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 2him_1_B DATA FIRST_RESID -5 DATA SEQUENCE VPRGSHMQKK SIYVAYTGGT IGMQRXXXXX XXXSGHLQRQ LALMPEFHRP DATA SEQUENCE EMPDFTIHEY TPLMDSSDMT PEDWQHIAED IKAHYDDYDG FVILHGTDTM DATA SEQUENCE AYTASALSFM LENLGKPVIV TGSQIPLAEL RSDGQINLLN ALYVAANYPI DATA SEQUENCE NEVTLFFNNR LYRGNRTAKA HADGFDAFAS PNLPPLLEAG IHIRRLNTPP DATA SEQUENCE APHGEGELIV HPITPQPIGV VTIYPGISAD VVRNFLRQPV KALILRSYGV DATA SEQUENCE GNAPQNKAFL QELQEASDRG IVVVNLTQCM SGKVNMXXXX XXNALAHAGV DATA SEQUENCE IGGADMTVEA TLTKLHYLLS QELDTETIRK AMSQNLRGEL TPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -5 V HA 0.000 nan 4.120 nan 0.000 0.244 -5 V C 0.000 176.154 176.094 0.101 0.000 1.182 -5 V CA 0.000 62.352 62.300 0.086 0.000 1.235 -5 V CB 0.000 31.888 31.823 0.108 0.000 1.184 -4 P HA 0.582 nan 4.420 nan 0.000 0.275 -4 P C -0.245 177.058 177.300 0.005 0.000 1.227 -4 P CA 0.108 63.225 63.100 0.027 0.000 0.781 -4 P CB 1.109 32.804 31.700 -0.008 0.000 0.906 -3 R N 2.425 122.889 120.500 -0.059 0.000 2.391 -3 R HA 0.514 4.854 4.340 -0.000 0.000 0.310 -3 R C 0.851 177.006 176.300 -0.241 0.000 1.174 -3 R CA -0.147 55.811 56.100 -0.236 0.000 1.118 -3 R CB -0.546 29.682 30.300 -0.120 0.000 1.134 -3 R HN 0.739 nan 8.270 nan 0.000 0.524 -2 G N 0.273 108.895 108.800 -0.297 0.000 2.667 -2 G HA2 0.323 4.283 3.960 -0.000 0.000 0.250 -2 G HA3 0.323 4.283 3.960 -0.000 0.000 0.250 -2 G C 0.323 175.117 174.900 -0.177 0.000 1.212 -2 G CA 0.200 45.183 45.100 -0.196 0.000 0.874 -2 G HN 0.816 nan 8.290 nan 0.000 0.561 -1 S N -1.745 113.889 115.700 -0.109 0.000 2.580 -1 S HA 0.113 4.583 4.470 -0.000 0.000 0.274 -1 S C 0.616 175.191 174.600 -0.042 0.000 1.329 -1 S CA -0.363 57.796 58.200 -0.068 0.000 1.036 -1 S CB 0.715 63.881 63.200 -0.057 0.000 0.919 -1 S HN 0.721 nan 8.310 nan 0.000 0.515 0 H N 3.574 122.577 119.070 -0.112 0.000 2.542 0 H HA 0.382 4.938 4.556 0.000 0.000 0.283 0 H C 1.803 177.094 175.328 -0.061 0.000 1.059 0 H CA 0.932 56.921 56.048 -0.098 0.000 1.162 0 H CB -0.263 29.447 29.762 -0.085 0.000 1.539 0 H HN 0.674 nan 8.280 nan 0.000 0.543 1 M N -0.272 119.272 119.600 -0.093 0.000 2.082 1 M HA -0.078 4.402 4.480 -0.000 0.000 0.258 1 M C 1.321 177.527 176.300 -0.156 0.000 1.069 1 M CA 2.100 57.340 55.300 -0.100 0.000 1.102 1 M CB -0.842 31.721 32.600 -0.061 0.000 1.336 1 M HN 0.614 nan 8.290 nan 0.000 0.404 2 Q N -0.061 119.636 119.800 -0.172 0.000 2.297 2 Q HA 0.592 4.931 4.340 -0.000 0.000 0.269 2 Q C -0.954 174.928 176.000 -0.197 0.000 1.051 2 Q CA -1.124 54.585 55.803 -0.156 0.000 0.869 2 Q CB 1.299 29.974 28.738 -0.104 0.000 1.346 2 Q HN 0.400 nan 8.270 nan 0.000 0.457 3 K N 1.865 122.179 120.400 -0.144 0.000 2.349 3 K HA 0.115 4.435 4.320 -0.000 0.000 0.289 3 K C -0.600 175.951 176.600 -0.080 0.000 1.064 3 K CA -0.154 56.064 56.287 -0.115 0.000 0.947 3 K CB 0.450 32.910 32.500 -0.067 0.000 1.007 3 K HN 0.328 nan 8.250 nan 0.000 0.478 4 K N 1.737 122.095 120.400 -0.070 0.000 2.138 4 K HA 0.163 4.483 4.320 -0.000 0.000 0.251 4 K C -0.307 176.296 176.600 0.006 0.000 1.015 4 K CA -0.335 55.927 56.287 -0.043 0.000 0.917 4 K CB 1.447 33.920 32.500 -0.045 0.000 1.021 4 K HN 0.510 nan 8.250 nan 0.000 0.485 5 S N 1.885 117.597 115.700 0.019 0.000 2.707 5 S HA 0.452 4.922 4.470 -0.000 0.000 0.312 5 S C -0.772 173.940 174.600 0.188 0.000 1.116 5 S CA -0.828 57.434 58.200 0.102 0.000 1.078 5 S CB 0.145 63.362 63.200 0.028 0.000 0.997 5 S HN 0.317 nan 8.310 nan 0.000 0.477 6 I N 4.721 125.417 120.570 0.209 0.000 2.412 6 I HA 0.343 4.513 4.170 -0.000 0.000 0.296 6 I C -0.377 175.798 176.117 0.096 0.000 0.987 6 I CA -0.891 60.472 61.300 0.104 0.000 1.180 6 I CB 1.149 39.184 38.000 0.059 0.000 1.340 6 I HN 0.706 nan 8.210 nan 0.000 0.455 7 Y N 5.876 125.967 120.300 -0.349 0.000 2.326 7 Y HA 0.476 5.026 4.550 -0.000 0.000 0.337 7 Y C -0.457 175.365 175.900 -0.130 0.000 1.023 7 Y CA -0.442 57.351 58.100 -0.511 0.000 1.143 7 Y CB 1.283 39.239 38.460 -0.839 0.000 1.183 7 Y HN 0.267 nan 8.280 nan 0.000 0.485 8 V N 6.486 126.116 119.914 -0.473 0.000 2.357 8 V HA 0.574 4.694 4.120 -0.000 0.000 0.284 8 V C -0.214 175.642 176.094 -0.398 0.000 1.018 8 V CA -0.831 61.298 62.300 -0.284 0.000 0.841 8 V CB 0.978 32.707 31.823 -0.156 0.000 0.991 8 V HN 0.941 nan 8.190 nan 0.000 0.437 9 A N 5.180 127.898 122.820 -0.170 0.000 2.391 9 A HA 0.402 4.721 4.320 -0.000 0.000 0.316 9 A C -0.442 177.071 177.584 -0.118 0.000 1.381 9 A CA -0.302 51.696 52.037 -0.065 0.000 0.998 9 A CB -0.229 18.865 19.000 0.156 0.000 1.147 9 A HN 0.934 nan 8.150 nan 0.000 0.545 10 Y N 4.088 124.220 120.300 -0.280 0.000 2.627 10 Y HA 0.170 4.720 4.550 -0.000 0.000 0.347 10 Y C 1.516 177.138 175.900 -0.463 0.000 1.099 10 Y CA 0.040 57.981 58.100 -0.264 0.000 1.408 10 Y CB 0.532 38.906 38.460 -0.144 0.000 1.247 10 Y HN 0.798 nan 8.280 nan 0.000 0.506 11 T N 0.905 115.155 114.554 -0.508 0.000 3.043 11 T HA 0.453 4.803 4.350 -0.000 0.000 0.263 11 T C 0.915 175.320 174.700 -0.492 0.000 1.094 11 T CA 0.662 62.274 62.100 -0.814 0.000 1.127 11 T CB 0.272 68.743 68.868 -0.662 0.000 0.905 11 T HN 0.853 nan 8.240 nan 0.000 0.490 12 G N -0.690 107.903 108.800 -0.346 0.000 2.260 12 G HA2 0.486 4.446 3.960 -0.000 0.000 0.250 12 G HA3 0.486 4.446 3.960 -0.000 0.000 0.250 12 G C -0.016 174.890 174.900 0.012 0.000 1.340 12 G CA -0.189 44.765 45.100 -0.244 0.000 1.056 12 G HN 1.683 nan 8.290 nan 0.000 0.471 13 G N -2.879 105.925 108.800 0.007 0.000 2.525 13 G HA2 0.344 4.304 3.960 -0.000 0.000 0.685 13 G HA3 0.344 4.304 3.960 -0.000 0.000 0.685 13 G C 0.771 175.739 174.900 0.114 0.000 1.290 13 G CA 0.645 45.790 45.100 0.075 0.000 0.915 13 G HN 1.729 nan 8.290 nan 0.000 0.548 14 T N 0.203 114.833 114.554 0.127 0.000 2.821 14 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 14 T C 2.469 177.232 174.700 0.105 0.000 1.046 14 T CA 1.639 63.809 62.100 0.117 0.000 1.139 14 T CB -0.238 68.711 68.868 0.135 0.000 0.871 14 T HN 0.595 nan 8.240 nan 0.000 0.454 15 I N 0.896 121.531 120.570 0.108 0.000 2.248 15 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 15 I C 2.073 178.173 176.117 -0.029 0.000 1.107 15 I CA 1.499 62.821 61.300 0.037 0.000 1.373 15 I CB -0.129 37.874 38.000 0.005 0.000 1.055 15 I HN 0.332 nan 8.210 nan 0.000 0.418 16 G N -0.138 108.692 108.800 0.050 0.000 3.233 16 G HA2 0.245 4.205 3.960 -0.000 0.000 0.234 16 G HA3 0.245 4.205 3.960 -0.000 0.000 0.234 16 G C 0.543 175.501 174.900 0.097 0.000 1.137 16 G CA -0.463 44.664 45.100 0.047 0.000 0.763 16 G HN 0.175 nan 8.290 nan 0.000 0.549 17 M N 0.364 120.021 119.600 0.095 0.000 2.228 17 M HA 0.336 4.816 4.480 -0.000 0.000 0.326 17 M C 0.348 176.738 176.300 0.150 0.000 1.122 17 M CA 0.283 55.654 55.300 0.118 0.000 1.161 17 M CB 1.216 33.871 32.600 0.092 0.000 1.437 17 M HN 0.102 nan 8.290 nan 0.000 0.465 18 Q N 0.073 119.977 119.800 0.173 0.000 2.552 18 Q HA 0.758 5.098 4.340 -0.000 0.000 0.289 18 Q C -0.804 175.257 176.000 0.102 0.000 1.097 18 Q CA -0.715 55.200 55.803 0.187 0.000 0.812 18 Q CB 1.969 30.820 28.738 0.189 0.000 1.460 18 Q HN 0.763 nan 8.270 nan 0.000 0.452 29 G N 3.807 112.709 108.800 0.169 0.000 2.267 29 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.257 29 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.257 29 G C 0.870 175.880 174.900 0.184 0.000 0.998 29 G CA 1.227 46.418 45.100 0.152 0.000 0.620 29 G HN 1.074 nan 8.290 nan 0.000 0.529 30 H N -0.012 119.106 119.070 0.080 0.000 2.319 30 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 30 H C 2.607 177.947 175.328 0.020 0.000 1.092 30 H CA 1.384 57.463 56.048 0.051 0.000 1.302 30 H CB -0.007 29.790 29.762 0.059 0.000 1.373 30 H HN 0.363 nan 8.280 nan 0.000 0.497 31 L N 1.225 122.449 121.223 0.002 0.000 1.989 31 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 31 L C 2.034 178.811 176.870 -0.156 0.000 1.071 31 L CA 1.881 56.586 54.840 -0.225 0.000 0.749 31 L CB -0.983 40.800 42.059 -0.460 0.000 0.890 31 L HN 0.513 nan 8.230 nan 0.000 0.431 32 Q N -0.664 119.108 119.800 -0.048 0.000 2.135 32 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 32 Q C 2.194 178.202 176.000 0.015 0.000 0.981 32 Q CA 1.980 57.779 55.803 -0.006 0.000 0.856 32 Q CB -0.187 28.584 28.738 0.055 0.000 0.902 32 Q HN 0.354 nan 8.270 nan 0.000 0.425 33 R N 0.578 121.104 120.500 0.043 0.000 2.090 33 R HA -0.095 4.244 4.340 -0.000 0.000 0.228 33 R C 2.024 178.349 176.300 0.041 0.000 1.110 33 R CA 1.354 57.487 56.100 0.055 0.000 0.973 33 R CB -0.124 30.229 30.300 0.088 0.000 0.869 33 R HN 0.170 nan 8.270 nan 0.000 0.440 34 Q N 0.455 120.263 119.800 0.013 0.000 2.084 34 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 34 Q C 2.182 178.148 176.000 -0.058 0.000 0.978 34 Q CA 1.564 57.351 55.803 -0.026 0.000 0.844 34 Q CB -0.285 28.379 28.738 -0.123 0.000 0.898 34 Q HN 0.407 nan 8.270 nan 0.000 0.426 35 L N -0.031 121.111 121.223 -0.135 0.000 2.141 35 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 35 L C 2.364 179.318 176.870 0.139 0.000 1.094 35 L CA 0.891 55.601 54.840 -0.215 0.000 0.763 35 L CB -0.629 41.214 42.059 -0.360 0.000 0.908 35 L HN 0.103 nan 8.230 nan 0.000 0.437 36 A N 0.044 122.954 122.820 0.150 0.000 2.019 36 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 36 A C 2.075 179.735 177.584 0.126 0.000 1.164 36 A CA 1.183 53.318 52.037 0.163 0.000 0.644 36 A CB -0.475 18.543 19.000 0.030 0.000 0.805 36 A HN 0.419 nan 8.150 nan 0.000 0.449 37 L N -0.961 120.330 121.223 0.113 0.000 2.591 37 L HA 0.210 4.550 4.340 -0.000 0.000 0.228 37 L C 0.224 177.179 176.870 0.141 0.000 1.133 37 L CA -0.073 54.824 54.840 0.094 0.000 0.880 37 L CB -0.155 41.942 42.059 0.064 0.000 1.033 37 L HN 0.341 nan 8.230 nan 0.000 0.450 38 M N 0.162 119.901 119.600 0.231 0.000 2.036 38 M HA 0.255 4.735 4.480 -0.000 0.000 0.337 38 M C -1.701 174.827 176.300 0.380 0.000 1.012 38 M CA -1.709 53.757 55.300 0.276 0.000 0.962 38 M CB 1.514 34.317 32.600 0.337 0.000 1.423 38 M HN -0.263 nan 8.290 nan 0.000 0.405 39 P HA -0.264 nan 4.420 nan 0.000 0.216 39 P C 1.004 178.413 177.300 0.181 0.000 1.154 39 P CA 1.571 64.817 63.100 0.243 0.000 0.865 39 P CB -0.018 31.756 31.700 0.123 0.000 0.789 40 E N -0.905 119.338 120.200 0.070 0.000 2.130 40 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 40 E C 1.406 177.886 176.600 -0.200 0.000 0.998 40 E CA 1.257 57.591 56.400 -0.109 0.000 0.806 40 E CB -1.421 28.128 29.700 -0.252 0.000 0.738 40 E HN 0.234 nan 8.360 nan 0.000 0.459 41 F N 0.892 120.754 119.950 -0.146 0.000 2.699 41 F HA -0.016 4.511 4.527 0.000 0.000 0.298 41 F C 1.506 177.066 175.800 -0.399 0.000 1.154 41 F CA 0.826 58.660 58.000 -0.276 0.000 1.457 41 F CB 0.081 38.879 39.000 -0.336 0.000 1.106 41 F HN 0.143 nan 8.300 nan 0.000 0.585 42 H N -1.054 118.166 119.070 0.250 0.000 2.662 42 H HA 0.260 4.816 4.556 -0.000 0.000 0.268 42 H C 0.519 175.906 175.328 0.099 0.000 1.152 42 H CA -0.252 55.896 56.048 0.167 0.000 1.072 42 H CB 0.181 30.017 29.762 0.123 0.000 1.660 42 H HN -0.042 nan 8.280 nan 0.000 0.584 43 R N 2.075 122.648 120.500 0.121 0.000 2.694 43 R HA 0.043 4.383 4.340 -0.000 0.000 0.268 43 R C -1.356 175.000 176.300 0.094 0.000 1.061 43 R CA -1.331 54.817 56.100 0.081 0.000 1.133 43 R CB 0.366 30.680 30.300 0.023 0.000 1.020 43 R HN 0.153 nan 8.270 nan 0.000 0.475 44 P HA -0.096 nan 4.420 nan 0.000 0.222 44 P C -0.000 177.374 177.300 0.124 0.000 1.147 44 P CA 1.167 64.320 63.100 0.087 0.000 0.790 44 P CB 0.375 32.116 31.700 0.068 0.000 0.780 