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 1g1l_1_G DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.610 176.600 0.016 0.000 0.988 2 K CA 0.000 56.289 56.287 0.004 0.000 0.838 2 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 3 R N 3.509 124.033 120.500 0.040 0.000 2.562 3 R HA 0.455 4.795 4.340 -0.000 0.000 0.298 3 R C -0.890 175.441 176.300 0.052 0.000 0.961 3 R CA -0.797 55.344 56.100 0.067 0.000 0.881 3 R CB 1.277 31.655 30.300 0.130 0.000 1.159 3 R HN 0.583 nan 8.270 nan 0.000 0.450 4 K N 1.370 121.796 120.400 0.043 0.000 2.123 4 K HA 0.430 4.750 4.320 -0.000 0.000 0.259 4 K C -0.237 176.464 176.600 0.168 0.000 0.960 4 K CA -0.757 55.562 56.287 0.054 0.000 0.872 4 K CB 2.033 34.460 32.500 -0.121 0.000 1.079 4 K HN 0.744 nan 8.250 nan 0.000 0.440 5 G N 1.596 110.532 108.800 0.226 0.000 2.473 5 G HA2 0.712 4.672 3.960 -0.000 0.000 0.321 5 G HA3 0.712 4.672 3.960 -0.000 0.000 0.321 5 G C -0.794 174.180 174.900 0.123 0.000 1.200 5 G CA -0.699 44.489 45.100 0.147 0.000 0.963 5 G HN 0.470 nan 8.290 nan 0.000 0.483 6 I N 0.541 121.116 120.570 0.008 0.000 2.619 6 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 6 I C -0.806 175.256 176.117 -0.092 0.000 1.100 6 I CA -0.677 60.554 61.300 -0.115 0.000 1.043 6 I CB 2.553 40.441 38.000 -0.185 0.000 1.239 6 I HN 0.196 nan 8.210 nan 0.000 0.420 7 I N 6.148 126.640 120.570 -0.130 0.000 2.355 7 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 7 I C -0.727 175.322 176.117 -0.113 0.000 0.999 7 I CA -0.759 60.488 61.300 -0.089 0.000 1.163 7 I CB 1.795 39.740 38.000 -0.091 0.000 1.316 7 I HN 0.291 nan 8.210 nan 0.000 0.454 8 L N 7.133 128.324 121.223 -0.053 0.000 2.268 8 L HA 0.499 4.838 4.340 -0.000 0.000 0.289 8 L C 0.551 177.402 176.870 -0.031 0.000 1.064 8 L CA 0.323 55.136 54.840 -0.046 0.000 0.824 8 L CB 0.834 42.890 42.059 -0.006 0.000 1.202 8 L HN 0.733 nan 8.230 nan 0.000 0.433 9 A N 3.856 126.632 122.820 -0.074 0.000 2.705 9 A HA 0.707 5.026 4.320 -0.000 0.000 0.294 9 A C 0.551 178.162 177.584 0.046 0.000 1.039 9 A CA 0.190 52.177 52.037 -0.082 0.000 1.005 9 A CB -0.261 18.509 19.000 -0.384 0.000 1.192 9 A HN 0.748 nan 8.150 nan 0.000 0.513 10 G N -0.659 108.178 108.800 0.063 0.000 3.134 10 G HA2 0.692 4.652 3.960 -0.000 0.000 0.158 10 G HA3 0.692 4.652 3.960 -0.000 0.000 0.158 10 G C 0.651 175.603 174.900 0.088 0.000 1.334 10 G CA -0.185 44.974 45.100 0.098 0.000 1.001 10 G HN 1.767 nan 8.290 nan 0.000 0.600 11 G N -1.793 107.048 108.800 0.069 0.000 2.746 11 G HA2 0.174 4.133 3.960 -0.000 0.000 0.685 11 G HA3 0.174 4.133 3.960 -0.000 0.000 0.685 11 G C 0.842 175.776 174.900 0.057 0.000 1.350 11 G CA 0.730 45.863 45.100 0.054 0.000 0.837 11 G HN 1.702 nan 8.290 nan 0.000 0.564 12 S N -0.656 115.065 115.700 0.035 0.000 2.503 12 S HA 0.394 4.864 4.470 -0.000 0.000 0.217 12 S C 2.298 176.907 174.600 0.016 0.000 0.999 12 S CA 1.264 59.488 58.200 0.040 0.000 0.914 12 S CB 0.368 63.584 63.200 0.026 0.000 0.782 12 S HN 2.842 nan 8.310 nan 0.000 0.520 13 G N 1.415 110.198 108.800 -0.028 0.000 2.258 13 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.274 13 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.274 13 G C 0.658 175.387 174.900 -0.285 0.000 1.021 13 G CA 0.785 45.843 45.100 -0.071 0.000 0.798 13 G HN 0.484 nan 8.290 nan 0.000 0.507 14 T N 0.068 114.366 114.554 -0.427 0.000 2.665 14 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 14 T C 2.475 176.856 174.700 -0.530 0.000 1.035 14 T CA 1.638 63.255 62.100 -0.804 0.000 1.151 14 T CB -0.188 68.451 68.868 -0.382 0.000 0.862 14 T HN 0.619 nan 8.240 nan 0.000 0.438 15 R N 0.560 120.877 120.500 -0.304 0.000 2.170 15 R HA -0.013 4.327 4.340 -0.000 0.000 0.242 15 R C 1.977 178.054 176.300 -0.372 0.000 1.145 15 R CA 0.990 56.934 56.100 -0.260 0.000 0.984 15 R CB -0.470 29.700 30.300 -0.217 0.000 0.869 15 R HN 0.411 nan 8.270 nan 0.000 0.455 16 L N -0.346 120.690 121.223 -0.312 0.000 2.592 16 L HA 0.087 4.427 4.340 -0.000 0.000 0.227 16 L C 0.453 177.465 176.870 0.238 0.000 1.127 16 L CA -0.249 54.452 54.840 -0.232 0.000 0.884 16 L CB -0.297 41.727 42.059 -0.059 0.000 1.065 16 L HN 0.196 nan 8.230 nan 0.000 0.457 17 H N 1.787 120.901 119.070 0.073 0.000 2.948 17 H HA -0.015 4.540 4.556 -0.001 0.000 0.351 17 H C -1.261 174.180 175.328 0.188 0.000 1.079 17 H CA -1.141 54.974 56.048 0.110 0.000 1.407 17 H CB 0.745 30.542 29.762 0.059 0.000 1.373 17 H HN -0.006 nan 8.280 nan 0.000 0.605 18 P HA 0.064 nan 4.420 nan 0.000 0.262 18 P C 0.876 178.229 177.300 0.088 0.000 1.304 18 P CA 0.406 63.557 63.100 0.085 0.000 0.859 18 P CB 0.230 31.932 31.700 0.002 0.000 1.310 19 A N 1.521 124.431 122.820 0.150 0.000 1.892 19 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 19 A C 2.104 179.752 177.584 0.107 0.000 1.188 19 A CA 2.719 54.822 52.037 0.111 0.000 0.631 19 A CB -1.961 17.126 19.000 0.145 0.000 0.822 19 A HN 0.382 nan 8.150 nan 0.000 0.447 20 T N -1.516 113.144 114.554 0.176 0.000 3.160 20 T HA 0.221 4.571 4.350 -0.000 0.000 0.257 20 T C 1.415 176.188 174.700 0.123 0.000 1.147 20 T CA 0.750 62.948 62.100 0.164 0.000 1.064 20 T CB -0.392 68.603 68.868 0.212 0.000 0.949 20 T HN 0.343 nan 8.240 nan 0.000 0.526 21 L N 0.095 121.337 121.223 0.031 0.000 2.156 21 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 21 L C 3.043 179.899 176.870 -0.022 0.000 1.095 21 L CA 1.086 55.888 54.840 -0.063 0.000 0.770 21 L CB -0.530 41.439 42.059 -0.151 0.000 0.914 21 L HN 0.397 nan 8.230 nan 0.000 0.439 22 A N -0.489 122.327 122.820 -0.006 0.000 2.030 22 A HA 0.267 4.587 4.320 -0.000 0.000 0.215 22 A C 1.053 178.630 177.584 -0.013 0.000 1.164 22 A CA 0.555 52.585 52.037 -0.012 0.000 0.697 22 A CB 0.200 19.193 19.000 -0.011 0.000 0.827 22 A HN 0.272 nan 8.150 nan 0.000 0.457 23 I N -1.457 119.116 120.570 0.005 0.000 2.775 23 I HA 0.170 4.340 4.170 -0.000 0.000 0.295 23 I C -0.194 175.937 176.117 0.024 0.000 1.287 23 I CA -0.673 60.622 61.300 -0.009 0.000 1.029 23 I CB 2.060 40.055 38.000 -0.009 0.000 1.282 23 I HN 0.034 nan 8.210 nan 0.000 0.426 24 S N 3.221 118.925 115.700 0.008 0.000 2.558 24 S HA -0.037 4.433 4.470 -0.000 0.000 0.287 24 S C 1.244 175.910 174.600 0.110 0.000 1.321 24 S CA 0.227 58.476 58.200 0.082 0.000 1.048 24 S CB 0.631 63.912 63.200 0.136 0.000 0.844 24 S HN 0.802 nan 8.310 nan 0.000 0.512 25 K N 2.298 122.773 120.400 0.126 0.000 2.160 25 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 25 K C 1.478 178.170 176.600 0.154 0.000 1.047 25 K CA 1.787 58.141 56.287 0.112 0.000 0.930 25 K CB -0.111 32.439 32.500 0.084 0.000 0.720 25 K HN 0.637 nan 8.250 nan 0.000 0.450 26 Q N -0.010 119.941 119.800 0.252 0.000 2.403 26 Q HA 0.149 4.488 4.340 -0.000 0.000 0.203 26 Q C 1.184 177.432 176.000 0.413 0.000 0.932 26 Q CA 0.309 56.311 55.803 0.331 0.000 0.945 26 Q CB 0.450 29.393 28.738 0.342 0.000 1.045 26 Q HN 0.313 nan 8.270 nan 0.000 0.511 27 L N -0.640 120.732 121.223 0.247 0.000 2.513 27 L HA 0.199 4.539 4.340 -0.000 0.000 0.222 27 L C 0.116 177.024 176.870 0.063 0.000 1.096 27 L CA -0.096 54.804 54.840 0.101 0.000 0.857 27 L CB 0.206 42.197 42.059 -0.114 0.000 1.026 27 L HN 0.158 nan 8.230 nan 0.000 0.469 28 L N 1.423 122.693 121.223 0.078 0.000 2.461 28 L HA 0.174 4.513 4.340 -0.000 0.000 0.272 28 L C -2.087 174.817 176.870 0.057 0.000 1.197 28 L CA -1.800 53.070 54.840 0.051 0.000 0.836 28 L CB -0.180 41.914 42.059 0.059 0.000 1.105 28 L HN -0.196 nan 8.230 nan 0.000 0.477 29 P HA 0.112 nan 4.420 nan 0.000 0.279 29 P C -0.782 176.560 177.300 0.070 0.000 1.239 29 P CA -0.266 62.856 63.100 0.036 0.000 0.789 29 P CB 1.143 32.839 31.700 -0.007 0.000 0.933 30 V N 5.752 125.744 119.914 0.129 0.000 2.277 30 V HA 0.130 4.250 4.120 -0.000 0.000 0.269 30 V C 0.659 176.887 176.094 0.224 0.000 1.036 30 V CA 0.102 62.451 62.300 0.081 0.000 0.821 30 V CB -0.936 30.780 31.823 -0.177 0.000 1.052 30 V HN 0.700 nan 8.190 nan 0.000 0.462 31 Y N 4.499 124.819 120.300 0.033 0.000 2.765 31 Y HA -0.428 4.122 4.550 -0.000 0.000 0.475 31 Y C 1.347 177.269 175.900 0.036 0.000 1.123 31 Y CA 2.512 60.633 58.100 0.035 0.000 2.832 31 Y CB -0.999 37.488 38.460 0.044 0.000 1.104 31 Y HN 0.721 nan 8.280 nan 0.000 0.602 32 D N 1.163 121.449 120.400 -0.190 0.000 2.500 32 D HA 0.221 4.861 4.640 -0.000 0.000 0.217 32 D C 0.091 176.284 176.300 -0.179 0.000 1.159 32 D CA 0.603 54.397 54.000 -0.344 0.000 0.828 32 D CB 0.249 40.757 40.800 -0.487 0.000 1.039 32 D HN 0.720 nan 8.370 nan 0.000 0.512 33 K N -0.788 119.556 120.400 -0.093 0.000 2.556 33 K HA 0.564 4.884 4.320 -0.000 0.000 0.274 33 K C -3.458 173.030 176.600 -0.188 0.000 0.966 33 K CA -1.893 54.218 56.287 -0.292 0.000 0.865 33 K CB 1.710 33.980 32.500 -0.382 0.000 1.444 33 K HN -0.359 nan 8.250 nan 0.000 0.433 34 P HA 0.003 nan 4.420 nan 0.000 0.268 34 P C 0.536 177.935 177.300 0.164 0.000 1.205 34 P CA -0.353 62.688 63.100 -0.098 0.000 0.771 34 P CB 0.437 32.062 31.700 -0.125 0.000 0.858 35 M N 4.423 124.179 119.600 0.261 0.000 2.108 35 M HA -0.184 4.296 4.480 -0.000 0.000 0.257 35 M C 1.593 178.169 176.300 0.460 0.000 1.071 35 M CA 1.893 57.410 55.300 0.363 0.000 1.093 35 M CB -1.174 31.555 32.600 0.215 0.000 1.345 35 M HN 0.369 nan 8.290 nan 0.000 0.403 36 I N -0.661 120.149 120.570 0.400 0.000 2.567 36 I HA -0.305 3.864 4.170 -0.000 0.000 0.257 36 I C 1.375 177.749 176.117 0.429 0.000 1.184 36 I CA 1.021 62.539 61.300 0.364 0.000 1.451 36 I CB -0.222 37.974 38.000 0.326 0.000 1.089 36 I HN 0.298 nan 8.210 nan 0.000 0.441 37 Y N 0.295 120.708 120.300 0.189 0.000 2.256 37 Y HA -0.288 4.262 4.550 -0.001 0.000 0.288 37 Y C 2.179 178.070 175.900 -0.015 0.000 1.155 37 Y CA 1.396 59.518 58.100 0.036 0.000 1.203 37 Y CB -1.292 37.085 38.460 -0.139 0.000 0.980 37 Y HN 0.263 nan 8.280 nan 0.000 0.530 38 Y N -0.060 120.432 120.300 0.319 0.000 2.070 38 Y HA -0.159 4.391 4.550 -0.001 0.000 0.279 38 Y C 0.041 176.089 175.900 0.248 0.000 1.134 38 Y CA 1.509 59.763 58.100 0.258 0.000 1.113 38 Y CB -2.142 36.444 38.460 0.210 0.000 0.981 38 Y HN 0.060 nan 8.280 nan 0.000 0.487 39 P HA -0.150 nan 4.420 nan 0.000 0.220 39 P C 1.761 179.183 177.300 0.204 0.000 1.148 39 P CA 1.219 64.489 63.100 0.283 0.000 0.803 39 P CB 0.002 31.839 31.700 0.227 0.000 0.782 40 L N 1.286 122.621 121.223 0.185 0.000 