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 1jr1_1_A DATA FIRST_RESID 17 DATA SEQUENCE GLTAQQLFNC GDGLTYNDFL ILPGYIDFTA DQVDLTSALT KKITLKTPLV DATA SEQUENCE SSPMDTVTEA GMAIAMALTG GIGFIHHNCT PEFQANEVRK VKKYEQGFIT DATA SEQUENCE DPVVXXXXDR VRXXFEAKXX XXXXXXXXXX XXXMGSRLVX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XIMTKREDLV VAPAGITLKE ANEILQRSKX XXLPIVNEND DATA SEQUENCE ELVAIIARTD LKKNRDYPLA SKDAKKQLLC GAAIGTHEDD KYRLDLLALA DATA SEQUENCE GVDVVVLDSS QGNSIFQINM IKYMKEKYPN LQVIGGNVVT AAQAKNLIDA DATA SEQUENCE GVDALRVGMG CGSICITQEV LACGRPQATA VYKVSEYARR FGVPVIADGG DATA SEQUENCE IQNVGHIAKA LALGASTVMM GSLLAATTEA PGEYFFSDGI RLKKYRGMGS DATA SEQUENCE LDAMXXXXXX XXXXXXXXXX IKVAQGVSGA VQDKGSIHKF VPYLIAGIQH DATA SEQUENCE SCQDIGAKSL TQVRAMMYSG ELKFEKRTSS AQVEGGVHSL HSYEKRLF 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 17 G C 0.000 174.920 174.900 0.033 0.000 0.946 17 G CA 0.000 45.114 45.100 0.024 0.000 0.502 18 L N 2.071 123.330 121.223 0.060 0.000 2.408 18 L HA 0.834 5.174 4.340 0.000 0.000 0.268 18 L C 0.779 177.726 176.870 0.129 0.000 0.986 18 L CA -0.439 54.434 54.840 0.053 0.000 0.820 18 L CB 2.280 44.345 42.059 0.011 0.000 1.303 18 L HN 0.515 nan 8.230 nan 0.000 0.411 19 T N 0.642 115.250 114.554 0.089 0.000 2.849 19 T HA 0.537 4.887 4.350 0.000 0.000 0.284 19 T C 1.223 175.943 174.700 0.033 0.000 1.004 19 T CA -0.025 62.164 62.100 0.148 0.000 1.021 19 T CB 1.257 70.184 68.868 0.099 0.000 1.013 19 T HN 0.716 nan 8.240 nan 0.000 0.527 20 A N 0.653 123.484 122.820 0.018 0.000 1.908 20 A HA -0.130 4.190 4.320 0.000 0.000 0.218 20 A C 2.385 179.738 177.584 -0.384 0.000 1.181 20 A CA 1.622 53.427 52.037 -0.388 0.000 0.627 20 A CB -1.147 17.629 19.000 -0.373 0.000 0.818 20 A HN 0.896 nan 8.150 nan 0.000 0.445 21 Q N -0.198 119.534 119.800 -0.113 0.000 2.077 21 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 21 Q C 2.167 178.140 176.000 -0.045 0.000 0.989 21 Q CA 2.420 58.243 55.803 0.033 0.000 0.853 21 Q CB -0.299 28.525 28.738 0.143 0.000 0.907 21 Q HN 0.839 nan 8.270 nan 0.000 0.418 22 Q N -0.117 119.638 119.800 -0.075 0.000 2.046 22 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 22 Q C 2.232 178.111 176.000 -0.202 0.000 0.975 22 Q CA 1.297 57.043 55.803 -0.094 0.000 0.836 22 Q CB -0.184 28.516 28.738 -0.064 0.000 0.896 22 Q HN 0.261 nan 8.270 nan 0.000 0.428 23 L N -0.144 120.863 121.223 -0.360 0.000 2.012 23 L HA -0.150 4.190 4.340 0.000 0.000 0.210 23 L C 1.209 177.610 176.870 -0.781 0.000 1.073 23 L CA 1.762 56.219 54.840 -0.639 0.000 0.748 23 L CB -0.201 41.262 42.059 -0.992 0.000 0.891 23 L HN 0.118 nan 8.230 nan 0.000 0.431 24 F N -0.273 119.419 119.950 -0.431 0.000 2.663 24 F HA 0.239 4.766 4.527 0.000 0.000 0.299 24 F C 0.939 176.671 175.800 -0.114 0.000 1.143 24 F CA -0.088 57.716 58.000 -0.327 0.000 1.387 24 F CB -0.404 38.282 39.000 -0.524 0.000 1.019 24 F HN 0.154 nan 8.300 nan 0.000 0.523 25 N N -0.911 117.782 118.700 -0.013 0.000 2.571 25 N HA 0.159 4.899 4.740 0.000 0.000 0.298 25 N C -0.214 175.295 175.510 -0.002 0.000 1.671 25 N CA 0.205 53.283 53.050 0.047 0.000 0.900 25 N CB 0.582 39.121 38.487 0.087 0.000 1.365 25 N HN 0.163 nan 8.380 nan 0.000 0.493 26 C N -1.245 118.035 119.300 -0.032 0.000 3.642 26 C HA 0.333 4.793 4.460 0.000 0.000 0.305 26 C C 1.605 176.581 174.990 -0.023 0.000 1.492 26 C CA 0.078 59.073 59.018 -0.038 0.000 1.809 26 C CB -0.270 27.426 27.740 -0.073 0.000 2.639 26 C HN 0.625 nan 8.230 nan 0.000 0.672 27 G N 2.118 110.914 108.800 -0.006 0.000 2.179 27 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 27 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 27 G C 0.212 175.109 174.900 -0.004 0.000 1.010 27 G CA 0.841 45.943 45.100 0.004 0.000 0.736 27 G HN 0.496 nan 8.290 nan 0.000 0.513 28 D N 0.277 120.666 120.400 -0.018 0.000 2.347 28 D HA 0.280 4.920 4.640 0.000 0.000 0.215 28 D C 1.896 178.196 176.300 -0.000 0.000 0.976 28 D CA 1.453 55.442 54.000 -0.019 0.000 0.884 28 D CB -0.430 40.343 40.800 -0.045 0.000 0.915 28 D HN 1.534 nan 8.370 nan 0.000 0.526 29 G N 1.252 110.062 108.800 0.017 0.000 2.351 29 G HA2 -0.279 3.681 3.960 0.000 0.000 0.297 29 G HA3 -0.279 3.681 3.960 0.000 0.000 0.297 29 G C 0.130 175.053 174.900 0.039 0.000 1.054 29 G CA -0.020 45.097 45.100 0.029 0.000 1.123 29 G HN 0.289 nan 8.290 nan 0.000 0.512 30 L N -0.342 120.923 121.223 0.069 0.000 2.468 30 L HA 0.769 5.109 4.340 0.000 0.000 0.254 30 L C 0.993 177.941 176.870 0.130 0.000 1.171 30 L CA -0.397 54.508 54.840 0.109 0.000 0.809 30 L CB 1.101 43.229 42.059 0.115 0.000 1.155 30 L HN 0.302 nan 8.230 nan 0.000 0.473 31 T N -2.504 112.139 114.554 0.147 0.000 2.812 31 T HA 0.260 4.610 4.350 0.000 0.000 0.294 31 T C 0.425 175.193 174.700 0.113 0.000 1.159 31 T CA -0.526 61.578 62.100 0.007 0.000 1.008 31 T CB 0.947 69.778 68.868 -0.062 0.000 1.289 31 T HN 0.279 nan 8.240 nan 0.000 0.514 32 Y N 1.342 121.665 120.300 0.039 0.000 2.096 32 Y HA -0.188 4.362 4.550 0.000 0.000 0.278 32 Y C 2.391 178.160 175.900 -0.219 0.000 1.192 32 Y CA 1.453 59.451 58.100 -0.170 0.000 1.143 32 Y CB -0.841 37.410 38.460 -0.348 0.000 0.963 32 Y HN 0.471 nan 8.280 nan 0.000 0.505 33 N N -0.103 118.665 118.700 0.112 0.000 2.573 33 N HA -0.105 4.635 4.740 0.000 0.000 0.187 33 N C 0.704 176.249 175.510 0.057 0.000 1.107 33 N CA 0.987 54.097 53.050 0.100 0.000 0.918 33 N CB -0.301 38.267 38.487 0.137 0.000 0.966 33 N HN 0.457 nan 8.380 nan 0.000 0.448 34 D N -0.491 119.965 120.400 0.092 0.000 2.340 34 D HA 0.036 4.676 4.640 0.000 0.000 0.220 34 D C 0.229 176.673 176.300 0.241 0.000 1.039 34 D CA 0.259 54.350 54.000 0.151 0.000 0.866 34 D CB 0.276 41.180 40.800 0.172 0.000 0.913 34 D HN 0.308 nan 8.370 nan 0.000 0.523 35 F N -1.079 118.942 119.950 0.117 0.000 2.715 35 F HA 0.602 5.129 4.527 0.000 0.000 0.318 35 F C -1.778 174.131 175.800 0.181 0.000 1.141 35 F CA -1.321 56.752 58.000 0.123 0.000 0.950 35 F CB 1.090 40.145 39.000 0.092 0.000 1.374 35 F HN -0.382 nan 8.300 nan 0.000 0.477 36 L N 1.689 123.155 121.223 0.406 0.000 2.327 36 L HA 0.632 4.972 4.340 0.000 0.000 0.258 36 L C -1.061 176.057 176.870 0.413 0.000 1.024 36 L CA -1.106 53.892 54.840 0.263 0.000 0.825 36 L CB 2.600 44.744 42.059 0.143 0.000 1.386 36 L HN 0.605 nan 8.230 nan 0.000 0.417 37 I N 2.045 122.742 120.570 0.213 0.000 2.354 37 I HA 0.266 4.436 4.170 0.000 0.000 0.292 37 I C -0.782 175.309 176.117 -0.042 0.000 0.989 37 I CA -0.824 60.473 61.300 -0.004 0.000 1.188 37 I CB 1.650 39.624 38.000 -0.043 0.000 1.342 37 I HN 0.178 nan 8.210 nan 0.000 0.457 38 L N 8.729 129.892 121.223 -0.102 0.000 2.380 38 L HA 0.340 4.680 4.340 0.000 0.000 0.273 38 L C -1.723 175.115 176.870 -0.053 0.000 1.138 38 L CA -1.706 53.103 54.840 -0.051 0.000 0.832 38 L CB -0.399 41.635 42.059 -0.042 0.000 1.124 38 L HN 0.399 nan 8.230 nan 0.000 0.454 39 P HA 0.185 nan 4.420 nan 0.000 0.269 39 P C -0.156 177.148 177.300 0.007 0.000 1.215 39 P CA -0.185 62.910 63.100 -0.009 0.000 0.780 39 P CB 1.179 32.877 31.700 -0.003 0.000 0.898 40 G N 0.894 109.709 108.800 0.026 0.000 3.310 40 G HA2 0.295 4.255 3.960 0.000 0.000 0.176 40 G HA3 0.295 4.255 3.960 0.000 0.000 0.176 40 G C -1.464 173.515 174.900 0.132 0.000 1.307 40 G CA -0.132 45.011 45.100 0.072 0.000 0.935 40 G HN 0.515 nan 8.290 nan 0.000 0.628 41 Y N 0.481 120.793 120.300 0.021 0.000 2.341 41 Y HA 0.676 5.226 4.550 0.000 0.000 0.338 41 Y C -0.494 175.423 175.900 0.029 0.000 0.965 41 Y CA -1.580 56.532 58.100 0.020 0.000 1.108 41 Y CB 1.119 39.598 38.460 0.032 0.000 1.180 41 Y HN 0.222 nan 8.280 nan 0.000 0.458 42 I N 6.653 126.826 120.570 -0.662 0.000 2.321 42 I HA 0.256 4.426 4.170 0.000 0.000 0.291 42 I C -0.532 175.085 176.117 -0.833 0.000 0.998 42 I CA -0.279 60.626 61.300 -0.659 0.000 1.227 42 I CB 1.319 39.014 38.000 -0.508 0.000 1.368 42 I HN 0.657 nan 8.210 nan 0.000 0.466 43 D N 6.410 126.531 120.400 -0.465 0.000 2.692 43 D HA 0.149 4.789 4.640 0.000 0.000 0.290 43 D C -0.537 175.810 176.300 0.078 0.000 1.455 43 D CA -0.139 53.738 54.000 -0.205 0.000 0.796 43 D CB 0.117 40.882 40.800 -0.057 0.000 1.131 43 D HN 0.317 nan 8.370 nan 0.000 0.467 44 F N -1.225 118.638 119.950 -0.146 0.000 2.817 44 F HA 0.679 5.206 4.527 0.000 0.000 0.317 44 F C -0.788 174.950 175.800 -0.103 0.000 1.168 44 F CA -1.100 56.842 58.000 -0.098 0.000 0.911 44 F CB 0.650 39.603 39.000 -0.079 0.000 1.337 44 F HN -0.144 nan 8.300 nan 0.000 0.464 45 T N -1.162 113.374 114.554 -0.030 0.000 2.943 45 T HA 0.651 5.001 4.350 0.000 0.000 0.284 45 T C 0.919 175.571 174.700 -0.081 0.000 1.015 45 T CA -0.211 61.803 62.100 -0.144 0.000 1.042 45 T CB 1.520 70.349 68.868 -0.064 0.000 1.055 45 T HN 1.244 nan 8.240 nan 0.000 0.500 46 A N 1.529 124.216 122.820 -0.221 0.000 1.917 46 A HA -0.153 4.167 4.320 0.000 0.000 0.219 46 A C 2.011 179.511 177.584 -0.140 0.000 1.182 46 A CA 1.896 53.767 52.037 -0.277 0.000 0.633 46 A CB -1.101 17.449 19.000 -0.750 0.000 0.819 46 A HN 1.011 nan 8.150 nan 0.000 0.448 47 D N -0.718 119.619 120.400 -0.105 0.000 2.378 47 D HA -0.180 4.460 4.640 0.000 0.000 0.222 47 D C 1.380 177.681 176.300 0.001 0.000 0.980 47 D CA 1.001 54.972 54.000 -0.047 0.000 0.907 47 D CB -0.392 40.388 40.800 -0.032 0.000 0.899 47 D HN 0.664 nan 8.370 nan 0.000 0.527 48 Q N 0.375 120.210 119.800 0.057 0.000 2.360 48 Q HA 0.123 4.464 4.340 0.000 0.000 0.202 48 Q C 0.224 176.238 176.000 0.023 0.000 0.915 48 Q CA -0.114 55.727 55.803 0.064 0.000 0.943 48 Q CB 1.275 30.091 28.738 0.131 0.000 1.064 48 Q HN 0.147 nan 8.270 nan 0.000 0.511 49 V N 2.129 122.072 119.914 0.048 0.000 2.555 49 V HA 0.018 4.138 4.120 0.000 0.000 0.286 49 V C -0.150 175.928 176.094 -0.026 0.000 1.044 49 V CA -0.161 62.141 62.300 0.004 0.000 1.026 49 V CB 1.071 32.930 31.823 0.060 0.000 0.981 49 V HN 0.088 nan 8.190 nan 0.000 0.480 50 D N 3.978 124.350 120.400 -0.047 0.000 2.233 50 D HA 0.375 5.015 4.640 0.000 0.000 0.240 50 D C 0.398 176.684 176.300 -0.024 0.000 1.074 50 D CA -0.289 53.691 54.000 -0.034 0.000 0.838 50 D CB 1.361 42.137 40.800 -0.040 0.000 1.124 50 D HN 0.406 nan 8.370 nan 0.000 0.475 51 L N 2.640 123.853 121.223 -0.017 0.000 2.700 51 L HA 0.201 4.541 4.340 0.000 0.000 0.234 51 L C 0.584 177.452 176.870 -0.003 0.000 1.156 51 L CA -0.237 54.596 54.840 -0.011 0.000 0.946 51 L CB -0.101 41.948 42.059 -0.017 0.000 1.216 51 L HN 0.313 nan 8.230 nan 0.000 0.493 52 T N 0.916 115.468 114.554 -0.003 0.000 2.866 52 T HA 0.092 4.442 4.350 0.000 0.000 0.293 52 T C 0.420 175.127 174.700 0.011 0.000 1.005 52 T CA 0.661 62.763 62.100 0.004 0.000 1.162 52 T CB 0.418 69.286 68.868 0.001 0.000 0.968 52 T HN 0.181 nan 8.240 nan 0.000 0.530 53 S N 1.482 117.192 115.700 0.016 0.000 2.549 53 S HA 0.662 5.132 4.470 0.000 0.000 0.280 53 S C -0.285 174.332 174.600 0.029 0.000 1.109 53 S CA -0.927 57.288 58.200 0.025 0.000 0.905 53 S CB 1.854 65.071 63.200 0.029 0.000 1.081 53 S HN 0.888 nan 8.310 nan 0.000 0.477 54 A N 1.911 124.752 122.820 0.034 0.000 2.347 54 A HA 0.470 4.790 4.320 0.000 0.000 0.287 54 A C 0.858 178.470 177.584 0.047 0.000 1.199 54 A CA -0.371 51.687 52.037 0.036 0.000 0.851 54 A CB -0.144 18.876 19.000 0.034 0.000 1.118 54 A HN 0.833 nan 8.150 nan 0.000 0.525 55 L N 3.556 124.811 121.223 0.053 0.000 2.044 55 L HA 0.093 4.433 4.340 0.000 0.000 0.205 55 L C 1.376 178.293 176.870 0.079 0.000 1.075 55 L CA 2.703 57.589 54.840 0.078 0.000 0.747 55 L CB -0.233 41.879 42.059 0.088 0.000 0.903 55 L HN 0.852 nan 8.230 nan 0.000 0.435 56 T N -5.780 108.812 114.554 0.063 0.000 2.716 56 T HA 0.237 4.587 4.350 0.000 0.000 0.286 56 T C 0.768 175.492 174.700 0.040 0.000 1.052 56 T CA -0.621 61.513 62.100 0.056 0.000 1.024 56 T CB 0.998 69.905 68.868 0.065 0.000 1.349 56 T HN -0.021 nan 8.240 nan 0.000 0.525 57 K N 0.141 120.562 120.400 0.035 0.000 2.286 57 K HA -0.046 4.274 4.320 0.000 0.000 0.203 57 K C 1.473 178.086 176.600 0.022 0.000 1.045 57 K CA 1.365 57.668 56.287 0.027 0.000 0.935 57 K CB -0.045 32.470 32.500 0.025 0.000 0.737 57 K HN 0.446 nan 8.250 nan 0.000 0.460 58 K N -0.809 119.605 120.400 0.024 0.000 2.529 58 K HA 0.191 4.511 4.320 0.000 0.000 0.215 58 K C -0.163 176.448 176.600 0.017 0.000 1.286 58 K CA -0.111 56.187 56.287 0.018 0.000 0.997 58 K CB 1.177 33.686 32.500 0.015 0.000 1.063 58 K HN -0.048 nan 8.250 nan 0.000 0.590 59 I N 2.356 122.940 120.570 0.023 0.000 2.342 59 I HA 0.180 4.351 4.170 0.000 0.000 0.291 59 I C -0.238 175.893 176.117 0.023 0.000 1.010 59 I CA 0.240 61.551 61.300 0.019 0.000 1.308 59 I CB 1.395 39.408 38.000 0.023 0.000 1.400 59 I HN -0.112 nan 8.210 nan 0.000 0.488 60 T N 7.456 122.020 114.554 0.016 0.000 2.879 60 T HA 0.617 4.967 4.350 0.000 0.000 0.290 60 T C -0.050 174.658 174.700 0.013 0.000 0.993 60 T CA -0.449 61.662 62.100 0.018 0.000 0.975 60 T CB 1.727 70.604 68.868 0.015 0.000 0.981 60 T HN 0.265 nan 8.240 nan 0.000 0.439 61 L N 2.214 123.447 121.223 0.016 0.000 2.331 61 L HA 0.606 4.946 4.340 0.000 0.000 0.268 61 L C 1.287 178.164 176.870 0.011 0.000 1.015 61 L CA -1.207 53.640 54.840 0.011 0.000 0.807 61 L CB 0.819 42.886 42.059 0.013 0.000 1.293 61 L HN 0.325 nan 8.230 nan 0.000 0.451 62 K N -0.112 120.293 120.400 0.008 0.000 2.305 62 K HA 0.090 4.410 4.320 0.000 0.000 0.199 62 K C 0.593 177.195 176.600 0.002 0.000 1.047 62 K CA 0.541 56.832 56.287 0.007 0.000 0.976 62 K CB -0.071 32.435 32.500 0.011 0.000 0.765 62 K HN 0.857 nan 8.250 nan 0.000 0.474 63 T N -1.557 112.998 114.554 0.002 0.000 2.916 63 T HA 0.384 4.734 4.350 0.000 0.000 0.292 63 T C -2.676 172.028 174.700 0.006 0.000 1.055 63 T CA -1.912 60.186 62.100 -0.004 0.000 1.009 63 T CB 2.921 71.780 68.868 -0.015 0.000 1.118 63 T HN -0.206 nan 8.240 nan 0.000 0.497 64 P HA 0.323 nan 4.420 nan 0.000 0.249 64 P C -0.469 176.848 177.300 0.027 0.000 1.583 64 P CA -0.322 62.791 63.100 0.022 0.000 0.988 64 P CB -0.176 31.535 31.700 0.019 0.000 1.530 65 L N -0.129 121.107 121.223 0.022 0.000 2.322 65 L HA 0.602 4.942 4.340 0.000 0.000 0.279 65 L C 0.037 176.942 176.870 0.058 0.000 1.036 65 L CA -1.011 53.848 54.840 0.031 0.000 0.807 65 L CB 2.027 44.092 42.059 0.010 0.000 1.226 65 L HN -0.268 nan 8.230 nan 0.000 0.433 66 V N 0.604 120.568 119.914 0.083 0.000 2.808 66 V HA 0.345 4.465 4.120 0.000 0.000 0.308 66 V C -0.282 175.891 176.094 0.131 0.000 1.099 66 V CA -0.707 61.675 62.300 0.137 0.000 0.920 66 V CB 2.321 34.264 31.823 0.201 0.000 1.014 66 V HN 0.878 nan 8.190 nan 0.000 0.425 67 S N 2.188 117.976 115.700 0.147 0.000 2.525 67 S HA 0.566 5.036 4.470 0.000 0.000 0.278 67 S C 0.073 174.778 174.600 0.176 0.000 1.234 67 S CA -0.413 57.859 58.200 0.120 0.000 1.058 67 S CB 1.582 64.828 63.200 0.076 0.000 0.983 67 S HN 0.883 nan 8.310 nan 0.000 0.495 68 S N 2.628 118.405 115.700 0.128 0.000 2.572 68 S HA 0.306 4.776 4.470 0.000 0.000 0.279 68 S C -2.618 172.083 174.600 0.167 0.000 1.341 68 S CA -1.227 57.048 58.200 0.125 0.000 1.043 68 S CB -0.221 63.045 63.200 0.110 0.000 0.887 68 S HN 