45 E N -1.350 118.932 120.200 0.137 0.000 2.482 45 E HA 0.060 4.410 4.350 -0.000 0.000 0.196 45 E C 1.018 177.786 176.600 0.280 0.000 1.047 45 E CA 0.483 57.016 56.400 0.222 0.000 0.869 45 E CB -0.403 29.373 29.700 0.126 0.000 0.836 45 E HN 0.264 nan 8.360 nan 0.000 0.520 46 M N 1.607 121.320 119.600 0.189 0.000 2.342 46 M HA 0.307 4.786 4.480 -0.000 0.000 0.332 46 M C -2.272 174.137 176.300 0.182 0.000 1.166 46 M CA -2.673 52.744 55.300 0.195 0.000 1.086 46 M CB 0.710 33.385 32.600 0.125 0.000 1.541 46 M HN -0.171 nan 8.290 nan 0.000 0.462 47 P HA 0.165 nan 4.420 nan 0.000 0.276 47 P C -0.908 176.523 177.300 0.217 0.000 1.244 47 P CA -0.362 62.823 63.100 0.141 0.000 0.801 47 P CB 0.827 32.589 31.700 0.102 0.000 1.006 48 D N 0.694 121.183 120.400 0.148 0.000 2.339 48 D HA 0.363 5.003 4.640 -0.000 0.000 0.245 48 D C -0.038 176.399 176.300 0.229 0.000 1.115 48 D CA 0.672 54.740 54.000 0.114 0.000 0.917 48 D CB 0.227 41.050 40.800 0.039 0.000 1.192 48 D HN 0.331 nan 8.370 nan 0.000 0.428 49 F N -2.186 117.817 119.950 0.088 0.000 2.631 49 F HA 0.553 5.080 4.527 -0.000 0.000 0.308 49 F C -0.941 174.905 175.800 0.077 0.000 1.097 49 F CA -0.912 57.133 58.000 0.075 0.000 0.952 49 F CB 1.355 40.371 39.000 0.028 0.000 1.307 49 F HN -0.050 nan 8.300 nan 0.000 0.450 50 T N 3.566 118.250 114.554 0.217 0.000 2.824 50 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 50 T C -0.550 174.159 174.700 0.014 0.000 0.993 50 T CA -0.427 61.740 62.100 0.113 0.000 0.967 50 T CB 1.450 70.457 68.868 0.231 0.000 0.960 50 T HN 0.583 nan 8.240 nan 0.000 0.441 51 I N 2.923 123.518 120.570 0.043 0.000 2.336 51 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 51 I C 0.343 176.481 176.117 0.035 0.000 0.991 51 I CA -0.716 60.582 61.300 -0.003 0.000 1.227 51 I CB 1.044 39.087 38.000 0.073 0.000 1.366 51 I HN 0.655 nan 8.210 nan 0.000 0.466 52 H N 6.973 125.944 119.070 -0.166 0.000 2.638 52 H HA 0.279 4.835 4.556 -0.000 0.000 0.303 52 H C -0.731 174.703 175.328 0.177 0.000 1.034 52 H CA -0.669 55.374 56.048 -0.009 0.000 1.225 52 H CB 0.983 30.714 29.762 -0.050 0.000 1.394 52 H HN 0.636 nan 8.280 nan 0.000 0.477 53 E N 5.372 125.709 120.200 0.227 0.000 2.229 53 E HA 0.045 4.395 4.350 -0.000 0.000 0.283 53 E C -0.839 175.764 176.600 0.005 0.000 1.030 53 E CA -0.696 55.767 56.400 0.106 0.000 0.836 53 E CB 0.591 30.385 29.700 0.158 0.000 1.068 53 E HN 0.499 nan 8.360 nan 0.000 0.401 54 Y N 2.110 122.159 120.300 -0.417 0.000 2.397 54 Y HA 0.095 4.645 4.550 -0.000 0.000 0.335 54 Y C 0.724 176.498 175.900 -0.210 0.000 1.213 54 Y CA -0.420 57.478 58.100 -0.336 0.000 1.391 54 Y CB 1.354 39.614 38.460 -0.333 0.000 1.293 54 Y HN 0.413 nan 8.280 nan 0.000 0.557 55 T N 3.237 117.772 114.554 -0.032 0.000 2.864 55 T HA 0.611 4.961 4.350 -0.000 0.000 0.299 55 T C -2.241 172.427 174.700 -0.055 0.000 1.011 55 T CA -1.465 60.614 62.100 -0.035 0.000 0.975 55 T CB 1.111 69.973 68.868 -0.010 0.000 0.962 55 T HN 0.438 nan 8.240 nan 0.000 0.448 56 P HA 0.550 nan 4.420 nan 0.000 0.280 56 P C -0.421 176.832 177.300 -0.078 0.000 1.272 56 P CA -0.911 62.156 63.100 -0.056 0.000 0.819 56 P CB 1.259 32.931 31.700 -0.047 0.000 1.122 57 L N 0.213 121.363 121.223 -0.121 0.000 2.436 57 L HA 0.333 4.673 4.340 -0.000 0.000 0.265 57 L C 0.822 177.609 176.870 -0.138 0.000 1.168 57 L CA -0.141 54.578 54.840 -0.200 0.000 0.815 57 L CB 0.151 42.040 42.059 -0.282 0.000 1.109 57 L HN 0.309 nan 8.230 nan 0.000 0.462 58 M N 1.286 120.792 119.600 -0.156 0.000 2.591 58 M HA 0.337 4.817 4.480 -0.000 0.000 0.306 58 M C -1.188 175.047 176.300 -0.109 0.000 1.190 58 M CA -0.820 54.411 55.300 -0.116 0.000 0.889 58 M CB 2.279 34.811 32.600 -0.113 0.000 1.728 58 M HN 0.417 nan 8.290 nan 0.000 0.458 59 D N 1.101 121.460 120.400 -0.067 0.000 2.304 59 D HA 0.098 4.738 4.640 -0.000 0.000 0.250 59 D C 0.907 177.174 176.300 -0.055 0.000 1.107 59 D CA 0.225 54.201 54.000 -0.040 0.000 0.885 59 D CB 1.540 42.333 40.800 -0.013 0.000 1.192 59 D HN 0.736 nan 8.370 nan 0.000 0.436 60 S N 0.661 116.332 115.700 -0.048 0.000 2.500 60 S HA -0.175 4.295 4.470 -0.000 0.000 0.239 60 S C 1.669 176.296 174.600 0.046 0.000 0.989 60 S CA 1.067 59.251 58.200 -0.027 0.000 0.951 60 S CB -0.168 63.087 63.200 0.092 0.000 0.759 60 S HN 0.422 nan 8.310 nan 0.000 0.523 61 S N 1.072 116.789 115.700 0.030 0.000 2.515 61 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 61 S C 0.887 175.480 174.600 -0.012 0.000 0.987 61 S CA 0.530 58.742 58.200 0.020 0.000 0.936 61 S CB -0.262 62.949 63.200 0.019 0.000 0.766 61 S HN 0.517 nan 8.310 nan 0.000 0.528 62 D N 0.883 121.269 120.400 -0.023 0.000 2.363 62 D HA 0.273 4.913 4.640 -0.000 0.000 0.214 62 D C 0.193 176.458 176.300 -0.059 0.000 1.093 62 D CA 0.082 54.058 54.000 -0.040 0.000 0.837 62 D CB 0.097 40.875 40.800 -0.038 0.000 0.948 62 D HN 0.471 nan 8.370 nan 0.000 0.507 63 M N 0.774 120.342 119.600 -0.053 0.000 2.243 63 M HA 0.117 4.597 4.480 -0.000 0.000 0.341 63 M C 0.842 177.029 176.300 -0.188 0.000 1.130 63 M CA 0.472 55.723 55.300 -0.082 0.000 1.162 63 M CB 1.085 33.694 32.600 0.016 0.000 1.497 63 M HN -0.103 nan 8.290 nan 0.000 0.456 64 T N -1.203 113.169 114.554 -0.304 0.000 2.864 64 T HA 0.484 4.834 4.350 -0.000 0.000 0.289 64 T C -2.498 171.667 174.700 -0.891 0.000 1.082 64 T CA -1.728 60.094 62.100 -0.462 0.000 1.009 64 T CB 1.577 70.285 68.868 -0.267 0.000 1.234 64 T HN 0.278 nan 8.240 nan 0.000 0.526 65 P HA -0.015 nan 4.420 nan 0.000 0.219 65 P C 1.045 178.038 177.300 -0.512 0.000 1.146 65 P CA 0.998 63.319 63.100 -1.299 0.000 0.808 65 P CB 0.023 31.257 31.700 -0.777 0.000 0.779 66 E N -0.626 119.399 120.200 -0.292 0.000 2.153 66 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 66 E C 1.605 178.228 176.600 0.038 0.000 0.988 66 E CA 1.084 57.421 56.400 -0.104 0.000 0.811 66 E CB -0.636 29.036 29.700 -0.047 0.000 0.746 66 E HN 0.337 nan 8.360 nan 0.000 0.466 67 D N -0.645 119.766 120.400 0.018 0.000 2.183 67 D HA -0.129 4.511 4.640 -0.000 0.000 0.203 67 D C 1.433 177.921 176.300 0.314 0.000 0.969 67 D CA 0.646 54.779 54.000 0.221 0.000 0.842 67 D CB -0.107 40.734 40.800 0.069 0.000 0.957 67 D HN 0.316 nan 8.370 nan 0.000 0.484 68 W N 1.450 122.844 121.300 0.157 0.000 2.388 68 W HA -0.078 4.582 4.660 -0.000 0.000 0.294 68 W C 2.452 179.052 176.519 0.136 0.000 1.212 68 W CA 0.218 57.647 57.345 0.140 0.000 1.271 68 W CB -1.226 28.289 29.460 0.093 0.000 1.126 68 W HN 0.087 nan 8.180 nan 0.000 0.535 69 Q N -0.196 119.787 119.800 0.306 0.000 2.084 69 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 69 Q C 1.982 178.067 176.000 0.142 0.000 0.978 69 Q CA 2.098 57.999 55.803 0.163 0.000 0.844 69 Q CB -0.691 28.068 28.738 0.035 0.000 0.898 69 Q HN 0.382 nan 8.270 nan 0.000 0.426 70 H N -0.681 118.492 119.070 0.172 0.000 2.319 70 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 70 H C 1.844 177.319 175.328 0.245 0.000 1.092 70 H CA 1.940 58.090 56.048 0.171 0.000 1.302 70 H CB -0.038 29.828 29.762 0.174 0.000 1.373 70 H HN 0.256 nan 8.280 nan 0.000 0.497 71 I N 0.120 120.963 120.570 0.456 0.000 2.226 71 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 71 I C 2.706 178.995 176.117 0.288 0.000 1.100 71 I CA 0.896 62.450 61.300 0.424 0.000 1.374 71 I CB -0.367 37.851 38.000 0.364 0.000 1.057 71 I HN 0.325 nan 8.210 nan 0.000 0.413 72 A N 0.589 123.541 122.820 0.220 0.000 1.908 72 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 72 A C 2.198 179.836 177.584 0.090 0.000 1.181 72 A CA 1.804 53.914 52.037 0.122 0.000 0.627 72 A CB -0.601 18.468 19.000 0.114 0.000 0.818 72 A HN 0.467 nan 8.150 nan 0.000 0.445 73 E N -0.777 119.495 120.200 0.119 0.000 2.150 73 E HA -0.184 4.165 4.350 -0.000 0.000 0.193 73 E C 1.614 178.289 176.600 0.124 0.000 0.985 73 E CA 0.954 57.407 56.400 0.087 0.000 0.814 73 E CB -0.134 29.613 29.700 0.078 0.000 0.752 73 E HN 0.636 nan 8.360 nan 0.000 0.466 74 D N 0.770 121.302 120.400 0.221 0.000 2.144 74 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 74 D C 1.772 178.245 176.300 0.289 0.000 0.978 74 D CA 0.814 55.016 54.000 0.335 0.000 0.833 74 D CB 0.026 41.126 40.800 0.499 0.000 0.961 74 D HN 0.114 nan 8.370 nan 0.000 0.470 75 I N -0.160 120.489 120.570 0.133 0.000 2.202 75 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 75 I C 2.282 178.312 176.117 -0.146 0.000 1.091 75 I CA 0.863 62.085 61.300 -0.130 0.000 1.368 75 I CB -0.185 37.673 38.000 -0.236 0.000 1.058 75 I HN -0.038 nan 8.210 nan 0.000 0.410 76 K N 1.819 122.170 120.400 -0.082 0.000 2.057 76 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 76 K C 2.016 178.609 176.600 -0.012 0.000 1.049 76 K CA 1.816 58.055 56.287 -0.080 0.000 0.931 76 K CB -0.485 31.964 32.500 -0.085 0.000 0.714 76 K HN 0.261 nan 8.250 nan 0.000 0.440 77 A N -0.171 122.632 122.820 -0.028 0.000 1.978 77 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 77 A C 1.212 178.615 177.584 -0.303 0.000 1.170 77 A CA 1.950 53.886 52.037 -0.169 0.000 0.636 77 A CB -0.722 18.140 19.000 -0.230 0.000 0.810 77 A HN 0.607 nan 8.150 nan 0.000 0.448 78 H N -3.878 115.199 119.070 0.012 0.000 2.672 78 H HA 0.221 4.777 4.556 -0.000 0.000 0.277 78 H C 1.135 176.691 175.328 0.380 0.000 1.074 78 H CA -0.122 55.990 56.048 0.107 0.000 1.173 78 H CB -0.107 29.495 29.762 -0.266 0.000 1.558 78 H HN 0.528 nan 8.280 nan 0.000 0.539 79 Y N 2.028 122.454 120.300 0.210 0.000 2.081 79 Y HA -0.289 4.261 4.550 -0.000 0.000 0.280 79 Y C 1.409 177.516 175.900 0.344 0.000 1.163 79 Y CA 1.963 60.237 58.100 0.290 0.000 1.135 79 Y CB -0.076 38.408 38.460 0.041 0.000 0.970 79 Y HN 0.174 nan 8.280 nan 0.000 0.498 80 D N -0.414 120.106 120.400 0.200 0.000 2.310 80 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 80 D C 1.218 177.517 176.300 -0.001 0.000 0.965 80 D CA 1.287 55.309 54.000 0.036 0.000 0.879 80 D CB -0.227 40.614 40.800 0.068 0.000 0.921 80 D HN 0.475 nan 8.370 nan 0.000 0.510 81 D N -1.227 119.210 120.400 0.062 0.000 2.350 81 D HA 0.029 4.669 4.640 -0.000 0.000 0.213 81 D C -0.038 176.009 176.300 -0.423 0.000 1.031 81 D CA 0.269 54.186 54.000 -0.138 0.000 0.861 81 D CB 0.334 41.059 40.800 -0.124 0.000 0.926 81 D HN 0.254 nan 8.370 nan 0.000 0.520 82 Y N -0.237 120.046 120.300 -0.028 0.000 2.605 82 Y HA 0.257 4.807 4.550 -0.000 0.000 0.343 82 Y C 0.891 176.631 175.900 -0.267 0.000 1.036 82 Y CA -1.039 56.961 58.100 -0.167 0.000 1.065 82 Y CB 1.565 39.847 38.460 -0.297 0.000 1.288 82 Y HN -0.328 nan 8.280 nan 0.000 0.481 83 D N 0.236 120.570 120.400 -0.110 0.000 2.354 83 D HA 0.251 4.890 4.640 -0.000 0.000 0.209 83 D C 0.467 176.662 176.300 -0.176 0.000 1.015 83 D CA 0.680 54.603 54.000 -0.129 0.000 0.867 83 D CB 0.917 41.667 40.800 -0.083 0.000 0.933 83 D HN 0.682 nan 8.370 nan 0.000 0.520 84 G N -0.225 108.337 108.800 -0.398 0.000 2.576 84 G HA2 0.495 4.455 3.960 -0.000 0.000 0.290 84 G HA3 0.495 4.455 3.960 -0.000 0.000 0.290 84 G C -1.908 172.537 174.900 -0.758 0.000 1.442 84 G CA -0.831 44.061 45.100 -0.347 0.000 0.792 84 G HN -0.050 nan 8.290 nan 0.000 0.491 85 F N -0.229 119.811 119.950 0.150 0.000 2.561 85 F HA 0.610 5.137 4.527 -0.000 0.000 0.313 85 F C -0.105 175.761 175.800 0.109 0.000 1.126 85 F CA -0.943 57.158 58.000 0.168 0.000 0.918 85 F CB 2.787 41.916 39.000 0.216 0.000 1.199 85 F HN 0.297 nan 8.300 nan 0.000 0.444 86 V N 4.953 124.984 119.914 0.194 0.000 2.448 86 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 86 V C -0.427 175.730 176.094 0.105 0.000 1.025 86 