 -0.037 0.000 2.881 302 T HA 0.162 4.509 4.350 -0.006 0.000 0.270 302 T C 1.737 176.411 174.700 -0.042 0.000 1.068 302 T CA 1.513 63.584 62.100 -0.047 0.000 1.131 302 T CB -0.326 68.517 68.868 -0.041 0.000 0.871 302 T HN 0.627 nan 8.240 nan 0.000 0.479 303 A N 0.655 123.453 122.820 -0.035 0.000 2.044 303 A HA 0.429 4.746 4.320 -0.006 0.000 0.213 303 A C 2.214 179.779 177.584 -0.032 0.000 1.169 303 A CA 0.071 52.088 52.037 -0.033 0.000 0.724 303 A CB -0.463 18.518 19.000 -0.032 0.000 0.840 303 A HN 0.511 nan 8.150 nan 0.000 0.463 304 I N -0.103 120.448 120.570 -0.031 0.000 2.315 304 I HA -0.230 3.936 4.170 -0.006 0.000 0.248 304 I C 2.903 179.006 176.117 -0.023 0.000 1.117 304 I CA 0.971 62.254 61.300 -0.028 0.000 1.404 304 I CB -0.174 37.809 38.000 -0.027 0.000 1.071 304 I HN 0.345 nan 8.210 nan 0.000 0.419 305 A N 0.682 123.485 122.820 -0.030 0.000 1.902 305 A HA -0.111 4.205 4.320 -0.006 0.000 0.217 305 A C 1.680 179.245 177.584 -0.032 0.000 1.181 305 A CA 1.719 53.735 52.037 -0.036 0.000 0.623 305 A CB -1.039 17.916 19.000 -0.076 0.000 0.818 305 A HN 0.422 nan 8.150 nan 0.000 0.443 309 G N -0.436 108.368 108.800 0.006 0.000 3.314 309 G HA2 0.451 4.407 3.960 -0.006 0.000 0.238 309 G HA3 0.451 4.407 3.960 -0.006 0.000 0.238 309 G C -0.113 174.786 174.900 -0.001 0.000 1.184 309 G CA 0.742 45.843 45.100 0.003 0.000 0.806 309 G HN 0.982 nan 8.290 nan 0.000 0.536 310 V N 0.810 120.719 119.914 -0.008 0.000 2.370 310 V HA 0.590 4.706 4.120 -0.006 0.000 0.279 310 V C 0.518 176.582 176.094 -0.051 0.000 1.029 310 V CA -1.029 61.259 62.300 -0.019 0.000 0.870 310 V CB 0.781 32.597 31.823 -0.011 0.000 0.984 310 V HN 0.342 nan 8.190 nan 0.000 0.451 311 K N 4.053 124.427 120.400 -0.043 0.000 2.349 311 K HA 0.607 4.924 4.320 -0.006 0.000 0.289 311 K C -0.656 175.869 176.600 -0.125 0.000 1.064 311 K CA -0.108 56.144 56.287 -0.058 0.000 0.947 311 K CB 0.878 33.364 32.500 -0.024 0.000 1.007 311 K HN 0.556 nan 8.250 nan 0.000 0.478 312 V N 4.711 124.520 119.914 -0.176 0.000 2.735 312 V HA 0.458 4.574 4.120 -0.006 0.000 0.310 312 V C -2.259 173.746 176.094 -0.148 0.000 1.061 312 V CA -1.891 60.220 62.300 -0.314 0.000 0.913 312 V CB 1.824 33.403 31.823 -0.408 0.000 1.005 312 V HN 0.870 nan 8.190 nan 0.000 0.428 313 P HA 0.124 nan 4.420 nan 0.000 0.266 313 P C 0.717 177.997 177.300 -0.033 0.000 1.193 313 P CA 0.112 63.196 63.100 -0.026 0.000 0.770 313 P CB 0.637 32.350 31.700 0.020 0.000 0.836 314 A N 2.806 125.613 122.820 -0.021 0.000 1.940 314 A HA -0.202 4.114 4.320 -0.006 0.000 0.219 314 A C 1.427 179.003 177.584 -0.014 0.000 1.176 314 A CA 2.020 54.045 52.037 -0.020 0.000 0.631 314 A CB -0.995 17.997 19.000 -0.014 0.000 0.814 314 A HN 0.683 nan 8.150 nan 0.000 0.446 315 D N -0.130 120.268 120.400 -0.004 0.000 2.325 315 D HA 0.016 4.653 4.640 -0.006 0.000 0.225 315 D C 0.643 176.950 176.300 0.012 0.000 1.096 315 D CA 0.612 54.614 54.000 0.003 0.000 0.844 315 D CB -1.279 39.526 40.800 0.007 0.000 0.925 315 D HN 0.357 nan 8.370 nan 0.000 0.513 316 T N -2.044 112.514 114.554 0.007 0.000 2.901 316 T HA 0.247 4.593 4.350 -0.006 0.000 0.301 316 T C 0.775 175.484 174.700 0.014 0.000 1.012 316 T CA -0.497 61.615 62.100 0.019 0.000 1.135 316 T CB 1.886 70.757 68.868 0.005 0.000 0.936 316 T HN -0.029 nan 8.240 nan 0.000 0.539 317 K N 1.740 122.159 120.400 0.030 0.000 2.335 317 K HA 0.359 4.676 4.320 -0.006 0.000 0.195 317 K C -0.149 176.462 176.600 0.019 0.000 1.058 317 K CA 0.073 56.376 56.287 0.027 0.000 0.988 317 K CB 0.729 33.257 32.500 0.046 0.000 0.880 317 K HN 0.485 nan 8.250 nan 0.000 0.513 318 V N 1.792 121.716 119.914 0.016 0.000 2.932 318 V HA 0.305 4.422 4.120 -0.006 0.000 0.307 318 V C -1.190 174.900 176.094 -0.006 0.000 1.147 318 V CA -0.964 61.332 62.300 -0.006 0.000 0.951 318 V CB 2.252 34.051 31.823 -0.041 0.000 1.031 318 V HN 0.041 nan 8.190 nan 0.000 0.426 319 L N 4.749 125.980 121.223 0.013 0.000 2.275 319 L HA 0.586 4.923 4.340 -0.006 0.000 0.288 319 L C -0.790 176.074 176.870 -0.010 0.000 1.046 319 L CA -0.558 54.312 54.840 0.051 0.000 0.805 319 L CB 1.312 43.446 42.059 0.125 0.000 1.193 319 L HN 0.382 nan 8.230 nan 0.000 0.426 320 I N 2.742 123.223 120.570 -0.148 0.000 2.330 320 I HA 0.362 4.528 4.170 -0.006 0.000 0.289 320 I C 0.600 176.448 176.117 -0.447 0.000 1.001 320 I CA -0.149 60.948 61.300 -0.339 0.000 1.193 320 I CB 1.322 38.980 38.000 -0.571 0.000 1.345 320 I HN 0.626 nan 8.210 nan 0.000 0.461 321 G N 6.333 114.581 108.800 -0.920 0.000 2.468 321 G HA2 0.500 4.457 3.960 -0.006 0.000 0.315 321 G HA3 0.500 4.457 3.960 -0.006 0.000 0.315 321 G C -0.174 174.091 174.900 -1.059 0.000 1.203 321 G CA -0.477 43.732 45.100 -1.486 0.000 0.962 321 G HN 0.708 nan 8.290 nan 0.000 0.476 322 E N 1.890 121.734 120.200 -0.594 0.000 2.313 322 E HA 0.489 4.836 4.350 -0.006 0.000 0.276 322 E C 0.503 176.857 176.600 -0.411 0.000 1.031 322 E CA -0.809 55.319 56.400 -0.453 0.000 0.857 322 E CB 1.580 31.188 29.700 -0.152 0.000 1.040 322 E HN 0.344 nan 8.360 nan 0.000 0.408 323 G N 3.782 112.237 108.800 -0.575 0.000 2.380 323 G HA2 0.367 4.323 3.960 -0.006 0.000 0.262 323 G HA3 0.367 4.323 3.960 -0.006 0.000 0.262 323 G C 0.175 175.081 174.900 0.009 0.000 1.243 323 G CA -0.880 44.108 45.100 -0.186 0.000 0.865 323 G HN 0.591 nan 8.290 nan 0.000 0.513 324 L N 1.981 123.235 121.223 0.052 0.000 2.380 324 L HA 0.739 5.075 4.340 -0.006 0.000 0.273 324 L C 0.930 177.867 176.870 0.111 0.000 1.138 324 L CA -0.028 54.846 54.840 0.056 0.000 0.832 324 L CB 0.272 42.353 42.059 0.037 0.000 1.124 324 L HN 1.119 nan 8.230 nan 0.000 0.454 325 G N 2.053 110.904 108.800 0.085 0.000 2.750 325 G HA2 -0.175 3.782 3.960 -0.006 0.000 0.228 325 G HA3 -0.175 3.782 3.960 -0.006 0.000 0.228 325 G C -0.125 174.870 174.900 0.158 0.000 1.367 325 G CA -0.350 44.807 45.100 0.095 0.000 0.871 325 G HN 0.839 nan 8.290 nan 0.000 0.560 326 K N -1.039 119.424 120.400 0.105 0.000 2.440 326 K HA 0.496 4.812 4.320 -0.006 0.000 0.252 326 K C 0.858 177.440 176.600 -0.031 0.000 1.044 326 K CA -0.487 55.843 56.287 0.071 0.000 0.962 326 K CB 0.199 32.702 32.500 0.005 0.000 1.269 326 K HN 0.493 nan 8.250 nan 0.000 0.505 327 V N 1.586 121.324 119.914 -0.293 0.000 2.493 327 V HA 0.001 4.118 4.120 -0.006 0.000 0.292 327 V C 0.572 176.511 176.094 -0.259 0.000 1.016 327 V CA 0.412 62.355 62.300 -0.595 0.000 1.097 327 V CB 0.541 32.030 31.823 -0.557 0.000 0.947 327 V HN 0.739 nan 8.190 nan 0.000 0.479 328 S N 3.673 119.263 115.700 -0.184 0.000 2.541 328 S HA 0.611 5.077 4.470 -0.006 0.000 0.280 328 S C 0.765 175.364 174.600 -0.001 0.000 1.112 328 S CA -0.008 58.163 58.200 -0.048 0.000 0.925 328 S CB 1.388 64.607 63.200 0.031 0.000 1.067 328 S HN 0.882 nan 8.310 nan 0.000 0.479 329 Y N 0.647 120.957 120.300 0.017 0.000 2.241 329 Y HA -0.056 4.491 4.550 -0.006 0.000 0.286 329 Y C 2.341 178.401 175.900 0.266 0.000 1.166 329 Y CA 2.460 60.627 58.100 0.113 0.000 1.203 329 Y CB -1.831 36.678 38.460 0.082 0.000 0.977 329 Y HN 1.032 nan 8.280 nan 0.000 0.529 330 D N -0.525 119.969 120.400 0.156 0.000 2.347 330 D HA 0.042 4.678 4.640 -0.006 0.000 0.215 330 D C 0.458 176.863 176.300 0.174 0.000 0.976 330 D CA 0.624 54.706 54.000 0.137 0.000 0.884 330 D CB -0.208 40.647 40.800 0.093 0.000 0.915 330 D HN 0.565 nan 8.370 nan 0.000 0.526 331 D N -0.744 119.802 120.400 