2.027 40 L HA -0.130 4.209 4.340 -0.000 0.000 0.206 40 L C 2.591 179.545 176.870 0.139 0.000 1.074 40 L CA 2.599 57.522 54.840 0.138 0.000 0.745 40 L CB -1.617 40.519 42.059 0.128 0.000 0.898 40 L HN 0.007 nan 8.230 nan 0.000 0.433 41 S N -2.203 113.578 115.700 0.135 0.000 2.400 41 S HA -0.226 4.244 4.470 -0.000 0.000 0.232 41 S C 1.876 176.579 174.600 0.172 0.000 1.025 41 S CA 1.740 60.015 58.200 0.125 0.000 0.993 41 S CB -1.318 61.951 63.200 0.115 0.000 0.808 41 S HN 0.577 nan 8.310 nan 0.000 0.478 42 T N 2.965 117.651 114.554 0.221 0.000 2.708 42 T HA 0.096 4.445 4.350 -0.000 0.000 0.266 42 T C 1.740 176.497 174.700 0.095 0.000 1.037 42 T CA 1.577 63.796 62.100 0.198 0.000 1.146 42 T CB -0.544 68.477 68.868 0.255 0.000 0.865 42 T HN 0.340 nan 8.240 nan 0.000 0.435 43 L N 0.295 121.583 121.223 0.107 0.000 2.042 43 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 43 L C 2.721 179.695 176.870 0.174 0.000 1.076 43 L CA 1.384 56.287 54.840 0.105 0.000 0.749 43 L CB -0.595 41.518 42.059 0.090 0.000 0.893 43 L HN 0.327 nan 8.230 nan 0.000 0.432 44 M N -0.506 119.221 119.600 0.210 0.000 2.108 44 M HA -0.256 4.224 4.480 -0.000 0.000 0.261 44 M C 2.241 178.676 176.300 0.226 0.000 1.066 44 M CA 1.819 57.314 55.300 0.325 0.000 1.107 44 M CB -0.435 32.328 32.600 0.271 0.000 1.356 44 M HN 0.229 nan 8.290 nan 0.000 0.406 45 L N -0.428 120.874 121.223 0.132 0.000 2.275 45 L HA -0.086 4.254 4.340 -0.000 0.000 0.215 45 L C 2.402 179.359 176.870 0.145 0.000 1.119 45 L CA 0.492 55.418 54.840 0.143 0.000 0.790 45 L CB -0.602 41.524 42.059 0.112 0.000 0.919 45 L HN 0.267 nan 8.230 nan 0.000 0.443 46 A N -0.437 122.434 122.820 0.085 0.000 2.238 46 A HA 0.314 4.634 4.320 -0.000 0.000 0.208 46 A C 1.723 179.386 177.584 0.132 0.000 1.177 46 A CA 0.662 52.737 52.037 0.063 0.000 0.804 46 A CB -0.466 18.636 19.000 0.169 0.000 0.823 46 A HN 0.489 nan 8.150 nan 0.000 0.482 47 G N -0.929 108.015 108.800 0.239 0.000 2.143 47 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.249 47 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.249 47 G C 0.026 175.139 174.900 0.354 0.000 0.981 47 G CA 0.285 45.599 45.100 0.356 0.000 0.665 47 G HN 0.481 nan 8.290 nan 0.000 0.528 48 I N -0.065 120.683 120.570 0.297 0.000 2.331 48 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 48 I C 1.397 177.544 176.117 0.051 0.000 0.998 48 I CA -0.718 60.667 61.300 0.142 0.000 1.267 48 I CB 1.393 39.472 38.000 0.132 0.000 1.386 48 I HN 0.067 nan 8.210 nan 0.000 0.476 49 R N 3.090 123.504 120.500 -0.144 0.000 2.394 49 R HA 0.157 4.496 4.340 -0.000 0.000 0.220 49 R C 0.232 176.456 176.300 -0.127 0.000 0.887 49 R CA -0.069 55.845 56.100 -0.310 0.000 1.034 49 R CB 0.610 30.501 30.300 -0.681 0.000 1.179 49 R HN 0.537 nan 8.270 nan 0.000 0.561 50 E N 1.857 122.031 120.200 -0.044 0.000 2.092 50 E HA 0.341 4.690 4.350 -0.000 0.000 0.271 50 E C -1.117 175.609 176.600 0.209 0.000 0.919 50 E CA -0.241 56.190 56.400 0.052 0.000 0.760 50 E CB 0.691 30.390 29.700 -0.001 0.000 1.106 50 E HN 0.062 nan 8.360 nan 0.000 0.408 51 I N 4.931 125.600 120.570 0.165 0.000 2.533 51 I HA 0.249 4.418 4.170 -0.000 0.000 0.290 51 I C -1.126 174.843 176.117 -0.247 0.000 1.056 51 I CA -1.097 60.232 61.300 0.048 0.000 1.057 51 I CB 1.836 39.823 38.000 -0.021 0.000 1.240 51 I HN 0.465 nan 8.210 nan 0.000 0.423 52 L N 7.900 128.777 121.223 -0.578 0.000 2.282 52 L HA 0.597 4.937 4.340 -0.000 0.000 0.288 52 L C -0.849 175.711 176.870 -0.517 0.000 1.033 52 L CA 0.021 54.356 54.840 -0.841 0.000 0.807 52 L CB 0.993 42.179 42.059 -1.456 0.000 1.209 52 L HN 0.394 nan 8.230 nan 0.000 0.423 53 I N 6.599 126.870 120.570 -0.499 0.000 2.312 53 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 53 I C -0.398 175.597 176.117 -0.203 0.000 1.008 53 I CA -0.274 60.821 61.300 -0.342 0.000 1.226 53 I CB 1.110 38.901 38.000 -0.347 0.000 1.371 53 I HN 0.500 nan 8.210 nan 0.000 0.468 54 I N 5.568 126.035 120.570 -0.172 0.000 2.354 54 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 54 I C 0.236 176.329 176.117 -0.040 0.000 0.989 54 I CA 0.134 61.377 61.300 -0.096 0.000 1.188 54 I CB 1.728 39.658 38.000 -0.117 0.000 1.342 54 I HN 0.563 nan 8.210 nan 0.000 0.457 55 S N 3.090 118.816 115.700 0.043 0.000 2.819 55 S HA 0.549 5.019 4.470 -0.000 0.000 0.299 55 S C -0.373 174.291 174.600 0.107 0.000 1.192 55 S CA -0.494 57.773 58.200 0.112 0.000 0.847 55 S CB 1.603 64.965 63.200 0.269 0.000 1.224 55 S HN 0.709 nan 8.310 nan 0.000 0.537 56 T N 0.657 115.287 114.554 0.127 0.000 2.828 56 T HA 0.418 4.767 4.350 -0.000 0.000 0.290 56 T C -2.095 172.651 174.700 0.077 0.000 1.019 56 T CA -1.039 61.114 62.100 0.088 0.000 1.031 56 T CB 0.312 69.231 68.868 0.085 0.000 1.001 56 T HN 0.331 nan 8.240 nan 0.000 0.531 57 P HA -0.172 nan 4.420 nan 0.000 0.215 57 P C 1.978 179.296 177.300 0.030 0.000 1.153 57 P CA 1.138 64.261 63.100 0.038 0.000 0.853 57 P CB -0.047 31.669 31.700 0.027 0.000 0.788 58 Q N -0.527 119.289 119.800 0.027 0.000 2.172 58 Q HA -0.142 4.197 4.340 -0.000 0.000 0.200 58 Q C 0.955 176.954 176.000 -0.003 0.000 0.964 58 Q CA 1.642 57.450 55.803 0.008 0.000 0.855 58 Q CB -0.996 27.745 28.738 0.006 0.000 0.918 58 Q HN 0.270 nan 8.270 nan 0.000 0.444 59 D N 0.611 121.030 120.400 0.031 0.000 2.327 59 D HA 0.028 4.668 4.640 -0.000 0.000 0.205 59 D C 1.494 177.830 176.300 0.059 0.000 0.989 59 D CA 0.824 54.821 54.000 -0.005 0.000 0.873 59 D CB 0.203 41.050 40.800 0.079 0.000 0.955 59 D HN 0.231 nan 8.370 nan 0.000 0.515 60 T N 1.898 116.538 114.554 0.143 0.000 2.699 60 T HA -0.109 4.240 4.350 -0.000 0.000 0.268 60 T C -0.928 173.792 174.700 0.035 0.000 1.036 60 T CA 1.193 63.408 62.100 0.191 0.000 1.147 60 T CB -0.949 67.998 68.868 0.132 0.000 0.862 60 T HN 0.181 nan 8.240 nan 0.000 0.446 61 P HA -0.010 nan 4.420 nan 0.000 0.220 61 P C 1.340 178.556 177.300 -0.139 0.000 1.148 61 P CA 1.045 64.080 63.100 -0.109 0.000 0.803 61 P CB -0.069 31.584 31.700 -0.079 0.000 0.782 62 R N -1.412 118.987 120.500 -0.168 0.000 2.073 62 R HA -0.020 4.319 4.340 -0.000 0.000 0.229 62 R C 2.280 178.426 176.300 -0.257 0.000 1.120 62 R CA 1.163 57.114 56.100 -0.248 0.000 0.967 62 R CB -0.975 29.118 30.300 -0.346 0.000 0.862 62 R HN 0.226 nan 8.270 nan 0.000 0.436 63 F N 1.631 121.568 119.950 -0.022 0.000 2.134 63 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 63 F C 2.656 178.403 175.800 -0.087 0.000 1.097 63 F CA 1.245 59.267 58.000 0.037 0.000 1.264 63 F CB -0.151 38.946 39.000 0.162 0.000 1.001 63 F HN 0.038 nan 8.300 nan 0.000 0.479 64 Q N -0.135 119.516 119.800 -0.250 0.000 2.119 64 Q HA -0.267 4.073 4.340 -0.000 0.000 0.201 64 Q C 2.214 178.093 176.000 -0.201 0.000 0.972 64 Q CA 1.512 56.991 55.803 -0.540 0.000 0.847 64 Q CB -0.345 27.979 28.738 -0.690 0.000 0.903 64 Q HN 0.545 nan 8.270 nan 0.000 0.433 65 Q N 0.637 120.354 119.800 -0.137 0.000 2.079 65 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 65 Q C 2.093 178.070 176.000 -0.038 0.000 0.974 65 Q CA 0.974 56.725 55.803 -0.086 0.000 0.840 65 Q CB 0.003 28.690 28.738 -0.085 0.000 0.898 65 Q HN 0.319 nan 8.270 nan 0.000 0.430 66 L N 0.086 121.313 121.223 0.008 0.000 2.044 66 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 66 L C 1.809 178.731 176.870 0.086 0.000 1.075 66 L CA 1.699 56.591 54.840 0.086 0.000 0.747 66 L CB -0.125 42.041 42.059 0.178 0.000 0.903 66 L HN 0.304 nan 8.230 nan 0.000 0.435 67 L N -1.373 119.902 121.223 0.086 0.000 2.515 67 L HA 0.423 4.763 4.340 -0.000 0.000 0.223 67 L C 1.385 178.171 176.870 -0.140 0.000 1.079 67 L CA 0.202 55.022 54.840 -0.033 0.000 0.857 67 L CB -0.631 41.525 42.059 0.161 0.000 1.050 67 L HN 0.471 nan 8.230 nan 0.000 0.476 68 G N 1.915 110.693 108.800 -0.036 0.000 2.598 68 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.244 68 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.244 68 G C 0.119 175.054 174.900 0.059 0.000 1.302 68 G CA 0.259 45.329 45.100 -0.050 0.000 0.903 68 G HN 0.463 nan 8.290 nan 0.000 0.575 69 D N 0.410 120.818 120.400 0.014 0.000 2.328 69 D HA 0.377 5.017 4.640 -0.000 0.000 0.226 69 D C 1.870 178.159 176.300 -0.018 0.000 1.066 69 D CA 1.270 55.303 54.000 0.054 0.000 0.861 69 D CB -0.356 40.465 40.800 0.035 0.000 0.912 69 D HN 2.242 nan 8.370 nan 0.000 0.521 70 G N 0.428 109.163 108.800 -0.107 0.000 2.212 70 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.266 70 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.266 70 G C 1.349 176.205 174.900 -0.073 0.000 0.978 70 G CA 1.120 46.138 45.100 -0.138 0.000 0.632 70 G HN 0.693 nan 8.290 nan 0.000 0.537 71 S N 0.739 116.403 115.700 -0.059 0.000 2.387 71 S HA -0.186 4.283 4.470 -0.000 0.000 0.230 71 S C 1.910 176.523 174.600 0.021 0.000 1.035 71 S CA 1.740 59.934 58.200 -0.010 0.000 1.014 71 S CB -0.358 62.836 63.200 -0.010 0.000 0.836 71 S HN 0.507 nan 8.310 nan 0.000 0.466 72 N N 0.270 118.943 118.700 -0.046 0.000 2.453 72 N HA -0.016 4.724 4.740 -0.000 0.000 0.183 72 N C 0.161 175.826 175.510 0.258 0.000 1.041 72 N CA 0.865 53.929 53.050 0.024 0.000 0.900 72 N CB -0.297 38.136 38.487 -0.090 0.000 0.961 72 N HN 0.653 nan 8.380 nan 0.000 0.443 73 W N -0.025 121.323 121.300 0.079 0.000 2.966 73 W HA 0.453 5.113 4.660 -0.000 0.000 0.406 73 W C 1.060 177.673 176.519 0.156 0.000 1.027 73 W CA -0.561 56.852 57.345 0.113 0.000 1.930 73 W CB -0.846 28.671 29.460 0.094 0.000 1.144 73 W HN 0.021 nan 8.180 nan 0.000 0.626 74 G N 1.235 110.210 108.800 0.291 0.000 2.179 74 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.257 74 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.257 74 G C -0.009 174.909 174.900 0.032 0.000 1.010 74 G CA 0.382 45.589 45.100 0.179 0.000 0.736 74 G HN 0.216 nan 8.290 nan 0.000 0.513 75 L N -0.825 120.441 121.223 0.072 0.000 2.304 75 L HA 0.723 5.063 4.340 -0.000 0.000 0.268 75 L C -0.295 176.558 176.870 -0.028 0.000 1.010 75 L CA -1.094 53.740 54.840 -0.010 0.000 0.813 75 L CB 1.564 43.681 42.059 0.096 0.000 1.315 75 L HN 0.068 nan 8.230 nan 0.000 0.445 76 D N 1.721 122.096 120.400 -0.041 0.000 2.438 76 D HA 0.393 5.033 4.640 -0.000 0.000 0.257 76 D C -1.069 175.223 176.300 -0.014 0.000 1.148 76 D CA -0.218 53.771 54.000 -0.018 0.000 0.902 76 D CB 0.540 41.330 40.800 -0.017 0.000 1.062 76 D HN 0.266 nan 8.370 nan 0.000 