0.598 nan 8.310 nan 0.000 0.516 69 P HA 0.300 nan 4.420 nan 0.000 0.260 69 P C -0.934 176.486 177.300 0.201 0.000 1.651 69 P CA 0.294 63.529 63.100 0.225 0.000 1.139 69 P CB -0.061 31.767 31.700 0.212 0.000 1.756 70 M N 0.622 120.338 119.600 0.193 0.000 2.531 70 M HA 0.263 4.743 4.480 0.000 0.000 0.286 70 M C 0.702 176.997 176.300 -0.009 0.000 1.232 70 M CA -0.774 54.584 55.300 0.097 0.000 0.877 70 M CB 2.243 34.921 32.600 0.130 0.000 1.726 70 M HN -0.025 nan 8.290 nan 0.000 0.463 71 D N 0.843 121.089 120.400 -0.258 0.000 2.133 71 D HA -0.139 4.501 4.640 0.000 0.000 0.192 71 D C 1.500 177.705 176.300 -0.159 0.000 1.001 71 D CA 2.284 55.992 54.000 -0.486 0.000 0.844 71 D CB -0.003 40.584 40.800 -0.354 0.000 0.944 71 D HN 0.815 nan 8.370 nan 0.000 0.447 72 T N -2.232 112.309 114.554 -0.021 0.000 3.244 72 T HA 0.312 4.662 4.350 0.000 0.000 0.254 72 T C 1.301 176.056 174.700 0.092 0.000 1.024 72 T CA -0.224 61.912 62.100 0.059 0.000 0.920 72 T CB 0.372 69.316 68.868 0.128 0.000 1.042 72 T HN -0.085 nan 8.240 nan 0.000 0.572 73 V N -0.309 119.663 119.914 0.096 0.000 3.442 73 V HA 0.277 4.397 4.120 0.000 0.000 0.205 73 V C 0.613 176.756 176.094 0.081 0.000 1.320 73 V CA 0.076 62.417 62.300 0.070 0.000 1.306 73 V CB 0.363 32.239 31.823 0.088 0.000 1.267 73 V HN 0.423 nan 8.190 nan 0.000 0.538 74 T N 2.158 116.798 114.554 0.143 0.000 2.772 74 T HA 0.673 5.023 4.350 0.000 0.000 0.288 74 T C -0.517 174.297 174.700 0.190 0.000 0.994 74 T CA -0.155 62.032 62.100 0.145 0.000 0.951 74 T CB 1.847 70.803 68.868 0.147 0.000 0.933 74 T HN 0.361 nan 8.240 nan 0.000 0.447 75 E N 0.575 120.837 120.200 0.104 0.000 2.433 75 E HA 0.638 4.988 4.350 0.000 0.000 0.264 75 E C 1.244 177.832 176.600 -0.020 0.000 0.960 75 E CA -0.970 55.468 56.400 0.064 0.000 0.866 75 E CB 1.205 30.983 29.700 0.129 0.000 1.615 75 E HN 0.432 nan 8.360 nan 0.000 0.442 76 A N 0.420 123.200 122.820 -0.067 0.000 1.869 76 A HA -0.220 4.100 4.320 0.000 0.000 0.218 76 A C 1.971 179.496 177.584 -0.098 0.000 1.203 76 A CA 2.716 54.695 52.037 -0.096 0.000 0.638 76 A CB -1.701 17.235 19.000 -0.106 0.000 0.831 76 A HN 0.706 nan 8.150 nan 0.000 0.450 77 G N -0.847 107.913 108.800 -0.067 0.000 2.574 77 G HA2 -0.356 3.604 3.960 0.000 0.000 0.220 77 G HA3 -0.356 3.604 3.960 0.000 0.000 0.220 77 G C 1.566 176.411 174.900 -0.091 0.000 1.173 77 G CA 2.098 47.156 45.100 -0.071 0.000 0.772 77 G HN 0.515 nan 8.290 nan 0.000 0.585 78 M N 1.502 121.065 119.600 -0.061 0.000 2.077 78 M HA 0.226 4.706 4.480 0.000 0.000 0.261 78 M C 2.747 178.988 176.300 -0.099 0.000 1.070 78 M CA 1.758 57.018 55.300 -0.067 0.000 1.125 78 M CB -0.722 31.866 32.600 -0.021 0.000 1.339 78 M HN 0.244 nan 8.290 nan 0.000 0.409 79 A N 0.104 122.869 122.820 -0.093 0.000 1.948 79 A HA -0.171 4.149 4.320 0.000 0.000 0.220 79 A C 2.221 179.704 177.584 -0.169 0.000 1.177 79 A CA 2.174 54.139 52.037 -0.120 0.000 0.636 79 A CB -1.199 17.730 19.000 -0.119 0.000 0.815 79 A HN 0.634 nan 8.150 nan 0.000 0.449 80 I N -0.650 119.791 120.570 -0.215 0.000 2.193 80 I HA -0.219 3.951 4.170 0.000 0.000 0.240 80 I C 3.011 178.938 176.117 -0.317 0.000 1.084 80 I CA 0.983 62.088 61.300 -0.326 0.000 1.365 80 I CB -0.435 37.244 38.000 -0.535 0.000 1.064 80 I HN 0.346 nan 8.210 nan 0.000 0.410 81 A N 0.331 122.982 122.820 -0.282 0.000 1.908 81 A HA -0.280 4.040 4.320 0.000 0.000 0.218 81 A C 2.281 179.648 177.584 -0.361 0.000 1.181 81 A CA 2.006 53.819 52.037 -0.373 0.000 0.627 81 A CB -0.633 18.138 19.000 -0.380 0.000 0.818 81 A HN 0.373 nan 8.150 nan 0.000 0.445 82 M N -0.123 119.339 119.600 -0.229 0.000 2.159 82 M HA -0.024 4.456 4.480 0.000 0.000 0.263 82 M C 2.160 178.380 176.300 -0.134 0.000 1.063 82 M CA 1.644 56.852 55.300 -0.153 0.000 1.110 82 M CB -0.478 32.065 32.600 -0.094 0.000 1.374 82 M HN 0.400 nan 8.290 nan 0.000 0.411 83 A N -0.417 122.314 122.820 -0.148 0.000 1.898 83 A HA -0.072 4.249 4.320 0.000 0.000 0.216 83 A C 2.114 179.632 177.584 -0.110 0.000 1.181 83 A CA 1.392 53.359 52.037 -0.116 0.000 0.620 83 A CB -1.020 17.909 19.000 -0.119 0.000 0.819 83 A HN 0.532 nan 8.150 nan 0.000 0.442 84 L N 0.142 121.255 121.223 -0.183 0.000 2.131 84 L HA -0.154 4.186 4.340 0.000 0.000 0.210 84 L C 2.724 179.542 176.870 -0.086 0.000 1.092 84 L CA 1.751 56.444 54.840 -0.245 0.000 0.759 84 L CB -0.678 41.041 42.059 -0.568 0.000 0.903 84 L HN 0.658 nan 8.230 nan 0.000 0.435 85 T N -4.556 109.951 114.554 -0.078 0.000 3.081 85 T HA 0.254 4.604 4.350 0.000 0.000 0.255 85 T C 1.367 176.075 174.700 0.013 0.000 1.113 85 T CA 0.612 62.717 62.100 0.008 0.000 1.082 85 T CB 0.776 69.618 68.868 -0.044 0.000 0.939 85 T HN 0.459 nan 8.240 nan 0.000 0.506 86 G N -0.321 108.474 108.800 -0.009 0.000 2.367 86 G HA2 0.105 4.065 3.960 0.000 0.000 0.181 86 G HA3 0.105 4.065 3.960 0.000 0.000 0.181 86 G C 0.444 175.337 174.900 -0.012 0.000 1.000 86 G CA -0.114 44.985 45.100 -0.001 0.000 0.693 86 G HN 0.891 nan 8.290 nan 0.000 0.480 87 G N -0.636 108.148 108.800 -0.025 0.000 3.019 87 G HA2 0.802 4.762 3.960 0.000 0.000 0.152 87 G HA3 0.802 4.762 3.960 0.000 0.000 0.152 87 G C -0.446 174.433 174.900 -0.034 0.000 1.320 87 G CA -0.137 44.953 45.100 -0.016 0.000 1.013 87 G HN 1.048 nan 8.290 nan 0.000 0.593 88 I N -2.094 118.459 120.570 -0.029 0.000 3.066 88 I HA 0.637 4.807 4.170 0.000 0.000 0.307 88 I C -0.652 175.424 176.117 -0.069 0.000 1.366 88 I CA -0.864 60.385 61.300 -0.085 0.000 0.972 88 I CB 2.205 40.132 38.000 -0.121 0.000 1.307 88 I HN 0.803 nan 8.210 nan 0.000 0.470 89 G N 2.713 111.415 108.800 -0.163 0.000 2.563 89 G HA2 0.702 4.662 3.960 0.000 0.000 0.302 89 G HA3 0.702 4.662 3.960 0.000 0.000 0.302 89 G C -2.096 172.660 174.900 -0.240 0.000 1.301 89 G CA -0.367 44.685 45.100 -0.080 0.000 0.965 89 G HN 0.306 nan 8.290 nan 0.000 0.480 90 F N 1.546 121.502 119.950 0.010 0.000 2.445 90 F HA 0.395 4.922 4.527 0.000 0.000 0.348 90 F C 0.359 176.183 175.800 0.040 0.000 1.125 90 F CA -0.956 57.056 58.000 0.020 0.000 0.983 90 F CB 1.676 40.697 39.000 0.035 0.000 1.198 90 F HN 0.099 nan 8.300 nan 0.000 0.436 91 I N 3.956 124.599 120.570 0.122 0.000 2.692 91 I HA -0.006 4.164 4.170 0.000 0.000 0.284 91 I C 0.978 177.177 176.117 0.137 0.000 1.159 91 I CA -0.195 61.147 61.300 0.070 0.000 1.423 91 I CB -0.003 37.970 38.000 -0.045 0.000 1.380 91 I HN 0.625 nan 8.210 nan 0.000 0.580 92 H N 5.701 124.871 119.070 0.167 0.000 2.679 92 H HA 0.126 4.682 4.556 0.000 0.000 0.369 92 H C -0.144 175.310 175.328 0.209 0.000 1.178 92 H CA -0.210 55.942 56.048 0.173 0.000 1.419 92 H CB 0.414 30.234 29.762 0.098 0.000 1.458 92 H HN 0.763 nan 8.280 nan 0.000 0.605 93 H N 0.031 119.223 119.070 0.203 0.000 2.528 93 H HA 0.170 4.726 4.556 0.000 0.000 0.282 93 H C 0.071 175.521 175.328 0.203 0.000 1.097 93 H CA -0.563 55.563 56.048 0.131 0.000 1.121 93 H CB -0.327 29.487 29.762 0.087 0.000 1.590 93 H HN 0.673 nan 8.280 nan 0.000 0.553 94 N N 1.755 120.578 118.700 0.204 0.000 3.259 94 N HA 0.150 4.890 4.740 0.000 0.000 0.308 94 N C -0.795 174.806 175.510 0.151 0.000 1.334 94 N CA 0.243 53.327 53.050 0.056 0.000 1.202 94 N CB -0.042 38.395 38.487 -0.084 0.000 1.485 94 N HN 0.579 nan 8.380 nan 0.000 0.549 95 C N -1.757 117.613 119.300 0.116 0.000 3.272 95 C HA 0.500 4.960 4.460 0.000 0.000 0.363 95 C C 0.424 175.453 174.990 0.066 0.000 1.514 95 C CA -0.982 58.044 59.018 0.014 0.000 1.185 95 C CB 0.757 28.495 27.740 -0.002 0.000 1.716 95 C HN 0.362 nan 8.230 nan 0.000 0.440 96 T N -1.656 112.935 114.554 0.061 0.000 2.899 96 T HA 0.437 4.787 4.350 0.000 0.000 0.295 96 T C -1.907 172.883 174.700 0.149 0.000 1.033 96 T CA -0.578 61.592 62.100 0.116 0.000 1.084 96 T CB 0.519 69.457 68.868 0.116 0.000 0.979 96 T HN 0.597 nan 8.240 nan 0.000 0.532 97 P HA -0.084 nan 4.420 nan 0.000 0.216 97 P C 1.247 178.559 177.300 0.019 0.000 1.150 97 P CA 0.998 64.115 63.100 0.027 0.000 0.837 97 P CB 0.087 31.744 31.700 -0.071 0.000 0.786 98 E N -1.387 118.859 120.200 0.076 0.000 2.031 98 E HA -0.178 4.172 4.350 0.000 0.000 0.193 98 E C 1.761 178.418 176.600 0.095 0.000 0.994 98 E CA 1.081 57.526 56.400 0.075 0.000 0.800 98 E CB -1.215 28.552 29.700 0.111 0.000 0.752 98 E HN 0.217 nan 8.360 nan 0.000 0.447 99 F N 1.501 121.449 119.950 -0.004 0.000 2.069 99 F HA -0.263 4.264 4.527 0.000 0.000 0.298 99 F C 2.483 178.256 175.800 -0.045 0.000 1.113 99 F CA 1.951 59.943 58.000 -0.013 0.000 1.214 99 F CB -0.171 38.830 39.000 0.001 0.000 0.978 99 F HN 0.001 nan 8.300 nan 0.000 0.474 100 Q N 0.115 120.011 119.800 0.161 0.000 2.061 100 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 100 Q C 2.333 178.274 176.000 -0.099 0.000 0.984 100 Q CA 1.727 57.532 55.803 0.003 0.000 0.846 100 Q CB -0.458 28.306 28.738 0.044 0.000 0.902 100 Q HN 0.531 nan 8.270 nan 0.000 0.421 101 A N 0.765 123.542 122.820 -0.072 0.000 1.972 101 A HA -0.235 4.085 4.320 0.000 0.000 0.219 101 A C 1.741 179.257 177.584 -0.113 0.000 1.169 101 A CA 1.798 53.781 52.037 -0.091 0.000 0.635 101 A CB -0.780 18.172 19.000 -0.080 0.000 0.810 101 A HN 0.526 nan 8.150 nan 0.000 0.446 102 N N -0.298 118.315 118.700 -0.144 0.000 2.188 102 N HA -0.130 4.610 4.740 0.000 0.000 0.184 102 N C 1.567 176.946 175.510 -0.218 0.000 1.018 102 N CA 1.434 54.383 53.050 -0.169 0.000 0.858 102 N CB -0.138 38.233 38.487 -0.193 0.000 0.989 102 N HN 0.370 nan 8.380 nan 0.000 0.426 103 E N -0.109 119.908 120.200 -0.305 0.000 2.106 103 E HA -0.075 4.275 4.350 0.000 0.000 0.192 103 E C 2.044 178.542 176.600 -0.169 0.000 0.984 103 E CA 0.610 56.842 56.400 -0.279 0.000 0.806 103 E CB -0.345 29.159 29.700 -0.328 0.000 0.750 103 E HN 0.256 nan 8.360 nan 0.000 0.458 104 V N 1.252 121.079 119.914 -0.144 0.000 2.358 104 V HA -0.193 3.927 4.120 0.000 0.000 0.246 104 V C 2.593 178.633 176.094 -0.091 0.000 1.047 104 V CA 1.738 63.971 62.300 -0.112 0.000 1.035 104 V CB -0.514 31.247 31.823 -0.104 0.000 0.658 104 V HN 0.176 nan 8.190 nan 0.000 0.452 105 R N 0.367 120.815 120.500 -0.086 0.000 2.081 105 R HA -0.192 4.148 4.340 0.000 0.000 0.235 105 R C 2.412 178.687 176.300 -0.043 0.000 1.131 105 R CA 1.731 57.795 56.100 -0.060 0.000 0.960 105 R CB -0.160 30.105 30.300 -0.058 0.000 0.856 105 R HN 0.485 nan 8.270 nan 0.000 0.436 106 K N -0.257 120.108 120.400 -0.058 0.000 2.009 106 K HA -0.127 4.193 4.320 0.000 0.000 0.210 106 K C 2.066 178.672 176.600 0.010 0.000 1.049 106 K CA 1.778 58.049 56.287 -0.026 0.000 0.929 106 K CB -0.180 32.286 32.500 -0.056 0.000 0.714 106 K HN 0.032 nan 8.250 nan 0.000 0.440 107 V N 2.006 121.898 119.914 -0.037 0.000 2.295 107 V HA -0.254 3.866 4.120 0.000 0.000 0.246 107 V C 2.167 178.267 176.094 0.010 0.000 1.049 107 V CA 1.648 63.924 62.300 -0.040 0.000 1.024 107 V CB -0.372 31.394 31.823 -0.096 0.000 0.648 107 V HN 0.249 nan 8.190 nan 0.000 0.447 108 K N 0.284 120.676 120.400 -0.014 0.000 2.103 108 K HA -0.157 4.163 4.320 0.000 0.000 0.207 108 K C 1.936 178.552 176.600 0.027 0.000 1.048 108 K CA 1.278 57.563 56.287 -0.004 0.000 0.930 108 K CB -0.352 32.132 32.500 -0.026 0.000 0.716 108 K HN 0.273 nan 8.250 nan 0.000 0.444 109 K N -0.192 120.228 120.400 0.033 0.000 2.444 109 K HA 0.030 4.350 4.320 0.000 0.000 0.193 109 K C 1.462 178.095 176.600 0.055 0.000 1.024 109 K CA -0.025 56.281 56.287 0.031 0.000 1.077 109 K CB -0.264 32.243 32.500 0.012 0.000 0.833 109 K HN 0.144 nan 8.250 nan 0.000 0.517 110 Y N 0.830 121.112 120.300 -0.031 0.000 2.224 110 Y HA -0.067 4.483 4.550 0.000 0.000 0.289 110 Y C 0.199 176.090 175.900 -0.015 0.000 1.146 110 Y CA 1.104 59.189 58.100 -0.025 0.000 1.182 110 Y CB 0.481 38.921 38.460 -0.033 0.000 0.983 110 Y HN 0.004 nan 8.280 nan 0.000 0.524 111 E N -0.656 119.559 120.200 0.025 0.000 2.275 111 E HA 0.205 4.555 4.350 0.000 0.000 0.270 111 E C -0.554 176.042 176.600 -0.007 0.000 0.882 111 E CA -0.280 56.095 56.400 -0.041 0.000 0.758 111 E CB 1.726 31.462 29.700 0.060 0.000 1.195 111 E HN 0.353 nan 8.360 nan 0.000 0.419 112 Q N 2.202 121.981 119.800 -0.034 0.000 2.519 112 Q HA 0.286 4.626 4.340 0.000 0.000 0.248 112 Q C 0.868 176.860 176.000 -0.014 0.000 0.804 112 Q CA 0.191 55.987 55.803 -0.011 0.000 0.979 112 Q CB 1.452 30.183 28.738 -0.012 0.000 1.282 112 Q HN 0.810 nan 8.270 nan 0.000 0.558 113 G N 1.680 110.438 108.800 -0.069 0.000 2.728 113 G HA2 -0.313 3.647 3.960 0.000 0.000 0.269 113 G HA3 -0.313 3.647 3.960 0.000 0.000 0.269 113 G C -0.510 174.280 174.900 -0.183 0.000 1.334 113 G CA -0.074 44.935 45.100 -0.152 0.000 0.974 113 G HN 0.208 nan 8.290 nan 0.000 0.550 114 F N 3.417 123.363 119.950 -0.007 0.000 2.613 114 F HA 0.421 4.948 4.527 0.000 0.000 0.341 114 F C 1.578 177.373 175.800 -0.008 0.000 1.288 114 F CA 0.219 58.215 58.000 -0.007 0.000 1.103 114 F CB -0.247 38.750 39.000 -0.004 0.000 1.423 114 F HN 0.528 nan 8.300 nan 0.000 0.651 115 I N -0.081 120.558 120.570 0.115 0.000 2.533 115 I HA 0.187 4.357 4.170 0.000 0.000 0.284 115 I C 0.543 176.712 176.117 0.087 0.000 1.109 115 I CA 0.051 61.395 61.300 0.073 0.000 1.412 115 I CB 1.020 39.035 38.000 0.025 0.000 1.396 115 I HN 0.343 nan 8.210 nan 0.000 0.543 116 T N 4.156 118.750 114.554 0.066 0.000 3.004 116 T HA -0.080 4.270 4.350 0.000 0.000 0.243 116 T C 1.532 176.251 174.700 0.032 0.000 1.020 116 T CA 0.943 63.073 62.100 0.050 0.000 1.145 116 T CB -0.279 68.611 68.868 0.037 0.000 0.876 116 T HN 0.859 nan 8.240 nan 0.000 0.449 117 D N 2.866 123.281 120.400 0.025 0.000 2.154 117 D HA -0.141 4.499 4.640 0.000 0.000 0.190 117 D C -0.497 175.813 176.300 0.016 0.000 1.003 117 D CA 1.676 55.686 54.000 0.017 0.000 0.849 117 D CB -1.885 38.923 40.800 0.014 0.000 0.942 117 D HN 0.433 nan 8.370 nan 0.000 0.446 118 P HA 0.544 nan 4.420 nan 0.000 0.226 118 P C -0.097 177.214 177.300 0.019 0.000 1.758 118 P CA 0.885 63.993 63.100 0.014 0.000 0.896 118 P CB -0.631 31.075 31.700 0.009 0.000 1.784 119 V N -2.381 117.547 119.914 0.022 0.000 4.414 119 V HA 0.605 4.725 4.120 0.000 0.000 0.281 119 V C -0.466 175.642 176.094 0.022 0.000 0.943 119 V CA 0.087 62.402 62.300 0.026 0.000 1.430 119 V CB 0.066 31.914 31.823 0.042 0.000 0.637 119 V HN 0.622 nan 8.190 nan 0.000 0.476 126 R N -1.394 119.111 120.500 0.009 0.000 2.694 126 R HA 0.831 5.171 4.340 0.000 0.000 0.268 126 R C 1.066 177.370 176.300 0.008 0.000 1.061 126 R CA 1.057 57.162 56.100 0.009 0.000 1.133 126 R CB -0.315 29.989 30.300 0.008 0.000 1.020 126 R HN 2.204 nan 8.270 nan 0.000 0.475 127 V N 0.221 120.140 119.914 0.008 0.000 3.669 127 V HA 0.680 4.800 4.120 0.000 0.000 0.203 127 V C 1.662 177.759 176.094 0.005 0.000 1.149 127 V CA 2.204 64.508 62.300 0.007 0.000 1.346 127 V CB -1.591 30.236 31.823 0.007 0.000 1.510 127 V HN 2.014 nan 8.190 nan 0.000 0.506 132 E N 1.192 121.394 120.200 0.003 0.000 2.492 132 E HA 0.458 4.808 4.350 0.000 0.000 0.266 132 E C 0.306 176.909 176.600 0.005 0.000 1.047 132 E CA 0.283 56.685 56.400 0.004 0.000 0.968 132 E CB 0.116 29.819 29.700 0.006 0.000 0.960 132 E HN 2.345 nan 8.360 nan 0.000 0.452 133 A N 1.126 