0.242 0.000 2.359 331 D HA 0.532 5.168 4.640 -0.006 0.000 0.230 331 D C 1.297 177.843 176.300 0.410 0.000 1.118 331 D CA -0.007 54.186 54.000 0.322 0.000 0.844 331 D CB 1.330 42.383 40.800 0.422 0.000 1.059 331 D HN 0.125 nan 8.370 nan 0.000 0.493 332 A N 3.719 126.697 122.820 0.264 0.000 2.019 332 A HA -0.154 4.162 4.320 -0.006 0.000 0.219 332 A C 1.661 179.335 177.584 0.149 0.000 1.164 332 A CA 0.795 52.901 52.037 0.115 0.000 0.644 332 A CB -0.501 18.446 19.000 -0.088 0.000 0.805 332 A HN 0.602 nan 8.150 nan 0.000 0.449 333 F N -0.328 119.770 119.950 0.245 0.000 2.699 333 F HA 0.078 4.601 4.527 -0.006 0.000 0.298 333 F C 2.315 178.349 175.800 0.390 0.000 1.154 333 F CA 0.715 58.860 58.000 0.242 0.000 1.457 333 F CB 0.074 39.148 39.000 0.124 0.000 1.106 333 F HN 0.269 nan 8.300 nan 0.000 0.585 334 A N -1.837 121.307 122.820 0.541 0.000 2.218 334 A HA 0.071 4.387 4.320 -0.006 0.000 0.209 334 A C 0.715 178.318 177.584 0.030 0.000 1.168 334 A CA 0.109 52.290 52.037 0.240 0.000 0.804 334 A CB -0.533 18.451 19.000 -0.026 0.000 0.834 334 A HN 0.243 nan 8.150 nan 0.000 0.482 335 H N -0.448 118.675 119.070 0.088 0.000 2.544 335 H HA 0.293 4.846 4.556 -0.005 0.000 0.342 335 H C -0.353 174.986 175.328 0.018 0.000 1.185 335 H CA -0.628 55.438 56.048 0.030 0.000 1.264 335 H CB 0.987 30.750 29.762 0.002 0.000 1.607 335 H HN 0.356 nan 8.280 nan 0.000 0.550 336 E N 1.269 121.542 120.200 0.122 0.000 2.328 336 E HA -0.015 4.332 4.350 -0.006 0.000 0.265 336 E C -0.180 176.441 176.600 0.035 0.000 1.057 336 E CA 0.208 56.643 56.400 0.059 0.000 0.916 336 E CB 0.433 30.154 29.700 0.035 0.000 0.993 336 E HN 0.494 nan 8.360 nan 0.000 0.446 337 K N 4.045 124.449 120.400 0.007 0.000 2.355 337 K HA 0.236 4.553 4.320 -0.006 0.000 0.198 337 K C 0.096 176.674 176.600 -0.036 0.000 1.039 337 K CA -0.131 56.134 56.287 -0.037 0.000 1.075 337 K CB 0.105 32.557 32.500 -0.080 0.000 0.870 337 K HN 0.610 nan 8.250 nan 0.000 0.540 338 L N 2.641 123.853 121.223 -0.019 0.000 3.941 338 L HA -0.314 4.022 4.340 -0.006 0.000 0.455 338 L C -0.598 176.257 176.870 -0.025 0.000 1.179 338 L CA 0.520 55.347 54.840 -0.021 0.000 0.782 338 L CB -2.148 39.893 42.059 -0.029 0.000 1.679 338 L HN 0.346 nan 8.230 nan 0.000 0.871 339 S N -3.116 112.573 115.700 -0.018 0.000 2.636 339 S HA 0.616 5.082 4.470 -0.006 0.000 0.268 339 S C -2.987 171.611 174.600 -0.004 0.000 1.159 339 S CA -1.311 56.877 58.200 -0.021 0.000 0.815 339 S CB 2.252 65.429 63.200 -0.039 0.000 1.130 339 S HN -0.107 nan 8.310 nan 0.000 0.471 340 P HA 0.280 nan 4.420 nan 0.000 0.225 340 P C -0.544 176.765 177.300 0.014 0.000 1.813 340 P CA 0.138 63.243 63.100 0.009 0.000 1.013 340 P CB -0.623 31.080 31.700 0.005 0.000 1.961 341 T N -0.559 114.010 114.554 0.026 0.000 2.933 341 T HA 0.734 5.080 4.350 -0.006 0.000 0.305 341 T C -0.923 173.837 174.700 0.100 0.000 1.092 341 T CA -0.818 61.328 62.100 0.078 0.000 1.008 341 T CB 1.209 70.105 68.868 0.046 0.000 1.102 341 T HN -0.066 nan 8.240 nan 0.000 0.469 342 L N 1.590 122.899 121.223 0.143 0.000 2.422 342 L HA 0.763 5.100 4.340 -0.006 0.000 0.264 342 L C 0.903 177.911 176.870 0.231 0.000 0.984 342 L CA -1.030 53.892 54.840 0.136 0.000 0.819 342 L CB 2.353 44.395 42.059 -0.030 0.000 1.330 342 L HN 1.044 nan 8.230 nan 0.000 0.410 346 R N 1.628 122.323 120.500 0.325 0.000 2.349 346 R HA 0.881 5.217 4.340 -0.006 0.000 0.299 346 R C -0.951 175.425 176.300 0.127 0.000 1.027 346 R CA -0.481 55.697 56.100 0.131 0.000 0.958 346 R CB 1.374 31.517 30.300 -0.262 0.000 1.047 346 R HN 0.793 nan 8.270 nan 0.000 0.468 347 A N 2.846 125.741 122.820 0.124 0.000 2.365 347 A HA 0.260 4.576 4.320 -0.006 0.000 