V CA -0.664 61.699 62.300 0.105 0.000 0.859 86 V CB 1.845 33.670 31.823 0.003 0.000 0.988 86 V HN 0.447 nan 8.190 nan 0.000 0.431 87 I N 5.987 126.623 120.570 0.110 0.000 2.306 87 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 87 I C -0.002 176.170 176.117 0.091 0.000 1.036 87 I CA -0.370 60.989 61.300 0.099 0.000 1.221 87 I CB 1.236 39.307 38.000 0.118 0.000 1.385 87 I HN 0.391 nan 8.210 nan 0.000 0.472 88 L N 6.695 127.956 121.223 0.063 0.000 2.319 88 L HA 0.315 4.655 4.340 -0.000 0.000 0.280 88 L C 0.048 177.022 176.870 0.173 0.000 1.099 88 L CA 0.158 55.056 54.840 0.097 0.000 0.828 88 L CB 0.451 42.535 42.059 0.043 0.000 1.150 88 L HN 0.557 nan 8.230 nan 0.000 0.442 89 H N 2.061 121.181 119.070 0.083 0.000 3.037 89 H HA 0.333 4.889 4.556 -0.000 0.000 0.355 89 H C -0.521 174.888 175.328 0.135 0.000 1.263 89 H CA -0.403 55.694 56.048 0.082 0.000 1.129 89 H CB 2.245 32.050 29.762 0.071 0.000 1.861 89 H HN 0.640 nan 8.280 nan 0.000 0.546 90 G N 0.352 109.245 108.800 0.156 0.000 2.527 90 G HA2 0.164 4.123 3.960 -0.000 0.000 0.248 90 G HA3 0.164 4.123 3.960 -0.000 0.000 0.248 90 G C 1.115 176.271 174.900 0.426 0.000 1.231 90 G CA 0.301 45.538 45.100 0.228 0.000 0.838 90 G HN 0.673 nan 8.290 nan 0.000 0.570 91 T N -1.000 113.757 114.554 0.338 0.000 2.904 91 T HA -0.101 4.248 4.350 -0.000 0.000 0.267 91 T C 1.555 176.443 174.700 0.313 0.000 1.059 91 T CA 1.472 63.799 62.100 0.378 0.000 1.137 91 T CB -0.140 68.878 68.868 0.251 0.000 0.879 91 T HN 0.343 nan 8.240 nan 0.000 0.467 92 D N 2.406 122.937 120.400 0.219 0.000 2.149 92 D HA -0.091 4.549 4.640 -0.000 0.000 0.194 92 D C 1.963 178.433 176.300 0.282 0.000 1.001 92 D CA 2.142 56.250 54.000 0.180 0.000 0.849 92 D CB -0.396 40.481 40.800 0.128 0.000 0.939 92 D HN 0.743 nan 8.370 nan 0.000 0.449 93 T N -3.240 111.542 114.554 0.380 0.000 3.288 93 T HA 0.238 4.588 4.350 -0.000 0.000 0.293 93 T C 1.356 176.301 174.700 0.408 0.000 1.008 93 T CA -0.309 62.094 62.100 0.505 0.000 0.929 93 T CB -0.113 68.996 68.868 0.401 0.000 1.152 93 T HN -0.040 nan 8.240 nan 0.000 0.517 94 M N 1.306 121.048 119.600 0.235 0.000 2.149 94 M HA -0.017 4.463 4.480 -0.000 0.000 0.261 94 M C 2.370 178.544 176.300 -0.211 0.000 1.064 94 M CA 2.106 57.276 55.300 -0.217 0.000 1.102 94 M CB -0.337 32.191 32.600 -0.120 0.000 1.369 94 M HN 0.532 nan 8.290 nan 0.000 0.408 95 A N -0.850 121.947 122.820 -0.039 0.000 1.969 95 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 95 A C 1.620 179.087 177.584 -0.195 0.000 1.169 95 A CA 1.150 53.090 52.037 -0.162 0.000 0.635 95 A CB -0.960 17.966 19.000 -0.124 0.000 0.810 95 A HN 0.640 nan 8.150 nan 0.000 0.445 96 Y N 0.281 120.549 120.300 -0.054 0.000 2.200 96 Y HA -0.137 4.413 4.550 -0.000 0.000 0.290 96 Y C 2.947 178.635 175.900 -0.353 0.000 1.137 96 Y CA 1.831 59.875 58.100 -0.094 0.000 1.163 96 Y CB -0.826 37.729 38.460 0.159 0.000 0.988 96 Y HN 0.243 nan 8.280 nan 0.000 0.518 97 T N -0.084 114.424 114.554 -0.077 0.000 2.746 97 T HA -0.219 4.130 4.350 -0.000 0.000 0.267 97 T C 2.221 176.740 174.700 -0.302 0.000 1.039 97 T CA 1.332 63.279 62.100 -0.253 0.000 1.142 97 T CB -0.637 68.187 68.868 -0.073 0.000 0.866 97 T HN 0.443 nan 8.240 nan 0.000 0.444 98 A N 1.320 123.984 122.820 -0.261 0.000 1.902 98 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 98 A C 2.610 180.039 177.584 -0.259 0.000 1.181 98 A CA 1.978 53.879 52.037 -0.227 0.000 0.623 98 A CB -0.838 18.031 19.000 -0.218 0.000 0.818 98 A HN 0.446 nan 8.150 nan 0.000 0.443 99 S N -0.094 115.440 115.700 -0.275 0.000 2.355 99 S HA -0.023 4.447 4.470 -0.000 0.000 0.222 99 S C 2.351 176.795 174.600 -0.260 0.000 1.031 99 S CA 1.168 59.211 58.200 -0.262 0.000 0.993 99 S CB -0.532 62.575 63.200 -0.156 0.000 0.859 99 S HN 0.806 nan 8.310 nan 0.000 0.453 100 A N 1.714 124.296 122.820 -0.397 0.000 1.883 100 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 100 A C 2.124 179.597 177.584 -0.185 0.000 1.186 100 A CA 1.309 53.105 52.037 -0.402 0.000 0.624 100 A CB -0.877 17.441 19.000 -1.137 0.000 0.822 100 A HN 0.455 nan 8.150 nan 0.000 0.444 101 L N 0.549 121.645 121.223 -0.213 0.000 2.131 101 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 101 L C 3.026 179.789 176.870 -0.178 0.000 1.092 101 L CA 1.552 56.320 54.840 -0.121 0.000 0.759 101 L CB -0.605 41.402 42.059 -0.086 0.000 0.903 101 L HN 0.661 nan 8.230 nan 0.000 0.435 102 S N 0.036 115.549 115.700 -0.313 0.000 2.382 102 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 102 S C 1.800 176.078 174.600 -0.536 0.000 1.027 102 S CA 1.129 59.058 58.200 -0.453 0.000 0.991 102 S CB -0.659 62.158 63.200 -0.639 0.000 0.823 102 S HN 0.310 nan 8.310 nan 0.000 0.469 103 F N 1.452 121.223 119.950 -0.298 0.000 2.234 103 F HA 0.355 4.882 4.527 -0.000 0.000 0.296 103 F C 2.534 178.031 175.800 -0.504 0.000 1.089 103 F CA 0.607 58.272 58.000 -0.558 0.000 1.343 103 F CB -0.597 37.993 39.000 -0.683 0.000 1.040 103 F HN 0.153 nan 8.300 nan 0.000 0.498 104 M N -0.410 119.175 119.600 -0.025 0.000 2.200 104 M HA -0.063 4.417 4.480 -0.000 0.000 0.265 104 M C 0.430 176.781 176.300 0.086 0.000 1.066 104 M CA 1.148 56.528 55.300 0.133 0.000 1.127 104 M CB -0.366 32.320 32.600 0.144 0.000 1.379 104 M HN -0.106 nan 8.290 nan 0.000 0.420 105 L N 1.895 123.102 121.223 -0.026 0.000 2.356 105 L HA 0.186 4.526 4.340 -0.000 0.000 0.282 105 L C 0.220 177.051 176.870 -0.066 0.000 1.132 105 L CA -0.267 54.528 54.840 -0.075 0.000 0.923 105 L CB -0.353 41.643 42.059 -0.106 0.000 1.278 105 L HN 0.201 nan 8.230 nan 0.000 0.436 106 E N 4.217 124.388 120.200 -0.049 0.000 2.301 106 E HA 0.099 4.449 4.350 -0.000 0.000 0.275 106 E C -0.061 176.506 176.600 -0.056 0.000 1.030 106 E CA -0.507 55.888 56.400 -0.009 0.000 0.852 106 E CB 0.598 30.332 29.700 0.056 0.000 1.060 106 E HN 0.530 nan 8.360 nan 0.000 0.401 107 N N 2.049 120.744 118.700 -0.009 0.000 2.780 107 N HA -0.212 4.527 4.740 -0.000 0.000 0.248 107 N C -0.806 174.716 175.510 0.020 0.000 1.102 107 N CA 0.432 53.493 53.050 0.018 0.000 0.697 107 N CB -1.464 37.024 38.487 0.001 0.000 1.028 107 N HN 0.409 nan 8.380 nan 0.000 0.554 108 L N 0.517 121.757 121.223 0.028 0.000 2.433 108 L HA 0.448 4.787 4.340 -0.000 0.000 0.275 108 L C 1.339 178.333 176.870 0.207 0.000 1.128 108 L CA 0.724 55.609 54.840 0.074 0.000 0.875 108 L CB 0.524 42.613 42.059 0.049 0.000 1.171 108 L HN 0.256 nan 8.230 nan 0.000 0.463 109 G N 4.847 113.844 108.800 0.328 0.000 3.651 109 G HA2 0.236 4.196 3.960 -0.000 0.000 0.279 109 G HA3 0.236 4.196 3.960 -0.000 0.000 0.279 109 G C 0.152 175.201 174.900 0.248 0.000 1.024 109 G CA -0.304 44.959 45.100 0.271 0.000 0.813 109 G HN 0.530 nan 8.290 nan 0.000 0.518 110 K N 0.602 121.197 120.400 0.325 0.000 2.512 110 K HA 0.410 4.730 4.320 -0.000 0.000 0.263 110 K C -3.019 173.761 176.600 0.301 0.000 0.966 110 K CA -1.912 54.542 56.287 0.280 0.000 0.851 110 K CB 3.168 35.868 32.500 0.333 0.000 1.395 110 K HN -0.151 nan 8.250 nan 0.000 0.440 111 P HA 0.131 nan 4.420 nan 0.000 0.275 111 P C -0.791 176.694 177.300 0.308 0.000 1.227 111 P CA -0.328 62.901 63.100 0.215 0.000 0.781 111 P CB 0.924 32.708 31.700 0.139 0.000 0.906 112 V N 5.292 125.349 119.914 0.239 0.000 2.447 112 V HA 0.377 4.497 4.120 -0.000 0.000 0.292 112 V C 0.217 176.402 176.094 0.152 0.000 1.021 112 V CA -0.413 62.034 62.300 0.245 0.000 0.850 112 V CB 1.430 33.355 31.823 0.171 0.000 1.005 112 V HN 0.412 nan 8.190 nan 0.000 0.426 113 I N 5.220 125.879 120.570 0.149 0.000 2.418 113 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 113 I C -0.451 175.724 176.117 0.096 0.000 1.008 113 I CA -0.936 60.431 61.300 0.112 0.000 1.104 113 I CB 2.139 40.203 38.000 0.107 0.000 1.264 113 I HN 0.247 nan 8.210 nan 0.000 0.438 114 V N 4.983 124.933 119.914 0.060 0.000 2.481 114 V HA 0.600 4.720 4.120 -0.000 0.000 0.286 114 V C 0.178 176.315 176.094 0.072 0.000 1.042 114 V CA -0.061 62.257 62.300 0.031 0.000 0.928 114 V CB 1.495 33.271 31.823 -0.078 0.000 0.986 114 V HN 0.866 nan 8.190 nan 0.000 0.462 115 T N 2.110 116.735 114.554 0.118 0.000 2.711 115 T HA 0.833 5.183 4.350 -0.000 0.000 0.302 115 T C -0.225 174.623 174.700 0.246 0.000 1.373 115 T CA 0.368 62.595 62.100 0.213 0.000 1.000 115 T CB 1.856 70.845 68.868 0.202 0.000 1.483 115 T HN 1.190 nan 8.240 nan 0.000 0.499 116 G N 0.860 109.857 108.800 0.329 0.000 2.435 116 G HA2 0.584 4.544 3.960 -0.000 0.000 0.228 116 G HA3 0.584 4.544 3.960 -0.000 0.000 0.228 116 G C -1.206 173.876 174.900 0.302 0.000 1.198 116 G CA 0.303 45.591 45.100 0.315 0.000 0.948 116 G HN 1.671 nan 8.290 nan 0.000 0.487 117 S N -1.654 114.276 115.700 0.382 0.000 2.565 117 S HA 0.512 4.982 4.470 -0.000 0.000 0.269 117 S C -0.054 174.804 174.600 0.430 0.000 1.153 117 S CA -0.408 57.993 58.200 0.336 0.000 0.835 117 S CB 2.104 65.391 63.200 0.146 0.000 1.122 117 S HN 0.490 nan 8.310 nan 0.000 0.462 118 Q N 0.347 120.425 119.800 0.463 0.000 2.269 118 Q HA 0.342 4.681 4.340 -0.000 0.000 0.201 118 Q C 0.045 176.166 176.000 0.202 0.000 0.946 118 Q CA 0.942 56.932 55.803 0.311 0.000 0.877 118 Q CB 0.032 28.921 28.738 0.252 0.000 0.963 118 Q HN 0.720 nan 8.270 nan 0.000 0.472 119 I N 1.503 122.215 120.570 0.237 0.000 2.465 119 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 119 I C -2.420 173.776 176.117 0.132 0.000 1.014 119 I CA -2.606 58.798 61.300 0.174 0.000 1.093 119 I CB 2.211 40.345 38.000 0.222 0.000 1.267 119 I HN -0.226 nan 8.210 nan 0.000 0.431 120 P HA -0.038 nan 4.420 nan 0.000 0.265 120 P C 0.563 177.882 177.300 0.031 0.000 1.187 120 P CA -0.176 62.962 63.100 0.062 0.000 0.766 120 P CB 0.666 32.405 31.700 0.065 0.000 0.820 121 L N 3.956 125.164 121.223 -0.025 0.000 2.265 121 L HA -0.156 4.184 4.340 -0.000 0.000 0.215 121 L C 1.967 178.807 176.870 -0.050 0.000 1.117 121 L CA 1.894 56.697 54.840 -0.062 0.000 0.782 121 L CB -1.144 40.825 42.059 -0.151 0.000 0.914 121 L HN 0.411 nan 8.230 nan 0.000 0.441 122 A N -1.736 121.063 122.820 -0.034 0.000 2.169 122 A HA 0.026 4.346 4.320 -0.000 0.000 0.212 122 A C 1.020 178.650 177.584 0.077 0.000 1.153 122 A CA 0.224 52.296 52.037 0.058 0.000 0.756 122 A CB -0.321 18.802 19.000 0.204 0.000 0.813 122 A HN 0.487 nan 8.150 nan 0.000 0.471 123 E N -0.173 120.064 120.200 0.061 0.000 2.250 123 E HA 0.487 4.836 4.350 -0.000 0.000 0.269 123 E C -0.221 176.415 176.600 0.060 0.000 1.018 123 E CA -0.803 55.636 56.400 0.065 0.000 0.873 123 E CB 1.340 31.082 29.700 0.071 0.000 1.134 123 E HN 0.496 nan 8.360 nan 0.000 0.403 124 L N -0.252 121.006 121.223 0.058 0.000 2.453 124 L HA 0.425 4.765 4.340 -0.000 0.000 0.261 124 L C 0.425 177.337 176.870 0.071 0.000 1.179 124 L CA -0.596 54.276 54.840 0.053 0.000 0.813 124 L CB 0.586 42.673 42.059 0.046 0.000 1.110 124 L HN 0.695 nan 8.230 nan 0.000 0.466 125 R N -0.070 120.465 120.500 0.058 0.000 3.963 125 R HA -0.161 4.178 4.340 -0.000 0.000 0.394 125 R C 0.328 176.685 176.300 0.094 0.000 1.131 125 R CA 0.871 57.019 56.100 0.079 0.000 1.059 125 R CB -1.690 28.699 30.300 0.149 0.000 1.614 125 R HN 0.906 nan 8.270 nan 0.000 0.546 126 S N 0.641 116.382 115.700 0.068 0.000 2.560 126 S HA 0.007 4.477 4.470 -0.000 0.000 0.284 126 S C 1.054 175.644 174.600 -0.015 0.000 1.327 126 S CA 0.254 58.498 58.200 0.074 0.000 1.055 126 S CB 0.589 63.816 63.200 0.045 0.000 0.868 126 S HN 0.326 nan 8.310 nan 0.000 0.506 127 D N 3.088 123.493 120.400 0.009 0.000 2.369 127 D HA 0.135 4.775 4.640 -0.000 0.000 0.211 127 D C 1.625 177.875 176.300 -0.083 