123.949 122.820 0.005 0.000 2.985 133 A HA 0.605 4.925 4.320 0.000 0.000 0.303 133 A C 0.890 178.477 177.584 0.005 0.000 1.048 133 A CA 0.627 52.667 52.037 0.005 0.000 1.016 133 A CB -0.649 18.353 19.000 0.004 0.000 1.118 133 A HN 1.082 nan 8.150 nan 0.000 0.529 151 G N -0.103 108.699 108.800 0.003 0.000 2.595 151 G HA2 0.391 4.351 3.960 0.000 0.000 0.297 151 G HA3 0.391 4.351 3.960 0.000 0.000 0.297 151 G C 0.938 175.840 174.900 0.004 0.000 1.181 151 G CA 2.493 47.595 45.100 0.003 0.000 0.963 151 G HN 3.224 nan 8.290 nan 0.000 0.541 152 S N -1.188 114.515 115.700 0.004 0.000 2.865 152 S HA 0.745 5.215 4.470 0.000 0.000 0.229 152 S C 0.644 175.247 174.600 0.005 0.000 0.759 152 S CA 1.245 59.448 58.200 0.004 0.000 1.142 152 S CB -0.205 62.998 63.200 0.004 0.000 1.380 152 S HN 2.253 nan 8.310 nan 0.000 0.525 153 R N 0.837 121.341 120.500 0.006 0.000 2.633 153 R HA 0.627 4.967 4.340 0.000 0.000 0.357 153 R C 1.384 177.688 176.300 0.006 0.000 0.923 153 R CA 0.576 56.681 56.100 0.007 0.000 1.046 153 R CB -1.958 28.347 30.300 0.009 0.000 0.924 153 R HN 1.654 nan 8.270 nan 0.000 0.413 154 L N 0.921 122.148 121.223 0.006 0.000 2.313 154 L HA 0.557 4.897 4.340 0.000 0.000 0.214 154 L C 1.459 178.331 176.870 0.005 0.000 1.119 154 L CA 2.260 57.103 54.840 0.005 0.000 0.809 154 L CB -1.426 40.635 42.059 0.004 0.000 0.933 154 L HN 1.560 nan 8.230 nan 0.000 0.449 179 M N -0.035 119.566 119.600 0.002 0.000 3.231 179 M HA 0.051 4.531 4.480 0.000 0.000 0.286 179 M C 1.410 177.711 176.300 0.002 0.000 1.056 179 M CA 2.776 58.077 55.300 0.002 0.000 1.066 179 M CB -2.250 30.351 32.600 0.002 0.000 1.191 179 M HN 1.968 nan 8.290 nan 0.000 0.569 180 T N 4.196 118.751 114.554 0.002 0.000 2.695 180 T HA 0.313 4.663 4.350 0.000 0.000 0.264 180 T C 0.378 175.080 174.700 0.002 0.000 0.993 180 T CA -0.024 62.077 62.100 0.002 0.000 1.248 180 T CB -0.884 67.985 68.868 0.001 0.000 0.946 180 T HN 0.679 nan 8.240 nan 0.000 0.526 181 K N 2.670 123.071 120.400 0.002 0.000 2.380 181 K HA 0.118 4.438 4.320 0.000 0.000 0.267 181 K C 0.327 176.929 176.600 0.003 0.000 0.990 181 K CA -0.802 55.487 56.287 0.003 0.000 0.946 181 K CB 0.704 33.206 32.500 0.002 0.000 0.937 181 K HN 0.203 nan 8.250 nan 0.000 0.491 182 R N 2.411 122.913 120.500 0.004 0.000 2.878 182 R HA -0.047 4.293 4.340 0.000 0.000 0.239 182 R C 0.242 176.545 176.300 0.004 0.000 1.515 182 R CA 0.509 56.612 56.100 0.005 0.000 1.210 182 R CB -1.018 29.286 30.300 0.005 0.000 1.209 182 R HN 1.046 nan 8.270 nan 0.000 0.610 183 E N 0.255 120.457 120.200 0.004 0.000 1.637 183 E HA -0.036 4.314 4.350 0.000 0.000 0.219 183 E C -0.110 176.492 176.600 0.003 0.000 1.053 183 E CA -0.115 56.286 56.400 0.003 0.000 1.275 183 E CB -0.399 29.302 29.700 0.003 0.000 4.322 183 E HN 0.239 nan 8.360 nan 0.000 0.847 184 D N 1.230 121.632 120.400 0.002 0.000 2.346 184 D HA 0.240 4.880 4.640 0.000 0.000 0.206 184 D C 0.254 176.555 176.300 0.002 0.000 1.001 184 D CA 0.335 54.336 54.000 0.002 0.000 0.871 184 D CB 0.788 41.589 40.800 0.001 0.000 0.943 184 D HN 0.067 nan 8.370 nan 0.000 0.518 185 L N 1.369 122.593 121.223 0.003 0.000 2.350 185 L HA 0.274 4.614 4.340 0.000 0.000 0.275 185 L C -0.066 176.806 176.870 0.004 0.000 1.099 185 L CA -0.786 54.056 54.840 0.003 0.000 0.808 185 L CB 1.579 43.641 42.059 0.004 0.000 1.149 185 L HN -0.082 nan 8.230 nan 0.000 0.442 186 V N 5.293 125.209 119.914 0.004 0.000 2.583 186 V HA 0.458 4.578 4.120 0.000 0.000 0.287 186 V C -0.228 175.872 176.094 0.010 0.000 1.051 186 V CA -0.043 62.261 62.300 0.006 0.000 1.010 186 V CB 1.636 33.461 31.823 0.003 0.000 0.988 186 V HN 0.488 nan 8.190 nan 0.000 0.478 187 V N 5.026 124.948 119.914 0.013 0.000 3.126 187 V HA 0.975 5.095 4.120 0.000 0.000 0.314 187 V C 0.135 176.245 176.094 0.027 0.000 1.138 187 V CA -0.157 62.155 62.300 0.021 0.000 1.034 187 V CB 2.111 33.945 31.823 0.019 0.000 1.075 187 V HN 1.333 nan 8.190 nan 0.000 0.442 188 A N 2.534 125.378 122.820 0.041 0.000 2.422 188 A HA 0.928 5.248 4.320 0.000 0.000 0.302 188 A C -3.065 174.552 177.584 0.054 0.000 1.041 188 A CA -1.763 50.305 52.037 0.052 0.000 0.708 188 A CB 1.874 20.918 19.000 0.074 0.000 1.257 188 A HN 0.581 nan 8.150 nan 0.000 0.414 189 P HA 0.363 nan 4.420 nan 0.000 0.272 189 P C -0.159 177.153 177.300 0.019 0.000 1.223 189 P CA 0.039 63.154 63.100 0.024 0.000 0.784 189 P CB 0.755 32.465 31.700 0.017 0.000 0.923 190 A N 1.780 124.592 122.820 -0.012 0.000 2.388 190 A HA 0.535 4.855 4.320 0.000 0.000 0.257 190 A C 1.319 178.862 177.584 -0.069 0.000 1.095 190 A CA 0.542 52.542 52.037 -0.062 0.000 0.791 190 A CB -0.906 18.051 19.000 -0.071 0.000 1.029 190 A HN 0.815 nan 8.150 nan 0.000 0.489 191 G N 0.868 109.596 108.800 -0.120 0.000 2.218 191 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 191 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 191 G C 0.451 175.328 174.900 -0.038 0.000 0.994 191 G CA 0.149 45.198 45.100 -0.085 0.000 0.637 191 G HN 1.687 nan 8.290 nan 0.000 0.505 192 I N -0.890 119.683 120.570 0.005 0.000 3.433 192 I HA 0.758 4.928 4.170 0.000 0.000 0.265 192 I C 0.597 176.797 176.117 0.139 0.000 1.186 192 I CA 0.152 61.498 61.300 0.077 0.000 1.008 192 I CB 0.791 38.862 38.000 0.119 0.000 1.552 192 I HN 0.134 nan 8.210 nan 0.000 0.790 193 T N -0.081 114.573 114.554 0.167 0.000 2.910 193 T HA 0.466 4.816 4.350 0.000 0.000 0.287 193 T C 0.833 175.649 174.700 0.193 0.000 1.050 193 T CA -0.819 61.407 62.100 0.210 0.000 1.011 193 T CB 1.218 70.153 68.868 0.111 0.000 1.195 193 T HN 0.640 nan 8.240 nan 0.000 0.540 194 L N 1.073 122.378 121.223 0.137 0.000 2.079 194 L HA -0.040 4.300 4.340 0.000 0.000 0.210 194 L C 2.593 179.455 176.870 -0.014 0.000 1.081 194 L CA 1.419 56.249 54.840 -0.016 0.000 0.752 194 L CB -0.462 41.576 42.059 -0.034 0.000 0.896 194 L HN 0.584 nan 8.230 nan 0.000 0.433 195 K N 0.831 121.242 120.400 0.018 0.000 2.009 195 K HA -0.203 4.117 4.320 0.000 0.000 0.210 195 K C 1.864 178.470 176.600 0.009 0.000 1.049 195 K CA 1.688 57.980 56.287 0.009 0.000 0.929 195 K CB -0.167 32.344 32.500 0.017 0.000 0.714 195 K HN 0.311 nan 8.250 nan 0.000 0.440 196 E N -0.216 120.001 120.200 0.028 0.000 2.058 196 E HA -0.201 4.149 4.350 0.000 0.000 0.194 196 E C 2.031 178.644 176.600 0.020 0.000 0.997 196 E CA 1.216 57.635 56.400 0.030 0.000 0.801 196 E CB -0.327 29.404 29.700 0.051 0.000 0.746 196 E HN 0.443 nan 8.360 nan 0.000 0.450 197 A N 2.063 124.896 122.820 0.020 0.000 1.917 197 A HA -0.307 4.013 4.320 0.000 0.000 0.219 197 A C 2.054 179.614 177.584 -0.040 0.000 1.182 197 A CA 1.865 53.892 52.037 -0.017 0.000 0.633 197 A CB -0.823 18.117 19.000 -0.099 0.000 0.819 197 A HN 0.255 nan 8.150 nan 0.000 0.448 198 N N -0.389 118.285 118.700 -0.043 0.000 2.025 198 N HA -0.222 4.518 4.740 0.000 0.000 0.194 198 N C 1.914 177.408 175.510 -0.027 0.000 1.044 198 N CA 1.957 54.982 53.050 -0.042 0.000 0.851 198 N CB -0.304 38.160 38.487 -0.038 0.000 1.036 198 N HN 0.713 nan 8.380 nan 0.000 0.422 199 E N 0.585 120.776 120.200 -0.016 0.000 2.051 199 E HA -0.126 4.224 4.350 0.000 0.000 0.192 199 E C 2.298 178.893 176.600 -0.008 0.000 0.991 199 E CA 0.923 57.317 56.400 -0.010 0.000 0.799 199 E CB -0.162 29.535 29.700 -0.005 0.000 0.748 199 E HN 0.398 nan 8.360 nan 0.000 0.449 200 I N 0.439 121.008 120.570 -0.003 0.000 2.285 200 I HA -0.256 3.914 4.170 0.000 0.000 0.253 200 I C 1.136 177.251 176.117 -0.003 0.000 1.104 200 I CA 0.713 62.014 61.300 0.001 0.000 1.372 200 I CB -0.003 38.003 38.000 0.010 0.000 1.057 200 I HN 0.209 nan 8.210 nan 0.000 0.431 201 L N 0.639 121.856 121.223 -0.011 0.000 2.625 201 L HA 0.300 4.640 4.340 0.000 0.000 0.255 201 L C 0.043 176.903 176.870 -0.017 0.000 1.493 201 L CA -0.347 54.485 54.840 -0.013 0.000 0.796 201 L CB 0.464 42.514 42.059 -0.015 0.000 1.064 201 L HN -0.077 nan 8.230 nan 0.000 0.516 202 Q N 3.154 122.946 119.800 -0.014 0.000 2.736 202 Q HA 0.228 4.569 4.340 0.000 0.000 0.234 202 Q C 0.155 176.145 176.000 -0.016 0.000 1.354 202 Q CA 0.552 56.345 55.803 -0.016 0.000 0.891 202 Q CB -0.214 28.516 28.738 -0.013 0.000 1.665 202 Q HN 0.697 nan 8.270 nan 0.000 0.563 203 R N -0.500 119.989 120.500 -0.019 0.000 3.096 203 R HA 0.647 4.987 4.340 0.000 0.000 0.093 203 R C -0.617 175.670 176.300 -0.021 0.000 0.502 203 R CA -0.109 55.981 56.100 -0.018 0.000 0.279 203 R CB -0.365 29.926 30.300 -0.014 0.000 0.561 203 R HN 0.230 nan 8.270 nan 0.000 0.316 204 S N 0.030 115.717 115.700 -0.020 0.000 2.685 204 S HA 0.809 5.279 4.470 0.000 0.000 0.282 204 S C -0.401 174.185 174.600 -0.023 0.000 1.159 204 S CA 0.377 58.563 58.200 -0.023 0.000 0.833 204 S CB 1.721 64.909 63.200 -0.020 0.000 1.151 204 S HN 1.126 nan 8.310 nan 0.000 0.485 210 P HA 0.179 nan 4.420 nan 0.000 0.276 210 P C -0.727 176.609 177.300 0.060 0.000 1.243 210 P CA -0.252 62.871 63.100 0.039 0.000 0.768 210 P CB 0.930 32.645 31.700 0.025 0.000 0.856 211 I N 4.382 125.007 120.570 0.091 0.000 2.365 211 I HA 0.246 4.416 4.170 0.000 0.000 0.291 211 I C 0.639 176.789 176.117 0.055 0.000 1.004 211 I CA -0.731 60.632 61.300 0.105 0.000 1.311 211 I CB 1.352 39.462 38.000 0.182 0.000 1.401 211 I HN 0.089 nan 8.210 nan 0.000 0.491 212 V N 6.747 126.683 119.914 0.037 0.000 2.513 212 V HA 0.358 4.478 4.120 0.000 0.000 0.299 212 V C 0.154 176.251 176.094 0.004 0.000 1.035 212 V CA -0.796 61.515 62.300 0.018 0.000 0.889 212 V CB 2.123 33.956 31.823 0.017 0.000 0.988 212 V HN 0.735 nan 8.190 nan 0.000 0.440 213 N N 3.231 121.929 118.700 -0.002 0.000 2.421 213 N HA 0.140 4.880 4.740 0.000 0.000 0.285 213 N C 0.906 176.412 175.510 -0.007 0.000 1.027 213 N CA -0.152 52.892 53.050 -0.011 0.000 0.918 213 N CB 1.729 40.207 38.487 -0.015 0.000 1.152 213 N HN 0.793 nan 8.380 nan 0.000 0.485 214 E N 3.591 123.786 120.200 -0.009 0.000 2.689 214 E HA -0.370 3.980 4.350 0.000 0.000 0.247 214 E C 0.304 176.902 176.600 -0.003 0.000 1.031 214 E CA 2.470 58.866 56.400 -0.006 0.000 1.400 214 E CB -0.598 29.097 29.700 -0.008 0.000 1.296 214 E HN 0.745 nan 8.360 nan 0.000 0.475 215 N N 1.421 120.119 118.700 -0.004 0.000 2.627 215 N HA -0.042 4.698 4.740 0.000 0.000 0.196 215 N C -0.310 175.200 175.510 -0.000 0.000 1.268 215 N CA 1.175 54.223 53.050 -0.002 0.000 0.904 215 N CB -0.147 38.338 38.487 -0.002 0.000 1.016 215 N HN 0.388 nan 8.380 nan 0.000 0.448 216 D N 0.276 120.676 120.400 0.001 0.000 2.800 216 D HA -0.172 4.468 4.640 0.000 0.000 0.232 216 D C -1.020 175.282 176.300 0.004 0.000 1.137 216 D CA 0.499 54.501 54.000 0.003 0.000 0.718 216 D CB -0.869 39.933 40.800 0.004 0.000 1.084 216 D HN 0.648 nan 8.370 nan 0.000 0.432 217 E N 0.171 120.373 120.200 0.003 0.000 2.175 217 E HA 0.377 4.727 4.350 0.000 0.000 0.278 217 E C 0.292 176.896 176.600 0.006 0.000 0.969 217 E CA -1.093 55.309 56.400 0.004 0.000 0.796 217 E CB 1.805 31.506 29.700 0.001 0.000 1.104 217 E HN 0.071 nan 8.360 nan 0.000 0.395 218 L N 4.538 125.767 121.223 0.010 0.000 2.745 218 L HA -0.076 4.264 4.340 0.000 0.000 0.273 218 L C 0.427 177.306 176.870 0.014 0.000 1.156 218 L CA 0.610 55.459 54.840 0.016 0.000 0.982 218 L CB 0.813 42.882 42.059 0.017 0.000 1.295 218 L HN 0.733 nan 8.230 nan 0.000 0.483 219 V N 5.039 124.962 119.914 0.015 0.000 3.471 219 V HA 0.613 4.733 4.120 0.000 0.000 0.258 219 V C 0.782 176.887 176.094 0.019 0.000 1.192 219 V CA 0.931 63.233 62.300 0.003 0.000 1.116 219 V CB 0.113 31.925 31.823 -0.019 0.000 0.792 219 V HN 1.010 nan 8.190 nan 0.000 0.459 220 A N -0.815 122.039 122.820 0.055 0.000 2.456 220 A HA 0.700 5.020 4.320 0.000 0.000 0.294 220 A C -1.585 176.077 177.584 0.131 0.000 1.057 220 A CA -0.429 51.674 52.037 0.110 0.000 0.623 220 A CB 0.859 19.962 19.000 0.173 0.000 1.338 220 A HN 0.113 nan 8.150 nan 0.000 0.464 221 I N -0.279 120.380 120.570 0.147 0.000 3.102 221 I HA 0.600 4.770 4.170 0.000 0.000 0.310 221 I C -1.338 174.799 176.117 0.033 0.000 1.246 221 I CA -0.816 60.533 61.300 0.082 0.000 0.979 221 I CB 2.473 40.495 38.000 0.036 0.000 1.267 221 I HN 0.725 nan 8.210 nan 0.000 0.451 222 I N 1.093 121.629 120.570 -0.058 0.000 2.563 222 I HA 0.649 4.819 4.170 0.000 0.000 0.285 222 I C -0.336 175.707 176.117 -0.122 0.000 1.123 222 I CA -0.733 60.461 61.300 -0.177 0.000 1.059 222 I CB 1.743 39.513 38.000 -0.384 0.000 1.229 222 I HN 0.515 nan 8.210 nan 0.000 0.442 223 A N 4.714 127.470 122.820 -0.106 0.000 2.401 223 A HA 0.439 4.759 4.320 0.000 0.000 0.259 223 A C 1.153 178.682 177.584 -0.092 0.000 1.103 223 A CA -0.284 51.703 52.037 -0.083 0.000 0.789 223 A CB 0.688 19.644 19.000 -0.074 0.000 1.035 223 A HN 0.874 nan 8.150 nan 0.000 0.491 224 R N 0.838 121.295 120.500 -0.073 0.000 2.103 224 R HA -0.158 4.182 4.340 0.000 0.000 0.242 224 R C 2.411 178.669 176.300 -0.070 0.000 1.142 224 R CA 2.632 58.692 56.100 -0.068 0.000 0.960 224 R CB -0.883 29.387 30.300 -0.050 0.000 0.858 224 R HN 0.979 nan 8.270 nan 0.000 0.439 225 T N -1.392 113.119 114.554 -0.071 0.000 2.737 225 T HA -0.175 4.175 4.350 0.000 0.000 0.269 225 T C 1.291 175.938 174.700 -0.089 0.000 1.040 225 T CA 1.661 63.715 62.100 -0.077 0.000 1.142 225 T CB -0.344 68.472 68.868 -0.088 0.000 0.861 225 T HN 0.140 nan 8.240 nan 0.000 0.456 226 D N 1.355 121.695 120.400 -0.101 0.000 2.117 226 D HA 0.021 4.661 4.640 0.000 0.000 0.198 226 D C 2.001 178.257 176.300 -0.074 0.000 0.982 226 D CA 0.617 54.557 54.000 -0.099 0.000 0.828 226 D CB -0.350 40.382 40.800 -0.113 0.000 0.967 226 D HN 0.277 nan 8.370 nan 0.000 0.464 227 L N 1.088 122.260 121.223 -0.085 0.000 2.191 227 L HA -0.099 4.241 4.340 0.000 0.000 0.212 227 L C 2.200 179.042 176.870 -0.047 0.000 1.103 227 L CA 1.248 56.044 54.840 -0.073 0.000 0.769 227 L CB -0.741 41.267 42.059 -0.085 0.000 0.908 227 L HN 0.003 nan 8.230 nan 0.000 0.438 228 K N 0.215 120.588 120.400 -0.046 0.000 1.991 228 K HA -0.165 4.155 4.320 0.000 0.000 0.207 228 K C 2.076 178.667 176.600 -0.015 0.000 1.045 228 K CA 1.231 57.495 56.287 -0.039 0.000 0.937 228 K CB 0.027 32.503 32.500 -0.040 0.000 0.720 228 K HN 0.166 nan 8.250 nan 0.000 0.438 229 K N 0.735 121.151 120.400 0.026 0.000 2.103 229 K HA -0.185 4.136 4.320 0.000 0.000 0.207 229 K C 2.095 178.808 176.600 0.190 0.000 1.048 229 K CA 1.775 58.159 56.287 0.161 0.000 0.930 229 K CB -0.310 32.266 32.500 0.127 0.000 0.716 229 K HN 0.365 nan 8.250 nan 0.000 0.444 230 N N 0.960 119.710 118.700 0.082 0.000 2.142 230 N HA -0.186 4.554 4.740 0.000 0.000 0.186 230 N C 2.050 177.588 175.510 0.047 0.000 1.023 230 N CA 0.791 53.885 53.050 0.073 0.000 0.852 230 N CB 0.108 38.607 38.487 0.021 0.000 0.998 230 N HN 0.107 nan 8.380 nan 0.000 0.424 231 R N 0.187 120.685 120.500 -0.002 0.000 2.153 231 R HA -0.051 4.289 4.340 0.000 0.000 0.218 231 R C 0.793 177.043 176.300 -0.084 0.000 1.072 231 R CA 1.270 57.350 56.100 -0.033 0.000 0.990 231 R CB 0.142 30.417 30.300 -0.042 0.000 0.889 231 R HN 0.229 nan 8.270 nan 0.000 0.452 232 D N -0.926 119.380 120.400 -0.157 0.000 2.194 232 D HA -0.091 4.549 4.640 0.000 0.000 