0.318 347 A C -0.039 177.582 177.584 0.062 0.000 1.091 347 A CA -0.805 51.287 52.037 0.091 0.000 0.763 347 A CB 1.242 20.310 19.000 0.112 0.000 1.248 347 A HN 0.864 nan 8.150 nan 0.000 0.442 348 D N 0.915 121.340 120.400 0.041 0.000 2.117 348 D HA -0.084 4.552 4.640 -0.006 0.000 0.197 348 D C 0.544 176.873 176.300 0.049 0.000 0.987 348 D CA 2.024 56.043 54.000 0.032 0.000 0.829 348 D CB 0.108 40.921 40.800 0.022 0.000 0.961 348 D HN 0.836 nan 8.370 nan 0.000 0.460 349 N N -2.283 116.455 118.700 0.063 0.000 3.277 349 N HA 0.026 4.762 4.740 -0.006 0.000 0.278 349 N C 0.378 175.965 175.510 0.129 0.000 1.544 349 N CA -0.761 52.346 53.050 0.095 0.000 0.869 349 N CB 0.814 39.350 38.487 0.082 0.000 1.584 349 N HN -0.174 nan 8.380 nan 0.000 0.564 350 F N 1.140 121.106 119.950 0.026 0.000 2.025 350 F HA -0.122 4.400 4.527 -0.008 0.000 0.297 350 F C 2.189 178.037 175.800 0.079 0.000 1.132 350 F CA 1.935 59.961 58.000 0.044 0.000 1.191 350 F CB -0.429 38.574 39.000 0.004 0.000 0.963 350 F HN 0.596 nan 8.300 nan 0.000 0.481 351 E N -0.322 119.747 120.200 -0.218 0.000 2.097 351 E HA -0.315 4.031 4.350 -0.006 0.000 0.196 351 E C 1.924 178.462 176.600 -0.105 0.000 1.000 351 E CA 1.716 57.974 56.400 -0.236 0.000 0.804 351 E CB -0.550 29.083 29.700 -0.112 0.000 0.740 351 E HN 0.519 nan 8.360 nan 0.000 0.454 352 D N 0.269 120.643 120.400 -0.043 0.000 2.117 352 D HA -0.128 4.508 4.640 -0.006 0.000 0.197 352 D C 1.877 178.168 176.300 -0.015 0.000 0.987 352 D CA 1.517 55.510 54.000 -0.012 0.000 0.829 352 D CB -0.054 40.754 40.800 0.014 0.000 0.961 352 D HN 0.160 nan 8.370 nan 0.000 0.460 353 A N -0.246 122.563 122.820 -0.018 0.000 1.898 353 A HA -0.081 4.235 4.320 -0.006 0.000 0.216 353 A C 2.530 180.115 177.584 0.002 0.000 1.181 353 A CA 1.389 53.439 52.037 0.023 0.000 0.620 353 A CB -0.782 18.263 19.000 0.075 0.000 0.819 353 A HN 0.197 nan 8.150 nan 0.000 0.442 354 V N -0.003 119.855 119.914 -0.094 0.000 2.287 354 V HA -0.297 3.820 4.120 -0.006 0.000 0.248 354 V C 3.051 179.116 176.094 -0.048 0.000 1.053 354 V CA 2.046 64.315 62.300 -0.051 0.000 1.027 354 V CB -1.182 30.581 31.823 -0.099 0.000 0.646 354 V HN 0.615 nan 8.190 nan 0.000 0.447 355 A N -1.462 121.333 122.820 -0.040 0.000 1.972 355 A HA -0.272 4.045 4.320 -0.006 0.000 0.219 355 A C 2.174 179.729 177.584 -0.048 0.000 1.169 355 A CA 1.839 53.853 52.037 -0.039 0.000 0.635 355 A CB -0.411 18.578 19.000 -0.019 0.000 0.810 355 A HN 0.624 nan 8.150 nan 0.000 0.446 356 Q N -1.305 118.472 119.800 -0.038 0.000 2.269 356 Q HA 0.092 4.429 4.340 -0.006 0.000 0.201 356 Q C 2.300 178.260 176.000 -0.067 0.000 0.946 356 Q CA 0.732 56.500 55.803 -0.059 0.000 0.877 356 Q CB -0.140 28.574 28.738 -0.039 0.000 0.963 356 Q HN 0.695 nan 8.270 nan 0.000 0.472 357 A N 0.032 122.836 122.820 -0.026 0.000 1.897 357 A HA -0.094 4.223 4.320 -0.006 0.000 0.215 357 A C 2.178 179.725 177.584 -0.062 0.000 1.181 357 A CA 0.845 52.876 52.037 -0.011 0.000 0.620 357 A CB -0.557 18.476 19.000 0.055 0.000 0.821 357 A HN 0.198 nan 8.150 nan 0.000 0.443 358 V N 0.735 120.597 119.914 -0.087 0.000 2.453 358 V HA -0.186 3.930 4.120 -0.006 0.000 0.252 358 V C 1.656 177.697 176.094 -0.088 0.000 1.068 358 V CA 1.942 64.181 62.300 -0.102 0.000 1.070 358 V CB -1.216 30.545 31.823 -0.104 0.000 0.664 358 V HN 0.580 nan 8.190 nan 0.000 0.461 362 E N 0.721 120.883 120.200 -0.063 0.000 2.268 362 E HA 0.030 4.376 4.350 -0.006 0.000 0.195 362 E C 0.379 176.946 176.600 -0.055 0.000 0.995 362 E CA 0.762 57.130 56.400 -0.054 0.000 0.836 362 E CB 0.196 29.862 29.700 -0.056 0.000 0.763 362 E HN 0.553 nan 8.360 nan 0.000 0.491 363 I N 0.406 120.924 120.570 -0.086 