0.000 1.077 127 D CA 0.423 54.349 54.000 -0.124 0.000 0.842 127 D CB -0.744 39.982 40.800 -0.123 0.000 0.947 127 D HN 0.605 nan 8.370 nan 0.000 0.509 128 G N 1.311 110.098 108.800 -0.021 0.000 2.446 128 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.217 128 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.217 128 G C 1.578 176.470 174.900 -0.014 0.000 1.168 128 G CA 0.740 45.825 45.100 -0.025 0.000 0.771 128 G HN 0.290 nan 8.290 nan 0.000 0.551 129 Q N -0.514 119.296 119.800 0.017 0.000 2.030 129 Q HA -0.114 4.226 4.340 -0.000 0.000 0.204 129 Q C 2.507 178.531 176.000 0.039 0.000 0.986 129 Q CA 1.358 57.238 55.803 0.128 0.000 0.843 129 Q CB -0.270 28.534 28.738 0.109 0.000 0.904 129 Q HN 0.461 nan 8.270 nan 0.000 0.420 130 I N 1.391 121.921 120.570 -0.066 0.000 2.252 130 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 130 I C 1.544 177.598 176.117 -0.105 0.000 1.102 130 I CA 1.332 62.559 61.300 -0.122 0.000 1.385 130 I CB -0.329 37.593 38.000 -0.130 0.000 1.064 130 I HN 0.134 nan 8.210 nan 0.000 0.414 131 N N 0.215 118.866 118.700 -0.083 0.000 2.120 131 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 131 N C 1.807 177.268 175.510 -0.082 0.000 1.024 131 N CA 1.366 54.395 53.050 -0.035 0.000 0.852 131 N CB -0.543 37.856 38.487 -0.147 0.000 1.003 131 N HN 0.327 nan 8.380 nan 0.000 0.424 132 L N 0.757 121.948 121.223 -0.054 0.000 2.072 132 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 132 L C 2.069 178.891 176.870 -0.080 0.000 1.079 132 L CA 1.071 55.884 54.840 -0.046 0.000 0.752 132 L CB -0.806 41.252 42.059 -0.002 0.000 0.906 132 L HN 0.080 nan 8.230 nan 0.000 0.436 133 L N -0.255 120.892 121.223 -0.126 0.000 2.017 133 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 133 L C 2.145 178.827 176.870 -0.314 0.000 1.073 133 L CA 2.125 56.736 54.840 -0.381 0.000 0.745 133 L CB -0.603 41.074 42.059 -0.636 0.000 0.894 133 L HN 0.424 nan 8.230 nan 0.000 0.432 134 N N -0.792 117.686 118.700 -0.370 0.000 2.120 134 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 134 N C 1.867 176.973 175.510 -0.673 0.000 1.024 134 N CA 1.072 53.794 53.050 -0.547 0.000 0.852 134 N CB -0.282 37.728 38.487 -0.795 0.000 1.003 134 N HN 0.502 nan 8.380 nan 0.000 0.424 135 A N 1.215 123.648 122.820 -0.645 0.000 1.902 135 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 135 A C 2.148 179.606 177.584 -0.211 0.000 1.181 135 A CA 1.102 52.887 52.037 -0.421 0.000 0.623 135 A CB -0.758 18.122 19.000 -0.200 0.000 0.818 135 A HN 0.180 nan 8.150 nan 0.000 0.443 136 L N -2.448 118.672 121.223 -0.171 0.000 2.046 136 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 136 L C 2.595 179.441 176.870 -0.038 0.000 1.077 136 L CA 1.838 56.617 54.840 -0.101 0.000 0.747 136 L CB -0.599 41.380 42.059 -0.133 0.000 0.896 136 L HN 0.594 nan 8.230 nan 0.000 0.432 137 Y N -0.151 120.054 120.300 -0.159 0.000 2.242 137 Y HA -0.221 4.329 4.550 -0.000 0.000 0.291 137 Y C 2.383 178.275 175.900 -0.013 0.000 1.137 137 Y CA 1.446 59.494 58.100 -0.087 0.000 1.181 137 Y CB 0.036 38.418 38.460 -0.129 0.000 0.989 137 Y HN -0.158 nan 8.280 nan 0.000 0.527 138 V N 0.046 119.949 119.914 -0.018 0.000 2.358 138 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 138 V C 2.607 178.715 176.094 0.023 0.000 1.047 138 V CA 1.624 63.943 62.300 0.032 0.000 1.035 138 V CB -1.377 30.415 31.823 -0.052 0.000 0.658 138 V HN 0.549 nan 8.190 nan 0.000 0.452 139 A N 0.016 122.822 122.820 -0.024 0.000 1.940 139 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 139 A C 2.337 179.899 177.584 -0.037 0.000 1.176 139 A CA 2.229 54.263 52.037 -0.005 0.000 0.631 139 A CB -0.631 18.363 19.000 -0.009 0.000 0.814 139 A HN 0.582 nan 8.150 nan 0.000 0.446 140 A N -0.915 121.853 122.820 -0.087 0.000 2.021 140 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 140 A C 1.778 179.257 177.584 -0.176 0.000 1.163 140 A CA 1.257 53.225 52.037 -0.115 0.000 0.676 140 A CB -0.194 18.743 19.000 -0.104 0.000 0.818 140 A HN 0.565 nan 8.150 nan 0.000 0.453 141 N N -2.181 116.362 118.700 -0.263 0.000 2.273 141 N HA 0.114 4.854 4.740 -0.000 0.000 0.192 141 N C -0.926 174.235 175.510 -0.581 0.000 1.132 141 N CA 0.391 53.193 53.050 -0.414 0.000 0.887 141 N CB 0.590 38.695 38.487 -0.636 0.000 1.048 141 N HN 0.478 nan 8.380 nan 0.000 0.490 142 Y N 1.383 121.614 120.300 -0.115 0.000 2.511 142 Y HA 0.302 4.852 4.550 -0.000 0.000 0.356 142 Y C -2.143 173.741 175.900 -0.027 0.000 1.002 142 Y CA -1.888 56.182 58.100 -0.051 0.000 1.127 142 Y CB 1.091 39.535 38.460 -0.026 0.000 1.137 142 Y HN -0.061 nan 8.280 nan 0.000 0.652 143 P HA 0.001 nan 4.420 nan 0.000 0.237 143 P C 0.035 177.375 177.300 0.067 0.000 1.701 143 P CA 0.544 63.671 63.100 0.045 0.000 0.955 143 P CB -0.448 31.253 31.700 0.002 0.000 1.937 144 I N 0.974 121.600 120.570 0.094 0.000 2.668 144 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 144 I C 1.148 177.331 176.117 0.111 0.000 1.168 144 I CA 0.347 61.701 61.300 0.090 0.000 1.424 144 I CB -0.279 37.781 38.000 0.099 0.000 1.377 144 I HN 0.066 nan 8.210 nan 0.000 0.560 145 N N 7.574 126.342 118.700 0.112 0.000 3.254 145 N HA 0.115 4.855 4.740 -0.000 0.000 0.308 145 N C -0.600 175.060 175.510 0.250 0.000 1.281 145 N CA -0.047 53.108 53.050 0.175 0.000 1.212 145 N CB 0.219 38.796 38.487 0.150 0.000 1.478 145 N HN 0.625 nan 8.380 nan 0.000 0.548 146 E N -0.302 119.994 120.200 0.159 0.000 2.449 146 E HA 0.297 4.647 4.350 -0.000 0.000 0.278 146 E C -1.000 175.627 176.600 0.045 0.000 0.992 146 E CA -0.870 55.579 56.400 0.082 0.000 0.807 146 E CB 2.046 31.786 29.700 0.067 0.000 1.350 146 E HN -0.113 nan 8.360 nan 0.000 0.462 147 V N 1.948 121.847 119.914 -0.025 0.000 2.432 147 V HA 0.280 4.400 4.120 -0.000 0.000 0.271 147 V C 0.270 176.347 176.094 -0.028 0.000 1.046 147 V CA 0.040 62.323 62.300 -0.028 0.000 0.945 147 V CB 0.587 32.352 31.823 -0.097 0.000 0.992 147 V HN 0.808 nan 8.190 nan 0.000 0.471 148 T N 3.224 117.788 114.554 0.017 0.000 2.910 148 T HA 0.809 5.159 4.350 -0.000 0.000 0.287 148 T C -0.802 173.917 174.700 0.032 0.000 1.050 148 T CA -0.850 61.269 62.100 0.032 0.000 1.011 148 T CB 2.065 70.978 68.868 0.074 0.000 1.195 148 T HN 0.457 nan 8.240 nan 0.000 0.540 149 L N 1.031 122.287 121.223 0.055 0.000 2.409 149 L HA 0.743 5.083 4.340 -0.000 0.000 0.272 149 L C -1.806 175.156 176.870 0.154 0.000 0.980 149 L CA -1.106 53.755 54.840 0.035 0.000 0.826 149 L CB 1.566 43.544 42.059 -0.134 0.000 1.268 149 L HN 0.810 nan 8.230 nan 0.000 0.407 150 F N 5.468 125.462 119.950 0.074 0.000 2.436 150 F HA 0.672 5.199 4.527 -0.000 0.000 0.340 150 F C -1.365 174.580 175.800 0.241 0.000 1.113 150 F CA -0.366 57.691 58.000 0.096 0.000 1.022 150 F CB 1.293 40.304 39.000 0.018 0.000 1.128 150 F HN 0.395 nan 8.300 nan 0.000 0.466 151 F N 5.569 125.238 119.950 -0.467 0.000 2.639 151 F HA 0.206 4.733 4.527 -0.000 0.000 0.320 151 F C 0.020 175.711 175.800 -0.181 0.000 1.128 151 F CA -0.974 56.985 58.000 -0.067 0.000 1.037 151 F CB 1.254 40.396 39.000 0.236 0.000 1.288 151 F HN 0.654 nan 8.300 nan 0.000 0.463 152 N N 4.580 123.222 118.700 -0.098 0.000 2.696 152 N HA -0.292 4.448 4.740 -0.000 0.000 0.256 152 N C -0.158 175.282 175.510 -0.117 0.000 1.031 152 N CA 1.217 54.265 53.050 -0.003 0.000 0.730 152 N CB -0.775 37.851 38.487 0.231 0.000 0.894 152 N HN 1.002 nan 8.380 nan 0.000 0.544 153 N N -1.535 117.051 118.700 -0.189 0.000 2.753 153 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 153 N C -0.803 174.492 175.510 -0.359 0.000 1.097 153 N CA 1.372 54.347 53.050 -0.124 0.000 0.786 153 N CB -0.433 38.033 38.487 -0.035 0.000 1.137 153 N HN 0.571 nan 8.380 nan 0.000 0.566 154 R N 0.007 120.015 120.500 -0.820 0.000 2.673 154 R HA 0.582 4.922 4.340 -0.000 0.000 0.281 154 R C -1.425 174.215 176.300 -1.100 0.000 0.991 154 R CA -0.912 54.706 56.100 -0.802 0.000 0.896 154 R CB 1.860 31.703 30.300 -0.762 0.000 1.201 154 R HN 0.001 nan 8.270 nan 0.000 0.457 155 L N 3.020 123.842 121.223 -0.669 0.000 2.305 155 L HA 0.468 4.808 4.340 -0.000 0.000 0.284 155 L C -1.571 175.056 176.870 -0.405 0.000 1.013 155 L CA -0.308 54.331 54.840 -0.334 0.000 0.819 155 L CB 0.746 42.819 42.059 0.024 0.000 1.227 155 L HN 0.461 nan 8.230 nan 0.000 0.417 156 Y N 3.117 123.387 120.300 -0.049 0.000 2.487 156 Y HA 0.536 5.086 4.550 -0.000 0.000 0.337 156 Y C 0.213 176.085 175.900 -0.045 0.000 1.076 156 Y CA -0.776 57.296 58.100 -0.048 0.000 1.115 156 Y CB 1.081 39.502 38.460 -0.065 0.000 1.235 156 Y HN 0.511 nan 8.280 nan 0.000 0.468 157 R N 0.788 121.364 120.500 0.128 0.000 2.401 157 R HA 0.179 4.519 4.340 -0.000 0.000 0.299 157 R C 1.199 177.492 176.300 -0.012 0.000 1.064 157 R CA 0.591 56.710 56.100 0.032 0.000 1.000 157 R CB 0.347 30.651 30.300 0.007 0.000 0.973 157 R HN 1.038 nan 8.270 nan 0.000 0.438 158 G N 3.767 112.531 108.800 -0.060 0.000 2.529 158 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.219 158 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.219 158 G C 0.860 175.661 174.900 -0.164 0.000 1.177 158 G CA 1.085 46.112 45.100 -0.122 0.000 0.773 158 G HN 0.858 nan 8.290 nan 0.000 0.573 159 N N -0.347 118.235 118.700 -0.196 0.000 2.485 159 N HA 0.075 4.814 4.740 -0.000 0.000 0.199 159 N C 1.424 176.863 175.510 -0.118 0.000 1.236 159 N CA 0.122 53.055 53.050 -0.195 0.000 0.852 159 N CB 0.198 38.490 38.487 -0.326 0.000 1.018 159 N HN 0.186 nan 8.380 nan 0.000 0.457 160 R N -0.573 119.866 120.500 -0.102 0.000 2.509 160 R HA 0.141 4.481 4.340 -0.000 0.000 0.297 160 R C 0.158 176.393 176.300 -0.107 0.000 0.951 160 R CA 0.305 56.360 56.100 -0.075 0.000 1.103 160 R CB 0.170 30.448 30.300 -0.037 0.000 1.283 160 R HN 0.470 nan 8.270 nan 0.000 0.534 161 T N -1.252 113.217 114.554 -0.141 0.000 2.902 161 T HA 0.793 5.143 4.350 -0.000 0.000 0.280 161 T C -0.040 174.566 174.700 -0.156 0.000 0.992 161 T CA -0.596 61.393 62.100 -0.185 0.000 1.015 161 T CB 2.318 71.054 68.868 -0.220 0.000 1.044 161 T HN 0.107 nan 8.240 nan 0.000 0.520 162 A N 1.075 123.828 122.820 -0.111 0.000 2.589 162 A HA 0.615 4.935 4.320 -0.000 0.000 0.296 162 A C -0.646 176.880 177.584 -0.096 0.000 1.062 162 A CA -1.048 50.922 52.037 -0.112 0.000 0.686 162 A CB 1.308 20.207 19.000 -0.169 0.000 1.282 162 A HN 0.980 nan 8.150 nan 0.000 0.404 163 K N 1.654 121.942 120.400 -0.188 0.000 2.315 163 K HA 0.491 4.811 4.320 -0.000 0.000 0.291 163 K C 0.814 177.140 176.600 -0.458 0.000 1.074 163 K CA 0.534 56.448 56.287 -0.623 0.000 0.936 163 K CB 0.579 32.717 32.500 -0.604 0.000 1.049 163 K HN 0.815 nan 8.250 nan 0.000 0.471 164 A N 4.735 127.232 122.820 -0.539 0.000 2.140 164 A HA 0.077 4.397 4.320 -0.000 0.000 0.209 164 A C -0.091 177.029 177.584 -0.773 0.000 1.181 164 A CA 0.271 51.939 52.037 -0.615 0.000 0.824 164 A CB 0.184 18.759 19.000 -0.709 0.000 0.879 164 A HN 0.727 nan 8.150 nan 0.000 0.480 165 H N -0.801 118.123 119.070 -0.244 0.000 2.887 165 H HA 0.510 5.066 4.556 -0.000 0.000 0.300 165 H C 0.946 176.145 175.328 -0.215 0.000 1.038 165 H CA -0.003 55.936 56.048 -0.182 0.000 1.352 165 H CB 1.280 30.961 29.762 -0.136 0.000 1.473 165 H HN 0.239 nan 8.280 nan 0.000 0.503 166 A N 2.228 124.989 122.820 -0.097 0.000 1.972 166 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 166 A C 1.417 178.945 177.584 -0.093 0.000 1.169 166 A CA 1.428 53.397 52.037 -0.113 0.000 0.635 166 A CB 0.112 19.062 19.000 -0.082 0.000 0.810 166 A HN 0.589 nan 8.150 nan 0.000 0.446 167 D N -1.068 119.287 120.400 -0.075 0.000 