0.204 232 D C -0.349 175.610 176.300 -0.569 0.000 0.964 232 D CA 1.148 54.899 54.000 -0.416 0.000 0.846 232 D CB 0.206 40.627 40.800 -0.631 0.000 0.962 232 D HN 0.207 nan 8.370 nan 0.000 0.490 233 Y N 0.203 120.524 120.300 0.036 0.000 2.863 233 Y HA 0.266 4.816 4.550 0.000 0.000 0.348 233 Y C -1.595 174.327 175.900 0.038 0.000 1.028 233 Y CA -2.163 55.968 58.100 0.050 0.000 1.213 233 Y CB 1.369 39.877 38.460 0.080 0.000 1.120 233 Y HN -0.084 nan 8.280 nan 0.000 0.598 234 P HA -0.115 nan 4.420 nan 0.000 0.225 234 P C 0.766 178.115 177.300 0.082 0.000 1.148 234 P CA 1.269 64.415 63.100 0.077 0.000 0.779 234 P CB 0.640 32.365 31.700 0.041 0.000 0.780 235 L N -1.287 120.001 121.223 0.108 0.000 2.640 235 L HA 0.287 4.627 4.340 0.000 0.000 0.230 235 L C 1.084 177.996 176.870 0.070 0.000 1.123 235 L CA -0.510 54.376 54.840 0.077 0.000 0.900 235 L CB -0.399 41.701 42.059 0.068 0.000 1.146 235 L HN -0.178 nan 8.230 nan 0.000 0.484 236 A N 0.547 123.428 122.820 0.101 0.000 2.591 236 A HA 0.014 4.334 4.320 0.000 0.000 0.244 236 A C 0.658 178.261 177.584 0.032 0.000 1.031 236 A CA 0.404 52.481 52.037 0.067 0.000 0.767 236 A CB -0.078 18.985 19.000 0.105 0.000 0.942 236 A HN 0.274 nan 8.150 nan 0.000 0.514 237 S N 3.752 119.453 115.700 0.002 0.000 2.701 237 S HA 0.207 4.677 4.470 0.000 0.000 0.317 237 S C 0.151 174.746 174.600 -0.009 0.000 1.149 237 S CA -0.144 58.051 58.200 -0.009 0.000 1.052 237 S CB -0.160 63.022 63.200 -0.030 0.000 1.257 237 S HN 0.639 nan 8.310 nan 0.000 0.532 238 K N 2.245 122.650 120.400 0.007 0.000 2.156 238 K HA 0.363 4.683 4.320 0.000 0.000 0.250 238 K C -0.308 176.295 176.600 0.006 0.000 0.955 238 K CA -1.042 55.251 56.287 0.011 0.000 0.855 238 K CB 0.994 33.511 32.500 0.029 0.000 1.101 238 K HN 0.454 nan 8.250 nan 0.000 0.434 239 D N 0.247 120.650 120.400 0.004 0.000 2.511 239 D HA 0.127 4.767 4.640 0.000 0.000 0.276 239 D C 0.836 177.144 176.300 0.014 0.000 1.220 239 D CA -0.580 53.421 54.000 0.002 0.000 1.077 239 D CB 0.257 41.053 40.800 -0.007 0.000 1.126 239 D HN 0.426 nan 8.370 nan 0.000 0.583 240 A N -0.643 122.184 122.820 0.013 0.000 2.076 240 A HA -0.158 4.162 4.320 0.000 0.000 0.220 240 A C 1.377 178.979 177.584 0.031 0.000 1.160 240 A CA 1.120 53.169 52.037 0.019 0.000 0.653 240 A CB -0.513 18.494 19.000 0.013 0.000 0.801 240 A HN 0.393 nan 8.150 nan 0.000 0.455 241 K N -0.488 119.930 120.400 0.031 0.000 2.493 241 K HA 0.124 4.444 4.320 0.000 0.000 0.207 241 K C -0.215 176.418 176.600 0.055 0.000 1.033 241 K CA -0.220 56.095 56.287 0.046 0.000 1.161 241 K CB 0.447 32.969 32.500 0.036 0.000 0.873 241 K HN 0.287 nan 8.250 nan 0.000 0.491 242 K N 0.585 121.013 120.400 0.048 0.000 3.160 242 K HA -0.195 4.125 4.320 0.000 0.000 0.280 242 K C -0.407 176.215 176.600 0.036 0.000 1.154 242 K CA 0.886 57.200 56.287 0.044 0.000 0.822 242 K CB -1.923 30.608 32.500 0.052 0.000 1.239 242 K HN 0.528 nan 8.250 nan 0.000 0.489 243 Q N -0.067 119.751 119.800 0.030 0.000 2.266 243 Q HA 0.503 4.843 4.340 0.000 0.000 0.261 243 Q C 0.306 176.320 176.000 0.023 0.000 0.985 243 Q CA -0.936 54.884 55.803 0.029 0.000 0.873 243 Q CB 1.304 30.053 28.738 0.018 0.000 1.306 243 Q HN 0.130 nan 8.270 nan 0.000 0.447 244 L N 3.601 124.845 121.223 0.035 0.000 2.500 244 L HA 0.024 4.364 4.340 0.000 0.000 0.272 244 L C -0.187 176.664 176.870 -0.033 0.000 1.149 244 L CA -0.513 54.330 54.840 0.005 0.000 0.897 244 L CB -0.422 41.641 42.059 0.007 0.000 1.178 244 L HN 0.409 nan 8.230 nan 0.000 0.473 245 L N 2.839 124.032 121.223 -0.050 0.000 2.467 245 L HA 0.409 4.749 4.340 0.000 0.000 0.270 245 L C -0.065 176.729 176.870 -0.127 0.000 1.205 245 L CA -0.132 54.661 54.840 -0.079 0.000 0.828 245 L CB 0.371 42.386 42.059 -0.074 0.000 1.101 245 L HN 0.577 nan 8.230 nan 0.000 0.479 246 C N 1.050 120.255 119.300 -0.157 0.000 2.888 246 C HA 0.967 5.427 4.460 0.000 0.000 0.308 246 C C 0.212 175.026 174.990 -0.293 0.000 1.213 246 C CA 0.286 59.173 59.018 -0.218 0.000 1.461 246 C CB 1.099 28.742 27.740 -0.161 0.000 1.934 246 C HN 1.284 nan 8.230 nan 0.000 0.474 247 G N 1.780 110.296 108.800 -0.473 0.000 2.533 247 G HA2 0.914 4.874 3.960 0.000 0.000 0.304 247 G HA3 0.914 4.874 3.960 0.000 0.000 0.304 247 G C -1.231 173.494 174.900 -0.292 0.000 1.263 247 G CA 0.069 44.824 45.100 -0.576 0.000 0.964 247 G HN 1.569 nan 8.290 nan 0.000 0.479 248 A N -0.625 122.207 122.820 0.020 0.000 2.539 248 A HA 0.926 5.246 4.320 0.000 0.000 0.296 248 A C -0.343 177.387 177.584 0.244 0.000 1.073 248 A CA -0.140 51.975 52.037 0.129 0.000 0.700 248 A CB 1.650 20.659 19.000 0.015 0.000 1.296 248 A HN 2.048 nan 8.150 nan 0.000 0.405 249 A N 1.066 124.007 122.820 0.201 0.000 2.304 249 A HA 0.783 5.103 4.320 0.000 0.000 0.323 249 A C -0.165 177.346 177.584 -0.122 0.000 1.195 249 A CA -0.375 51.724 52.037 0.102 0.000 0.826 249 A CB 0.007 19.121 19.000 0.191 0.000 1.184 249 A HN 1.716 nan 8.150 nan 0.000 0.496 250 I N -0.475 119.915 120.570 -0.301 0.000 3.042 250 I HA 0.917 5.087 4.170 0.000 0.000 0.310 250 I C 0.444 176.204 176.117 -0.595 0.000 1.117 250 I CA -1.051 59.932 61.300 -0.527 0.000 1.003 250 I CB 1.938 39.821 38.000 -0.194 0.000 1.228 250 I HN 0.614 nan 8.210 nan 0.000 0.443 251 G N 0.608 109.094 108.800 -0.523 0.000 2.509 251 G HA2 0.462 4.422 3.960 0.000 0.000 0.269 251 G HA3 0.462 4.422 3.960 0.000 0.000 0.269 251 G C 0.410 175.189 174.900 -0.200 0.000 1.416 251 G CA 0.187 45.119 45.100 -0.281 0.000 1.052 251 G HN 0.861 nan 8.290 nan 0.000 0.542 252 T N -3.280 111.116 114.554 -0.263 0.000 3.043 252 T HA 0.278 4.629 4.350 0.000 0.000 0.272 252 T C 0.444 175.062 174.700 -0.137 0.000 0.990 252 T CA -0.191 61.814 62.100 -0.158 0.000 0.897 252 T CB -0.426 68.396 68.868 -0.077 0.000 1.111 252 T HN 0.485 nan 8.240 nan 0.000 0.529 253 H N 1.509 120.556 119.070 -0.039 0.000 2.603 253 H HA 0.284 4.840 4.556 0.000 0.000 0.370 253 H C 1.296 176.592 175.328 -0.053 0.000 1.225 253 H CA -0.789 55.219 56.048 -0.067 0.000 1.410 253 H CB 0.904 30.632 29.762 -0.057 0.000 1.495 253 H HN -0.033 nan 8.280 nan 0.000 0.602 254 E N 1.323 121.566 120.200 0.072 0.000 2.130 254 E HA -0.217 4.134 4.350 0.000 0.000 0.196 254 E C 1.247 177.869 176.600 0.037 0.000 0.998 254 E CA 1.218 57.616 56.400 -0.004 0.000 0.806 254 E CB -0.189 29.498 29.700 -0.022 0.000 0.738 254 E HN 0.676 nan 8.360 nan 0.000 0.459 255 D N 1.190 121.641 120.400 0.085 0.000 2.190 255 D HA -0.167 4.473 4.640 0.000 0.000 0.200 255 D C 1.178 177.573 176.300 0.158 0.000 0.992 255 D CA 0.919 54.995 54.000 0.127 0.000 0.854 255 D CB -0.173 40.707 40.800 0.133 0.000 0.936 255 D HN 0.273 nan 8.370 nan 0.000 0.462 256 D N 0.840 121.306 120.400 0.110 0.000 2.350 256 D HA -0.080 4.560 4.640 0.000 0.000 0.216 256 D C 1.808 178.161 176.300 0.089 0.000 0.968 256 D CA 0.526 54.570 54.000 0.074 0.000 0.894 256 D CB 0.096 40.902 40.800 0.011 0.000 0.909 256 D HN 0.343 nan 8.370 nan 0.000 0.520 257 K N 0.027 120.485 120.400 0.096 0.000 2.062 257 K HA -0.144 4.176 4.320 0.000 0.000 0.205 257 K C 2.120 178.855 176.600 0.226 0.000 1.051 257 K CA 0.586 56.965 56.287 0.153 0.000 0.941 257 K CB -0.179 32.328 32.500 0.012 0.000 0.719 257 K HN 0.145 nan 8.250 nan 0.000 0.440 258 Y N 2.369 122.722 120.300 0.089 0.000 2.133 258 Y HA -0.199 4.351 4.550 0.000 0.000 0.287 258 Y C 2.429 178.381 175.900 0.088 0.000 1.134 258 Y CA 1.465 59.618 58.100 0.088 0.000 1.133 258 Y CB -0.331 38.166 38.460 0.062 0.000 0.987 258 Y HN -0.111 nan 8.280 nan 0.000 0.502 259 R N 0.163 120.584 120.500 -0.132 0.000 2.096 259 R HA -0.224 4.116 4.340 0.000 0.000 0.240 259 R C 2.276 178.492 176.300 -0.140 0.000 1.139 259 R CA 1.991 57.962 56.100 -0.215 0.000 0.952 259 R CB -0.767 29.517 30.300 -0.027 0.000 0.854 259 R HN 0.514 nan 8.270 nan 0.000 0.436 260 L N 1.569 122.777 121.223 -0.026 0.000 2.042 260 L HA -0.198 4.142 4.340 0.000 0.000 0.210 260 L C 1.429 178.281 176.870 -0.029 0.000 1.076 260 L CA 2.086 56.923 54.840 -0.005 0.000 0.749 260 L CB -0.583 41.547 42.059 0.119 0.000 0.893 260 L HN 0.196 nan 8.230 nan 0.000 0.432 261 D N -0.446 119.985 120.400 0.051 0.000 2.117 261 D HA -0.188 4.452 4.640 0.000 0.000 0.197 261 D C 2.314 178.594 176.300 -0.034 0.000 0.987 261 D CA 1.650 55.707 54.000 0.094 0.000 0.829 261 D CB -0.222 40.674 40.800 0.161 0.000 0.961 261 D HN 0.388 nan 8.370 nan 0.000 0.460 262 L N 0.212 121.339 121.223 -0.159 0.000 2.141 262 L HA -0.091 4.249 4.340 0.000 0.000 0.209 262 L C 2.491 179.288 176.870 -0.121 0.000 1.094 262 L CA 0.605 55.346 54.840 -0.165 0.000 0.763 262 L CB -0.396 41.494 42.059 -0.282 0.000 0.908 262 L HN 0.069 nan 8.230 nan 0.000 0.437 263 L N -0.373 120.772 121.223 -0.130 0.000 2.156 263 L HA -0.115 4.225 4.340 0.000 0.000 0.208 263 L C 2.890 179.672 176.870 -0.146 0.000 1.095 263 L CA 0.834 55.600 54.840 -0.123 0.000 0.770 263 L CB -0.653 41.338 42.059 -0.113 0.000 0.914 263 L HN 0.206 nan 8.230 nan 0.000 0.439 264 A N 0.498 123.206 122.820 -0.187 0.000 1.858 264 A HA -0.168 4.152 4.320 0.000 0.000 0.216 264 A C 2.229 179.748 177.584 -0.109 0.000 1.190 264 A CA 1.333 53.225 52.037 -0.242 0.000 0.617 264 A CB -0.776 18.008 19.000 -0.361 0.000 0.827 264 A HN 0.323 nan 8.150 nan 0.000 0.443 265 L N -0.665 120.525 121.223 -0.055 0.000 2.127 265 L HA -0.233 4.107 4.340 0.000 0.000 0.211 265 L C 2.938 179.784 176.870 -0.039 0.000 1.089 265 L CA 0.983 55.808 54.840 -0.024 0.000 0.757 265 L CB -0.402 41.652 42.059 -0.009 0.000 0.899 265 L HN 0.470 nan 8.230 nan 0.000 0.434 266 A N -0.610 122.172 122.820 -0.062 0.000 2.066 266 A HA 0.136 4.456 4.320 0.000 0.000 0.218 266 A C 1.729 179.275 177.584 -0.063 0.000 1.157 266 A CA 1.031 53.030 52.037 -0.063 0.000 0.670 266 A CB -0.435 18.518 19.000 -0.079 0.000 0.804 266 A HN 0.545 nan 8.150 nan 0.000 0.453 267 G N -1.437 107.320 108.800 -0.072 0.000 2.140 267 G HA2 -0.095 3.865 3.960 0.000 0.000 0.211 267 G HA3 -0.095 3.865 3.960 0.000 0.000 0.211 267 G C 0.236 175.085 174.900 -0.085 0.000 1.013 267 G CA 0.126 45.185 45.100 -0.068 0.000 0.705 267 G HN 1.194 nan 8.290 nan 0.000 0.508 268 V N -0.204 119.645 119.914 -0.108 0.000 2.763 268 V HA 0.339 4.459 4.120 0.000 0.000 0.306 268 V C 1.316 177.341 176.094 -0.114 0.000 1.059 268 V CA 1.664 63.893 62.300 -0.118 0.000 1.138 268 V CB 0.862 32.612 31.823 -0.123 0.000 0.940 268 V HN 0.420 nan 8.190 nan 0.000 0.489 269 D N 3.118 123.450 120.400 -0.114 0.000 2.323 269 D HA 0.162 4.802 4.640 0.000 0.000 0.218 269 D C -0.096 176.162 176.300 -0.071 0.000 0.973 269 D CA 1.037 54.982 54.000 -0.091 0.000 0.890 269 D CB 0.385 41.131 40.800 -0.090 0.000 1.011 269 D HN 0.567 nan 8.370 nan 0.000 0.499 270 V N -1.262 118.604 119.914 -0.080 0.000 2.841 270 V HA 0.695 4.815 4.120 0.000 0.000 0.310 270 V C -0.723 175.424 176.094 0.088 0.000 1.090 270 V CA -1.058 61.251 62.300 0.014 0.000 0.930 270 V CB 2.378 34.242 31.823 0.067 0.000 1.014 270 V HN -0.236 nan 8.190 nan 0.000 0.425 271 V N 3.745 123.742 119.914 0.137 0.000 2.588 271 V HA 0.607 4.727 4.120 0.000 0.000 0.304 271 V C -0.387 175.797 176.094 0.149 0.000 1.042 271 V CA -0.597 61.792 62.300 0.149 0.000 0.877 271 V CB 1.978 33.822 31.823 0.037 0.000 0.996 271 V HN 0.940 nan 8.190 nan 0.000 0.425 272 V N 6.985 126.979 119.914 0.133 0.000 2.435 272 V HA 0.551 4.671 4.120 0.000 0.000 0.290 272 V C -0.294 175.770 176.094 -0.049 0.000 1.030 272 V CA -0.485 61.797 62.300 -0.031 0.000 0.881 272 V CB 1.621 33.274 31.823 -0.282 0.000 0.983 272 V HN 0.744 nan 8.190 nan 0.000 0.445 273 L N 5.767 126.959 121.223 -0.051 0.000 2.325 273 L HA 0.371 4.711 4.340 0.000 0.000 0.284 273 L C -0.032 176.800 176.870 -0.064 0.000 1.089 273 L CA -0.282 54.522 54.840 -0.062 0.000 0.836 273 L CB 0.652 42.694 42.059 -0.030 0.000 1.184 273 L HN 0.626 nan 8.230 nan 0.000 0.444 274 D N 3.231 123.584 120.400 -0.078 0.000 2.338 274 D HA 0.330 4.970 4.640 0.000 0.000 0.255 274 D C -0.525 175.782 176.300 0.012 0.000 1.237 274 D CA 0.320 54.318 54.000 -0.004 0.000 0.883 274 D CB 0.685 41.554 40.800 0.114 0.000 1.087 274 D HN 0.572 nan 8.370 nan 0.000 0.485 275 S N 0.741 116.448 115.700 0.013 0.000 2.558 275 S HA 0.233 4.704 4.470 0.000 0.000 0.277 275 S C 0.597 175.206 174.600 0.015 0.000 1.143 275 S CA -0.419 57.791 58.200 0.017 0.000 0.865 275 S CB 0.977 64.185 63.200 0.013 0.000 1.102 275 S HN 0.225 nan 8.310 nan 0.000 0.454 276 S N 0.132 115.844 115.700 0.020 0.000 2.489 276 S HA 0.129 4.600 4.470 0.000 0.000 0.228 276 S C 0.546 175.153 174.600 0.011 0.000 0.995 276 S CA 0.419 58.628 58.200 0.015 0.000 0.934 276 S CB -0.294 62.916 63.200 0.017 0.000 0.771 276 S HN 0.728 nan 8.310 nan 0.000 0.522 277 Q N 0.489 120.299 119.800 0.016 0.000 3.147 277 Q HA 0.357 4.697 4.340 0.000 0.000 0.224 277 Q C 0.261 176.269 176.000 0.012 0.000 0.901 277 Q CA 0.010 55.819 55.803 0.010 0.000 0.729 277 Q CB 1.117 29.864 28.738 0.015 0.000 1.363 277 Q HN 0.435 nan 8.270 nan 0.000 0.467 278 G N 2.190 110.991 108.800 0.001 0.000 2.848 278 G HA2 -0.158 3.802 3.960 0.000 0.000 0.208 278 G HA3 -0.158 3.802 3.960 0.000 0.000 0.208 278 G C 0.668 175.560 174.900 -0.014 0.000 1.152 278 G CA -0.051 45.048 45.100 -0.000 0.000 0.789 278 G HN 0.363 nan 8.290 nan 0.000 0.531 279 N N 1.136 119.820 118.700 -0.026 0.000 3.124 279 N HA 0.186 4.926 4.740 0.000 0.000 0.284 279 N C -0.126 175.341 175.510 -0.073 0.000 1.209 279 N CA -0.150 52.871 53.050 -0.047 0.000 1.149 279 N CB -0.041 38.415 38.487 -0.051 0.000 1.434 279 N HN 0.193 nan 8.380 nan 0.000 0.529 280 S N 0.599 116.247 115.700 -0.088 0.000 2.599 280 S HA 0.375 4.845 4.470 0.000 0.000 0.287 280 S C 0.898 175.348 174.600 -0.249 0.000 1.105 280 S CA -0.862 57.220 58.200 -0.196 0.000 0.899 280 S CB 1.022 64.123 63.200 -0.167 0.000 1.100 280 S HN 0.080 nan 8.310 nan 0.000 0.482 281 I N 0.732 121.037 120.570 -0.442 0.000 2.454 281 I HA 0.025 4.195 4.170 0.000 0.000 0.254 281 I C 1.283 177.270 176.117 -0.217 0.000 1.156 281 I CA 1.065 62.164 61.300 -0.335 0.000 1.433 281 I CB -0.865 36.914 38.000 -0.367 0.000 1.082 281 I HN 0.708 nan 8.210 nan 0.000 0.432 282 F N 0.296 120.245 119.950 -0.001 0.000 2.102 282 F HA -0.177 4.350 4.527 0.000 0.000 0.298 282 F C 2.673 178.465 175.800 -0.013 0.000 1.105 282 F CA 1.729 59.727 58.000 -0.004 0.000 1.239 282 F CB -1.540 37.458 39.000 -0.002 0.000 0.991 282 F HN 0.167 nan 8.300 nan 0.000 0.474 283 Q N 0.485 120.367 119.800 0.137 0.000 2.123 283 Q HA -0.104 4.236 4.340 0.000 0.000 0.199 283 Q C 2.288 178.314 176.000 0.043 0.000 0.966 283 Q CA 1.159 57.005 55.803 0.071 0.000 0.845 283 Q CB -0.147 28.615 28.738 0.039 0.000 0.907 283 Q HN 0.431 nan 8.270 nan 0.000 0.439 284 I N 1.380 121.957 120.570 0.011 0.000 2.127 284 I HA -0.339 3.831 4.170 0.000 0.000 0.241 284 I C 1.846 177.984 176.117 0.035 0.000 1.075 284 I CA 1.139 62.442 61.300 0.005 0.000 1.334 284 I CB -0.449 37.534 38.000 -0.028 0.000 1.040 284 I HN 0.276 nan 8.210 nan 0.000 0.405 285 N N 0.459 119.186 118.700 0.045 0.000 2.244 285 N HA -0.193 