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 3fhj_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKTIFSGIQX XXXXTIGNYI GALRQFVELQ HEYNCYFCIV DQHAITVWQD DATA SEQUENCE PHELRQNIRR LAALYLAVGI DPTQATLFIQ SEVPAHAQAA WMLQCIVYIG DATA SEQUENCE ELERMTQXXX XXXXXXXVSA GLLTYPPLMA ADILLYNTDI VPVGEDQKQH DATA SEQUENCE IELTRDLAER FNKRYXXXFT IPEARIPKVG ARIMSLVDPT KKMSKSDPNP DATA SEQUENCE KAYITLLDDA KTIEKKIKSX XXXSEGTXXX XXXXXPGISN LLNIYSTLXX DATA SEQUENCE XXXXXXXXXX XXXXXGVFKA DLAQVVIETL RPIQERYHHW MESEELDRVL DATA SEQUENCE DEGAEKANRV ASEMVRKMEQ AMGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 0.878 121.385 120.400 0.178 0.000 2.295 2 K HA 0.495 4.816 4.320 0.001 0.000 0.270 2 K C -0.796 175.971 176.600 0.278 0.000 1.011 2 K CA 0.089 56.525 56.287 0.249 0.000 0.953 2 K CB 1.035 33.744 32.500 0.348 0.000 0.956 2 K HN 0.528 nan 8.250 nan 0.000 0.477 3 T N 3.508 118.191 114.554 0.215 0.000 2.795 3 T HA 0.427 4.777 4.350 0.001 0.000 0.282 3 T C -0.046 174.770 174.700 0.194 0.000 0.980 3 T CA -0.509 61.730 62.100 0.232 0.000 1.012 3 T CB 0.365 69.383 68.868 0.249 0.000 0.936 3 T HN 0.316 nan 8.240 nan 0.000 0.457 4 I N 3.164 123.846 120.570 0.187 0.000 2.433 4 I HA 0.523 4.694 4.170 0.001 0.000 0.292 4 I C -1.006 175.206 176.117 0.159 0.000 1.001 4 I CA -0.932 60.438 61.300 0.117 0.000 1.119 4 I CB 1.748 39.756 38.000 0.013 0.000 1.289 4 I HN 0.526 nan 8.210 nan 0.000 0.438 5 F N 4.884 124.839 119.950 0.009 0.000 2.518 5 F HA 0.537 5.065 4.527 0.001 0.000 0.323 5 F C -0.313 175.451 175.800 -0.061 0.000 1.129 5 F CA -0.298 57.688 58.000 -0.024 0.000 0.920 5 F CB 1.804 40.812 39.000 0.014 0.000 1.160 5 F HN 0.328 nan 8.300 nan 0.000 0.440 6 S N 3.970 119.282 115.700 -0.646 0.000 2.707 6 S HA 0.661 5.131 4.470 0.001 0.000 0.303 6 S C -0.418 173.889 174.600 -0.488 0.000 1.132 6 S CA -0.420 57.550 58.200 -0.383 0.000 1.046 6 S CB 0.763 63.728 63.200 -0.391 0.000 1.004 6 S HN 1.048 nan 8.310 nan 0.000 0.483 7 G N 4.891 113.595 108.800 -0.161 0.000 2.327 7 G HA2 0.537 4.498 3.960 0.001 0.000 0.302 7 G HA3 0.537 4.498 3.960 0.001 0.000 0.302 7 G C -0.279 174.535 174.900 -0.143 0.000 1.113 7 G CA -0.505 44.527 45.100 -0.113 0.000 0.921 7 G HN 0.705 nan 8.290 nan 0.000 0.425 8 I N 1.998 122.432 120.570 -0.226 0.000 2.339 8 I HA 0.295 4.466 4.170 0.001 0.000 0.290 8 I C 0.211 176.219 176.117 -0.182 0.000 0.994 8 I CA -0.870 60.303 61.300 -0.211 0.000 1.191 8 I CB 1.264 39.053 38.000 -0.351 0.000 1.343 8 I HN 0.354 nan 8.210 nan 0.000 0.458 16 I N 0.097 120.714 120.570 0.077 0.000 2.830 16 I HA 0.198 4.368 4.170 0.001 0.000 0.263 16 I C 1.923 178.116 176.117 0.126 0.000 1.230 16 I CA 1.928 63.287 61.300 0.097 0.000 1.480 16 I CB -1.315 36.713 38.000 0.047 0.000 1.095 16 I HN 0.883 nan 8.210 nan 0.000 0.455 17 G N 1.636 110.496 108.800 0.099 0.000 2.448 17 G HA2 -0.332 3.629 3.960 0.001 0.000 0.219 17 G HA3 -0.332 3.629 3.960 0.001 0.000 0.219 17 G C 1.386 176.333 174.900 0.079 0.000 1.127 17 G CA 1.111 46.261 45.100 0.084 0.000 0.766 17 G HN 0.535 nan 8.290 nan 0.000 0.552 18 N N -1.484 117.272 118.700 0.092 0.000 2.428 18 N HA -0.025 4.715 4.740 0.001 0.000 0.181 18 N C 1.763 177.330 175.510 0.096 0.000 1.028 18 N CA 0.052 53.153 53.050 0.085 0.000 0.877 18 N CB -0.249 38.284 38.487 0.076 0.000 1.064 18 N HN 0.186 nan 8.380 nan 0.000 0.434 19 Y N 1.179 121.471 120.300 -0.014 0.000 2.132 19 Y HA -0.224 4.326 4.550 0.001 0.000 0.280 19 Y C 1.544 177.436 175.900 -0.013 0.000 1.193 19 Y CA 1.836 59.915 58.100 -0.035 0.000 1.157 19 Y CB -0.245 38.187 38.460 -0.048 0.000 0.966 19 Y HN 0.183 nan 8.280 nan 0.000 0.511 20 I N -0.860 119.722 120.570 0.021 0.000 2.876 20 I HA -0.045 4.126 4.170 0.001 0.000 0.264 20 I C 2.471 178.550 176.117 -0.063 0.000 1.204 20 I CA 0.892 62.163 61.300 -0.049 0.000 1.485 20 I CB -0.515 37.515 38.000 0.050 0.000 1.103 20 I HN 0.296 nan 8.210 nan 0.000 0.446 21 G N 0.140 108.927 108.800 -0.021 0.000 2.471 21 G HA2 0.105 4.066 3.960 0.001 0.000 0.211 21 G HA3 0.105 4.066 3.960 0.001 0.000 0.211 21 G C 1.531 176.416 174.900 -0.025 0.000 1.194 21 G CA 0.875 45.970 45.100 -0.009 0.000 0.816 21 G HN 0.415 nan 8.290 nan 0.000 0.545 22 A N -0.848 121.993 122.820 0.034 0.000 1.975 22 A HA 0.496 4.816 4.320 0.001 0.000 0.197 22 A C 2.008 179.778 177.584 0.310 0.000 1.537 22 A CA 0.835 52.964 52.037 0.153 0.000 0.972 22 A CB -0.330 18.855 19.000 0.308 0.000 1.019 22 A HN 0.378 nan 8.150 nan 0.000 0.488 23 L N 0.495 121.854 121.223 0.226 0.000 2.044 23 L HA 0.153 4.493 4.340 0.001 0.000 0.205 23 L C 2.154 179.064 176.870 0.067 0.000 1.075 23 L CA 2.330 57.304 54.840 0.223 0.000 0.747 23 L CB -0.979 40.998 42.059 -0.137 0.000 0.903 23 L HN 0.415 nan 8.230 nan 0.000 0.435 24 R N -0.969 119.364 120.500 -0.279 0.000 2.120 24 R HA -0.181 4.159 4.340 0.001 0.000 0.234 24 R C 2.142 178.310 176.300 -0.219 0.000 1.123 24 R CA 1.519 57.343 56.100 -0.460 0.000 0.975 24 R CB 0.007 29.734 30.300 -0.956 0.000 0.866 24 R HN 0.450 nan 8.270 nan 0.000 0.446 25 Q N -0.832 118.836 119.800 -0.219 0.000 2.245 25 Q HA -0.036 4.305 4.340 0.001 0.000 0.201 25 Q C 1.472 177.361 176.000 -0.184 0.000 0.955 25 Q CA 1.148 56.819 55.803 -0.220 0.000 0.870 25 Q CB -0.045 28.512 28.738 -0.302 0.000 0.945 25 Q HN 0.300 nan 8.270 nan 0.000 0.461 26 F N -0.756 119.193 119.950 -0.002 0.000 2.307 26 F HA -0.181 4.347 4.527 0.001 0.000 0.301 26 F C 1.945 177.762 175.800 0.029 0.000 1.076 26 F CA 0.570 58.631 58.000 0.101 0.000 1.383 26 F CB -0.574 38.570 39.000 0.241 0.000 1.055 26 F HN -0.099 nan 8.300 nan 0.000 0.526 27 V N -0.320 119.653 119.914 0.098 0.000 2.568 27 V HA -0.226 3.894 4.120 0.001 0.000 0.253 27 V C 1.965 178.102 176.094 0.072 0.000 1.072 27 V CA 1.942 64.267 62.300 0.042 0.000 1.084 27 V CB -0.372 31.458 31.823 0.011 0.000 0.676 27 V HN 0.356 nan 8.190 nan 0.000 0.469 28 E N -0.575 119.674 120.200 0.083 0.000 2.357 28 E HA 0.165 4.515 4.350 0.001 0.000 0.202 28 E C 2.033 178.731 176.600 0.162 0.000 0.855 28 E CA 0.168 56.654 56.400 0.143 0.000 1.048 28 E CB -0.143 29.609 29.700 0.087 0.000 1.037 28 E HN 0.457 nan 8.360 nan 0.000 0.499 29 L N 2.379 123.681 121.223 0.132 0.000 2.447 29 L HA -0.147 4.193 4.340 0.001 0.000 0.225 29 L C 2.626 179.668 176.870 0.286 0.000 1.148 29 L CA 1.150 56.138 54.840 0.247 0.000 0.808 29 L CB -0.835 41.339 42.059 0.192 0.000 0.928 29 L HN 0.165 nan 8.230 nan 0.000 0.448 30 Q N -0.784 119.110 119.800 0.157 0.000 2.488 30 Q HA -0.161 4.179 4.340 0.001 0.000 0.211 30 Q C 1.445 177.396 176.000 -0.082 0.000 0.967 30 Q CA 1.049 56.900 55.803 0.079 0.000 0.926 30 Q CB -0.113 28.644 28.738 0.031 0.000 0.992 30 Q HN 0.580 nan 8.270 nan 0.000 0.506 31 H N 0.867 120.005 119.070 0.113 0.000 2.582 31 H HA 0.067 4.624 4.556 0.001 0.000 0.269 31 H C 0.913 176.241 175.328 -0.001 0.000 0.962 31 H CA 1.286 57.365 56.048 0.052 0.000 1.230 31 H CB 0.596 30.380 29.762 0.037 0.000 1.445 31 H HN 0.713 nan 8.280 nan 0.000 0.528 32 E N -0.727 119.507 120.200 0.057 0.000 2.548 32 E HA 0.099 4.450 4.350 0.001 0.000 0.206 32 E C -0.826 175.503 176.600 -0.453 0.000 1.005 32 E CA -0.217 56.067 56.400 -0.193 0.000 0.951 32 E CB 0.457 29.985 29.700 -0.287 0.000 1.035 32 E HN 0.203 nan 8.360 nan 0.000 0.470 33 Y N 0.151 120.484 120.300 0.055 0.000 2.571 33 Y HA 0.249 4.800 4.550 0.001 0.000 0.341 33 Y C -0.517 175.400 175.900 0.029 0.000 1.076 33 Y CA -1.232 56.897 58.100 0.048 0.000 1.029 33 Y CB 1.841 40.334 38.460 0.055 0.000 1.308 33 Y HN -0.048 nan 8.280 nan 0.000 0.461 34 N N 2.398 121.227 118.700 0.215 0.000 2.602 34 N HA 0.262 5.002 4.740 0.001 0.000 0.238 34 N C -1.355 174.178 175.510 0.038 0.000 1.084 34 N CA -0.174 52.928 53.050 0.086 0.000 0.952 34 N CB 0.195 38.754 38.487 0.119 0.000 1.244 34 N HN 0.480 nan 8.380 nan 0.000 0.512 35 C N 3.099 122.354 119.300 -0.076 0.000 2.401 35 C HA 0.375 4.835 4.460 0.001 0.000 0.365 35 C C -0.312 174.353 174.990 -0.541 0.000 1.250 35 C CA -0.492 58.378 59.018 -0.247 0.000 2.131 35 C CB -0.810 26.804 27.740 -0.210 0.000 2.445 35 C HN 0.556 nan 8.230 nan 0.000 0.550 36 Y N 0.903 120.835 120.300 -0.614 0.000 2.350 36 Y HA 0.520 5.070 4.550 0.001 0.000 0.338 36 Y C -0.321 174.984 175.900 -0.991 0.000 0.961 36 Y CA -0.503 57.260 58.100 -0.563 0.000 1.100 36 Y CB 0.940 39.174 38.460 -0.378 0.000 1.179 36 Y HN 0.585 nan 8.280 nan 0.000 0.454 37 F N 2.937 122.749 119.950 -0.230 0.000 2.359 37 F HA 0.377 4.904 4.527 0.001 0.000 0.369 37 F C -0.168 175.273 175.800 -0.598 0.000 1.084 37 F CA -0.806 56.926 58.000 -0.448 0.000 1.096 37 F CB 0.869 39.654 39.000 -0.358 0.000 1.335 37 F HN 0.383 nan 8.300 nan 0.000 0.457 38 C N 6.221 125.096 119.300 -0.708 0.000 2.285 38 C HA 0.585 5.045 4.460 0.001 0.000 0.335 38 C C 0.435 175.063 174.990 -0.602 0.000 1.267 38 C CA -0.820 57.632 59.018 -0.944 0.000 1.762 38 C CB -0.802 26.473 27.740 -0.775 0.000 2.365 38 C HN 0.723 nan 8.230 nan 0.000 0.527 39 I N 7.544 127.765 120.570 -0.581 0.000 2.278 39 I HA 0.084 4.255 4.170 0.001 0.000 0.296 39 I C 0.769 176.713 176.117 -0.287 0.000 1.121 39 I CA -0.035 61.035 61.300 -0.384 0.000 1.267 39 I CB 0.687 38.487 38.000 -0.332 0.000 1.447 39 I HN 0.647 nan 8.210 nan 0.000 0.509 40 V N 3.053 122.855 119.914 -0.187 0.000 2.070 40 V HA 0.029 4.150 4.120 0.001 0.000 0.239 40 V C 1.165 177.233 176.094 -0.043 0.000 1.472 40 V CA -0.306 61.962 62.300 -0.054 0.000 1.453 40 V CB -0.688 31.201 31.823 0.110 0.000 1.503 40 V HN 0.768 nan 8.190 nan 0.000 0.501 41 D N 1.995 122.338 120.400 -0.095 0.000 2.224 41 D HA -0.214 4.427 4.640 0.001 0.000 0.205 41 D C 1.655 177.913 176.300 -0.070 0.000 0.965 41 D CA 1.138 55.089 54.000 -0.083 0.000 0.852 41 D CB 0.014 40.757 40.800 -0.096 0.000 0.947 41 D HN 0.638 nan 8.370 nan 0.000 0.494 42 Q N -0.811 118.940 119.800 -0.082 0.000 2.297 42 Q HA -0.076 4.264 4.340 0.001 0.000 0.204 42 Q C 1.574 177.493 176.000 -0.136 0.000 0.962 42 Q CA 0.850 56.585 55.803 -0.113 0.000 0.879 42 Q CB -0.111 28.544 28.738 -0.138 0.000 0.947 42 Q HN 0.559 nan 8.270 nan 0.000 0.462 43 H N -0.677 118.355 119.070 -0.064 0.000 2.448 43 H HA 0.086 4.643 4.556 0.001 0.000 0.292 43 H C 1.957 177.211 175.328 -0.123 0.000 1.035 43 H CA 0.815 56.808 56.048 -0.091 0.000 1.349 43 H CB 0.263 29.964 29.762 -0.102 0.000 1.425 43 H HN 0.268 nan 8.280 nan 0.000 0.539 44 A N 1.193 124.020 122.820 0.012 0.000 1.972 44 A HA -0.138 4.183 4.320 0.001 0.000 0.219 44 A C 2.090 179.647 177.584 -0.045 0.000 1.169 44 A CA 1.506 53.524 52.037 -0.033 0.000 0.635 44 A CB -0.894 18.079 19.000 -0.045 0.000 0.810 44 A HN 0.601 nan 8.150 nan 0.000 0.446 45 I N -1.628 118.909 120.570 -0.056 0.000 3.550 45 I HA -0.018 4.152 4.170 0.001 0.000 0.295 45 I C 1.688 177.772 176.117 -0.056 0.000 1.291 45 I CA 1.278 62.534 61.300 -0.073 0.000 1.298 45 I CB -0.799 37.146 38.000 -0.092 0.000 1.026 45 I HN 0.231 nan 8.210 nan 0.000 0.491 46 T N -0.613 113.918 114.554 -0.039 0.000 3.072 46 T HA 0.120 4.470 4.350 0.001 0.000 0.266 46 T C 0.753 175.456 174.700 0.006 0.000 1.127 46 T CA 0.511 62.602 62.100 -0.015 0.000 1.107 46 T CB -0.732 68.113 68.868 -0.037 0.000 0.910 46 T HN 0.405 nan 8.240 nan 0.000 0.513 47 V N -4.433 115.484 119.914 0.006 0.000 3.102 47 V HA 0.561 4.681 4.120 0.001 0.000 0.312 47 V C -0.371 175.778 176.094 0.091 0.000 1.135 47 V CA -2.242 60.097 62.300 0.065 0.000 1.022 47 V CB 1.470 33.328 31.823 0.058 0.000 1.056 47 V HN 0.374 nan 8.190 nan 0.000 0.436 48 W N 2.402 123.698 121.300 -0.007 0.000 2.343 48 W HA 0.252 4.913 4.660 0.001 0.000 0.337 48 W C -0.616 175.899 176.519 -0.006 0.000 1.320 48 W CA 0.843 58.186 57.345 -0.004 0.000 1.290 48 W CB 0.637 30.097 29.460 0.001 0.000 1.206 48 W HN 0.754 nan 8.180 nan 0.000 0.565 49 Q N 3.627 123.325 119.800 -0.170 0.000 2.345 49 Q HA 0.078 4.418 4.340 0.001 0.000 0.275 49 Q C -1.432 174.528 176.000 -0.066 0.000 1.063 49 Q CA -0.765 55.016 55.803 -0.036 0.000 0.819 49 Q CB 2.303 30.996 28.738 -0.076 0.000 1.356 49 Q HN 0.474 nan 8.270 nan 0.000 0.418 50 D N 2.372 122.813 120.400 0.068 0.000 2.347 50 D HA 0.244 4.885 4.640 0.001 0.000 0.235 50 D C -1.679 174.646 176.300 0.042 0.000 1.149 50 D CA -1.813 52.238 54.000 0.085 0.000 0.850 50 D CB 1.388 42.275 40.800 0.145 0.000 1.061 50 D HN 0.036 nan 8.370 nan 0.000 0.487 51 P HA -0.275 nan 4.420 nan 0.000 0.219 51 P C 1.126 178.447 177.300 0.035 0.000 1.158 51 P CA 1.284 64.385 63.100 0.002 0.000 0.895 51 P CB -0.055 31.647 31.700 0.004 0.000 0.792 52 H N -0.454 118.613 119.070 -0.004 0.000 2.353 52 H HA -0.116 4.441 4.556 0.001 0.000 0.300 52 H C 1.811 177.142 175.328 0.005 0.000 1.090 52 H CA 1.452 57.502 56.048 0.003 0.000 1.327 52 H CB -0.037 29.733 29.762 0.012 0.000 1.383 52 H HN 0.031 nan 8.280 nan 0.000 0.508 53 E N 0.761 121.011 120.200 0.082 0.000 2.051 53 E HA -0.132 4.218 4.350 0.001 0.000 0.192 53 E C 2.506 179.081 176.600 -0.041 0.000 0.991 53 E CA 0.506 56.925 56.400 0.031 0.000 0.799 53 E CB -0.538 29.211 29.700 0.082 0.000 0.748 53 E HN 0.336 nan 8.360 nan 0.000 0.449 54 L N 1.301 122.505 121.223 -0.033 0.000 1.989 54 L HA -0.191 4.149 4.340 0.001 0.000 0.211 54 L C 2.464 179.284 176.870 -0.083 0.000 1.071 54 L CA 1.847 56.655 54.840 -0.054 0.000 0.749 54 L CB -0.531 41.496 42.059 -0.053 0.000 0.890 54 L HN -0.056 nan 8.230 nan 0.000 0.431 55 R N -0.950 119.489 120.500 -0.103 0.000 2.091 55 R HA -0.205 4.135 4.340 0.001 0.000 0.238 55 R C 2.367 178.583 176.300 -0.141 0.000 1.136 55 R CA 1.580 57.608 56.100 -0.119 0.000 0.959 55 R CB -0.443 29.780 30.300 -0.128 0.000 0.856 55 R HN 0.433 nan 8.270 nan 0.000 0.437 56 Q N 0.118 119.802 119.800 -0.193 0.000 2.046 56 Q HA -0.047 4.294 4.340 0.001 0.000 0.200 56 Q C 1.522 177.472 176.000 -0.084 0.000 0.975 56 Q CA 1.759 57.465 55.803 -0.163 0.000 0.836 56 Q CB -0.298 28.317 28.738 -0.205 0.000 0.896 56 Q HN 0.320 nan 8.270 nan 0.000 0.428 57 N N -0.187 118.471 118.700 -0.070 0.000 2.223 57 N HA -0.108 4.632 4.740 0.001 0.000 0.185 57 N C 1.684 177.156 175.510 -0.064 0.000 1.016 57 N CA 0.990 54.011 53.050 -0.048 0.000 0.863 57 N CB -0.174 38.287 38.487 -0.044 0.000 0.983 57 N HN 0.328 nan 8.380 nan 0.000 0.429 58 I N 0.696 121.216 120.570 -0.083 0.000 2.179 58 I HA -0.220 3.950 4.170 0.001 0.000 0.242 58 I C 2.488 178.546 176.117 -0.099 0.000 1.088 58 I CA 0.950 62.188 61.300 -0.102 0.000 1.357 58 I CB -0.086 37.852 38.000 -0.103 0.000 1.051 58 I HN 0.075 nan 8.210 nan 0.000 0.409 59 R N 0.482 120.933 120.500 -0.082 0.000 2.070 59 R HA -0.120 4.221 4.340 0.001 0.000 0.233 59 R C 2.523 178.792 176.300 -0.051 0.000 1.137 59 R CA 1.369 57.423 56.100 -0.077 0.000 0.945 59 R CB -0.241 30.015 30.300 -0.072 0.000 0.845 59 R HN 0.336 nan 8.270 nan 0.000 0.430 60 R N 0.440 120.941 120.500 0.002 0.000 2.094 60 R HA -0.194 4.146 4.340 0.001 0.000 0.239 60 R C 2.337 178.702 176.300 0.110 0.000 1.137 60 R CA 1.476 57.654 56.100 0.130 0.000 0.943 60 R CB -0.760 29.613 30.300 0.122 0.000 0.850 60 R HN 0.123 nan 8.270 nan 0.000 0.433 61 L N 1.029 122.253 121.223 0.002 0.000 2.013 61 L HA -0.195 4.145 4.340 0.001 0.000 0.212 61 L C 2.342 179.170 176.870 -0.071 0.000 1.073 61 L CA 2.095 56.911 54.840 -0.041 0.000 0.753 61 L CB -0.880 41.099 42.059 -0.134 0.000 0.890 61 L HN 0.214 nan 8.230 nan 0.000 0.432 62 A N -0.767 121.973 122.820 -0.133 0.000 1.877 62 A HA -0.133 4.188 4.320 0.001 0.000 0.216 62 A C 2.457 179.921 177.584 -0.201 0.000 1.186 62 A CA 2.121 54.042 52.037 -0.194 0.000 0.620 62 A CB -1.245 17.636 19.000 -0.199 0.000 0.822 62 A HN 0.574 nan 8.150 nan 0.000 0.443 63 A N -0.475 122.257 122.820 -0.145 0.000 1.908 63 A HA -0.078 4.242 4.320 0.001 0.000 0.218 63 A C 2.216 179.818 177.584 0.030 0.000 1.181 63 A CA 1.565 53.502 52.037 -0.167 0.000 0.627 63 A CB -0.653 18.236 19.000 -0.185 0.000 0.818 63 A HN 0.476 nan 8.150 nan 0.000 0.445 64 L N -2.242 119.101 121.223 0.201 0.000 2.042 64 L HA -0.223 4.118 4.340 0.001 0.000 0.210 64 L C 2.570 179.465 176.870 0.041 0.000 1.076 64 L CA 1.529 56.454 54.840 0.141 0.000 0.749 64 L CB -0.472 41.625 42.059 0.063 0.000 0.893 64 L HN 0.479 nan 8.230 nan 0.000 0.432 65 Y N -0.410 119.782 120.300 -0.181 0.000 2.293 65 Y HA -0.211 4.340 4.550 0.001 0.000 0.291 65 Y C 2.292 178.015 175.900 -0.294 0.000 1.137 65 Y CA 1.199 59.137 58.100 -0.269 0.000 1.202 65 Y CB -0.199 38.035 38.460 -0.376 0.000 0.990 65 Y HN 0.085 nan 8.280 nan 0.000 0.537 66 L N -1.569 119.508 121.223 -0.244 0.000 2.095 66 L HA -0.137 4.204 4.340 0.001 0.000 0.204 66 L C 2.611 179.422 176.870 -0.099 0.000 1.080 66 L CA 0.974 55.576 54.840 -0.398 0.000 0.759 66 L CB -0.750 40.605 42.059 -1.173 0.000 0.914 66 L HN 0.137 nan 8.230 nan 0.000 0.439 67 A N -0.628 122.191 122.820 -0.002 0.000 1.972 67 A HA -0.153 4.167 4.320 0.001 0.000 0.219 67 A C 2.283 179.936 177.584 0.116 0.000 1.169 67 A CA 1.556 53.720 52.037 0.211 0.000 0.635 67 A CB -0.719 18.441 19.000 0.267 0.000 0.810 67 A HN 0.216 nan 8.150 nan 0.000 0.446 68 V N -1.432 118.496 119.914 0.023 0.000 2.809 68 V HA 0.161 4.282 4.120 0.001 0.000 0.256 68 V C 1.844 177.975 176.094 0.062 0.000 1.080 68 V CA 1.768 64.093 62.300 0.040 0.000 1.102 68 V CB 0.020 31.842 31.823 -0.002 0.000 0.705 68 V HN 1.022 nan 8.190 nan 0.000 0.475 69 G N -0.852 107.962 108.800 0.024 0.000 2.370 69 G HA2 -0.124 3.837 3.960 0.001 0.000 0.174 69 G HA3 -0.124 3.837 3.960 0.001 0.000 0.174 69 G C 0.027 174.920 174.900 -0.013 0.000 1.002 69 G CA -0.399 44.727 45.100 0.043 0.000 0.730 69 G HN 0.216 nan 8.290 nan 0.000 0.497 70 I N 2.470 122.972 120.570 -0.113 0.000 2.664 70 I HA 0.144 4.315 4.170 0.001 0.000 0.284 70 I C 0.026 176.093 176.117 -0.084 0.000 1.154 70 I CA -0.088 61.108 61.300 -0.173 0.000 1.402 70 I CB 0.516 38.295 38.000 -0.367 0.000 1.395 70 I HN 0.089 nan 8.210 nan 0.000 0.545 71 D N 10.586 130.964 120.400 -0.038 0.000 2.365 71 D HA 0.190 4.831 4.640 0.001 0.000 0.237 71 D C -1.362 174.941 176.300 0.006 0.000 1.190 71 D CA -2.119 51.888 54.000 0.011 0.000 0.867 71 D CB 1.356 42.172 40.800 0.027 0.000 1.050 71 D HN 0.269 nan 8.370 nan 0.000 0.491 72 P HA -0.131 nan 4.420 nan 0.000 0.226 72 P C 0.973 178.285 177.300 0.020 0.000 1.146 72 P CA 1.018 64.118 63.100 0.000 0.000 0.773 72 P CB 0.043 31.739 31.700 -0.006 0.000 0.772 73 T N -5.141 109.436 114.554 0.039 0.000 3.051 73 T HA 0.068 4.418 4.350 0.001 0.000 0.255 73 T C 1.944 176.660 174.700 0.027 0.000 1.085 73 T CA 0.428 62.551 62.100 0.040 0.000 1.109 73 T CB -0.157 68.749 68.868 0.063 0.000 0.921 73 T HN -0.057 nan 8.240 nan 0.000 0.488 74 Q N 1.385 121.194 119.800 0.016 0.000 2.287 74 Q HA 0.574 4.914 4.340 0.001 0.000 0.201 74 Q C 0.902 176.883 176.000 -0.032 0.000 