2.398 167 D HA 0.157 4.797 4.640 -0.000 0.000 0.210 167 D C 0.881 177.076 176.300 -0.175 0.000 1.094 167 D CA 0.503 54.436 54.000 -0.111 0.000 0.839 167 D CB 0.418 41.163 40.800 -0.090 0.000 0.963 167 D HN 0.385 nan 8.370 nan 0.000 0.506 168 G N -0.221 108.507 108.800 -0.120 0.000 2.477 168 G HA2 0.280 4.240 3.960 -0.000 0.000 0.304 168 G HA3 0.280 4.240 3.960 -0.000 0.000 0.304 168 G C 0.135 174.992 174.900 -0.072 0.000 1.175 168 G CA -0.495 44.522 45.100 -0.139 0.000 0.907 168 G HN -0.123 nan 8.290 nan 0.000 0.509 169 F N -0.125 119.894 119.950 0.115 0.000 2.407 169 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 169 F C 1.723 177.714 175.800 0.318 0.000 1.097 169 F CA 0.615 58.740 58.000 0.209 0.000 1.422 169 F CB 0.208 39.278 39.000 0.117 0.000 1.067 169 F HN 0.397 nan 8.300 nan 0.000 0.539 170 D N -0.262 120.345 120.400 0.346 0.000 3.057 170 D HA 0.231 4.871 4.640 -0.000 0.000 0.246 170 D C 1.416 177.856 176.300 0.233 0.000 1.238 170 D CA 0.180 54.367 54.000 0.311 0.000 0.949 170 D CB -0.150 40.752 40.800 0.170 0.000 1.086 170 D HN 0.147 nan 8.370 nan 0.000 0.487 171 A N 0.229 123.123 122.820 0.123 0.000 1.940 171 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 171 A C 0.498 177.707 177.584 -0.626 0.000 1.176 171 A CA 0.622 52.465 52.037 -0.322 0.000 0.631 171 A CB -0.423 18.167 19.000 -0.682 0.000 0.814 171 A HN 0.341 nan 8.150 nan 0.000 0.446 172 F N -1.643 118.164 119.950 -0.238 0.000 2.432 172 F HA 0.667 5.194 4.527 -0.000 0.000 0.329 172 F C 0.456 176.024 175.800 -0.386 0.000 1.076 172 F CA -0.167 57.626 58.000 -0.345 0.000 1.018 172 F CB 1.693 40.434 39.000 -0.431 0.000 1.201 172 F HN 0.179 nan 8.300 nan 0.000 0.489 173 A N 0.731 123.359 122.820 -0.319 0.000 2.566 173 A HA 0.680 5.000 4.320 -0.000 0.000 0.292 173 A C -1.058 176.253 177.584 -0.454 0.000 1.112 173 A CA -0.649 51.157 52.037 -0.384 0.000 0.707 173 A CB 1.644 20.537 19.000 -0.178 0.000 1.302 173 A HN 0.561 nan 8.150 nan 0.000 0.409 174 S N 1.560 117.066 115.700 -0.323 0.000 2.130 174 S HA 0.440 4.910 4.470 -0.000 0.000 0.165 174 S C -1.547 173.020 174.600 -0.054 0.000 1.677 174 S CA -1.176 56.928 58.200 -0.159 0.000 1.227 174 S CB 0.519 63.722 63.200 0.006 0.000 1.115 174 S HN 0.510 nan 8.310 nan 0.000 0.452 175 P HA -0.104 nan 4.420 nan 0.000 0.217 175 P C 0.385 177.679 177.300 -0.011 0.000 1.148 175 P CA 1.297 64.375 63.100 -0.035 0.000 0.828 175 P CB 0.105 31.774 31.700 -0.052 0.000 0.783 176 N N -1.018 117.675 118.700 -0.011 0.000 2.187 176 N HA 0.200 4.940 4.740 -0.000 0.000 0.212 176 N C 0.024 175.541 175.510 0.012 0.000 1.152 176 N CA -0.059 52.992 53.050 0.001 0.000 0.872 176 N CB 0.856 39.341 38.487 -0.003 0.000 1.025 176 N HN 0.185 nan 8.380 nan 0.000 0.514 177 L N 0.580 121.816 121.223 0.022 0.000 2.482 177 L HA 0.523 4.863 4.340 -0.000 0.000 0.263 177 L C -2.769 174.139 176.870 0.065 0.000 0.957 177 L CA -1.500 53.362 54.840 0.036 0.000 0.836 177 L CB 2.487 44.565 42.059 0.032 0.000 1.324 177 L HN -0.209 nan 8.230 nan 0.000 0.406 178 P HA 0.334 nan 4.420 nan 0.000 0.272 178 P C -2.612 174.738 177.300 0.084 0.000 1.240 178 P CA -0.901 62.240 63.100 0.068 0.000 0.791 178 P CB -0.062 31.662 31.700 0.039 0.000 0.978 179 P HA 0.112 nan 4.420 nan 0.000 0.271 179 P C 0.453 177.727 177.300 -0.044 0.000 1.244 179 P CA 0.131 63.211 63.100 -0.033 0.000 0.793 179 P CB 0.379 31.956 31.700 -0.205 0.000 0.984 180 L N -0.583 120.595 121.223 -0.075 0.000 2.298 180 L HA 0.185 4.524 4.340 -0.000 0.000 0.209 180 L C 0.510 177.349 176.870 -0.053 0.000 1.084 180 L CA 0.745 55.566 54.840 -0.032 0.000 0.816 180 L CB -0.092 41.965 42.059 -0.003 0.000 0.967 180 L HN 0.275 nan 8.230 nan 0.000 0.460 181 L N -0.838 120.320 121.223 -0.108 0.000 2.466 181 L HA 0.428 4.768 4.340 -0.000 0.000 0.258 181 L C -1.247 175.533 176.870 -0.150 0.000 0.973 181 L CA -0.296 54.475 54.840 -0.114 0.000 0.826 181 L CB 2.431 44.425 42.059 -0.108 0.000 1.372 181 L HN -0.064 nan 8.230 nan 0.000 0.409 182 E N 1.668 121.797 120.200 -0.118 0.000 2.272 182 E HA 0.764 5.114 4.350 -0.000 0.000 0.269 182 E C -1.324 175.236 176.600 -0.067 0.000 0.877 182 E CA -0.997 55.338 56.400 -0.108 0.000 0.755 182 E CB 2.277 31.926 29.700 -0.085 0.000 1.192 182 E HN 0.611 nan 8.360 nan 0.000 0.422 183 A N 1.904 124.703 122.820 -0.035 0.000 2.304 183 A HA 0.848 5.168 4.320 -0.000 0.000 0.323 183 A C 0.024 177.590 177.584 -0.030 0.000 1.195 183 A CA 0.071 52.100 52.037 -0.014 0.000 0.826 183 A CB 1.362 20.397 19.000 0.059 0.000 1.184 183 A HN 0.702 nan 8.150 nan 0.000 0.496 184 G N 0.051 108.825 108.800 -0.043 0.000 3.100 184 G HA2 0.414 4.374 3.960 -0.000 0.000 0.174 184 G HA3 0.414 4.374 3.960 -0.000 0.000 0.174 184 G C 0.682 175.513 174.900 -0.115 0.000 1.136 184 G CA -0.172 44.889 45.100 -0.064 0.000 0.881 184 G HN 0.480 nan 8.290 nan 0.000 0.616 185 I N 0.832 121.298 120.570 -0.174 0.000 2.264 185 I HA -0.017 4.153 4.170 -0.000 0.000 0.248 185 I C 0.586 176.445 176.117 -0.430 0.000 1.111 185 I CA 1.016 62.116 61.300 -0.332 0.000 1.382 185 I CB -0.204 37.531 38.000 -0.442 0.000 1.060 185 I HN 0.184 nan 8.210 nan 0.000 0.418 186 H N -0.148 118.904 119.070 -0.031 0.000 2.670 186 H HA 0.484 5.040 4.556 -0.001 0.000 0.361 186 H C -0.448 174.862 175.328 -0.030 0.000 1.169 186 H CA -0.875 55.163 56.048 -0.016 0.000 1.198 186 H CB 2.035 31.797 29.762 -0.001 0.000 1.700 186 H HN -0.090 nan 8.280 nan 0.000 0.542 187 I N 2.172 122.808 120.570 0.109 0.000 2.301 187 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 187 I C 0.665 176.748 176.117 -0.057 0.000 1.046 187 I CA -0.101 61.168 61.300 -0.053 0.000 1.282 187 I CB 0.481 38.346 38.000 -0.225 0.000 1.409 187 I HN 0.161 nan 8.210 nan 0.000 0.484 188 R N 6.726 127.193 120.500 -0.055 0.000 2.474 188 R HA 0.543 4.882 4.340 -0.000 0.000 0.295 188 R C -0.696 175.570 176.300 -0.057 0.000 0.980 188 R CA -0.723 55.360 56.100 -0.028 0.000 0.934 188 R CB 1.137 31.435 30.300 -0.003 0.000 1.101 188 R HN 0.566 nan 8.270 nan 0.000 0.469 189 R N 3.366 123.857 120.500 -0.015 0.000 2.407 189 R HA 0.322 4.662 4.340 -0.000 0.000 0.303 189 R C -0.776 175.525 176.300 0.002 0.000 0.981 189 R CA -0.808 55.289 56.100 -0.004 0.000 0.905 189 R CB 1.059 31.390 30.300 0.052 0.000 1.099 189 R HN 0.263 nan 8.270 nan 0.000 0.459 190 L N 1.830 123.050 121.223 -0.005 0.000 2.399 190 L HA 0.216 4.556 4.340 -0.000 0.000 0.265 190 L C 0.600 177.476 176.870 0.012 0.000 1.089 190 L CA -0.372 54.469 54.840 0.001 0.000 0.802 190 L CB 0.795 42.851 42.059 -0.005 0.000 1.180 190 L HN 0.497 nan 8.230 nan 0.000 0.454 191 N N 0.278 118.985 118.700 0.013 0.000 3.050 191 N HA 0.083 4.823 4.740 -0.000 0.000 0.289 191 N C -1.060 174.461 175.510 0.018 0.000 1.209 191 N CA 0.080 53.139 53.050 0.016 0.000 1.154 191 N CB -0.104 38.392 38.487 0.014 0.000 1.444 191 N HN 0.590 nan 8.380 nan 0.000 0.529 192 T N 2.572 117.139 114.554 0.021 0.000 2.799 192 T HA 0.356 4.706 4.350 -0.000 0.000 0.286 192 T C -2.237 172.481 174.700 0.029 0.000 0.973 192 T CA -1.120 60.995 62.100 0.025 0.000 1.035 192 T CB 1.168 70.052 68.868 0.027 0.000 0.932 192 T HN 0.269 nan 8.240 nan 0.000 0.469 193 P HA 0.157 nan 4.420 nan 0.000 0.264 193 P C -2.138 175.190 177.300 0.046 0.000 1.183 193 P CA -0.906 62.214 63.100 0.033 0.000 0.763 193 P CB -0.148 31.570 31.700 0.028 0.000 0.807 194 P HA 0.207 nan 4.420 nan 0.000 0.274 194 P C -0.860 176.509 177.300 0.116 0.000 1.231 194 P CA -0.289 62.871 63.100 0.101 0.000 0.790 194 P CB 0.839 32.591 31.700 0.087 0.000 0.951 195 A N 3.185 126.105 122.820 0.167 0.000 2.252 195 A HA 0.613 4.933 4.320 -0.000 0.000 0.305 195 A C -2.302 175.295 177.584 0.023 0.000 1.097 195 A CA -1.775 50.280 52.037 0.029 0.000 0.849 195 A CB -0.929 18.014 19.000 -0.096 0.000 1.142 195 A HN 0.393 nan 8.150 nan 0.000 0.499 196 P HA 0.366 nan 4.420 nan 0.000 0.271 196 P C -1.099 176.075 177.300 -0.211 0.000 1.216 196 P CA 0.658 63.733 63.100 -0.041 0.000 0.771 196 P CB 0.349 32.026 31.700 -0.037 0.000 0.864 197 H N 0.170 119.249 119.070 0.014 0.000 2.600 197 H HA 0.599 5.155 4.556 -0.000 0.000 0.357 197 H C 0.819 176.162 175.328 0.026 0.000 1.106 197 H CA -0.455 55.603 56.048 0.018 0.000 1.193 197 H CB 1.465 31.239 29.762 0.020 0.000 1.594 197 H HN 0.471 nan 8.280 nan 0.000 0.526 198 G N 0.817 109.691 108.800 0.124 0.000 2.543 198 G HA2 0.513 4.473 3.960 -0.000 0.000 0.267 198 G HA3 0.513 4.473 3.960 -0.000 0.000 0.267 198 G C -0.803 174.155 174.900 0.097 0.000 1.406 198 G CA -0.596 44.558 45.100 0.091 0.000 1.048 198 G HN 0.669 nan 8.290 nan 0.000 0.548 199 E N -1.543 118.700 120.200 0.072 0.000 2.372 199 E HA 0.576 4.926 4.350 -0.000 0.000 0.279 199 E C -0.097 176.536 176.600 0.055 0.000 0.946 199 E CA -0.204 56.236 56.400 0.066 0.000 0.769 199 E CB 1.260 30.994 29.700 0.056 0.000 1.230 199 E HN 1.964 nan 8.360 nan 0.000 0.442 200 G N 1.452 110.288 108.800 0.061 0.000 2.409 200 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.421 200 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.421 200 G C -0.973 173.967 174.900 0.066 0.000 1.259 200 G CA -0.654 44.478 45.100 0.055 0.000 1.011 200 G HN 0.502 nan 8.290 nan 0.000 0.497 201 E N -0.371 119.860 120.200 0.052 0.000 2.398 201 E HA 0.355 4.705 4.350 -0.000 0.000 0.263 201 E C 0.639 177.216 176.600 -0.038 0.000 1.046 201 E CA -0.579 55.852 56.400 0.053 0.000 0.908 201 E CB 1.275 31.000 29.700 0.041 0.000 0.963 201 E HN 0.744 nan 8.360 nan 0.000 0.431 202 L N 4.038 125.168 121.223 -0.156 0.000 2.525 202 L HA 0.063 4.403 4.340 -0.000 0.000 0.278 202 L C -0.338 176.387 176.870 -0.242 0.000 1.218 202 L CA 0.879 55.505 54.840 -0.356 0.000 0.878 202 L CB 0.093 41.599 42.059 -0.922 0.000 1.127 202 L HN 0.379 nan 8.230 nan 0.000 0.492 203 I N 5.566 126.002 120.570 -0.223 0.000 2.466 203 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 203 I C -0.879 175.073 176.117 -0.276 0.000 1.026 203 I CA -0.859 60.303 61.300 -0.229 0.000 1.078 203 I CB 1.930 39.786 38.000 -0.241 0.000 1.249 203 I HN 0.221 nan 8.210 nan 0.000 0.429 204 V N 5.781 125.565 119.914 -0.217 0.000 2.333 204 V HA 0.258 4.377 4.120 -0.000 0.000 0.274 204 V C 0.098 176.130 176.094 -0.104 0.000 1.028 204 V CA -0.642 61.575 62.300 -0.138 0.000 0.851 204 V CB 0.573 32.356 31.823 -0.067 0.000 1.000 204 V HN 0.536 nan 8.190 nan 0.000 0.456 205 H N 6.650 125.782 119.070 0.104 0.000 2.646 205 H HA 0.264 4.820 4.556 -0.000 0.000 0.325 205 H C -2.164 173.263 175.328 0.164 0.000 1.075 205 H CA -1.709 54.440 56.048 0.169 0.000 1.421 205 H CB 1.585 31.569 29.762 0.370 0.000 1.461 205 H HN 0.426 nan 8.280 nan 0.000 0.525 206 P HA 0.207 nan 4.420 nan 0.000 0.275 206 P C -0.196 177.231 177.300 0.211 0.000 1.228 206 P CA -0.078 63.126 63.100 0.174 0.000 0.786 206 P CB 1.339 33.103 31.700 0.105 0.000 0.927 207 I N 2.305 123.007 120.570 0.219 0.000 2.447 207 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 207 I C 0.660 176.900 176.117 0.205 0.000 1.023 207 I CA -0.397 61.066 61.300 0.272 0.000 1.083 207 I CB 2.298 40.539 38.000 0.401 0.000 1.245 207 I HN 0.393 nan 8.210 nan 0.000 0.434 208 T N 3.234 117.901 114.554 0.189 0.000 2.940 208 T HA 0.612 4.962 4.350 -0.000 0.000 0.288 208 T C -2.827 171.988 174.700 0.192 0.000 1.045 208 T CA -2.504 59.673 62.100 0.128 0.000 1.018 208 T CB 1.866 70.779 68.868 0.075 0.000 1.151 208 T HN 0.101 nan 8.240 nan 0.000 0.529 209 P HA 0.257 nan 4.420 nan 0.000 0.268 209 P C -0.798 176.575 177.300 0.122 0.000 1.204 209 P CA -0.081 63.101 