0.518 77 L N 2.577 123.774 121.223 -0.044 0.000 2.307 77 L HA 0.491 4.831 4.340 -0.000 0.000 0.282 77 L C 0.421 177.166 176.870 -0.208 0.000 1.051 77 L CA -0.594 54.152 54.840 -0.157 0.000 0.804 77 L CB 1.506 43.475 42.059 -0.149 0.000 1.197 77 L HN 0.230 nan 8.230 nan 0.000 0.431 78 Q N 1.903 121.455 119.800 -0.412 0.000 2.423 78 Q HA 0.562 4.902 4.340 -0.000 0.000 0.278 78 Q C -1.832 173.755 176.000 -0.689 0.000 1.097 78 Q CA -0.793 54.803 55.803 -0.345 0.000 0.809 78 Q CB 3.107 31.756 28.738 -0.149 0.000 1.391 78 Q HN 0.355 nan 8.270 nan 0.000 0.428 79 Y N -0.364 119.877 120.300 -0.098 0.000 2.499 79 Y HA 0.831 5.380 4.550 -0.001 0.000 0.347 79 Y C -0.302 175.548 175.900 -0.083 0.000 0.987 79 Y CA -0.847 57.201 58.100 -0.087 0.000 1.044 79 Y CB 2.292 40.738 38.460 -0.023 0.000 1.245 79 Y HN 0.683 nan 8.280 nan 0.000 0.461 80 A N 1.112 123.958 122.820 0.043 0.000 2.587 80 A HA 0.841 5.161 4.320 -0.000 0.000 0.293 80 A C -1.935 175.667 177.584 0.030 0.000 1.087 80 A CA -0.773 51.273 52.037 0.014 0.000 0.692 80 A CB 1.295 20.263 19.000 -0.053 0.000 1.291 80 A HN 0.460 nan 8.150 nan 0.000 0.407 81 V N 1.302 121.233 119.914 0.028 0.000 2.435 81 V HA 0.469 4.588 4.120 -0.000 0.000 0.290 81 V C 0.039 176.143 176.094 0.017 0.000 1.030 81 V CA -0.374 61.946 62.300 0.034 0.000 0.881 81 V CB 1.551 33.396 31.823 0.036 0.000 0.983 81 V HN 0.886 nan 8.190 nan 0.000 0.445 82 Q N 6.412 126.224 119.800 0.020 0.000 2.398 82 Q HA 0.329 4.668 4.340 -0.000 0.000 0.251 82 Q C -1.837 174.178 176.000 0.024 0.000 0.999 82 Q CA -1.778 54.033 55.803 0.015 0.000 0.874 82 Q CB 1.982 30.726 28.738 0.010 0.000 1.215 82 Q HN 0.479 nan 8.270 nan 0.000 0.470 83 P HA -0.060 nan 4.420 nan 0.000 0.218 83 P C -0.139 177.175 177.300 0.024 0.000 1.149 83 P CA 0.690 63.804 63.100 0.023 0.000 0.817 83 P CB 0.417 32.128 31.700 0.018 0.000 0.785 84 S N -1.088 114.626 115.700 0.023 0.000 2.540 84 S HA 0.482 4.952 4.470 -0.000 0.000 0.275 84 S C -2.889 171.726 174.600 0.024 0.000 1.123 84 S CA -1.806 56.408 58.200 0.024 0.000 0.907 84 S CB 1.285 64.497 63.200 0.020 0.000 1.081 84 S HN -0.213 nan 8.310 nan 0.000 0.476 85 P HA 0.311 nan 4.420 nan 0.000 0.237 85 P C -0.715 176.600 177.300 0.024 0.000 1.788 85 P CA -0.117 62.999 63.100 0.027 0.000 1.061 85 P CB -0.250 31.468 31.700 0.030 0.000 1.967 86 D N 1.107 121.520 120.400 0.021 0.000 2.358 86 D HA 0.323 4.963 4.640 -0.000 0.000 0.224 86 D C 1.119 177.432 176.300 0.022 0.000 1.123 86 D CA 0.540 54.553 54.000 0.020 0.000 0.833 86 D CB 0.260 41.071 40.800 0.017 0.000 0.946 86 D HN 0.379 nan 8.370 nan 0.000 0.505 87 G N -0.234 108.582 108.800 0.026 0.000 2.379 87 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.609 87 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.609 87 G C 0.498 175.418 174.900 0.033 0.000 1.484 87 G CA -0.887 44.231 45.100 0.032 0.000 0.921 87 G HN 0.091 nan 8.290 nan 0.000 0.658 88 L N 0.831 122.080 121.223 0.043 0.000 2.079 88 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 88 L C 3.139 180.039 176.870 0.050 0.000 1.081 88 L CA 2.167 57.033 54.840 0.043 0.000 0.752 88 L CB -0.584 41.507 42.059 0.053 0.000 0.896 88 L HN 0.853 nan 8.230 nan 0.000 0.433 89 A N -0.693 122.171 122.820 0.073 0.000 2.168 89 A HA -0.154 4.165 4.320 -0.000 0.000 0.215 89 A C 2.171 179.839 177.584 0.141 0.000 1.152 89 A CA 0.843 52.972 52.037 0.153 0.000 0.716 89 A CB -0.324 18.722 19.000 0.077 0.000 0.794 89 A HN 0.484 nan 8.150 nan 0.000 0.465 90 Q N -0.654 119.178 119.800 0.054 0.000 2.364 90 Q HA -0.063 4.277 4.340 -0.000 0.000 0.207 90 Q C 2.289 178.274 176.000 -0.025 0.000 0.970 90 Q CA 0.772 56.591 55.803 0.027 0.000 0.888 90 Q CB -0.329 28.415 28.738 0.010 0.000 0.951 90 Q HN 0.725 nan 8.270 nan 0.000 0.469 91 A N 0.520 123.275 122.820 -0.108 0.000 1.948 91 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 91 A C 1.560 178.901 177.584 -0.405 0.000 1.177 91 A CA 1.320 53.172 52.037 -0.309 0.000 0.636 91 A CB -0.708 18.002 19.000 -0.484 0.000 0.815 91 A HN 0.357 nan 8.150 nan 0.000 0.449 92 F N -0.504 119.434 119.950 -0.020 0.000 2.558 92 F HA 0.105 4.632 4.527 -0.001 0.000 0.298 92 F C 1.877 177.674 175.800 -0.005 0.000 1.119 92 F CA 0.564 58.554 58.000 -0.016 0.000 1.451 92 F CB -0.148 38.812 39.000 -0.067 0.000 1.091 92 F HN 0.105 nan 8.300 nan 0.000 0.563 93 L N -0.731 120.553 121.223 0.103 0.000 2.145 93 L HA -0.028 4.312 4.340 -0.000 0.000 0.201 93 L C 2.239 179.130 176.870 0.036 0.000 1.075 93 L CA 0.767 55.647 54.840 0.067 0.000 0.773 93 L CB -0.571 41.517 42.059 0.049 0.000 0.936 93 L HN 0.043 nan 8.230 nan 0.000 0.451 94 I N 0.542 121.114 120.570 0.003 0.000 2.208 94 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 94 I C 2.085 178.199 176.117 -0.006 0.000 1.097 94 I CA 1.642 62.934 61.300 -0.012 0.000 1.363 94 I CB -0.552 37.422 38.000 -0.043 0.000 1.051 94 I HN 0.285 nan 8.210 nan 0.000 0.413 95 G N -0.297 108.494 108.800 -0.015 0.000 3.284 95 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.236 95 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.236 95 G C 1.224 176.216 174.900 0.154 0.000 1.158 95 G CA -0.104 45.022 45.100 0.044 0.000 0.774 95 G HN 0.408 nan 8.290 nan 0.000 0.545 96 E N 0.636 120.905 120.200 0.115 0.000 2.058 96 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 96 E C 2.298 178.961 176.600 0.106 0.000 0.997 96 E CA 1.622 58.092 56.400 0.116 0.000 0.801 96 E CB -0.081 29.668 29.700 0.082 0.000 0.746 96 E HN 0.325 nan 8.360 nan 0.000 0.450 97 S N -0.106 115.654 115.700 0.100 0.000 2.387 97 S HA -0.097 4.373 4.470 -0.000 0.000 0.226 97 S C 1.459 176.118 174.600 0.099 0.000 1.026 97 S CA 0.857 59.105 58.200 0.081 0.000 0.972 97 S CB -0.444 62.798 63.200 0.069 0.000 0.814 97 S HN 0.417 nan 8.310 nan 0.000 0.477 98 F N 2.526 122.478 119.950 0.003 0.000 2.095 98 F HA -0.142 4.385 4.527 -0.001 0.000 0.298 98 F C 1.819 177.623 175.800 0.007 0.000 1.104 98 F CA 1.386 59.382 58.000 -0.006 0.000 1.232 98 F CB -0.406 38.579 39.000 -0.025 0.000 0.987 98 F HN 0.110 nan 8.300 nan 0.000 0.475 99 I N 0.024 120.595 120.570 0.003 0.000 2.226 99 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 99 I C 2.072 178.133 176.117 -0.095 0.000 1.100 99 I CA 0.944 62.201 61.300 -0.072 0.000 1.374 99 I CB -1.317 36.762 38.000 0.131 0.000 1.057 99 I HN 0.500 nan 8.210 nan 0.000 0.413 100 G N 2.071 110.850 108.800 -0.035 0.000 2.611 100 G HA2 -0.414 3.545 3.960 -0.000 0.000 0.301 100 G HA3 -0.414 3.545 3.960 -0.000 0.000 0.301 100 G C 0.396 175.291 174.900 -0.009 0.000 1.233 100 G CA 0.620 45.703 45.100 -0.030 0.000 0.993 100 G HN 0.556 nan 8.290 nan 0.000 0.553 101 N N 1.675 120.364 118.700 -0.018 0.000 2.320 101 N HA 0.234 4.973 4.740 -0.000 0.000 0.237 101 N C -0.406 175.103 175.510 -0.001 0.000 1.129 101 N CA 0.511 53.559 53.050 -0.003 0.000 0.854 101 N CB 0.243 38.727 38.487 -0.006 0.000 1.083 101 N HN 0.538 nan 8.380 nan 0.000 0.504 102 D N 0.423 120.818 120.400 -0.008 0.000 2.326 102 D HA 0.299 4.939 4.640 -0.000 0.000 0.251 102 D C 0.557 176.885 176.300 0.047 0.000 1.023 102 D CA -0.540 53.460 54.000 -0.000 0.000 0.966 102 D CB 2.067 42.840 40.800 -0.045 0.000 1.156 102 D HN 0.021 nan 8.370 nan 0.000 0.494 103 L N 0.706 121.966 121.223 0.062 0.000 2.482 103 L HA 0.104 4.443 4.340 -0.000 0.000 0.273 103 L C 1.007 177.960 176.870 0.139 0.000 1.228 103 L CA 0.432 55.339 54.840 0.111 0.000 0.827 103 L CB 0.256 42.374 42.059 0.099 0.000 1.099 103 L HN 0.459 nan 8.230 nan 0.000 0.494 104 S N 0.253 116.082 115.700 0.214 0.000 2.671 104 S HA 0.922 5.391 4.470 -0.000 0.000 0.277 104 S C -1.061 173.682 174.600 0.238 0.000 1.165 104 S CA -0.495 57.854 58.200 0.248 0.000 0.822 104 S CB 2.186 65.597 63.200 0.352 0.000 1.150 104 S HN 0.860 nan 8.310 nan 0.000 0.479 105 A N 0.300 123.214 122.820 0.157 0.000 2.520 105 A HA 0.792 5.111 4.320 -0.000 0.000 0.298 105 A C -1.685 175.913 177.584 0.024 0.000 1.051 105 A CA -0.628 51.349 52.037 -0.102 0.000 0.690 105 A CB 1.566 20.297 19.000 -0.449 0.000 1.281 105 A HN 1.465 nan 8.150 nan 0.000 0.402 106 L N 2.517 123.783 121.223 0.072 0.000 2.356 106 L HA 0.845 5.185 4.340 -0.000 0.000 0.277 106 L C -1.253 175.695 176.870 0.129 0.000 0.996 106 L CA -0.592 54.339 54.840 0.152 0.000 0.822 106 L CB 1.771 44.041 42.059 0.351 0.000 1.256 106 L HN 0.810 nan 8.230 nan 0.000 0.413 107 V N 6.076 126.037 119.914 0.078 0.000 2.680 107 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 107 V C -0.527 175.659 176.094 0.152 0.000 1.052 107 V CA -0.752 61.611 62.300 0.105 0.000 0.908 107 V CB 2.129 33.991 31.823 0.066 0.000 1.001 107 V HN 0.760 nan 8.190 nan 0.000 0.431 108 L N 5.653 127.003 121.223 0.212 0.000 2.349 108 L HA 0.394 4.734 4.340 -0.000 0.000 0.275 108 L C 1.803 178.767 176.870 0.157 0.000 1.115 108 L CA 0.409 55.365 54.840 0.194 0.000 0.820 108 L CB 1.066 43.275 42.059 0.249 0.000 1.135 108 L HN 0.838 nan 8.230 nan 0.000 0.445 109 G N 1.357 110.222 108.800 0.108 0.000 2.450 109 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.220 109 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.220 109 G C 0.856 175.825 174.900 0.115 0.000 1.130 109 G CA 0.812 45.966 45.100 0.090 0.000 0.760 109 G HN 0.873 nan 8.290 nan 0.000 0.557 110 D N -0.623 119.837 120.400 0.099 0.000 2.363 110 D HA 0.030 4.669 4.640 -0.000 0.000 0.214 110 D C 0.254 176.554 176.300 -0.001 0.000 1.093 110 D CA -0.437 53.595 54.000 0.054 0.000 0.837 110 D CB -0.634 40.188 40.800 0.037 0.000 0.948 110 D HN 0.207 nan 8.370 nan 0.000 0.507 111 N N 0.580 119.314 118.700 0.057 0.000 2.456 111 N HA 0.376 5.116 4.740 -0.000 0.000 0.288 111 N C -1.111 174.374 175.510 -0.042 0.000 1.059 111 N CA -0.561 52.475 53.050 -0.023 0.000 0.946 111 N CB 2.074 40.678 38.487 0.194 0.000 1.150 111 N HN 0.091 nan 8.380 nan 0.000 0.479 112 L N 3.557 124.615 121.223 -0.275 0.000 2.372 112 L HA 0.438 4.777 4.340 -0.000 0.000 0.274 112 L C -1.545 175.158 176.870 -0.278 0.000 0.988 112 L CA -0.675 54.065 54.840 -0.167 0.000 0.833 112 L CB 0.652 42.529 42.059 -0.302 0.000 1.236 112 L HN 0.508 nan 8.230 nan 0.000 0.410 113 Y N 4.073 124.388 120.300 0.025 0.000 2.420 113 Y HA 0.582 5.131 4.550 -0.001 0.000 0.334 113 Y C -0.873 174.937 175.900 -0.150 0.000 1.094 113 Y CA -0.383 57.602 58.100 -0.192 0.000 1.126 