0.946 74 Q CA 0.804 56.602 55.803 -0.010 0.000 0.868 74 Q CB 0.188 28.869 28.738 -0.095 0.000 0.967 74 Q HN 0.708 nan 8.270 nan 0.000 0.516 75 A N -0.793 122.025 122.820 -0.003 0.000 2.288 75 A HA 0.709 5.029 4.320 0.001 0.000 0.328 75 A C -0.757 176.802 177.584 -0.042 0.000 1.123 75 A CA -0.491 51.553 52.037 0.012 0.000 0.861 75 A CB 1.219 20.405 19.000 0.311 0.000 1.272 75 A HN 0.125 nan 8.150 nan 0.000 0.490 76 T N 1.522 115.990 114.554 -0.143 0.000 2.821 76 T HA 0.457 4.808 4.350 0.001 0.000 0.307 76 T C -0.824 173.973 174.700 0.161 0.000 1.034 76 T CA 0.001 62.036 62.100 -0.108 0.000 0.953 76 T CB 0.270 68.892 68.868 -0.410 0.000 0.968 76 T HN 0.476 nan 8.240 nan 0.000 0.462 77 L N 6.484 127.811 121.223 0.172 0.000 2.280 77 L HA 0.798 5.139 4.340 0.001 0.000 0.287 77 L C -1.123 175.876 176.870 0.215 0.000 1.023 77 L CA -0.564 54.368 54.840 0.153 0.000 0.819 77 L CB -0.037 42.014 42.059 -0.012 0.000 1.212 77 L HN 0.599 nan 8.230 nan 0.000 0.420 78 F N 3.497 123.401 119.950 -0.077 0.000 2.685 78 F HA 0.689 5.216 4.527 0.001 0.000 0.315 78 F C -1.341 174.405 175.800 -0.089 0.000 1.126 78 F CA -1.598 56.365 58.000 -0.061 0.000 0.950 78 F CB 0.796 39.794 39.000 -0.002 0.000 1.360 78 F HN 0.161 nan 8.300 nan 0.000 0.469 79 I N 2.526 123.045 120.570 -0.085 0.000 2.315 79 I HA 0.223 4.394 4.170 0.001 0.000 0.291 79 I C 1.332 177.357 176.117 -0.154 0.000 1.006 79 I CA -0.379 60.801 61.300 -0.198 0.000 1.265 79 I CB 1.593 39.535 38.000 -0.097 0.000 1.387 79 I HN 0.885 nan 8.210 nan 0.000 0.475 80 Q N 3.855 123.457 119.800 -0.331 0.000 2.047 80 Q HA -0.308 4.033 4.340 0.001 0.000 0.211 80 Q C 2.113 178.022 176.000 -0.152 0.000 1.005 80 Q CA 3.077 58.687 55.803 -0.321 0.000 0.866 80 Q CB 0.036 28.598 28.738 -0.295 0.000 0.938 80 Q HN 0.893 nan 8.270 nan 0.000 0.414 81 S N -0.268 115.375 115.700 -0.095 0.000 2.440 81 S HA -0.168 4.302 4.470 0.001 0.000 0.238 81 S C 1.286 175.892 174.600 0.011 0.000 1.010 81 S CA 1.415 59.592 58.200 -0.039 0.000 0.972 81 S CB -0.306 62.865 63.200 -0.047 0.000 0.774 81 S HN 0.463 nan 8.310 nan 0.000 0.501 82 E N 0.570 120.793 120.200 0.039 0.000 2.511 82 E HA 0.097 4.448 4.350 0.001 0.000 0.196 82 E C -0.528 176.142 176.600 0.117 0.000 1.066 82 E CA 0.230 56.674 56.400 0.074 0.000 0.871 82 E CB 0.164 29.915 29.700 0.084 0.000 0.863 82 E HN 0.377 nan 8.360 nan 0.000 0.520 83 V N 2.347 122.356 119.914 0.158 0.000 2.289 83 V HA 0.103 4.224 4.120 0.001 0.000 0.272 83 V C -1.912 174.315 176.094 0.221 0.000 1.026 83 V CA -1.246 61.187 62.300 0.220 0.000 0.807 83 V CB 1.399 33.453 31.823 0.384 0.000 1.044 83 V HN -0.075 nan 8.190 nan 0.000 0.443 84 P HA -0.193 nan 4.420 nan 0.000 0.218 84 P C 1.694 179.058 177.300 0.108 0.000 1.146 84 P CA 1.619 64.777 63.100 0.096 0.000 0.813 84 P CB 0.328 32.059 31.700 0.051 0.000 0.778 85 A N -0.760 122.126 122.820 0.109 0.000 1.986 85 A HA -0.284 4.037 4.320 0.001 0.000 0.220 85 A C 1.893 179.483 177.584 0.010 0.000 1.171 85 A CA 1.918 53.969 52.037 0.024 0.000 0.640 85 A CB -1.699 17.265 19.000 -0.059 0.000 0.811 85 A HN 0.246 nan 8.150 nan 0.000 0.451 86 H N -0.479 118.607 119.070 0.026 0.000 2.353 86 H HA 0.047 4.604 4.556 0.001 0.000 0.300 86 H C 2.431 177.766 175.328 0.011 0.000 1.090 86 H CA 1.761 57.826 56.048 0.028 0.000 1.327 86 H CB -0.220 29.595 29.762 0.089 0.000 1.383 86 H HN 0.528 nan 8.280 nan 0.000 0.508 87 A N 0.472 123.378 122.820 0.142 0.000 1.929 87 A HA -0.159 4.162 4.320 0.001 0.000 0.216 87 A C 2.144 179.784 177.584 0.095 0.000 1.176 87 A CA 1.268 53.357 52.037 0.087 0.000 0.628 87 A CB -0.274 18.758 19.000 0.053 0.000 0.816 87 A HN 0.448 nan 8.150 nan 0.000 0.444 88 Q N -0.447 119.397 119.800 0.073 0.000 2.016 88 Q HA -0.080 4.261 4.340 0.001 0.000 0.200 88 Q C 2.426 178.481 176.000 0.090 0.000 0.978 88 Q CA 1.469 57.321 55.803 0.082 0.000 0.833 88 Q CB -0.383 28.378 28.738 0.038 0.000 0.895 88 Q HN 0.648 nan 8.270 nan 0.000 0.427 89 A N 1.063 123.889 122.820 0.011 0.000 1.930 89 A HA -0.075 4.246 4.320 0.001 0.000 0.217 89 A C 2.287 179.852 177.584 -0.031 0.000 1.175 89 A CA 1.453 53.466 52.037 -0.039 0.000 0.627 89 A CB -0.718 18.207 19.000 -0.124 0.000 0.815 89 A HN 0.391 nan 8.150 nan 0.000 0.443 90 A N -1.107 121.719 122.820 0.010 0.000 1.933 90 A HA -0.183 4.137 4.320 0.001 0.000 0.218 90 A C 2.094 179.717 177.584 0.065 0.000 1.175 90 A CA 1.327 53.375 52.037 0.017 0.000 0.628 90 A CB -0.849 18.179 19.000 0.046 0.000 0.814 90 A HN 0.889 nan 8.150 nan 0.000 0.444 91 W N 0.105 121.382 121.300 -0.038 0.000 2.381 91 W HA -0.143 4.517 4.660 0.001 0.000 0.301 91 W C 1.943 178.451 176.519 -0.019 0.000 1.205 91 W CA 1.606 58.936 57.345 -0.025 0.000 1.285 91 W CB -0.266 29.184 29.460 -0.017 0.000 1.133 91 W HN 0.319 nan 8.180 nan 0.000 0.521 92 M N 0.627 120.150 119.600 -0.129 0.000 2.159 92 M HA -0.244 4.237 4.480 0.001 0.000 0.263 92 M C 2.186 178.357 176.300 -0.214 0.000 1.063 92 M CA 1.524 56.705 55.300 -0.198 0.000 1.110 92 M CB -0.607 31.983 32.600 -0.018 0.000 1.374 92 M HN -0.011 nan 8.290 nan 0.000 0.411 93 L N -0.776 120.336 121.223 -0.186 0.000 2.217 93 L HA -0.170 4.171 4.340 0.001 0.000 0.211 93 L C 2.362 179.093 176.870 -0.231 0.000 1.107 93 L CA 0.953 55.677 54.840 -0.193 0.000 0.783 93 L CB -0.486 41.446 42.059 -0.212 0.000 0.919 93 L HN 0.385 nan 8.230 nan 0.000 0.442 94 Q N -0.968 118.661 119.800 -0.284 0.000 2.291 94 Q HA -0.177 4.164 4.340 0.001 0.000 0.205 94 Q C 2.263 178.030 176.000 -0.389 0.000 0.970 94 Q CA 1.157 56.780 55.803 -0.301 0.000 0.876 94 Q CB 0.019 28.584 28.738 -0.288 0.000 0.935 94 Q HN 0.568 nan 8.270 nan 0.000 0.455 95 C N -0.382 118.623 119.300 -0.492 0.000 2.514 95 C HA 0.044 4.505 4.460 0.001 0.000 0.271 95 C C 2.198 177.052 174.990 -0.226 0.000 1.399 95 C CA 0.013 58.789 59.018 -0.403 0.000 1.765 95 C CB -0.685 26.777 27.740 -0.463 0.000 1.893 95 C HN 0.624 nan 8.230 nan 0.000 0.531 96 I N -2.617 117.825 120.570 -0.213 0.000 4.070 96 I HA 0.281 4.452 4.170 0.001 0.000 0.328 96 I C 0.595 176.483 176.117 -0.381 0.000 1.298 96 I CA 0.311 61.486 61.300 -0.208 0.000 1.173 96 I CB -0.030 37.919 38.000 -0.084 0.000 1.051 96 I HN -0.022 nan 8.210 nan 0.000 0.409 97 V N 1.679 121.398 119.914 -0.326 0.000 2.785 97 V HA 0.302 4.422 4.120 0.001 0.000 0.300 97 V C -0.707 175.214 176.094 -0.287 0.000 1.062 97 V CA -0.269 61.820 62.300 -0.351 0.000 1.029 97 V CB 1.046 32.745 31.823 -0.208 0.000 1.024 97 V HN 0.199 nan 8.190 nan 0.000 0.477 98 Y N 5.167 125.434 120.300 -0.054 0.000 2.334 98 Y HA 0.449 5.000 4.550 0.001 0.000 0.328 98 Y C 1.285 177.161 175.900 -0.039 0.000 1.130 98 Y CA -1.232 56.842 58.100 -0.044 0.000 1.163 98 Y CB 0.966 39.404 38.460 -0.036 0.000 1.207 98 Y HN 0.473 nan 8.280 nan 0.000 0.471 99 I N 1.001 121.656 120.570 0.141 0.000 2.248 99 I HA -0.261 3.910 4.170 0.001 0.000 0.248 99 I C 2.169 178.321 176.117 0.058 0.000 1.107 99 I CA 1.769 63.109 61.300 0.067 0.000 1.373 99 I CB -1.053 36.977 38.000 0.050 0.000 1.055 99 I HN 0.893 nan 8.210 nan 0.000 0.418 100 G N 1.121 109.963 108.800 0.070 0.000 2.446 100 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 100 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 100 G C 1.524 176.452 174.900 0.047 0.000 1.168 100 G CA 0.685 45.812 45.100 0.044 0.000 0.771 100 G HN 0.485 nan 8.290 nan 0.000 0.551 101 E N 0.112 120.358 120.200 0.077 0.000 2.085 101 E HA -0.075 4.275 4.350 0.001 0.000 0.194 101 E C 2.578 179.184 176.600 0.010 0.000 0.994 101 E CA 0.657 57.084 56.400 0.045 0.000 0.801 101 E CB -0.217 29.510 29.700 0.045 0.000 0.743 101 E HN 0.401 nan 8.360 nan 0.000 0.453 102 L N 0.763 121.988 121.223 0.005 0.000 2.056 102 L HA -0.165 4.176 4.340 0.001 0.000 0.207 102 L C 2.358 179.226 176.870 -0.004 0.000 1.078 102 L CA 1.169 55.998 54.840 -0.019 0.000 0.749 102 L CB -0.310 41.735 42.059 -0.024 0.000 0.901 102 L HN 0.117 nan 8.230 nan 0.000 0.433 103 E N -0.023 120.184 120.200 0.011 0.000 2.106 103 E HA -0.183 4.167 4.350 0.001 0.000 0.192 103 E C 2.252 178.860 176.600 0.013 0.000 0.984 103 E CA 0.759 57.169 56.400 0.017 0.000 0.806 103 E CB 0.043 29.755 29.700 0.019 0.000 0.750 103 E HN 0.369 nan 8.360 nan 0.000 0.458 104 R N -0.008 120.497 120.500 0.008 0.000 2.241 104 R HA -0.037 4.303 4.340 0.001 0.000 0.224 104 R C 0.500 176.797 176.300 -0.006 0.000 1.101 104 R CA 0.111 56.213 56.100 0.002 0.000 0.995 104 R CB -0.228 30.073 30.300 0.002 0.000 0.870 104 R HN 0.116 nan 8.270 nan 0.000 0.463 105 M N 0.611 120.206 119.600 -0.008 0.000 2.255 105 M HA -0.106 4.374 4.480 0.001 0.000 0.356 105 M C 1.287 177.584 176.300 -0.005 0.000 1.338 105 M CA 0.930 56.218 55.300 -0.019 0.000 0.962 105 M CB 0.894 33.494 32.600 -0.001 0.000 1.877 105 M HN -0.072 nan 8.290 nan 0.000 0.463 106 T N 1.955 116.492 114.554 -0.028 0.000 2.737 106 T HA -0.099 4.251 4.350 0.001 0.000 0.265 106 T C 0.669 175.382 174.700 0.023 0.000 1.038 106 T CA 0.937 63.032 62.100 -0.010 0.000 1.144 106 T CB -0.030 68.821 68.868 -0.029 0.000 0.866 106 T HN 0.651 nan 8.240 nan 0.000 0.434 119 S N 3.696 119.445 115.700 0.081 0.000 2.563 119 S HA 0.390 4.860 4.470 0.001 0.000 0.284 119 S C 1.407 176.056 174.600 0.081 0.000 1.331 119 S CA 0.596 58.841 58.200 0.076 0.000 1.047 119 S CB 1.566 64.811 63.200 0.075 0.000 0.859 119 S HN 1.627 nan 8.310 nan 0.000 0.514 