63.100 0.137 0.000 0.768 209 P CB 0.302 32.026 31.700 0.042 0.000 0.842 210 Q N 3.162 123.021 119.800 0.099 0.000 2.289 210 Q HA 0.318 4.658 4.340 -0.000 0.000 0.270 210 Q C -2.554 173.398 176.000 -0.080 0.000 1.038 210 Q CA -1.974 53.780 55.803 -0.082 0.000 0.812 210 Q CB 2.204 30.771 28.738 -0.284 0.000 1.300 210 Q HN 0.342 nan 8.270 nan 0.000 0.427 211 P HA 0.298 nan 4.420 nan 0.000 0.273 211 P C -0.586 176.697 177.300 -0.029 0.000 1.319 211 P CA 0.157 63.252 63.100 -0.007 0.000 0.885 211 P CB 0.229 31.934 31.700 0.009 0.000 1.015 212 I N 2.492 123.051 120.570 -0.018 0.000 2.465 212 I HA 0.459 4.628 4.170 -0.000 0.000 0.291 212 I C 0.763 176.883 176.117 0.005 0.000 1.014 212 I CA -0.801 60.477 61.300 -0.037 0.000 1.093 212 I CB 2.484 40.442 38.000 -0.069 0.000 1.267 212 I HN 0.253 nan 8.210 nan 0.000 0.431 213 G N 4.877 113.626 108.800 -0.086 0.000 2.371 213 G HA2 0.584 4.544 3.960 -0.000 0.000 0.326 213 G HA3 0.584 4.544 3.960 -0.000 0.000 0.326 213 G C -0.896 173.821 174.900 -0.304 0.000 1.127 213 G CA -0.363 44.606 45.100 -0.218 0.000 0.885 213 G HN 0.333 nan 8.290 nan 0.000 0.477 214 V N 2.783 122.589 119.914 -0.180 0.000 2.313 214 V HA 0.265 4.385 4.120 -0.000 0.000 0.278 214 V C -0.101 175.935 176.094 -0.096 0.000 1.017 214 V CA -0.614 61.627 62.300 -0.098 0.000 0.823 214 V CB 1.202 33.045 31.823 0.033 0.000 1.010 214 V HN 0.505 nan 8.190 nan 0.000 0.443 215 V N 4.111 123.929 119.914 -0.161 0.000 2.394 215 V HA 0.387 4.507 4.120 -0.000 0.000 0.282 215 V C 0.534 176.656 176.094 0.047 0.000 1.031 215 V CA -0.184 62.092 62.300 -0.040 0.000 0.881 215 V CB 1.836 33.596 31.823 -0.105 0.000 0.982 215 V HN 0.850 nan 8.190 nan 0.000 0.451 216 T N 6.435 121.078 114.554 0.148 0.000 2.767 216 T HA 0.490 4.839 4.350 -0.000 0.000 0.288 216 T C -0.043 174.784 174.700 0.211 0.000 0.963 216 T CA -0.279 61.917 62.100 0.160 0.000 1.019 216 T CB 0.601 69.578 68.868 0.182 0.000 0.923 216 T HN 0.280 nan 8.240 nan 0.000 0.468 217 I N 5.394 125.962 120.570 -0.002 0.000 2.371 217 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 217 I C -0.224 175.831 176.117 -0.104 0.000 1.028 217 I CA -0.588 60.564 61.300 -0.247 0.000 1.345 217 I CB -0.130 37.518 38.000 -0.587 0.000 1.407 217 I HN 0.703 nan 8.210 nan 0.000 0.501 218 Y N 4.562 124.829 120.300 -0.055 0.000 2.609 218 Y HA 0.640 5.190 4.550 -0.000 0.000 0.336 218 Y C -3.063 172.926 175.900 0.148 0.000 1.129 218 Y CA -3.281 54.910 58.100 0.153 0.000 1.040 218 Y CB 0.260 38.778 38.460 0.097 0.000 1.310 218 Y HN 0.296 nan 8.280 nan 0.000 0.460 219 P HA 0.272 nan 4.420 nan 0.000 0.263 219 P C 0.765 178.105 177.300 0.067 0.000 1.195 219 P CA 2.166 65.332 63.100 0.110 0.000 0.762 219 P CB 0.681 32.442 31.700 0.100 0.000 0.799 220 G N 3.334 112.101 108.800 -0.055 0.000 2.213 220 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.226 220 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.226 220 G C 0.291 175.103 174.900 -0.146 0.000 0.992 220 G CA -0.308 44.767 45.100 -0.041 0.000 0.632 220 G HN 0.624 nan 8.290 nan 0.000 0.511 221 I N 3.018 123.319 120.570 -0.447 0.000 2.752 221 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 221 I C 1.096 177.074 176.117 -0.231 0.000 1.197 221 I CA 0.626 61.610 61.300 -0.527 0.000 1.432 221 I CB 0.586 38.059 38.000 -0.878 0.000 1.359 221 I HN 0.485 nan 8.210 nan 0.000 0.571 222 S N 5.823 121.488 115.700 -0.060 0.000 2.713 222 S HA 0.555 5.025 4.470 -0.000 0.000 0.283 222 S C 0.914 175.605 174.600 0.152 0.000 1.161 222 S CA -0.284 57.934 58.200 0.029 0.000 0.999 222 S CB 1.760 64.984 63.200 0.041 0.000 1.039 222 S HN 0.780 nan 8.310 nan 0.000 0.548 223 A N 0.409 123.341 122.820 0.187 0.000 2.121 223 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 223 A C 1.464 179.125 177.584 0.127 0.000 1.154 223 A CA 1.285 53.456 52.037 0.223 0.000 0.679 223 A CB -0.981 18.115 19.000 0.160 0.000 0.795 223 A HN 0.833 nan 8.150 nan 0.000 0.458 224 D N -0.066 120.392 120.400 0.097 0.000 2.178 224 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 224 D C 2.005 178.347 176.300 0.070 0.000 0.980 224 D CA 1.286 55.322 54.000 0.061 0.000 0.842 224 D CB -0.360 40.465 40.800 0.042 0.000 0.948 224 D HN 0.254 nan 8.370 nan 0.000 0.472 225 V N 0.561 120.550 119.914 0.124 0.000 2.233 225 V HA -0.245 3.874 4.120 -0.000 0.000 0.247 225 V C 2.651 178.918 176.094 0.288 0.000 1.050 225 V CA 1.316 63.727 62.300 0.183 0.000 1.010 225 V CB -0.711 31.281 31.823 0.281 0.000 0.637 225 V HN 0.079 nan 8.190 nan 0.000 0.444 226 V N -0.098 119.964 119.914 0.246 0.000 2.343 226 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 226 V C 2.555 178.732 176.094 0.138 0.000 1.051 226 V CA 2.406 64.816 62.300 0.182 0.000 1.036 226 V CB -0.864 30.923 31.823 -0.060 0.000 0.654 226 V HN 0.476 nan 8.190 nan 0.000 0.451 227 R N 0.162 120.707 120.500 0.074 0.000 2.096 227 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 227 R C 2.281 178.595 176.300 0.022 0.000 1.127 227 R CA 1.608 57.730 56.100 0.036 0.000 0.968 227 R CB -0.248 30.066 30.300 0.022 0.000 0.861 227 R HN 0.519 nan 8.270 nan 0.000 0.440 228 N N -0.165 118.528 118.700 -0.011 0.000 2.188 228 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 228 N C 1.555 176.979 175.510 -0.142 0.000 1.018 228 N CA 1.265 54.245 53.050 -0.115 0.000 0.858 228 N CB -0.188 38.164 38.487 -0.225 0.000 0.989 228 N HN 0.180 nan 8.380 nan 0.000 0.426 229 F N 1.278 121.227 119.950 -0.002 0.000 2.186 229 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 229 F C 1.981 177.770 175.800 -0.018 0.000 1.090 229 F CA 0.478 58.473 58.000 -0.008 0.000 1.307 229 F CB -0.219 38.775 39.000 -0.010 0.000 1.019 229 F HN -0.044 nan 8.300 nan 0.000 0.489 230 L N 0.055 121.368 121.223 0.150 0.000 2.700 230 L HA -0.110 4.230 4.340 -0.000 0.000 0.240 230 L C 2.611 179.503 176.870 0.036 0.000 1.162 230 L CA 0.456 55.339 54.840 0.070 0.000 0.874 230 L CB -1.223 40.858 42.059 0.036 0.000 1.001 230 L HN 0.164 nan 8.230 nan 0.000 0.447 231 R N 0.357 120.872 120.500 0.027 0.000 2.062 231 R HA 0.027 4.367 4.340 -0.000 0.000 0.231 231 R C 1.961 178.265 176.300 0.006 0.000 1.136 231 R CA 2.323 58.424 56.100 0.000 0.000 0.948 231 R CB -0.826 29.457 30.300 -0.028 0.000 0.845 231 R HN 0.487 nan 8.270 nan 0.000 0.430 232 Q N -2.223 117.588 119.800 0.018 0.000 2.200 232 Q HA 0.132 4.472 4.340 -0.000 0.000 0.162 232 Q C -1.491 174.527 176.000 0.030 0.000 0.680 232 Q CA 0.281 56.093 55.803 0.016 0.000 0.892 232 Q CB -0.553 28.188 28.738 0.004 0.000 1.178 232 Q HN 0.577 nan 8.270 nan 0.000 0.347 233 P HA 0.394 nan 4.420 nan 0.000 0.246 233 P C -0.855 176.499 177.300 0.091 0.000 1.675 233 P CA 0.614 63.752 63.100 0.063 0.000 0.908 233 P CB -0.308 31.437 31.700 0.074 0.000 1.890 234 V N 1.230 121.179 119.914 0.058 0.000 2.610 234 V HA 0.209 4.329 4.120 -0.000 0.000 0.298 234 V C 0.747 176.838 176.094 -0.004 0.000 1.067 234 V CA -0.357 61.967 62.300 0.039 0.000 0.894 234 V CB 2.255 34.123 31.823 0.076 0.000 1.015 234 V HN 0.012 nan 8.190 nan 0.000 0.432 235 K N 2.277 122.657 120.400 -0.033 0.000 2.425 235 K HA 0.681 5.001 4.320 -0.000 0.000 0.201 235 K C 0.323 176.883 176.600 -0.067 0.000 1.128 235 K CA 0.625 56.882 56.287 -0.050 0.000 1.000 235 K CB 1.726 34.187 32.500 -0.064 0.000 0.961 235 K HN 0.760 nan 8.250 nan 0.000 0.555 236 A N 1.022 123.796 122.820 -0.076 0.000 2.606 236 A HA 0.677 4.997 4.320 -0.000 0.000 0.293 236 A C -2.009 175.509 177.584 -0.110 0.000 1.082 236 A CA -0.624 51.358 52.037 -0.091 0.000 0.685 236 A CB 1.460 20.400 19.000 -0.101 0.000 1.284 236 A HN 0.108 nan 8.150 nan 0.000 0.408 237 L N 1.621 122.767 121.223 -0.127 0.000 2.438 237 L HA 0.653 4.993 4.340 -0.000 0.000 0.270 237 L C -1.590 175.190 176.870 -0.150 0.000 0.972 237 L CA -0.603 54.123 54.840 -0.189 0.000 0.831 237 L CB 1.559 43.488 42.059 -0.216 0.000 1.273 237 L HN 0.705 nan 8.230 nan 0.000 0.405 238 I N 5.523 126.002 120.570 -0.152 0.000 2.339 238 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 238 I C -0.647 175.410 176.117 -0.100 0.000 0.994 238 I CA -0.518 60.727 61.300 -0.092 0.000 1.191 238 I CB 1.564 39.538 38.000 -0.043 0.000 1.343 238 I HN 0.406 nan 8.210 nan 0.000 0.458 239 L N 7.090 128.270 121.223 -0.072 0.000 2.272 239 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 239 L C 0.177 177.025 176.870 -0.036 0.000 1.032 239 L CA -0.623 54.184 54.840 -0.054 0.000 0.810 239 L CB 0.870 42.906 42.059 -0.039 0.000 1.205 239 L HN 0.500 nan 8.230 nan 0.000 0.422 240 R N 2.398 122.881 120.500 -0.029 0.000 2.593 240 R HA 0.291 4.630 4.340 -0.000 0.000 0.282 240 R C -0.291 175.968 176.300 -0.069 0.000 1.300 240 R CA -0.241 55.846 56.100 -0.021 0.000 1.221 240 R CB 0.665 30.970 30.300 0.009 0.000 1.157 240 R HN 0.589 nan 8.270 nan 0.000 0.555 241 S N 1.344 116.995 115.700 -0.081 0.000 2.681 241 S HA 0.277 4.747 4.470 -0.000 0.000 0.270 241 S C -0.039 174.507 174.600 -0.089 0.000 1.209 241 S CA -0.600 57.498 58.200 -0.171 0.000 0.988 241 S CB 0.498 63.644 63.200 -0.090 0.000 1.006 241 S HN 0.339 nan 8.310 nan 0.000 0.558 242 Y N 1.008 121.322 120.300 0.023 0.000 2.336 242 Y HA 0.404 4.954 4.550 -0.000 0.000 0.331 242 Y C 1.746 177.655 175.900 0.013 0.000 1.211 242 Y CA 0.231 58.341 58.100 0.016 0.000 1.346 242 Y CB -0.131 38.333 38.460 0.007 0.000 1.271 242 Y HN 0.989 nan 8.280 nan 0.000 0.538 243 G N 0.968 109.880 108.800 0.186 0.000 2.684 243 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.342 243 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.342 243 G C 0.756 175.700 174.900 0.074 0.000 1.316 243 G CA 1.084 46.244 45.100 0.100 0.000 0.994 243 G HN 1.220 nan 8.290 nan 0.000 0.541 244 V N -1.122 118.828 119.914 0.060 0.000 3.513 244 V HA 0.542 4.662 4.120 -0.000 0.000 0.311 244 V C 1.512 177.634 176.094 0.045 0.000 1.218 244 V CA 0.869 63.196 62.300 0.045 0.000 1.266 244 V CB -0.623 31.221 31.823 0.035 0.000 1.074 244 V HN 2.743 nan 8.190 nan 0.000 0.421 245 G N 0.355 109.189 108.800 0.056 0.000 2.226 245 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.176 245 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.176 245 G C -0.396 174.537 174.900 0.055 0.000 1.042 245 G CA -0.163 44.963 45.100 0.043 0.000 0.732 245 G HN 0.583 nan 8.290 nan 0.000 0.494 246 N N 0.223 118.978 118.700 0.091 0.000 2.456 246 N HA 0.837 5.577 4.740 -0.000 0.000 0.296 246 N C 0.170 175.739 175.510 0.099 0.000 1.102 246 N CA 0.486 53.605 53.050 0.114 0.000 0.924 246 N CB 2.117 40.694 38.487 0.150 0.000 1.186 246 N HN 0.924 nan 8.380 nan 0.000 0.492 247 A N 1.207 124.074 122.820 0.080 0.000 2.569 247 A HA 0.716 5.036 4.320 -0.000 0.000 0.290 247 A C -2.747 174.847 177.584 0.016 0.000 1.136 247 A CA -1.242 50.790 52.037 -0.009 0.000 0.710 247 A CB 0.541 19.564 19.000 0.038 0.000 1.303 247 A HN 0.396 nan 8.150 nan 0.000 0.413 248 P HA 0.150 nan 4.420 nan 0.000 0.265 248 P C -0.158 177.122 177.300 -0.033 0.000 1.193 248 P CA 0.049 63.073 63.100 -0.127 0.000 0.765 248 P CB 0.478 31.978 31.700 -0.333 0.000 0.823 249 Q N 1.309 121.116 119.800 0.012 0.000 2.344 249 Q HA -0.018 4.322 4.340 -0.000 0.000 0.212 249 Q C 0.315 176.353 176.000 0.063 0.000 0.943 249 Q CA 0.071 55.906 55.803 0.053 0.000 0.955 249 Q CB -0.742 28.015 28.738 0.032 0.000 1.000 249 Q HN 0.579 nan 8.270 nan 0.000 0.488 250 N N 1.292 120.025 118.700 0.055 0.000 2.292 250 N HA -0.132 4.608 4.740 -0.000 0.000 0.258 250 N C 1.005 176.593 175.510 0.130 0.000 1.261 250 N CA 0.094 53.191 53.050 