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 3kia_1_A DATA FIRST_RESID 14 DATA SEQUENCE AAEWFRQRSY DYGQFPPEDL ARRKRELGLT VSAVLPSRNV ADTVGGIIDE DATA SEQUENCE IHALNERAPL IDQILVVDAD SEDGTAGVAA SHGAEVYSEN ELMSGYGDAH DATA SEQUENCE GKGDAMWRAL SVTRGDLVLY IDADTRDFRP QLAYGVLGPV LEVPGVRFVK DATA SEQUENCE AAYRRPXXXX XXXEEDGGGR VTELTAKPLF NLFYPELAGF VQPLAGEFVA DATA SEQUENCE DRELFCSIPF LTGYAVETGI MIDVLKKVGL GAMAQVDLGE RQNRHQHLRD DATA SEQUENCE LSRMSYAVVR AVARRLRQEG RLQQLREPGL PESFFQLSDY LHAVATPEGL DATA SEQUENCE KLQEYVEELV ERPPINEVLR 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.732 177.584 0.247 0.000 1.274 14 A CA 0.000 52.127 52.037 0.150 0.000 0.836 14 A CB 0.000 19.041 19.000 0.069 0.000 0.831 15 A N -0.067 122.851 122.820 0.164 0.000 1.943 15 A HA 0.195 4.517 4.320 0.002 0.000 0.213 15 A C 1.713 179.402 177.584 0.174 0.000 1.181 15 A CA 1.758 53.883 52.037 0.147 0.000 0.653 15 A CB -0.364 18.672 19.000 0.060 0.000 0.833 15 A HN 0.595 nan 8.150 nan 0.000 0.451 16 E N -1.381 118.908 120.200 0.149 0.000 2.150 16 E HA -0.219 4.132 4.350 0.002 0.000 0.193 16 E C 1.692 178.373 176.600 0.134 0.000 0.985 16 E CA 1.146 57.615 56.400 0.114 0.000 0.814 16 E CB -0.202 29.555 29.700 0.094 0.000 0.752 16 E HN 0.777 nan 8.360 nan 0.000 0.466 17 W N 0.031 121.350 121.300 0.031 0.000 2.409 17 W HA -0.159 4.502 4.660 0.002 0.000 0.299 17 W C 1.774 178.282 176.519 -0.019 0.000 1.203 17 W CA 1.320 58.667 57.345 0.003 0.000 1.298 17 W CB -0.509 28.953 29.460 0.003 0.000 1.127 17 W HN 0.104 nan 8.180 nan 0.000 0.528 18 F N 1.304 121.255 119.950 0.002 0.000 2.126 18 F HA -0.177 4.351 4.527 0.002 0.000 0.299 18 F C 2.690 178.259 175.800 -0.385 0.000 1.096 18 F CA 2.324 60.187 58.000 -0.229 0.000 1.255 18 F CB -0.512 38.500 39.000 0.021 0.000 0.997 18 F HN -0.263 nan 8.300 nan 0.000 0.479 19 R N -0.000 120.442 120.500 -0.096 0.000 2.073 19 R HA -0.159 4.182 4.340 0.002 0.000 0.234 19 R C 2.064 178.143 176.300 -0.369 0.000 1.134 19 R CA 1.996 57.990 56.100 -0.176 0.000 0.952 19 R CB -0.358 29.912 30.300 -0.050 0.000 0.850 19 R HN 0.443 nan 8.270 nan 0.000 0.433 20 Q N -0.982 118.589 119.800 -0.382 0.000 2.424 20 Q HA 0.065 4.407 4.340 0.002 0.000 0.204 20 Q C 1.031 176.679 176.000 -0.587 0.000 0.933 20 Q CA 0.371 55.947 55.803 -0.378 0.000 0.929 20 Q CB 0.669 29.285 28.738 -0.202 0.000 1.037 20 Q HN 0.042 nan 8.270 nan 0.000 0.511 21 R N -0.551 119.387 120.500 -0.936 0.000 2.531 21 R HA 0.273 4.615 4.340 0.002 0.000 0.316 21 R C -0.273 175.363 176.300 -1.107 0.000 0.955 21 R CA 0.080 55.569 56.100 -1.018 0.000 1.120 21 R CB 1.340 30.886 30.300 -1.258 0.000 1.361 21 R HN -0.061 nan 8.270 nan 0.000 0.534 22 S N 0.897 115.888 115.700 -1.182 0.000 2.508 22 S HA 0.590 5.061 4.470 0.002 0.000 0.284 22 S C -0.803 173.313 174.600 -0.806 0.000 1.192 22 S CA -0.228 57.445 58.200 -0.879 0.000 1.070 22 S CB 0.929 63.519 63.200 -1.016 0.000 1.004 22 S HN 0.063 nan 8.310 nan 0.000 0.493 23 Y N 0.240 120.445 120.300 -0.157 0.000 2.576 23 Y HA 0.467 5.019 4.550 0.002 0.000 0.346 23 Y C -0.121 175.782 175.900 0.005 0.000 1.018 23 Y CA -1.259 56.819 58.100 -0.038 0.000 1.050 23 Y CB 1.378 39.943 38.460 0.174 0.000 1.280 23 Y HN 0.575 nan 8.280 nan 0.000 0.474 24 D N -0.370 120.109 120.400 0.132 0.000 2.163 24 D HA 0.134 4.775 4.640 0.002 0.000 0.248 24 D C 0.326 176.690 176.300 0.106 0.000 1.035 24 D CA -0.594 53.451 54.000 0.074 0.000 0.872 24 D CB 0.844 41.606 40.800 -0.063 0.000 1.183 24 D HN 0.522 nan 8.370 nan 0.000 0.445 25 Y N 1.620 121.999 120.300 0.131 0.000 2.497 25 Y HA 0.165 4.716 4.550 0.002 0.000 0.292 25 Y C 1.765 177.765 175.900 0.167 0.000 1.137 25 Y CA 0.720 58.945 58.100 0.208 0.000 1.285 25 Y CB -0.435 38.070 38.460 0.075 0.000 0.991 25 Y HN 0.364 nan 8.280 nan 0.000 0.556 26 G N 0.573 109.068 108.800 -0.507 0.000 2.448 26 G HA2 -0.228 3.733 3.960 0.002 0.000 0.219 26 G HA3 -0.228 3.733 3.960 0.002 0.000 0.219 26 G C 1.404 176.165 174.900 -0.232 0.000 1.127 26 G CA 0.688 45.554 45.100 -0.389 0.000 0.766 26 G HN 0.574 nan 8.290 nan 0.000 0.552 27 Q N -0.859 118.732 119.800 -0.348 0.000 2.364 27 Q HA 0.028 4.370 4.340 0.002 0.000 0.207 27 Q C -0.194 175.385 176.000 -0.702 0.000 0.970 27 Q CA 0.428 55.867 55.803 -0.606 0.000 0.888 27 Q CB 0.083 28.267 28.738 -0.922 0.000 0.951 27 Q HN 0.565 nan 8.270 nan 0.000 0.469 28 F N 0.380 120.377 119.950 0.078 0.000 2.550 28 F HA 0.367 4.895 4.527 0.002 0.000 0.348 28 F C -2.343 173.533 175.800 0.127 0.000 1.219 28 F CA -3.077 54.982 58.000 0.099 0.000 1.203 28 F CB 0.780 39.862 39.000 0.136 0.000 1.436 28 F HN -0.229 nan 8.300 nan 0.000 0.541 29 P HA 0.083 nan 4.420 nan 0.000 0.268 29 P C -1.919 175.318 177.300 -0.106 0.000 1.204 29 P CA -0.942 62.170 63.100 0.020 0.000 0.768 29 P CB 0.639 32.336 31.700 -0.006 0.000 0.842 30 P HA -0.229 nan 4.420 nan 0.000 0.216 30 P C 1.295 178.476 177.300 -0.198 0.000 1.150 30 P CA 1.624 64.427 63.100 -0.494 0.000 0.843 30 P CB -0.139 31.188 31.700 -0.622 0.000 0.787 31 E N -0.444 119.679 120.200 -0.128 0.000 2.106 31 E HA -0.167 4.184 4.350 0.002 0.000 0.192 31 E C 1.343 177.921 176.600 -0.037 0.000 0.984 31 E CA 1.151 57.512 56.400 -0.066 0.000 0.806 31 E CB -1.250 28.422 29.700 -0.047 0.000 0.750 31 E HN 0.289 nan 8.360 nan 0.000 0.458 32 D N 1.589 121.974 120.400 -0.024 0.000 2.097 32 D HA -0.066 4.575 4.640 0.002 0.000 0.197 32 D C 2.358 178.667 176.300 0.014 0.000 0.984 32 D CA 0.754 54.758 54.000 0.006 0.000 0.826 32 D CB -0.361 40.457 40.800 0.030 0.000 0.973 32 D HN 0.160 nan 8.370 nan 0.000 0.460 33 L N 0.787 122.020 121.223 0.016 0.000 2.012 33 L HA -0.181 4.160 4.340 0.002 0.000 0.210 33 L C 2.594 179.460 176.870 -0.007 0.000 1.073 33 L CA 1.257 56.105 54.840 0.012 0.000 0.748 33 L CB -0.611 41.455 42.059 0.011 0.000 0.891 33 L HN -0.011 nan 8.230 nan 0.000 0.431 34 A N 0.246 123.052 122.820 -0.023 0.000 1.892 34 A HA -0.292 4.029 4.320 0.002 0.000 0.218 34 A C 2.421 179.999 177.584 -0.009 0.000 1.188 34 A CA 2.188 54.214 52.037 -0.018 0.000 0.631 34 A CB -0.652 18.332 19.000 -0.027 0.000 0.822 34 A HN 0.355 nan 8.150 nan 0.000 0.447 35 R N -1.077 119.418 120.500 -0.008 0.000 2.096 35 R HA -0.153 4.189 4.340 0.002 0.000 0.235 35 R C 2.368 178.669 176.300 0.001 0.000 1.127 35 R CA 1.702 57.800 56.100 -0.003 0.000 0.968 35 R CB -0.181 30.118 30.300 -0.002 0.000 0.861 35 R HN 0.397 nan 8.270 nan 0.000 0.440 36 R N 1.109 121.611 120.500 0.004 0.000 2.092 36 R HA -0.089 4.253 4.340 0.002 0.000 0.231 36 R C 1.966 178.266 176.300 0.001 0.000 1.119 36 R CA 1.891 57.994 56.100 0.006 0.000 0.970 36 R CB -0.273 30.035 30.300 0.013 0.000 0.864 36 R HN 0.189 nan 8.270 nan 0.000 0.440 37 K N -0.019 120.380 120.400 -0.002 0.000 2.002 37 K HA -0.160 4.161 4.320 0.002 0.000 0.209 37 K C 2.229 178.828 176.600 -0.001 0.000 1.048 37 K CA 1.543 57.828 56.287 -0.004 0.000 0.930 37 K CB -0.233 32.265 32.500 -0.005 0.000 0.714 37 K HN 0.097 nan 8.250 nan 0.000 0.438 38 R N 0.879 121.378 120.500 -0.001 0.000 2.091 38 R HA -0.168 4.174 4.340 0.002 0.000 0.238 38 R C 1.995 178.295 176.300 0.001 0.000 1.136 38 R CA 2.039 58.139 56.100 0.000 0.000 0.959 38 R CB -0.127 30.172 30.300 -0.000 0.000 0.856 38 R HN 0.350 nan 8.270 nan 0.000 0.437 39 E N 0.076 120.277 120.200 0.001 0.000 2.118 39 E HA -0.208 4.143 4.350 0.002 0.000 0.195 39 E C 1.838 178.439 176.600 0.003 0.000 0.992 39 E CA 1.219 57.620 56.400 0.003 0.000 0.804 39 E CB 0.010 29.713 29.700 0.004 0.000 0.741 39 E HN 0.328 nan 8.360 nan 0.000 0.458 40 L N -1.303 119.922 121.223 0.002 0.000 2.529 40 L HA 0.130 4.471 4.340 0.002 0.000 0.223 40 L C 1.260 178.131 176.870 0.002 0.000 1.113 40 L CA 0.465 55.306 54.840 0.002 0.000 0.861 40 L CB 0.450 42.510 42.059 0.001 0.000 1.012 40 L HN 0.344 nan 8.230 nan 0.000 0.461 41 G N 0.341 109.142 108.800 0.002 0.000 2.148 41 G HA2 -0.282 3.680 3.960 0.002 0.000 0.254 41 G HA3 -0.282 3.680 3.960 0.002 0.000 0.254 41 G C 0.240 175.141 174.900 0.001 0.000 0.981 41 G CA 0.125 45.226 45.100 0.002 0.000 0.670 41 G HN 0.232 nan 8.290 nan 0.000 0.528 42 L N 1.439 122.663 121.223 0.001 0.000 2.371 42 L HA 0.586 4.927 4.340 0.002 0.000 0.272 42 L C 1.197 178.067 176.870 -0.000 0.000 1.124 42 L CA 0.012 54.852 54.840 0.000 0.000 0.816 42 L CB 1.233 43.291 42.059 -0.001 0.000 1.129 42 L HN 0.357 nan 8.230 nan 0.000 0.448 43 T N -0.330 114.223 114.554 -0.001 0.000 2.895 43 T HA 0.688 5.039 4.350 0.002 0.000 0.283 43 T C -0.415 174.282 174.700 -0.005 0.000 1.014 43 T CA -0.771 61.328 62.100 -0.002 0.000 1.037 43 T CB 1.961 70.827 68.868 -0.003 0.000 1.006 43 T HN 0.210 nan 8.240 nan 0.000 0.468 44 V N 2.092 122.001 119.914 -0.008 0.000 2.540 44 V HA 0.560 4.682 4.120 0.002 0.000 0.302 44 V C -0.047 176.029 176.094 -0.030 0.000 1.035 44 V CA -0.841 61.450 62.300 -0.016 0.000 0.873 44 V CB 1.873 33.688 31.823 -0.012 0.000 0.992 44 V HN 1.081 nan 8.190 nan 0.000 0.428 45 S N 3.318 118.986 115.700 -0.053 0.000 2.433 45 S HA 0.720 5.191 4.470 0.002 0.000 0.310 45 S C 0.188 174.711 174.600 -0.128 0.000 1.097 45 S CA -0.418 57.733 58.200 -0.081 0.000 1.103 45 S CB 1.501 64.643 63.200 -0.096 0.000 0.992 45 S HN 1.031 nan 8.310 nan 0.000 0.469 46 A N 3.504 126.254 122.820 -0.116 0.000 2.289 46 A HA 0.641 4.962 4.320 0.002 0.000 0.298 46 A C -0.359 177.117 177.584 -0.180 0.000 1.208 46 A CA -0.506 51.443 52.037 -0.146 0.000 0.845 46 A CB 0.254 19.193 19.000 -0.102 0.000 1.125 46 A HN 0.628 nan 8.150 nan 0.000 0.517 47 V N 3.868 123.623 119.914 -0.265 0.000 2.417 47 V HA 0.358 4.479 4.120 0.002 0.000 0.291 47 V C -0.774 175.256 176.094 -0.107 0.000 1.024 47 V CA -0.311 61.851 62.300 -0.230 0.000 0.861 47 V CB 1.271 32.837 31.823 -0.429 0.000 0.985 47 V HN 0.703 nan 8.190 nan 0.000 0.436 48 L N 7.862 129.050 121.223 -0.057 0.000 2.356 48 L HA 0.470 4.811 4.340 0.002 0.000 0.264 48 L C -2.480 174.393 176.870 0.005 0.000 1.029 48 L CA -1.446 53.375 54.840 -0.032 0.000 0.897 48 L CB 1.291 43.301 42.059 -0.082 0.000 1.256 48 L HN 0.413 nan 8.230 nan 0.000 0.444 49 P HA 0.150 nan 4.420 nan 0.000 0.266 49 P C -0.675 176.637 177.300 0.019 0.000 1.215 49 P CA 0.222 63.349 63.100 0.045 0.000 0.763 49 P CB 0.737 32.475 31.700 0.063 0.000 0.806 50 S N 3.772 119.478 115.700 0.011 0.000 2.519 50 S HA 0.565 5.036 4.470 0.002 0.000 0.309 50 S C -0.413 174.190 174.600 0.005 0.000 1.100 50 S CA -0.707 57.492 58.200 -0.000 0.000 1.059 50 S CB 1.479 64.670 63.200 -0.015 0.000 1.008 50 S HN 0.355 nan 8.310 nan 0.000 0.478 51 R N 2.975 123.479 120.500 0.007 0.000 2.575 51 R HA 0.235 4.576 4.340 0.002 0.000 0.292 51 R C -1.003 175.305 176.300 0.014 0.000 1.246 51 R CA -0.335 55.772 56.100 0.011 0.000 0.973 51 R CB 0.100 30.410 30.300 0.016 0.000 1.187 51 R HN 0.777 nan 8.270 nan 0.000 0.478 52 N N 2.580 121.285 118.700 0.009 0.000 2.696 52 N HA -0.136 4.606 4.740 0.002 0.000 0.256 52 N C 0.083 