120 A N 4.200 127.064 122.820 0.074 0.000 2.123 120 A HA 0.268 4.588 4.320 0.001 0.000 0.214 120 A C 2.124 179.769 177.584 0.101 0.000 1.152 120 A CA 0.969 53.054 52.037 0.081 0.000 0.728 120 A CB -1.225 17.817 19.000 0.069 0.000 0.814 120 A HN 1.138 nan 8.150 nan 0.000 0.464 121 G N -0.111 108.748 108.800 0.098 0.000 2.450 121 G HA2 -0.157 3.803 3.960 0.001 0.000 0.220 121 G HA3 -0.157 3.803 3.960 0.001 0.000 0.220 121 G C 1.227 176.264 174.900 0.228 0.000 1.130 121 G CA 0.941 46.117 45.100 0.126 0.000 0.760 121 G HN 0.354 nan 8.290 nan 0.000 0.557 122 L N -0.258 121.087 121.223 0.203 0.000 2.362 122 L HA 0.179 4.520 4.340 0.001 0.000 0.219 122 L C 2.398 179.479 176.870 0.352 0.000 1.134 122 L CA 1.041 56.054 54.840 0.288 0.000 0.807 122 L CB -0.309 41.854 42.059 0.173 0.000 0.927 122 L HN 0.350 nan 8.230 nan 0.000 0.447 123 L N -1.578 119.766 121.223 0.203 0.000 2.537 123 L HA 0.067 4.407 4.340 0.001 0.000 0.224 123 L C 1.901 178.782 176.870 0.018 0.000 1.065 123 L CA 0.940 55.837 54.840 0.095 0.000 0.860 123 L CB -0.012 42.091 42.059 0.073 0.000 1.086 123 L HN 0.236 nan 8.230 nan 0.000 0.482 124 T N -3.394 111.202 114.554 0.070 0.000 3.105 124 T HA 0.012 4.363 4.350 0.001 0.000 0.253 124 T C 1.555 176.280 174.700 0.041 0.000 1.047 124 T CA 0.370 62.490 62.100 0.033 0.000 0.944 124 T CB -0.644 68.266 68.868 0.070 0.000 1.016 124 T HN 0.513 nan 8.240 nan 0.000 0.544 125 Y N 1.252 121.582 120.300 0.049 0.000 2.439 125 Y HA 0.322 4.872 4.550 0.001 0.000 0.292 125 Y C -1.254 174.698 175.900 0.087 0.000 1.130 125 Y CA -0.479 57.664 58.100 0.072 0.000 1.254 125 Y CB -1.628 36.923 38.460 0.152 0.000 1.000 125 Y HN 0.172 nan 8.280 nan 0.000 0.554 126 P HA -0.079 nan 4.420 nan 0.000 0.215 126 P C -1.237 175.981 177.300 -0.136 0.000 1.153 126 P CA 2.140 65.002 63.100 -0.397 0.000 0.853 126 P CB -1.038 30.445 31.700 -0.363 0.000 0.788 127 P HA -0.107 nan 4.420 nan 0.000 0.220 127 P C 1.547 178.817 177.300 -0.049 0.000 1.148 127 P CA 0.792 63.837 63.100 -0.093 0.000 0.803 127 P CB -0.360 31.285 31.700 -0.091 0.000 0.782 128 L N -1.154 120.082 121.223 0.023 0.000 2.131 128 L HA 0.025 4.366 4.340 0.001 0.000 0.206 128 L C 2.249 179.210 176.870 0.152 0.000 1.087 128 L CA 1.674 56.544 54.840 0.050 0.000 0.767 128 L CB -1.099 40.931 42.059 -0.048 0.000 0.917 128 L HN -0.118 nan 8.230 nan 0.000 0.441 129 M N -0.893 118.859 119.600 0.253 0.000 2.175 129 M HA -0.119 4.362 4.480 0.001 0.000 0.264 129 M C 2.072 178.374 176.300 0.004 0.000 1.063 129 M CA 1.844 57.255 55.300 0.185 0.000 1.119 129 M CB -0.142 32.473 32.600 0.024 0.000 1.377 129 M HN 0.305 nan 8.290 nan 0.000 0.415 130 A N 0.320 123.103 122.820 -0.061 0.000 1.930 130 A HA 0.007 4.328 4.320 0.001 0.000 0.217 130 A C 2.312 179.769 177.584 -0.211 0.000 1.175 130 A CA 1.717 53.665 52.037 -0.148 0.000 0.627 130 A CB -1.110 17.781 19.000 -0.181 0.000 0.815 130 A HN 0.666 nan 8.150 nan 0.000 0.443 131 A N 0.219 122.933 122.820 -0.175 0.000 1.898 131 A HA -0.156 4.164 4.320 0.001 0.000 0.216 131 A C 1.731 179.136 177.584 -0.298 0.000 1.181 131 A CA 1.805 53.707 52.037 -0.224 0.000 0.620 131 A CB -0.601 18.308 19.000 -0.151 0.000 0.819 131 A HN 0.445 nan 8.150 nan 0.000 0.442 132 D N 0.278 120.578 120.400 -0.166 0.000 2.116 132 D HA -0.176 4.465 4.640 0.001 0.000 0.193 132 D C 1.818 177.619 176.300 -0.831 0.000 0.998 132 D CA 1.581 55.456 54.000 -0.209 0.000 0.836 132 D CB -0.354 40.507 40.800 0.101 0.000 0.951 132 D HN 0.568 nan 8.370 nan 0.000 0.449 133 I N 0.289 120.478 120.570 -0.635 0.000 2.130 133 I HA -0.183 3.987 4.170 0.001 0.000 0.234 133 I C 2.488 178.407 176.117 -0.331 0.000 1.067 133 I CA 0.536 61.500 61.300 -0.560 0.000 1.339 133 I CB -0.344 37.506 38.000 -0.250 0.000 1.073 133 I HN -0.075 nan 8.210 nan 0.000 0.405 134 L N 0.548 121.628 121.223 -0.238 0.000 2.129 134 L HA -0.256 4.084 4.340 0.001 0.000 0.212 134 L C 2.590 179.420 176.870 -0.067 0.000 1.087 134 L CA 1.242 56.041 54.840 -0.068 0.000 0.757 134 L CB -0.695 41.244 42.059 -0.200 0.000 0.896 134 L HN 0.344 nan 8.230 nan 0.000 0.434 135 L N -1.193 119.831 121.223 -0.331 0.000 2.129 135 L HA -0.244 4.097 4.340 0.001 0.000 0.212 135 L C 1.504 177.903 176.870 -0.786 0.000 1.087 135 L CA 1.503 55.968 54.840 -0.626 0.000 0.757 135 L CB -0.276 41.176 42.059 -1.012 0.000 0.896 135 L HN 0.306 nan 8.230 nan 0.000 0.434 136 Y N -1.449 118.671 120.300 -0.299 0.000 2.607 136 Y HA 0.178 4.729 4.550 0.001 0.000 0.266 136 Y C 0.711 176.520 175.900 -0.151 0.000 1.178 136 Y CA -0.628 57.294 58.100 -0.295 0.000 1.226 136 Y CB -0.562 37.544 38.460 -0.590 0.000 1.144 136 Y HN 0.129 nan 8.280 nan 0.000 0.528 137 N N 0.164 118.841 118.700 -0.038 0.000 2.708 137 N HA -0.206 4.534 4.740 0.001 0.000 0.249 137 N C 0.145 175.693 175.510 0.063 0.000 1.097 137 N CA 1.087 54.142 53.050 0.009 0.000 0.710 137 N CB -0.829 37.657 38.487 -0.003 0.000 1.032 137 N HN 0.462 nan 8.380 nan 0.000 0.551 138 T N -2.891 111.706 114.554 0.071 0.000 2.932 138 T HA 0.013 4.364 4.350 0.001 0.000 0.312 138 T C 0.785 175.539 174.700 0.091 0.000 1.071 138 T CA 0.231 62.399 62.100 0.114 0.000 1.128 138 T CB 0.803 69.759 68.868 0.147 0.000 0.984 138 T HN 0.112 nan 8.240 nan 0.000 0.549 139 D N 1.798 122.260 120.400 0.103 0.000 2.431 139 D HA 0.254 4.894 4.640 0.001 0.000 0.227 139 D C 0.465 176.805 176.300 0.067 0.000 1.030 139 D CA 0.262 54.312 54.000 0.083 0.000 0.897 139 D CB 0.778 41.636 40.800 0.097 0.000 1.058 139 D HN 0.496 nan 8.370 nan 0.000 0.500 140 I N 1.334 121.944 120.570 0.067 0.000 2.647 140 I HA 0.205 4.375 4.170 0.001 0.000 0.295 140 I C -1.572 174.589 176.117 0.073 0.000 1.078 140 I CA -0.736 60.589 61.300 0.041 0.000 1.048 140 I CB 2.835 40.821 38.000 -0.024 0.000 1.239 140 I HN -0.384 nan 8.210 nan 0.000 0.421 141 V N 8.004 127.964 119.914 0.075 0.000 2.409 141 V HA 0.343 4.464 4.120 0.001 0.000 0.290 141 V C -2.305 173.850 176.094 0.102 0.000 1.017 141 V CA -1.410 60.959 62.300 0.114 0.000 0.841 141 V CB 1.550 33.446 31.823 0.121 0.000 1.003 141 V HN 0.548 nan 8.190 nan 0.000 0.426 142 P HA 0.193 nan 4.420 nan 0.000 0.263 142 P C -0.522 176.865 177.300 0.144 0.000 1.601 142 P CA 0.252 63.445 63.100 0.154 0.000 1.161 142 P CB 0.648 32.551 31.700 0.338 0.000 1.730 143 V N 0.724 120.697 119.914 0.099 0.000 3.040 143 V HA 0.916 5.036 4.120 0.001 0.000 0.312 143 V C 0.443 176.576 176.094 0.065 0.000 1.115 143 V CA -0.954 61.400 62.300 0.088 0.000 0.998 143 V CB 1.632 33.510 31.823 0.091 0.000 1.042 143 V HN 0.388 nan 8.190 nan 0.000 0.433 144 G N 0.106 108.942 108.800 0.060 0.000 2.508 144 G HA2 0.387 4.347 3.960 0.001 0.000 0.278 144 G HA3 0.387 4.347 3.960 0.001 0.000 0.278 144 G C 0.341 175.262 174.900 0.035 0.000 1.389 144 G CA -0.151 44.975 45.100 0.043 0.000 1.050 144 G HN 0.813 nan 8.290 nan 0.000 0.522 145 E N 0.344 120.559 120.200 0.024 0.000 2.274 145 E HA -0.108 4.243 4.350 0.001 0.000 0.194 145 E C 2.004 178.607 176.600 0.005 0.000 0.996 145 E CA 0.954 57.361 56.400 0.013 0.000 0.840 145 E CB 0.016 29.721 29.700 0.008 0.000 0.772 145 E HN 0.628 nan 8.360 nan 0.000 0.491 146 D N 0.400 120.809 120.400 0.014 0.000 2.310 146 D HA -0.164 4.477 4.640 0.001 0.000 0.212 146 D C 1.228 177.531 176.300 0.005 0.000 0.965 146 D CA 0.669 54.675 54.000 0.009 0.000 0.879 146 D CB -0.053 40.763 40.800 0.028 0.000 0.921 146 D HN 0.127 nan 8.370 nan 0.000 0.510 147 Q N 0.120 119.943 119.800 0.038 0.000 2.247 147 Q HA 0.099 4.440 4.340 0.001 0.000 0.211 147 Q C 1.784 177.808 176.000 0.039 0.000 0.861 147 Q CA -0.130 55.725 55.803 0.087 0.000 0.949 147 Q CB 0.808 29.633 28.738 0.146 0.000 1.115 147 Q HN 0.420 nan 8.270 nan 0.000 0.507 148 K N 1.570 121.967 120.400 -0.004 0.000 2.020 148 K HA -0.248 4.073 4.320 0.001 0.000 0.212 148 K C 1.865 178.449 176.600 -0.028 0.000 1.050 148 K CA 1.678 57.961 56.287 -0.008 0.000 0.929 148 K CB 0.155 32.647 32.500 -0.015 0.000 0.714 148 K HN 0.131 nan 8.250 nan 0.000 0.443 149 Q N -0.614 119.130 119.800 -0.094 0.000 2.135 149 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 149 Q C 2.108 178.065 176.000 -0.072 0.000 0.981 149 Q CA 1.569 57.302 55.803 -0.116 0.000 0.856 149 Q CB -0.007 28.615 28.738 -0.194 0.000 0.902 149 Q HN 0.492 nan 8.270 nan 0.000 0.425 150 H N -0.026 119.039 119.070 -0.009 0.000 2.321 150 H HA -0.128 4.429 4.556 0.001 0.000 0.300 150 H C 2.077 177.391 175.328 -0.024 0.000 1.087 150 H CA 1.331 57.367 56.048 -0.020 0.000 1.319 150 H CB -0.133 29.636 29.762 0.010 0.000 1.379 150 H HN 0.275 nan 8.280 nan 0.000 0.501 151 I N 1.303 121.943 120.570 0.116 0.000 2.286 151 I HA -0.195 3.976 4.170 0.001 0.000 0.248 151 I C 2.150 178.279 176.117 0.020 0.000 1.115 151 I CA 1.047 62.380 61.300 0.055 0.000 1.392 151 I CB -0.920 37.109 38.000 0.050 0.000 1.065 151 I HN 0.316 nan 8.210 nan 0.000 0.418 152 E N 0.417 120.625 120.200 0.013 0.000 2.110 152 E HA -0.234 4.116 4.350 0.001 0.000 0.193 152 E C 2.227 178.819 176.600 -0.013 0.000 0.988 152 E CA 0.954 57.353 56.400 -0.003 0.000 0.804 152 E CB -0.257 29.438 29.700 -0.008 0.000 0.745 152 E HN 0.296 nan 8.360 nan 0.000 0.458 153 L N 1.176 122.394 121.223 -0.009 0.000 2.056 153 L HA -0.135 4.206 4.340 0.001 0.000 0.207 153 L C 2.616 179.448 176.870 -0.063 0.000 1.078 153 L CA 2.200 57.023 54.840 -0.029 0.000 0.749 153 L CB -0.806 41.245 