0.000 2.416 363 I HA 0.101 4.268 4.170 -0.006 0.000 0.288 363 I C 1.259 177.346 176.117 -0.050 0.000 1.051 363 I CA 0.479 61.721 61.300 -0.097 0.000 1.375 363 I CB 1.156 39.020 38.000 -0.228 0.000 1.407 363 I HN 0.203 nan 8.210 nan 0.000 0.516 364 G N 3.755 112.548 108.800 -0.012 0.000 2.339 364 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.209 364 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.209 364 G C 1.114 176.023 174.900 0.014 0.000 1.015 364 G CA -0.060 45.045 45.100 0.008 0.000 0.635 364 G HN 1.308 nan 8.290 nan 0.000 0.499 365 G N 0.004 108.807 108.800 0.004 0.000 2.451 365 G HA2 0.066 4.022 3.960 -0.006 0.000 0.253 365 G HA3 0.066 4.022 3.960 -0.006 0.000 0.253 365 G C 1.521 176.430 174.900 0.015 0.000 1.033 365 G CA 2.404 47.508 45.100 0.007 0.000 0.633 365 G HN 2.406 nan 8.290 nan 0.000 0.537 366 I N 1.078 121.665 120.570 0.029 0.000 2.441 366 I HA 0.755 4.922 4.170 -0.006 0.000 0.287 366 I C 1.153 177.303 176.117 0.055 0.000 1.049 366 I CA 0.209 61.541 61.300 0.054 0.000 1.381 366 I CB 1.021 39.069 38.000 0.081 0.000 1.409 366 I HN 1.243 nan 8.210 nan 0.000 0.523 367 G N 2.772 111.602 108.800 0.049 0.000 3.818 367 G HA2 0.429 4.386 3.960 -0.006 0.000 0.338 367 G HA3 0.429 4.386 3.960 -0.006 0.000 0.338 367 G C 0.196 175.126 174.900 0.050 0.000 1.318 367 G CA 0.169 45.288 45.100 0.031 0.000 1.242 367 G HN 1.082 nan 8.290 nan 0.000 0.493 368 H N 1.616 120.684 119.070 -0.003 0.000 2.300 368 H HA 0.373 4.930 4.556 0.001 0.000 0.322 368 H C 1.087 176.425 175.328 0.016 0.000 1.088 368 H CA 1.576 57.630 56.048 0.010 0.000 1.532 368 H CB 1.176 30.948 29.762 0.017 0.000 1.488 368 H HN 0.472 nan 8.280 nan 0.000 0.607 369 T N -0.383 114.328 114.554 0.261 0.000 2.894 369 T HA 0.555 4.901 4.350 -0.006 0.000 0.309 369 T C -1.390 173.389 174.700 0.133 0.000 1.208 369 T CA -0.234 61.970 62.100 0.174 0.000 1.016 369 T CB 1.424 70.429 68.868 0.228 0.000 1.192 369 T HN 0.510 nan 8.240 nan 0.000 0.491 370 S N 1.295 117.072 115.700 0.128 0.000 2.618 370 S HA 0.959 5.425 4.470 -0.006 0.000 0.277 370 S C -0.186 174.574 174.600 0.267 0.000 1.138 370 S CA -0.618 57.689 58.200 0.179 0.000 0.844 370 S CB 1.632 64.899 63.200 0.111 0.000 1.127 370 S HN 1.417 nan 8.310 nan 0.000 0.474 371 G N 0.173 109.168 108.800 0.324 0.000 2.667 371 G HA2 0.653 4.610 3.960 -0.006 0.000 0.298 371 G HA3 0.653 4.610 3.960 -0.006 0.000 0.298 371 G C -1.956 172.924 174.900 -0.034 0.000 1.377 371 G CA -0.701 44.477 45.100 0.129 0.000 0.964 371 G HN 0.822 nan 8.290 nan 0.000 0.493 372 L N 1.082 122.047 121.223 -0.430 0.000 2.431 372 L HA 0.658 4.995 4.340 -0.006 0.000 0.266 372 L C -1.716 174.871 176.870 -0.473 0.000 0.978 372 L CA -0.924 53.574 54.840 -0.571 0.000 0.822 372 L CB 2.157 43.452 42.059 -1.274 0.000 1.310 372 L HN 0.632 nan 8.230 nan 0.000 0.409 373 Y N 2.961 123.178 120.300 -0.139 0.000 2.335 373 Y HA 0.630 5.178 4.550 -0.003 0.000 0.338 373 Y C 0.398 176.246 175.900 -0.086 0.000 0.977 373 Y CA -0.223 57.820 58.100 -0.095 0.000 1.114 373 Y CB 2.175 40.598 38.460 -0.061 0.000 1.182 373 Y HN 0.596 nan 8.280 nan 0.000 0.463 374 T N 2.118 116.679 114.554 0.012 0.000 2.786 374 T HA 0.200 4.546 4.350 -0.006 0.000 0.316 374 T C -1.549 173.124 174.700 -0.046 0.000 1.503 374 T CA -1.006 61.068 62.100 -0.043 0.000 1.019 374 T CB 1.043 69.836 68.868 -0.124 0.000 1.415 374 T HN 0.702 nan 8.240 nan 0.000 0.496 375 N N 2.129 120.794 118.700 -0.059 0.000 2.421 375 N HA 0.144 4.880 4.740 -0.006 0.000 0.260 375 N C 1.379 176.849 175.510 -0.067 0.000 1.173 375 N CA -0.090 52.929 53.050 -0.052 0.000 0.960 375 N CB 0.474 38.931 38.487 -0.051 0.000 1.273 375 N HN 0.486 nan 