4.547 4.740 0.000 0.000 0.183 285 N C 1.764 177.339 175.510 0.109 0.000 1.016 285 N CA 1.249 54.342 53.050 0.072 0.000 0.866 285 N CB -0.333 38.195 38.487 0.070 0.000 0.980 285 N HN 0.273 nan 8.380 nan 0.000 0.430 286 M N 0.863 120.524 119.600 0.101 0.000 2.175 286 M HA 0.015 4.495 4.480 0.000 0.000 0.264 286 M C 1.622 178.026 176.300 0.173 0.000 1.063 286 M CA 1.051 56.426 55.300 0.124 0.000 1.119 286 M CB -0.278 32.369 32.600 0.078 0.000 1.377 286 M HN -0.048 nan 8.290 nan 0.000 0.415 287 I N 0.210 120.846 120.570 0.111 0.000 2.142 287 I HA -0.318 3.852 4.170 0.000 0.000 0.240 287 I C 2.124 178.301 176.117 0.101 0.000 1.078 287 I CA 1.613 62.968 61.300 0.091 0.000 1.343 287 I CB -1.303 36.727 38.000 0.049 0.000 1.046 287 I HN 0.372 nan 8.210 nan 0.000 0.405 288 K N -0.200 120.257 120.400 0.094 0.000 2.103 288 K HA -0.256 4.064 4.320 0.000 0.000 0.207 288 K C 2.201 178.865 176.600 0.107 0.000 1.048 288 K CA 1.689 58.025 56.287 0.081 0.000 0.930 288 K CB -0.488 32.054 32.500 0.070 0.000 0.716 288 K HN 0.276 nan 8.250 nan 0.000 0.444 289 Y N 1.545 121.864 120.300 0.032 0.000 2.089 289 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 289 Y C 2.144 178.071 175.900 0.045 0.000 1.139 289 Y CA 1.706 59.826 58.100 0.033 0.000 1.123 289 Y CB -0.252 38.235 38.460 0.045 0.000 0.980 289 Y HN -0.072 nan 8.280 nan 0.000 0.493 290 M N -0.155 119.490 119.600 0.074 0.000 2.108 290 M HA -0.231 4.249 4.480 0.000 0.000 0.261 290 M C 2.100 178.407 176.300 0.011 0.000 1.066 290 M CA 1.971 57.299 55.300 0.046 0.000 1.107 290 M CB -0.344 32.362 32.600 0.177 0.000 1.356 290 M HN 0.033 nan 8.290 nan 0.000 0.406 291 K N 0.387 120.796 120.400 0.016 0.000 2.209 291 K HA -0.138 4.182 4.320 0.000 0.000 0.204 291 K C 1.775 178.351 176.600 -0.040 0.000 1.048 291 K CA 1.179 57.471 56.287 0.009 0.000 0.940 291 K CB -0.159 32.351 32.500 0.017 0.000 0.729 291 K HN 0.423 nan 8.250 nan 0.000 0.451 292 E N 0.258 120.400 120.200 -0.097 0.000 2.021 292 E HA -0.186 4.164 4.350 0.000 0.000 0.189 292 E C 1.908 178.371 176.600 -0.228 0.000 0.980 292 E CA 1.049 57.368 56.400 -0.136 0.000 0.803 292 E CB -0.043 29.578 29.700 -0.132 0.000 0.766 292 E HN 0.130 nan 8.360 nan 0.000 0.449 293 K N -0.768 119.383 120.400 -0.414 0.000 2.057 293 K HA -0.136 4.185 4.320 0.000 0.000 0.207 293 K C -0.009 176.206 176.600 -0.640 0.000 1.049 293 K CA 1.152 57.068 56.287 -0.619 0.000 0.931 293 K CB 0.045 31.969 32.500 -0.961 0.000 0.714 293 K HN 0.147 nan 8.250 nan 0.000 0.440 294 Y N -0.066 120.145 120.300 -0.148 0.000 2.837 294 Y HA 0.264 4.814 4.550 0.000 0.000 0.356 294 Y C -2.106 173.757 175.900 -0.060 0.000 1.035 294 Y CA -2.595 55.455 58.100 -0.083 0.000 1.165 294 Y CB 1.346 39.767 38.460 -0.066 0.000 1.147 294 Y HN 0.127 nan 8.280 nan 0.000 0.628 295 P HA -0.199 nan 4.420 nan 0.000 0.217 295 P C 0.868 178.192 177.300 0.040 0.000 1.151 295 P CA 1.732 64.845 63.100 0.023 0.000 0.849 295 P CB 0.454 32.155 31.700 0.000 0.000 0.787 296 N N -1.643 117.091 118.700 0.056 0.000 2.424 296 N HA 0.027 4.767 4.740 0.000 0.000 0.178 296 N C 0.400 175.933 175.510 0.039 0.000 1.060 296 N CA -0.009 53.065 53.050 0.041 0.000 0.901 296 N CB -0.711 37.797 38.487 0.035 0.000 0.979 296 N HN 0.086 nan 8.380 nan 0.000 0.451 297 L N 2.223 123.480 121.223 0.056 0.000 2.540 297 L HA 0.005 4.345 4.340 0.000 0.000 0.276 297 L C -0.015 176.871 176.870 0.026 0.000 1.212 297 L CA 0.269 55.121 54.840 0.020 0.000 0.893 297 L CB 0.354 42.410 42.059 -0.004 0.000 1.138 297 L HN 0.096 nan 8.230 nan 0.000 0.491 298 Q N 4.589 124.400 119.800 0.018 0.000 2.314 298 Q HA 0.344 4.684 4.340 0.000 0.000 0.257 298 Q C -0.913 175.117 176.000 0.050 0.000 0.975 298 Q CA -0.216 55.608 55.803 0.035 0.000 0.933 298 Q CB 1.394 30.154 28.738 0.037 0.000 1.195 298 Q HN 0.493 nan 8.270 nan 0.000 0.426 299 V N 4.564 124.508 119.914 0.050 0.000 2.513 299 V HA 0.540 4.660 4.120 0.000 0.000 0.299 299 V C 0.209 176.330 176.094 0.044 0.000 1.035 299 V CA -0.719 61.612 62.300 0.052 0.000 0.889 299 V CB 1.878 33.729 31.823 0.048 0.000 0.988 299 V HN 0.591 nan 8.190 nan 0.000 0.440 300 I N 2.757 123.348 120.570 0.036 0.000 2.404 300 I HA 0.569 4.739 4.170 0.000 0.000 0.293 300 I C 0.827 176.935 176.117 -0.015 0.000 0.992 300 I CA -0.438 60.865 61.300 0.005 0.000 1.149 300 I CB 1.894 39.879 38.000 -0.026 0.000 1.315 300 I HN 0.748 nan 8.210 nan 0.000 0.446 301 G N 3.840 112.631 108.800 -0.016 0.000 2.390 301 G HA2 0.452 4.412 3.960 0.000 0.000 0.270 301 G HA3 0.452 4.412 3.960 0.000 0.000 0.270 301 G C 0.455 175.338 174.900 -0.028 0.000 1.211 301 G CA -0.341 44.748 45.100 -0.017 0.000 0.842 301 G HN 0.834 nan 8.290 nan 0.000 0.519 302 G N 1.230 110.015 108.800 -0.025 0.000 2.905 302 G HA2 -0.099 3.861 3.960 0.000 0.000 0.233 302 G HA3 -0.099 3.861 3.960 0.000 0.000 0.233 302 G C 0.461 175.348 174.900 -0.022 0.000 1.243 302 G CA -0.450 44.635 45.100 -0.024 0.000 0.856 302 G HN 0.754 nan 8.290 nan 0.000 0.594 303 N N -0.325 118.364 118.700 -0.018 0.000 2.414 303 N HA 0.165 4.905 4.740 0.000 0.000 0.268 303 N C 0.312 175.814 175.510 -0.013 0.000 1.286 303 N CA 0.299 53.340 53.050 -0.014 0.000 0.896 303 N CB 0.801 39.283 38.487 -0.008 0.000 1.093 303 N HN 0.485 nan 8.380 nan 0.000 0.480 304 V N 0.156 120.062 119.914 -0.014 0.000 3.001 304 V HA 0.607 4.727 4.120 0.000 0.000 0.314 304 V C 0.548 176.632 176.094 -0.017 0.000 1.099 304 V CA -0.760 61.529 62.300 -0.018 0.000 0.989 304 V CB 1.830 33.641 31.823 -0.020 0.000 1.040 304 V HN 0.371 nan 8.190 nan 0.000 0.434 305 V N -1.236 118.664 119.914 -0.024 0.000 3.392 305 V HA 0.477 4.597 4.120 0.000 0.000 0.294 305 V C 0.386 176.458 176.094 -0.036 0.000 1.561 305 V CA 0.757 63.041 62.300 -0.025 0.000 1.056 305 V CB -0.353 31.456 31.823 -0.023 0.000 0.882 305 V HN 1.352 nan 8.190 nan 0.000 0.440 306 T N -3.281 111.243 114.554 -0.050 0.000 2.906 306 T HA 0.819 5.170 4.350 0.000 0.000 0.295 306 T C 1.004 175.628 174.700 -0.126 0.000 1.061 306 T CA 0.194 62.246 62.100 -0.079 0.000 1.000 306 T CB 2.018 70.838 68.868 -0.080 0.000 1.103 306 T HN 0.597 nan 8.240 nan 0.000 0.486 307 A N 1.295 123.989 122.820 -0.210 0.000 1.933 307 A HA 0.260 4.580 4.320 0.000 0.000 0.218 307 A C 2.527 179.795 177.584 -0.527 0.000 1.175 307 A CA 1.868 53.622 52.037 -0.471 0.000 0.628 307 A CB -1.421 17.163 19.000 -0.694 0.000 0.814 307 A HN 1.360 nan 8.150 nan 0.000 0.444 308 A N -0.629 121.995 122.820 -0.327 0.000 1.902 308 A HA -0.225 4.095 4.320 0.000 0.000 0.217 308 A C 2.133 179.620 177.584 -0.161 0.000 1.181 308 A CA 1.714 53.611 52.037 -0.233 0.000 0.623 308 A CB -0.525 18.383 19.000 -0.153 0.000 0.818 308 A HN 0.670 nan 8.150 nan 0.000 0.443 309 Q N -0.737 118.987 119.800 -0.127 0.000 2.046 309 Q HA -0.045 4.295 4.340 0.000 0.000 0.200 309 Q C 2.498 178.458 176.000 -0.066 0.000 0.975 309 Q CA 1.238 56.991 55.803 -0.082 0.000 0.836 309 Q CB -0.408 28.293 28.738 -0.062 0.000 0.896 309 Q HN 0.661 nan 8.270 nan 0.000 0.428 310 A N 1.867 124.653 122.820 -0.056 0.000 1.917 310 A HA -0.282 4.038 4.320 0.000 0.000 0.219 310 A C 2.045 179.642 177.584 0.022 0.000 1.182 310 A CA 1.851 53.897 52.037 0.015 0.000 0.633 310 A CB -0.592 18.481 19.000 0.121 0.000 0.819 310 A HN 0.246 nan 8.150 nan 0.000 0.448 311 K N -0.218 120.190 120.400 0.013 0.000 2.074 311 K HA -0.236 4.084 4.320 0.000 0.000 0.209 311 K C 1.833 178.390 176.600 -0.072 0.000 1.048 311 K CA 1.952 58.232 56.287 -0.011 0.000 0.926 311 K CB -0.363 32.116 32.500 -0.034 0.000 0.713 311 K HN 0.691 nan 8.250 nan 0.000 0.444 312 N N 0.259 118.920 118.700 -0.065 0.000 2.084 312 N HA -0.129 4.611 4.740 0.000 0.000 0.190 312 N C 1.856 177.334 175.510 -0.053 0.000 1.030 312 N CA 1.233 54.247 53.050 -0.059 0.000 0.849 312 N CB -0.033 38.418 38.487 -0.060 0.000 1.012 312 N HN 0.134 nan 8.380 nan 0.000 0.423 313 L N 0.675 121.870 121.223 -0.048 0.000 2.109 313 L HA -0.069 4.271 4.340 0.000 0.000 0.207 313 L C 2.095 178.937 176.870 -0.047 0.000 1.086 313 L CA 0.795 55.613 54.840 -0.036 0.000 0.760 313 L CB -0.459 41.584 42.059 -0.026 0.000 0.910 313 L HN 0.237 nan 8.230 nan 0.000 0.437 314 I N 0.112 120.634 120.570 -0.080 0.000 2.252 314 I HA -0.268 3.902 4.170 0.000 0.000 0.245 314 I C 2.107 178.157 176.117 -0.113 0.000 1.102 314 I CA 1.224 62.448 61.300 -0.127 0.000 1.385 314 I CB -0.328 37.503 38.000 -0.281 0.000 1.064 314 I HN 0.252 nan 8.210 nan 0.000 0.414 315 D N 1.141 121.476 120.400 -0.110 0.000 2.144 315 D HA -0.121 4.519 4.640 0.000 0.000 0.199 315 D C 2.190 178.468 176.300 -0.037 0.000 0.984 315 D CA 1.393 55.350 54.000 -0.071 0.000 0.834 315 D CB -0.096 40.669 40.800 -0.059 0.000 0.955 315 D HN 0.315 nan 8.370 nan 0.000 0.465 316 A N -0.209 122.592 122.820 -0.031 0.000 2.067 316 A HA 0.240 4.560 4.320 0.000 0.000 0.219 316 A C 1.700 179.283 177.584 -0.001 0.000 1.158 316 A CA 1.617 53.648 52.037 -0.010 0.000 0.661 316 A CB -0.194 18.803 19.000 -0.006 0.000 0.801 316 A HN 0.319 nan 8.150 nan 0.000 0.452 317 G N -1.180 107.614 108.800 -0.011 0.000 2.186 317 G HA2 0.032 3.992 3.960 0.000 0.000 0.130 317 G HA3 0.032 3.992 3.960 0.000 0.000 0.130 317 G C 0.123 175.026 174.900 0.005 0.000 1.031 317 G CA 0.014 45.113 45.100 -0.001 0.000 0.697 317 G HN 1.577 nan 8.290 nan 0.000 0.494 318 V N -2.116 117.796 119.914 -0.004 0.000 2.715 318 V HA 0.514 4.634 4.120 0.000 0.000 0.299 318 V C 0.898 176.998 176.094 0.010 0.000 1.054 318 V CA 0.400 62.703 62.300 0.005 0.000 1.077 318 V CB 1.434 33.255 31.823 -0.003 0.000 0.972 318 V HN 0.122 nan 8.190 nan 0.000 0.484 319 D N 2.727 123.140 120.400 0.022 0.000 2.350 319 D HA 0.452 5.092 4.640 0.000 0.000 0.213 319 D C 0.573 176.892 176.300 0.031 0.000 1.031 319 D CA 1.373 55.389 54.000 0.028 0.000 0.861 319 D CB 1.231 42.051 40.800 0.035 0.000 0.926 319 D HN 0.988 nan 8.370 nan 0.000 0.520 320 A N 0.012 122.848 122.820 0.026 0.000 2.544 320 A HA 0.603 4.923 4.320 0.000 0.000 0.291 320 A C -1.949 175.642 177.584 0.012 0.000 1.055 320 A CA -0.641 51.412 52.037 0.027 0.000 0.651 320 A CB 0.714 19.738 19.000 0.040 0.000 1.296 320 A HN 0.039 nan 8.150 nan 0.000 0.431 321 L N 0.464 121.693 121.223 0.011 0.000 2.386 321 L HA 0.658 4.998 4.340 0.000 0.000 0.271 321 L C 0.173 177.037 176.870 -0.011 0.000 0.993 321 L CA -0.542 54.298 54.840 0.000 0.000 0.819 321 L CB 2.171 44.238 42.059 0.013 0.000 1.294 321 L HN 0.797 nan 8.230 nan 0.000 0.414 322 R N 2.303 122.785 120.500 -0.030 0.000 2.198 322 R HA 0.551 4.891 4.340 0.000 0.000 0.339 322 R C -1.420 174.868 176.300 -0.019 0.000 1.020 322 R CA -0.431 55.644 56.100 -0.043 0.000 0.864 322 R CB 1.063 31.313 30.300 -0.083 0.000 1.105 322 R HN 0.403 nan 8.270 nan 0.000 0.463 323 V N 3.826 123.738 119.914 -0.003 0.000 2.394 323 V HA 0.775 4.895 4.120 0.000 0.000 0.282 323 V C 0.289 176.389 176.094 0.010 0.000 1.031 323 V CA -0.199 62.103 62.300 0.004 0.000 0.881 323 V CB 1.497 33.328 31.823 0.013 0.000 0.982 323 V HN 0.992 nan 8.190 nan 0.000 0.451 324 G N 4.787 113.589 108.800 0.003 0.000 2.238 324 G HA2 0.384 4.344 3.960 0.000 0.000 0.276 324 G HA3 0.384 4.344 3.960 0.000 0.000 0.276 324 G C -1.426 173.476 174.900 0.003 0.000 1.744 324 G CA -0.696 44.409 45.100 0.007 0.000 0.912 324 G HN 0.670 nan 8.290 nan 0.000 0.744 325 M N 2.879 122.479 119.600 -0.000 0.000 2.150 325 M HA 0.511 4.991 4.480 0.000 0.000 0.255 325 M C 0.790 177.091 176.300 0.002 0.000 0.963 325 M CA 0.797 56.097 55.300 0.000 0.000 1.033 325 M CB 1.006 33.604 32.600 -0.004 0.000 2.007 325 M HN 2.425 nan 8.290 nan 0.000 0.462 326 G N 2.485 111.290 108.800 0.008 0.000 2.143 326 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 326 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 326 G C 0.285 175.194 174.900 0.014 0.000 0.991 326 G CA 0.500 45.606 45.100 0.009 0.000 0.689 326 G HN 1.080 nan 8.290 nan 0.000 0.522 327 C N -0.599 118.713 119.300 0.020 0.000 3.183 327 C HA 0.681 5.141 4.460 0.000 0.000 0.285 327 C C 1.664 176.688 174.990 0.057 0.000 1.313 327 C CA -0.189 58.845 59.018 0.026 0.000 1.711 327 C CB -0.602 27.142 27.740 0.007 0.000 2.135 327 C HN 1.189 nan 8.230 nan 0.000 0.651 328 G N 1.943 110.781 108.800 0.063 0.000 2.398 328 G HA2 0.364 4.324 3.960 0.000 0.000 0.246 328 G HA3 0.364 4.324 3.960 0.000 0.000 0.246 328 G C 1.031 175.993 174.900 0.103 0.000 1.289 328 G CA 0.674 45.831 45.100 0.096 0.000 0.869 328 G HN 0.738 nan 8.290 nan 0.000 0.543 329 S N 2.129 117.920 115.700 0.152 0.000 2.393 329 S HA -0.328 4.142 4.470 0.000 0.000 0.234 329 S C 1.782 176.446 174.600 0.106 0.000 1.064 329 S CA 1.958 60.252 58.200 0.158 0.000 1.088 329 S CB -0.494 62.849 63.200 0.239 0.000 0.939 329 S HN 0.902 nan 8.310 nan 0.000 0.448 330 I N -0.398 120.212 120.570 0.066 0.000 3.812 330 I HA 0.443 4.613 4.170 0.000 0.000 0.319 330 I C 0.380 176.473 176.117 -0.041 0.000 1.353 330 I CA -1.601 59.669 61.300 -0.051 0.000 1.170 330 I CB -1.218 36.625 38.000 -0.262 0.000 1.057 330 I HN 0.236 nan 8.210 nan 0.000 0.411 331 C N 2.177 121.477 119.300 0.000 0.000 2.330 331 C HA 0.618 5.078 4.460 0.000 0.000 0.344 331 C C 1.450 176.440 174.990 -0.000 0.000 1.273 331 C CA -0.705 58.311 59.018 -0.002 0.000 1.879 331 C CB 0.073 27.820 27.740 0.012 0.000 2.376 331 C HN 0.681 nan 8.230 nan 0.000 0.534 332 I N 2.104 122.670 120.570 -0.007 0.000 4.050 332 I HA 0.207 4.377 4.170 0.000 0.000 0.327 332 I C 1.376 177.492 176.117 -0.003 0.000 1.473 332 I CA 0.122 61.420 61.300 -0.004 0.000 1.124 332 I CB -0.245 37.750 38.000 -0.008 0.000 1.129 332 I HN 0.479 nan 8.210 nan 0.000 0.428 333 T N 0.943 115.496 114.554 -0.002 0.000 2.720 333 T HA -0.194 4.156 4.350 0.000 0.000 0.268 333 T C 1.780 176.481 174.700 0.002 0.000 1.037 333 T CA 2.154 64.254 62.100 0.000 0.000 1.144 333 T CB -0.191 68.679 68.868 0.002 0.000 0.864 333 T HN 0.514 nan 8.240 nan 0.000 0.444 334 Q N 0.179 119.981 119.800 0.003 0.000 2.084 334 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 334 Q C 2.347 178.349 176.000 0.003 0.000 0.978 334 Q CA 1.428 57.232 55.803 0.003 0.000 0.844 334 Q CB -0.042 28.698 28.738 0.003 0.000 0.898 334 Q HN 0.589 nan 8.270 nan 0.000 0.426 335 E N -0.623 119.579 120.200 0.003 0.000 2.072 335 E HA -0.117 4.233 4.350 0.000 0.000 0.190 335 E C 1.936 178.537 176.600 0.001 0.000 0.982 335 E CA 1.148 57.550 56.400 0.003 0.000 0.803 335 E CB 0.129 29.831 29.700 0.003 0.000 0.755 335 E HN 0.087 nan 8.360 nan 0.000 0.453 336 V N 0.548 120.462 119.914 0.000 0.000 2.379 336 V HA -0.089 4.031 4.120 0.000 0.000 0.243 336 V C 1.831 177.925 176.094 0.001 0.000 1.035 336 V CA 1.222 63.522 62.300 -0.000 0.000 1.035 336 V CB -0.223 31.599 31.823 -0.002 0.000 0.673 336 V HN 0.233 nan 8.190 nan 0.000 0.457 337 L N -0.151 121.073 121.223 0.002 0.000 2.640 337 L HA 0.462 4.802 4.340 0.000 0.000 0.230 337 L C 1.581 178.452 176.870 0.002 0.000 1.123 337 L CA 0.583 55.425 54.840 0.003 0.000 0.900 337 L CB -0.205 41.857 42.059 0.005 0.000 1.146 337 L HN 0.364 nan 8.230 nan 0.000 0.484 338 A N -0.890 