42.059 -0.013 0.000 0.901 153 L HN 0.095 nan 8.230 nan 0.000 0.433 154 T N -1.633 112.886 114.554 -0.059 0.000 2.867 154 T HA -0.182 4.168 4.350 0.001 0.000 0.268 154 T C 2.069 176.701 174.700 -0.114 0.000 1.057 154 T CA 1.351 63.385 62.100 -0.110 0.000 1.136 154 T CB -0.190 68.618 68.868 -0.101 0.000 0.874 154 T HN 0.424 nan 8.240 nan 0.000 0.466 155 R N 0.531 120.992 120.500 -0.063 0.000 2.075 155 R HA -0.015 4.325 4.340 0.001 0.000 0.232 155 R C 2.309 178.580 176.300 -0.049 0.000 1.126 155 R CA 1.672 57.744 56.100 -0.046 0.000 0.963 155 R CB -0.211 30.078 30.300 -0.018 0.000 0.858 155 R HN 0.447 nan 8.270 nan 0.000 0.435 156 D N 0.743 121.112 120.400 -0.052 0.000 2.117 156 D HA -0.124 4.517 4.640 0.001 0.000 0.198 156 D C 1.976 178.231 176.300 -0.075 0.000 0.982 156 D CA 1.028 54.999 54.000 -0.049 0.000 0.828 156 D CB -0.089 40.685 40.800 -0.044 0.000 0.967 156 D HN 0.173 nan 8.370 nan 0.000 0.464 157 L N 0.669 121.820 121.223 -0.121 0.000 2.093 157 L HA -0.114 4.227 4.340 0.001 0.000 0.208 157 L C 2.530 179.300 176.870 -0.168 0.000 1.085 157 L CA 0.936 55.678 54.840 -0.163 0.000 0.755 157 L CB -0.345 41.578 42.059 -0.227 0.000 0.904 157 L HN -0.029 nan 8.230 nan 0.000 0.435 158 A N -0.090 122.606 122.820 -0.208 0.000 1.877 158 A HA -0.262 4.058 4.320 0.001 0.000 0.216 158 A C 2.161 179.777 177.584 0.053 0.000 1.186 158 A CA 1.911 53.846 52.037 -0.171 0.000 0.620 158 A CB -0.479 18.450 19.000 -0.118 0.000 0.822 158 A HN 0.361 nan 8.150 nan 0.000 0.443 159 E N -0.575 119.642 120.200 0.028 0.000 2.058 159 E HA -0.202 4.148 4.350 0.001 0.000 0.194 159 E C 2.252 178.893 176.600 0.068 0.000 0.997 159 E CA 1.518 57.951 56.400 0.055 0.000 0.801 159 E CB -0.155 29.559 29.700 0.023 0.000 0.746 159 E HN 0.555 nan 8.360 nan 0.000 0.450 160 R N -0.779 119.742 120.500 0.035 0.000 2.083 160 R HA -0.185 4.156 4.340 0.001 0.000 0.237 160 R C 2.253 178.599 176.300 0.077 0.000 1.137 160 R CA 1.709 57.820 56.100 0.018 0.000 0.951 160 R CB -0.465 29.810 30.300 -0.041 0.000 0.851 160 R HN 0.269 nan 8.270 nan 0.000 0.434 161 F N 1.515 121.480 119.950 0.025 0.000 2.113 161 F HA -0.213 4.315 4.527 0.001 0.000 0.297 161 F C 1.989 177.926 175.800 0.227 0.000 1.103 161 F CA 1.625 59.733 58.000 0.180 0.000 1.248 161 F CB -0.227 38.884 39.000 0.186 0.000 0.999 161 F HN 0.097 nan 8.300 nan 0.000 0.475 162 N N 1.005 119.994 118.700 0.481 0.000 2.018 162 N HA -0.208 4.532 4.740 0.001 0.000 0.196 162 N C 1.747 177.335 175.510 0.131 0.000 1.043 162 N CA 1.785 55.029 53.050 0.324 0.000 0.856 162 N CB -0.558 38.074 38.487 0.241 0.000 1.042 162 N HN 0.324 nan 8.380 nan 0.000 0.423 163 K N 0.540 120.980 120.400 0.067 0.000 2.113 163 K HA -0.112 4.208 4.320 0.001 0.000 0.208 163 K C 2.128 178.677 176.600 -0.085 0.000 1.047 163 K CA 0.781 57.065 56.287 -0.005 0.000 0.928 163 K CB -0.004 32.488 32.500 -0.012 0.000 0.716 163 K HN 0.167 nan 8.250 nan 0.000 0.446 164 R N -0.019 120.382 120.500 -0.166 0.000 2.055 164 R HA -0.012 4.328 4.340 0.001 0.000 0.226 164 R C 0.479 176.462 176.300 -0.529 0.000 1.135 164 R CA 1.171 57.021 56.100 -0.416 0.000 0.959 164 R CB 0.165 30.089 30.300 -0.626 0.000 0.854 164 R HN 0.066 nan 8.270 nan 0.000 0.431 170 T N 3.866 118.512 114.554 0.152 0.000 2.845 170 T HA 0.512 4.863 4.350 0.001 0.000 0.288 170 T C -0.027 174.720 174.700 0.080 0.000 0.980 170 T CA -0.496 61.659 62.100 0.091 0.000 1.071 170 T CB 0.740 69.645 68.868 0.061 0.000 0.941 170 T HN 0.227 nan 8.240 nan 0.000 0.487 171 I N 6.285 126.891 120.570 0.060 0.000 2.505 171 I HA 0.190 4.360 4.170 0.001 0.000 0.287 171 I C -1.702 174.434 176.117 0.031 0.000 1.104 171 I CA -2.429 58.893 61.300 0.037 0.000 1.387 171 I CB -0.245 37.776 38.000 0.034 0.000 1.404 171 I HN 0.375 nan 8.210 nan 0.000 0.528 172 P HA 0.507 nan 4.420 nan 0.000 0.283 172 P C -0.704 176.611 177.300 0.026 0.000 1.271 172 P CA -0.529 62.586 63.100 0.025 0.000 0.841 172 P CB 1.984 33.690 31.700 0.011 0.000 1.122 173 E N -0.601 119.619 120.200 0.033 0.000 2.445 173 E HA 0.700 5.050 4.350 0.001 0.000 0.273 173 E C -1.207 175.414 176.600 0.034 0.000 0.961 173 E CA -1.171 55.247 56.400 0.030 0.000 0.807 173 E CB 2.164 31.880 29.700 0.027 0.000 1.362 173 E HN 0.419 nan 8.360 nan 0.000 0.453 174 A N 1.863 124.702 122.820 0.030 0.000 2.646 174 A HA 0.523 4.843 4.320 0.001 0.000 0.312 174 A C -0.861 176.738 177.584 0.025 0.000 1.245 174 A CA -0.475 51.583 52.037 0.036 0.000 0.755 174 A CB 0.275 19.299 19.000 0.041 0.000 1.132 174 A HN 0.439 nan 8.150 nan 0.000 0.458 175 R N 2.103 122.613 120.500 0.016 0.000 2.510 175 R HA 0.380 4.721 4.340 0.001 0.000 0.294 175 R C -1.191 175.098 176.300 -0.019 0.000 1.056 175 R CA -0.586 55.514 56.100 -0.001 0.000 0.918 175 R CB 2.047 32.340 30.300 -0.011 0.000 1.187 175 R HN 0.661 nan 8.270 nan 0.000 0.437 176 I N 4.983 125.546 120.570 -0.012 0.000 2.581 176 I HA 0.074 4.245 4.170 0.001 0.000 0.285 176 I C -1.914 174.139 176.117 -0.107 0.000 1.129 176 I CA -1.565 59.710 61.300 -0.041 0.000 1.397 176 I CB 0.660 38.655 38.000 -0.008 0.000 1.399 176 I HN 0.181 nan 8.210 nan 0.000 0.537 177 P HA 0.033 nan 4.420 nan 0.000 0.271 177 P C -0.408 176.798 177.300 -0.156 0.000 1.220 177 P CA -0.226 62.752 63.100 -0.203 0.000 0.768 177 P CB 0.411 31.911 31.700 -0.334 0.000 0.848 178 K N 0.112 120.461 120.400 -0.085 0.000 3.012 178 K HA -0.125 4.195 4.320 0.001 0.000 0.259 178 K C -0.263 176.296 176.600 -0.067 0.000 0.989 178 K CA 0.420 56.672 56.287 -0.058 0.000 0.728 178 K CB -2.455 30.015 32.500 -0.050 0.000 1.260 178 K HN 0.337 nan 8.250 nan 0.000 0.480 179 V N -0.534 119.342 119.914 -0.063 0.000 2.843 179 V HA 0.063 4.184 4.120 0.001 0.000 0.305 179 V C 1.848 177.915 176.094 -0.045 0.000 1.120 179 V CA 0.711 62.975 62.300 -0.059 0.000 1.254 179 V CB 0.496 32.299 31.823 -0.034 0.000 0.901 179 V HN 0.434 nan 8.190 nan 0.000 0.503 180 G N 1.921 110.692 108.800 -0.048 0.000 2.543 180 G HA2 0.628 4.589 3.960 0.001 0.000 0.290 180 G HA3 0.628 4.589 3.960 0.001 0.000 0.290 180 G C -0.046 174.850 174.900 -0.008 0.000 1.310 180 G CA -0.344 44.739 45.100 -0.029 0.000 1.025 180 G HN 1.296 nan 8.290 nan 0.000 0.502 181 A N -0.625 122.198 122.820 0.006 0.000 2.286 181 A HA 0.632 4.953 4.320 0.001 0.000 0.286 181 A C 0.625 178.223 177.584 0.024 0.000 1.097 181 A CA -0.567 51.481 52.037 0.018 0.000 0.821 181 A CB 0.480 19.496 19.000 0.027 0.000 1.076 181 A HN 0.634 nan 8.150 nan 0.000 0.490 182 R N 0.919 121.435 120.500 0.027 0.000 2.404 182 R HA 0.215 4.555 4.340 0.001 0.000 0.315 182 R C -0.949 175.375 176.300 0.040 0.000 1.032 182 R CA -0.076 56.043 56.100 0.031 0.000 0.992 182 R CB -0.131 30.186 30.300 0.028 0.000 0.959 182 R HN 0.477 nan 8.270 nan 0.000 0.428 183 I N 6.227 126.825 120.570 0.046 0.000 2.301 183 I HA 0.124 4.295 4.170 0.001 0.000 0.292 183 I C 0.437 176.588 176.117 0.057 0.000 1.046 183 I CA -0.338 60.996 61.300 0.056 0.000 1.282 183 I CB 0.792 38.831 38.000 0.064 0.000 1.409 183 I HN 0.633 nan 8.210 nan 0.000 0.484 184 M N 2.773 122.407 119.600 0.056 0.000 2.055 184 M HA 0.196 4.677 4.480 0.001 0.000 0.279 184 M C 0.883 177.220 176.300 0.061 0.000 1.236 184 M CA -0.100 55.232 55.300 0.053 0.000 1.074 184 M CB 0.352 32.980 32.600 0.046 0.000 1.394 184 M HN 0.517 nan 8.290 nan 0.000 0.492 185 S N -0.488 115.248 115.700 0.059 0.000 2.614 185 S HA 0.370 4.841 4.470 0.001 0.000 0.265 185 S C 1.121 175.755 174.600 0.056 0.000 1.303 185 S CA -0.553 57.688 58.200 0.069 0.000 1.000 185 S CB 0.521 63.761 63.200 0.067 0.000 0.935 185 S HN 0.565 nan 8.310 nan 0.000 0.551 186 L N 2.700 123.953 121.223 0.051 0.000 2.298 186 L HA 0.091 4.431 4.340 0.001 0.000 0.209 186 L C 2.000 178.886 176.870 0.026 0.000 1.084 186 L CA 0.388 55.248 54.840 0.033 0.000 0.816 186 L CB -0.257 41.809 42.059 0.012 0.000 0.967 186 L HN 0.506 nan 8.230 nan 0.000 0.460 187 V N -1.620 118.310 119.914 0.027 0.000 2.649 187 V HA -0.065 4.056 4.120 0.001 0.000 0.248 187 V C 0.296 176.407 176.094 0.027 0.000 1.054 187 V CA 1.138 63.452 62.300 0.024 0.000 1.073 187 V CB -0.115 31.722 31.823 0.023 0.000 0.699 187 V HN 0.244 nan 8.190 nan 0.000 0.463 188 D N -1.130 119.291 120.400 0.035 0.000 2.408 188 D HA 0.289 4.929 4.640 0.001 0.000 0.261 188 D C -1.938 174.382 176.300 0.034 0.000 1.190 188 D CA -1.873 52.147 54.000 0.032 0.000 0.910 188 D CB 1.993 42.813 40.800 0.034 0.000 1.097 188 D HN 0.035 nan 8.370 nan 0.000 0.522 189 P HA -0.146 nan 4.420 nan 0.000 0.218 189 P C 1.084 178.402 177.300 0.029 0.000 1.154 189 P CA 1.437 64.556 63.100 0.031 0.000 0.872 189 P CB 0.398 32.112 31.700 0.024 0.000 0.790 190 T N -2.122 112.447 114.554 0.025 0.000 3.067 190 T HA 0.033 4.384 4.350 0.001 0.000 0.257 190 T C 0.762 175.477 174.700 0.025 0.000 1.105 190 T CA 0.341 62.454 62.100 0.023 0.000 1.104 190 T CB -0.114 68.765 68.868 0.018 0.000 0.925 190 T HN 0.072 nan 8.240 nan 0.000 0.498 191 K N 2.652 123.069 120.400 0.029 0.000 2.258 191 K HA 0.236 4.556 4.320 0.001 0.000 0.284 191 K C 0.349 176.972 176.600 0.038 0.000 1.051 191 K CA -0.480 55.826 56.287 0.032 0.000 0.923 191 K CB 0.787 33.309 32.500 0.036 0.000 1.046 191 K HN 0.095 nan 8.250 nan 0.000 0.474 192 K N 3.845 124.267 120.400 0.035 0.000 2.187 192 K HA 0.027 4.347 4.320 0.001 0.000 0.247 192 K C -0.281 176.348 176.600 0.048 0.000 1.019 192 K CA -0.180 56.131 56.287 0.040 0.000 0.893 192 K CB 0.662 33.181 32.500 0.033 0.000 1.025 192 K HN 0.605 nan 8.250 nan 0.000 0.500 193 M N 2.861 122.494 119.600 0.056 0.000 2.105 193 M HA 0.077 4.557 4.480 0.001 0.000 0.350 193 M C -0.896 175.427 176.300 0.039 0.000 1.308 193 M CA 0.092 55.437 55.300 0.075 0.000 1.108 193 M CB 0.837 33.494 32.600 0.095 0.000 1.622 193 M HN 0.644 nan 8.290 nan 0.000 0.468 194 S N 4.032 119.736 115.700 0.007 0.000 2.542 194 S HA 0.400 4.871 4.470 0.001 0.000 0.293 194 S C 0.406 174.839 174.600 -0.277 0.000 1.089 194 S CA -0.902 57.250 58.200 -0.080 0.000 0.961 194 S CB 1.601 64.769 63.200 -0.054 0.000 1.062 194 S HN 0.895 nan 8.310 nan 0.000 0.483 195 K N 1.691 121.888 120.400 -0.339 0.000 2.486 195 K HA 0.087 4.408 4.320 0.001 0.000 0.194 195 K C 0.483 176.788 176.600 -0.493 0.000 1.033 195 K CA 0.984 56.903 56.287 -0.613 0.000 1.004 195 K CB -0.219 32.079 32.500 -0.337 0.000 0.798 195 K HN 0.491 nan 8.250 nan 0.000 0.495 196 S N 0.722 116.258 115.700 -0.273 0.000 2.535 196 S HA -0.003 4.468 4.470 0.001 0.000 0.214 196 S C 0.245 174.791 174.600 -0.089 0.000 0.980 196 S CA -0.474 57.638 58.200 -0.147 0.000 0.907 196 S CB -0.028 63.123 63.200 -0.081 0.000 0.790 196 S HN 0.321 nan 8.310 nan 0.000 0.510 197 D N 3.559 123.900 120.400 -0.097 0.000 2.525 197 D HA 0.002 4.642 4.640 0.001 0.000 0.235 197 D C -1.300 175.061 176.300 0.102 0.000 1.137 197 D CA -0.856 53.166 54.000 0.037 0.000 0.868 197 D CB 1.164 42.046 40.800 0.136 0.000 1.180 197 D HN 0.081 nan 8.370 nan 0.000 0.465 198 P HA -0.084 nan 4.420 nan 0.000 0.223 198 P C 0.162 177.524 177.300 0.103 0.000 1.151 198 P CA 0.562 63.709 63.100 0.079 0.000 0.787 198 P CB 0.240 31.969 31.700 0.049 0.000 0.788 199 N N 0.408 119.182 118.700 0.123 0.000 2.546 199 N HA 0.171 4.911 4.740 0.001 0.000 0.238 199 N C -1.861 173.711 175.510 0.102 0.000 0.984 199 N CA -2.058 51.046 53.050 0.090 0.000 0.935 199 N CB 1.469 39.989 38.487 0.055 0.000 1.122 199 N HN -0.195 nan 8.380 nan 0.000 0.510 200 P HA -0.166 nan 4.420 nan 0.000 0.217 200 P C 0.443 177.410 177.300 -0.555 0.000 1.148 200 P CA 1.342 64.241 63.100 -0.336 0.000 0.828 200 P CB 0.222 31.813 31.700 -0.183 0.000 0.783 201 K N -0.806 119.454 120.400 -0.233 0.000 2.585 201 K HA 0.016 4.336 4.320 0.001 0.000 0.194 201 K C 1.775 178.296 176.600 -0.132 0.000 1.037 201 K CA 0.832 57.014 56.287 -0.176 0.000 0.964 201 K CB -0.309 32.140 32.500 -0.084 0.000 0.787 201 K HN 0.120 nan 8.250 nan 0.000 0.488 202 A N 0.797 123.557 122.820 -0.100 0.000 2.030 202 A HA -0.013 4.308 4.320 0.001 0.000 0.215 202 A C 0.513 178.150 177.584 0.088 0.000 1.164 202 A CA 0.412 52.473 52.037 0.040 0.000 0.697 202 A CB -0.083 19.003 19.000 0.143 0.000 0.827 202 A HN 0.363 nan 8.150 nan 0.000 0.457 203 Y N -2.714 117.590 120.300 0.007 0.000 2.477 203 Y HA 0.709 5.260 4.550 0.001 0.000 0.347 203 Y C -0.681 175.217 175.900 -0.003 0.000 0.981 203 Y CA -1.810 56.293 58.100 0.005 0.000 1.033 203 Y CB 0.971 39.435 38.460 0.006 0.000 1.245 203 Y HN -0.103 nan 8.280 nan 0.000 0.455 204 I N 4.447 125.076 120.570 0.099 0.000 2.257 204 I HA 0.102 4.272 4.170 0.001 0.000 0.290 204 I C 0.423 176.591 176.117 0.085 0.000 1.137 204 I CA -0.005 61.308 61.300 0.022 0.000 1.255 204 I CB 0.260 38.261 38.000 0.001 0.000 1.485 204 I HN 0.872 nan 8.210 nan 0.000 0.534 205 T N 4.222 118.862 114.554 0.143 0.000 2.788 205 T HA -0.044 4.307 4.350 0.001 0.000 0.333 205 T C 0.929 175.625 174.700 -0.007 0.000 1.090 205 T CA 0.406 62.576 62.100 0.117 0.000 1.094 205 T CB 0.932 69.891 68.868 0.151 0.000 0.999 205 T HN 0.411 nan 8.240 nan 0.000 0.549 206 L N 1.798 122.985 121.223 -0.060 0.000 2.701 206 L HA 0.409 4.750 4.340 0.001 0.000 0.238 206 L C 0.940 177.705 176.870 -0.175 0.000 1.106 206 L CA 1.054 55.815 54.840 -0.132 0.000 0.898 206 L CB 0.051 42.011 42.059 -0.164 0.000 1.188 206 L HN 0.580 nan 8.230 nan 0.000 0.508 207 L N -1.339 119.775 121.223 -0.181 0.000 2.872 207 L HA 0.369 4.709 4.340 0.001 0.000 0.245 207 L C -0.256 176.567 176.870 -0.079 0.000 1.211 207 L CA -0.489 54.242 54.840 -0.181 0.000 1.013 207 L CB -0.376 41.481 42.059 -0.336 0.000 1.326 207 L HN -0.078 nan 8.230 nan 0.000 0.525 208 D N 2.181 122.545 120.400 -0.061 0.000 2.382 208 D HA 0.131 4.772 4.640 0.001 0.000 0.240 208 D C -0.087 176.192 176.300 -0.034 0.000 1.146 208 D CA 0.243 54.219 54.000 -0.040 0.000 0.897 208 D CB 1.196 41.967 40.800 -0.048 0.000 1.197 208 D HN 0.268 nan 8.370 nan 0.000 0.432 209 D N -1.125 119.261 120.400 -0.023 0.000 2.332 209 D HA 0.412 5.053 4.640 0.001 0.000 0.252 209 D C 0.715 176.998 176.300 -0.029 0.000 1.050 209 D CA -0.844 53.145 54.000 -0.017 0.000 0.970 209 D CB 0.755 41.551 40.800 -0.006 0.000 1.141 209 D HN 0.183 nan 8.370 nan 0.000 0.485 210 A N 0.683 123.487 122.820 -0.027 0.000 1.986 210 A HA -0.280 4.041 4.320 0.001 0.000 0.220 210 A C 1.953 179.518 177.584 -0.032 0.000 1.171 210 A CA 1.962 53.980 52.037 -0.033 0.000 0.640 210 A CB -0.843 18.140 19.000 -0.029 0.000 0.811 210 A HN 0.660 nan 8.150 nan 0.000 0.451 211 K N -1.009 119.376 120.400 -0.026 0.000 1.978 211 K HA -0.139 4.182 4.320 0.001 0.000 0.214 211 K C 2.186 178.767 176.600 -0.031 0.000 1.049 211 K CA 2.069 58.341 56.287 -0.025 0.000 0.939 211 K CB -0.449 32.039 32.500 -0.019 0.000 0.721 211 K HN 0.477 nan 8.250 nan 0.000 0.441 212 T N 1.731 116.264 114.554 -0.036 0.000 2.635 212 T HA -0.204 4.147 4.350 0.001 0.000 0.267 212 T C 1.887 176.554 174.700 -0.054 0.000 1.040 212 T CA 1.916 63.986 62.100 -0.049 0.000 1.156 212 T CB -0.388 68.446 68.868 -0.057 0.000 0.863 212 T HN 0.183 nan 8.240 nan 0.000 0.430 213 I N 0.930 121.468 120.570 -0.053 0.000 2.113 213 I HA -0.267 3.904 4.170 0.001 0.000 0.242 213 I C 2.768 178.857 176.117 -0.048 0.000 1.064 213 I CA 1.695 62.962 61.300 -0.055 0.000 1.320 213 I CB -0.455 37.509 38.000 -0.059 0.000 1.028 213 I HN 0.337 nan 8.210 nan 0.000 0.406 214 E N 0.615 120.790 120.200 -0.041 0.000 2.038 214 E HA -0.309 4.041 4.350 0.001 0.000 0.195 214 E C 2.166 178.751 176.600 -0.025 0.000 1.000 214 E CA 1.665 58.046 56.400 -0.032 0.000 0.803 214 E CB -0.105 29.578 29.700 -0.027 0.000 0.750 214 E HN 0.351 nan 8.360 nan 0.000 0.448 215 K N 1.406 121.789 120.400 -0.028 0.000 1.987 215 K HA -0.243 4.077 4.320 0.001 0.000 0.216 215 K C 1.982 178.566 176.600 -0.028 0.000 1.051 215 K CA 1.933 58.204 56.287 -0.026 0.000 0.942 215 K CB -0.031 32.451 32.500 -0.031 0.000 0.722 215 K HN -0.117 nan 8.250 nan 0.000 0.444 216 K N 0.165 120.540 120.400 -0.042 0.000 2.218 216 K HA -0.105 4.216 4.320 0.001 0.000 0.205 216 K C 1.994 178.581 176.600 -0.022 0.000 1.046 216 K CA 1.392 57.651 56.287 -0.046 0.000 0.933 216 K CB -0.027 32.428 32.500 -0.074 0.000 0.728 216 K HN 0.307 nan 8.250 nan 0.000 0.454 217 I N 1.106 121.667 120.570 -0.015 0.000 2.480 217 I HA -0.199 3.971 4.170 0.001 0.000 0.251 217 I C 2.347 178.479 176.117 0.024 0.000 1.124 217 I CA 0.881 62.185 61.300 0.006 0.000 1.444 217 I CB -0.441 37.556 38.000 -0.006 0.000 1.098 217 I HN 0.230 nan 8.210 nan 0.000 0.428 218 K N 1.646 122.054 120.400 0.013 0.000 2.002 218 K HA -0.081 4.240 4.320 0.001 0.000 0.209 218 K C 1.197 177.808 176.600 0.019 0.000 1.048 218 K CA 1.196 57.495 56.287 0.020 0.000 0.930 218 K CB -0.273 32.233 32.500 0.010 0.000 0.714 218 K HN 0.192 nan 8.250 nan 0.000 0.438 225 E N 0.920 121.105 120.200 -0.026 0.000 2.357 225 E HA 0.336 4.686 4.350 0.001 0.000 0.202 225 E C 0.929 177.511 176.600 -0.031 0.000 0.855 225 E CA 0.753 57.136 56.400 -0.028 0.000 1.048 225 E CB 0.731 30.410 29.700 -0.035 0.000 1.037 225 E HN 0.653 nan 8.360 nan 0.000 0.499 226 G N 2.041 110.816 108.800 -0.040 0.000 2.270 226 G HA2 -0.183 3.777 3.960 0.001 0.000 0.224 226 G HA3 -0.183 3.777 3.960 0.001 0.000 0.224 226 G C -0.045 174.824 174.900 -0.053 0.000 1.079 226 G CA 0.740 45.816 45.100 -0.040 0.000 0.807 226 G HN 0.415 nan 8.290 nan 0.000 0.492 237 G N 0.733 109.542 108.800 0.015 0.000 2.396 237 G HA2 0.031 3.991 3.960 0.001 0.000 0.214 237 G HA3 0.031 3.991 3.960 0.001 0.000 0.214 237 G C 1.298 176.220 174.900 0.037 0.000 1.166 237 G CA 0.778 45.896 45.100 0.030 0.000 0.793 237 G HN 0.240 nan 8.290 nan 0.000 0.533 238 I N 2.617 123.189 120.570 0.004 0.000 3.176 238 I HA -0.050 4.121 4.170 0.001 0.000 0.275 238 I C 2.686 178.781 176.117 -0.036 0.000 1.298 238 I CA 1.270 62.550 61.300 -0.035 0.000 1.445 238 I CB -0.748 37.180 38.000 -0.119 0.000 1.075 238 I HN 0.338 nan 8.210 nan 0.000 0.482 239 S N 0.762 116.463 115.700 0.003 0.000 2.398 239 S HA -0.084 4.386 4.470 0.001 0.000 0.220 239 S C 1.863 176.504 174.600 0.068 0.000 1.046 239 S CA 0.642 58.854 58.200 0.019 0.000 0.953 239 S CB -0.568 62.638 63.200 0.009 0.000 0.856 239 S HN 0.280 nan 8.310 nan 0.000 0.506 240 N N 1.751 120.492 118.700 0.068 0.000 2.111 240 N HA -0.130 4.611 4.740 0.001 0.000 0.197 240 N C 1.436 177.026 175.510 0.132 0.000 1.011 240 N CA 1.788 54.890 53.050 0.086 0.000 0.880 240 N CB -0.693 37.839 38.487 0.074 0.000 1.031 240 N HN 0.337 nan 8.380 nan 0.000 0.444 241 L N 0.185 121.518 121.223 0.183 0.000 2.156 241 L HA 0.061 4.402 4.340 0.001 0.000 0.208 241 L C 2.141 179.262 176.870 0.418 0.000 1.095 241 L CA 0.872 55.894 54.840 0.303 0.000 0.770 241 L CB -1.026 41.295 42.059 0.438 0.000 0.914 241 L HN 0.289 nan 8.230 