175.596 175.510 0.004 0.000 1.031 52 N CA 1.322 54.378 53.050 0.009 0.000 0.730 52 N CB -0.900 37.598 38.487 0.018 0.000 0.894 52 N HN 0.481 nan 8.380 nan 0.000 0.544 53 V N -3.728 116.181 119.914 -0.007 0.000 2.915 53 V HA 0.590 4.712 4.120 0.002 0.000 0.364 53 V C 1.657 177.733 176.094 -0.031 0.000 1.354 53 V CA 0.343 62.632 62.300 -0.019 0.000 1.213 53 V CB 0.663 32.469 31.823 -0.029 0.000 1.268 53 V HN 0.309 nan 8.190 nan 0.000 0.557 54 A N 2.071 124.880 122.820 -0.019 0.000 1.986 54 A HA -0.235 4.087 4.320 0.002 0.000 0.220 54 A C 1.879 179.450 177.584 -0.022 0.000 1.171 54 A CA 2.290 54.316 52.037 -0.017 0.000 0.640 54 A CB -0.478 18.521 19.000 -0.001 0.000 0.811 54 A HN 0.829 nan 8.150 nan 0.000 0.451 55 D N -1.297 119.092 120.400 -0.018 0.000 2.355 55 D HA -0.059 4.582 4.640 0.002 0.000 0.218 55 D C 1.302 177.581 176.300 -0.035 0.000 1.004 55 D CA 1.594 55.584 54.000 -0.016 0.000 0.880 55 D CB -0.567 40.231 40.800 -0.003 0.000 0.911 55 D HN 0.497 nan 8.370 nan 0.000 0.528 56 T N -2.711 111.807 114.554 -0.060 0.000 3.010 56 T HA 0.078 4.429 4.350 0.002 0.000 0.252 56 T C 2.017 176.625 174.700 -0.153 0.000 0.963 56 T CA 0.535 62.585 62.100 -0.083 0.000 0.952 56 T CB -0.479 68.354 68.868 -0.057 0.000 1.182 56 T HN 0.012 nan 8.240 nan 0.000 0.495 57 V N 2.109 121.924 119.914 -0.165 0.000 2.332 57 V HA 0.005 4.126 4.120 0.002 0.000 0.248 57 V C 2.869 178.753 176.094 -0.351 0.000 1.055 57 V CA 1.973 64.136 62.300 -0.228 0.000 1.038 57 V CB -1.917 29.801 31.823 -0.175 0.000 0.651 57 V HN 0.564 nan 8.190 nan 0.000 0.450 58 G N 0.900 109.427 108.800 -0.455 0.000 2.491 58 G HA2 -0.195 3.766 3.960 0.002 0.000 0.218 58 G HA3 -0.195 3.766 3.960 0.002 0.000 0.218 58 G C 1.613 176.144 174.900 -0.614 0.000 1.180 58 G CA 1.192 45.675 45.100 -1.028 0.000 0.774 58 G HN 0.673 nan 8.290 nan 0.000 0.562 59 G N 0.834 109.459 108.800 -0.292 0.000 2.440 59 G HA2 -0.159 3.802 3.960 0.002 0.000 0.218 59 G HA3 -0.159 3.802 3.960 0.002 0.000 0.218 59 G C 1.804 176.601 174.900 -0.172 0.000 1.154 59 G CA 0.919 45.938 45.100 -0.134 0.000 0.767 59 G HN 0.466 nan 8.290 nan 0.000 0.552 60 I N 0.562 120.935 120.570 -0.329 0.000 2.163 60 I HA -0.119 4.052 4.170 0.002 0.000 0.240 60 I C 2.660 178.492 176.117 -0.475 0.000 1.081 60 I CA 0.799 61.719 61.300 -0.633 0.000 1.353 60 I CB -0.243 37.243 38.000 -0.858 0.000 1.054 60 I HN 0.124 nan 8.210 nan 0.000 0.407 61 I N 0.749 121.093 120.570 -0.377 0.000 2.208 61 I HA -0.327 3.844 4.170 0.002 0.000 0.245 61 I C 2.073 178.040 176.117 -0.250 0.000 1.097 61 I CA 1.385 62.486 61.300 -0.332 0.000 1.363 61 I CB -0.582 37.283 38.000 -0.224 0.000 1.051 61 I HN 0.273 nan 8.210 nan 0.000 0.413 62 D N 0.677 121.046 120.400 -0.050 0.000 2.097 62 D HA -0.166 4.476 4.640 0.002 0.000 0.195 62 D C 2.174 178.524 176.300 0.083 0.000 0.989 62 D CA 1.075 55.148 54.000 0.121 0.000 0.827 62 D CB -0.298 40.593 40.800 0.153 0.000 0.966 62 D HN 0.283 nan 8.370 nan 0.000 0.456 63 E N 0.461 120.693 120.200 0.053 0.000 2.085 63 E HA -0.136 4.215 4.350 0.002 0.000 0.194 63 E C 2.474 179.150 176.600 0.128 0.000 0.994 63 E CA 0.437 56.921 56.400 0.139 0.000 0.801 63 E CB -0.245 29.640 29.700 0.308 0.000 0.743 63 E HN 0.413 nan 8.360 nan 0.000 0.453 64 I N 0.121 120.707 120.570 0.026 0.000 2.286 64 I HA -0.267 3.905 4.170 0.002 0.000 0.248 64 I C 2.211 178.326 176.117 -0.003 0.000 1.115 64 I CA 1.154 62.451 61.300 -0.005 0.000 1.392 64 I CB -0.367 37.545 38.000 -0.146 0.000 1.065 64 I HN 0.174 nan 8.210 nan 0.000 0.418 65 H N 0.314 119.410 119.070 0.044 0.000 2.353 65 H HA -0.101 4.456 4.556 0.002 0.000 0.300 65 H C 2.405 177.759 175.328 0.043 0.000 1.090 65 H CA 1.087 57.157 56.048 0.037 0.000 1.327 65 H CB -0.014 29.767 29.762 0.033 0.000 1.383 65 H HN 0.356 nan 8.280 nan 0.000 0.508 66 A N 0.986 123.910 122.820 0.174 0.000 1.883 66 A HA -0.185 4.136 4.320 0.002 0.000 0.217 66 A C 2.271 179.914 177.584 0.097 0.000 1.186 66 A CA 1.606 53.715 52.037 0.119 0.000 0.624 66 A CB -0.760 18.305 19.000 0.109 0.000 0.822 66 A HN 0.349 nan 8.150 nan 0.000 0.444 67 L N 0.491 121.777 121.223 0.105 0.000 2.012 67 L HA -0.192 4.149 4.340 0.002 0.000 0.210 67 L C 1.882 178.789 176.870 0.062 0.000 1.073 67 L CA 2.355 57.248 54.840 0.087 0.000 0.748 67 L CB -0.833 41.301 42.059 0.125 0.000 0.891 67 L HN 0.349 nan 8.230 nan 0.000 0.431 68 N N 0.111 118.857 118.700 0.077 0.000 2.192 68 N HA -0.220 4.522 4.740 0.002 0.000 0.188 68 N C 1.696 177.235 175.510 0.048 0.000 1.013 68 N CA 1.694 54.783 53.050 0.064 0.000 0.863 68 N CB -0.164 38.379 38.487 0.093 0.000 0.990 68 N HN 0.603 nan 8.380 nan 0.000 0.430 69 E N 0.445 120.678 120.200 0.055 0.000 2.072 69 E HA -0.091 4.261 4.350 0.002 0.000 0.191 69 E C 2.051 178.664 176.600 0.021 0.000 0.985 69 E CA 0.770 57.191 56.400 0.036 0.000 0.801 69 E CB 0.003 29.727 29.700 0.040 0.000 0.750 69 E HN 0.397 nan 8.360 nan 0.000 0.452 70 R N 0.497 121.009 120.500 0.020 0.000 2.073 70 R HA 0.100 4.441 4.340 0.002 0.000 0.229 70 R C 0.570 176.862 176.300 -0.013 0.000 1.120 70 R CA 1.044 57.145 56.100 0.003 0.000 0.967 70 R CB 0.140 30.439 30.300 -0.002 0.000 0.862 70 R HN -0.029 nan 8.270 nan 0.000 0.436 71 A N 1.362 124.173 122.820 -0.015 0.000 2.530 71 A HA 0.384 4.705 4.320 0.002 0.000 0.279 71 A C -2.680 174.898 177.584 -0.010 0.000 1.109 71 A CA -1.600 50.419 52.037 -0.029 0.000 0.763 71 A CB 1.121 20.076 19.000 -0.076 0.000 1.257 71 A HN -0.134 nan 8.150 nan 0.000 0.424 72 P HA 0.190 nan 4.420 nan 0.000 0.258 72 P C 0.211 177.516 177.300 0.007 0.000 1.214 72 P CA 0.593 63.699 63.100 0.010 0.000 0.872 72 P CB 0.257 31.962 31.700 0.007 0.000 0.890 73 L N 2.880 124.113 121.223 0.017 0.000 2.758 73 L HA 0.258 4.600 4.340 0.002 0.000 0.234 73 L C 0.577 177.459 176.870 0.021 0.000 1.049 73 L CA 0.194 55.045 54.840 0.018 0.000 0.908 73 L CB 0.259 42.336 42.059 0.030 0.000 1.362 73 L HN 0.167 nan 8.230 nan 0.000 0.499 74 I N 0.664 121.249 120.570 0.025 0.000 2.330 74 I HA 0.150 4.321 4.170 0.002 0.000 0.289 74 I C 0.164 176.289 176.117 0.014 0.000 1.001 74 I CA 0.011 61.318 61.300 0.012 0.000 1.193 74 I CB 1.286 39.288 38.000 0.004 0.000 1.345 74 I HN 0.125 nan 8.210 nan 0.000 0.461 75 D N 3.575 123.978 120.400 0.005 0.000 2.216 75 D HA -0.044 4.597 4.640 0.002 0.000 0.208 75 D C 0.731 177.038 176.300 0.012 0.000 0.960 75 D CA 1.046 55.052 54.000 0.010 0.000 0.861 75 D CB 0.946 41.748 40.800 0.004 0.000 0.985 75 D HN 0.544 nan 8.370 nan 0.000 0.493 76 Q N 0.838 120.636 119.800 -0.003 0.000 2.292 76 Q HA 0.408 4.750 4.340 0.002 0.000 0.270 76 Q C -1.427 174.560 176.000 -0.022 0.000 1.024 76 Q CA -0.396 55.405 55.803 -0.002 0.000 0.768 76 Q CB 1.663 30.397 28.738 -0.007 0.000 1.250 76 Q HN -0.014 nan 8.270 nan 0.000 0.447 77 I N 4.829 125.389 120.570 -0.016 0.000 2.312 77 I HA 0.314 4.485 4.170 0.002 0.000 0.290 77 I C -0.577 175.523 176.117 -0.029 0.000 1.008 77 I CA -0.570 60.698 61.300 -0.052 0.000 1.226 77 I CB 1.201 39.144 38.000 -0.095 0.000 1.371 77 I HN 0.488 nan 8.210 nan 0.000 0.468 78 L N 7.790 128.989 121.223 -0.040 0.000 2.353 78 L HA 0.458 4.799 4.340 0.002 0.000 0.270 78 L C -0.861 176.008 176.870 -0.003 0.000 1.003 78 L CA -0.625 54.220 54.840 0.008 0.000 0.862 78 L CB 1.532 43.585 42.059 -0.009 0.000 1.221 78 L HN 0.312 nan 8.230 nan 0.000 0.430 79 V N 5.382 125.302 119.914 0.011 0.000 2.368 79 V HA 0.179 4.300 4.120 0.002 0.000 0.266 79 V C 0.225 176.350 176.094 0.052 0.000 1.045 79 V CA -0.362 61.939 62.300 0.001 0.000 0.899 79 V CB 1.605 33.410 31.823 -0.029 0.000 1.006 79 V HN 0.382 nan 8.190 nan 0.000 0.470 80 V N 4.891 124.835 119.914 0.050 0.000 2.288 80 V HA 0.230 4.351 4.120 0.002 0.000 0.266 80 V C 0.088 176.209 176.094 0.044 0.000 1.048 80 V CA -0.478 61.864 62.300 0.070 0.000 0.842 80 V CB 1.170 33.024 31.823 0.052 0.000 1.064 80 V HN 0.921 nan 8.190 nan 0.000 0.472 81 D N 3.960 124.385 120.400 0.042 0.000 2.304 81 D HA 0.489 5.130 4.640 0.002 0.000 0.247 81 D C 0.607 176.920 176.300 0.021 0.000 1.089 81 D CA -0.199 53.814 54.000 0.022 0.000 0.910 81 D CB 1.780 42.588 40.800 0.012 0.000 1.199 81 D HN 0.578 nan 8.370 nan 0.000 0.426 82 A N 3.079 125.906 122.820 0.012 0.000 3.163 82 A HA 0.226 4.547 4.320 0.002 0.000 0.283 82 A C -0.098 177.489 177.584 0.006 0.000 1.412 82 A CA -0.399 51.643 52.037 0.007 0.000 1.053 82 A CB -0.421 18.580 19.000 0.001 0.000 1.082 82 A HN 0.635 nan 8.150 nan 0.000 0.639 83 D N 0.533 120.939 120.400 0.009 0.000 2.692 83 D HA -0.128 4.513 4.640 0.002 0.000 0.233 83 D C -0.118 176.185 176.300 0.006 0.000 1.172 83 D CA 1.455 55.459 54.000 0.007 0.000 0.636 83 D CB -1.759 39.045 40.800 0.006 0.000 1.028 83 D HN 0.446 nan 8.370 nan 0.000 0.419 84 S N 0.450 116.154 115.700 0.006 0.000 2.515 84 S HA -0.027 4.444 4.470 0.002 0.000 0.285 84 S C 1.585 176.189 174.600 0.007 0.000 1.265 84 S CA -0.339 57.865 58.200 0.007 0.000 1.079 84 S CB 1.007 64.210 63.200 0.005 0.000 0.877 84 S HN 0.179 nan 8.310 nan 0.000 0.493 85 E N 1.994 122.200 120.200 0.009 0.000 2.333 85 E HA -0.177 4.175 4.350 0.002 0.000 0.198 85 E C 1.051 177.657 176.600 0.010 0.000 1.007 85 E CA 0.931 57.336 56.400 0.010 0.000 0.845 85 E CB -0.067 29.641 29.700 0.012 0.000 0.766 85 E HN 0.765 nan 8.360 nan 0.000 0.507 86 D N -0.363 120.043 120.400 0.010 0.000 2.340 86 D HA 0.004 4.645 4.640 0.002 0.000 0.220 86 D C 1.208 177.513 176.300 0.008 0.000 1.039 86 D CA 0.682 54.688 54.000 0.010 0.000 0.866 86 D CB 0.200 41.006 40.800 0.011 0.000 0.913 86 D HN 0.159 nan 8.370 nan 0.000 0.523 87 G N -0.146 108.657 108.800 0.006 0.000 2.132 87 G HA2 -0.331 3.630 3.960 0.002 0.000 0.234 87 G HA3 -0.331 3.630 3.960 0.002 0.000 0.234 87 G C 1.036 175.938 174.900 0.004 0.000 0.989 87 G CA 0.544 45.647 45.100 0.005 0.000 0.676 87 G HN 0.322 nan 8.290 nan 0.000 0.522 88 T N 0.704 115.258 114.554 -0.000 0.000 2.665 88 T HA -0.055 4.296 4.350 0.002 0.000 0.268 88 T C 2.824 177.519 174.700 -0.008 0.000 1.035 88 T CA 2.700 64.796 62.100 -0.007 0.000 1.151 88 T CB -0.391 68.471 68.868 -0.011 0.000 0.862 88 T HN 1.322 nan 8.240 nan 0.000 0.438 89 A N 1.245 124.061 122.820 -0.007 0.000 1.908 89 A HA 0.065 4.386 4.320 0.002 0.000 0.218 89 A C 2.639 180.216 177.584 -0.010 0.000 1.181 89 A CA 1.991 54.020 52.037 -0.013 0.000 0.627 89 A CB -1.371 17.621 19.000 -0.014 0.000 0.818 89 A HN 0.534 nan 8.150 nan 0.000 0.445 90 G N -0.540 108.258 108.800 -0.002 0.000 2.418 90 G HA2 -0.105 3.857 3.960 0.002 0.000 0.217 90 G HA3 -0.105 3.857 3.960 0.002 0.000 0.217 90 G C 1.512 176.430 174.900 0.029 0.000 1.158 90 G CA 1.264 46.367 45.100 0.005 0.000 0.771 90 G HN 0.333 nan 8.290 nan 0.000 0.545 91 V N 1.725 121.664 119.914 0.042 0.000 2.287 91 V HA -0.175 3.947 4.120 0.002 0.000 0.248 91 V C 3.347 179.519 176.094 0.132 0.000 1.053 91 V CA 2.130 64.490 62.300 0.100 0.000 1.027 91 V CB -1.086 30.768 31.823 0.053 