121.931 122.820 0.002 0.000 3.132 338 A HA -0.289 4.031 4.320 0.000 0.000 0.266 338 A C 0.492 178.076 177.584 -0.000 0.000 1.216 338 A CA 1.137 53.174 52.037 0.001 0.000 0.985 338 A CB -2.295 16.706 19.000 0.001 0.000 1.102 338 A HN 0.494 nan 8.150 nan 0.000 0.833 339 C N -1.254 118.046 119.300 0.000 0.000 2.411 339 C HA 0.809 5.270 4.460 0.000 0.000 0.330 339 C C 0.859 175.848 174.990 -0.002 0.000 1.224 339 C CA 1.108 60.125 59.018 -0.002 0.000 1.770 339 C CB 0.829 28.568 27.740 -0.001 0.000 2.297 339 C HN 2.279 nan 8.230 nan 0.000 0.507 340 G N 3.579 112.376 108.800 -0.005 0.000 2.352 340 G HA2 0.467 4.427 3.960 0.000 0.000 0.283 340 G HA3 0.467 4.427 3.960 0.000 0.000 0.283 340 G C -1.668 173.226 174.900 -0.010 0.000 1.308 340 G CA -0.597 44.499 45.100 -0.007 0.000 0.892 340 G HN 0.913 nan 8.290 nan 0.000 0.504 341 R N -0.290 120.202 120.500 -0.013 0.000 2.604 341 R HA 0.522 4.862 4.340 0.000 0.000 0.261 341 R C -3.103 173.180 176.300 -0.028 0.000 1.080 341 R CA -1.185 54.906 56.100 -0.017 0.000 0.917 341 R CB 2.080 32.369 30.300 -0.018 0.000 1.252 341 R HN 0.413 nan 8.270 nan 0.000 0.456 342 P HA 0.010 nan 4.420 nan 0.000 0.263 342 P C -0.236 177.005 177.300 -0.098 0.000 1.195 342 P CA -0.014 63.055 63.100 -0.050 0.000 0.762 342 P CB 1.134 32.822 31.700 -0.020 0.000 0.799 343 Q N 4.923 124.618 119.800 -0.174 0.000 2.029 343 Q HA -0.266 4.074 4.340 0.000 0.000 0.209 343 Q C 2.070 177.859 176.000 -0.353 0.000 0.999 343 Q CA 2.725 58.367 55.803 -0.268 0.000 0.857 343 Q CB -1.221 27.309 28.738 -0.345 0.000 0.926 343 Q HN 0.530 nan 8.270 nan 0.000 0.415 344 A N -0.968 121.527 122.820 -0.542 0.000 1.927 344 A HA -0.270 4.050 4.320 0.000 0.000 0.220 344 A C 2.315 179.740 177.584 -0.265 0.000 1.185 344 A CA 2.413 54.252 52.037 -0.330 0.000 0.639 344 A CB -1.198 17.856 19.000 0.089 0.000 0.820 344 A HN 0.552 nan 8.150 nan 0.000 0.451 345 T N -0.072 114.415 114.554 -0.111 0.000 2.812 345 T HA 0.098 4.448 4.350 0.000 0.000 0.264 345 T C 2.238 176.901 174.700 -0.061 0.000 1.042 345 T CA 1.354 63.427 62.100 -0.045 0.000 1.140 345 T CB -0.434 68.494 68.868 0.100 0.000 0.870 345 T HN 0.627 nan 8.240 nan 0.000 0.445 346 A N 1.209 123.989 122.820 -0.067 0.000 1.883 346 A HA -0.074 4.246 4.320 0.000 0.000 0.217 346 A C 2.576 180.129 177.584 -0.051 0.000 1.186 346 A CA 1.487 53.494 52.037 -0.049 0.000 0.624 346 A CB -1.097 17.875 19.000 -0.046 0.000 0.822 346 A HN 0.348 nan 8.150 nan 0.000 0.444 347 V N -1.354 118.523 119.914 -0.061 0.000 2.295 347 V HA -0.281 3.839 4.120 0.000 0.000 0.246 347 V C 2.377 178.440 176.094 -0.051 0.000 1.049 347 V CA 2.183 64.468 62.300 -0.025 0.000 1.024 347 V CB -1.062 30.780 31.823 0.033 0.000 0.648 347 V HN 0.728 nan 8.190 nan 0.000 0.447 348 Y N 1.271 121.408 120.300 -0.271 0.000 2.133 348 Y HA -0.173 4.377 4.550 0.000 0.000 0.287 348 Y C 2.542 178.376 175.900 -0.110 0.000 1.134 348 Y CA 1.666 59.585 58.100 -0.302 0.000 1.133 348 Y CB -0.260 37.772 38.460 -0.713 0.000 0.987 348 Y HN 0.026 nan 8.280 nan 0.000 0.502 349 K N -0.109 120.141 120.400 -0.249 0.000 2.063 349 K HA -0.112 4.208 4.320 0.000 0.000 0.208 349 K C 2.138 178.655 176.600 -0.138 0.000 1.048 349 K CA 1.651 57.799 56.287 -0.232 0.000 0.928 349 K CB -0.874 31.596 32.500 -0.050 0.000 0.713 349 K HN 0.356 nan 8.250 nan 0.000 0.442 350 V N 0.987 120.862 119.914 -0.065 0.000 2.488 350 V HA -0.124 3.996 4.120 0.000 0.000 0.246 350 V C 2.267 178.401 176.094 0.067 0.000 1.046 350 V CA 1.523 63.840 62.300 0.029 0.000 1.053 350 V CB -0.383 31.456 31.823 0.025 0.000 0.679 350 V HN 0.195 nan 8.190 nan 0.000 0.458 351 S N -0.436 115.269 115.700 0.008 0.000 2.383 351 S HA -0.190 4.280 4.470 0.000 0.000 0.227 351 S C 2.052 176.683 174.600 0.052 0.000 1.026 351 S CA 1.207 59.436 58.200 0.048 0.000 0.981 351 S CB -0.306 62.934 63.200 0.066 0.000 0.818 351 S HN 0.576 nan 8.310 nan 0.000 0.472 352 E N 0.393 120.566 120.200 -0.046 0.000 2.118 352 E HA -0.170 4.180 4.350 0.000 0.000 0.195 352 E C 1.712 178.308 176.600 -0.007 0.000 0.992 352 E CA 1.120 57.486 56.400 -0.056 0.000 0.804 352 E CB -0.183 29.312 29.700 -0.341 0.000 0.741 352 E HN 0.691 nan 8.360 nan 0.000 0.458 353 Y N 0.331 120.598 120.300 -0.055 0.000 2.177 353 Y HA 0.082 4.632 4.550 0.000 0.000 0.291 353 Y C 2.176 178.186 175.900 0.184 0.000 1.117 353 Y CA 1.655 59.786 58.100 0.051 0.000 1.114 353 Y CB -0.715 37.773 38.460 0.047 0.000 1.017 353 Y HN 0.007 nan 8.280 nan 0.000 0.505 354 A N 1.697 124.548 122.820 0.052 0.000 2.024 354 A HA -0.239 4.081 4.320 0.000 0.000 0.220 354 A C 2.220 179.823 177.584 0.031 0.000 1.164 354 A CA 1.956 54.007 52.037 0.023 0.000 0.643 354 A CB -0.878 18.167 19.000 0.074 0.000 0.806 354 A HN 0.702 nan 8.150 nan 0.000 0.451 355 R N -0.220 120.258 120.500 -0.037 0.000 2.148 355 R HA -0.067 4.273 4.340 0.000 0.000 0.227 355 R C 1.650 177.832 176.300 -0.196 0.000 1.103 355 R CA 1.341 57.383 56.100 -0.096 0.000 0.983 355 R CB -0.433 29.777 30.300 -0.149 0.000 0.874 355 R HN 0.467 nan 8.270 nan 0.000 0.451 356 R N -0.003 120.304 120.500 -0.322 0.000 2.339 356 R HA 0.016 4.356 4.340 0.000 0.000 0.199 356 R C 0.174 175.930 176.300 -0.905 0.000 1.018 356 R CA 0.704 56.439 56.100 -0.608 0.000 1.036 356 R CB 0.007 29.855 30.300 -0.753 0.000 0.899 356 R HN 0.321 nan 8.270 nan 0.000 0.473 357 F N -0.879 118.933 119.950 -0.229 0.000 2.772 357 F HA 0.324 4.851 4.527 0.000 0.000 0.316 357 F C 1.201 176.930 175.800 -0.118 0.000 1.114 357 F CA -0.205 57.690 58.000 -0.175 0.000 1.191 357 F CB 1.014 39.885 39.000 -0.215 0.000 1.065 357 F HN 0.058 nan 8.300 nan 0.000 0.534 358 G N 1.554 110.353 108.800 -0.001 0.000 2.249 358 G HA2 -0.249 3.711 3.960 0.000 0.000 0.273 358 G HA3 -0.249 3.711 3.960 0.000 0.000 0.273 358 G C -0.289 174.629 174.900 0.031 0.000 1.036 358 G CA 0.286 45.387 45.100 0.002 0.000 0.824 358 G HN 0.201 nan 8.290 nan 0.000 0.504 359 V N 0.891 120.833 119.914 0.047 0.000 2.347 359 V HA 0.403 4.523 4.120 0.000 0.000 0.280 359 V C -1.607 174.509 176.094 0.038 0.000 1.021 359 V CA -1.796 60.528 62.300 0.040 0.000 0.847 359 V CB 1.805 33.647 31.823 0.031 0.000 0.990 359 V HN 0.115 nan 8.190 nan 0.000 0.444 360 P HA 0.175 nan 4.420 nan 0.000 0.268 360 P C -0.596 176.730 177.300 0.044 0.000 1.205 360 P CA 0.083 63.209 63.100 0.044 0.000 0.771 360 P CB 0.783 32.511 31.700 0.045 0.000 0.858 361 V N 5.292 125.236 119.914 0.050 0.000 2.483 361 V HA 0.347 4.467 4.120 0.000 0.000 0.295 361 V C 0.285 176.407 176.094 0.046 0.000 1.035 361 V CA -0.530 61.797 62.300 0.045 0.000 0.896 361 V CB 1.442 33.296 31.823 0.051 0.000 0.986 361 V HN 0.387 nan 8.190 nan 0.000 0.447 362 I N 4.340 124.929 120.570 0.033 0.000 2.328 362 I HA 0.443 4.613 4.170 0.000 0.000 0.287 362 I C 0.659 176.799 176.117 0.039 0.000 1.012 362 I CA -0.464 60.856 61.300 0.032 0.000 1.195 362 I CB 1.504 39.504 38.000 -0.000 0.000 1.350 362 I HN 0.671 nan 8.210 nan 0.000 0.464 363 A N 4.907 127.765 122.820 0.064 0.000 2.475 363 A HA 0.150 4.470 4.320 0.000 0.000 0.293 363 A C -0.229 177.408 177.584 0.087 0.000 1.252 363 A CA -0.060 52.034 52.037 0.094 0.000 0.920 363 A CB -0.300 18.785 19.000 0.142 0.000 1.125 363 A HN 0.690 nan 8.150 nan 0.000 0.528 364 D N 2.341 122.781 120.400 0.067 0.000 2.392 364 D HA 0.527 5.167 4.640 0.000 0.000 0.228 364 D C 0.199 176.543 176.300 0.074 0.000 1.074 364 D CA 1.044 55.078 54.000 0.056 0.000 0.838 364 D CB 0.635 41.444 40.800 0.016 0.000 1.067 364 D HN 1.150 nan 8.370 nan 0.000 0.511 365 G N 1.715 110.574 108.800 0.099 0.000 2.742 365 G HA2 0.457 4.417 3.960 0.000 0.000 0.686 365 G HA3 0.457 4.417 3.960 0.000 0.000 0.686 365 G C 0.652 175.642 174.900 0.150 0.000 1.220 365 G CA -0.065 45.100 45.100 0.109 0.000 0.783 365 G HN 1.370 nan 8.290 nan 0.000 0.646 366 G N -0.461 108.426 108.800 0.145 0.000 2.179 366 G HA2 -0.125 3.835 3.960 0.000 0.000 0.260 366 G HA3 -0.125 3.835 3.960 0.000 0.000 0.260 366 G C 0.543 175.563 174.900 0.200 0.000 0.977 366 G CA 0.562 45.759 45.100 0.162 0.000 0.641 366 G HN 1.629 nan 8.290 nan 0.000 0.533 367 I N 1.517 122.201 120.570 0.191 0.000 2.406 367 I HA 0.177 4.347 4.170 0.000 0.000 0.293 367 I C 1.326 177.593 176.117 0.250 0.000 1.101 367 I CA 0.501 61.923 61.300 0.204 0.000 1.334 367 I CB 0.518 38.587 38.000 0.115 0.000 1.421 367 I HN 0.357 nan 8.210 nan 0.000 0.513 368 Q N 4.521 124.576 119.800 0.425 0.000 2.352 368 Q HA 0.099 4.439 4.340 0.000 0.000 0.212 368 Q C -0.104 175.948 176.000 0.086 0.000 0.888 368 Q CA 0.147 56.088 55.803 0.230 0.000 0.934 368 Q CB 0.514 29.407 28.738 0.259 0.000 1.093 368 Q HN 0.844 nan 8.270 nan 0.000 0.523 369 N N -3.015 115.671 118.700 -0.023 0.000 3.339 369 N HA 0.023 4.763 4.740 0.000 0.000 0.275 369 N C 0.113 175.557 175.510 -0.110 0.000 1.514 369 N CA -0.603 52.410 53.050 -0.062 0.000 0.879 369 N CB 0.331 38.730 38.487 -0.147 0.000 1.557 369 N HN -0.224 nan 8.380 nan 0.000 0.524 370 V N 0.228 120.084 119.914 -0.097 0.000 2.407 370 V HA -0.067 4.053 4.120 0.000 0.000 0.248 370 V C 2.380 178.390 176.094 -0.140 0.000 1.055 370 V CA 2.590 64.806 62.300 -0.140 0.000 1.049 370 V CB -1.346 30.360 31.823 -0.194 0.000 0.662 370 V HN 0.864 nan 8.190 nan 0.000 0.455 371 G N -0.909 107.789 108.800 -0.171 0.000 2.440 371 G HA2 -0.297 3.664 3.960 0.000 0.000 0.218 371 G HA3 -0.297 3.664 3.960 0.000 0.000 0.218 371 G C 1.354 176.185 174.900 -0.116 0.000 1.154 371 G CA 1.099 46.114 45.100 -0.142 0.000 0.767 371 G HN 0.567 nan 8.290 nan 0.000 0.552 372 H N 0.703 119.628 119.070 -0.241 0.000 2.321 372 H HA 0.007 4.563 4.556 0.000 0.000 0.300 372 H C 2.736 177.767 175.328 -0.495 0.000 1.087 372 H CA 1.034 56.759 56.048 -0.539 0.000 1.319 372 H CB -0.550 28.920 29.762 -0.486 0.000 1.379 372 H HN 0.359 nan 8.280 nan 0.000 0.501 373 I N 0.427 120.918 120.570 -0.132 0.000 2.118 373 I HA -0.300 3.870 4.170 0.000 0.000 0.241 373 I C 2.744 178.823 176.117 -0.063 0.000 1.070 373 I CA 1.323 62.566 61.300 -0.095 0.000 1.327 373 I CB -0.553 37.405 38.000 -0.069 0.000 1.034 373 I HN 0.193 nan 8.210 nan 0.000 0.405 374 A N 0.845 123.635 122.820 -0.050 0.000 1.940 374 A HA -0.227 4.093 4.320 0.000 0.000 0.219 374 A C 2.325 179.949 177.584 0.067 0.000 1.176 374 A CA 1.747 53.787 52.037 0.004 0.000 0.631 374 A CB -0.478 18.523 19.000 0.001 0.000 0.814 374 A HN 0.382 nan 8.150 nan 0.000 0.446 375 K N -0.409 120.025 120.400 0.055 0.000 2.097 375 K HA 0.012 4.332 4.320 0.000 0.000 0.205 375 K C 2.340 179.101 176.600 0.268 0.000 1.050 375 K CA 0.958 57.378 56.287 0.222 0.000 0.938 375 K CB -0.302 32.308 32.500 0.185 0.000 0.718 375 K HN 0.437 nan 8.250 nan 0.000 0.442 376 A N 1.698 124.584 122.820 0.110 0.000 1.877 376 A HA -0.147 4.173 4.320 0.000 0.000 0.216 376 A C 2.159 179.830 177.584 0.146 0.000 1.186 376 A CA 1.307 53.461 52.037 0.195 0.000 0.620 376 A CB -0.725 18.339 19.000 0.106 0.000 0.822 376 A HN 0.140 nan 8.150 nan 0.000 0.443 377 L N -0.727 120.556 121.223 0.101 0.000 2.017 377 L HA -0.201 4.139 4.340 0.000 0.000 0.208 377 L C 3.056 179.990 176.870 0.106 0.000 1.073 377 L CA 1.163 56.056 54.840 0.088 0.000 0.745 377 L CB -0.625 41.470 42.059 0.061 0.000 0.894 377 L HN 0.424 nan 8.230 nan 0.000 0.432 378 A N -0.201 122.708 122.820 0.149 0.000 2.019 378 A HA -0.116 4.204 4.320 0.000 0.000 0.219 378 A C 2.141 179.831 177.584 0.176 0.000 1.164 378 A CA 1.325 53.478 52.037 0.193 0.000 0.644 378 A CB -0.568 18.619 19.000 0.311 0.000 0.805 378 A HN 0.425 nan 8.150 nan 0.000 0.449 379 L N -2.026 119.283 121.223 0.142 0.000 2.592 379 L HA 0.244 4.584 4.340 0.000 0.000 0.227 379 L C 1.620 178.506 176.870 0.028 0.000 1.127 379 L CA 0.606 55.465 54.840 0.033 0.000 0.884 379 L CB 0.182 42.206 42.059 -0.059 0.000 1.065 379 L HN 0.578 nan 8.230 nan 0.000 0.457 380 G N -0.675 108.150 108.800 0.041 0.000 2.367 380 G HA2 -0.146 3.815 3.960 0.000 0.000 0.181 380 G HA3 -0.146 3.815 3.960 0.000 0.000 0.181 380 G C 0.340 175.305 174.900 0.108 0.000 1.000 380 G CA -0.195 44.960 45.100 0.091 0.000 0.693 380 G HN 0.326 nan 8.290 nan 0.000 0.480 381 A N 0.701 123.576 122.820 0.091 0.000 2.425 381 A HA 0.734 5.054 4.320 0.000 0.000 0.249 381 A C 1.411 179.042 177.584 0.079 0.000 1.084 381 A CA 1.151 53.238 52.037 0.084 0.000 0.781 381 A CB 0.729 19.782 19.000 0.088 0.000 1.019 381 A HN 0.736 nan 8.150 nan 0.000 0.490 382 S N -0.089 115.654 115.700 0.071 0.000 2.458 382 S HA 0.085 4.555 4.470 0.000 0.000 0.223 382 S C 0.885 175.519 174.600 0.056 0.000 1.019 382 S CA 1.159 59.398 58.200 0.063 0.000 0.937 382 S CB -0.040 63.195 63.200 0.059 0.000 0.788 382 S HN 1.064 nan 8.310 nan 0.000 0.511 383 T N -1.273 113.316 114.554 0.058 0.000 2.841 383 T HA 0.725 5.075 4.350 0.000 0.000 0.296 383 T C -1.087 173.647 174.700 0.057 0.000 1.166 383 T CA -0.751 61.383 62.100 0.056 0.000 1.007 383 T CB 1.841 70.750 68.868 0.068 0.000 1.253 383 T HN -0.178 nan 8.240 nan 0.000 0.511 384 V N 1.427 121.374 119.914 0.054 0.000 2.638 384 V HA 0.599 4.719 4.120 0.000 0.000 0.306 384 V C -0.618 175.513 176.094 0.060 0.000 1.052 384 V CA -0.829 61.504 62.300 0.055 0.000 0.885 384 V CB 1.837 33.682 31.823 0.038 0.000 0.999 384 V HN 1.044 nan 8.190 nan 0.000 0.424 385 M N 5.623 125.260 119.600 0.061 0.000 2.268 385 M HA 0.743 5.223 4.480 0.000 0.000 0.344 385 M C -1.146 175.196 176.300 0.069 0.000 1.106 385 M CA -0.268 55.070 55.300 0.063 0.000 1.010 385 M CB 1.456 34.076 32.600 0.033 0.000 1.649 385 M HN 0.679 nan 8.290 nan 0.000 0.443 386 M N 2.863 122.505 119.600 0.070 0.000 2.602 386 M HA 0.571 5.051 4.480 0.000 0.000 0.312 386 M C 0.401 176.724 176.300 0.038 0.000 1.181 386 M CA -0.398 54.938 55.300 0.061 0.000 0.910 386 M CB 2.255 34.893 32.600 0.063 0.000 1.723 386 M HN 0.808 nan 8.290 nan 0.000 0.459 387 G N -0.487 108.317 108.800 0.007 0.000 2.639 387 G HA2 0.020 3.980 3.960 0.000 0.000 0.201 387 G HA3 0.020 3.980 3.960 0.000 0.000 0.201 387 G C 1.264 175.889 174.900 -0.458 0.000 1.260 387 G CA 0.501 45.565 45.100 -0.060 0.000 0.749 387 G HN 0.707 nan 8.290 nan 0.000 0.611 388 S N 0.529 115.934 115.700 -0.490 0.000 2.402 388 S HA 0.030 4.500 4.470 0.000 0.000 0.229 388 S C 2.123 176.530 174.600 -0.322 0.000 1.021 388 S CA 0.896 58.719 58.200 -0.629 0.000 0.974 388 S CB -0.230 62.834 63.200 -0.228 0.000 0.800 388 S HN 0.094 nan 8.310 nan 0.000 0.484 389 L N 0.500 121.634 121.223 -0.149 0.000 2.622 389 L HA 0.367 4.707 4.340 0.000 0.000 0.233 389 L C 1.293 178.049 176.870 -0.190 0.000 1.156 389 L CA 0.980 55.784 54.840 -0.061 0.000 0.866 389 L CB -0.418 41.714 42.059 0.122 0.000 0.980 389 L HN 0.420 nan 8.230 nan 0.000 0.448 390 L N -3.374 117.703 121.223 -0.243 0.000 3.066 390 L HA 0.277 4.617 4.340 0.000 0.000 0.272 390 L C 2.143 178.859 176.870 -0.257 0.000 1.101 390 L CA 0.587 55.281 54.840 -0.245 0.000 1.022 390 L CB -0.573 41.422 42.059 -0.106 0.000 1.600 390 L HN -0.011 nan 8.230 nan 0.000 0.559 391 A N 1.052 123.671 122.820 -0.334 0.000 2.104 391 A HA -0.160 4.160 4.320 0.000 0.000 0.223 