113 Y CB 1.839 39.989 38.460 -0.516 0.000 1.217 113 Y HN 0.466 nan 8.280 nan 0.000 0.462 114 Y N 0.441 120.646 120.300 -0.159 0.000 2.474 114 Y HA 0.648 5.198 4.550 -0.001 0.000 0.326 114 Y C -0.419 175.578 175.900 0.162 0.000 1.160 114 Y CA -0.612 57.492 58.100 0.006 0.000 1.056 114 Y CB 1.957 40.543 38.460 0.210 0.000 1.330 114 Y HN 0.788 nan 8.280 nan 0.000 0.447 115 G N 2.285 110.900 108.800 -0.309 0.000 2.313 115 G HA2 0.220 4.180 3.960 -0.000 0.000 0.296 115 G HA3 0.220 4.180 3.960 -0.000 0.000 0.296 115 G C -2.188 172.685 174.900 -0.045 0.000 1.356 115 G CA -1.134 43.942 45.100 -0.039 0.000 0.833 115 G HN 0.908 nan 8.290 nan 0.000 0.552 116 H N 0.423 119.409 119.070 -0.141 0.000 2.848 116 H HA 0.452 5.008 4.556 -0.000 0.000 0.317 116 H C 0.425 175.777 175.328 0.040 0.000 1.046 116 H CA 1.465 57.477 56.048 -0.061 0.000 1.470 116 H CB 0.579 30.292 29.762 -0.081 0.000 1.483 116 H HN 0.561 nan 8.280 nan 0.000 0.548 117 D N 3.199 123.340 120.400 -0.432 0.000 2.981 117 D HA -0.267 4.373 4.640 -0.000 0.000 0.223 117 D C 0.664 177.068 176.300 0.174 0.000 1.151 117 D CA 0.945 54.813 54.000 -0.220 0.000 0.827 117 D CB -1.829 38.745 40.800 -0.376 0.000 1.101 117 D HN 0.509 nan 8.370 nan 0.000 0.426 118 F N 0.613 120.647 119.950 0.139 0.000 2.171 118 F HA -0.140 4.386 4.527 -0.000 0.000 0.300 118 F C 2.305 178.099 175.800 -0.011 0.000 1.090 118 F CA 2.072 60.114 58.000 0.070 0.000 1.293 118 F CB -0.301 38.724 39.000 0.041 0.000 1.013 118 F HN 0.236 nan 8.300 nan 0.000 0.486 119 H N 0.244 119.268 119.070 -0.077 0.000 2.319 119 H HA -0.149 4.407 4.556 -0.001 0.000 0.299 119 H C 2.008 177.216 175.328 -0.200 0.000 1.092 119 H CA 2.493 58.427 56.048 -0.189 0.000 1.302 119 H CB -0.245 29.455 29.762 -0.104 0.000 1.373 119 H HN 0.302 nan 8.280 nan 0.000 0.497 120 E N -0.344 119.761 120.200 -0.158 0.000 2.106 120 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 120 E C 2.208 178.688 176.600 -0.200 0.000 0.984 120 E CA 0.892 57.171 56.400 -0.202 0.000 0.806 120 E CB -0.287 29.354 29.700 -0.100 0.000 0.750 120 E HN 0.336 nan 8.360 nan 0.000 0.458 121 L N 0.494 121.618 121.223 -0.165 0.000 1.989 121 L HA -0.174 4.165 4.340 -0.000 0.000 0.211 121 L C 1.899 178.574 176.870 -0.326 0.000 1.071 121 L CA 1.652 56.384 54.840 -0.179 0.000 0.749 121 L CB -0.442 41.511 42.059 -0.178 0.000 0.890 121 L HN 0.158 nan 8.230 nan 0.000 0.431 122 L N -0.843 120.066 121.223 -0.523 0.000 1.989 122 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 122 L C 2.566 179.196 176.870 -0.400 0.000 1.071 122 L CA 1.496 56.035 54.840 -0.501 0.000 0.749 122 L CB -1.588 40.145 42.059 -0.543 0.000 0.890 122 L HN 0.466 nan 8.230 nan 0.000 0.431 123 G N -0.882 107.691 108.800 -0.379 0.000 2.446 123 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 123 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 123 G C 1.734 176.474 174.900 -0.266 0.000 1.168 123 G CA 1.047 45.956 45.100 -0.320 0.000 0.771 123 G HN 0.362 nan 8.290 nan 0.000 0.551 124 S N 0.909 116.459 115.700 -0.249 0.000 2.370 124 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 124 S C 2.735 177.176 174.600 -0.264 0.000 1.033 124 S CA 1.363 59.440 58.200 -0.206 0.000 1.011 124 S CB -0.333 62.777 63.200 -0.149 0.000 0.852 124 S HN 0.613 nan 8.310 nan 0.000 0.457 125 A N 0.443 123.026 122.820 -0.395 0.000 1.898 125 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 125 A C 2.234 179.399 177.584 -0.699 0.000 1.183 125 A CA 1.573 53.247 52.037 -0.604 0.000 0.622 125 A CB -0.902 17.589 19.000 -0.848 0.000 0.824 125 A HN 0.445 nan 8.150 nan 0.000 0.444 126 S N -0.602 114.677 115.700 -0.701 0.000 2.423 126 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 126 S C 1.918 176.446 174.600 -0.121 0.000 1.014 126 S CA 1.509 59.529 58.200 -0.300 0.000 0.965 126 S CB -0.297 62.858 63.200 -0.075 0.000 0.785 126 S HN 0.676 nan 8.310 nan 0.000 0.495 127 Q N 0.165 119.872 119.800 -0.156 0.000 2.451 127 Q HA 0.172 4.512 4.340 -0.000 0.000 0.206 127 Q C 0.540 176.491 176.000 -0.082 0.000 0.947 127 Q CA 0.114 55.862 55.803 -0.093 0.000 0.937 127 Q CB 0.234 28.915 28.738 -0.095 0.000 1.025 127 Q HN 0.375 nan 8.270 nan 0.000 0.511 128 R N 0.795 121.228 120.500 -0.112 0.000 2.694 128 R HA 0.055 4.394 4.340 -0.000 0.000 0.268 128 R C 0.357 176.633 176.300 -0.039 0.000 1.061 128 R CA 0.582 56.632 56.100 -0.084 0.000 1.133 128 R CB 0.429 30.660 30.300 -0.116 0.000 1.020 128 R HN 0.213 nan 8.270 nan 0.000 0.475 129 Q N 0.093 119.881 119.800 -0.020 0.000 2.141 129 Q HA 0.160 4.500 4.340 -0.000 0.000 0.248 129 Q C -0.616 175.396 176.000 0.020 0.000 0.834 129 Q CA -0.049 55.757 55.803 0.005 0.000 1.096 129 Q CB 1.740 30.479 28.738 0.002 0.000 1.189 129 Q HN 0.445 nan 8.270 nan 0.000 0.471 130 T N -1.068 113.495 114.554 0.016 0.000 2.885 130 T HA 0.570 4.920 4.350 -0.000 0.000 0.322 130 T C -0.158 174.563 174.700 0.035 0.000 1.387 130 T CA 0.476 62.600 62.100 0.039 0.000 1.041 130 T CB 1.382 70.267 68.868 0.029 0.000 1.287 130 T HN 0.498 nan 8.240 nan 0.000 0.491 131 G N 1.664 110.527 108.800 0.106 0.000 2.601 131 G HA2 0.313 4.273 3.960 -0.000 0.000 0.252 131 G HA3 0.313 4.273 3.960 -0.000 0.000 0.252 131 G C -0.049 174.775 174.900 -0.128 0.000 1.294 131 G CA -0.044 45.129 45.100 0.122 0.000 0.912 131 G HN 1.659 nan 8.290 nan 0.000 0.574 132 A N -1.159 121.412 122.820 -0.414 0.000 2.401 132 A HA 0.895 5.214 4.320 -0.000 0.000 0.310 132 A C -0.064 177.286 177.584 -0.389 0.000 1.075 132 A CA 0.663 52.320 52.037 -0.633 0.000 0.746 132 A CB 1.857 20.142 19.000 -1.191 0.000 1.277 132 A HN 1.840 nan 8.150 nan 0.000 0.425 133 S N -0.014 115.464 115.700 -0.369 0.000 2.532 133 S HA 0.719 5.189 4.470 -0.000 0.000 0.299 133 S C -0.430 173.920 174.600 -0.417 0.000 1.105 133 S CA -0.377 57.597 58.200 -0.375 0.000 1.018 133 S CB 1.448 64.416 63.200 -0.387 0.000 1.021 133 S HN 1.760 nan 8.310 nan 0.000 0.483 134 V N -0.097 119.476 119.914 -0.568 0.000 3.159 134 V HA 0.842 4.962 4.120 -0.000 0.000 0.308 134 V C -1.826 173.783 176.094 -0.808 0.000 1.190 134 V CA -1.101 60.904 62.300 -0.492 0.000 1.037 134 V CB 1.529 33.281 31.823 -0.118 0.000 1.060 134 V HN 0.679 nan 8.190 nan 0.000 0.437 135 F N 1.147 121.033 119.950 -0.108 0.000 2.507 135 F HA 0.902 5.428 4.527 -0.000 0.000 0.325 135 F C 0.526 176.296 175.800 -0.049 0.000 1.116 135 F CA -0.333 57.618 58.000 -0.081 0.000 0.930 135 F CB 2.137 41.053 39.000 -0.141 0.000 1.146 135 F HN 0.914 nan 8.300 nan 0.000 0.447 136 A N 3.074 126.029 122.820 0.224 0.000 2.317 136 A HA 0.712 5.031 4.320 -0.000 0.000 0.327 136 A C -2.063 175.811 177.584 0.484 0.000 1.178 136 A CA -0.602 51.625 52.037 0.316 0.000 0.817 136 A CB 0.717 19.954 19.000 0.395 0.000 1.189 136 A HN 0.768 nan 8.150 nan 0.000 0.489 137 Y N 2.312 122.793 120.300 0.301 0.000 2.386 137 Y HA 0.313 4.863 4.550 -0.001 0.000 0.334 137 Y C -0.037 175.971 175.900 0.180 0.000 1.002 137 Y CA -0.598 57.672 58.100 0.283 0.000 1.068 137 Y CB 1.201 39.744 38.460 0.138 0.000 1.203 137 Y HN 0.831 nan 8.280 nan 0.000 0.443 138 H N 5.777 124.656 119.070 -0.318 0.000 3.004 138 H HA 0.407 4.963 4.556 -0.000 0.000 0.316 138 H C -0.780 174.384 175.328 -0.273 0.000 1.014 138 H CA 1.091 56.770 56.048 -0.615 0.000 1.454 138 H CB 0.445 29.836 29.762 -0.618 0.000 1.472 138 H HN 0.619 nan 8.280 nan 0.000 0.571 139 V N 3.462 123.226 119.914 -0.250 0.000 3.040 139 V HA 0.178 4.297 4.120 -0.000 0.000 0.312 139 V C 0.662 176.734 176.094 -0.037 0.000 1.115 139 V CA -1.007 61.319 62.300 0.044 0.000 0.998 139 V CB 1.795 33.766 31.823 0.247 0.000 1.042 139 V HN 0.598 nan 8.190 nan 0.000 0.433 140 L N 0.669 121.932 121.223 0.068 0.000 2.156 140 L HA 0.348 4.687 4.340 -0.000 0.000 0.208 140 L C 0.726 177.617 176.870 0.035 0.000 1.095 140 L CA 1.868 56.737 54.840 0.048 0.000 0.770 140 L CB -0.367 41.727 42.059 0.058 0.000 0.914 140 L HN 0.881 nan 8.230 nan 0.000 0.439 141 D N -0.062 120.381 120.400 0.072 0.000 2.607 141 D HA 0.232 4.872 4.640 -0.000 0.000 0.318 141 D C -1.817 174.532 176.300 0.081 0.000 1.212 141 D CA -1.381 52.648 54.000 0.049 0.000 0.861 141 D CB 0.692 41.504 40.800 0.019 0.000 1.064 141 D HN 0.197 nan 8.370 nan 0.000 0.500 142 P HA -0.170 nan 4.420 nan 0.000 0.222 142 P C 1.247 178.604 177.300 0.095 0.000 1.147 142 P CA 0.919 64.104 63.100 0.140 0.000 0.790 142 P CB 0.453 32.193 31.700 0.066 0.000 0.780 143 E N 1.309 121.522 120.200 0.020 0.000 2.267 143 E HA -0.189 4.160 4.350 -0.000 0.000 0.197 143 E C 1.619 178.173 176.600 -0.077 0.000 0.998 143 E CA 0.945 57.338 56.400 -0.012 0.000 0.830 143 E CB -0.838 28.849 29.700 -0.023 0.000 0.751 143 E HN 0.356 nan 8.360 nan 0.000 0.491 144 R N -0.557 119.822 120.500 -0.203 0.000 2.299 144 R HA 0.139 4.478 4.340 -0.000 0.000 0.197 144 R C 0.209 176.160 176.300 -0.582 0.000 0.971 144 R CA 0.445 56.254 56.100 -0.485 0.000 1.030 144 R CB 0.065 29.892 30.300 -0.788 0.000 0.932 144 R HN 0.221 nan 8.270 nan 0.000 0.477 145 Y N -1.200 119.164 120.300 0.106 0.000 2.665 145 Y HA 0.437 4.987 4.550 -0.001 0.000 0.336 145 Y C 0.865 176.841 175.900 0.126 0.000 1.085 145 Y CA -1.540 56.650 58.100 0.150 0.000 1.096 145 Y CB 0.826 39.429 38.460 0.238 0.000 1.301 145 Y HN -0.124 nan 8.280 nan 0.000 0.493 146 G N 0.625 109.628 108.800 0.339 0.000 2.380 146 G HA2 0.402 4.362 3.960 -0.000 0.000 0.242 146 G HA3 0.402 4.362 3.960 -0.000 0.000 0.242 146 G C -1.136 173.882 174.900 0.197 0.000 1.298 146 G CA -0.115 45.116 45.100 0.218 0.000 0.878 146 G HN 0.326 nan 8.290 nan 0.000 0.542 147 V N 3.006 122.999 119.914 0.131 0.000 2.540 147 V HA 0.445 4.565 4.120 -0.000 0.000 0.302 147 V C -0.044 176.071 176.094 0.036 0.000 1.035 147 V CA -0.865 61.499 62.300 0.106 0.000 0.873 147 V CB 1.620 33.499 31.823 0.093 0.000 0.992 147 V HN 0.614 nan 8.190 nan 0.000 0.428 148 V N 4.625 124.537 119.914 -0.003 0.000 2.483 148 V HA 0.591 4.711 4.120 -0.000 0.000 0.295 148 V C -0.204 175.703 176.094 -0.313 0.000 1.035 148 V CA -0.159 62.025 62.300 -0.192 0.000 0.896 148 V CB 1.718 33.367 31.823 -0.290 0.000 0.986 148 V HN 1.037 nan 8.190 nan 0.000 0.447 149 E N 4.849 124.829 120.200 -0.365 0.000 2.191 149 E HA 0.525 4.874 4.350 -0.000 0.000 0.274 149 E C -1.712 174.589 176.600 -0.499 0.000 0.948 149 E CA -0.586 55.642 56.400 -0.287 0.000 0.802 149 E CB 1.527 