8.380 nan 0.000 0.497 376 Q N 1.805 121.571 119.800 -0.058 0.000 2.077 376 Q HA -0.212 4.124 4.340 -0.006 0.000 0.206 376 Q C 0.584 176.555 176.000 -0.048 0.000 0.989 376 Q CA 1.787 57.555 55.803 -0.058 0.000 0.853 376 Q CB 0.112 28.821 28.738 -0.049 0.000 0.907 376 Q HN 0.687 nan 8.270 nan 0.000 0.418 377 D N -0.992 119.385 120.400 -0.039 0.000 2.265 377 D HA -0.122 4.515 4.640 -0.006 0.000 0.208 377 D C 1.148 177.426 176.300 -0.036 0.000 0.977 377 D CA 0.790 54.771 54.000 -0.032 0.000 0.871 377 D CB 0.249 41.034 40.800 -0.026 0.000 0.925 377 D HN 0.064 nan 8.370 nan 0.000 0.485 378 V N -0.454 119.430 119.914 -0.049 0.000 3.382 378 V HA 0.156 4.273 4.120 -0.006 0.000 0.296 378 V C -0.196 175.853 176.094 -0.076 0.000 1.529 378 V CA 0.005 62.273 62.300 -0.054 0.000 1.048 378 V CB 0.300 32.093 31.823 -0.050 0.000 0.878 378 V HN 0.021 nan 8.190 nan 0.000 0.442 379 N N 0.524 119.169 118.700 -0.092 0.000 2.416 379 N HA 0.370 5.107 4.740 -0.006 0.000 0.267 379 N C 1.355 176.803 175.510 -0.103 0.000 1.294 379 N CA 0.709 53.678 53.050 -0.134 0.000 0.891 379 N CB 1.247 39.610 38.487 -0.206 0.000 1.238 379 N HN 0.401 nan 8.380 nan 0.000 0.508 380 A N 0.514 123.299 122.820 -0.058 0.000 1.927 380 A HA -0.219 4.098 4.320 -0.006 0.000 0.220 380 A C 1.912 179.498 177.584 0.002 0.000 1.185 380 A CA 1.534 53.557 52.037 -0.023 0.000 0.639 380 A CB -0.198 18.795 19.000 -0.013 0.000 0.820 380 A HN 0.180 nan 8.150 nan 0.000 0.451 381 D N -0.845 119.549 120.400 -0.010 0.000 2.123 381 D HA -0.136 4.501 4.640 -0.006 0.000 0.196 381 D C 2.282 178.627 176.300 0.074 0.000 0.992 381 D CA 1.129 55.145 54.000 0.026 0.000 0.833 381 D CB -0.182 40.615 40.800 -0.006 0.000 0.954 381 D HN 0.480 nan 8.370 nan 0.000 0.455 382 R N 0.070 120.541 120.500 -0.048 0.000 2.075 382 R HA -0.052 4.285 4.340 -0.006 0.000 0.232 382 R C 2.629 179.072 176.300 0.239 0.000 1.126 382 R CA 0.597 56.641 56.100 -0.094 0.000 0.963 382 R CB -0.265 29.590 30.300 -0.740 0.000 0.858 382 R HN 0.243 nan 8.270 nan 0.000 0.435 383 I N 0.757 121.391 120.570 0.108 0.000 2.142 383 I HA -0.324 3.842 4.170 -0.006 0.000 0.240 383 I C 3.241 179.503 176.117 0.243 0.000 1.078 383 I CA 1.958 63.357 61.300 0.164 0.000 1.343 383 I CB -0.481 37.549 38.000 0.049 0.000 1.046 383 I HN 0.233 nan 8.210 nan 0.000 0.405 384 R N 0.101 120.707 120.500 0.177 0.000 2.117 384 R HA -0.272 4.064 4.340 -0.006 0.000 0.243 384 R C 2.083 178.509 176.300 0.210 0.000 1.143 384 R CA 2.152 58.348 56.100 0.159 0.000 0.968 384 R CB -2.180 28.191 30.300 0.118 0.000 0.863 384 R HN 0.606 nan 8.270 nan 0.000 0.444 385 Y N -0.529 119.884 120.300 0.188 0.000 2.109 385 Y HA -0.086 4.464 4.550 0.001 0.000 0.285 385 Y C 2.162 178.195 175.900 0.222 0.000 1.131 385 Y CA 1.849 60.076 58.100 0.213 0.000 1.121 385 Y CB -0.575 38.075 38.460 0.316 0.000 0.987 385 Y HN 0.252 nan 8.280 nan 0.000 0.495 386 F N 0.850 120.972 119.950 0.286 0.000 2.087 386 F HA -0.219 4.307 4.527 -0.001 0.000 0.299 386 F C 2.402 178.197 175.800 -0.007 0.000 1.100 386 F CA 2.188 60.265 58.000 0.127 0.000 1.226 386 F CB -0.938 38.214 39.000 0.254 0.000 0.983 386 F HN 0.143 nan 8.300 nan 0.000 0.479 387 G N -1.047 107.830 108.800 0.129 0.000 2.432 387 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.219 387 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.219 387 G C 1.145 175.987 174.900 -0.097 0.000 1.135 387 G CA 1.115 46.218 45.100 0.005 0.000 0.767 387 G HN 0.367 nan 8.290 nan 0.000 0.550 388 D N 0.121 120.451 120.400 -0.116 0.000 2.317 388 D HA 0.274 4.911 4.640 -0.006 0.000 0.211 388 D C 1.777 177.936 176.300 -0.235 0.000 0.966 388 D CA 1.232 55.142 54.000 -0.149 0.000 