0.000 0.646 91 V HN 0.479 nan 8.190 nan 0.000 0.447 92 A N 0.094 122.935 122.820 0.035 0.000 1.883 92 A HA -0.162 4.159 4.320 0.002 0.000 0.217 92 A C 2.454 180.070 177.584 0.053 0.000 1.186 92 A CA 2.409 54.455 52.037 0.014 0.000 0.624 92 A CB -0.953 18.030 19.000 -0.029 0.000 0.822 92 A HN 0.600 nan 8.150 nan 0.000 0.444 93 A N 0.391 123.224 122.820 0.022 0.000 1.883 93 A HA -0.137 4.184 4.320 0.002 0.000 0.217 93 A C 2.480 180.081 177.584 0.027 0.000 1.186 93 A CA 2.589 54.628 52.037 0.004 0.000 0.624 93 A CB -1.169 17.816 19.000 -0.025 0.000 0.822 93 A HN 1.139 nan 8.150 nan 0.000 0.444 94 S N -1.364 114.359 115.700 0.038 0.000 2.500 94 S HA -0.163 4.308 4.470 0.002 0.000 0.239 94 S C 1.449 176.028 174.600 -0.036 0.000 0.989 94 S CA 1.281 59.478 58.200 -0.005 0.000 0.951 94 S CB -0.693 62.495 63.200 -0.020 0.000 0.759 94 S HN 0.718 nan 8.310 nan 0.000 0.523 95 H N 0.343 119.418 119.070 0.009 0.000 2.586 95 H HA 0.303 4.860 4.556 0.002 0.000 0.273 95 H C 1.640 177.032 175.328 0.107 0.000 0.997 95 H CA 0.472 56.546 56.048 0.043 0.000 1.177 95 H CB 0.649 30.431 29.762 0.034 0.000 1.471 95 H HN 0.630 nan 8.280 nan 0.000 0.538 96 G N 0.697 109.593 108.800 0.160 0.000 2.184 96 G HA2 -0.206 3.755 3.960 0.002 0.000 0.206 96 G HA3 -0.206 3.755 3.960 0.002 0.000 0.206 96 G C 0.413 175.403 174.900 0.151 0.000 0.995 96 G CA 0.058 45.242 45.100 0.140 0.000 0.651 96 G HN 0.576 nan 8.290 nan 0.000 0.511 97 A N 0.080 122.961 122.820 0.102 0.000 2.304 97 A HA 0.682 5.003 4.320 0.002 0.000 0.271 97 A C 0.347 177.922 177.584 -0.015 0.000 1.091 97 A CA -0.128 51.928 52.037 0.033 0.000 0.812 97 A CB 0.402 19.393 19.000 -0.015 0.000 1.056 97 A HN 0.412 nan 8.150 nan 0.000 0.489 98 E N 0.395 120.578 120.200 -0.028 0.000 2.223 98 E HA 0.382 4.734 4.350 0.002 0.000 0.282 98 E C -1.050 175.459 176.600 -0.152 0.000 1.046 98 E CA -0.191 56.147 56.400 -0.102 0.000 0.857 98 E CB 1.062 30.754 29.700 -0.014 0.000 1.055 98 E HN 0.332 nan 8.360 nan 0.000 0.409 99 V N 4.647 124.385 119.914 -0.294 0.000 2.459 99 V HA 0.363 4.484 4.120 0.002 0.000 0.295 99 V C -0.859 174.983 176.094 -0.420 0.000 1.029 99 V CA -0.715 61.451 62.300 -0.222 0.000 0.874 99 V CB 0.455 32.198 31.823 -0.133 0.000 0.985 99 V HN 0.557 nan 8.190 nan 0.000 0.438 100 Y N 1.278 121.563 120.300 -0.025 0.000 2.545 100 Y HA 0.566 5.118 4.550 0.002 0.000 0.348 100 Y C 0.440 176.328 175.900 -0.019 0.000 1.002 100 Y CA -0.704 57.381 58.100 -0.024 0.000 1.039 100 Y CB 2.217 40.657 38.460 -0.033 0.000 1.271 100 Y HN 0.566 nan 8.280 nan 0.000 0.467 101 S N 1.059 116.849 115.700 0.149 0.000 2.537 101 S HA 0.107 4.578 4.470 0.002 0.000 0.275 101 S C 0.969 175.615 174.600 0.076 0.000 1.272 101 S CA -0.441 57.807 58.200 0.081 0.000 1.050 101 S CB 0.595 63.827 63.200 0.053 0.000 0.961 101 S HN 0.845 nan 8.310 nan 0.000 0.496 102 E N 3.711 123.941 120.200 0.051 0.000 2.267 102 E HA -0.203 4.148 4.350 0.002 0.000 0.197 102 E C 0.738 177.361 176.600 0.038 0.000 0.998 102 E CA 1.096 57.519 56.400 0.038 0.000 0.830 102 E CB -0.263 29.454 29.700 0.030 0.000 0.751 102 E HN 0.618 nan 8.360 nan 0.000 0.491 103 N N 1.342 120.064 118.700 0.037 0.000 2.424 103 N HA -0.082 4.659 4.740 0.002 0.000 0.178 103 N C 1.536 177.072 175.510 0.044 0.000 1.060 103 N CA 1.223 54.294 53.050 0.036 0.000 0.901 103 N CB 0.193 38.693 38.487 0.021 0.000 0.979 103 N HN 0.636 nan 8.380 nan 0.000 0.451 104 E N 0.310 120.539 120.200 0.048 0.000 2.340 104 E HA 0.044 4.395 4.350 0.002 0.000 0.194 104 E C 0.230 176.848 176.600 0.031 0.000 0.996 104 E CA 0.001 56.430 56.400 0.049 0.000 0.869 104 E CB 0.053 29.795 29.700 0.069 0.000 0.835 104 E HN 0.135 nan 8.360 nan 0.000 0.493 105 L N 2.198 123.427 121.223 0.010 0.000 2.380 105 L HA 0.110 4.452 4.340 0.002 0.000 0.273 105 L C 0.289 177.157 176.870 -0.003 0.000 1.138 105 L CA -0.551 54.258 54.840 -0.051 0.000 0.832 105 L CB 0.620 42.610 42.059 -0.116 0.000 1.124 105 L HN 0.203 nan 8.230 nan 0.000 0.454 106 M N 1.105 120.696 119.600 -0.016 0.000 2.210 106 M HA -0.225 4.256 4.480 0.002 0.000 0.198 106 M C 1.495 177.925 176.300 0.217 0.000 0.319 106 M CA 1.002 56.371 55.300 0.116 0.000 0.399 106 M CB -2.523 30.141 32.600 0.108 0.000 1.227 106 M HN 0.882 nan 8.290 nan 0.000 0.931 107 S N -1.137 114.629 115.700 0.110 0.000 2.500 107 S HA 0.019 4.490 4.470 0.002 0.000 0.239 107 S C 1.800 176.450 174.600 0.085 0.000 0.989 107 S CA 1.024 59.281 58.200 0.094 0.000 0.951 107 S CB -0.493 62.737 63.200 0.050 0.000 0.759 107 S HN 0.729 nan 8.310 nan 0.000 0.523 108 G N -0.559 108.278 108.800 0.062 0.000 2.625 108 G HA2 -0.030 3.931 3.960 0.002 0.000 0.214 108 G HA3 -0.030 3.931 3.960 0.002 0.000 0.214 108 G C 0.685 175.504 174.900 -0.135 0.000 1.132 108 G CA 0.221 45.289 45.100 -0.053 0.000 0.782 108 G HN 0.658 nan 8.290 nan 0.000 0.538 109 Y N 0.198 120.553 120.300 0.091 0.000 2.458 109 Y HA 0.379 4.931 4.550 0.002 0.000 0.256 109 Y C 1.720 177.676 175.900 0.094 0.000 1.159 109 Y CA 0.166 58.334 58.100 0.113 0.000 1.261 109 Y CB 0.651 39.222 38.460 0.185 0.000 1.119 109 Y HN 0.370 nan 8.280 nan 0.000 0.524 110 G N 0.270 109.169 108.800 0.166 0.000 2.698 110 G HA2 -0.223 3.739 3.960 0.002 0.000 0.225 110 G HA3 -0.223 3.739 3.960 0.002 0.000 0.225 110 G C -1.094 173.848 174.900 0.069 0.000 1.345 110 G CA -0.763 44.393 45.100 0.093 0.000 0.871 110 G HN 0.056 nan 8.290 nan 0.000 0.540 111 D N 0.696 121.091 120.400 -0.007 0.000 2.368 111 D HA 0.511 5.152 4.640 0.002 0.000 0.240 111 D C 1.052 177.290 176.300 -0.102 0.000 1.169 111 D CA 0.952 54.923 54.000 -0.048 0.000 0.906 111 D CB 0.904 41.656 40.800 -0.079 0.000 1.187 111 D HN 1.062 nan 8.370 nan 0.000 0.435 112 A N 1.954 124.737 122.820 -0.061 0.000 2.450 112 A HA 0.075 4.396 4.320 0.002 0.000 0.255 112 A C 0.039 177.550 177.584 -0.121 0.000 1.096 112 A CA -0.211 51.809 52.037 -0.029 0.000 0.778 112 A CB 0.067 19.078 19.000 0.018 0.000 1.031 112 A HN 0.512 nan 8.150 nan 0.000 0.494 113 H N 2.433 121.506 119.070 0.004 0.000 2.982 113 H HA 0.364 4.921 4.556 0.002 0.000 0.261 113 H C 1.328 176.619 175.328 -0.060 0.000 1.603 113 H CA 1.088 57.121 56.048 -0.024 0.000 1.398 113 H CB -0.271 29.474 29.762 -0.029 0.000 1.693 113 H HN 1.247 nan 8.280 nan 0.000 0.535 114 G N 1.867 110.659 108.800 -0.014 0.000 2.752 114 G HA2 -0.350 3.611 3.960 0.002 0.000 0.234 114 G HA3 -0.350 3.611 3.960 0.002 0.000 0.234 114 G C 0.970 175.800 174.900 -0.116 0.000 1.367 114 G CA 0.204 45.237 45.100 -0.112 0.000 0.879 114 G HN 0.545 nan 8.290 nan 0.000 0.563 115 K N -0.098 120.162 120.400 -0.234 0.000 2.063 115 K HA -0.080 4.241 4.320 0.002 0.000 0.208 115 K C 2.813 179.384 176.600 -0.048 0.000 1.048 115 K CA 2.473 58.669 56.287 -0.151 0.000 0.928 115 K CB -0.920 31.443 32.500 -0.228 0.000 0.713 115 K HN 0.854 nan 8.250 nan 0.000 0.442 116 G N 0.949 109.716 108.800 -0.055 0.000 2.440 116 G HA2 -0.305 3.656 3.960 0.002 0.000 0.218 116 G HA3 -0.305 3.656 3.960 0.002 0.000 0.218 116 G C 1.278 176.269 174.900 0.152 0.000 1.154 116 G CA 1.155 46.285 45.100 0.051 0.000 0.767 116 G HN 0.353 nan 8.290 nan 0.000 0.552 117 D N 0.768 121.223 120.400 0.090 0.000 2.117 117 D HA -0.014 4.628 4.640 0.002 0.000 0.197 117 D C 2.849 179.246 176.300 0.162 0.000 0.987 117 D CA 1.197 55.280 54.000 0.139 0.000 0.829 117 D CB -0.386 40.482 40.800 0.113 0.000 0.961 117 D HN 0.235 nan 8.370 nan 0.000 0.460 118 A N 0.243 123.120 122.820 0.095 0.000 1.908 118 A HA -0.182 4.139 4.320 0.002 0.000 0.218 118 A C 2.363 180.006 177.584 0.098 0.000 1.181 118 A CA 1.633 53.714 52.037 0.074 0.000 0.627 118 A CB -0.556 18.471 19.000 0.046 0.000 0.818 118 A HN 0.261 nan 8.150 nan 0.000 0.445 119 M N -2.710 116.980 119.600 0.150 0.000 2.132 119 M HA -0.129 4.352 4.480 0.002 0.000 0.263 119 M C 2.110 178.501 176.300 0.152 0.000 1.065 119 M CA 1.758 57.194 55.300 0.228 0.000 1.122 119 M CB -0.377 32.304 32.600 0.135 0.000 1.365 119 M HN 0.727 nan 8.290 nan 0.000 0.411 120 W N 1.765 122.954 121.300 -0.185 0.000 2.354 120 W HA -0.163 4.499 4.660 0.002 0.000 0.315 120 W C 2.276 178.579 176.519 -0.361 0.000 1.206 120 W CA 1.597 58.556 57.345 -0.642 0.000 1.290 120 W CB -0.283 28.849 29.460 -0.546 0.000 1.152 120 W HN 0.014 nan 8.180 nan 0.000 0.489 121 R N 0.109 120.498 120.500 -0.185 0.000 2.159 121 R HA -0.123 4.218 4.340 0.002 0.000 0.237 121 R C 2.335 178.444 176.300 -0.319 0.000 1.131 121 R CA 1.338 57.238 56.100 -0.335 0.000 0.982 121 R CB -0.992 29.248 30.300 -0.099 0.000 0.868 121 R HN 0.262 nan 8.270 nan 0.000 0.453 122 A N 1.535 124.238 122.820 -0.196 0.000 1.978 122 A HA -0.144 4.177 4.320 0.002 0.000 0.220 122 A C 2.164 179.591 177.584 -0.261 0.000 1.170 122 A CA 1.150 53.076 52.037 -0.185 0.000 0.636 122 A CB -0.519 18.441 19.000 -0.067 0.000 0.810 122 A HN 0.197 nan 8.150 nan 0.000 0.448 123 L N 0.515 121.554 121.223 -0.307 0.000 2.079 123 L HA -0.227 4.114 4.340 0.002 0.000 0.210 123 L C 2.936 179.629 176.870 -0.296 0.000 1.081 123 L CA 1.624 56.290 54.840 -0.289 0.000 0.752 123 L CB -0.655 41.200 42.059 -0.339 0.000 0.896 123 L HN 0.641 nan 8.230 nan 0.000 0.433 124 S N -0.300 115.175 115.700 -0.375 0.000 2.465 124 S HA -0.108 4.364 4.470 0.002 0.000 0.241 124 S C 1.442 175.872 174.600 -0.283 0.000 1.000 124 S CA 1.179 59.183 58.200 -0.326 0.000 0.964 124 S CB -0.398 62.589 63.200 -0.355 0.000 0.763 124 S HN 0.400 nan 8.310 nan 0.000 0.512 125 V N -1.319 118.402 119.914 -0.321 0.000 3.398 125 V HA 0.347 4.468 4.120 0.002 0.000 0.298 125 V C 0.629 176.595 176.094 -0.214 0.000 1.496 125 V CA -0.006 62.098 62.300 -0.327 0.000 1.044 125 V CB -0.744 30.683 31.823 -0.659 0.000 0.880 125 V HN 0.529 nan 8.190 nan 0.000 0.443 126 T N -0.693 113.748 114.554 -0.189 0.000 2.870 126 T HA 0.392 4.743 4.350 0.002 0.000 0.300 126 T C 0.678 175.323 174.700 -0.091 0.000 0.989 126 T CA -0.119 61.901 62.100 -0.134 0.000 1.139 126 T CB 1.366 70.142 68.868 -0.154 0.000 0.920 126 T HN 0.437 nan 8.240 nan 0.000 0.537 127 R N 1.842 122.305 120.500 -0.061 0.000 2.334 127 R HA 0.237 4.579 4.340 0.002 0.000 0.212 127 R C 1.365 177.648 176.300 -0.027 0.000 0.897 127 R CA -0.090 55.986 56.100 -0.039 0.000 1.056 127 R CB 0.483 30.769 30.300 -0.023 0.000 1.046 127 R HN 0.837 nan 8.270 nan 0.000 0.513 128 G N 0.100 108.882 108.800 -0.030 0.000 2.507 128 G HA2 0.012 3.973 3.960 0.002 0.000 0.271 128 G HA3 0.012 3.973 3.960 0.002 0.000 0.271 128 G C 0.039 174.937 174.900 -0.003 0.000 1.189 128 G CA -0.494 44.595 45.100 -0.017 0.000 0.859 128 G HN -0.027 nan 8.290 nan 0.000 0.542 129 D N -0.137 120.264 120.400 0.003 0.000 2.144 129 D HA -0.061 4.580 4.640 0.002 0.000 0.200 129 D C 1.051 177.366 176.300 0.025 0.000 0.978 129 D CA 1.046 55.053 54.000 0.013 0.000 0.833 129 D CB 0.209 41.014 40.800 0.008 0.000 0.961 129 D HN 0.141 nan 8.370 nan 0.000 0.470 130 L N 0.399 121.635 121.223 0.021 0.000 2.330 