31.169 29.700 -0.097 0.000 1.137 149 E HN 0.617 nan 8.360 nan 0.000 0.397 150 F N 2.006 121.964 119.950 0.015 0.000 2.522 150 F HA 0.226 4.753 4.527 -0.000 0.000 0.324 150 F C 0.510 176.311 175.800 0.002 0.000 1.077 150 F CA -0.927 57.066 58.000 -0.012 0.000 0.944 150 F CB 1.179 40.147 39.000 -0.053 0.000 1.175 150 F HN 0.469 nan 8.300 nan 0.000 0.468 151 D N 0.307 120.819 120.400 0.187 0.000 2.447 151 D HA 0.063 4.703 4.640 -0.000 0.000 0.265 151 D C 0.779 177.138 176.300 0.099 0.000 1.250 151 D CA -0.301 53.765 54.000 0.110 0.000 1.046 151 D CB 0.493 41.335 40.800 0.070 0.000 1.095 151 D HN 0.327 nan 8.370 nan 0.000 0.555 152 Q N -0.400 119.438 119.800 0.063 0.000 2.226 152 Q HA 0.014 4.353 4.340 -0.000 0.000 0.204 152 Q C 1.940 177.956 176.000 0.025 0.000 0.975 152 Q CA 1.615 57.444 55.803 0.043 0.000 0.866 152 Q CB -0.657 28.101 28.738 0.033 0.000 0.915 152 Q HN 0.781 nan 8.270 nan 0.000 0.440 153 G N -0.890 107.927 108.800 0.027 0.000 2.920 153 G HA2 0.226 4.185 3.960 -0.000 0.000 0.208 153 G HA3 0.226 4.185 3.960 -0.000 0.000 0.208 153 G C 0.899 175.796 174.900 -0.006 0.000 1.159 153 G CA 0.500 45.605 45.100 0.009 0.000 0.784 153 G HN 0.478 nan 8.290 nan 0.000 0.535 154 G N -0.418 108.383 108.800 0.003 0.000 2.176 154 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 154 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 154 G C 0.340 175.271 174.900 0.051 0.000 0.986 154 G CA 0.297 45.352 45.100 -0.074 0.000 0.643 154 G HN 0.691 nan 8.290 nan 0.000 0.522 155 K N 1.106 121.587 120.400 0.135 0.000 2.234 155 K HA 0.689 5.009 4.320 -0.000 0.000 0.282 155 K C 0.757 177.505 176.600 0.247 0.000 1.039 155 K CA 0.076 56.466 56.287 0.171 0.000 0.928 155 K CB 0.797 33.345 32.500 0.081 0.000 1.039 155 K HN 0.607 nan 8.250 nan 0.000 0.470 156 A N 5.105 128.050 122.820 0.208 0.000 2.488 156 A HA 0.188 4.508 4.320 -0.000 0.000 0.249 156 A C 0.916 178.468 177.584 -0.053 0.000 1.083 156 A CA -0.170 51.830 52.037 -0.063 0.000 0.768 156 A CB -0.389 18.542 19.000 -0.116 0.000 1.017 156 A HN 0.922 nan 8.150 nan 0.000 0.496 157 I N 0.101 120.612 120.570 -0.099 0.000 4.471 157 I HA 0.285 4.455 4.170 -0.000 0.000 0.326 157 I C 0.471 176.555 176.117 -0.055 0.000 1.300 157 I CA 0.444 61.716 61.300 -0.047 0.000 1.237 157 I CB 0.239 38.230 38.000 -0.014 0.000 1.195 157 I HN 0.545 nan 8.210 nan 0.000 0.427 158 S N 0.972 116.617 115.700 -0.092 0.000 2.570 158 S HA 0.774 5.244 4.470 -0.000 0.000 0.270 158 S C -1.219 173.337 174.600 -0.074 0.000 1.149 158 S CA -0.705 57.459 58.200 -0.060 0.000 0.837 158 S CB 2.303 65.482 63.200 -0.036 0.000 1.124 158 S HN 0.220 nan 8.310 nan 0.000 0.465 159 L N 1.098 122.301 121.223 -0.033 0.000 2.410 159 L HA 0.688 5.028 4.340 -0.000 0.000 0.270 159 L C -0.706 176.171 176.870 0.011 0.000 0.983 159 L CA -0.436 54.397 54.840 -0.012 0.000 0.822 159 L CB 2.222 44.285 42.059 0.007 0.000 1.285 159 L HN 0.804 nan 8.230 nan 0.000 0.409 160 E N 1.493 121.709 120.200 0.026 0.000 2.292 160 E HA 0.296 4.646 4.350 -0.000 0.000 0.272 160 E C -1.489 175.145 176.600 0.056 0.000 0.881 160 E CA -0.866 55.554 56.400 0.034 0.000 0.754 160 E CB 3.154 32.870 29.700 0.027 0.000 1.201 160 E HN 0.380 nan 8.360 nan 0.000 0.425 161 E N 2.671 122.903 120.200 0.054 0.000 2.167 161 E HA 0.104 4.454 4.350 -0.000 0.000 0.284 161 E C -1.006 175.628 176.600 0.056 0.000 1.016 161 E CA -0.247 56.195 56.400 0.070 0.000 0.817 161 E CB 0.339 30.077 29.700 0.064 0.000 1.080 161 E HN 0.386 nan 8.360 nan 0.000 0.397 162 K N 3.810 124.250 120.400 0.067 0.000 3.490 162 K HA -0.150 4.170 4.320 -0.000 0.000 0.273 162 K C -2.206 174.407 176.600 0.022 0.000 0.916 162 K CA 0.591 56.898 56.287 0.033 0.000 0.718 162 K CB -1.311 31.195 32.500 0.010 0.000 1.477 162 K HN 0.545 nan 8.250 nan 0.000 0.452 163 P HA -0.035 nan 4.420 nan 0.000 0.271 163 P C 0.960 178.267 177.300 0.013 0.000 1.216 163 P CA -0.027 63.086 63.100 0.021 0.000 0.771 163 P CB 0.788 32.504 31.700 0.027 0.000 0.864 164 L N 1.625 122.853 121.223 0.008 0.000 2.191 164 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 164 L C 1.018 177.892 176.870 0.007 0.000 1.103 164 L CA 1.640 56.482 54.840 0.003 0.000 0.769 164 L CB -0.331 41.730 42.059 0.003 0.000 0.908 164 L HN 0.466 nan 8.230 nan 0.000 0.438 165 E N 0.057 120.264 120.200 0.012 0.000 2.795 165 E HA 0.251 4.601 4.350 -0.000 0.000 0.226 165 E C -2.299 174.313 176.600 0.021 0.000 1.088 165 E CA -1.865 54.544 56.400 0.015 0.000 0.812 165 E CB 0.969 30.677 29.700 0.015 0.000 1.328 165 E HN 0.050 nan 8.360 nan 0.000 0.410 166 P HA 0.010 nan 4.420 nan 0.000 0.268 166 P C 0.188 177.510 177.300 0.036 0.000 1.205 166 P CA -0.049 63.071 63.100 0.033 0.000 0.771 166 P CB 0.894 32.616 31.700 0.036 0.000 0.858 167 K N 0.393 120.816 120.400 0.040 0.000 2.418 167 K HA 0.082 4.402 4.320 -0.000 0.000 0.195 167 K C 0.810 177.453 176.600 0.073 0.000 1.035 167 K CA 0.497 56.811 56.287 0.046 0.000 1.003 167 K CB 0.104 32.623 32.500 0.032 0.000 0.793 167 K HN 0.655 nan 8.250 nan 0.000 0.494 168 S N -1.278 114.472 115.700 0.084 0.000 2.672 168 S HA 0.266 4.735 4.470 -0.000 0.000 0.271 168 S C -0.620 174.017 174.600 0.062 0.000 1.171 168 S CA -1.061 57.220 58.200 0.135 0.000 0.817 168 S CB 0.845 64.197 63.200 0.253 0.000 1.150 168 S HN -0.053 nan 8.310 nan 0.000 0.478 169 N N 0.035 118.719 118.700 -0.028 0.000 2.279 169 N HA 0.224 4.963 4.740 -0.000 0.000 0.226 169 N C -1.450 173.780 175.510 -0.468 0.000 1.126 169 N CA 0.189 53.043 53.050 -0.327 0.000 0.846 169 N CB -0.076 38.011 38.487 -0.666 0.000 1.050 169 N HN 0.535 nan 8.380 nan 0.000 0.502 170 Y N 0.924 121.240 120.300 0.028 0.000 2.385 170 Y HA 0.457 5.007 4.550 -0.001 0.000 0.341 170 Y C 0.513 176.489 175.900 0.127 0.000 0.965 170 Y CA -0.894 57.283 58.100 0.128 0.000 1.180 170 Y CB 1.005 39.645 38.460 0.300 0.000 1.139 170 Y HN -0.054 nan 8.280 nan 0.000 0.502 171 A N 3.178 126.139 122.820 0.235 0.000 2.327 171 A HA 0.586 4.905 4.320 -0.000 0.000 0.283 171 A C -0.584 177.059 177.584 0.098 0.000 1.127 171 A CA -0.633 51.525 52.037 0.203 0.000 0.810 171 A CB 0.380 19.523 19.000 0.238 0.000 1.066 171 A HN 0.540 nan 8.150 nan 0.000 0.492 172 V N 3.387 123.344 119.914 0.071 0.000 2.389 172 V HA 0.290 4.409 4.120 -0.000 0.000 0.264 172 V C 1.167 177.159 176.094 -0.170 0.000 1.049 172 V CA 0.130 62.433 62.300 0.004 0.000 0.932 172 V CB 0.362 32.251 31.823 0.111 0.000 1.011 172 V HN 1.105 nan 8.190 nan 0.000 0.475 173 T N 2.014 116.283 114.554 -0.475 0.000 2.726 173 T HA 0.290 4.640 4.350 -0.000 0.000 0.294 173 T C 1.086 175.525 174.700 -0.436 0.000 1.013 173 T CA 0.078 61.623 62.100 -0.924 0.000 0.996 173 T CB 1.161 69.191 68.868 -1.396 0.000 1.016 173 T HN 0.796 nan 8.240 nan 0.000 0.529 174 G N 0.430 109.134 108.800 -0.161 0.000 3.471 174 G HA2 0.441 4.401 3.960 -0.000 0.000 0.254 174 G HA3 0.441 4.401 3.960 -0.000 0.000 0.254 174 G C -0.542 174.230 174.900 -0.214 0.000 1.199 174 G CA -0.312 44.766 45.100 -0.037 0.000 1.683 174 G HN 0.672 nan 8.290 nan 0.000 0.625 175 L N 0.356 121.163 121.223 -0.694 0.000 2.476 175 L HA 0.689 5.028 4.340 -0.000 0.000 0.269 175 L C -1.902 174.590 176.870 -0.631 0.000 0.965 175 L CA -1.603 52.944 54.840 -0.490 0.000 0.845 175 L CB 1.384 43.262 42.059 -0.302 0.000 1.259 175 L HN 0.167 nan 8.230 nan 0.000 0.403 176 Y N 4.546 124.773 120.300 -0.122 0.000 2.421 176 Y HA 0.629 5.179 4.550 -0.000 0.000 0.339 176 Y C -1.022 174.543 175.900 -0.559 0.000 0.996 176 Y CA -0.732 57.213 58.100 -0.260 0.000 1.046 176 Y CB 1.788 40.169 38.460 -0.132 0.000 1.226 176 Y HN 0.369 nan 8.280 nan 0.000 0.445 177 F N 2.886 122.602 119.950 -0.390 0.000 2.444 177 F HA 0.601 5.127 4.527 -0.001 0.000 0.342 177 F C -0.782 174.650 175.800 -0.613 0.000 1.121 177 F CA -1.148 56.655 58.000 -0.328 0.000 0.997 177 F CB 0.996 39.886 39.000 -0.184 0.000 1.130 177 F HN 0.362 nan 8.300 nan 0.000 0.454 178 Y N 1.154 121.515 120.300 0.102 0.000 2.512 178 Y HA 0.322 4.872 4.550 -0.000 0.000 0.348 178 Y C -0.014 175.923 175.900 0.063 0.000 0.990 178 Y CA -1.445 56.648 58.100 -0.012 0.000 1.033 178 Y CB 1.464 39.898 38.460 -0.043 0.000 1.259 178 Y HN 0.590 nan 8.280 nan 0.000 0.461 179 D N -0.229 120.320 120.400 0.248 0.000 2.403 179 D HA 0.023 4.663 4.640 -0.000 0.000 0.278 179 D C 0.400 176.812 176.300 0.186 0.000 1.230 179 D CA -0.177 53.939 54.000 0.193 0.000 1.062 179 D CB 0.376 41.277 40.800 0.169 0.000 1.119 179 D HN 0.625 nan 8.370 nan 0.000 0.557 180 Q N -1.249 118.624 119.800 0.121 0.000 2.482 180 Q HA -0.039 4.300 4.340 -0.000 0.000 0.209 180 Q C 1.575 177.600 176.000 0.042 0.000 0.961 180 Q CA 0.453 56.301 55.803 0.074 0.000 0.945 180 Q CB 0.000 28.765 28.738 0.045 0.000 1.012 180 Q HN 0.490 nan 8.270 nan 0.000 0.515 181 Q N -0.389 119.446 119.800 0.059 0.000 2.389 181 Q HA -0.030 4.309 4.340 -0.000 0.000 0.204 181 Q C 2.054 177.976 176.000 -0.130 0.000 0.944 181 Q CA 0.390 56.163 55.803 -0.051 0.000 0.908 181 Q CB 0.266 28.922 28.738 -0.137 0.000 1.002 181 Q HN 0.183 nan 8.270 nan 0.000 0.493 182 V N -0.010 119.844 119.914 -0.101 0.000 2.427 182 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 182 V C 2.010 177.898 176.094 -0.343 0.000 1.051 182 V CA 1.247 63.330 62.300 -0.361 0.000 1.048 182 V CB -0.060 31.260 31.823 -0.837 0.000 0.666 182 V HN 0.160 nan 8.190 nan 0.000 0.456 183 V N 0.718 120.535 119.914 -0.161 0.000 2.255 183 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 183 V C 2.397 178.450 176.094 -0.068 0.000 1.051 183 V CA 2.625 64.896 62.300 -0.049 0.000 1.018 183 V CB -0.845 31.000 31.823 0.036 0.000 0.641 183 V HN 0.601 nan 8.190 nan 0.000 0.445 184 D N -0.269 120.084 120.400 -0.080 0.000 2.144 184 D HA -0.126 4.513 4.640 -0.000 0.000 0.199 184 D C 2.048 178.283 176.300 -0.107 0.000 0.984 184 D CA 1.260 55.213 54.000 -0.078 0.000 0.834 184 D CB -0.229 40.527 40.800 -0.073 0.000 0.955 184 D HN 0.415 nan 8.370 nan 0.000 0.465 185 I N 1.142 121.614 120.570 -0.164 0.000 2.142 185 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 185 I C 2.469 178.501 176.117 -0.141 0.000 1.078 185 I CA 1.206 62.396 61.300 -0.183 0.000 1.343 185 I CB -0.245 37.589 38.000 -0.276 0.000 1.046 185 I HN -0.061 nan 8.210 nan 0.000 0.405 186 A N 0.596 123.325 122.820 -0.152 0.000 1.933 186 