nan 0.000 0.439 242 L N -0.787 120.644 121.223 0.347 0.000 2.156 242 L HA -0.151 4.189 4.340 0.001 0.000 0.208 242 L C 2.267 179.270 176.870 0.222 0.000 1.095 242 L CA 0.542 55.577 54.840 0.326 0.000 0.770 242 L CB -0.283 41.865 42.059 0.148 0.000 0.914 242 L HN 0.325 nan 8.230 nan 0.000 0.439 243 N N 0.242 119.039 118.700 0.162 0.000 2.106 243 N HA -0.110 4.631 4.740 0.001 0.000 0.188 243 N C 1.873 177.463 175.510 0.133 0.000 1.029 243 N CA 1.289 54.413 53.050 0.123 0.000 0.848 243 N CB -0.070 38.470 38.487 0.088 0.000 1.007 243 N HN 0.258 nan 8.380 nan 0.000 0.423 244 I N -0.221 120.434 120.570 0.142 0.000 2.142 244 I HA -0.317 3.853 4.170 0.001 0.000 0.240 244 I C 2.068 178.251 176.117 0.111 0.000 1.078 244 I CA 1.141 62.505 61.300 0.107 0.000 1.343 244 I CB -0.408 37.643 38.000 0.085 0.000 1.046 244 I HN 0.095 nan 8.210 nan 0.000 0.405 245 Y N 1.381 121.698 120.300 0.029 0.000 2.070 245 Y HA -0.331 4.219 4.550 0.001 0.000 0.280 245 Y C 3.117 179.024 175.900 0.012 0.000 1.148 245 Y CA 1.753 59.840 58.100 -0.022 0.000 1.125 245 Y CB -0.725 37.692 38.460 -0.072 0.000 0.975 245 Y HN 0.147 nan 8.280 nan 0.000 0.492 246 S N -0.948 114.931 115.700 0.299 0.000 2.369 246 S HA -0.274 4.197 4.470 0.001 0.000 0.225 246 S C 2.163 176.842 174.600 0.131 0.000 1.043 246 S CA 3.042 61.352 58.200 0.184 0.000 1.074 246 S CB -1.069 62.206 63.200 0.125 0.000 0.962 246 S HN 0.723 nan 8.310 nan 0.000 0.433 247 T N 0.107 114.723 114.554 0.103 0.000 2.867 247 T HA 0.178 4.529 4.350 0.001 0.000 0.268 247 T C 1.275 176.015 174.700 0.066 0.000 1.057 247 T CA 0.478 62.620 62.100 0.069 0.000 1.136 247 T CB -0.404 68.497 68.868 0.055 0.000 0.874 247 T HN 0.301 nan 8.240 nan 0.000 0.466 267 V N -1.558 118.424 119.914 0.113 0.000 2.809 267 V HA 0.200 4.321 4.120 0.001 0.000 0.256 267 V C 1.978 178.173 176.094 0.169 0.000 1.080 267 V CA 1.844 64.212 62.300 0.113 0.000 1.102 267 V CB -0.547 31.334 31.823 0.097 0.000 0.705 267 V HN 0.146 nan 8.190 nan 0.000 0.475 268 F N 1.299 121.283 119.950 0.056 0.000 2.149 268 F HA 0.148 4.675 4.527 0.001 0.000 0.294 268 F C 2.397 178.269 175.800 0.120 0.000 1.095 268 F CA 2.007 60.063 58.000 0.094 0.000 1.276 268 F CB -0.104 38.931 39.000 0.057 0.000 1.023 268 F HN 0.040 nan 8.300 nan 0.000 0.480 269 K N -0.186 120.350 120.400 0.227 0.000 2.097 269 K HA -0.074 4.247 4.320 0.001 0.000 0.206 269 K C 2.078 178.697 176.600 0.032 0.000 1.049 269 K CA 1.247 57.606 56.287 0.119 0.000 0.933 269 K CB -0.378 32.188 32.500 0.109 0.000 0.717 269 K HN 0.287 nan 8.250 nan 0.000 0.442 270 A N 0.800 123.642 122.820 0.037 0.000 2.021 270 A HA -0.082 4.238 4.320 0.001 0.000 0.216 270 A C 1.334 178.908 177.584 -0.016 0.000 1.163 270 A CA 1.172 53.214 52.037 0.008 0.000 0.676 270 A CB -0.095 18.918 19.000 0.020 0.000 0.818 270 A HN 0.119 nan 8.150 nan 0.000 0.453 271 D N -0.464 119.932 120.400 -0.007 0.000 2.117 271 D HA -0.094 4.547 4.640 0.001 0.000 0.198 271 D C 1.658 177.873 176.300 -0.142 0.000 0.982 271 D CA 1.109 55.102 54.000 -0.013 0.000 0.828 271 D CB -0.063 40.786 40.800 0.082 0.000 0.967 271 D HN 0.385 nan 8.370 nan 0.000 0.464 272 L N -0.035 121.060 121.223 -0.214 0.000 2.463 272 L HA 0.325 4.666 4.340 0.001 0.000 0.219 272 L C 1.890 178.609 176.870 -0.252 0.000 1.088 272 L CA 0.551 55.136 54.840 -0.425 0.000 0.849 272 L CB -0.285 41.521 42.059 -0.421 0.000 1.012 272 L HN -0.100 nan 8.230 nan 0.000 0.468 273 A N -0.519 122.216 122.820 -0.141 0.000 1.986 273 A HA -0.276 4.045 4.320 0.001 0.000 0.220 273 A C 2.218 179.736 177.584 -0.111 0.000 1.171 273 A CA 2.060 54.037 52.037 -0.100 0.000 0.640 273 A CB -0.427 18.539 19.000 -0.057 0.000 0.811 273 A HN 0.551 nan 8.150 nan 0.000 0.451 274 Q N -0.731 118.993 119.800 -0.127 0.000 2.259 274 Q HA 0.002 4.343 4.340 0.001 0.000 0.201 274 Q C 1.955 177.872 176.000 -0.138 0.000 0.938 274 Q CA 1.475 57.214 55.803 -0.107 0.000 0.872 274 Q CB -0.368 28.323 28.738 -0.078 0.000 0.971 274 Q HN 0.581 nan 8.270 nan 0.000 0.494 275 V N -1.191 118.589 119.914 -0.223 0.000 2.759 275 V HA -0.058 4.062 4.120 0.001 0.000 0.256 275 V C 1.683 177.654 176.094 -0.204 0.000 1.080 275 V CA 1.610 63.757 62.300 -0.255 0.000 1.101 275 V CB -0.104 31.427 31.823 -0.487 0.000 0.698 275 V HN 0.217 nan 8.190 nan 0.000 0.477 276 V N 0.110 119.911 119.914 -0.189 0.000 2.599 276 V HA 0.084 4.205 4.120 0.001 0.000 0.245 276 V C 2.235 178.262 176.094 -0.111 0.000 1.046 276 V CA 1.805 64.019 62.300 -0.143 0.000 1.065 276 V CB -0.044 31.702 31.823 -0.129 0.000 0.703 276 V HN 0.532 nan 8.190 nan 0.000 0.464 277 I N -0.037 120.474 120.570 -0.097 0.000 2.916 277 I HA -0.117 4.054 4.170 0.001 0.000 0.267 277 I C 2.279 178.355 176.117 -0.068 0.000 1.263 277 I CA 0.768 62.024 61.300 -0.075 0.000 1.471 277 I CB -0.107 37.857 38.000 -0.060 0.000 1.089 277 I HN 0.287 nan 8.210 nan 0.000 0.468 278 E N 0.561 120.714 120.200 -0.078 0.000 2.122 278 E HA -0.073 4.277 4.350 0.001 0.000 0.190 278 E C 2.195 178.759 176.600 -0.060 0.000 0.977 278 E CA 1.151 57.514 56.400 -0.062 0.000 0.820 278 E CB -0.130 29.531 29.700 -0.066 0.000 0.770 278 E HN 0.255 nan 8.360 nan 0.000 0.462 279 T N 0.655 115.161 114.554 -0.080 0.000 2.857 279 T HA 0.030 4.381 4.350 0.001 0.000 0.266 279 T C 1.617 176.245 174.700 -0.119 0.000 1.048 279 T CA 0.611 62.661 62.100 -0.084 0.000 1.139 279 T CB 0.003 68.817 68.868 -0.089 0.000 0.874 279 T HN 0.096 nan 8.240 nan 0.000 0.455 280 L N 0.423 121.572 121.223 -0.124 0.000 2.558 280 L HA 0.225 4.565 4.340 0.001 0.000 0.225 280 L C 2.662 179.487 176.870 -0.074 0.000 1.128 280 L CA 0.339 55.096 54.840 -0.138 0.000 0.868 280 L CB -0.337 41.642 42.059 -0.133 0.000 1.006 280 L HN 0.137 nan 8.230 nan 0.000 0.454 281 R N 0.957 121.429 120.500 -0.047 0.000 2.080 281 R HA -0.040 4.301 4.340 0.001 0.000 0.222 281 R C -0.476 175.831 176.300 0.013 0.000 1.107 281 R CA 0.802 56.895 56.100 -0.013 0.000 0.980 281 R CB -0.713 29.578 30.300 -0.016 0.000 0.879 281 R HN 0.212 nan 8.270 nan 0.000 0.439 282 P HA -0.137 nan 4.420 nan 0.000 0.214 282 P C 1.581 178.913 177.300 0.053 0.000 1.162 282 P CA 1.257 64.375 63.100 0.030 0.000 0.879 282 P CB -0.141 31.572 31.700 0.021 0.000 0.786 283 I N -0.298 120.282 120.570 0.017 0.000 2.194 283 I HA -0.266 3.905 4.170 0.001 0.000 0.246 283 I C 2.851 179.019 176.117 0.084 0.000 1.093 283 I CA 1.629 62.944 61.300 0.025 0.000 1.355 283 I CB -0.519 37.427 38.000 -0.091 0.000 1.046 283 I HN 0.005 nan 8.210 nan 0.000 0.413 284 Q N 0.027 119.866 119.800 0.065 0.000 2.369 284 Q HA -0.191 4.150 4.340 0.001 0.000 0.206 284 Q C 1.894 178.081 176.000 0.311 0.000 0.963 284 Q CA 0.971 56.850 55.803 0.126 0.000 0.894 284 Q CB 0.245 29.036 28.738 0.088 0.000 0.965 284 Q HN 0.472 nan 8.270 nan 0.000 0.475 285 E N -0.337 119.998 120.200 0.226 0.000 2.042 285 E HA -0.075 4.276 4.350 0.001 0.000 0.189 285 E C 1.903 178.656 176.600 0.254 0.000 0.974 285 E CA 0.500 57.037 56.400 0.228 0.000 0.806 285 E CB 0.226 29.999 29.700 0.121 0.000 0.769 285 E HN 0.164 nan 8.360 nan 0.000 0.451 286 R N -0.367 120.273 120.500 0.233 0.000 2.091 286 R HA -0.209 4.131 4.340 0.001 0.000 0.238 286 R C 2.360 178.857 176.300 0.328 0.000 1.136 286 R CA 1.722 57.995 56.100 0.288 0.000 0.959 286 R CB -0.490 29.994 30.300 0.307 0.000 0.856 286 R HN 0.298 nan 8.270 nan 0.000 0.437 287 Y N 0.780 121.190 120.300 0.184 0.000 2.114 287 Y HA -0.325 4.226 4.550 0.001 0.000 0.282 287 Y C 1.960 177.877 175.900 0.029 0.000 1.165 287 Y CA 2.086 60.245 58.100 0.097 0.000 1.148 287 Y CB -0.486 37.934 38.460 -0.067 0.000 0.972 287 Y HN 0.169 nan 8.280 nan 0.000 0.504 288 H N -1.795 117.316 119.070 0.068 0.000 2.421 288 H HA -0.140 4.416 4.556 0.001 0.000 0.298 288 H C 2.033 177.317 175.328 -0.074 0.000 1.087 288 H CA 1.706 57.718 56.048 -0.059 0.000 1.330 288 H CB -0.253 29.565 29.762 0.093 0.000 1.388 288 H HN 0.676 nan 8.280 nan 0.000 0.526 289 H N -1.151 117.929 119.070 0.016 0.000 2.299 289 H HA -0.168 4.389 4.556 0.001 0.000 0.302 289 H C 1.830 177.067 175.328 -0.153 0.000 1.078 289 H CA 1.682 57.660 56.048 -0.116 0.000 1.323 289 H CB -0.967 28.655 29.762 -0.232 0.000 1.381 289 H HN 0.398 nan 8.280 nan 0.000 0.498 290 W N 0.327 121.085 121.300 -0.903 0.000 2.321 290 W HA -0.184 4.477 4.660 0.001 0.000 0.306 290 W C 2.324 178.603 176.519 -0.400 0.000 1.217 290 W CA 0.950 57.842 57.345 -0.755 0.000 1.257 290 W CB -0.189 28.924 29.460 -0.580 0.000 1.145 290 W HN 0.238 nan 8.180 nan 0.000 0.509 291 M N -0.050 119.430 119.600 -0.200 0.000 2.358 291 M HA -0.140 4.341 4.480 0.001 0.000 0.264 291 M C 1.220 177.473 176.300 -0.078 0.000 1.064 291 M CA 1.609 56.790 55.300 -0.199 0.000 1.093 291 M CB -1.108 31.275 32.600 -0.362 0.000 1.401 291 M HN 0.223 nan 8.290 nan 0.000 0.440 292 E N -0.870 119.304 120.200 -0.043 0.000 2.431 292 E HA 0.053 4.404 4.350 0.001 0.000 0.200 292 E C 0.660 177.268 176.600 0.013 0.000 0.995 292 E CA -0.112 56.288 56.400 -0.001 0.000 0.915 292 E CB 0.422 30.134 29.700 0.020 0.000 0.930 292 E HN 0.249 nan 8.360 nan 0.000 0.496 293 S N 1.282 116.992 115.700 0.016 0.000 2.565 293 S HA 0.020 4.491 4.470 0.001 0.000 0.274 293 S C 0.897 175.531 174.600 0.055 0.000 1.309 293 S CA -0.545 57.679 58.200 0.039 0.000 1.043 293 S CB 1.063 64.293 63.200 0.050 0.000 0.939 293 S HN 0.243 nan 8.310 nan 0.000 0.504 294 