130 L HA 0.426 4.768 4.340 0.002 0.000 0.271 130 L C -0.474 176.417 176.870 0.035 0.000 1.013 130 L CA -0.817 54.046 54.840 0.038 0.000 0.816 130 L CB 2.783 44.853 42.059 0.019 0.000 1.287 130 L HN -0.352 nan 8.230 nan 0.000 0.435 131 V N 3.380 123.352 119.914 0.097 0.000 2.409 131 V HA 0.293 4.414 4.120 0.002 0.000 0.290 131 V C -0.567 175.484 176.094 -0.072 0.000 1.017 131 V CA -0.456 61.836 62.300 -0.014 0.000 0.841 131 V CB 1.814 33.654 31.823 0.028 0.000 1.003 131 V HN 0.434 nan 8.190 nan 0.000 0.426 132 L N 6.414 127.518 121.223 -0.198 0.000 2.262 132 L HA 0.601 4.942 4.340 0.002 0.000 0.288 132 L C -0.874 175.782 176.870 -0.357 0.000 1.035 132 L CA 0.004 54.728 54.840 -0.192 0.000 0.820 132 L CB 0.509 42.508 42.059 -0.099 0.000 1.204 132 L HN 0.516 nan 8.230 nan 0.000 0.424 133 Y N 5.672 125.717 120.300 -0.426 0.000 2.319 133 Y HA 0.546 5.098 4.550 0.002 0.000 0.328 133 Y C 0.260 175.984 175.900 -0.293 0.000 1.133 133 Y CA 0.188 58.008 58.100 -0.466 0.000 1.265 133 Y CB 0.900 38.850 38.460 -0.850 0.000 1.218 133 Y HN 0.477 nan 8.280 nan 0.000 0.508 134 I N 2.946 123.510 120.570 -0.010 0.000 2.686 134 I HA 0.222 4.393 4.170 0.002 0.000 0.295 134 I C -1.001 175.139 176.117 0.039 0.000 1.114 134 I CA -1.096 60.219 61.300 0.026 0.000 1.038 134 I CB 2.048 40.053 38.000 0.008 0.000 1.238 134 I HN 0.459 nan 8.210 nan 0.000 0.420 135 D N 3.114 123.555 120.400 0.068 0.000 2.313 135 D HA 0.404 5.045 4.640 0.002 0.000 0.247 135 D C 0.392 176.692 176.300 0.000 0.000 1.094 135 D CA -0.005 54.026 54.000 0.052 0.000 0.925 135 D CB 1.999 42.844 40.800 0.075 0.000 1.188 135 D HN 0.653 nan 8.370 nan 0.000 0.430 136 A N 1.244 124.053 122.820 -0.019 0.000 2.431 136 A HA 0.030 4.351 4.320 0.002 0.000 0.239 136 A C 0.814 178.366 177.584 -0.053 0.000 1.230 136 A CA -0.154 51.841 52.037 -0.071 0.000 0.928 136 A CB 0.144 19.103 19.000 -0.068 0.000 1.006 136 A HN 0.461 nan 8.150 nan 0.000 0.520 137 D N -0.871 119.520 120.400 -0.015 0.000 2.349 137 D HA 0.024 4.666 4.640 0.002 0.000 0.214 137 D C 0.012 176.311 176.300 -0.002 0.000 1.063 137 D CA 0.285 54.281 54.000 -0.007 0.000 0.847 137 D CB -0.876 39.930 40.800 0.009 0.000 0.933 137 D HN 0.030 nan 8.370 nan 0.000 0.513 138 T N 1.238 115.798 114.554 0.010 0.000 2.754 138 T HA 0.071 4.423 4.350 0.002 0.000 0.282 138 T C 1.121 175.845 174.700 0.039 0.000 0.923 138 T CA -0.232 61.892 62.100 0.040 0.000 1.164 138 T CB 1.317 70.267 68.868 0.138 0.000 0.873 138 T HN 0.083 nan 8.240 nan 0.000 0.537 139 R N 2.070 122.581 120.500 0.019 0.000 2.115 139 R HA -0.048 4.293 4.340 0.002 0.000 0.230 139 R C 0.286 176.603 176.300 0.029 0.000 1.111 139 R CA 1.074 57.184 56.100 0.015 0.000 0.976 139 R CB 0.282 30.586 30.300 0.007 0.000 0.870 139 R HN 0.522 nan 8.270 nan 0.000 0.445 140 D N -0.687 119.735 120.400 0.035 0.000 2.473 140 D HA 0.100 4.741 4.640 0.002 0.000 0.253 140 D C -1.840 174.498 176.300 0.063 0.000 1.233 140 D CA -0.580 53.446 54.000 0.044 0.000 0.908 140 D CB 0.560 41.365 40.800 0.009 0.000 1.170 140 D HN -0.065 nan 8.370 nan 0.000 0.558 141 F N 3.621 123.536 119.950 -0.058 0.000 2.415 141 F HA 0.564 5.092 4.527 0.002 0.000 0.348 141 F C -0.153 175.610 175.800 -0.061 0.000 1.119 141 F CA -0.563 57.394 58.000 -0.071 0.000 1.069 141 F CB 0.773 39.732 39.000 -0.070 0.000 1.124 141 F HN 0.190 nan 8.300 nan 0.000 0.472 142 R N 6.231 126.348 120.500 -0.639 0.000 2.732 142 R HA 0.398 4.739 4.340 0.002 0.000 0.278 142 R C -1.904 174.017 176.300 -0.631 0.000 0.976 142 R CA -1.710 54.122 56.100 -0.448 0.000 0.963 142 R CB 1.032 31.142 30.300 -0.317 0.000 1.150 142 R HN 0.347 nan 8.270 nan 0.000 0.478 143 P HA -0.268 nan 4.420 nan 0.000 0.216 143 P C 0.837 177.985 177.300 -0.254 0.000 1.150 143 P CA 1.252 64.323 63.100 -0.048 0.000 0.843 143 P CB 0.238 32.069 31.700 0.218 0.000 0.787 144 Q N -0.548 118.881 119.800 -0.619 0.000 2.369 144 Q HA -0.089 4.252 4.340 0.002 0.000 0.206 144 Q C 1.654 177.183 176.000 -0.785 0.000 0.963 144 Q CA 1.202 56.269 55.803 -1.227 0.000 0.894 144 Q CB -1.215 26.665 28.738 -1.430 0.000 0.965 144 Q HN 0.217 nan 8.270 nan 0.000 0.475 145 L N 0.986 121.806 121.223 -0.672 0.000 2.353 145 L HA -0.052 4.290 4.340 0.002 0.000 0.220 145 L C 2.262 179.010 176.870 -0.205 0.000 1.133 145 L CA 1.651 56.206 54.840 -0.474 0.000 0.798 145 L CB -0.634 41.006 42.059 -0.697 0.000 0.922 145 L HN 0.350 nan 8.230 nan 0.000 0.445 146 A N -1.419 121.299 122.820 -0.171 0.000 1.944 146 A HA -0.029 4.292 4.320 0.002 0.000 0.207 146 A C 1.982 179.583 177.584 0.027 0.000 1.265 146 A CA 0.760 52.832 52.037 0.058 0.000 0.712 146 A CB -0.474 18.656 19.000 0.217 0.000 0.915 146 A HN 0.460 nan 8.150 nan 0.000 0.470 147 Y N -1.434 118.855 120.300 -0.018 0.000 2.509 147 Y HA 0.395 4.947 4.550 0.002 0.000 0.270 147 Y C 1.972 177.861 175.900 -0.019 0.000 1.103 147 Y CA 0.033 58.127 58.100 -0.011 0.000 1.278 147 Y CB -1.068 37.402 38.460 0.016 0.000 1.087 147 Y HN 0.097 nan 8.280 nan 0.000 0.542 148 G N 2.172 110.760 108.800 -0.353 0.000 2.631 148 G HA2 -0.373 3.588 3.960 0.002 0.000 0.219 148 G HA3 -0.373 3.588 3.960 0.002 0.000 0.219 148 G C 1.654 176.512 174.900 -0.071 0.000 1.214 148 G CA 2.920 47.935 45.100 -0.143 0.000 0.785 148 G HN 0.649 nan 8.290 nan 0.000 0.596 149 V N -0.582 119.292 119.914 -0.067 0.000 2.720 149 V HA -0.015 4.106 4.120 0.002 0.000 0.256 149 V C 2.689 178.697 176.094 -0.143 0.000 1.082 149 V CA 1.638 63.900 62.300 -0.064 0.000 1.101 149 V CB -0.571 31.250 31.823 -0.004 0.000 0.693 149 V HN 0.362 nan 8.190 nan 0.000 0.479 150 L N 1.124 122.269 121.223 -0.130 0.000 2.275 150 L HA 0.045 4.386 4.340 0.002 0.000 0.215 150 L C 2.806 179.475 176.870 -0.336 0.000 1.119 150 L CA 1.232 55.982 54.840 -0.150 0.000 0.790 150 L CB -1.300 40.728 42.059 -0.051 0.000 0.919 150 L HN 0.499 nan 8.230 nan 0.000 0.443 151 G N 1.431 109.836 108.800 -0.658 0.000 2.628 151 G HA2 -0.254 3.708 3.960 0.002 0.000 0.217 151 G HA3 -0.254 3.708 3.960 0.002 0.000 0.217 151 G C -0.708 173.543 174.900 -1.082 0.000 1.240 151 G CA 0.995 45.167 45.100 -1.546 0.000 0.792 151 G HN 0.304 nan 8.290 nan 0.000 0.593 152 P HA -0.062 nan 4.420 nan 0.000 0.215 152 P C 2.295 179.457 177.300 -0.229 0.000 1.153 152 P CA 2.017 64.826 63.100 -0.485 0.000 0.853 152 P CB -0.380 31.093 31.700 -0.378 0.000 0.788 153 V N -3.077 116.730 119.914 -0.178 0.000 2.594 153 V HA -0.172 3.949 4.120 0.002 0.000 0.253 153 V C 2.119 178.166 176.094 -0.078 0.000 1.069 153 V CA 1.643 63.894 62.300 -0.082 0.000 1.082 153 V CB -1.674 30.119 31.823 -0.051 0.000 0.680 153 V HN 0.046 nan 8.190 nan 0.000 0.469 154 L N -0.716 120.433 121.223 -0.124 0.000 2.354 154 L HA 0.176 4.518 4.340 0.002 0.000 0.212 154 L C 2.471 179.313 176.870 -0.048 0.000 1.091 154 L CA 1.083 55.877 54.840 -0.078 0.000 0.828 154 L CB -0.116 41.894 42.059 -0.081 0.000 0.973 154 L HN 0.320 nan 8.230 nan 0.000 0.461 155 E N -1.255 118.907 120.200 -0.063 0.000 2.508 155 E HA 0.142 4.493 4.350 0.002 0.000 0.217 155 E C -0.266 176.346 176.600 0.019 0.000 0.896 155 E CA -0.042 56.364 56.400 0.010 0.000 1.118 155 E CB 1.483 31.244 29.700 0.102 0.000 1.133 155 E HN 0.031 nan 8.360 nan 0.000 0.526 156 V N 3.925 123.830 119.914 -0.015 0.000 2.347 156 V HA 0.262 4.383 4.120 0.002 0.000 0.280 156 V C -2.400 173.714 176.094 0.033 0.000 1.021 156 V CA -2.056 60.258 62.300 0.023 0.000 0.847 156 V CB 1.019 32.856 31.823 0.023 0.000 0.990 156 V HN -0.010 nan 8.190 nan 0.000 0.444 157 P HA 0.260 nan 4.420 nan 0.000 0.266 157 P C 1.063 178.396 177.300 0.055 0.000 1.195 157 P CA 1.168 64.294 63.100 0.042 0.000 0.768 157 P CB 0.756 32.480 31.700 0.040 0.000 0.838 158 G N 1.108 109.939 108.800 0.052 0.000 2.253 158 G HA2 -0.235 3.727 3.960 0.002 0.000 0.251 158 G HA3 -0.235 3.727 3.960 0.002 0.000 0.251 158 G C 0.087 175.037 174.900 0.084 0.000 0.998 158 G CA -0.038 45.101 45.100 0.064 0.000 0.621 158 G HN 0.545 nan 8.290 nan 0.000 0.524 159 V N 1.542 121.508 119.914 0.087 0.000 2.427 159 V HA 0.394 4.515 4.120 0.002 0.000 0.268 159 V C 1.462 177.617 176.094 0.102 0.000 1.046 159 V CA 0.523 62.893 62.300 0.117 0.000 0.970 159 V CB 1.160 33.046 31.823 0.104 0.000 1.001 159 V HN 0.428 nan 8.190 nan 0.000 0.476 160 R N 3.280 123.865 120.500 0.141 0.000 2.335 160 R HA 0.291 4.633 4.340 0.002 0.000 0.210 160 R C -0.310 176.104 176.300 0.190 0.000 0.892 160 R CA 0.184 56.356 56.100 0.120 0.000 1.048 160 R CB 0.749 31.102 30.300 0.088 0.000 1.067 160 R HN 0.582 nan 8.270 nan 0.000 0.524 161 F N 0.963 120.956 119.950 0.071 0.000 2.607 161 F HA 0.369 4.897 4.527 0.002 0.000 0.322 161 F C -1.466 174.457 175.800 0.205 0.000 1.176 161 F CA -0.926 57.139 58.000 0.109 0.000 0.977 161 F CB 1.535 40.573 39.000 0.064 0.000 1.242 161 F HN -0.406 nan 8.300 nan 0.000 0.465 162 V N 5.621 125.410 119.914 -0.208 0.000 2.487 162 V HA 0.488 4.609 4.120 0.002 0.000 0.298 162 V C -0.598 175.426 176.094 -0.115 0.000 1.028 162 V CA -0.860 61.423 62.300 -0.028 0.000 0.860 162 V CB 1.807 33.629 31.823 -0.002 0.000 0.991 162 V HN 0.676 nan 8.190 nan 0.000 0.427 163 K N 2.944 123.435 120.400 0.152 0.000 2.156 163 K HA 0.825 5.147 4.320 0.002 0.000 0.254 163 K C -0.028 176.720 176.600 0.247 0.000 0.950 163 K CA -0.192 56.221 56.287 0.210 0.000 0.849 163 K CB 1.780 34.489 32.500 0.349 0.000 1.100 163 K HN 0.874 nan 8.250 nan 0.000 0.434 164 A N 1.788 124.745 122.820 0.228 0.000 2.371 164 A HA 0.650 4.971 4.320 0.002 0.000 0.257 164 A C -0.681 176.976 177.584 0.121 0.000 1.089 164 A CA -0.028 52.132 52.037 0.205 0.000 0.794 164 A CB 0.386 19.555 19.000 0.283 0.000 1.029 164 A HN 0.745 nan 8.150 nan 0.000 0.488 165 A N 0.821 123.691 122.820 0.083 0.000 2.435 165 A HA 0.929 5.250 4.320 0.002 0.000 0.304 165 A C -0.846 176.728 177.584 -0.016 0.000 1.064 165 A CA -0.449 51.538 52.037 -0.083 0.000 0.727 165 A CB 1.003 20.027 19.000 0.039 0.000 1.284 165 A HN 1.932 nan 8.150 nan 0.000 0.415 166 Y N -1.362 118.997 120.300 0.098 0.000 2.779 166 Y HA 0.749 5.300 4.550 0.002 0.000 0.340 166 Y C -0.767 175.173 175.900 0.067 0.000 1.252 166 Y CA -1.200 56.941 58.100 0.067 0.000 1.072 166 Y CB 0.647 39.127 38.460 0.034 0.000 1.343 166 Y HN 0.976 nan 8.280 nan 0.000 0.450 167 R N 1.003 121.708 120.500 0.342 0.000 2.854 167 R HA 0.796 5.138 4.340 0.002 0.000 0.271 167 R C -1.350 175.059 176.300 0.182 0.000 0.994 167 R CA -1.197 55.035 56.100 0.221 0.000 0.945 167 R CB 2.387 32.769 30.300 0.136 0.000 1.194 167 R HN 0.934 nan 8.270 nan 0.000 0.476 168 R N 1.510 122.091 120.500 0.135 0.000 2.308 168 R HA 0.436 4.778 4.340 0.002 0.000 0.305 168 R C -2.299 174.035 176.300 0.057 0.000 1.053 168 R CA -1.615 54.535 56.100 0.085 0.000 0.957 168 R CB 0.429 30.777 30.300 0.080 0.000 1.022 168 R HN 0.376 nan 8.270 nan 0.000 0.461 178 E N 2.536 122.757 120.200 0.035 0.000 3.386 178 E HA 0.124 4.476 4.350 0.002 0.000 0.236 178 E C -1.189 175.438 176.600 0.044 0.000 1.227 178 E CA -0.684 55.740 56.400 0.039 0.000 0.970 178 E CB 0.663 30.380 29.700 0.029 0.000 1.343 178 E HN 0.333 nan 8.360 nan 0.000 0.397 179 D N 0.927 121.360 120.400 0.056 0.000 2.426 179 D HA -0.013 4.628 4.640 0.002 0.000 0.261 179 D C 0.875 177.208 176.300 0.056 0.000 1.245 179 D CA 0.475 54.513 54.000 0.062 0.000 0.917 179 D CB 0.667 41.519 40.800 0.086 0.000 1.123 179 D HN 0.493 nan 8.370 nan 0.000 0.508 180 G N 2.642 111.469 108.800 0.045 0.000 3.609 180 G HA2 0.525 4.486 3.960 0.002 0.000 0.280 180 G HA3 0.525 4.486 3.960 0.002 0.000 0.280 180 G C 0.662 175.581 174.900 0.032 0.000 1.155 180 G CA 0.148 45.272 45.100 0.039 0.000 0.876 180 G HN 0.871 nan 8.290 nan 0.000 0.535 181 G N -1.388 107.435 108.800 0.039 0.000 2.592 181 G HA2 0.407 4.368 3.960 0.002 0.000 0.684 181 G HA3 0.407 4.368 3.960 0.002 0.000 0.684 181 G C 0.456 175.386 174.900 0.049 0.000 1.291 181 G CA -0.328 44.796 45.100 0.040 0.000 0.891 181 G HN 0.992 nan 8.290 nan 0.000 0.544 182 G N -0.993 107.838 108.800 0.052 0.000 2.653 182 G HA2 0.463 4.425 3.960 0.002 0.000 0.265 182 G HA3 0.463 4.425 3.960 0.002 0.000 0.265 182 G C 1.090 175.993 174.900 0.005 0.000 1.237 182 G CA 0.544 45.666 45.100 0.035 0.000 0.946 182 G HN 0.887 nan 8.290 nan 0.000 0.522 183 R N -1.447 119.050 120.500 -0.005 0.000 2.091 183 R HA -0.103 4.239 4.340 0.002 0.000 0.238 183 R C 2.599 178.878 176.300 -0.035 0.000 1.136 183 R CA 1.278 57.370 56.100 -0.014 0.000 0.959 183 R CB -0.454 29.837 30.300 -0.015 0.000 0.856 183 R HN 0.315 nan 8.270 nan 0.000 0.437 184 V N -0.075 119.805 119.914 -0.057 0.000 2.453 184 V HA -0.189 3.932 4.120 0.002 0.000 0.247 184 V C 2.020 178.059 176.094 -0.093 0.000 1.048 184 V CA 2.001 64.253 62.300 -0.081 0.000 1.049 184 V CB -0.422 31.335 31.823 -0.109 0.000 0.672 184 V HN 0.381 nan 8.190 nan 0.000 0.457 185 T N -0.442 114.067 114.554 -0.075 0.000 2.777 185 T HA -0.145 4.207 4.350 0.002 0.000 0.266 185 T C 1.899 176.552 174.700 -0.079 0.000 1.040 185 T CA 1.351 63.398 62.100 -0.088 0.000 1.141 185 T CB -0.167 68.676 68.868 -0.042 0.000 0.868 185 T HN 0.478 nan 8.240 nan 0.000 0.444 186 E N 0.795 120.970 120.200 -0.043 0.000 2.107 186 E HA 0.053 4.404 4.350 0.002 0.000 0.191 186 E C 1.970 178.549 176.600 -0.035 0.000 0.982 186 E CA 0.829 57.212 56.400 -0.027 0.000 0.809 186 E CB -0.031 29.665 29.700 -0.006 0.000 0.756 186 E HN 0.464 nan 8.360 nan 0.000 0.459 187 L N -0.257 120.943 121.223 -0.038 0.000 2.664 187 L HA 0.129 4.470 4.340 0.002 0.000 0.233 187 L C 1.540 178.388 176.870 -0.037 0.000 1.113 187 L CA 0.310 55.134 54.840 -0.027 0.000 0.896 187 L CB 0.411 42.465 42.059 -0.010 0.000 1.163 187 L HN 0.017 nan 8.230 nan 0.000 0.497 188 T N -1.022 113.488 114.554 -0.073 0.000 3.221 188 T HA 0.227 4.578 4.350 0.002 0.000 0.250 188 T C 1.882 176.477 174.700 -0.176 0.000 0.988 188 T CA 0.558 62.605 62.100 -0.088 0.000 1.163 188 T CB 0.071 68.889 68.868 -0.083 0.000 1.098 188 T HN 0.132 nan 8.240 nan 0.000 0.422 189 A N 2.313 124.962 122.820 -0.284 0.000 1.845 189 A HA -0.071 4.250 4.320 0.002 0.000 0.215 189 A C 2.185 179.378 177.584 -0.652 0.000 1.195 189 A CA 1.756 53.423 52.037 -0.617 0.000 0.616 189 A CB -0.596 18.030 19.000 -0.624 0.000 0.832 189 A HN 0.423 nan 8.150 nan 0.000 0.443 190 K N -0.595 119.612 120.400 -0.322 0.000 2.063 190 K HA -0.106 4.216 4.320 0.002 0.000 0.208 190 K C -0.692 175.888 176.600 -0.033 0.000 1.048 190 K CA 1.766 57.984 56.287 -0.116 0.000 0.928 190 K CB -0.999 31.485 32.500 -0.026 0.000 0.713 190 K HN 0.368 nan 8.250 nan 0.000 0.442 191 P HA -0.135 nan 4.420 nan 0.000 0.216 191 P C 1.216 178.527 177.300 0.018 0.000 1.153 191 P CA 1.087 64.178 63.100 -0.014 0.000 0.848 191 P CB 0.090 31.779 31.700 -0.018 0.000 0.787 192 L N -2.318 118.925 121.223 0.035 0.000 2.046 192 L HA -0.168 4.173 4.340 0.002 0.000 0.208 192 L C 2.422 179.525 176.870 0.389 0.000 1.077 192 L CA 1.348 56.310 54.840 0.204 0.000 0.747 192 L CB -0.825 41.357 42.059 0.205 0.000 0.896 192 L HN -0.069 nan 8.230 nan 0.000 0.432 193 F N 0.327 120.362 119.950 0.141 0.000 2.102 193 F HA -0.205 4.324 4.527 0.003 0.000 0.298 193 F C 2.574 178.425 175.800 0.085 0.000 1.105 193 F CA 0.916 59.014 58.000 0.163 0.000 1.239 193 F CB -1.310 37.750 39.000 0.100 0.000 0.991 193 F HN 0.197 nan 8.300 nan 0.000 0.474 194 N N 0.446 119.280 118.700 0.223 0.000 2.192 194 N HA -0.202 4.539 4.740 0.002 0.000 0.188 194 N C 2.071 177.566 175.510 -0.025 0.000 1.013 194 N CA 1.067 54.163 53.050 0.078 0.000 0.863 194 N CB -0.299 38.208 38.487 0.034 0.000 0.990 194 N HN 0.309 nan 8.380 nan 0.000 0.430 195 L N -1.054 120.105 121.223 -0.105 0.000 2.145 195 L HA 0.052 4.393 4.340 0.002 0.000 0.201 195 L C 1.192 177.795 176.870 -0.445 0.000 1.075 195 L CA 0.821 55.439 54.840 -0.369 0.000 0.773 195 L CB 0.034 41.708 42.059 -0.641 0.000 0.936 195 L HN -0.063 nan 8.230 nan 0.000 0.451 196 F N -2.012 117.914 119.950 -0.040 0.000 2.678 196 F HA 0.167 4.695 4.527 0.002 0.000 0.291 196 F C -0.035 175.393 175.800 -0.620 0.000 1.123 196 F CA -0.159 57.671 58.000 -0.284 0.000 1.395 196 F CB 0.308 39.163 39.000 -0.241 0.000 1.121 196 F HN -0.096 nan 8.300 nan 0.000 0.592 197 Y N -0.615 119.758 120.300 0.121 0.000 2.497 197 Y HA 0.332 4.883 4.550 0.002 0.000 0.333 197 Y C -2.015 173.840 175.900 -0.075 0.000 1.046 197 Y CA -2.596 55.472 58.100 -0.054 0.000 1.160 197 Y CB 0.160 38.463 38.460 -0.262 0.000 1.123 197 Y HN -0.143 nan 8.280 nan 0.000 0.638 198 P HA -0.222 nan 4.420 nan 0.000 0.217 198 P C 0.979 178.282 177.300 0.004 0.000 1.151 198 P CA 1.776 64.889 63.100 0.022 0.000 0.849 198 P CB 0.425 32.119 31.700 -0.010 0.000 0.787 199 E N -0.929 119.253 120.200 -0.030 0.000 2.265 199 E HA -0.107 4.244 4.350 0.002 0.000 0.196 199 E C 1.531 178.034 176.600 -0.162 0.000 0.996 199 E CA 0.669 57.010 56.400 -0.099 0.000 0.832 199 E CB -0.458 29.175 29.700 -0.112 0.000 0.756 199 E HN 0.315 nan 8.360 nan 0.000 0.491 200 L N -0.280 120.875 121.223 -0.114 0.000 2.592 200 L HA 0.188 4.529 4.340 0.002 0.000 0.227 200 L C 2.083 179.072 176.870 0.199 0.000 1.127 200 L CA -0.097 54.716 54.840 -0.044 0.000 0.884 200 L CB 0.033 41.809 42.059 -0.471 0.000 1.065 200 L HN 0.079 nan 8.230 nan 0.000 0.457 201 A N 0.555 123.461 122.820 0.143 0.000 2.172 201 A HA -0.011 4.311 4.320 0.002 0.000 0.216 201 A C 2.269 179.969 177.584 0.193 0.000 1.154 201 A CA 1.282 53.435 52.037 0.193 0.000 0.701 201 A CB -0.649 18.424 19.000 0.121 0.000 0.789 201 A HN 0.418 nan 8.150 nan 0.000 0.465 202 G N -1.021 107.886 108.800 0.178 0.000 2.484 202 G HA2 0.104 4.065 3.960 0.002 0.000 0.218 202 G HA3 0.104 4.065 3.960 0.002 0.000 0.218 202 G C 0.372 175.553 174.900 0.468 0.000 1.130 202 G CA -0.137 45.190 45.100 0.377 0.000 0.784 202 G HN 0.368 nan 8.290 nan 0.000 0.543 203 F N 0.452 120.584 119.950 0.304 0.000 2.495 203 F HA 0.212 4.741 4.527 0.002 0.000 0.365 203 F C 1.490 177.432 175.800 0.236 0.000 1.090 203 F CA -0.395 57.789 58.000 0.306 0.000 1.235 203 F CB 1.618 40.730 39.000 0.187 0.000 1.119 203 F HN -0.194 nan 8.300 nan 0.000 0.562 204 V N 1.587 121.716 119.914 0.359 0.000 2.407 204 V HA -0.139 3.982 4.120 0.002 0.000 0.245 204 V C 0.920 177.071 176.094 0.096 0.000 1.041 204 V CA 1.332 63.751 62.300 0.198 0.000 1.040 204 V CB -0.397 31.506 31.823 0.135 0.000 0.671 204 V HN 0.628 nan 8.190 nan 0.000 0.455 205 Q N -0.726 119.120 119.800 0.076 0.000 2.849 205 Q HA 0.263 4.605 4.340 0.002 0.000 0.289 205 Q C -1.979 174.061 176.000 0.067 0.000 1.012 205 Q CA -1.744 54.038 55.803 -0.035 0.000 0.899 205 Q CB 1.065 29.594 28.738 -0.349 0.000 1.235 205 Q HN 0.376 nan 8.270 nan 0.000 0.457 206 P HA -0.151 nan 4.420 nan 0.000 0.216 206 P C 0.770 178.053 177.300 -0.028 0.000 1.150 206 P CA 1.266 64.397 63.100 0.051 0.000 0.843 206 P CB 0.304 32.114 31.700 0.183 0.000 0.787 207 L N -2.326 118.892 121.223 -0.008 0.000 2.741 207 L HA 0.336 4.678 4.340 0.002 0.000 0.237 207 L C 0.894 177.802 176.870 0.063 0.000 1.178 207 L CA -0.811 54.023 54.840 -0.011 0.000 0.973 207 L CB -0.568 41.476 42.059 -0.026 0.000 1.255 207 L HN -0.150 nan 8.230 nan 0.000 0.498 208 A N 0.329 123.208 122.820 0.098 0.000 2.520 208 A HA 0.338 4.659 4.320 0.002 0.000 0.235 208 A C 1.467 179.245 177.584 0.323 0.000 1.065 208 A CA 0.625 52.802 52.037 0.233 0.000 0.764 208 A CB 0.408 19.550 19.000 0.237 0.000 1.002 208 A HN 0.410 nan 8.150 nan 0.000 0.502 209 G N 0.604 109.606 108.800 0.336 0.000 2.494 209 G HA2 0.149 4.110 3.960 0.002 0.000 0.216 209 G HA3 0.149 4.110 3.960 0.002 0.000 0.216 209 G C 0.271 175.370 174.900 0.332 0.000 1.140 209 G CA 0.322 45.622 45.100 0.334 0.000 0.801 209 G HN 0.740 nan 8.290 nan 0.000 0.536 210 E N 0.513 120.905 120.200 0.320 0.000 2.180 210 E HA 0.505 4.857 4.350 0.002 0.000 0.283 210 E C -0.596 176.202 176.600 0.329 0.000 1.061 210 E CA -0.306 56.223 56.400 0.215 0.000 0.861 210 E CB 0.417 30.228 29.700 0.184 0.000 1.056 210 E HN 0.415 nan 8.360 nan 0.000 0.407 211 F N 0.321 120.330 119.950 0.099 0.000 2.807 211 F HA 0.704 5.233 4.527 0.002 0.000 0.316 211 F C -1.665 174.173 175.800 0.064 0.000 1.162 211 F CA -1.371 56.625 58.000 -0.007 0.000 0.910 211 F CB 0.933 39.862 39.000 -0.119 0.000 1.314 211 F HN 0.169 nan 8.300 nan 0.000 0.454 212 V N 1.093 121.064 119.914 0.096 0.000 2.851 212 V HA 0.967 5.089 4.120 0.002 0.000 0.307 212 V C -1.407 174.758 176.094 0.119 0.000 1.129 212 V CA 0.056 62.433 62.300 0.128 0.000 0.932 212 V CB 1.394 33.231 31.823 0.023 0.000 1.024 212 V HN 1.877 nan 8.190 nan 0.000 0.426 213 A N 4.327 127.286 122.820 0.232 0.000 2.602 213 A HA 0.749 5.071 4.320 0.002 0.000 0.290 213 A C -0.983 176.593 177.584 -0.012 0.000 1.114 213 A CA -0.445 51.573 52.037 -0.032 0.000 0.683 213 A CB 1.417 20.204 19.000 -0.356 0.000 1.281 213 A HN 0.979 nan 8.150 nan 0.000 0.416 214 D N 0.588 120.962 120.400 -0.045 0.000 2.399 214 D HA 0.030 4.671 4.640 0.002 0.000 0.241 214 D C 0.669 176.996 176.300 0.044 0.000 1.133 214 D CA -0.489 53.517 54.000 0.010 0.000 0.890 214 D CB 1.066 41.870 40.800 0.005 0.000 1.201 214 D HN 0.593 nan 8.370 nan 0.000 0.432 215 R N 0.399 120.962 120.500 0.105 0.000 2.120 215 R HA -0.147 4.195 4.340 0.002 0.000 0.234 215 R C 1.384 177.768 176.300 0.140 0.000 1.123 215 R CA 0.958 57.158 56.100 0.166 0.000 0.975 215 R CB 0.057 30.411 30.300 0.090 0.000 0.866 215 R HN 0.509 nan 8.270 nan 0.000 0.446 216 E N 0.544 120.789 120.200 0.075 0.000 2.208 216 E HA -0.134 4.218 4.350 0.002 0.000 0.193 216 E C 1.813 178.455 176.600 0.070 0.000 0.988 216 E CA 0.403 56.842 56.400 0.065 0.000 0.828 216 E CB -0.077 29.647 29.700 0.039 0.000 0.763 216 E HN 0.184 nan 8.360 nan 0.000 0.478 217 L N -0.210 121.030 121.223 0.028 0.000 2.044 217 L HA -0.070 4.271 4.340 0.002 0.000 0.205 217 L C 1.978 178.907 176.870 0.098 0.000 1.075 217 L CA 1.493 