0.876 388 D CB 0.177 40.906 40.800 -0.118 0.000 0.927 388 D HN 0.502 nan 8.370 nan 0.000 0.519 392 T N -2.333 112.172 114.554 -0.081 0.000 2.893 392 T HA 0.724 5.071 4.350 -0.006 0.000 0.293 392 T C 1.271 175.942 174.700 -0.048 0.000 1.027 392 T CA 0.060 62.133 62.100 -0.045 0.000 0.988 392 T CB 1.922 70.778 68.868 -0.019 0.000 1.043 392 T HN 0.933 nan 8.240 nan 0.000 0.461 393 A N 2.137 124.924 122.820 -0.055 0.000 1.972 393 A HA 0.109 4.425 4.320 -0.006 0.000 0.219 393 A C 1.140 178.700 177.584 -0.039 0.000 1.169 393 A CA 0.725 52.726 52.037 -0.060 0.000 0.635 393 A CB -0.293 18.649 19.000 -0.097 0.000 0.810 393 A HN 0.785 nan 8.150 nan 0.000 0.446 394 R N -0.837 119.647 120.500 -0.026 0.000 2.387 394 R HA 0.653 4.989 4.340 -0.006 0.000 0.314 394 R C -1.611 174.717 176.300 0.046 0.000 0.958 394 R CA -0.263 55.846 56.100 0.016 0.000 0.846 394 R CB 1.528 31.851 30.300 0.037 0.000 1.147 394 R HN 0.235 nan 8.270 nan 0.000 0.447 395 I N 4.476 125.079 120.570 0.055 0.000 2.389 395 I HA 0.294 4.460 4.170 -0.006 0.000 0.288 395 I C -0.655 175.515 176.117 0.089 0.000 0.999 395 I CA -0.421 60.946 61.300 0.112 0.000 1.129 395 I CB 1.490 39.561 38.000 0.118 0.000 1.288 395 I HN 0.336 nan 8.210 nan 0.000 0.444 396 L N 6.819 128.092 121.223 0.083 0.000 2.296 396 L HA 0.556 4.893 4.340 -0.006 0.000 0.286 396 L C -0.744 176.030 176.870 -0.160 0.000 1.023 396 L CA -0.767 54.036 54.840 -0.061 0.000 0.812 396 L CB 1.359 43.365 42.059 -0.087 0.000 1.223 396 L HN 0.360 nan 8.230 nan 0.000 0.421 397 I N 4.120 124.563 120.570 -0.212 0.000 2.354 397 I HA 0.255 4.422 4.170 -0.006 0.000 0.286 397 I C 0.252 176.151 176.117 -0.364 0.000 1.007 397 I CA -0.309 60.818 61.300 -0.290 0.000 1.167 397 I CB 0.982 38.880 38.000 -0.169 0.000 1.320 397 I HN 0.669 nan 8.210 nan 0.000 0.458 398 N N 4.858 123.186 118.700 -0.619 0.000 2.747 398 N HA -0.194 4.542 4.740 -0.006 0.000 0.249 398 N C -0.584 174.723 175.510 -0.338 0.000 1.107 398 N CA 0.892 53.612 53.050 -0.550 0.000 0.707 398 N CB -0.784 37.609 38.487 -0.158 0.000 1.054 398 N HN 0.600 nan 8.380 nan 0.000 0.555 399 I N 0.074 120.363 120.570 -0.467 0.000 2.680 399 I HA 0.296 4.462 4.170 -0.006 0.000 0.291 399 I C -2.343 173.729 176.117 -0.075 0.000 1.244 399 I CA -1.570 59.615 61.300 -0.192 0.000 1.042 399 I CB 3.070 40.876 38.000 -0.323 0.000 1.277 399 I HN -0.240 nan 8.210 nan 0.000 0.423 400 P HA 0.148 nan 4.420 nan 0.000 0.276 400 P C 0.626 178.016 177.300 0.149 0.000 1.252 400 P CA -0.221 62.975 63.100 0.160 0.000 0.802 400 P CB 0.778 32.574 31.700 0.160 0.000 1.035 401 T N -3.536 111.104 114.554 0.142 0.000 3.051 401 T HA -0.096 4.251 4.350 -0.006 0.000 0.269 401 T C 1.201 175.974 174.700 0.122 0.000 1.127 401 T CA 1.685 63.877 62.100 0.153 0.000 1.107 401 T CB -1.459 67.475 68.868 0.110 0.000 0.898 401 T HN 0.526 nan 8.240 nan 0.000 0.517 402 T N -0.768 113.833 114.554 0.080 0.000 3.107 402 T HA 0.171 4.518 4.350 -0.006 0.000 0.249 402 T C 0.731 175.418 174.700 -0.023 0.000 1.096 402 T CA -0.143 61.946 62.100 -0.019 0.000 1.012 402 T CB -0.857 67.966 68.868 -0.075 0.000 0.977 402 T HN 0.875 nan 8.240 nan 0.000 0.527 434 V N 1.594 121.573 119.914 0.108 0.000 2.752 434 V HA 0.320 4.436 4.120 -0.006 0.000 0.306 434 V C 1.218 177.571 176.094 0.432 0.000 1.099 434 V CA 0.665 63.051 62.300 0.143 0.000 1.240 434 V CB 0.485 32.459 31.823 0.251 0.000 0.887 434 V HN 0.763 nan 8.190 nan 0.000 0.499 435 G N 4.207 113.276 108.800 0.449 0.000 2.682 435 G HA2 0.559 4.516 3.960 -0.006 0.000 0.290 435 G HA3 0.559 4.516 3.960 -0.006 0.000 0.290 435 G C -2.599 172.271 174.900 -0.051 0.000 1.425 435 G CA -0.761 44.438 45.100 0.164 0.000 