391 A C 1.858 179.313 177.584 -0.215 0.000 1.164 391 A CA 2.137 53.984 52.037 -0.317 0.000 0.659 391 A CB -0.387 18.219 19.000 -0.657 0.000 0.808 391 A HN 0.402 nan 8.150 nan 0.000 0.465 392 A N -0.613 122.079 122.820 -0.215 0.000 2.535 392 A HA 0.455 4.775 4.320 0.000 0.000 0.273 392 A C 0.960 178.510 177.584 -0.055 0.000 1.267 392 A CA 0.576 52.523 52.037 -0.150 0.000 0.940 392 A CB -0.657 18.278 19.000 -0.108 0.000 1.101 392 A HN 0.550 nan 8.150 nan 0.000 0.521 393 T N -3.731 110.768 114.554 -0.093 0.000 2.849 393 T HA 0.300 4.650 4.350 0.000 0.000 0.284 393 T C 1.252 176.007 174.700 0.092 0.000 1.004 393 T CA 0.525 62.623 62.100 -0.003 0.000 1.021 393 T CB 0.750 69.577 68.868 -0.068 0.000 1.013 393 T HN 0.078 nan 8.240 nan 0.000 0.527 394 T N 0.964 115.624 114.554 0.177 0.000 2.759 394 T HA -0.088 4.262 4.350 0.000 0.000 0.269 394 T C 1.459 176.222 174.700 0.105 0.000 1.042 394 T CA 1.619 63.852 62.100 0.222 0.000 1.140 394 T CB -0.352 68.625 68.868 0.181 0.000 0.864 394 T HN 0.724 nan 8.240 nan 0.000 0.455 395 E N 0.994 121.226 120.200 0.053 0.000 2.511 395 E HA 0.343 4.693 4.350 0.000 0.000 0.196 395 E C 0.689 177.285 176.600 -0.006 0.000 1.066 395 E CA -0.005 56.406 56.400 0.018 0.000 0.871 395 E CB -0.090 29.601 29.700 -0.014 0.000 0.863 395 E HN 0.524 nan 8.360 nan 0.000 0.520 396 A N 1.681 124.486 122.820 -0.026 0.000 2.302 396 A HA 0.440 4.760 4.320 0.000 0.000 0.285 396 A C -2.332 175.232 177.584 -0.034 0.000 1.105 396 A CA -1.556 50.460 52.037 -0.035 0.000 0.816 396 A CB 0.160 19.117 19.000 -0.073 0.000 1.067 396 A HN -0.095 nan 8.150 nan 0.000 0.489 397 P HA 0.402 nan 4.420 nan 0.000 0.267 397 P C 0.449 177.733 177.300 -0.027 0.000 1.200 397 P CA 1.737 64.851 63.100 0.024 0.000 0.772 397 P CB 0.544 32.287 31.700 0.072 0.000 0.855 398 G N 0.510 109.299 108.800 -0.019 0.000 2.570 398 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 398 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 398 G C -1.399 173.457 174.900 -0.074 0.000 1.257 398 G CA -0.807 44.268 45.100 -0.041 0.000 0.846 398 G HN 0.624 nan 8.290 nan 0.000 0.627 399 E N -0.211 119.975 120.200 -0.024 0.000 2.214 399 E HA 0.582 4.932 4.350 0.000 0.000 0.274 399 E C -0.716 175.904 176.600 0.034 0.000 0.977 399 E CA -0.717 55.698 56.400 0.025 0.000 0.827 399 E CB 1.062 30.816 29.700 0.091 0.000 1.130 399 E HN 0.399 nan 8.360 nan 0.000 0.394 400 Y N 2.377 122.712 120.300 0.057 0.000 2.301 400 Y HA 0.227 4.777 4.550 0.000 0.000 0.328 400 Y C 0.304 176.211 175.900 0.011 0.000 1.242 400 Y CA 0.180 58.236 58.100 -0.073 0.000 1.323 400 Y CB 0.568 38.907 38.460 -0.201 0.000 1.266 400 Y HN 0.397 nan 8.280 nan 0.000 0.527 401 F N -0.891 119.005 119.950 -0.090 0.000 2.824 401 F HA 0.832 5.359 4.527 0.000 0.000 0.330 401 F C -2.072 173.528 175.800 -0.333 0.000 1.175 401 F CA -2.284 55.681 58.000 -0.058 0.000 0.974 401 F CB 1.197 40.217 39.000 0.033 0.000 1.430 401 F HN 0.157 nan 8.300 nan 0.000 0.507 402 F N 0.140 120.200 119.950 0.183 0.000 2.588 402 F HA 0.659 5.186 4.527 0.000 0.000 0.314 402 F C 0.509 176.406 175.800 0.163 0.000 1.069 402 F CA -0.150 57.877 58.000 0.045 0.000 0.931 402 F CB 2.450 41.473 39.000 0.039 0.000 1.260 402 F HN 0.785 nan 8.300 nan 0.000 0.465 403 S N -0.584 115.264 115.700 0.246 0.000 3.609 403 S HA 0.162 4.632 4.470 0.000 0.000 0.182 403 S C -0.135 174.553 174.600 0.147 0.000 0.942 403 S CA -0.156 58.166 58.200 0.203 0.000 1.310 403 S CB -0.432 62.864 63.200 0.160 0.000 1.020 403 S HN 0.522 nan 8.310 nan 0.000 0.841 404 D N 1.399 121.858 120.400 0.098 0.000 2.885 404 D HA 0.443 5.083 4.640 0.000 0.000 0.234 404 D C 1.073 177.415 176.300 0.070 0.000 1.129 404 D CA 0.339 54.380 54.000 0.069 0.000 0.991 404 D CB -0.728 40.099 40.800 0.044 0.000 1.137 404 D HN 1.048 nan 8.370 nan 0.000 0.459 405 G N 0.289 109.152 108.800 0.106 0.000 2.153 405 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 405 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 405 G C 0.083 175.082 174.900 0.164 0.000 0.994 405 G CA 0.033 45.200 45.100 0.111 0.000 0.698 405 G HN 0.538 nan 8.290 nan 0.000 0.521 406 I N 0.182 120.841 120.570 0.149 0.000 2.378 406 I HA 0.362 4.532 4.170 0.000 0.000 0.291 406 I C 0.805 176.874 176.117 -0.080 0.000 0.992 406 I CA -0.986 60.344 61.300 0.050 0.000 1.154 406 I CB 1.566 39.559 38.000 -0.013 0.000 1.315 406 I HN 0.069 nan 8.210 nan 0.000 0.448 407 R N 6.549 126.911 120.500 -0.230 0.000 2.442 407 R HA 0.612 4.952 4.340 0.000 0.000 0.291 407 R C -1.311 174.681 176.300 -0.513 0.000 1.069 407 R CA 0.053 55.722 56.100 -0.718 0.000 1.022 407 R CB 0.541 30.441 30.300 -0.668 0.000 0.976 407 R HN 0.556 nan 8.270 nan 0.000 0.443 408 L N 2.694 123.462 121.223 -0.758 0.000 2.409 408 L HA 0.588 4.928 4.340 0.000 0.000 0.255 408 L C -0.825 175.593 176.870 -0.754 0.000 1.027 408 L CA -1.003 53.408 54.840 -0.714 0.000 0.834 408 L CB 2.286 43.808 42.059 -0.894 0.000 1.426 408 L HN 0.521 nan 8.230 nan 0.000 0.411 409 K N 1.113 121.284 120.400 -0.381 0.000 2.498 409 K HA 0.403 4.723 4.320 0.000 0.000 0.254 409 K C -1.201 175.431 176.600 0.054 0.000 0.933 409 K CA -0.898 55.266 56.287 -0.206 0.000 0.806 409 K CB 2.036 34.246 32.500 -0.484 0.000 1.301 409 K HN 0.359 nan 8.250 nan 0.000 0.432 410 K N 2.197 122.715 120.400 0.197 0.000 2.436 410 K HA 0.024 4.344 4.320 0.000 0.000 0.275 410 K C -0.919 175.778 176.600 0.162 0.000 0.999 410 K CA 0.243 56.633 56.287 0.172 0.000 0.980 410 K CB 0.298 32.854 32.500 0.094 0.000 0.919 410 K HN 0.484 nan 8.250 nan 0.000 0.484 411 Y N 3.128 123.428 120.300 0.000 0.000 2.361 411 Y HA 0.286 4.836 4.550 0.000 0.000 0.328 411 Y C -0.964 174.926 175.900 -0.016 0.000 1.044 411 Y CA -1.192 56.896 58.100 -0.019 0.000 1.085 411 Y CB 1.041 39.491 38.460 -0.017 0.000 1.194 411 Y HN 0.638 nan 8.280 nan 0.000 0.438 412 R N 3.576 123.789 120.500 -0.479 0.000 2.673 412 R HA 0.828 5.169 4.340 0.000 0.000 0.281 412 R C -0.623 175.388 176.300 -0.481 0.000 0.991 412 R CA -1.065 54.771 56.100 -0.441 0.000 0.896 412 R CB 1.601 31.774 30.300 -0.212 0.000 1.201 412 R HN 0.865 nan 8.270 nan 0.000 0.457 413 G N 2.291 110.864 108.800 -0.379 0.000 2.441 413 G HA2 0.156 4.116 3.960 0.000 0.000 0.243 413 G HA3 0.156 4.116 3.960 0.000 0.000 0.243 413 G C 0.742 175.545 174.900 -0.162 0.000 1.281 413 G CA -0.776 44.174 45.100 -0.250 0.000 0.854 413 G HN 0.587 nan 8.290 nan 0.000 0.560 414 M N 2.272 121.804 119.600 -0.113 0.000 2.632 414 M HA 0.009 4.490 4.480 0.000 0.000 0.256 414 M C 2.115 178.372 176.300 -0.073 0.000 1.080 414 M CA 0.649 55.894 55.300 -0.092 0.000 1.084 414 M CB -0.427 32.137 32.600 -0.060 0.000 1.439 414 M HN 0.598 nan 8.290 nan 0.000 0.509 415 G N -0.208 108.553 108.800 -0.065 0.000 3.337 415 G HA2 0.152 4.113 3.960 0.000 0.000 0.246 415 G HA3 0.152 4.113 3.960 0.000 0.000 0.246 415 G C 0.463 175.330 174.900 -0.054 0.000 1.131 415 G CA -0.085 44.987 45.100 -0.047 0.000 0.773 415 G HN 0.498 nan 8.290 nan 0.000 0.544 416 S N -0.272 115.383 115.700 -0.075 0.000 2.603 416 S HA 0.343 4.813 4.470 0.000 0.000 0.268 416 S C 1.436 175.999 174.600 -0.063 0.000 1.317 416 S CA -0.693 57.463 58.200 -0.074 0.000 1.012 416 S CB 1.500 64.642 63.200 -0.096 0.000 0.926 416 S HN 0.046 nan 8.310 nan 0.000 0.539 417 L N 0.475 121.666 121.223 -0.053 0.000 2.079 417 L HA -0.130 4.211 4.340 0.000 0.000 0.210 417 L C 2.027 178.864 176.870 -0.054 0.000 1.081 417 L CA 1.393 56.205 54.840 -0.047 0.000 0.752 417 L CB -0.666 41.369 42.059 -0.040 0.000 0.896 417 L HN 0.680 nan 8.230 nan 0.000 0.433 418 D N 0.218 120.580 120.400 -0.064 0.000 2.097 418 D HA -0.122 4.518 4.640 0.000 0.000 0.197 418 D C 2.254 178.505 176.300 -0.081 0.000 0.984 418 D CA 1.519 55.477 54.000 -0.070 0.000 0.826 418 D CB 0.010 40.764 40.800 -0.076 0.000 0.973 418 D HN 0.276 nan 8.370 nan 0.000 0.460 419 A N 0.740 123.504 122.820 -0.093 0.000 1.933 419 A HA -0.092 4.228 4.320 0.000 0.000 0.218 419 A C 1.530 179.058 177.584 -0.093 0.000 1.175 419 A CA 0.830 52.801 52.037 -0.109 0.000 0.628 419 A CB -0.300 18.627 19.000 -0.122 0.000 0.814 419 A HN 0.154 nan 8.150 nan 0.000 0.444 438 K N 3.076 123.470 120.400 -0.011 0.000 2.213 438 K HA 0.739 5.059 4.320 0.000 0.000 0.270 438 K C -1.151 175.443 176.600 -0.011 0.000 1.002 438 K CA -0.793 55.487 56.287 -0.011 0.000 0.868 438 K CB 2.005 34.496 32.500 -0.016 0.000 1.093 438 K HN 0.333 nan 8.250 nan 0.000 0.454 439 V N 3.291 123.201 119.914 -0.007 0.000 2.348 439 V HA 0.224 4.344 4.120 0.000 0.000 0.270 439 V C 0.176 176.264 176.094 -0.010 0.000 1.037 439 V CA -0.797 61.499 62.300 -0.007 0.000 0.872 439 V CB 1.006 32.828 31.823 -0.002 0.000 1.002 439 V HN 0.873 nan 8.190 nan 0.000 0.464 440 A N 4.349 127.161 122.820 -0.015 0.000 2.440 440 A HA 0.406 4.726 4.320 0.000 0.000 0.251 440 A C 0.655 178.228 177.584 -0.018 0.000 1.089 440 A CA -0.043 51.981 52.037 -0.021 0.000 0.779 440 A CB 0.329 19.314 19.000 -0.026 0.000 1.022 440 A HN 0.902 nan 8.150 nan 0.000 0.492 441 Q N 1.208 120.995 119.800 -0.022 0.000 2.164 441 Q HA 0.243 4.583 4.340 0.000 0.000 0.226 441 Q C 0.661 176.645 176.000 -0.027 0.000 0.813 441 Q CA 0.354 56.146 55.803 -0.018 0.000 0.978 441 Q CB 1.225 29.956 28.738 -0.010 0.000 1.149 441 Q HN 0.878 nan 8.270 nan 0.000 0.489 442 G N -0.228 108.547 108.800 -0.042 0.000 2.658 442 G HA2 0.616 4.576 3.960 0.000 0.000 0.292 442 G HA3 0.616 4.576 3.960 0.000 0.000 0.292 442 G C -1.621 173.237 174.900 -0.070 0.000 1.320 442 G CA -0.308 44.754 45.100 -0.064 0.000 0.933 442 G HN -0.030 nan 8.290 nan 0.000 0.476 443 V N -0.693 119.166 119.914 -0.091 0.000 3.046 443 V HA 0.733 4.853 4.120 0.000 0.000 0.316 443 V C -0.288 175.735 176.094 -0.119 0.000 1.104 443 V CA -0.654 61.596 62.300 -0.082 0.000 1.006 443 V CB 2.519 34.309 31.823 -0.054 0.000 1.058 443 V HN 0.722 nan 8.190 nan 0.000 0.440 444 S N 1.948 117.594 115.700 -0.091 0.000 2.498 444 S HA 0.793 5.263 4.470 0.000 0.000 0.324 444 S C 0.168 174.736 174.600 -0.052 0.000 1.071 444 S CA -0.016 58.127 58.200 -0.096 0.000 1.113 444 S CB 1.181 64.333 63.200 -0.081 0.000 0.976 444 S HN 1.123 nan 8.310 nan 0.000 0.462 445 G N 1.605 110.380 108.800 -0.041 0.000 3.166 445 G HA2 0.872 4.832 3.960 0.000 0.000 0.267 445 G HA3 0.872 4.832 3.960 0.000 0.000 0.267 445 G C -1.533 173.428 174.900 0.101 0.000 1.256 445 G CA -0.562 44.558 45.100 0.033 0.000 0.859 445 G HN 0.901 nan 8.290 nan 0.000 0.590 446 A N -1.160 121.743 122.820 0.138 0.000 2.515 446 A HA 0.797 5.117 4.320 0.000 0.000 0.298 446 A C -0.678 176.966 177.584 0.099 0.000 1.059 446 A CA -0.185 51.951 52.037 0.165 0.000 0.698 446 A CB 1.609 20.771 19.000 0.269 0.000 1.289 446 A HN 2.011 nan 8.150 nan 0.000 0.404 447 V N -0.704 119.238 119.914 0.047 0.000 2.960 447 V HA 0.714 4.834 4.120 0.000 0.000 0.315 447 V C -0.150 175.896 176.094 -0.078 0.000 1.087 447 V CA -0.828 61.466 62.300 -0.009 0.000 0.982 447 V CB 1.472 33.275 31.823 -0.034 0.000 1.039 447 V HN 1.039 nan 8.190 nan 0.000 0.437 448 Q N 1.129 120.884 119.800 -0.076 0.000 2.293 448 Q HA 0.182 4.522 4.340 0.000 0.000 0.251 448 Q C -0.235 175.719 176.000 -0.076 0.000 0.930 448 Q CA -0.471 55.275 55.803 -0.096 0.000 0.893 448 Q CB 1.031 29.722 28.738 -0.078 0.000 1.215 448 Q HN 0.948 nan 8.270 nan 0.000 0.425 449 D N 2.774 123.143 120.400 -0.051 0.000 2.658 449 D HA -0.121 4.519 4.640 0.000 0.000 0.230 449 D C -0.139 176.133 176.300 -0.047 0.000 1.118 449 D CA 1.029 55.043 54.000 0.023 0.000 0.848 449 D CB 0.678 41.410 40.800 -0.113 0.000 1.160 449 D HN 0.502 nan 8.370 nan 0.000 0.497 450 K N 2.241 122.612 120.400 -0.048 0.000 2.358 450 K HA 0.334 4.654 4.320 0.000 0.000 0.200 450 K C 1.098 177.707 176.600 0.014 0.000 1.030 450 K CA 0.107 56.337 56.287 -0.095 0.000 1.097 450 K CB 0.625 32.908 32.500 -0.361 0.000 0.862 450 K HN 0.680 nan 8.250 nan 0.000 0.534 451 G N 1.447 110.264 108.800 0.027 0.000 2.568 451 G HA2 -0.260 3.700 3.960 0.000 0.000 0.222 451 G HA3 -0.260 3.700 3.960 0.000 0.000 0.222 451 G C -0.556 174.413 174.900 0.116 0.000 1.321 451 G CA -0.306 44.839 45.100 0.075 0.000 0.893 451 G HN 0.153 nan 8.290 nan 0.000 0.569 452 S N -0.658 115.140 115.700 0.163 0.000 2.586 452 S HA 0.523 4.993 4.470 0.000 0.000 0.274 452 S C 1.881 176.587 174.600 0.176 0.000 1.281 452 S CA -0.228 58.073 58.200 0.169 0.000 1.035 452 S CB 0.665 63.990 63.200 0.208 0.000 0.962 452 S HN 0.687 nan 8.310 nan 0.000 0.512 453 I N 3.613 124.230 120.570 0.077 0.000 2.286 453 I HA -0.112 4.058 4.170 0.000 0.000 0.248 453 I C 1.947 178.061 176.117 -0.005 0.000 1.115 453 I CA 1.445 62.753 61.300 0.013 0.000 1.392 453 I CB -1.314 36.592 38.000 -0.157 0.000 1.065 453 I HN 0.769 nan 8.210 nan 0.000 0.418 454 H N 0.703 119.839 119.070 0.111 0.000 2.560 454 H HA -0.055 4.501 4.556 0.000 0.000 0.283 454 H C 1.678 177.085 175.328 0.133 0.000 1.028 454 H CA 0.761 56.880 56.048 0.118 0.000 1.221 454 H CB 0.490 30.333 29.762 0.134 0.000 1.363 454 H HN 0.300 nan 8.280 nan 0.000 0.594 455 K N -0.684 119.863 120.400 0.245 0.000 2.380 455 K HA 0.015 4.335 4.320 0.000 0.000 0.200 455 K C 1.833 178.485 176.600 0.086 0.000 1.201 455 K CA -0.128 56.297 56.287 0.229 0.000 0.916 455 K CB -0.579 32.126 32.500 0.341 0.000 1.187 455 K HN 0.080 nan 8.250 nan 0.000 0.498 456 F N 2.468 122.402 119.950 -0.026 0.000 2.102 456 F HA -0.187 4.340 4.527 0.000 0.000 0.298 456 F C 2.052 177.751 175.800 -0.168 0.000 1.105 456 F CA 1.167 59.045 58.000 -0.204 0.000 1.239 456 F CB -0.207 38.800 39.000 0.011 0.000 0.991 456 F HN -0.296 nan 8.300 nan 0.000 0.474 457 V N 1.045 120.963 119.914 0.007 0.000 2.343 457 V HA -0.227 3.893 4.120 0.000 0.000 0.247 457 V C -0.464 175.528 176.094 -0.170 0.000 1.051 457 V CA 2.239 64.484 62.300 -0.091 0.000 1.036 457 V CB -1.746 30.063 31.823 -0.023 0.000 0.654 457 V HN 0.208 nan 8.190 nan 0.000 0.451 458 P HA -0.193 nan 4.420 nan 0.000 0.216 458 P C 1.573 178.767 177.300 -0.176 0.000 1.150 458 P CA 1.453 64.502 63.100 -0.084 0.000 0.837 458 P CB -0.123 31.578 31.700 0.002 0.000 0.786 459 Y N 0.576 120.616 120.300 -0.434 0.000 2.145 459 Y HA -0.183 4.367 4.550 0.000 0.000 0.286 459 Y C 1.931 177.549 175.900 -0.469 0.000 1.145 459 Y CA 1.477 59.235 58.100 -0.569 0.000 1.148 459 Y CB -1.262 36.429 38.460 -1.281 0.000 0.981 459 Y HN -0.212 nan 8.280 nan 0.000 0.507 460 L N -0.157 120.489 121.223 -0.962 0.000 2.042 460 L HA -0.244 4.096 4.340 0.000 0.000 0.210 460 L C 2.549 179.130 176.870 -0.481 0.000 1.076 460 L CA 1.630 55.981 54.840 -0.814 0.000 0.749 460 L CB -0.662 41.081 42.059 -0.526 0.000 0.893 460 L HN 0.296 nan 8.230 nan 0.000 0.432 461 I N -0.068 120.307 120.570 -0.325 0.000 2.226 461 I HA -0.305 3.865 4.170 0.000 0.000 0.245 461 I C 2.811 178.835 176.117 -0.155 0.000 1.100 461 I CA 1.276 62.466 61.300 -0.183 0.000 1.374 461 I CB -0.411 37.521 38.000 -0.114 0.000 1.057 461 I HN 0.217 nan 8.210 nan 0.000 0.413 462 A N 0.772 123.490 122.820 -0.170 0.000 1.873 462 A HA -0.111 4.209 4.320 0.000 0.000 