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 186 A C 2.361 179.925 177.584 -0.033 0.000 1.175 186 A CA 1.433 53.422 52.037 -0.081 0.000 0.628 186 A CB -0.588 18.395 19.000 -0.028 0.000 0.814 186 A HN 0.332 nan 8.150 nan 0.000 0.444 187 R N -0.450 120.030 120.500 -0.033 0.000 2.096 187 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 187 R C 0.715 177.001 176.300 -0.024 0.000 1.127 187 R CA 1.418 57.507 56.100 -0.018 0.000 0.968 187 R CB -0.251 30.039 30.300 -0.018 0.000 0.861 187 R HN 0.414 nan 8.270 nan 0.000 0.440 188 D N 0.232 120.609 120.400 -0.039 0.000 2.340 188 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 188 D C 0.305 176.586 176.300 -0.032 0.000 1.039 188 D CA 0.330 54.309 54.000 -0.036 0.000 0.866 188 D CB 0.146 40.917 40.800 -0.047 0.000 0.913 188 D HN 0.111 nan 8.370 nan 0.000 0.523 189 L N 0.916 122.121 121.223 -0.031 0.000 2.452 189 L HA 0.149 4.489 4.340 -0.000 0.000 0.267 189 L C 0.809 177.672 176.870 -0.012 0.000 1.188 189 L CA -0.088 54.738 54.840 -0.023 0.000 0.821 189 L CB 0.520 42.567 42.059 -0.020 0.000 1.102 189 L HN -0.337 nan 8.230 nan 0.000 0.470 190 K N 1.741 122.135 120.400 -0.009 0.000 2.208 190 K HA 0.529 4.849 4.320 -0.000 0.000 0.247 190 K C -2.391 174.209 176.600 0.000 0.000 0.953 190 K CA -2.259 54.025 56.287 -0.004 0.000 0.837 190 K CB 1.036 33.533 32.500 -0.005 0.000 1.131 190 K HN 0.182 nan 8.250 nan 0.000 0.431 191 P HA 0.033 nan 4.420 nan 0.000 0.269 191 P C -0.008 177.296 177.300 0.006 0.000 1.209 191 P CA -0.059 63.045 63.100 0.007 0.000 0.776 191 P CB 0.501 32.205 31.700 0.008 0.000 0.876 192 S N 3.040 118.745 115.700 0.009 0.000 2.652 192 S HA 0.311 4.781 4.470 -0.000 0.000 0.267 192 S C -1.643 172.962 174.600 0.008 0.000 1.201 192 S CA -0.827 57.379 58.200 0.009 0.000 0.996 192 S CB -0.562 62.645 63.200 0.013 0.000 1.054 192 S HN 0.249 nan 8.310 nan 0.000 0.561 193 P HA 0.167 nan 4.420 nan 0.000 0.229 193 P C 1.002 178.306 177.300 0.008 0.000 1.160 193 P CA 0.573 63.678 63.100 0.007 0.000 0.777 193 P CB -0.004 31.699 31.700 0.006 0.000 0.814 194 R N -0.835 119.671 120.500 0.010 0.000 2.285 194 R HA 0.115 4.455 4.340 -0.000 0.000 0.213 194 R C 1.322 177.628 176.300 0.011 0.000 1.068 194 R CA 0.855 56.961 56.100 0.011 0.000 1.004 194 R CB -0.772 29.537 30.300 0.015 0.000 0.873 194 R HN 0.177 nan 8.270 nan 0.000 0.467 195 G N 0.652 109.458 108.800 0.010 0.000 2.147 195 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 195 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 195 G C -0.409 174.500 174.900 0.014 0.000 1.005 195 G CA 0.077 45.183 45.100 0.011 0.000 0.713 195 G HN 0.255 nan 8.290 nan 0.000 0.515 196 E N -0.702 119.508 120.200 0.016 0.000 2.299 196 E HA 0.583 4.932 4.350 -0.000 0.000 0.265 196 E C 0.169 176.780 176.600 0.018 0.000 0.911 196 E CA -1.002 55.410 56.400 0.019 0.000 0.789 196 E CB 1.420 31.135 29.700 0.025 0.000 1.246 196 E HN 0.212 nan 8.360 nan 0.000 0.427 197 L N 2.267 123.502 121.223 0.020 0.000 2.295 197 L HA 0.172 4.512 4.340 -0.000 0.000 0.288 197 L C 0.490 177.374 176.870 0.023 0.000 1.079 197 L CA -0.232 54.619 54.840 0.019 0.000 0.830 197 L CB 0.166 42.238 42.059 0.021 0.000 1.200 197 L HN 0.118 nan 8.230 nan 0.000 0.438 198 E N 2.615 122.825 120.200 0.017 0.000 2.249 198 E HA 0.073 4.423 4.350 -0.000 0.000 0.280 198 E C 0.798 177.401 176.600 0.005 0.000 1.016 198 E CA -0.426 55.987 56.400 0.021 0.000 0.830 198 E CB 2.542 32.257 29.700 0.025 0.000 1.081 198 E HN 0.446 nan 8.360 nan 0.000 0.395 199 I N 2.677 123.242 120.570 -0.008 0.000 2.315 199 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 199 I C 1.868 177.967 176.117 -0.031 0.000 1.117 199 I CA 1.659 62.911 61.300 -0.080 0.000 1.404 199 I CB -0.101 37.737 38.000 -0.269 0.000 1.071 199 I HN 0.459 nan 8.210 nan 0.000 0.419 200 T N 0.261 114.829 114.554 0.025 0.000 2.881 200 T HA -0.143 4.206 4.350 -0.000 0.000 0.270 200 T C 1.478 176.202 174.700 0.040 0.000 1.068 200 T CA 1.530 63.664 62.100 0.056 0.000 1.131 200 T CB -0.311 68.600 68.868 0.072 0.000 0.871 200 T HN 0.354 nan 8.240 nan 0.000 0.479 201 D N 0.664 121.075 120.400 0.020 0.000 2.149 201 D HA -0.012 4.627 4.640 -0.000 0.000 0.201 201 D C 2.277 178.579 176.300 0.003 0.000 0.972 201 D CA 0.461 54.466 54.000 0.008 0.000 0.835 201 D CB -0.486 40.311 40.800 -0.004 0.000 0.966 201 D HN 0.188 nan 8.370 nan 0.000 0.476 202 V N 1.876 121.784 119.914 -0.011 0.000 2.255 202 V HA -0.276 3.843 4.120 -0.000 0.000 0.247 202 V C 2.072 178.250 176.094 0.140 0.000 1.051 202 V CA 1.686 63.974 62.300 -0.019 0.000 1.018 202 V CB -0.527 31.217 31.823 -0.132 0.000 0.641 202 V HN 0.182 nan 8.190 nan 0.000 0.445 203 N N 0.072 118.866 118.700 0.156 0.000 2.104 203 N HA -0.201 4.538 4.740 -0.000 0.000 0.190 203 N C 1.976 177.586 175.510 0.166 0.000 1.024 203 N CA 1.571 54.746 53.050 0.209 0.000 0.853 203 N CB -0.499 38.079 38.487 0.152 0.000 1.008 203 N HN 0.443 nan 8.380 nan 0.000 0.424 204 R N 0.702 121.257 120.500 0.092 0.000 2.148 204 R HA 0.046 4.386 4.340 -0.000 0.000 0.227 204 R C 1.962 178.288 176.300 0.044 0.000 1.103 204 R CA 0.978 57.112 56.100 0.056 0.000 0.983 204 R CB -0.067 30.250 30.300 0.027 0.000 0.874 204 R HN 0.194 nan 8.270 nan 0.000 0.451 205 A N -0.047 122.789 122.820 0.027 0.000 1.902 205 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 205 A C 1.790 179.340 177.584 -0.057 0.000 1.181 205 A CA 1.129 53.135 52.037 -0.052 0.000 0.623 205 A CB -0.732 18.191 19.000 -0.129 0.000 0.818 205 A HN 0.436 nan 8.150 nan 0.000 0.443 206 Y N -0.908 119.389 120.300 -0.005 0.000 2.181 206 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 206 Y C 2.276 178.176 175.900 0.001 0.000 1.146 206 Y CA 1.475 59.580 58.100 0.009 0.000 1.164 206 Y CB -0.312 38.175 38.460 0.044 0.000 0.982 206 Y HN 0.360 nan 8.280 nan 0.000 0.515 207 L N 0.468 121.783 121.223 0.154 0.000 2.083 207 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 207 L C 1.888 178.784 176.870 0.043 0.000 1.083 207 L CA 1.816 56.703 54.840 0.078 0.000 0.752 207 L CB -0.528 41.560 42.059 0.047 0.000 0.899 207 L HN 0.165 nan 8.230 nan 0.000 0.433 208 E N -0.463 119.753 120.200 0.027 0.000 2.153 208 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 208 E C 1.719 178.318 176.600 -0.002 0.000 0.988 208 E CA 1.082 57.484 56.400 0.004 0.000 0.811 208 E CB -0.039 29.654 29.700 -0.011 0.000 0.746 208 E HN 0.534 nan 8.360 nan 0.000 0.466 209 R N -0.399 120.100 120.500 -0.001 0.000 2.334 209 R HA 0.166 4.505 4.340 -0.000 0.000 0.220 209 R C 0.910 177.222 176.300 0.020 0.000 0.917 209 R CA 0.455 56.552 56.100 -0.004 0.000 1.073 209 R CB 0.482 30.764 30.300 -0.030 0.000 1.056 209 R HN 0.141 nan 8.270 nan 0.000 0.506 210 G N 1.733 110.553 108.800 0.033 0.000 2.198 210 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.260 210 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.260 210 G C 0.290 175.221 174.900 0.052 0.000 1.025 210 G CA 0.202 45.323 45.100 0.035 0.000 0.769 210 G HN 0.478 nan 8.290 nan 0.000 0.507 211 Q N -1.331 118.527 119.800 0.097 0.000 2.141 211 Q HA 0.479 4.819 4.340 -0.000 0.000 0.248 211 Q C -0.037 176.050 176.000 0.145 0.000 0.834 211 Q CA -0.426 55.459 55.803 0.137 0.000 1.096 211 Q CB 1.059 29.920 28.738 0.204 0.000 1.189 211 Q HN 0.393 nan 8.270 nan 0.000 0.471 212 L N 0.751 122.023 121.223 0.080 0.000 2.280 212 L HA 0.451 4.791 4.340 -0.000 0.000 0.287 212 L C -0.585 176.256 176.870 -0.048 0.000 1.023 212 L CA -0.208 54.632 54.840 -0.000 0.000 0.819 212 L CB 1.906 43.984 42.059 0.032 0.000 1.212 212 L HN -0.105 nan 8.230 nan 0.000 0.420 213 S N 4.470 120.102 115.700 -0.114 0.000 2.430 213 S HA 0.573 5.043 4.470 -0.000 0.000 0.289 213 S C -0.652 173.843 174.600 -0.176 0.000 1.143 213 S CA -0.557 57.564 58.200 -0.131 0.000 1.067 213 S CB 0.455 63.554 63.200 -0.169 0.000 0.964 213 S HN 0.452 nan 8.310 nan 0.000 0.485 214 V N 6.519 126.372 119.914 -0.101 0.000 2.311 214 V HA 0.420 4.540 4.120 -0.000 0.000 0.275 214 V C -0.185 175.864 176.094 -0.075 0.000 1.022 214 V CA -0.691 61.559 62.300 -0.083 0.000 0.830 214 V CB 1.213 33.069 31.823 0.055 0.000 1.012 214 V HN 0.776 nan 8.190 nan 0.000 0.452 215 E N 4.255 124.338 120.200 -0.194 0.000 2.216 215 E HA 0.415 4.765 4.350 -0.000 0.000 0.279 215 E C -0.393 176.246 176.600 0.065 0.000 0.997 215 E CA -0.761 55.588 56.400 -0.085 0.000 0.817 215 E CB 2.269 31.896 29.700 -0.121 0.000 1.096 215 E HN 0.355 nan 8.360 nan 0.000 0.393 216 I N 2.996 123.603 120.570 0.062 0.000 2.517 216 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 216 I C 0.692 176.955 176.117 0.245 0.000 1.106 216 I CA 0.033 61.404 61.300 0.117 0.000 1.402 216 I CB -0.119 37.871 38.000 -0.016 0.000 1.399 216 I HN 0.435 nan 8.210 nan 0.000 0.535 217 M N 6.457 126.265 119.600 0.346 0.000 2.069 217 M HA 0.448 4.928 4.480 -0.000 0.000 0.349 217 M C 0.488 177.102 176.300 0.523 0.000 1.194 217 M CA -0.299 55.242 55.300 0.401 0.000 1.081 217 M CB 0.615 33.415 32.600 0.334 0.000 1.500 217 M HN 0.687 nan 8.290 nan 0.000 0.438 218 G N 3.795 112.911 108.800 0.526 0.000 2.634 218 G HA2 0.136 4.096 3.960 -0.000 0.000 0.255 218 G HA3 0.136 4.096 3.960 -0.000 0.000 0.255 218 G C 0.689 175.765 174.900 0.293 0.000 1.205 218 G CA -0.670 44.628 45.100 0.330 0.000 0.884 218 G HN 0.988 nan 8.290 nan 0.000 0.549 219 R N -0.275 120.279 120.500 0.089 0.000 2.241 219 R HA -0.031 4.309 4.340 -0.000 0.000 0.224 219 R C 1.963 178.319 176.300 0.094 0.000 1.101 219 R CA 1.345 57.449 56.100 0.007 0.000 0.995 219 R CB -0.460 29.803 30.300 -0.061 0.000 0.870 219 R HN 0.489 nan 8.270 nan 0.000 0.463 220 G N 0.330 109.167 108.800 0.063 0.000 2.534 220 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 220 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 220 G C -0.040 174.867 174.900 0.011 0.000 1.128 220 G CA -0.054 45.045 45.100 -0.001 0.000 0.784 220 G HN 0.273 nan 8.290 nan 0.000 0.542 221 Y N 0.496 120.947 120.300 0.251 0.000 2.309 221 Y HA 0.475 5.025 4.550 -0.000 0.000 0.327 221 Y C 0.698 176.805 175.900 0.344 0.000 1.172 221 Y CA -0.667 57.592 58.100 0.265 0.000 1.280 221 Y CB 1.243 39.856 38.460 0.254 0.000 1.234 221 Y HN 0.100 nan 8.280 nan 0.000 0.512 222 A N 3.529 126.587 122.820 0.398 0.000 2.289 222 A HA 0.335 4.654 4.320 -0.000 0.000 0.298 222 A C -1.607 175.949 177.584 -0.047 0.000 1.208 222 A CA -0.395 51.741 52.037 0.165 0.000 0.845 222 A CB -0.112 18.847 19.000 -0.068 0.000 1.125 222 A HN 0.804 nan 8.150 nan 0.000 0.517 223 W N 4.826 125.797 121.300 -0.548 0.000 2.424 223 W HA 0.629 5.288 4.660 -0.001 0.000 0.318 223 W C -1.827 174.313 176.519 -0.632 0.000 1.016 223 W CA -0.753 56.072 57.345 -0.865 0.000 1.268 223 W CB 0.786 29.428 29.460 -1.363 0.000 1.297 223 W HN 0.550 nan 8.180 nan 0.000 0.428 224 L N 5.424 126.024 121.223 -1.038 0.000 2.323 224 L HA 0.609 4.949 4.340 -0.000 0.000 0.265 224 L C -0.559 175.730 176.870 -0.968 0.000 1.012 224 L CA -1.108 53.180 54.840 -0.920 0.000 0.820 224 L CB 2.290 43.983 42.059 -0.610 0.000 1.334 224 L HN 0.497 nan 8.230 nan 0.000 0.427 225 D N -2.218 117.746 120.400 -0.727 0.000 2.671 225 D HA 0.330 4.969 4.640 -0.000 0.000 0.232 225 D C 0.015 176.157 176.300 -0.264 0.000 1.114 225 D CA -0.568 53.161 54.000 -0.452 0.000 0.858 225 D CB 1.995 42.568 40.800 -0.379 0.000 1.544 225 D HN 0.524 nan 8.370 nan 0.000 0.471 226 T N -0.899 113.547 114.554 -0.180 0.000 3.287 226 T HA 0.314 4.664 4.350 -0.000 0.000 0.253 226 T C 1.483 176.136 174.700 -0.079 0.000 0.975 226 T CA -0.165 61.863 62.100 -0.121 0.000 0.912 226 T CB -0.188 68.623 68.868 -0.096 0.000 1.071 226 T HN 0.530 nan 8.240 nan 0.000 0.578 227 G N 1.758 110.510 108.800 -0.080 0.000 2.534 227 G HA2 0.140 4.100 3.960 -0.000 0.000 0.217 227 G HA3 0.140 4.100 3.960 -0.000 0.000 0.217 227 G C 0.802 175.630 174.900 -0.120 0.000 1.128 227 G CA 0.790 45.846 45.100 -0.074 0.000 0.784 227 G HN 0.757 nan 8.290 nan 0.000 0.542 228 T N -4.441 110.038 114.554 -0.124 0.000 2.940 228 T HA 0.427 4.776 4.350 -0.000 0.000 0.288 228 T C 0.991 175.621 174.700 -0.116 0.000 1.045 228 T CA -0.691 61.304 62.100 -0.174 0.000 1.018 228 T CB 1.529 70.325 68.868 -0.119 0.000 1.151 228 T HN 0.060 nan 8.240 nan 0.000 0.529 229 H N 0.484 119.539 119.070 -0.025 0.000 2.353 229 H HA -0.032 4.524 4.556 -0.001 0.000 0.300 229 H C 1.586 176.899 175.328 -0.025 0.000 1.090 229 H CA 1.795 57.832 56.048 -0.018 0.000 1.327 229 H CB -0.183 29.574 29.762 -0.009 0.000 1.383 229 H HN 0.655 nan 8.280 nan 0.000 0.508 230 D N 0.124 120.584 120.400 0.099 0.000 2.117 230 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 230 D C 2.353 178.650 176.300 -0.006 0.000 0.982 230 D CA 1.531 55.553 54.000 0.036 0.000 0.828 230 D CB -0.174 40.636 40.800 0.017 0.000 0.967 230 D HN 0.403 nan 8.370 nan 0.000 0.464 231 S N 0.494 116.173 115.700 -0.034 0.000 2.387 231 S HA -0.109 4.360 4.470 -0.000 0.000 0.226 231 S C 2.044 176.594 174.600 -0.083 0.000 1.026 231 S CA 0.373 58.526 58.200 -0.078 0.000 0.972 231 S CB -0.469 62.666 63.200 -0.108 0.000 0.814 231 S HN 0.173 nan 8.310 nan 0.000 0.477 232 L N 0.880 122.073 121.223 -0.050 0.000 2.042 232 L HA 0.101 4.441 4.340 -0.000 0.000 0.210 232 L C 2.232 179.087 176.870 -0.024 0.000 1.076 232 L CA 1.477 56.293 54.840 -0.040 0.000 0.749 232 L CB -0.982 41.079 42.059 0.004 0.000 0.893 232 L HN 0.371 nan 8.230 nan 0.000 0.432 233 L N -0.235 120.988 121.223 -0.001 0.000 2.046 233 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 233 L C 2.479 179.342 176.870 -0.011 0.000 1.077 233 L CA 1.783 56.626 54.840 0.004 0.000 0.747 233 L CB -0.777 41.289 42.059 0.013 0.000 0.896 233 L HN 0.408 nan 8.230 nan 0.000 0.432 234 E N -0.925 119.258 120.200 -0.028 0.000 2.106 234 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 234 E C 2.135 178.711 176.600 -0.041 0.000 0.984 234 E CA 0.974 57.355 56.400 -0.031 0.000 0.806 234 E CB -0.196 29.474 29.700 -0.050 0.000 0.750 234 E HN 0.598 nan 8.360 nan 0.000 0.458 235 A N 1.179 123.944 122.820 -0.092 0.000 1.933 235 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 235 A C 2.404 179.961 177.584 -0.044 0.000 1.175 235 A CA 1.685 53.646 52.037 -0.127 0.000 0.628 235 A CB -0.997 17.878 19.000 -0.209 0.000 0.814 235 A HN 0.358 nan 8.150 nan 0.000 0.444 236 G N -0.852 107.935 108.800 -0.021 0.000 2.402 236 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 236 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 236 G C 1.579 176.456 174.900 -0.039 0.000 1.162 236 G CA 0.967 46.087 45.100 0.032 0.000 0.777 236 G HN 0.631 nan 8.290 nan 0.000 0.539 237 Q N -0.823 118.956 119.800 -0.034 0.000 2.124 237 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 237 Q C 2.157 178.108 176.000 -0.082 0.000 0.977 237 Q CA 1.207 56.963 55.803 -0.078 0.000 0.850 237 Q CB -0.283 28.437 28.738 -0.030 0.000 0.901 237 Q HN 0.535 nan 8.270 nan 0.000 0.429 238 F N 0.957 120.809 119.950 -0.164 0.000 2.113 238 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 238 F C 1.808 177.482 175.800 -0.210 0.000 1.103 238 F CA 1.012 58.914 58.000 -0.164 0.000 1.248 238 F CB 0.018 38.932 39.000 -0.144 0.000 0.999 238 F HN -0.010 nan 8.300 nan 0.000 0.475 239 I N 0.824 121.377 120.570 -0.029 0.000 2.226 239 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 239 I C 2.758 178.685 176.117 -0.317 0.000 1.100 239 I CA 1.454 62.678 61.300 -0.126 0.000 1.374 239 I CB -2.161 35.886 38.000 0.078 0.000 1.057 239 I HN 0.251 nan 8.210 nan 0.000 0.413 240 A N 0.341 122.818 122.820 -0.572 0.000 1.908 240 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 240 A C 2.452 179.753 177.584 -0.471 0.000 1.181 240 A CA 2.464 53.926 52.037 -0.959 0.000 0.627 240 A CB -1.097 17.175 19.000 -1.212 0.000 0.818 240 A HN 0.403 nan 8.150 nan 0.000 0.445 241 T N 0.458 114.791 114.554 -0.369 0.000 2.708 241 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 241 T C 1.833 176.367 174.700 -0.276 0.000 1.037 241 T CA 1.566 63.495 62.100 -0.285 0.000 1.146 241 T CB -0.413 68.291 68.868 -0.272 0.000 0.865 241 T HN 0.376 nan 8.240 nan 0.000 0.435 242 L N 0.612 121.617 121.223 -0.362 0.000 1.976 242 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 242 L C 2.798 179.560 176.870 -0.180 0.000 1.071 242 L CA 1.554 56.214 54.840 -0.300 0.000 0.746 242 L CB -0.587 41.214 42.059 -0.430 0.000 0.890 242 L HN 0.300 nan 8.230 nan 0.000 0.432 243 E N 0.009 120.107 120.200 -0.170 0.000 2.077 243 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 243 E C 1.933 178.496 176.600 -0.061 0.000 0.989 243 E CA 1.119 57.466 56.400 -0.087 0.000 0.800 243 E CB -0.181 29.508 29.700 -0.018 0.000 0.746 243 E HN 0.463 nan 8.360 nan 0.000 0.452 244 N N 0.705 119.355 118.700 -0.083 0.000 2.309 244 N HA -0.128 4.612 4.740 -0.000 0.000 0.182 244 N C 1.821 177.304 175.510 -0.045 0.000 1.018 244 N CA 0.712 53.732 53.050 -0.050 0.000 0.876 244 N CB -0.065 38.385 38.487 -0.061 0.000 0.972 244 N HN 0.011 nan 8.380 nan 0.000 0.434 245 R N 1.483 121.944 120.500 -0.066 0.000 2.062 245 R HA 0.082 4.422 4.340 -0.000 0.000 0.226 245 R C 1.917 178.203 176.300 -0.022 0.000 1.125 245 R CA 1.428 57.499 56.100 -0.048 0.000 0.966 245 R CB -0.302 29.958 30.300 -0.068 0.000 0.861 245 R HN 0.270 nan 8.270 nan 0.000 0.433 246 Q N -1.308 118.480 119.800 -0.020 0.000 2.212 246 Q HA 0.172 4.512 4.340 -0.000 0.000 0.199 246 Q C 0.728 176.747 176.000 0.033 0.000 0.950 246 Q CA 0.796 56.606 55.803 0.012 0.000 0.863 246 Q CB 0.385 29.137 28.738 0.023 0.000 0.944 246 Q HN 0.594 nan 8.270 nan 0.000 0.465 247 G N 1.033 109.847 108.800 0.024 0.000 2.160 247 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.251 247 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.251 247 G C -0.182 174.785 174.900 0.111 0.000 1.008 247 G CA 0.203 45.336 45.100 0.054 0.000 0.724 247 G HN 0.185 nan 8.290 nan 0.000 0.514 248 L N -1.031 120.230 121.223 0.063 0.000 2.341 248 L HA 0.661 5.000 4.340 -0.000 0.000 0.267 248 L C 0.328 177.121 176.870 -0.128 0.000 1.009 248 L CA -1.160 53.744 54.840 0.107 0.000 0.819 248 L CB 1.940 44.088 42.059 0.148 0.000 1.323 248 L HN -0.032 nan 8.230 nan 0.000 0.425 249 K N 0.832 121.045 120.400 -0.312 0.000 2.156 249 K HA 0.589 4.909 4.320 -0.000 0.000 0.254 249 K C -1.132 175.458 176.600 -0.017 0.000 0.950 249 K CA -0.813 55.302 56.287 -0.286 0.000 0.849 249 K CB 2.611 34.722 32.500 -0.647 0.000 1.100 249 K HN 0.191 nan 8.250 nan 0.000 0.434 250 V N 1.768 121.718 119.914 0.059 0.000 2.509 250 V HA 0.253 4.373 4.120 -0.000 0.000 0.284 250 V C 0.501 176.656 176.094 0.102 0.000 1.047 250 V CA 0.018 62.425 62.300 0.179 0.000 0.952 250 V CB 0.867 32.817 31.823 0.212 0.000 0.988 250 V HN 1.046 nan 8.190 nan 0.000 0.469 251 A N 3.477 126.365 122.820 0.113 0.000 2.846 251 A HA -0.200 4.120 4.320 -0.000 0.000 0.287 251 A C 0.385 177.953 177.584 -0.026 0.000 1.469 251 A CA 0.487 52.517 52.037 -0.012 0.000 0.757 251 A CB -2.176 16.662 19.000 -0.270 0.000 1.033 251 A HN 0.816 nan 8.150 nan 0.000 0.516 252 C N 0.485 119.796 119.300 0.019 0.000 2.322 252 C HA 0.409 4.869 4.460 -0.000 0.000 0.343 252 C C -0.034 174.861 174.990 -0.158 0.000 1.190 252 C CA -0.476 58.559 59.018 0.029 0.000 1.704 252 C CB 0.123 27.872 27.740 0.015 0.000 2.293 252 C HN 0.601 nan 8.230 nan 0.000 0.523 253 P HA -0.124 nan 4.420 nan 0.000 0.216 253 P C 1.155 178.102 177.300 -0.589 0.000 1.150 253 P CA 1.390 64.124 63.100 -0.610 0.000 0.837 253 P CB 0.276 31.260 31.700 -1.194 0.000 0.786 254 E N -0.169 119.634 120.200 -0.662 0.000 2.085 254 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 254 E C 2.077 178.576 176.600 -0.169 0.000 0.994 254 E CA 1.298 57.451 56.400 -0.412 0.000 0.801 254 E CB -0.706 28.855 29.700 -0.232 0.000 0.743 254 E HN 0.439 nan 8.360 nan 0.000 0.453 255 E N 0.516 120.639 120.200 -0.127 0.000 2.051 255 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 255 E C 2.020 178.597 176.600 -0.038 0.000 0.991 255 E CA 1.165 57.541 56.400 -0.041 0.000 0.799 255 E CB -0.118 29.584 29.700 0.002 0.000 0.748 255 E HN 0.248 nan 8.360 nan 0.000 0.449 256 I N 1.022 121.530 120.570 -0.103 0.000 2.226 256 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 256 I C 2.604 178.586 176.117 -0.225 0.000 1.100 256 I CA 1.004 62.207 61.300 -0.163 0.000 1.374 256 I CB -0.344 37.570 38.000 -0.144 0.000 1.057 256 I HN 0.212 nan 8.210 nan 0.000 0.413 257 A N 0.232 122.987 122.820 -0.108 0.000 1.902 257 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 257 A C 2.310 179.888 177.584 -0.010 0.000 1.181 257 A CA 1.643 53.684 52.037 0.008 0.000 0.623 257 A CB -1.041 18.091 19.000 0.220 0.000 0.818 257 A HN 0.519 