56.327 54.840 -0.010 0.000 0.747 217 L CB -0.659 41.318 42.059 -0.138 0.000 0.903 217 L HN -0.069 nan 8.230 nan 0.000 0.435 218 F N -0.343 119.759 119.950 0.253 0.000 2.171 218 F HA -0.191 4.337 4.527 0.002 0.000 0.300 218 F C 2.634 178.624 175.800 0.317 0.000 1.090 218 F CA 1.238 59.469 58.000 0.385 0.000 1.293 218 F CB -1.443 37.824 39.000 0.445 0.000 1.013 218 F HN 0.155 nan 8.300 nan 0.000 0.486 219 C N -0.244 119.261 119.300 0.343 0.000 2.491 219 C HA -0.014 4.447 4.460 0.002 0.000 0.277 219 C C 2.332 177.435 174.990 0.189 0.000 1.455 219 C CA 1.037 60.169 59.018 0.190 0.000 1.758 219 C CB -1.940 25.856 27.740 0.092 0.000 1.745 219 C HN 0.508 nan 8.230 nan 0.000 0.558 220 S N 0.013 115.837 115.700 0.207 0.000 2.578 220 S HA 0.364 4.835 4.470 0.002 0.000 0.231 220 S C 0.134 174.832 174.600 0.164 0.000 0.994 220 S CA -0.434 57.858 58.200 0.152 0.000 0.956 220 S CB -0.418 62.841 63.200 0.097 0.000 0.870 220 S HN 0.669 nan 8.310 nan 0.000 0.494 221 I N -1.947 118.775 120.570 0.254 0.000 2.740 221 I HA 0.730 4.901 4.170 0.002 0.000 0.303 221 I C -3.233 173.075 176.117 0.318 0.000 1.044 221 I CA -3.181 58.253 61.300 0.223 0.000 1.064 221 I CB 1.521 39.631 38.000 0.183 0.000 1.249 221 I HN -0.258 nan 8.210 nan 0.000 0.433 222 P HA 0.241 nan 4.420 nan 0.000 0.272 222 P C -1.296 176.189 177.300 0.307 0.000 1.240 222 P CA 0.175 63.362 63.100 0.145 0.000 0.791 222 P CB 0.253 31.956 31.700 0.006 0.000 0.978 223 F N 0.305 120.137 119.950 -0.197 0.000 2.499 223 F HA 0.352 4.880 4.527 0.002 0.000 0.333 223 F C 0.094 175.753 175.800 -0.235 0.000 1.138 223 F CA -0.747 57.156 58.000 -0.161 0.000 0.945 223 F CB 0.602 39.537 39.000 -0.108 0.000 1.181 223 F HN 0.033 nan 8.300 nan 0.000 0.435 224 L N 3.673 124.845 121.223 -0.086 0.000 2.490 224 L HA 0.182 4.523 4.340 0.002 0.000 0.274 224 L C 1.084 177.909 176.870 -0.075 0.000 1.201 224 L CA -0.120 54.653 54.840 -0.112 0.000 0.869 224 L CB 0.301 42.282 42.059 -0.130 0.000 1.123 224 L HN 0.719 nan 8.230 nan 0.000 0.484 225 T N 0.199 114.695 114.554 -0.095 0.000 2.753 225 T HA 0.587 4.938 4.350 0.002 0.000 0.309 225 T C 0.896 175.550 174.700 -0.077 0.000 1.043 225 T CA -0.076 61.988 62.100 -0.060 0.000 0.964 225 T CB 1.254 70.090 68.868 -0.054 0.000 1.206 225 T HN 0.979 nan 8.240 nan 0.000 0.528 226 G N 0.307 109.049 108.800 -0.096 0.000 2.566 226 G HA2 -0.297 3.665 3.960 0.002 0.000 0.280 226 G HA3 -0.297 3.665 3.960 0.002 0.000 0.280 226 G C 0.312 175.053 174.900 -0.266 0.000 1.225 226 G CA 0.684 45.668 45.100 -0.195 0.000 0.966 226 G HN 0.903 nan 8.290 nan 0.000 0.560 227 Y N 1.526 121.797 120.300 -0.048 0.000 2.466 227 Y HA 0.410 4.961 4.550 0.002 0.000 0.272 227 Y C 2.745 178.592 175.900 -0.089 0.000 1.169 227 Y CA 0.856 58.918 58.100 -0.064 0.000 1.285 227 Y CB 0.210 38.626 38.460 -0.073 0.000 1.078 227 Y HN 0.647 nan 8.280 nan 0.000 0.523 228 A N -0.643 122.182 122.820 0.008 0.000 2.235 228 A HA -0.025 4.296 4.320 0.002 0.000 0.208 228 A C 2.156 179.688 177.584 -0.087 0.000 1.172 228 A CA 0.783 52.787 52.037 -0.056 0.000 0.786 228 A CB -0.658 18.284 19.000 -0.097 0.000 0.804 228 A HN 0.331 nan 8.150 nan 0.000 0.479 229 V N 0.194 120.059 119.914 -0.080 0.000 2.358 229 V HA -0.176 3.945 4.120 0.002 0.000 0.246 229 V C 2.270 178.246 176.094 -0.196 0.000 1.047 229 V CA 2.500 64.714 62.300 -0.144 0.000 1.035 229 V CB -0.407 31.351 31.823 -0.108 0.000 0.658 229 V HN 0.615 nan 8.190 nan 0.000 0.452 230 E N -0.179 119.943 120.200 -0.130 0.000 2.106 230 E HA -0.154 4.197 4.350 0.002 0.000 0.192 230 E C 2.216 178.704 176.600 -0.187 0.000 0.984 230 E CA 1.830 58.128 56.400 -0.170 0.000 0.806 230 E CB -0.811 28.839 29.700 -0.083 0.000 0.750 230 E HN 0.630 nan 8.360 nan 0.000 0.458 231 T N 0.736 115.218 114.554 -0.121 0.000 2.701 231 T HA -0.074 4.277 4.350 0.002 0.000 0.263 231 T C 1.951 176.545 174.700 -0.177 0.000 1.040 231 T CA 1.451 63.511 62.100 -0.068 0.000 1.147 231 T CB -0.645 68.207 68.868 -0.027 0.000 0.865 231 T HN 0.385 nan 8.240 nan 0.000 0.426 232 G N 1.581 110.260 108.800 -0.201 0.000 2.476 232 G HA2 -0.213 3.749 3.960 0.002 0.000 0.218 232 G HA3 -0.213 3.749 3.960 0.002 0.000 0.218 232 G C 1.537 176.250 174.900 -0.312 0.000 1.164 232 G CA 0.836 45.790 45.100 -0.243 0.000 0.768 232 G HN 0.497 nan 8.290 nan 0.000 0.560 233 I N 0.397 120.751 120.570 -0.360 0.000 2.163 233 I HA -0.209 3.962 4.170 0.002 0.000 0.243 233 I C 2.966 178.811 176.117 -0.454 0.000 1.085 233 I CA 1.022 62.088 61.300 -0.389 0.000 1.347 233 I CB -0.206 37.563 38.000 -0.385 0.000 1.044 233 I HN 0.130 nan 8.210 nan 0.000 0.408 234 M N 0.063 119.382 119.600 -0.469 0.000 2.117 234 M HA -0.191 4.290 4.480 0.002 0.000 0.262 234 M C 2.463 178.393 176.300 -0.617 0.000 1.065 234 M CA 1.993 56.941 55.300 -0.587 0.000 1.114 234 M CB -0.861 31.437 32.600 -0.503 0.000 1.361 234 M HN 0.239 nan 8.290 nan 0.000 0.408 235 I N 0.065 120.285 120.570 -0.583 0.000 2.202 235 I HA -0.298 3.873 4.170 0.002 0.000 0.242 235 I C 2.000 177.858 176.117 -0.432 0.000 1.091 235 I CA 1.163 62.079 61.300 -0.640 0.000 1.368 235 I CB -0.514 37.068 38.000 -0.697 0.000 1.058 235 I HN 0.234 nan 8.210 nan 0.000 0.410 236 D N 0.440 120.630 120.400 -0.350 0.000 2.117 236 D HA -0.121 4.520 4.640 0.002 0.000 0.198 236 D C 2.377 178.525 176.300 -0.254 0.000 0.982 236 D CA 1.101 54.954 54.000 -0.245 0.000 0.828 236 D CB -0.219 40.470 40.800 -0.185 0.000 0.967 236 D HN 0.133 nan 8.370 nan 0.000 0.464 237 V N 1.309 121.002 119.914 -0.368 0.000 2.307 237 V HA -0.204 3.917 4.120 0.002 0.000 0.245 237 V C 2.471 178.351 176.094 -0.358 0.000 1.045 237 V CA 0.932 62.978 62.300 -0.423 0.000 1.024 237 V CB -0.450 30.883 31.823 -0.816 0.000 0.651 237 V HN 0.117 nan 8.190 nan 0.000 0.449 238 L N 0.648 121.634 121.223 -0.395 0.000 1.963 238 L HA -0.270 4.071 4.340 0.002 0.000 0.220 238 L C 2.393 179.156 176.870 -0.178 0.000 1.076 238 L CA 2.358 57.030 54.840 -0.280 0.000 0.772 238 L CB -0.875 40.992 42.059 -0.319 0.000 0.892 238 L HN 0.166 nan 8.230 nan 0.000 0.435 239 K N -0.532 119.768 120.400 -0.166 0.000 2.127 239 K HA -0.262 4.060 4.320 0.002 0.000 0.208 239 K C 2.156 178.709 176.600 -0.079 0.000 1.047 239 K CA 2.087 58.315 56.287 -0.098 0.000 0.927 239 K CB -0.225 32.222 32.500 -0.087 0.000 0.716 239 K HN 0.393 nan 8.250 nan 0.000 0.450 240 K N -0.392 119.949 120.400 -0.098 0.000 2.067 240 K HA -0.027 4.294 4.320 0.002 0.000 0.203 240 K C 1.555 178.124 176.600 -0.051 0.000 1.048 240 K CA 1.302 57.549 56.287 -0.067 0.000 0.954 240 K CB 0.263 32.721 32.500 -0.070 0.000 0.737 240 K HN 0.068 nan 8.250 nan 0.000 0.444 241 V N -3.074 116.801 119.914 -0.066 0.000 3.621 241 V HA 0.467 4.588 4.120 0.002 0.000 0.263 241 V C 0.617 176.705 176.094 -0.010 0.000 1.272 241 V CA 0.240 62.522 62.300 -0.028 0.000 1.080 241 V CB -0.414 31.398 31.823 -0.019 0.000 0.816 241 V HN 0.394 nan 8.190 nan 0.000 0.451 242 G N 0.326 109.106 108.800 -0.034 0.000 2.690 242 G HA2 -0.122 3.839 3.960 0.002 0.000 0.686 242 G HA3 -0.122 3.839 3.960 0.002 0.000 0.686 242 G C -0.309 174.593 174.900 0.004 0.000 1.277 242 G CA -0.102 44.989 45.100 -0.015 0.000 0.799 242 G HN 0.715 nan 8.290 nan 0.000 0.613 243 L N 2.117 123.332 121.223 -0.014 0.000 2.012 243 L HA 0.124 4.466 4.340 0.002 0.000 0.210 243 L C 2.935 179.902 176.870 0.162 0.000 1.073 243 L CA 3.616 58.431 54.840 -0.043 0.000 0.748 243 L CB -1.024 40.954 42.059 -0.136 0.000 0.891 243 L HN 1.419 nan 8.230 nan 0.000 0.431 244 G N -1.256 107.662 108.800 0.197 0.000 2.485 244 G HA2 -0.233 3.729 3.960 0.002 0.000 0.221 244 G HA3 -0.233 3.729 3.960 0.002 0.000 0.221 244 G C 1.301 176.357 174.900 0.260 0.000 1.115 244 G CA 0.711 45.969 45.100 0.263 0.000 0.751 244 G HN 0.649 nan 8.290 nan 0.000 0.567 245 A N -0.565 122.383 122.820 0.214 0.000 2.345 245 A HA 0.668 4.989 4.320 0.002 0.000 0.225 245 A C 0.826 178.584 177.584 0.291 0.000 1.243 245 A CA -0.159 51.999 52.037 0.202 0.000 0.875 245 A CB -0.047 19.030 19.000 0.128 0.000 0.929 245 A HN 0.357 nan 8.150 nan 0.000 0.502 246 M N -0.422 119.427 119.600 0.416 0.000 2.508 246 M HA 0.693 5.175 4.480 0.002 0.000 0.327 246 M C -0.183 176.562 176.300 0.742 0.000 1.160 246 M CA -0.257 55.405 55.300 0.603 0.000 0.980 246 M CB 2.183 35.150 32.600 0.612 0.000 1.693 246 M HN 0.171 nan 8.290 nan 0.000 0.452 247 A N 1.697 124.915 122.820 0.664 0.000 2.567 247 A HA 0.862 5.183 4.320 0.002 0.000 0.289 247 A C -1.874 175.973 177.584 0.440 0.000 1.177 247 A CA -0.694 51.618 52.037 0.458 0.000 0.694 247 A CB 2.008 21.228 19.000 0.368 0.000 1.292 247 A HN 0.802 nan 8.150 nan 0.000 0.425 248 Q N -0.465 119.467 119.800 0.221 0.000 2.416 248 Q HA 0.737 5.079 4.340 0.002 0.000 0.281 248 Q C -1.926 174.195 176.000 0.203 0.000 1.067 248 Q CA -0.941 55.000 55.803 0.229 0.000 0.809 248 Q CB 2.167 31.023 28.738 0.197 0.000 1.418 248 Q HN 0.542 nan 8.270 nan 0.000 0.411 249 V N 1.672 121.707 119.914 0.203 0.000 2.483 249 V HA 0.218 4.340 4.120 0.002 0.000 0.297 249 V C -0.855 175.352 176.094 0.187 0.000 1.027 249 V CA -0.696 61.743 62.300 0.231 0.000 0.855 249 V CB 1.609 33.569 31.823 0.228 0.000 0.995 249 V HN 0.880 nan 8.190 nan 0.000 0.424 250 D N 4.221 124.729 120.400 0.180 0.000 2.382 250 D HA 0.165 4.806 4.640 0.002 0.000 0.259 250 D C 0.565 177.031 176.300 0.278 0.000 1.224 250 D CA 0.234 54.343 54.000 0.182 0.000 0.894 250 D CB 1.055 41.938 40.800 0.138 0.000 1.127 250 D HN 0.498 nan 8.370 nan 0.000 0.487 251 L N 3.445 124.788 121.223 0.200 0.000 2.818 251 L HA 0.331 4.672 4.340 0.002 0.000 0.243 251 L C 1.627 178.490 176.870 -0.012 0.000 1.185 251 L CA -0.115 54.730 54.840 0.010 0.000 0.988 251 L CB -0.549 41.451 42.059 -0.098 0.000 1.292 251 L HN 0.704 nan 8.230 nan 0.000 0.519 252 G N 1.464 110.379 108.800 0.191 0.000 2.523 252 G HA2 -0.241 3.720 3.960 0.002 0.000 0.271 252 G HA3 -0.241 3.720 3.960 0.002 0.000 0.271 252 G C -0.175 174.791 174.900 0.110 0.000 1.146 252 G CA -0.247 44.953 45.100 0.168 0.000 0.961 252 G HN 0.382 nan 8.290 nan 0.000 0.549 253 E N 0.789 121.014 120.200 0.041 0.000 2.204 253 E HA 0.639 4.990 4.350 0.002 0.000 0.276 253 E C 0.182 176.738 176.600 -0.073 0.000 0.974 253 E CA -0.655 55.756 56.400 0.018 0.000 0.815 253 E CB 2.201 31.910 29.700 0.015 0.000 1.119 253 E HN 0.626 nan 8.360 nan 0.000 0.393 254 R N 2.330 122.769 120.500 -0.102 0.000 2.518 254 R HA 0.094 4.435 4.340 0.002 0.000 0.287 254 R C -1.029 175.181 176.300 -0.150 0.000 1.135 254 R CA -0.390 55.573 56.100 -0.229 0.000 0.967 254 R CB 1.246 31.200 30.300 -0.576 0.000 1.212 254 R HN 0.559 nan 8.270 nan 0.000 0.422 255 Q N 2.413 122.156 119.800 -0.096 0.000 2.311 255 Q HA 0.095 4.436 4.340 0.002 0.000 0.272 255 Q C -0.588 175.378 176.000 -0.057 0.000 1.012 255 Q CA 0.167 55.941 55.803 -0.049 0.000 0.891 255 Q CB 0.745 29.467 28.738 -0.027 0.000 1.201 255 Q HN 0.366 nan 8.270 nan 0.000 0.391 