0.807 435 G HN 0.421 nan 8.290 nan 0.000 0.482 436 P HA -0.113 nan 4.420 nan 0.000 0.216 436 P C 2.253 179.426 177.300 -0.212 0.000 1.154 436 P CA 2.954 65.854 63.100 -0.334 0.000 0.865 436 P CB 0.147 31.547 31.700 -0.500 0.000 0.789 437 K N -0.422 119.836 120.400 -0.237 0.000 2.360 437 K HA -0.222 4.094 4.320 -0.006 0.000 0.201 437 K C 1.851 178.277 176.600 -0.290 0.000 1.046 437 K CA 1.598 57.728 56.287 -0.261 0.000 0.940 437 K CB -1.893 30.423 32.500 -0.307 0.000 0.748 437 K HN 0.464 nan 8.250 nan 0.000 0.465 438 H N -0.889 118.143 119.070 -0.063 0.000 2.551 438 H HA 0.228 4.777 4.556 -0.011 0.000 0.266 438 H C 1.046 176.346 175.328 -0.046 0.000 0.964 438 H CA 0.758 56.785 56.048 -0.036 0.000 1.180 438 H CB 0.467 30.224 29.762 -0.009 0.000 1.408 438 H HN 0.333 nan 8.280 nan 0.000 0.563 439 L N 1.526 122.758 121.223 0.016 0.000 2.965 439 L HA 0.299 4.636 4.340 -0.006 0.000 0.254 439 L C 0.199 177.040 176.870 -0.049 0.000 1.220 439 L CA -0.059 54.770 54.840 -0.019 0.000 1.023 439 L CB 0.172 42.203 42.059 -0.046 0.000 1.355 439 L HN 0.072 nan 8.230 nan 0.000 0.545 440 I N -4.351 116.185 120.570 -0.057 0.000 2.828 440 I HA 0.561 4.728 4.170 -0.006 0.000 0.302 440 I C -0.944 175.143 176.117 -0.050 0.000 1.101 440 I CA -0.833 60.429 61.300 -0.063 0.000 1.031 440 I CB 1.963 39.911 38.000 -0.086 0.000 1.231 440 I HN -0.151 nan 8.210 nan 0.000 0.427 441 N N 3.262 121.936 118.700 -0.043 0.000 2.430 441 N HA 0.372 5.108 4.740 -0.006 0.000 0.292 441 N C -1.178 174.308 175.510 -0.039 0.000 1.051 441 N CA -0.689 52.340 53.050 -0.035 0.000 0.917 441 N CB 2.078 40.550 38.487 -0.025 0.000 1.164 441 N HN 0.549 nan 8.380 nan 0.000 0.484 442 K N 1.798 122.176 120.400 -0.036 0.000 2.248 442 K HA 0.292 4.609 4.320 -0.006 0.000 0.281 442 K C -0.285 176.299 176.600 -0.027 0.000 1.054 442 K CA -0.225 56.041 56.287 -0.035 0.000 0.903 442 K CB 1.203 33.682 32.500 -0.036 0.000 1.077 442 K HN 0.230 nan 8.250 nan 0.000 0.474 443 K N 1.683 122.068 120.400 -0.026 0.000 2.292 443 K HA 0.214 4.530 4.320 -0.006 0.000 0.257 443 K C -0.519 176.069 176.600 -0.020 0.000 0.940 443 K CA -0.625 55.650 56.287 -0.021 0.000 0.811 443 K CB 2.092 34.580 32.500 -0.020 0.000 1.120 443 K HN 0.371 nan 8.250 nan 0.000 0.428 444 T N 1.613 116.157 114.554 -0.017 0.000 2.829 444 T HA 0.403 4.749 4.350 -0.006 0.000 0.282 444 T C -0.860 173.832 174.700 -0.013 0.000 0.990 444 T CA -0.597 61.494 62.100 -0.015 0.000 1.028 444 T CB 0.721 69.581 68.868 -0.014 0.000 0.951 444 T HN 0.203 nan 8.240 nan 0.000 0.460 445 V N 4.104 124.010 119.914 -0.013 0.000 2.444 445 V HA 0.779 4.896 4.120 -0.006 0.000 0.294 445 V C 0.059 176.147 176.094 -0.010 0.000 1.022 445 V CA -0.931 61.362 62.300 -0.012 0.000 0.850 445 V CB 1.171 32.987 31.823 -0.012 0.000 0.992 445 V HN 1.099 nan 8.190 nan 0.000 0.426 446 A N 4.978 127.793 122.820 -0.009 0.000 2.330 446 A HA 0.805 5.121 4.320 -0.006 0.000 0.313 446 A C -0.524 177.055 177.584 -0.007 0.000 1.124 446 A CA -0.705 51.327 52.037 -0.008 0.000 0.774 446 A CB 1.227 20.222 19.000 -0.007 0.000 1.198 446 A HN 0.738 nan 8.150 nan 0.000 0.465 447 K N 1.227 121.623 120.400 -0.007 0.000 2.203 447 K HA 0.447 4.764 4.320 -0.006 0.000 0.251 447 K C 0.429 177.026 176.600 -0.006 0.000 0.944 447 K CA -0.761 55.523 56.287 -0.006 0.000 0.829 447 K CB 1.687 34.183 32.500 -0.007 0.000 1.125 447 K HN 0.874 nan 8.250 nan 0.000 0.430 448 R N 0.000 120.497 120.500 -0.005 0.000 2.786 448 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 448 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 448 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 448 R HN 0.000 nan 8.270 nan 0.000 0.535