nan 8.150 nan 0.000 0.443 258 Y N 0.687 120.923 120.300 -0.106 0.000 2.145 258 Y HA -0.204 4.346 4.550 -0.001 0.000 0.286 258 Y C 2.449 178.258 175.900 -0.151 0.000 1.145 258 Y CA 2.048 60.091 58.100 -0.095 0.000 1.148 258 Y CB -0.404 37.999 38.460 -0.096 0.000 0.981 258 Y HN 0.264 nan 8.280 nan 0.000 0.507 259 R N -0.325 120.021 120.500 -0.257 0.000 2.120 259 R HA -0.143 4.196 4.340 -0.000 0.000 0.234 259 R C 1.897 177.958 176.300 -0.398 0.000 1.123 259 R CA 1.469 57.348 56.100 -0.368 0.000 0.975 259 R CB -0.192 29.948 30.300 -0.268 0.000 0.866 259 R HN 0.475 nan 8.270 nan 0.000 0.446 260 Q N 0.288 119.783 119.800 -0.508 0.000 2.403 260 Q HA 0.049 4.388 4.340 -0.000 0.000 0.203 260 Q C 0.097 175.799 176.000 -0.498 0.000 0.932 260 Q CA 0.229 55.620 55.803 -0.685 0.000 0.945 260 Q CB 0.616 28.457 28.738 -1.495 0.000 1.045 260 Q HN 0.240 nan 8.270 nan 0.000 0.511 261 K N -1.197 119.030 120.400 -0.288 0.000 3.339 261 K HA -0.156 4.163 4.320 -0.000 0.000 0.299 261 K C 0.130 176.839 176.600 0.180 0.000 1.270 261 K CA 0.560 56.808 56.287 -0.066 0.000 0.875 261 K CB -1.276 31.197 32.500 -0.045 0.000 1.298 261 K HN 0.268 nan 8.250 nan 0.000 0.485 262 W N 0.791 122.110 121.300 0.032 0.000 2.584 262 W HA 0.186 4.846 4.660 -0.000 0.000 0.264 262 W C 1.334 177.904 176.519 0.085 0.000 1.264 262 W CA 0.596 57.976 57.345 0.059 0.000 1.306 262 W CB -0.234 29.268 29.460 0.069 0.000 1.110 262 W HN 0.253 nan 8.180 nan 0.000 0.606 263 I N -1.084 119.671 120.570 0.308 0.000 2.828 263 I HA 0.457 4.626 4.170 -0.000 0.000 0.302 263 I C -0.404 175.854 176.117 0.236 0.000 1.101 263 I CA -1.257 60.191 61.300 0.246 0.000 1.031 263 I CB 2.086 40.236 38.000 0.249 0.000 1.231 263 I HN -0.293 nan 8.210 nan 0.000 0.427 264 D N 3.622 124.141 120.400 0.199 0.000 2.478 264 D HA 0.499 5.139 4.640 -0.000 0.000 0.263 264 D C 1.061 177.498 176.300 0.227 0.000 1.153 264 D CA -0.355 53.769 54.000 0.206 0.000 1.038 264 D CB 1.366 42.244 40.800 0.130 0.000 1.120 264 D HN 0.706 nan 8.370 nan 0.000 0.564 265 A N 0.058 123.021 122.820 0.240 0.000 1.978 265 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 265 A C 2.128 179.712 177.584 0.001 0.000 1.170 265 A CA 2.463 54.553 52.037 0.088 0.000 0.636 265 A CB -1.333 17.733 19.000 0.110 0.000 0.810 265 A HN 0.696 nan 8.150 nan 0.000 0.448 266 A N -0.788 122.055 122.820 0.039 0.000 1.898 266 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 266 A C 2.119 179.719 177.584 0.026 0.000 1.181 266 A CA 1.630 53.682 52.037 0.025 0.000 0.620 266 A CB -0.545 18.477 19.000 0.037 0.000 0.819 266 A HN 0.644 nan 8.150 nan 0.000 0.442 267 Q N -1.123 118.708 119.800 0.052 0.000 2.084 267 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 267 Q C 2.092 178.123 176.000 0.053 0.000 0.978 267 Q CA 1.495 57.341 55.803 0.072 0.000 0.844 267 Q CB -0.332 28.473 28.738 0.112 0.000 0.898 267 Q HN 0.576 nan 8.270 nan 0.000 0.426 268 L N 1.116 122.338 121.223 -0.002 0.000 2.083 268 L HA -0.188 4.151 4.340 -0.000 0.000 0.209 268 L C 2.138 178.958 176.870 -0.083 0.000 1.083 268 L CA 1.890 56.677 54.840 -0.088 0.000 0.752 268 L CB -0.413 41.448 42.059 -0.330 0.000 0.899 268 L HN 0.202 nan 8.230 nan 0.000 0.433 269 E N -0.457 119.696 120.200 -0.078 0.000 2.077 269 E HA -0.314 4.036 4.350 -0.000 0.000 0.193 269 E C 2.262 178.859 176.600 -0.004 0.000 0.989 269 E CA 1.482 57.851 56.400 -0.051 0.000 0.800 269 E CB -0.128 29.547 29.700 -0.042 0.000 0.746 269 E HN 0.508 nan 8.360 nan 0.000 0.452 270 K N 0.241 120.652 120.400 0.018 0.000 2.097 270 K HA -0.141 4.178 4.320 -0.000 0.000 0.206 270 K C 2.150 178.790 176.600 0.066 0.000 1.049 270 K CA 1.116 57.427 56.287 0.041 0.000 0.933 270 K CB -0.049 32.480 32.500 0.048 0.000 0.717 270 K HN 0.179 nan 8.250 nan 0.000 0.442 271 L N 0.138 121.414 121.223 0.088 0.000 2.093 271 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 271 L C 2.563 179.511 176.870 0.130 0.000 1.085 271 L CA 1.112 56.039 54.840 0.145 0.000 0.755 271 L CB -0.478 41.701 42.059 0.201 0.000 0.904 271 L HN 0.263 nan 8.230 nan 0.000 0.435 272 A N 0.050 122.914 122.820 0.074 0.000 1.930 272 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 272 A C 2.571 180.196 177.584 0.068 0.000 1.175 272 A CA 1.437 53.513 52.037 0.066 0.000 0.627 272 A CB -0.612 18.387 19.000 -0.001 0.000 0.815 272 A HN 0.371 nan 8.150 nan 0.000 0.443 273 A N 0.726 123.576 122.820 0.050 0.000 1.884 273 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 273 A C 0.256 177.872 177.584 0.052 0.000 1.197 273 A CA 2.074 54.136 52.037 0.042 0.000 0.637 273 A CB -1.893 17.127 19.000 0.033 0.000 0.827 273 A HN 0.482 nan 8.150 nan 0.000 0.450 274 P HA -0.002 nan 4.420 nan 0.000 0.226 274 P C 0.813 178.156 177.300 0.071 0.000 1.153 274 P CA 0.777 63.914 63.100 0.061 0.000 0.777 274 P CB -0.034 31.705 31.700 0.066 0.000 0.794 275 L N -1.797 119.484 121.223 0.096 0.000 2.728 275 L HA 0.311 4.651 4.340 -0.000 0.000 0.238 275 L C 1.893 178.826 176.870 0.105 0.000 1.143 275 L CA -0.006 54.904 54.840 0.117 0.000 0.937 275 L CB -0.273 41.903 42.059 0.195 0.000 1.225 275 L HN -0.131 nan 8.230 nan 0.000 0.507 276 A N -0.136 122.729 122.820 0.075 0.000 2.209 276 A HA -0.071 4.249 4.320 -0.000 0.000 0.212 276 A C 1.997 179.611 177.584 0.050 0.000 1.158 276 A CA 0.839 52.912 52.037 0.060 0.000 0.742 276 A CB -0.199 18.825 19.000 0.040 0.000 0.790 276 A HN 0.271 nan 8.150 nan 0.000 0.472 277 K N 0.288 120.716 120.400 0.048 0.000 2.444 277 K HA -0.004 4.316 4.320 -0.000 0.000 0.193 277 K C 0.210 176.834 176.600 0.039 0.000 1.024 277 K CA 0.257 56.566 56.287 0.036 0.000 1.077 277 K CB 0.043 32.560 32.500 0.027 0.000 0.833 277 K HN 0.757 nan 8.250 nan 0.000 0.517 278 N N -2.133 116.601 118.700 0.057 0.000 2.629 278 N HA 0.078 4.818 4.740 -0.000 0.000 0.279 278 N C 0.860 176.424 175.510 0.090 0.000 1.344 278 N CA -0.356 52.731 53.050 0.061 0.000 0.789 278 N CB 0.925 39.443 38.487 0.050 0.000 1.508 278 N HN -0.130 nan 8.380 nan 0.000 0.516 279 G N -0.248 108.602 108.800 0.083 0.000 2.462 279 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 279 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 279 G C 0.949 175.933 174.900 0.140 0.000 1.121 279 G CA 0.702 45.855 45.100 0.090 0.000 0.758 279 G HN 0.647 nan 8.290 nan 0.000 0.559 280 Y N 1.420 121.743 120.300 0.037 0.000 2.184 280 Y HA 0.075 4.625 4.550 -0.001 0.000 0.290 280 Y C 2.806 178.779 175.900 0.122 0.000 1.129 280 Y CA 1.520 59.662 58.100 0.070 0.000 1.144 280 Y CB -0.248 38.235 38.460 0.039 0.000 0.995 280 Y HN 0.137 nan 8.280 nan 0.000 0.513 281 G N -0.693 108.281 108.800 0.290 0.000 2.408 281 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 281 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 281 G C 1.363 176.311 174.900 0.081 0.000 1.150 281 G CA 0.786 45.991 45.100 0.175 0.000 0.776 281 G HN 0.451 nan 8.290 nan 0.000 0.542 282 Q N -0.973 118.877 119.800 0.083 0.000 2.124 282 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 282 Q C 2.174 178.197 176.000 0.039 0.000 0.977 282 Q CA 1.364 57.197 55.803 0.049 0.000 0.850 282 Q CB -0.331 28.441 28.738 0.056 0.000 0.901 282 Q HN 0.633 nan 8.270 nan 0.000 0.429 283 Y N 1.303 121.557 120.300 -0.077 0.000 2.145 283 Y HA -0.227 4.323 4.550 -0.001 0.000 0.286 283 Y C 1.742 177.547 175.900 -0.159 0.000 1.145 283 Y CA 1.435 59.458 58.100 -0.130 0.000 1.148 283 Y CB -0.225 38.113 38.460 -0.203 0.000 0.981 283 Y HN 0.005 nan 8.280 nan 0.000 0.507 284 L N 0.137 121.243 121.223 -0.195 0.000 2.042 284 L HA -0.282 4.057 4.340 -0.000 0.000 0.210 284 L C 2.459 179.169 176.870 -0.266 0.000 1.076 284 L CA 1.863 56.537 54.840 -0.277 0.000 0.749 284 L CB -0.669 41.315 42.059 -0.126 0.000 0.893 284 L HN 0.203 nan 8.230 nan 0.000 0.432 285 K N 0.004 120.307 120.400 -0.163 0.000 2.026 285 K HA -0.229 4.090 4.320 -0.000 0.000 0.208 285 K C 2.245 178.742 176.600 -0.171 0.000 1.048 285 K CA 1.491 57.694 56.287 -0.140 0.000 0.929 285 K CB -0.227 32.230 32.500 -0.072 0.000 0.713 285 K HN 0.187 nan 8.250 nan 0.000 0.439 286 R N 1.459 121.850 120.500 -0.181 0.000 2.105 286 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 286 R C 2.089 178.254 176.300 -0.226 0.000 1.135 286 R CA 1.031 57.027 56.100 -0.172 0.000 0.967 286 R CB -0.247 29.966 30.300 -0.146 0.000 0.861 286 R HN 0.132 nan 8.270 nan 0.000 0.442 287 L N 0.659 121.671 121.223 -0.350 0.000 2.265 287 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 287 L C 2.056 178.799 176.870 -0.211 0.000 1.117 287 L CA 0.807 55.457 54.840 -0.316 0.000 0.782 287 L CB -0.291 41.521 42.059 -0.412 0.000 0.914 287 L HN 0.305 nan 8.230 nan 0.000 0.441 288 L N -0.640 120.439 121.223 -0.241 0.000 2.217 288 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 288 L C 1.897 178.723 176.870 -0.073 0.000 1.107 288 L CA 1.443 56.173 54.840 -0.183 0.000 0.783 288 L CB -0.393 41.553 42.059 -0.189 0.000 0.919 288 L HN 0.388 nan 8.230 nan 0.000 0.442 289 T N -5.016 109.492 114.554 -0.077 0.000 3.170 289 T HA 0.196 4.545 4.350 -0.000 0.000 0.288 289 T C 0.155 174.824 174.700 -0.052 0.000 0.992 289 T CA -0.418 61.653 62.100 -0.048 0.000 0.909 289 T CB 0.290 69.130 68.868 -0.046 0.000 1.133 289 T HN 0.124 nan 8.240 nan 0.000 0.530 290 E N 1.269 121.427 120.200 -0.070 0.000 2.222 290 E HA 0.439 4.788 4.350 -0.000 0.000 0.267 290 E C -1.157 175.376 176.600 -0.112 0.000 0.884 290 E CA -0.550 55.800 56.400 -0.084 0.000 0.764 290 E CB 1.632 31.276 29.700 -0.094 0.000 1.169 290 E HN 0.077 nan 8.360 nan 0.000 0.413 291 T N 2.853 117.309 114.554 -0.163 0.000 2.771 291 T HA 0.288 4.637 4.350 -0.000 0.000 0.291 291 T C -0.586 173.859 174.700 -0.425 0.000 0.954 291 T CA -0.414 61.514 62.100 -0.287 0.000 1.045 291 T CB 0.862 69.519 68.868 -0.352 0.000 0.917 291 T HN 0.185 nan 8.240 nan 0.000 0.484 292 V N 5.360 125.056 119.914 -0.364 0.000 2.334 292 V HA 0.356 4.476 4.120 -0.000 0.000 0.281 292 V C -0.512 175.406 176.094 -0.293 0.000 1.016 292 V CA -0.990 61.145 62.300 -0.275 0.000 0.832 292 V CB 0.171 31.928 31.823 -0.111 0.000 0.999 292 V HN 0.806 nan 8.190 nan 0.000 0.439 293 Y N 0.000 120.302 120.300 0.004 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 293 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 293 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758