256 N N 1.743 120.433 118.700 -0.017 0.000 2.473 256 N HA 0.215 4.956 4.740 0.002 0.000 0.291 256 N C -0.797 174.723 175.510 0.016 0.000 1.083 256 N CA -0.475 52.574 53.050 -0.000 0.000 0.951 256 N CB 1.007 39.519 38.487 0.041 0.000 1.164 256 N HN 0.279 nan 8.380 nan 0.000 0.480 257 R N 0.940 121.445 120.500 0.008 0.000 2.401 257 R HA 0.031 4.372 4.340 0.002 0.000 0.299 257 R C -0.244 176.064 176.300 0.013 0.000 1.064 257 R CA -0.268 55.839 56.100 0.011 0.000 1.000 257 R CB 0.077 30.373 30.300 -0.006 0.000 0.973 257 R HN 0.570 nan 8.270 nan 0.000 0.438 258 H N 1.996 121.028 119.070 -0.063 0.000 2.722 258 H HA 0.092 4.649 4.556 0.002 0.000 0.328 258 H C -0.477 174.756 175.328 -0.158 0.000 1.067 258 H CA 0.214 56.207 56.048 -0.091 0.000 1.447 258 H CB 0.837 30.548 29.762 -0.084 0.000 1.469 258 H HN 0.475 nan 8.280 nan 0.000 0.544 259 Q N 2.723 122.066 119.800 -0.762 0.000 2.496 259 Q HA 0.284 4.625 4.340 0.002 0.000 0.286 259 Q C -0.785 174.741 176.000 -0.791 0.000 1.103 259 Q CA -1.133 54.274 55.803 -0.660 0.000 0.813 259 Q CB 1.214 29.751 28.738 -0.336 0.000 1.444 259 Q HN 0.769 nan 8.270 nan 0.000 0.443 260 H N 2.425 121.328 119.070 -0.278 0.000 2.683 260 H HA 0.024 4.581 4.556 0.002 0.000 0.339 260 H C 0.757 176.001 175.328 -0.140 0.000 1.081 260 H CA -0.075 55.874 56.048 -0.164 0.000 1.432 260 H CB 1.189 30.913 29.762 -0.062 0.000 1.462 260 H HN 0.573 nan 8.280 nan 0.000 0.557 261 L N 3.334 124.579 121.223 0.036 0.000 2.261 261 L HA -0.168 4.174 4.340 0.002 0.000 0.216 261 L C 2.614 179.493 176.870 0.015 0.000 1.114 261 L CA 1.393 56.243 54.840 0.017 0.000 0.777 261 L CB -0.643 41.455 42.059 0.064 0.000 0.910 261 L HN 0.576 nan 8.230 nan 0.000 0.440 262 R N -0.629 119.895 120.500 0.040 0.000 2.073 262 R HA -0.157 4.185 4.340 0.002 0.000 0.234 262 R C 1.611 177.785 176.300 -0.210 0.000 1.134 262 R CA 1.932 58.003 56.100 -0.048 0.000 0.952 262 R CB -0.279 30.037 30.300 0.026 0.000 0.850 262 R HN 0.387 nan 8.270 nan 0.000 0.433 263 D N 0.597 120.914 120.400 -0.139 0.000 2.234 263 D HA -0.092 4.549 4.640 0.002 0.000 0.205 263 D C 1.977 178.127 176.300 -0.251 0.000 0.962 263 D CA 0.778 54.655 54.000 -0.206 0.000 0.855 263 D CB -0.007 40.724 40.800 -0.115 0.000 0.951 263 D HN 0.332 nan 8.370 nan 0.000 0.500 264 L N 0.395 121.498 121.223 -0.201 0.000 2.217 264 L HA -0.075 4.266 4.340 0.002 0.000 0.211 264 L C 2.503 179.262 176.870 -0.185 0.000 1.107 264 L CA 0.424 55.141 54.840 -0.206 0.000 0.783 264 L CB -0.292 41.678 42.059 -0.148 0.000 0.919 264 L HN -0.036 nan 8.230 nan 0.000 0.442 265 S N 0.084 115.681 115.700 -0.171 0.000 2.356 265 S HA -0.155 4.316 4.470 0.002 0.000 0.223 265 S C 2.165 176.600 174.600 -0.275 0.000 1.032 265 S CA 1.171 59.300 58.200 -0.119 0.000 1.005 265 S CB -0.024 63.125 63.200 -0.084 0.000 0.867 265 S HN 0.333 nan 8.310 nan 0.000 0.449 266 R N 0.150 120.415 120.500 -0.392 0.000 2.091 266 R HA -0.057 4.284 4.340 0.002 0.000 0.238 266 R C 2.478 178.606 176.300 -0.288 0.000 1.136 266 R CA 1.726 57.544 56.100 -0.471 0.000 0.959 266 R CB -0.427 29.636 30.300 -0.395 0.000 0.856 266 R HN 0.488 nan 8.270 nan 0.000 0.437 267 M N -0.089 119.350 119.600 -0.269 0.000 2.117 267 M HA -0.138 4.344 4.480 0.002 0.000 0.262 267 M C 2.292 178.496 176.300 -0.159 0.000 1.065 267 M CA 1.574 56.728 55.300 -0.243 0.000 1.114 267 M CB -0.150 32.206 32.600 -0.406 0.000 1.361 267 M HN 0.047 nan 8.290 nan 0.000 0.408 268 S N -0.350 115.263 115.700 -0.144 0.000 2.382 268 S HA -0.179 4.292 4.470 0.002 0.000 0.228 268 S C 1.720 176.290 174.600 -0.050 0.000 1.027 268 S CA 1.143 59.292 58.200 -0.085 0.000 0.991 268 S CB -0.526 62.649 63.200 -0.041 0.000 0.823 268 S HN 0.417 nan 8.310 nan 0.000 0.469 269 Y N 2.497 122.642 120.300 -0.258 0.000 2.181 269 Y HA -0.146 4.405 4.550 0.002 0.000 0.288 269 Y C 2.437 178.232 175.900 -0.175 0.000 1.146 269 Y CA 0.729 58.666 58.100 -0.273 0.000 1.164 269 Y CB -0.935 37.132 38.460 -0.656 0.000 0.982 269 Y HN 0.215 nan 8.280 nan 0.000 0.515 270 A N -0.776 121.936 122.820 -0.181 0.000 1.908 270 A HA -0.176 4.145 4.320 0.002 0.000 0.218 270 A C 2.408 179.888 177.584 -0.173 0.000 1.181 270 A CA 2.148 54.077 52.037 -0.180 0.000 0.627 270 A CB -1.340 17.638 19.000 -0.038 0.000 0.818 270 A HN 0.310 nan 8.150 nan 0.000 0.445 271 V N -0.406 119.430 119.914 -0.130 0.000 2.261 271 V HA -0.246 3.876 4.120 0.002 0.000 0.246 271 V C 2.583 178.612 176.094 -0.109 0.000 1.047 271 V CA 2.045 64.278 62.300 -0.112 0.000 1.015 271 V CB -0.866 30.886 31.823 -0.118 0.000 0.642 271 V HN 0.376 nan 8.190 nan 0.000 0.446 272 V N -0.075 119.769 119.914 -0.117 0.000 2.332 272 V HA -0.277 3.844 4.120 0.002 0.000 0.248 272 V C 2.619 178.611 176.094 -0.170 0.000 1.055 272 V CA 2.097 64.341 62.300 -0.094 0.000 1.038 272 V CB -0.823 30.980 31.823 -0.034 0.000 0.651 272 V HN 0.478 nan 8.190 nan 0.000 0.450 273 R N -0.128 120.180 120.500 -0.320 0.000 2.092 273 R HA -0.096 4.245 4.340 0.002 0.000 0.231 273 R C 2.456 178.642 176.300 -0.191 0.000 1.119 273 R CA 1.390 57.297 56.100 -0.323 0.000 0.970 273 R CB -0.616 29.392 30.300 -0.486 0.000 0.864 273 R HN 0.549 nan 8.270 nan 0.000 0.440 274 A N 0.973 123.697 122.820 -0.161 0.000 1.851 274 A HA -0.149 4.172 4.320 0.002 0.000 0.216 274 A C 2.407 179.940 177.584 -0.085 0.000 1.195 274 A CA 1.680 53.645 52.037 -0.120 0.000 0.622 274 A CB -0.836 18.098 19.000 -0.110 0.000 0.831 274 A HN 0.104 nan 8.150 nan 0.000 0.444 275 V N -0.030 119.859 119.914 -0.041 0.000 2.282 275 V HA -0.317 3.804 4.120 0.002 0.000 0.249 275 V C 3.079 179.134 176.094 -0.065 0.000 1.057 275 V CA 2.262 64.577 62.300 0.025 0.000 1.032 275 V CB -1.359 30.532 31.823 0.114 0.000 0.645 275 V HN 0.658 nan 8.190 nan 0.000 0.447 276 A N 0.066 122.821 122.820 -0.109 0.000 1.908 276 A HA -0.288 4.034 4.320 0.002 0.000 0.218 276 A C 2.313 179.838 177.584 -0.097 0.000 1.181 276 A CA 2.279 54.238 52.037 -0.130 0.000 0.627 276 A CB -0.564 18.375 19.000 -0.101 0.000 0.818 276 A HN 0.518 nan 8.150 nan 0.000 0.445 277 R N -0.532 119.917 120.500 -0.085 0.000 2.083 277 R HA -0.106 4.235 4.340 0.002 0.000 0.237 277 R C 2.257 178.524 176.300 -0.056 0.000 1.137 277 R CA 1.663 57.722 56.100 -0.069 0.000 0.951 277 R CB -0.252 29.999 30.300 -0.082 0.000 0.851 277 R HN 0.362 nan 8.270 nan 0.000 0.434 278 R N 0.368 120.839 120.500 -0.048 0.000 2.092 278 R HA -0.035 4.306 4.340 0.002 0.000 0.231 278 R C 2.336 178.638 176.300 0.003 0.000 1.119 278 R CA 1.146 57.236 56.100 -0.016 0.000 0.970 278 R CB -0.709 29.586 30.300 -0.008 0.000 0.864 278 R HN 0.345 nan 8.270 nan 0.000 0.440 279 L N 0.379 121.580 121.223 -0.036 0.000 2.083 279 L HA -0.136 4.205 4.340 0.002 0.000 0.209 279 L C 2.813 179.636 176.870 -0.078 0.000 1.083 279 L CA 1.120 55.897 54.840 -0.105 0.000 0.752 279 L CB -0.374 41.521 42.059 -0.275 0.000 0.899 279 L HN 0.079 nan 8.230 nan 0.000 0.433 280 R N 0.153 120.615 120.500 -0.064 0.000 2.092 280 R HA -0.188 4.153 4.340 0.002 0.000 0.231 280 R C 2.151 178.433 176.300 -0.030 0.000 1.119 280 R CA 1.540 57.615 56.100 -0.042 0.000 0.970 280 R CB -0.300 29.982 30.300 -0.030 0.000 0.864 280 R HN 0.478 nan 8.270 nan 0.000 0.440 281 Q N 0.419 120.203 119.800 -0.027 0.000 2.167 281 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 281 Q C 1.160 177.150 176.000 -0.016 0.000 0.970 281 Q CA 1.415 57.206 55.803 -0.020 0.000 0.855 281 Q CB 0.154 28.879 28.738 -0.021 0.000 0.911 281 Q HN 0.391 nan 8.270 nan 0.000 0.438 282 E N -1.178 119.013 120.200 -0.016 0.000 2.418 282 E HA -0.013 4.338 4.350 0.002 0.000 0.197 282 E C 0.937 177.524 176.600 -0.021 0.000 1.026 282 E CA 0.447 56.839 56.400 -0.014 0.000 0.862 282 E CB 0.169 29.862 29.700 -0.012 0.000 0.799 282 E HN 0.622 nan 8.360 nan 0.000 0.518 283 G N 1.276 110.061 108.800 -0.024 0.000 2.176 283 G HA2 -0.362 3.599 3.960 0.002 0.000 0.253 283 G HA3 -0.362 3.599 3.960 0.002 0.000 0.253 283 G C 0.976 175.860 174.900 -0.026 0.000 0.979 283 G CA 0.415 45.502 45.100 -0.022 0.000 0.641 283 G HN 0.229 nan 8.290 nan 0.000 0.530 284 R N -1.074 119.404 120.500 -0.038 0.000 2.276 284 R HA 0.222 4.564 4.340 0.002 0.000 0.203 284 R C 0.380 176.654 176.300 -0.043 0.000 1.017 284 R CA 0.543 56.621 56.100 -0.037 0.000 1.010 284 R CB 0.079 30.347 30.300 -0.053 0.000 0.900 284 R HN 0.340 nan 8.270 nan 0.000 0.469 285 L N 1.135 122.325 121.223 -0.054 0.000 2.318 285 L HA 0.151 4.493 4.340 0.002 0.000 0.277 285 L C 0.675 177.529 176.870 -0.028 0.000 1.008 285 L CA -0.123 54.688 54.840 -0.048 0.000 0.846 285 L CB 1.616 43.629 42.059 -0.077 0.000 1.220 285 L HN -0.134 nan 8.230 nan 0.000 0.423 286 Q N 1.804 121.594 119.800 -0.018 0.000 1.937 286 Q HA 0.054 4.395 4.340 0.002 0.000 0.198 286 Q C -0.106 175.883 176.000 -0.019 0.000 0.977 286 Q CA 1.090 56.883 55.803 -0.016 0.000 0.836 286 Q CB 0.130 28.860 28.738 -0.013 0.000 0.899 286 Q HN 0.613 nan 8.270 nan 0.000 0.437 287 Q N 0.185 119.974 119.800 -0.019 0.000 2.230 287 Q HA 0.158 4.500 4.340 0.002 0.000 0.253 287 Q C 0.543 176.537 176.000 -0.010 0.000 0.919 287 Q CA -0.172 55.613 55.803 -0.030 0.000 0.908 287 Q CB 1.515 30.226 28.738 -0.045 0.000 1.245 287 Q HN 0.086 nan 8.270 nan 0.000 0.437 288 L N 1.238 122.459 121.223 -0.003 0.000 2.265 288 L HA 0.225 4.566 4.340 0.002 0.000 0.195 288 L C 0.361 177.280 176.870 0.083 0.000 1.083 288 L CA 1.201 56.090 54.840 0.082 0.000 0.798 288 L CB -0.079 42.089 42.059 0.181 0.000 0.989 288 L HN 0.571 nan 8.230 nan 0.000 0.472 289 R N 1.937 122.324 120.500 -0.188 0.000 2.421 289 R HA -0.014 4.327 4.340 0.002 0.000 0.305 289 R C -0.087 176.112 176.300 -0.167 0.000 1.039 289 R CA -0.022 55.822 56.100 -0.427 0.000 1.003 289 R CB 0.093 29.755 30.300 -1.064 0.000 0.959 289 R HN 0.333 nan 8.270 nan 0.000 0.427 290 E N 5.734 125.901 120.200 -0.055 0.000 2.384 290 E HA 0.111 4.462 4.350 0.002 0.000 0.266 290 E C -2.074 174.488 176.600 -0.062 0.000 1.012 290 E CA -1.727 54.651 56.400 -0.037 0.000 0.901 290 E CB 0.721 30.418 29.700 -0.006 0.000 0.967 290 E HN 0.391 nan 8.360 nan 0.000 0.435 291 P HA 0.067 nan 4.420 nan 0.000 0.268 291 P C 0.299 177.577 177.300 -0.036 0.000 1.204 291 P CA 0.815 63.886 63.100 -0.049 0.000 0.768 291 P CB 0.889 32.566 31.700 -0.038 0.000 0.842 292 G N 2.698 111.479 108.800 -0.031 0.000 2.397 292 G HA2 -0.211 3.750 3.960 0.002 0.000 0.211 292 G HA3 -0.211 3.750 3.960 0.002 0.000 0.211 292 G C 0.000 174.894 174.900 -0.011 0.000 1.077 292 G CA -0.511 44.577 45.100 -0.020 0.000 0.649 292 G HN 0.587 nan 8.290 nan 0.000 0.511 293 L N 3.382 124.595 121.223 -0.017 0.000 2.660 293 L HA 0.228 4.569 4.340 0.002 0.000 0.272 293 L C -1.404 175.511 176.870 0.074 0.000 1.194 293 L CA -0.331 54.516 54.840 0.012 0.000 0.945 293 L CB 0.209 42.281 42.059 0.021 0.000 1.212 293 L HN 0.116 nan 8.230 nan 0.000 0.490 294 P HA -0.036 nan 4.420 nan 0.000 0.267 294 P C 0.449 177.875 177.300 