0.078 0.000 0.845 250 N CB 0.638 39.166 38.487 0.067 0.000 1.064 250 N HN 0.029 nan 8.380 nan 0.000 0.471 251 K N 3.370 123.819 120.400 0.080 0.000 2.057 251 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 251 K C 1.794 178.438 176.600 0.073 0.000 1.050 251 K CA 1.452 57.778 56.287 0.065 0.000 0.935 251 K CB -0.073 32.450 32.500 0.038 0.000 0.715 251 K HN 0.705 nan 8.250 nan 0.000 0.439 252 A N 0.105 122.976 122.820 0.086 0.000 1.929 252 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 252 A C 1.952 179.599 177.584 0.105 0.000 1.176 252 A CA 0.944 53.027 52.037 0.078 0.000 0.628 252 A CB -0.660 18.385 19.000 0.075 0.000 0.816 252 A HN 0.431 nan 8.150 nan 0.000 0.444 253 F N 0.732 120.677 119.950 -0.008 0.000 2.075 253 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 253 F C 1.934 177.729 175.800 -0.009 0.000 1.113 253 F CA 1.726 59.719 58.000 -0.012 0.000 1.218 253 F CB -0.346 38.641 39.000 -0.022 0.000 0.984 253 F HN 0.128 nan 8.300 nan 0.000 0.472 254 L N -0.291 120.984 121.223 0.087 0.000 2.131 254 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 254 L C 2.429 179.265 176.870 -0.058 0.000 1.092 254 L CA 1.309 56.145 54.840 -0.007 0.000 0.759 254 L CB -0.771 41.327 42.059 0.064 0.000 0.903 254 L HN 0.277 nan 8.230 nan 0.000 0.435 255 Q N -0.504 119.277 119.800 -0.032 0.000 2.083 255 Q HA -0.158 4.182 4.340 -0.000 0.000 0.198 255 Q C 2.138 178.097 176.000 -0.067 0.000 0.969 255 Q CA 0.936 56.719 55.803 -0.034 0.000 0.838 255 Q CB 0.064 28.797 28.738 -0.008 0.000 0.900 255 Q HN 0.403 nan 8.270 nan 0.000 0.436 256 E N 0.725 120.865 120.200 -0.099 0.000 2.153 256 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 256 E C 2.045 178.549 176.600 -0.159 0.000 0.988 256 E CA 0.779 57.110 56.400 -0.116 0.000 0.811 256 E CB -0.043 29.581 29.700 -0.127 0.000 0.746 256 E HN 0.384 nan 8.360 nan 0.000 0.466 257 L N 0.325 121.407 121.223 -0.234 0.000 2.044 257 L HA -0.145 4.194 4.340 -0.000 0.000 0.205 257 L C 2.783 179.579 176.870 -0.124 0.000 1.075 257 L CA 1.086 55.792 54.840 -0.223 0.000 0.747 257 L CB -0.376 41.511 42.059 -0.286 0.000 0.903 257 L HN 0.117 nan 8.230 nan 0.000 0.435 258 Q N 0.118 119.863 119.800 -0.091 0.000 2.224 258 Q HA -0.253 4.087 4.340 -0.000 0.000 0.203 258 Q C 2.058 178.028 176.000 -0.049 0.000 0.970 258 Q CA 1.411 57.182 55.803 -0.054 0.000 0.865 258 Q CB 0.131 28.851 28.738 -0.030 0.000 0.922 258 Q HN 0.447 nan 8.270 nan 0.000 0.445 259 E N -0.529 119.638 120.200 -0.055 0.000 2.072 259 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 259 E C 1.792 178.366 176.600 -0.043 0.000 0.985 259 E CA 0.890 57.265 56.400 -0.042 0.000 0.801 259 E CB -0.094 29.582 29.700 -0.040 0.000 0.750 259 E HN 0.458 nan 8.360 nan 0.000 0.452 260 A N 0.528 123.313 122.820 -0.057 0.000 1.877 260 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 260 A C 2.374 179.928 177.584 -0.050 0.000 1.186 260 A CA 1.902 53.907 52.037 -0.053 0.000 0.620 260 A CB -0.651 18.306 19.000 -0.071 0.000 0.822 260 A HN 0.259 nan 8.150 nan 0.000 0.443 261 S N 0.036 115.702 115.700 -0.056 0.000 2.399 261 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 261 S C 1.533 176.109 174.600 -0.040 0.000 1.022 261 S CA 1.260 59.430 58.200 -0.050 0.000 0.983 261 S CB -0.395 62.774 63.200 -0.051 0.000 0.803 261 S HN 0.583 nan 8.310 nan 0.000 0.480 262 D N 1.306 121.685 120.400 -0.035 0.000 2.144 262 D HA -0.031 4.608 4.640 -0.000 0.000 0.200 262 D C 1.748 178.032 176.300 -0.027 0.000 0.978 262 D CA 0.834 54.817 54.000 -0.028 0.000 0.833 262 D CB -0.191 40.595 40.800 -0.024 0.000 0.961 262 D HN 0.301 nan 8.370 nan 0.000 0.470 263 R N -0.321 120.162 120.500 -0.028 0.000 2.339 263 R HA 0.117 4.457 4.340 -0.000 0.000 0.199 263 R C 1.168 177.451 176.300 -0.028 0.000 1.018 263 R CA 0.563 56.648 56.100 -0.025 0.000 1.036 263 R CB 0.150 30.437 30.300 -0.022 0.000 0.899 263 R HN 0.201 nan 8.270 nan 0.000 0.473 264 G N 0.901 109.682 108.800 -0.032 0.000 2.157 264 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.239 264 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.239 264 G C 0.215 175.090 174.900 -0.042 0.000 0.982 264 G CA -0.406 44.673 45.100 -0.036 0.000 0.650 264 G HN 0.233 nan 8.290 nan 0.000 0.527 265 I N 1.349 121.893 120.570 -0.043 0.000 2.496 265 I HA 0.280 4.450 4.170 -0.000 0.000 0.285 265 I C 0.861 176.942 176.117 -0.060 0.000 1.080 265 I CA -0.581 60.689 61.300 -0.051 0.000 1.404 265 I CB 1.430 39.401 38.000 -0.049 0.000 1.403 265 I HN -0.120 nan 8.210 nan 0.000 0.539 266 V N 7.887 127.761 119.914 -0.066 0.000 2.389 266 V HA 0.126 4.246 4.120 -0.000 0.000 0.264 266 V C 0.170 176.218 176.094 -0.077 0.000 1.049 266 V CA -0.382 61.877 62.300 -0.069 0.000 0.932 266 V CB 1.049 32.828 31.823 -0.073 0.000 1.011 266 V HN 0.377 nan 8.190 nan 0.000 0.475 267 V N 6.550 126.420 119.914 -0.075 0.000 2.347 267 V HA 0.428 4.548 4.120 -0.000 0.000 0.280 267 V C -0.036 176.018 176.094 -0.068 0.000 1.021 267 V CA -0.498 61.752 62.300 -0.083 0.000 0.847 267 V CB 1.656 33.424 31.823 -0.091 0.000 0.990 267 V HN 0.585 nan 8.190 nan 0.000 0.444 268 V N 4.042 123.916 119.914 -0.066 0.000 2.459 268 V HA 0.463 4.582 4.120 -0.000 0.000 0.295 268 V C -0.100 175.969 176.094 -0.042 0.000 1.029 268 V CA -0.751 61.519 62.300 -0.049 0.000 0.874 268 V CB 1.973 33.769 31.823 -0.045 0.000 0.985 268 V HN 0.860 nan 8.190 nan 0.000 0.438 269 N N 4.360 123.043 118.700 -0.029 0.000 2.425 269 N HA 0.638 5.378 4.740 -0.000 0.000 0.268 269 N C -1.081 174.422 175.510 -0.012 0.000 0.991 269 N CA -0.197 52.842 53.050 -0.019 0.000 0.931 269 N CB 0.779 39.261 38.487 -0.009 0.000 1.130 269 N HN 0.646 nan 8.380 nan 0.000 0.493 270 L N 0.447 121.663 121.223 -0.012 0.000 2.283 270 L HA 0.555 4.895 4.340 -0.000 0.000 0.259 270 L C 0.483 177.353 176.870 0.000 0.000 1.027 270 L CA -1.103 53.735 54.840 -0.004 0.000 0.828 270 L CB 1.912 43.968 42.059 -0.004 0.000 1.380 270 L HN 0.352 nan 8.230 nan 0.000 0.425 271 T N -0.663 113.896 114.554 0.008 0.000 2.882 271 T HA 0.155 4.505 4.350 -0.000 0.000 0.287 271 T C 0.654 175.365 174.700 0.018 0.000 0.992 271 T CA -0.415 61.696 62.100 0.019 0.000 1.076 271 T CB 1.183 70.066 68.868 0.026 0.000 0.961 271 T HN 0.750 nan 8.240 nan 0.000 0.490 272 Q N 2.211 122.030 119.800 0.031 0.000 2.432 272 Q HA 0.108 4.447 4.340 -0.000 0.000 0.205 272 Q C 0.538 176.559 176.000 0.034 0.000 0.945 272 Q CA 0.098 55.922 55.803 0.035 0.000 0.924 272 Q CB -0.302 28.469 28.738 0.055 0.000 1.016 272 Q HN 0.544 nan 8.270 nan 0.000 0.503 273 C N 1.188 120.510 119.300 0.037 0.000 2.700 273 C HA 0.089 4.549 4.460 -0.000 0.000 0.397 273 C C 1.788 176.779 174.990 0.001 0.000 1.301 273 C CA -0.598 58.434 59.018 0.025 0.000 2.219 273 C CB 0.468 28.226 27.740 0.030 0.000 2.699 273 C HN 0.623 nan 8.230 nan 0.000 0.669 274 M N 2.393 121.987 119.600 -0.010 0.000 2.132 274 M HA -0.040 4.439 4.480 -0.000 0.000 0.263 274 M C 1.022 177.305 176.300 -0.028 0.000 1.065 274 M CA 1.653 56.933 55.300 -0.033 0.000 1.122 274 M CB -0.407 32.167 32.600 -0.042 0.000 1.365 274 M HN 0.895 nan 8.290 nan 0.000 0.411 275 S N -1.335 114.357 115.700 -0.012 0.000 2.632 275 S HA 0.873 5.343 4.470 -0.000 0.000 0.289 275 S C -0.110 174.491 174.600 0.003 0.000 1.115 275 S CA -0.227 57.969 58.200 -0.008 0.000 0.889 275 S CB 1.599 64.796 63.200 -0.004 0.000 1.116 275 S HN 1.001 nan 8.310 nan 0.000 0.486 276 G N 0.373 109.175 108.800 0.004 0.000 2.357 276 G HA2 0.278 4.238 3.960 -0.000 0.000 0.643 276 G HA3 0.278 4.238 3.960 -0.000 0.000 0.643 276 G C -1.752 173.154 174.900 0.010 0.000 1.358 276 G CA -0.785 44.321 45.100 0.010 0.000 0.986 276 G HN 0.829 nan 8.290 nan 0.000 0.620 277 K N 0.104 120.512 120.400 0.013 0.000 2.397 277 K HA 0.667 4.987 4.320 -0.000 0.000 0.253 277 K C 0.065 176.675 176.600 0.016 0.000 0.932 277 K CA -0.799 55.496 56.287 0.013 0.000 0.795 277 K CB 2.121 34.628 32.500 0.012 0.000 1.159 277 K HN 0.532 nan 8.250 nan 0.000 0.424 278 V N 3.616 123.539 119.914 0.015 0.000 2.655 278 V HA 0.053 4.173 4.120 -0.000 0.000 0.300 278 V C -0.094 176.011 176.094 0.018 0.000 1.044 278 V CA 0.124 62.434 62.300 0.018 0.000 1.095 278 V CB 0.773 32.604 31.823 0.013 0.000 0.952 278 V HN 0.823 nan 8.190 nan 0.000 0.485 279 N N 4.703 123.416 118.700 0.022 0.000 2.701 279 N HA 0.354 5.094 4.740 -0.000 0.000 0.258 279 N C -0.721 174.806 175.510 0.028 0.000 1.262 279 N CA -0.341 52.722 53.050 0.022 0.000 0.780 279 N CB 0.831 39.331 38.487 0.021 0.000 1.380 279 N HN 0.594 nan 8.380 nan 0.000 0.548 288 A N 0.626 123.469 122.820 0.040 0.000 1.859 288 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 288 A C 2.237 179.887 177.584 0.110 0.000 1.209 288 A CA 2.121 54.189 52.037 0.051 0.000 0.639 288 A CB -0.743 18.282 19.000 0.041 0.000 0.835 288 A HN 1.033 nan 8.150 nan 0.000 0.450 289 L N -1.028 120.253 121.223 0.096 0.000 2.013 289 L HA -0.263 4.076 4.340 -0.000 0.000 0.212 289 L C 3.145 180.055 176.870 0.067 0.000 1.073 289 L CA 1.346 56.230 54.840 0.073 0.000 0.753 289 L CB -0.705 41.390 42.059 0.060 0.000 0.890 289 L HN 0.497 nan 8.230 nan 0.000 0.432 290 A N -0.537 122.339 122.820 0.093 0.000 1.902 290 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 290 A C 1.860 179.430 177.584 -0.023 0.000 1.181 290 A CA 1.740 53.793 52.037 0.026 0.000 0.623 290 A CB -0.870 18.136 19.000 0.010 0.000 0.818 290 A HN 0.492 nan 8.150 nan 0.000 0.443 291 H N -0.854 118.213 119.070 -0.005 0.000 2.556 291 H HA 0.358 4.914 4.556 -0.000 0.000 0.268 291 H C 1.680 177.000 175.328 -0.013 0.000 0.996 291 H CA 0.666 56.710 56.048 -0.007 0.000 1.157 291 H CB -0.005 29.756 29.762 -0.002 0.000 1.355 291 H HN 0.503 nan 8.280 nan 0.000 0.597 292 A N -0.555 122.310 122.820 0.076 0.000 2.387 292 A HA 0.477 4.797 4.320 -0.000 0.000 0.234 292 A C 1.907 179.481 177.584 -0.016 0.000 1.253 292 A CA 0.530 52.580 52.037 0.022 0.000 0.894 292 A CB -0.190 18.814 19.000 0.006 0.000 0.963 292 A HN 0.439 nan 8.150 nan 0.000 0.508 293 G N -1.241 107.544 108.800 -0.023 0.000 2.175 293 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 293 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 293 G C 0.265 175.139 174.900 -0.045 0.000 0.982 293 G CA 0.060 45.136 45.100 -0.041 0.000 0.641 293 G HN 0.780 nan 8.290 nan 0.000 0.527 294 V N 2.835 122.726 119.914 -0.038 0.000 2.585 294 V HA 0.305 4.425 4.120 -0.000 0.000 0.296 294 V C 1.023 177.097 176.094 -0.034 0.000 1.035 294 V CA -0.153 62.124 62.300 -0.038 0.000 1.084 294 V CB 1.097 32.904 31.823 -0.027 0.000 0.953 294 V HN 0.265 nan 8.190 nan 0.000 0.483 295 I N 3.926 124.474 120.570 -0.037 0.000 2.353 295 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 295 I C 0.943 177.045 176.117 -0.024 0.000 0.992 295 I CA 0.048 61.328 61.300 -0.033 0.000 1.268 295 I CB 1.122 39.099 38.000 -0.038 0.000 1.387 295 I HN 0.701 nan 8.210 nan 0.000 0.478 296 G N 3.544 112.334 108.800 -0.017 0.000 2.380 296 G HA2 0.369 4.329 3.960 -0.000 0.000 0.262 296 G HA3 0.369 4.329 3.960 -0.000 0.000 0.262 296 G C 0.738 175.632 174.900 -0.009 0.000 1.243 296 G CA -0.393 44.702 45.100 -0.009 0.000 0.865 296 G HN 0.895 nan 8.290 nan 0.000 0.513 297 G N 0.939 109.735 108.800 -0.006 0.000 3.371 297 G HA2 0.519 4.479 3.960 -0.000 0.000 0.248 297 G HA3 0.519 4.479 3.960 -0.000 0.000 0.248 297 G C 1.178 176.080 174.900 0.003 0.000 1.161 297 G CA 1.001 46.099 45.100 -0.004 0.000 0.796 297 G HN 1.683 nan 8.290 nan 0.000 0.539 298 A N 1.617 124.440 122.820 0.005 0.000 5.395 