0.215 462 A C 2.442 180.045 177.584 0.032 0.000 1.186 462 A CA 1.823 53.839 52.037 -0.036 0.000 0.616 462 A CB -1.465 17.541 19.000 0.010 0.000 0.823 462 A HN 0.454 nan 8.150 nan 0.000 0.442 463 G N 0.281 108.926 108.800 -0.258 0.000 2.446 463 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 463 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 463 G C 1.522 176.361 174.900 -0.102 0.000 1.168 463 G CA 1.230 46.178 45.100 -0.253 0.000 0.771 463 G HN 0.491 nan 8.290 nan 0.000 0.551 464 I N 0.289 120.773 120.570 -0.143 0.000 2.208 464 I HA -0.247 3.923 4.170 0.000 0.000 0.245 464 I C 3.017 179.120 176.117 -0.022 0.000 1.097 464 I CA 1.270 62.523 61.300 -0.078 0.000 1.363 464 I CB -0.406 37.542 38.000 -0.087 0.000 1.051 464 I HN 0.267 nan 8.210 nan 0.000 0.413 465 Q N -0.054 119.731 119.800 -0.025 0.000 2.096 465 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 465 Q C 2.272 178.241 176.000 -0.051 0.000 0.982 465 Q CA 1.448 57.228 55.803 -0.039 0.000 0.850 465 Q CB -0.234 28.448 28.738 -0.094 0.000 0.901 465 Q HN 0.643 nan 8.270 nan 0.000 0.422 466 H N -0.694 118.349 119.070 -0.044 0.000 2.353 466 H HA -0.078 4.478 4.556 0.000 0.000 0.300 466 H C 2.442 177.746 175.328 -0.039 0.000 1.090 466 H CA 1.430 57.448 56.048 -0.049 0.000 1.327 466 H CB -0.056 29.670 29.762 -0.060 0.000 1.383 466 H HN 0.192 nan 8.280 nan 0.000 0.508 467 S N 0.207 115.960 115.700 0.087 0.000 2.359 467 S HA -0.166 4.304 4.470 0.000 0.000 0.224 467 S C 2.545 177.172 174.600 0.046 0.000 1.035 467 S CA 1.326 59.552 58.200 0.043 0.000 1.018 467 S CB -0.544 62.667 63.200 0.018 0.000 0.876 467 S HN 0.463 nan 8.310 nan 0.000 0.448 468 C N 1.227 120.561 119.300 0.058 0.000 2.413 468 C HA -0.070 4.390 4.460 0.000 0.000 0.277 468 C C 2.797 177.888 174.990 0.169 0.000 1.265 468 C CA 1.262 60.338 59.018 0.097 0.000 1.752 468 C CB -1.504 26.292 27.740 0.093 0.000 1.998 468 C HN 0.758 nan 8.230 nan 0.000 0.489 469 Q N 0.680 120.543 119.800 0.104 0.000 2.016 469 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 469 Q C 1.675 177.617 176.000 -0.096 0.000 0.978 469 Q CA 1.865 57.630 55.803 -0.062 0.000 0.833 469 Q CB -0.188 28.378 28.738 -0.287 0.000 0.895 469 Q HN 0.552 nan 8.270 nan 0.000 0.427 470 D N 0.898 121.269 120.400 -0.049 0.000 2.123 470 D HA -0.187 4.453 4.640 0.000 0.000 0.196 470 D C 1.865 178.159 176.300 -0.010 0.000 0.992 470 D CA 1.612 55.587 54.000 -0.040 0.000 0.833 470 D CB -0.369 40.423 40.800 -0.014 0.000 0.954 470 D HN 0.616 nan 8.370 nan 0.000 0.455 471 I N -2.891 117.691 120.570 0.020 0.000 3.291 471 I HA 0.156 4.326 4.170 0.000 0.000 0.279 471 I C 1.078 177.234 176.117 0.066 0.000 1.294 471 I CA 0.845 62.158 61.300 0.022 0.000 1.428 471 I CB -0.372 37.631 38.000 0.005 0.000 1.070 471 I HN 0.042 nan 8.210 nan 0.000 0.478 472 G N 1.683 110.557 108.800 0.124 0.000 2.212 472 G HA2 -0.107 3.853 3.960 0.000 0.000 0.255 472 G HA3 -0.107 3.853 3.960 0.000 0.000 0.255 472 G C 0.065 175.115 174.900 0.251 0.000 1.062 472 G CA 0.053 45.291 45.100 0.230 0.000 0.815 472 G HN 1.043 nan 8.290 nan 0.000 0.497 473 A N -0.561 122.403 122.820 0.241 0.000 2.330 473 A HA 0.799 5.119 4.320 0.000 0.000 0.313 473 A C 0.828 178.341 177.584 -0.119 0.000 1.124 473 A CA -0.211 51.852 52.037 0.044 0.000 0.774 473 A CB 0.933 19.957 19.000 0.040 0.000 1.198 473 A HN 0.253 nan 8.150 nan 0.000 0.465 474 K N 0.812 120.944 120.400 -0.448 0.000 2.459 474 K HA 0.087 4.407 4.320 0.000 0.000 0.193 474 K C 0.212 176.658 176.600 -0.257 0.000 1.030 474 K CA 1.072 56.974 56.287 -0.641 0.000 1.026 474 K CB -0.002 32.077 32.500 -0.702 0.000 0.809 474 K HN 0.820 nan 8.250 nan 0.000 0.504 475 S N -1.532 114.085 115.700 -0.137 0.000 2.567 475 S HA 0.252 4.722 4.470 0.000 0.000 0.270 475 S C 0.488 175.074 174.600 -0.023 0.000 1.152 475 S CA -0.945 57.215 58.200 -0.067 0.000 0.835 475 S CB 0.699 63.860 63.200 -0.066 0.000 1.115 475 S HN -0.037 nan 8.310 nan 0.000 0.459 476 L N 0.778 121.998 121.223 -0.004 0.000 2.083 476 L HA -0.099 4.241 4.340 0.000 0.000 0.209 476 L C 2.634 179.523 176.870 0.032 0.000 1.083 476 L CA 1.790 56.642 54.840 0.019 0.000 0.752 476 L CB -1.109 40.963 42.059 0.022 0.000 0.899 476 L HN 0.874 nan 8.230 nan 0.000 0.433 477 T N -1.222 113.346 114.554 0.023 0.000 2.746 477 T HA -0.279 4.071 4.350 0.000 0.000 0.267 477 T C 1.847 176.571 174.700 0.041 0.000 1.039 477 T CA 1.378 63.499 62.100 0.036 0.000 1.142 477 T CB -0.139 68.740 68.868 0.018 0.000 0.866 477 T HN 0.359 nan 8.240 nan 0.000 0.444 478 Q N 0.428 120.236 119.800 0.014 0.000 2.079 478 Q HA -0.094 4.247 4.340 0.000 0.000 0.200 478 Q C 2.397 178.418 176.000 0.035 0.000 0.974 478 Q CA 1.089 56.900 55.803 0.013 0.000 0.840 478 Q CB -0.177 28.543 28.738 -0.030 0.000 0.898 478 Q HN 0.371 nan 8.270 nan 0.000 0.430 479 V N 1.008 120.942 119.914 0.034 0.000 2.324 479 V HA -0.324 3.796 4.120 0.000 0.000 0.250 479 V C 2.299 178.425 176.094 0.055 0.000 1.060 479 V CA 2.288 64.615 62.300 0.045 0.000 1.042 479 V CB -0.605 31.248 31.823 0.050 0.000 0.650 479 V HN 0.347 nan 8.190 nan 0.000 0.450 480 R N -0.045 120.497 120.500 0.071 0.000 2.092 480 R HA -0.054 4.286 4.340 0.000 0.000 0.231 480 R C 2.470 178.870 176.300 0.166 0.000 1.119 480 R CA 1.360 57.507 56.100 0.079 0.000 0.970 480 R CB -0.607 29.799 30.300 0.177 0.000 0.864 480 R HN 0.548 nan 8.270 nan 0.000 0.440 481 A N 1.071 123.995 122.820 0.172 0.000 1.877 481 A HA -0.196 4.124 4.320 0.000 0.000 0.216 481 A C 2.177 179.850 177.584 0.148 0.000 1.186 481 A CA 1.483 53.629 52.037 0.182 0.000 0.620 481 A CB -0.469 18.596 19.000 0.107 0.000 0.822 481 A HN 0.191 nan 8.150 nan 0.000 0.443 482 M N -1.153 118.503 119.600 0.093 0.000 2.149 482 M HA -0.211 4.269 4.480 0.000 0.000 0.261 482 M C 2.399 178.747 176.300 0.080 0.000 1.064 482 M CA 2.321 57.664 55.300 0.072 0.000 1.102 482 M CB -0.481 32.146 32.600 0.045 0.000 1.369 482 M HN 0.721 nan 8.290 nan 0.000 0.408 483 M N -0.841 118.797 119.600 0.063 0.000 2.156 483 M HA -0.113 4.367 4.480 0.000 0.000 0.264 483 M C 1.515 177.850 176.300 0.059 0.000 1.067 483 M CA 1.910 57.250 55.300 0.067 0.000 1.131 483 M CB -0.939 31.677 32.600 0.027 0.000 1.368 483 M HN 0.059 nan 8.290 nan 0.000 0.416 484 Y N 1.175 121.568 120.300 0.155 0.000 2.439 484 Y HA 0.057 4.607 4.550 0.000 0.000 0.292 484 Y C 2.794 178.754 175.900 0.101 0.000 1.130 484 Y CA 1.228 59.408 58.100 0.133 0.000 1.254 484 Y CB -0.866 37.651 38.460 0.096 0.000 1.000 484 Y HN 0.607 nan 8.280 nan 0.000 0.554 485 S N -1.968 113.868 115.700 0.226 0.000 2.496 485 S HA 0.263 4.734 4.470 0.000 0.000 0.224 485 S C 2.000 176.673 174.600 0.120 0.000 0.996 485 S CA 0.633 58.921 58.200 0.146 0.000 0.927 485 S CB -0.098 63.167 63.200 0.108 0.000 0.774 485 S HN 0.563 nan 8.310 nan 0.000 0.524 486 G N 1.455 110.333 108.800 0.130 0.000 2.254 486 G HA2 -0.344 3.616 3.960 0.000 0.000 0.225 486 G HA3 -0.344 3.616 3.960 0.000 0.000 0.225 486 G C 0.695 175.644 174.900 0.082 0.000 1.003 486 G CA 0.494 45.660 45.100 0.109 0.000 0.622 486 G HN 0.521 nan 8.290 nan 0.000 0.507 487 E N -0.255 119.986 120.200 0.068 0.000 2.114 487 E HA -0.095 4.255 4.350 0.000 0.000 0.199 487 E C 1.156 177.765 176.600 0.014 0.000 1.008 487 E CA 1.001 57.426 56.400 0.042 0.000 0.810 487 E CB -0.104 29.623 29.700 0.044 0.000 0.739 487 E HN 0.506 nan 8.360 nan 0.000 0.456 488 L N 1.888 123.114 121.223 0.005 0.000 2.367 488 L HA 0.156 4.496 4.340 0.000 0.000 0.275 488 L C -0.648 176.125 176.870 -0.162 0.000 1.129 488 L CA 0.280 55.056 54.840 -0.106 0.000 0.839 488 L CB 0.996 42.982 42.059 -0.121 0.000 1.133 488 L HN -0.143 nan 8.230 nan 0.000 0.453 489 K N 4.573 124.807 120.400 -0.277 0.000 2.208 489 K HA 0.581 4.901 4.320 0.000 0.000 0.247 489 K C -1.080 175.259 176.600 -0.435 0.000 0.953 489 K CA -0.358 55.818 56.287 -0.186 0.000 0.837 489 K CB 1.795 34.259 32.500 -0.060 0.000 1.131 489 K HN 0.362 nan 8.250 nan 0.000 0.431 490 F N -0.125 119.832 119.950 0.012 0.000 2.664 490 F HA 0.484 5.011 4.527 0.000 0.000 0.329 490 F C -0.080 175.731 175.800 0.019 0.000 1.090 490 F CA -0.876 57.152 58.000 0.046 0.000 0.978 490 F CB 1.806 40.789 39.000 -0.029 0.000 1.378 490 F HN 0.445 nan 8.300 nan 0.000 0.495 491 E N 0.774 121.139 120.200 0.275 0.000 2.347 491 E HA 0.298 4.648 4.350 0.000 0.000 0.285 491 E C -1.695 175.005 176.600 0.167 0.000 0.925 491 E CA -0.807 55.682 56.400 0.149 0.000 0.779 491 E CB 1.481 31.242 29.700 0.101 0.000 1.233 491 E HN 0.506 nan 8.360 nan 0.000 0.414 492 K N 2.536 122.989 120.400 0.088 0.000 2.380 492 K HA 0.243 4.563 4.320 0.000 0.000 0.267 492 K C -0.149 176.505 176.600 0.090 0.000 0.990 492 K CA 0.075 56.416 56.287 0.090 0.000 0.946 492 K CB 0.644 33.154 32.500 0.017 0.000 0.937 492 K HN 0.315 nan 8.250 nan 0.000 0.491 493 R N 1.831 122.388 120.500 0.095 0.000 2.337 493 R HA 0.129 4.469 4.340 0.000 0.000 0.319 493 R C -0.217 176.111 176.300 0.048 0.000 0.954 493 R CA -0.435 55.706 56.100 0.067 0.000 0.840 493 R CB 1.428 31.770 30.300 0.069 0.000 1.164 493 R HN 0.773 nan 8.270 nan 0.000 0.472 494 T N -0.628 113.945 114.554 0.031 0.000 2.748 494 T HA 0.008 4.358 4.350 0.000 0.000 0.304 494 T C 1.438 176.150 174.700 0.021 0.000 1.041 494 T CA -0.534 61.579 62.100 0.021 0.000 1.033 494 T CB 0.970 69.845 68.868 0.011 0.000 0.995 494 T HN 0.381 nan 8.240 nan 0.000 0.536 495 S N 1.054 116.765 115.700 0.017 0.000 2.370 495 S HA -0.134 4.336 4.470 0.000 0.000 0.226 495 S C 2.421 177.025 174.600 0.007 0.000 1.033 495 S CA 1.437 59.648 58.200 0.017 0.000 1.011 495 S CB -0.699 62.510 63.200 0.015 0.000 0.852 495 S HN 0.777 nan 8.310 nan 0.000 0.457 496 S N 1.847 117.545 115.700 -0.004 0.000 2.382 496 S HA -0.002 4.468 4.470 0.000 0.000 0.228 496 S C 2.251 176.836 174.600 -0.026 0.000 1.027 496 S CA 0.900 59.086 58.200 -0.024 0.000 0.991 496 S CB -0.492 62.691 63.200 -0.028 0.000 0.823 496 S HN 0.629 nan 8.310 nan 0.000 0.469 497 A N 1.311 124.127 122.820 -0.006 0.000 1.969 497 A HA -0.129 4.191 4.320 0.000 0.000 0.218 497 A C 2.099 179.692 177.584 0.016 0.000 1.169 497 A CA 1.167 53.206 52.037 0.004 0.000 0.635 497 A CB -0.471 18.540 19.000 0.018 0.000 0.810 497 A HN 0.534 nan 8.150 nan 0.000 0.445 498 Q N -0.721 119.092 119.800 0.022 0.000 2.123 498 Q HA -0.044 4.296 4.340 0.000 0.000 0.199 498 Q C 2.060 178.080 176.000 0.034 0.000 0.966 498 Q CA 1.292 57.115 55.803 0.034 0.000 0.845 498 Q CB -0.193 28.570 28.738 0.041 0.000 0.907 498 Q HN 0.474 nan 8.270 nan 0.000 0.439 499 V N 1.299 121.222 119.914 0.016 0.000 2.358 499 V HA -0.252 3.868 4.120 0.000 0.000 0.246 499 V C 2.180 178.283 176.094 0.015 0.000 1.047 499 V CA 2.015 64.322 62.300 0.011 0.000 1.035 499 V CB -0.428 31.380 31.823 -0.025 0.000 0.658 499 V HN 0.420 nan 8.190 nan 0.000 0.452 500 E N 0.349 120.525 120.200 -0.040 0.000 2.106 500 E HA -0.151 4.199 4.350 0.000 0.000 0.192 500 E C 2.230 178.917 176.600 0.145 0.000 0.984 500 E CA 1.223 57.596 56.400 -0.045 0.000 0.806 500 E CB -0.349 29.306 29.700 -0.075 0.000 0.750 500 E HN 0.572 nan 8.360 nan 0.000 0.458 501 G N 0.587 109.435 108.800 0.080 0.000 2.443 501 G HA2 -0.071 3.889 3.960 0.000 0.000 0.219 501 G HA3 -0.071 3.889 3.960 0.000 0.000 0.219 501 G C 0.768 175.704 174.900 0.060 0.000 1.131 501 G CA 0.601 45.740 45.100 0.065 0.000 0.775 501 G HN 0.369 nan 8.290 nan 0.000 0.547 502 G N -0.900 107.948 108.800 0.079 0.000 2.532 502 G HA2 0.425 4.385 3.960 0.000 0.000 0.291 502 G HA3 0.425 4.385 3.960 0.000 0.000 0.291 502 G C -0.558 174.351 174.900 0.014 0.000 1.349 502 G CA -0.447 44.677 45.100 0.041 0.000 1.038 502 G HN 0.137 nan 8.290 nan 0.000 0.518 503 V N 1.342 121.200 119.914 -0.093 0.000 2.572 503 V HA 0.390 4.510 4.120 0.000 0.000 0.291 503 V C 0.215 176.227 176.094 -0.136 0.000 1.039 503 V CA 0.199 62.331 62.300 -0.280 0.000 1.055 503 V CB -0.053 31.394 31.823 -0.627 0.000 0.969 503 V HN 0.995 nan 8.190 nan 0.000 0.482 504 H N 0.711 119.697 119.070 -0.141 0.000 2.990 504 H HA 0.593 5.149 4.556 0.000 0.000 0.343 504 H C 0.183 175.477 175.328 -0.057 0.000 1.270 504 H CA -0.598 55.408 56.048 -0.070 0.000 1.118 504 H CB 1.156 30.896 29.762 -0.037 0.000 1.861 504 H HN 0.390 nan 8.280 nan 0.000 0.544 505 S N -0.742 115.057 115.700 0.166 0.000 3.445 505 S HA -0.178 4.292 4.470 0.000 0.000 0.319 505 S C -0.249 174.378 174.600 0.046 0.000 1.209 505 S CA 0.919 59.187 58.200 0.114 0.000 0.934 505 S CB -1.852 61.454 63.200 0.177 0.000 0.999 505 S HN 0.562 nan 8.310 nan 0.000 0.582 506 L N 0.987 122.230 121.223 0.034 0.000 2.331 506 L HA 0.451 4.791 4.340 0.000 0.000 0.275 506 L C 1.687 178.636 176.870 0.130 0.000 1.022 506 L CA -0.846 54.035 54.840 0.068 0.000 0.812 506 L CB 0.791 42.874 42.059 0.040 0.000 1.257 506 L HN 0.259 nan 8.230 nan 0.000 0.435 507 H N 1.468 120.578 119.070 0.067 0.000 2.436 507 H HA 0.038 4.594 4.556 0.000 0.000 0.294 507 H C 0.042 175.418 175.328 0.080 0.000 1.048 507 H CA 0.991 57.076 56.048 0.062 0.000 1.353 507 H CB 0.737 30.523 29.762 0.040 0.000 1.414 507 H HN 0.681 nan 8.280 nan 0.000 0.536 508 S N -1.177 114.653 115.700 0.217 0.000 2.578 508 S HA 0.469 4.939 4.470 0.000 0.000 0.272 508 S C -1.558 173.196 174.600 0.255 0.000 1.145 508 S CA -0.572 57.728 58.200 0.166 0.000 0.835 508 S CB 1.876 65.171 63.200 0.159 0.000 1.104 508 S HN 0.450 nan 8.310 nan 0.000 0.458 509 Y N -1.121 119.187 120.300 0.012 0.000 2.702 509 Y HA 0.738 5.289 4.550 0.000 0.000 0.336 509 Y C -1.646 174.249 175.900 -0.009 0.000 1.203 509 Y CA -0.954 57.146 58.100 -0.000 0.000 1.072 509 Y CB 0.557 39.011 38.460 -0.010 0.000 1.327 509 Y HN 0.992 nan 8.280 nan 0.000 0.456 510 E N 2.078 122.301 120.200 0.037 0.000 2.277 510 E HA 0.570 4.920 4.350 0.000 0.000 0.266 510 E C -1.786 174.874 176.600 0.099 0.000 0.901 510 E CA -1.360 54.998 56.400 -0.070 0.000 0.782 510 E CB 3.207 32.882 29.700 -0.042 0.000 1.228 510 E HN 0.645 nan 8.360 nan 0.000 0.424 511 K N 2.073 122.495 120.400 0.037 0.000 2.345 511 K HA 0.461 4.781 4.320 0.000 0.000 0.255 511 K C -0.999 175.600 176.600 -0.001 0.000 0.934 511 K CA -0.649 55.695 56.287 0.095 0.000 0.801 511 K CB 1.564 34.161 32.500 0.162 0.000 1.137 511 K HN 0.569 nan 8.250 nan 0.000 0.424 512 R N 3.504 123.992 120.500 -0.019 0.000 2.774 512 R HA 0.441 4.781 4.340 0.000 0.000 0.272 512 R C -0.123 176.126 176.300 -0.085 0.000 1.000 512 R CA -0.599 55.442 56.100 -0.098 0.000 0.906 512 R CB 1.391 31.621 30.300 -0.117 0.000 1.227 512 R HN 0.561 nan 8.270 nan 0.000 0.468 513 L N 0.406 121.528 121.223 -0.168 0.000 3.066 513 L HA 0.369 4.709 4.340 0.000 0.000 0.272 513 L C -0.811 176.031 176.870 -0.046 0.000 1.101 513 L CA 0.094 54.882 54.840 -0.087 0.000 1.022 513 L CB 0.778 42.788 42.059 -0.080 0.000 1.600 513 L HN 0.520 nan 8.230 nan 0.000 0.559 514 F N 0.000 119.739 119.950 -0.352 0.000 2.286 514 F HA 0.000 4.527 4.527 0.000 0.000 0.279 514 F CA 0.000 57.867 58.000 -0.222 0.000 1.383 514 F CB 0.000 38.809 39.000 -0.318 0.000 1.145 514 F HN 0.000 nan 8.300 nan 0.000 0.574