0.210 0.000 1.200 294 P CA 0.019 63.230 63.100 0.185 0.000 0.772 294 P CB 0.601 32.470 31.700 0.282 0.000 0.855 295 E N 2.159 122.442 120.200 0.137 0.000 2.160 295 E HA -0.204 4.147 4.350 0.002 0.000 0.195 295 E C 1.421 178.125 176.600 0.172 0.000 0.991 295 E CA 2.138 58.626 56.400 0.147 0.000 0.810 295 E CB -0.703 29.051 29.700 0.090 0.000 0.742 295 E HN 0.402 nan 8.360 nan 0.000 0.466 296 S N -0.720 115.041 115.700 0.102 0.000 2.442 296 S HA -0.122 4.350 4.470 0.002 0.000 0.236 296 S C 1.645 176.212 174.600 -0.055 0.000 1.007 296 S CA 0.901 59.094 58.200 -0.011 0.000 0.965 296 S CB -0.542 62.592 63.200 -0.110 0.000 0.773 296 S HN 0.288 nan 8.310 nan 0.000 0.504 297 F N 0.427 120.435 119.950 0.095 0.000 2.710 297 F HA 0.397 4.925 4.527 0.002 0.000 0.298 297 F C 0.595 176.483 175.800 0.146 0.000 1.137 297 F CA -0.375 57.683 58.000 0.097 0.000 1.444 297 F CB 0.006 39.064 39.000 0.096 0.000 1.111 297 F HN 0.160 nan 8.300 nan 0.000 0.580 298 F N 1.806 121.859 119.950 0.172 0.000 2.334 298 F HA 0.453 4.981 4.527 0.002 0.000 0.367 298 F C -0.239 175.613 175.800 0.087 0.000 1.115 298 F CA -0.322 57.752 58.000 0.125 0.000 1.116 298 F CB 0.285 39.346 39.000 0.102 0.000 1.230 298 F HN -0.213 nan 8.300 nan 0.000 0.484 299 Q N 7.273 126.886 119.800 -0.311 0.000 3.068 299 Q HA 0.155 4.496 4.340 0.002 0.000 0.209 299 Q C 0.240 176.116 176.000 -0.208 0.000 0.802 299 Q CA -0.020 55.671 55.803 -0.185 0.000 0.848 299 Q CB 1.486 30.196 28.738 -0.048 0.000 1.459 299 Q HN 0.819 nan 8.270 nan 0.000 0.455 300 L N 0.002 121.056 121.223 -0.281 0.000 2.131 300 L HA -0.160 4.181 4.340 0.002 0.000 0.210 300 L C 1.972 178.908 176.870 0.111 0.000 1.092 300 L CA 1.821 56.601 54.840 -0.098 0.000 0.759 300 L CB -0.298 41.681 42.059 -0.134 0.000 0.903 300 L HN 0.435 nan 8.230 nan 0.000 0.435 301 S N -1.893 113.842 115.700 0.058 0.000 2.481 301 S HA -0.120 4.351 4.470 0.002 0.000 0.231 301 S C 0.729 175.415 174.600 0.144 0.000 0.996 301 S CA 0.255 58.521 58.200 0.110 0.000 0.942 301 S CB -0.356 62.879 63.200 0.058 0.000 0.768 301 S HN 0.311 nan 8.310 nan 0.000 0.520 302 D N 0.877 121.333 120.400 0.093 0.000 2.380 302 D HA 0.239 4.881 4.640 0.002 0.000 0.230 302 D C -1.398 174.936 176.300 0.057 0.000 1.154 302 D CA -0.604 53.437 54.000 0.068 0.000 0.859 302 D CB 0.115 40.920 40.800 0.009 0.000 1.045 302 D HN 0.298 nan 8.370 nan 0.000 0.495 303 Y N 5.088 125.347 120.300 -0.068 0.000 2.367 303 Y HA 0.349 4.901 4.550 0.002 0.000 0.342 303 Y C -0.857 175.014 175.900 -0.047 0.000 0.979 303 Y CA -0.927 57.041 58.100 -0.219 0.000 1.161 303 Y CB 0.521 38.797 38.460 -0.307 0.000 1.155 303 Y HN 0.294 nan 8.280 nan 0.000 0.503 304 L N 6.908 127.814 121.223 -0.529 0.000 2.265 304 L HA 0.253 4.594 4.340 0.002 0.000 0.288 304 L C -0.129 176.460 176.870 -0.467 0.000 1.058 304 L CA -0.364 54.255 54.840 -0.367 0.000 0.809 304 L CB 0.665 42.589 42.059 -0.226 0.000 1.179 304 L HN 0.647 nan 8.230 nan 0.000 0.429 305 H N 4.218 123.101 119.070 -0.311 0.000 2.530 305 H HA 0.382 4.939 4.556 0.002 0.000 0.246 305 H C -0.424 174.857 175.328 -0.080 0.000 1.346 305 H CA -0.699 55.243 56.048 -0.176 0.000 1.424 305 H CB 1.207 31.043 29.762 0.123 0.000 1.445 305 H HN 0.772 nan 8.280 nan 0.000 0.511 306 A N 4.134 126.787 122.820 -0.279 0.000 2.524 306 A HA 0.376 4.697 4.320 0.002 0.000 0.250 306 A C 0.208 177.608 177.584 -0.307 0.000 1.078 306 A CA 0.074 51.974 52.037 -0.228 0.000 0.761 306 A CB -0.152 18.756 19.000 -0.153 0.000 1.012 306 A HN 0.486 nan 8.150 nan 0.000 0.500 307 V N -0.658 119.136 119.914 -0.199 0.000 3.078 307 V HA 0.934 5.055 4.120 0.002 0.000 0.311 307 V C -0.033 176.015 176.094 -0.077 0.000 1.138 307 V CA -0.523 61.684 62.300 -0.156 0.000 1.007 307 V CB 1.471 33.230 31.823 -0.107 0.000 1.045 307 V HN 1.663 nan 8.190 nan 0.000 0.432 308 A N 2.033 124.821 122.820 -0.052 0.000 2.292 308 A HA 0.936 5.257 4.320 0.002 0.000 0.319 308 A C 0.219 177.795 177.584 -0.014 0.000 1.206 308 A CA 0.137 52.156 52.037 -0.029 0.000 0.835 308 A CB 0.984 19.970 19.000 -0.023 0.000 1.164 308 A HN 1.869 nan 8.150 nan 0.000 0.505 309 T N -0.508 114.039 114.554 -0.011 0.000 2.888 309 T HA 0.662 5.013 4.350 0.002 0.000 0.288 309 T C -2.282 172.417 174.700 -0.002 0.000 1.063 309 T CA -1.532 60.566 62.100 -0.003 0.000 1.010 309 T CB 1.279 70.146 68.868 -0.003 0.000 1.214 309 T HN 0.180 nan 8.240 nan 0.000 0.533 310 P HA -0.019 nan 4.420 nan 0.000 0.221 310 P C 0.868 178.167 177.300 -0.002 0.000 1.145 310 P CA 0.852 63.952 63.100 0.000 0.000 0.795 310 P CB 0.093 31.795 31.700 0.003 0.000 0.775 311 E N -0.704 119.494 120.200 -0.004 0.000 2.496 311 E HA 0.390 4.741 4.350 0.002 0.000 0.200 311 E C 0.634 177.229 176.600 -0.009 0.000 1.016 311 E CA 0.006 56.402 56.400 -0.006 0.000 0.962 311 E CB -0.122 29.575 29.700 -0.006 0.000 1.071 311 E HN 0.098 nan 8.360 nan 0.000 0.457 312 G N 0.639 109.433 108.800 -0.010 0.000 2.343 312 G HA2 -0.021 3.940 3.960 0.002 0.000 0.562 312 G HA3 -0.021 3.940 3.960 0.002 0.000 0.562 312 G C -1.417 173.472 174.900 -0.018 0.000 1.269 312 G CA -0.903 44.189 45.100 -0.013 0.000 1.011 312 G HN 0.052 nan 8.290 nan 0.000 0.498 313 L N 0.621 121.831 121.223 -0.022 0.000 2.395 313 L HA 0.733 5.074 4.340 0.002 0.000 0.269 313 L C 0.746 177.595 176.870 -0.034 0.000 1.133 313 L CA 0.134 54.956 54.840 -0.030 0.000 0.812 313 L CB 1.189 43.230 42.059 -0.032 0.000 1.125 313 L HN 0.673 nan 8.230 nan 0.000 0.452 314 K N 2.540 122.914 120.400 -0.044 0.000 2.502 314 K HA 0.488 4.809 4.320 0.002 0.000 0.257 314 K C -1.398 175.164 176.600 -0.064 0.000 0.938 314 K CA -0.727 55.532 56.287 -0.047 0.000 0.819 314 K CB 2.371 34.849 32.500 -0.037 0.000 1.333 314 K HN 0.366 nan 8.250 nan 0.000 0.434 315 L N 3.801 124.983 121.223 -0.069 0.000 2.360 315 L HA 0.253 4.594 4.340 0.002 0.000 0.265 315 L C -0.459 176.351 176.870 -0.100 0.000 1.066 315 L CA -0.378 54.410 54.840 -0.085 0.000 0.929 315 L CB 0.809 42.820 42.059 -0.081 0.000 1.306 315 L HN 0.588 nan 8.230 nan 0.000 0.434 316 Q N 2.682 122.426 119.800 -0.094 0.000 2.421 316 Q HA 0.132 4.473 4.340 0.002 0.000 0.255 316 Q C -0.383 175.467 176.000 -0.249 0.000 1.013 316 Q CA 0.468 56.167 55.803 -0.173 0.000 0.895 316 Q CB 1.146 29.837 28.738 -0.079 0.000 1.271 316 Q HN 0.434 nan 8.270 nan 0.000 0.460 317 E N 1.896 121.832 120.200 -0.441 0.000 2.361 317 E HA 0.216 4.567 4.350 0.002 0.000 0.270 317 E C -1.782 174.587 176.600 -0.385 0.000 0.911 317 E CA -0.280 55.937 56.400 -0.305 0.000 0.818 317 E CB 0.743 30.338 29.700 -0.173 0.000 1.332 317 E HN 0.456 nan 8.360 nan 0.000 0.402 318 Y N 1.726 122.063 120.300 0.062 0.000 2.342 318 Y HA 0.498 5.049 4.550 0.002 0.000 0.334 318 Y C 0.034 175.987 175.900 0.089 0.000 1.067 318 Y CA -0.865 57.286 58.100 0.086 0.000 1.128 318 Y CB 1.629 40.164 38.460 0.124 0.000 1.200 318 Y HN 0.166 nan 8.280 nan 0.000 0.464 319 V N 3.125 123.160 119.914 0.203 0.000 2.495 319 V HA 0.436 4.557 4.120 0.002 0.000 0.298 319 V C -0.596 175.590 176.094 0.153 0.000 1.031 319 V CA -0.849 61.541 62.300 0.149 0.000 0.871 319 V CB 1.688 33.563 31.823 0.087 0.000 0.988 319 V HN 0.831 nan 8.190 nan 0.000 0.432 320 E N 3.213 123.499 120.200 0.143 0.000 2.466 320 E HA 0.173 4.525 4.350 0.002 0.000 0.308 320 E C -0.779 175.868 176.600 0.078 0.000 0.933 320 E CA -0.387 56.084 56.400 0.118 0.000 0.800 320 E CB 1.368 31.142 29.700 0.124 0.000 1.434 320 E HN 0.831 nan 8.360 nan 0.000 0.389 321 E N 3.991 124.216 120.200 0.042 0.000 2.417 321 E HA -0.016 4.335 4.350 0.002 0.000 0.261 321 E C -0.361 176.195 176.600 -0.074 0.000 1.000 321 E CA -0.353 56.035 56.400 -0.020 0.000 0.919 321 E CB 0.599 30.268 29.700 -0.051 0.000 0.955 321 E HN 0.341 nan 8.360 nan 0.000 0.455 322 L N 7.071 128.249 121.223 -0.076 0.000 2.448 322 L HA 0.109 4.450 4.340 0.002 0.000 0.278 322 L C -1.055 175.725 176.870 -0.151 0.000 1.201 322 L CA 0.064 54.838 54.840 -0.110 0.000 1.036 322 L CB 0.148 42.140 42.059 -0.111 0.000 1.325 322 L HN 0.260 nan 8.230 nan 0.000 0.441 323 V N 4.570 124.355 119.914 -0.216 0.000 2.583 323 V HA 0.294 4.416 4.120 0.002 0.000 0.287 323 V C 0.323 176.285 176.094 -0.221 0.000 1.051 323 V CA -0.500 61.640 62.300 -0.267 0.000 1.010 323 V CB 1.338 32.875 31.823 -0.477 0.000 0.988 323 V HN 0.731 nan 8.190 nan 0.000 0.478 324 E N 4.264 124.335 120.200 -0.215 0.000 2.199 324 E HA 0.509 4.861 4.350 0.002 0.000 0.269 324 E C -0.908 175.483 176.600 -0.347 0.000 0.899 324 E CA -0.957 55.304 56.400 -0.232 0.000 0.772 324 E CB 1.220 30.820 29.700 -0.166 0.000 1.155 324 E HN 0.487 nan 8.360 nan 0.000 0.408 325 R N 4.065 124.248 120.500 -0.529 0.000 2.407 325 R HA 0.423 4.764 4.340 0.002 0.000 0.303 325 R C -2.331 173.591 176.300 -0.630 0.000 0.981 325 R CA -2.395 53.126 56.100 -0.966 0.000 0.905 325 R CB 1.036 30.034 30.300 -2.171 0.000 1.099 325 R HN 0.520 nan 8.270 nan 0.000 0.459 326 P HA 0.157 nan 4.420 nan 0.000 0.272 326 P C -2.526 174.836 177.300 0.103 0.000 1.240 326 P CA -1.549 61.507 63.100 -0.073 0.000 0.791 326 P CB -0.373 31.350 31.700 0.038 0.000 0.978 327 P HA 0.090 nan 4.420 nan 0.000 0.262 327 P C 1.196 178.695 177.300 0.332 0.000 1.182 327 P CA 0.427 63.687 63.100 0.266 0.000 0.761 327 P CB 0.020 31.823 31.700 0.172 0.000 0.795 328 I N 3.431 124.231 120.570 0.384 0.000 2.567 328 I HA -0.279 3.893 4.170 0.002 0.000 0.257 328 I C 1.470 177.628 176.117 0.067 0.000 1.184 328 I CA 1.304 62.699 61.300 0.159 0.000 1.451 328 I CB -0.152 37.622 38.000 -0.376 0.000 1.089 328 I HN 0.390 nan 8.210 nan 0.000 0.441 329 N N 0.413 119.164 118.700 0.084 0.000 2.272 329 N HA -0.219 4.522 4.740 0.002 0.000 0.185 329 N C 1.190 176.742 175.510 0.069 0.000 1.014 329 N CA 1.050 54.135 53.050 0.058 0.000 0.870 329 N CB 0.019 38.544 38.487 0.063 0.000 0.975 329 N HN 0.444 nan 8.380 nan 0.000 0.433 330 E N -0.520 119.744 120.200 0.107 0.000 2.489 330 E HA 0.060 4.412 4.350 0.002 0.000 0.193 330 E C 0.660 177.331 176.600 0.117 0.000 1.057 330 E CA 0.094 56.555 56.400 0.101 0.000 0.866 330 E CB 0.727 30.491 29.700 0.107 0.000 0.916 330 E HN 0.108 nan 8.360 nan 0.000 0.500 331 V N 0.274 120.271 119.914 0.138 0.000 3.359 331 V HA 0.110 4.231 4.120 0.002 0.000 0.270 331 V C -0.323 175.840 176.094 0.115 0.000 1.583 331 V CA -0.112 62.297 62.300 0.182 0.000 1.019 331 V CB 1.111 33.148 31.823 0.355 0.000 0.831 331 V HN 0.160 nan 8.190 nan 0.000 0.426 332 L N 2.156 123.403 121.223 0.039 0.000 2.325 332 L HA 0.604 4.945 4.340 0.002 0.000 0.279 332 L C 0.142 177.001 176.870 -0.018 0.000 1.054 332 L CA 0.036 54.857 54.840 -0.031 0.000 0.804 332 L CB 1.498 43.485 42.059 -0.119 0.000 1.200 332 L HN 0.231 nan 8.230 nan 0.000 0.436 333 R N 0.000 120.484 120.500 -0.027 0.000 2.786 333 R HA 0.000 4.341 4.340 0.002 0.000 0.208 333 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 333 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535