E N 2.347 122.577 120.200 0.051 0.000 2.482 294 E HA 0.042 4.393 4.350 0.001 0.000 0.196 294 E C 0.923 177.576 176.600 0.087 0.000 1.047 294 E CA 0.195 56.628 56.400 0.055 0.000 0.869 294 E CB -0.021 29.701 29.700 0.036 0.000 0.836 294 E HN 0.665 nan 8.360 nan 0.000 0.520 295 E N 0.555 120.829 120.200 0.123 0.000 2.516 295 E HA -0.071 4.280 4.350 0.001 0.000 0.199 295 E C 1.499 178.286 176.600 0.311 0.000 1.069 295 E CA 0.117 56.632 56.400 0.191 0.000 0.876 295 E CB 0.193 30.001 29.700 0.181 0.000 0.843 295 E HN 0.315 nan 8.360 nan 0.000 0.530 296 L N 1.023 122.405 121.223 0.265 0.000 2.068 296 L HA -0.076 4.264 4.340 0.001 0.000 0.204 296 L C 1.560 178.470 176.870 0.066 0.000 1.076 296 L CA 1.701 56.658 54.840 0.196 0.000 0.753 296 L CB -0.159 41.982 42.059 0.136 0.000 0.910 296 L HN -0.118 nan 8.230 nan 0.000 0.439 297 D N -0.601 119.833 120.400 0.057 0.000 2.178 297 D HA -0.174 4.467 4.640 0.001 0.000 0.202 297 D C 2.286 178.610 176.300 0.041 0.000 0.974 297 D CA 0.807 54.826 54.000 0.031 0.000 0.841 297 D CB 0.084 40.900 40.800 0.026 0.000 0.953 297 D HN 0.230 nan 8.370 nan 0.000 0.478 298 R N 0.243 120.784 120.500 0.067 0.000 2.075 298 R HA -0.063 4.278 4.340 0.001 0.000 0.232 298 R C 2.294 178.632 176.300 0.065 0.000 1.126 298 R CA 0.627 56.768 56.100 0.069 0.000 0.963 298 R CB -0.258 30.095 30.300 0.089 0.000 0.858 298 R HN -0.020 nan 8.270 nan 0.000 0.435 299 V N 0.638 120.596 119.914 0.073 0.000 2.427 299 V HA -0.189 3.932 4.120 0.001 0.000 0.248 299 V C 2.068 178.166 176.094 0.008 0.000 1.051 299 V CA 1.493 63.815 62.300 0.036 0.000 1.048 299 V CB -0.278 31.538 31.823 -0.012 0.000 0.666 299 V HN 0.320 nan 8.190 nan 0.000 0.456 300 L N -0.534 120.690 121.223 0.001 0.000 2.156 300 L HA -0.112 4.229 4.340 0.001 0.000 0.208 300 L C 2.271 179.166 176.870 0.041 0.000 1.095 300 L CA 1.164 56.010 54.840 0.010 0.000 0.770 300 L CB -0.583 41.468 42.059 -0.013 0.000 0.914 300 L HN 0.310 nan 8.230 nan 0.000 0.439 301 D N 0.041 120.462 120.400 0.035 0.000 2.117 301 D HA -0.190 4.450 4.640 0.001 0.000 0.197 301 D C 2.095 178.419 176.300 0.039 0.000 0.987 301 D CA 1.072 55.095 54.000 0.038 0.000 0.829 301 D CB 0.041 40.861 40.800 0.033 0.000 0.961 301 D HN 0.313 nan 8.370 nan 0.000 0.460 302 E N 0.010 120.232 120.200 0.036 0.000 2.072 302 E HA -0.086 4.264 4.350 0.001 0.000 0.191 302 E C 2.116 178.731 176.600 0.024 0.000 0.985 302 E CA 0.851 57.268 56.400 0.029 0.000 0.801 302 E CB -0.124 29.594 29.700 0.030 0.000 0.750 302 E HN 0.263 nan 8.360 nan 0.000 0.452 303 G N 1.082 109.906 108.800 0.041 0.000 2.421 303 G HA2 -0.279 3.682 3.960 0.001 0.000 0.216 303 G HA3 -0.279 3.682 3.960 0.001 0.000 0.216 303 G C 1.665 176.575 174.900 0.018 0.000 1.171 303 G CA 1.003 46.137 45.100 0.057 0.000 0.775 303 G HN 0.362 nan 8.290 nan 0.000 0.543 304 A N 0.649 123.518 122.820 0.081 0.000 1.933 304 A HA -0.033 4.288 4.320 0.001 0.000 0.218 304 A C 2.172 179.756 177.584 0.000 0.000 1.175 304 A CA 1.956 54.031 52.037 0.063 0.000 0.628 304 A CB -0.387 18.679 19.000 0.111 0.000 0.814 304 A HN 0.467 nan 8.150 nan 0.000 0.444 305 E N -0.220 119.987 120.200 0.012 0.000 2.051 305 E HA -0.180 4.171 4.350 0.001 0.000 0.192 305 E C 2.088 178.688 176.600 0.000 0.000 0.991 305 E CA 1.286 57.693 56.400 0.011 0.000 0.799 305 E CB -0.143 29.567 29.700 0.016 0.000 0.748 305 E HN 0.576 nan 8.360 nan 0.000 0.449 306 K N 0.403 120.794 120.400 -0.015 0.000 2.026 306 K HA -0.113 4.207 4.320 0.001 0.000 0.208 306 K C 2.205 178.813 176.600 0.012 0.000 1.048 306 K CA 1.087 57.370 56.287 -0.008 0.000 0.929 306 K CB -0.133 32.348 32.500 -0.033 0.000 0.713 306 K HN 0.028 nan 8.250 nan 0.000 0.439 307 A N 1.763 124.522 122.820 -0.101 0.000 1.855 307 A HA -0.199 4.122 4.320 0.001 0.000 0.215 307 A C 1.888 179.516 177.584 0.074 0.000 1.191 307 A CA 1.700 53.671 52.037 -0.109 0.000 0.613 307 A CB -0.897 17.526 19.000 -0.962 0.000 0.829 307 A HN 0.375 nan 8.150 nan 0.000 0.442 308 N N -1.161 117.545 118.700 0.011 0.000 2.192 308 N HA -0.198 4.542 4.740 0.001 0.000 0.188 308 N C 2.101 177.628 175.510 0.029 0.000 1.013 308 N CA 0.964 54.041 53.050 0.045 0.000 0.863 308 N CB -0.089 38.422 38.487 0.039 0.000 0.990 308 N HN 0.396 nan 8.380 nan 0.000 0.430 309 R N 0.231 120.751 120.500 0.033 0.000 2.066 309 R HA -0.071 4.270 4.340 0.001 0.000 0.232 309 R C 2.072 178.384 176.300 0.020 0.000 1.131 309 R CA 1.036 57.151 56.100 0.025 0.000 0.955 309 R CB -0.290 30.029 30.300 0.031 0.000 0.851 309 R HN 0.129 nan 8.270 nan 0.000 0.432 310 V N 0.693 120.647 119.914 0.066 0.000 2.307 310 V HA -0.193 3.927 4.120 0.001 0.000 0.245 310 V C 2.473 178.498 176.094 -0.116 0.000 1.045 310 V CA 1.887 64.213 62.300 0.043 0.000 1.024 310 V CB -0.748 31.205 31.823 0.217 0.000 0.651 310 V HN 0.392 nan 8.190 nan 0.000 0.449 311 A N -0.628 122.082 122.820 -0.183 0.000 1.902 311 A HA -0.230 4.091 4.320 0.001 0.000 0.217 311 A C 2.512 179.967 177.584 -0.215 0.000 1.181 311 A CA 2.273 54.083 52.037 -0.379 0.000 0.623 311 A CB -0.843 17.935 19.000 -0.370 0.000 0.818 311 A HN 0.457 nan 8.150 nan 0.000 0.443 312 S N -0.767 114.869 115.700 -0.107 0.000 2.374 312 S HA -0.202 4.268 4.470 0.001 0.000 0.227 312 S C 2.068 176.613 174.600 -0.091 0.000 1.037 312 S CA 1.799 59.954 58.200 -0.075 0.000 1.024 312 S CB -0.283 62.896 63.200 -0.035 0.000 0.861 312 S HN 0.704 nan 8.310 nan 0.000 0.456 313 E N 0.994 121.137 120.200 -0.095 0.000 2.077 313 E HA -0.131 4.219 4.350 0.001 0.000 0.193 313 E C 1.924 178.439 176.600 -0.142 0.000 0.989 313 E CA 1.181 57.522 56.400 -0.097 0.000 0.800 313 E CB -0.386 29.267 29.700 -0.080 0.000 0.746 313 E HN 0.369 nan 8.360 nan 0.000 0.452 314 M N -0.399 119.081 119.600 -0.200 0.000 2.086 314 M HA -0.084 4.397 4.480 0.001 0.000 0.261 314 M C 2.044 178.199 176.300 -0.242 0.000 1.067 314 M CA 1.343 56.478 55.300 -0.275 0.000 1.116 314 M CB -0.628 31.756 32.600 -0.360 0.000 1.348 314 M HN 0.087 nan 8.290 nan 0.000 0.407 315 V N 0.411 120.210 119.914 -0.193 0.000 2.324 315 V HA -0.305 3.816 4.120 0.001 0.000 0.250 315 V C 2.664 178.698 176.094 -0.100 0.000 1.060 315 V CA 2.124 64.344 62.300 -0.134 0.000 1.042 315 V CB -0.845 30.919 31.823 -0.099 0.000 0.650 315 V HN 0.504 nan 8.190 nan 0.000 0.450 316 R N -0.271 120.172 120.500 -0.094 0.000 2.120 316 R HA -0.142 4.199 4.340 0.001 0.000 0.234 316 R C 2.359 178.615 176.300 -0.073 0.000 1.123 316 R CA 1.383 57.442 56.100 -0.068 0.000 0.975 316 R CB -0.097 30.168 30.300 -0.059 0.000 0.866 316 R HN 0.502 nan 8.270 nan 0.000 0.446 317 K N -0.382 119.954 120.400 -0.106 0.000 2.167 317 K HA -0.020 4.301 4.320 0.001 0.000 0.203 317 K C 2.147 178.700 176.600 -0.079 0.000 1.052 317 K CA 1.088 57.314 56.287 -0.102 0.000 0.956 317 K CB 0.031 32.440 32.500 -0.152 0.000 0.735 317 K HN 0.136 nan 8.250 nan 0.000 0.451 318 M N 0.662 120.195 119.600 -0.110 0.000 2.086 318 M HA -0.177 4.304 4.480 0.001 0.000 0.261 318 M C 1.854 178.159 176.300 0.008 0.000 1.067 318 M CA 1.674 56.961 55.300 -0.020 0.000 1.116 318 M CB -0.170 32.366 32.600 -0.106 0.000 1.348 318 M HN 0.123 nan 8.290 nan 0.000 0.407 319 E N -0.065 120.119 120.200 -0.027 0.000 2.077 319 E HA -0.280 4.070 4.350 0.001 0.000 0.193 319 E C 1.976 178.554 176.600 -0.037 0.000 0.989 319 E CA 1.387 57.773 56.400 -0.023 0.000 0.800 319 E CB -0.189 29.503 29.700 -0.014 0.000 0.746 319 E HN 0.417 nan 8.360 nan 0.000 0.452 320 Q N 0.945 120.724 119.800 -0.035 0.000 2.096 320 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 320 Q C 1.903 177.881 176.000 -0.037 0.000 0.982 320 Q CA 1.934 57.720 55.803 -0.028 0.000 0.850 320 Q CB -0.227 28.496 28.738 -0.025 0.000 0.901 320 Q HN 0.232 nan 8.270 nan 0.000 0.422 321 A N -0.261 122.521 122.820 -0.064 0.000 1.968 321 A HA -0.038 4.283 4.320 0.001 0.000 0.217 321 A C 1.974 179.364 177.584 -0.324 0.000 1.169 321 A CA 1.372 53.336 52.037 -0.123 0.000 0.638 321 A CB -0.326 18.605 19.000 -0.114 0.000 0.812 321 A HN 0.506 nan 8.150 nan 0.000 0.446 322 M N -1.917 117.452 119.600 -0.384 0.000 2.476 322 M HA 0.166 4.646 4.480 0.001 0.000 0.262 322 M C 1.339 177.602 176.300 -0.063 0.000 1.111 322 M CA 0.932 56.024 55.300 -0.347 0.000 1.127 322 M CB 0.316 32.744 32.600 -0.287 0.000 1.376 322 M HN 0.625 nan 8.290 nan 0.000 0.465 323 G N 1.731 110.508 108.800 -0.039 0.000 2.131 323 G HA2 -0.180 3.780 3.960 0.001 0.000 0.201 323 G HA3 -0.180 3.780 3.960 0.001 0.000 0.201 323 G C -0.129 174.776 174.900 0.008 0.000 1.000 323 G CA -0.468 44.634 45.100 0.002 0.000 0.680 323 G HN 0.327 nan 8.290 nan 0.000 0.514 324 L N 0.275 121.500 121.223 0.003 0.000 2.395 324 L HA 0.529 4.870 4.340 0.001 0.000 0.269 324 L C 1.846 178.723 176.870 0.013 0.000 1.133 324 L CA 0.703 55.555 54.840 0.019 0.000 0.812 324 L CB 0.760 42.838 42.059 0.031 0.000 1.125 324 L HN 0.910 nan 8.230 nan 0.000 0.452 325 G N 3.407 112.217 108.800 0.016 0.000 2.614 325 G HA2 -0.296 3.665 3.960 0.001 0.000 0.303 325 G HA3 -0.296 3.665 3.960 0.001 0.000 0.303 325 G C 0.016 174.919 174.900 0.006 0.000 1.270 325 G CA 0.208 45.313 45.100 0.009 0.000 0.988 325 G HN 0.676 nan 8.290 nan 0.000 0.551 326 R N 0.000 120.501 120.500 0.002 0.000 2.786 326 R HA 0.000 4.341 4.340 0.001 0.000 0.208 326 R CA 0.000 56.100 56.100 0.000 0.000 0.921 326 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535