298 A HA -0.292 4.028 4.320 -0.000 0.000 0.324 298 A C 1.433 179.022 177.584 0.008 0.000 1.813 298 A CA 1.775 53.817 52.037 0.008 0.000 0.714 298 A CB -1.281 17.725 19.000 0.010 0.000 1.374 298 A HN 0.797 nan 8.150 nan 0.000 0.390 299 D N -0.282 120.123 120.400 0.009 0.000 2.525 299 D HA 0.409 5.049 4.640 -0.000 0.000 0.229 299 D C 0.471 176.772 176.300 0.002 0.000 1.202 299 D CA 0.024 54.027 54.000 0.006 0.000 0.828 299 D CB -0.552 40.251 40.800 0.006 0.000 1.008 299 D HN 0.587 nan 8.370 nan 0.000 0.493 300 M N 1.105 120.709 119.600 0.007 0.000 2.243 300 M HA 0.136 4.616 4.480 -0.000 0.000 0.341 300 M C 0.832 177.129 176.300 -0.006 0.000 1.130 300 M CA 0.019 55.324 55.300 0.008 0.000 1.162 300 M CB 1.066 33.680 32.600 0.022 0.000 1.497 300 M HN 0.017 nan 8.290 nan 0.000 0.456 301 T N -0.906 113.636 114.554 -0.019 0.000 2.816 301 T HA 0.229 4.579 4.350 -0.000 0.000 0.282 301 T C 1.079 175.761 174.700 -0.031 0.000 0.993 301 T CA -1.096 60.977 62.100 -0.044 0.000 0.994 301 T CB 0.912 69.727 68.868 -0.088 0.000 1.025 301 T HN 0.431 nan 8.240 nan 0.000 0.529 302 V N 1.358 121.251 119.914 -0.035 0.000 2.427 302 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 302 V C 2.706 178.807 176.094 0.012 0.000 1.051 302 V CA 1.908 64.214 62.300 0.010 0.000 1.048 302 V CB -1.091 30.757 31.823 0.042 0.000 0.666 302 V HN 0.879 nan 8.190 nan 0.000 0.456 303 E N 0.775 120.891 120.200 -0.140 0.000 2.058 303 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 303 E C 2.269 178.838 176.600 -0.051 0.000 0.997 303 E CA 1.669 57.904 56.400 -0.274 0.000 0.801 303 E CB -0.567 28.791 29.700 -0.569 0.000 0.746 303 E HN 0.588 nan 8.360 nan 0.000 0.450 304 A N 0.105 122.914 122.820 -0.018 0.000 1.929 304 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 304 A C 2.331 179.982 177.584 0.112 0.000 1.176 304 A CA 1.792 53.899 52.037 0.116 0.000 0.628 304 A CB -0.801 18.264 19.000 0.109 0.000 0.816 304 A HN 0.242 nan 8.150 nan 0.000 0.444 305 T N 0.154 114.739 114.554 0.052 0.000 2.777 305 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 305 T C 1.851 176.576 174.700 0.042 0.000 1.040 305 T CA 1.484 63.596 62.100 0.019 0.000 1.141 305 T CB -0.356 68.522 68.868 0.016 0.000 0.868 305 T HN 0.313 nan 8.240 nan 0.000 0.444 306 L N 1.720 123.019 121.223 0.126 0.000 2.017 306 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 306 L C 2.746 179.808 176.870 0.319 0.000 1.073 306 L CA 2.303 57.287 54.840 0.241 0.000 0.745 306 L CB -1.150 41.128 42.059 0.364 0.000 0.894 306 L HN 0.432 nan 8.230 nan 0.000 0.432 307 T N -3.401 111.271 114.554 0.196 0.000 2.904 307 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 307 T C 1.976 176.659 174.700 -0.029 0.000 1.059 307 T CA 1.352 63.514 62.100 0.103 0.000 1.137 307 T CB -0.432 68.376 68.868 -0.100 0.000 0.879 307 T HN 0.362 nan 8.240 nan 0.000 0.467 308 K N 0.668 120.873 120.400 -0.326 0.000 2.097 308 K HA 0.092 4.412 4.320 -0.000 0.000 0.205 308 K C 2.268 178.718 176.600 -0.251 0.000 1.050 308 K CA 0.853 56.666 56.287 -0.790 0.000 0.938 308 K CB -0.307 31.730 32.500 -0.772 0.000 0.718 308 K HN 0.372 nan 8.250 nan 0.000 0.442 309 L N -0.276 120.889 121.223 -0.097 0.000 2.056 309 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 309 L C 2.232 179.081 176.870 -0.035 0.000 1.078 309 L CA 1.385 56.182 54.840 -0.073 0.000 0.749 309 L CB -0.464 41.551 42.059 -0.073 0.000 0.901 309 L HN 0.284 nan 8.230 nan 0.000 0.433 310 H N -1.767 117.338 119.070 0.059 0.000 2.352 310 H HA -0.266 4.290 4.556 -0.000 0.000 0.299 310 H C 1.954 177.346 175.328 0.106 0.000 1.097 310 H CA 2.491 58.618 56.048 0.132 0.000 1.311 310 H CB -0.225 29.727 29.762 0.316 0.000 1.377 310 H HN 0.330 nan 8.280 nan 0.000 0.504 311 Y N 0.735 121.087 120.300 0.087 0.000 2.114 311 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 311 Y C 2.079 177.947 175.900 -0.054 0.000 1.143 311 Y CA 1.534 59.640 58.100 0.010 0.000 1.135 311 Y CB -0.386 38.020 38.460 -0.090 0.000 0.980 311 Y HN 0.072 nan 8.280 nan 0.000 0.499 312 L N -0.043 120.971 121.223 -0.349 0.000 2.046 312 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 312 L C 2.452 179.156 176.870 -0.276 0.000 1.077 312 L CA 1.194 55.781 54.840 -0.422 0.000 0.747 312 L CB -0.606 41.321 42.059 -0.221 0.000 0.896 312 L HN 0.341 nan 8.230 nan 0.000 0.432 313 L N -0.992 120.129 121.223 -0.171 0.000 2.265 313 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 313 L C 2.307 179.114 176.870 -0.106 0.000 1.117 313 L CA 0.743 55.508 54.840 -0.126 0.000 0.782 313 L CB -0.325 41.666 42.059 -0.112 0.000 0.914 313 L HN 0.183 nan 8.230 nan 0.000 0.441 314 S N -1.471 114.166 115.700 -0.106 0.000 2.558 314 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 314 S C 0.774 175.311 174.600 -0.105 0.000 0.975 314 S CA 0.135 58.299 58.200 -0.060 0.000 0.912 314 S CB 0.064 63.278 63.200 0.023 0.000 0.776 314 S HN 0.300 nan 8.310 nan 0.000 0.526 315 Q N 1.141 120.817 119.800 -0.207 0.000 2.169 315 Q HA 0.330 4.670 4.340 -0.000 0.000 0.234 315 Q C -0.150 175.772 176.000 -0.131 0.000 0.980 315 Q CA -0.404 55.277 55.803 -0.203 0.000 0.941 315 Q CB 0.270 28.778 28.738 -0.383 0.000 1.199 315 Q HN 0.069 nan 8.270 nan 0.000 0.496 316 E N 1.481 121.624 120.200 -0.096 0.000 1.892 316 E HA 0.278 4.628 4.350 -0.000 0.000 0.271 316 E C -0.587 175.968 176.600 -0.074 0.000 1.146 316 E CA 0.003 56.365 56.400 -0.065 0.000 1.096 316 E CB -0.528 29.150 29.700 -0.035 0.000 1.155 316 E HN 0.285 nan 8.360 nan 0.000 0.458 317 L N 1.837 123.007 121.223 -0.088 0.000 2.422 317 L HA 0.284 4.624 4.340 -0.000 0.000 0.264 317 L C 0.037 176.865 176.870 -0.070 0.000 0.984 317 L CA -1.312 53.479 54.840 -0.083 0.000 0.819 317 L CB 1.949 43.940 42.059 -0.113 0.000 1.330 317 L HN 0.133 nan 8.230 nan 0.000 0.410 318 D N -0.299 120.067 120.400 -0.056 0.000 2.383 318 D HA 0.134 4.774 4.640 -0.000 0.000 0.248 318 D C 0.834 177.102 176.300 -0.053 0.000 1.170 318 D CA -0.454 53.517 54.000 -0.049 0.000 0.977 318 D CB 0.782 41.560 40.800 -0.038 0.000 1.120 318 D HN 0.481 nan 8.370 nan 0.000 0.481 319 T N -0.289 114.236 114.554 -0.049 0.000 2.665 319 T HA -0.257 4.093 4.350 -0.000 0.000 0.268 319 T C 1.490 176.161 174.700 -0.048 0.000 1.035 319 T CA 2.050 64.119 62.100 -0.051 0.000 1.151 319 T CB -0.349 68.492 68.868 -0.045 0.000 0.862 319 T HN 0.709 nan 8.240 nan 0.000 0.438 320 E N 0.235 120.410 120.200 -0.042 0.000 2.085 320 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 320 E C 2.101 178.677 176.600 -0.039 0.000 0.994 320 E CA 1.511 57.888 56.400 -0.038 0.000 0.801 320 E CB -0.124 29.557 29.700 -0.032 0.000 0.743 320 E HN 0.406 nan 8.360 nan 0.000 0.453 321 T N 0.953 115.482 114.554 -0.042 0.000 2.821 321 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 321 T C 1.856 176.525 174.700 -0.051 0.000 1.046 321 T CA 1.192 63.267 62.100 -0.042 0.000 1.139 321 T CB -0.131 68.710 68.868 -0.045 0.000 0.871 321 T HN 0.196 nan 8.240 nan 0.000 0.454 322 I N 0.645 121.177 120.570 -0.063 0.000 2.252 322 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 322 I C 2.780 178.860 176.117 -0.061 0.000 1.102 322 I CA 1.261 62.517 61.300 -0.074 0.000 1.385 322 I CB -0.308 37.640 38.000 -0.087 0.000 1.064 322 I HN 0.123 nan 8.210 nan 0.000 0.414 323 R N 0.730 121.197 120.500 -0.054 0.000 2.081 323 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 323 R C 2.357 178.633 176.300 -0.039 0.000 1.131 323 R CA 1.420 57.491 56.100 -0.048 0.000 0.960 323 R CB -0.269 30.003 30.300 -0.046 0.000 0.856 323 R HN 0.283 nan 8.270 nan 0.000 0.436 324 K N 0.504 120.883 120.400 -0.035 0.000 2.057 324 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 324 K C 2.002 178.590 176.600 -0.020 0.000 1.050 324 K CA 1.338 57.609 56.287 -0.026 0.000 0.935 324 K CB -0.058 32.428 32.500 -0.023 0.000 0.715 324 K HN 0.156 nan 8.250 nan 0.000 0.439 325 A N 0.931 123.737 122.820 -0.024 0.000 2.015 325 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 325 A C 2.018 179.594 177.584 -0.014 0.000 1.163 325 A CA 1.115 53.145 52.037 -0.012 0.000 0.646 325 A CB -0.348 18.642 19.000 -0.017 0.000 0.806 325 A HN 0.286 nan 8.150 nan 0.000 0.448 326 M N 0.693 120.274 119.600 -0.031 0.000 2.213 326 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 326 M C 2.080 178.370 176.300 -0.017 0.000 1.062 326 M CA 1.895 57.173 55.300 -0.037 0.000 1.105 326 M CB -1.233 31.339 32.600 -0.048 0.000 1.385 326 M HN 0.622 nan 8.290 nan 0.000 0.417 327 S N -1.464 114.229 115.700 -0.011 0.000 2.575 327 S HA 0.159 4.628 4.470 -0.000 0.000 0.215 327 S C 0.579 175.183 174.600 0.007 0.000 0.966 327 S CA -0.418 57.780 58.200 -0.003 0.000 0.911 327 S CB 0.057 63.252 63.200 -0.008 0.000 0.780 327 S HN 0.475 nan 8.310 nan 0.000 0.514 328 Q N 1.766 121.573 119.800 0.013 0.000 2.222 328 Q HA 0.385 4.725 4.340 -0.000 0.000 0.252 328 Q C -0.875 175.148 176.000 0.039 0.000 0.926 328 Q CA -0.724 55.093 55.803 0.022 0.000 0.899 328 Q CB 0.758 29.508 28.738 0.021 0.000 1.250 328 Q HN 0.237 nan 8.270 nan 0.000 0.441 329 N N 2.175 120.897 118.700 0.037 0.000 2.415 329 N HA 0.078 4.818 4.740 -0.000 0.000 0.250 329 N C -0.066 175.472 175.510 0.048 0.000 1.127 329 N CA 0.218 53.294 53.050 0.043 0.000 0.945 329 N CB 0.339 38.841 38.487 0.026 0.000 1.196 329 N HN 0.610 nan 8.380 nan 0.000 0.499 330 L N 2.207 123.482 121.223 0.086 0.000 2.202 330 L HA 0.207 4.547 4.340 -0.000 0.000 0.205 330 L C 1.279 178.154 176.870 0.009 0.000 1.083 330 L CA 0.455 55.346 54.840 0.085 0.000 0.790 330 L CB 0.039 42.204 42.059 0.177 0.000 0.942 330 L HN 0.400 nan 8.230 nan 0.000 0.452 331 R N -0.425 120.055 120.500 -0.034 0.000 2.569 331 R HA 0.277 4.617 4.340 -0.000 0.000 0.422 331 R C 0.601 176.792 176.300 -0.180 0.000 0.980 331 R CA 0.654 56.636 56.100 -0.195 0.000 1.164 331 R CB 1.086 31.129 30.300 -0.428 0.000 1.520 331 R HN 0.288 nan 8.270 nan 0.000 0.567 332 G N 2.297 111.046 108.800 -0.086 0.000 2.141 332 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.231 332 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.231 332 G C 0.751 175.622 174.900 -0.049 0.000 0.984 332 G CA 0.485 45.550 45.100 -0.059 0.000 0.660 332 G HN 0.404 nan 8.290 nan 0.000 0.525 333 E N -0.053 120.129 120.200 -0.031 0.000 2.435 333 E HA 0.198 4.548 4.350 -0.000 0.000 0.195 333 E C 1.041 177.657 176.600 0.027 0.000 1.029 333 E CA 1.169 57.571 56.400 0.003 0.000 0.865 333 E CB -0.151 29.615 29.700 0.110 0.000 0.833 333 E HN 1.285 nan 8.360 nan 0.000 0.510 334 L N -2.468 118.772 121.223 0.027 0.000 2.469 334 L HA 0.632 4.972 4.340 -0.000 0.000 0.256 334 L C -0.811 176.069 176.870 0.018 0.000 1.006 334 L CA -0.943 53.911 54.840 0.024 0.000 0.832 334 L CB 1.859 43.937 42.059 0.032 0.000 1.421 334 L HN -0.282 nan 8.230 nan 0.000 0.410 335 T N 1.578 116.141 114.554 0.015 0.000 2.744 335 T HA 0.618 4.968 4.350 -0.000 0.000 0.291 335 T C -2.470 172.239 174.700 0.014 0.000 0.957 335 T CA -0.809 61.300 62.100 0.014 0.000 1.002 335 T CB 0.940 69.816 68.868 0.013 0.000 0.919 335 T HN 0.535 nan 8.240 nan 0.000 0.468 336 P HA 0.213 nan 4.420 nan 0.000 0.272 336 P C 0.002 177.309 177.300 0.012 0.000 1.230 336 P CA -0.530 62.578 63.100 0.014 0.000 0.788 336 P CB 0.599 32.307 31.700 0.015 0.000 0.949 337 D N 0.000 120.407 120.400 0.011 0.000 6.856 337 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 337 D CA 0.000 54.006 54.000 0.010 0.000 0.868 337 D CB 0.000 40.805 40.800 0.009 0.000 0.688 337 D HN 0.000 nan 8.370 nan 0.000 0.683