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 1l6w_1_C DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTSDV VAVKALSRIF PLAGVTTNPS IIAAGKKPLD VVLPQLHEAM DATA SEQUENCE GGQGRLFAQV MATTAEGMVN DALKLRSIIA DIVVKVPVTA EGLAAIKMLK DATA SEQUENCE AEGIPTLGTA VYGAAQGLLS ALAGAEYVAP YVNRIDAQGG SGIQTVTDLH DATA SEQUENCE QLLKMHAPQA KVLAASFKTP RQALDCLLAG CESITLPLDV AQQMISYPAV DATA SEQUENCE DAAVAKFEQD WQGAFGRTSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 E N 3.699 123.922 120.200 0.038 0.000 2.129 2 E HA 0.580 4.930 4.350 0.000 0.000 0.268 2 E C -1.482 174.984 176.600 -0.223 0.000 0.900 2 E CA -0.915 55.432 56.400 -0.087 0.000 0.755 2 E CB 1.909 31.675 29.700 0.110 0.000 1.117 2 E HN 0.623 nan 8.360 nan 0.000 0.410 3 L N 4.646 125.667 121.223 -0.337 0.000 2.265 3 L HA 0.387 4.727 4.340 0.000 0.000 0.289 3 L C -1.683 174.928 176.870 -0.431 0.000 1.033 3 L CA -0.227 54.457 54.840 -0.259 0.000 0.814 3 L CB -0.019 41.967 42.059 -0.122 0.000 1.203 3 L HN 0.408 nan 8.230 nan 0.000 0.423 4 Y N 4.291 124.560 120.300 -0.052 0.000 2.587 4 Y HA 0.628 5.178 4.550 0.000 0.000 0.337 4 Y C -0.401 175.432 175.900 -0.111 0.000 1.065 4 Y CA -0.914 57.146 58.100 -0.066 0.000 1.126 4 Y CB 1.699 40.102 38.460 -0.095 0.000 1.279 4 Y HN 0.357 nan 8.280 nan 0.000 0.489 5 L N 1.530 122.800 121.223 0.078 0.000 2.317 5 L HA 0.351 4.692 4.340 0.000 0.000 0.281 5 L C -0.969 175.904 176.870 0.006 0.000 1.024 5 L CA -0.718 54.106 54.840 -0.026 0.000 0.810 5 L CB 1.426 43.446 42.059 -0.065 0.000 1.240 5 L HN 0.592 nan 8.230 nan 0.000 0.427 6 D N 1.862 122.249 120.400 -0.022 0.000 2.485 6 D HA 0.378 5.019 4.640 0.000 0.000 0.221 6 D C -0.487 175.794 176.300 -0.033 0.000 1.112 6 D CA 0.340 54.319 54.000 -0.035 0.000 0.911 6 D CB 0.722 41.498 40.800 -0.039 0.000 1.019 6 D HN 0.505 nan 8.370 nan 0.000 0.516 7 T N -0.153 114.389 114.554 -0.020 0.000 2.733 7 T HA 0.377 4.728 4.350 0.000 0.000 0.312 7 T C -0.277 174.422 174.700 -0.001 0.000 1.590 7 T CA -0.321 61.770 62.100 -0.015 0.000 1.005 7 T CB 0.687 69.545 68.868 -0.017 0.000 1.528 7 T HN 0.017 nan 8.240 nan 0.000 0.496 8 S N 0.490 116.189 115.700 -0.001 0.000 2.819 8 S HA 0.276 4.746 4.470 0.000 0.000 0.249 8 S C -0.224 174.381 174.600 0.008 0.000 1.030 8 S CA -0.330 57.875 58.200 0.008 0.000 1.052 8 S CB 0.234 63.438 63.200 0.005 0.000 1.017 8 S HN 0.641 nan 8.310 nan 0.000 0.576 9 D N 2.422 122.825 120.400 0.004 0.000 2.435 9 D HA 0.238 4.878 4.640 0.000 0.000 0.230 9 D C 1.366 177.672 176.300 0.010 0.000 1.215 9 D CA -0.052 53.951 54.000 0.005 0.000 0.947 9 D CB 0.989 41.789 40.800 0.001 0.000 1.048 9 D HN 0.052 nan 8.370 nan 0.000 0.512 10 V N 3.727 123.649 119.914 0.014 0.000 2.282 10 V HA -0.271 3.849 4.120 0.000 0.000 0.249 10 V C 2.560 178.664 176.094 0.016 0.000 1.057 10 V CA 1.251 63.561 62.300 0.018 0.000 1.032 10 V CB -0.410 31.424 31.823 0.019 0.000 0.645 10 V HN 0.455 nan 8.190 nan 0.000 0.447 11 V N 0.283 120.205 119.914 0.014 0.000 2.332 11 V HA -0.277 3.843 4.120 0.000 0.000 0.248 11 V C 2.702 178.806 176.094 0.017 0.000 1.055 11 V CA 2.101 64.410 62.300 0.014 0.000 1.038 11 V CB -1.190 30.640 31.823 0.012 0.000 0.651 11 V HN 0.574 nan 8.190 nan 0.000 0.450 12 A N -0.356 122.473 122.820 0.015 0.000 1.902 12 A HA -0.143 4.177 4.320 0.000 0.000 0.217 12 A C 2.394 179.993 177.584 0.024 0.000 1.181 12 A CA 1.941 53.989 52.037 0.019 0.000 0.623 12 A CB -0.642 18.364 19.000 0.010 0.000 0.818 12 A HN 0.333 nan 8.150 nan 0.000 0.443 13 V N 0.254 120.179 119.914 0.018 0.000 2.343 13 V HA -0.297 3.823 4.120 0.000 0.000 0.247 13 V C 2.463 178.574 176.094 0.029 0.000 1.051 13 V CA 2.408 64.721 62.300 0.021 0.000 1.036 13 V CB -0.692 31.143 31.823 0.020 0.000 0.654 13 V HN 0.559 nan 8.190 nan 0.000 0.451 14 K N 0.254 120.669 120.400 0.024 0.000 2.032 14 K HA -0.164 4.157 4.320 0.000 0.000 0.209 14 K C 2.324 178.942 176.600 0.030 0.000 1.048 14 K CA 1.610 57.910 56.287 0.022 0.000 0.927 14 K CB -0.466 32.044 32.500 0.017 0.000 0.712 14 K HN 0.477 nan 8.250 nan 0.000 0.441 15 A N 1.381 124.222 122.820 0.034 0.000 1.877 15 A HA -0.111 4.209 4.320 0.000 0.000 0.216 15 A C 2.102 179.726 177.584 0.067 0.000 1.186 15 A CA 1.269 53.330 52.037 0.040 0.000 0.620 15 A CB -0.611 18.411 19.000 0.037 0.000 0.822 15 A HN 0.166 nan 8.150 nan 0.000 0.443 16 L N 0.683 121.965 121.223 0.098 0.000 2.291 16 L HA -0.102 4.238 4.340 0.000 0.000 0.214 16 L C 2.759 179.755 176.870 0.210 0.000 1.120 16 L CA 1.137 56.097 54.840 0.199 0.000 0.799 16 L CB -0.426 41.752 42.059 0.199 0.000 0.925 16 L HN 0.591 nan 8.230 nan 0.000 0.446 17 S N 0.101 115.868 115.700 0.110 0.000 2.442 17 S HA -0.236 4.234 4.470 0.000 0.000 0.236 17 S C 2.034 176.674 174.600 0.067 0.000 1.007 17 S CA 0.935 59.186 58.200 0.084 0.000 0.965 17 S CB -0.371 62.852 63.200 0.039 0.000 0.773 17 S HN 0.487 nan 8.310 nan 0.000 0.504 18 R N 0.594 121.126 120.500 0.053 0.000 2.200 18 R HA 0.254 4.595 4.340 0.000 0.000 0.208 18 R C 1.842 178.139 176.300 -0.005 0.000 1.033 18 R CA 0.834 56.945 56.100 0.018 0.000 1.000 18 R CB -0.151 30.154 30.300 0.008 0.000 0.906 18 R HN 0.512 nan 8.270 nan 0.000 0.462 19 I N -0.316 120.255 120.570 0.001 0.000 2.499 19 I HA 0.066 4.236 4.170 0.000 0.000 0.243 19 I C 0.192 176.187 176.117 -0.204 0.000 1.085 19 I CA 0.116 61.334 61.300 -0.137 0.000 1.422 19 I CB 0.003 37.871 38.000 -0.220 0.000 1.165 19 I HN -0.091 nan 8.210 nan 0.000 0.440 20 F N 2.431 122.368 119.950 -0.021 0.000 2.371 20 F HA 0.271 4.798 4.527 0.000 0.000 0.329 20 F C -1.875 173.903 175.800 -0.035 0.000 1.107 20 F CA -2.393 55.591 58.000 -0.028 0.000 1.137 20 F CB -0.179 38.803 39.000 -0.031 0.000 1.214 20 F HN -0.104 nan 8.300 nan 0.000 0.536 21 P HA 0.208 nan 4.420 nan 0.000 0.232 21 P C -0.870 176.448 177.300 0.030 0.000 1.814 21 P CA 0.131 63.265 63.100 0.057 0.000 1.085 21 P CB 0.021 31.738 31.700 0.028 0.000 1.901 22 L N 1.780 123.017 121.223 0.024 0.000 2.397 22 L HA 0.358 4.698 4.340 0.000 0.000 0.271 22 L C 1.642 178.445 176.870 -0.112 0.000 1.148 22 L CA -0.445 54.363 54.840 -0.054 0.000 0.825 22 L CB 0.812 42.861 42.059 -0.016 0.000 1.117 22 L HN 0.181 nan 8.230 nan 0.000 0.456 23 A N 1.957 124.609 122.820 -0.280 0.000 2.220 23 A HA 0.574 4.894 4.320 0.000 0.000 0.211 23 A C 0.841 178.374 177.584 -0.084 0.000 1.176 23 A CA 0.696 52.558 52.037 -0.293 0.000 0.834 23 A CB 0.130 18.762 19.000 -0.614 0.000 0.868 23 A HN 0.948 nan 8.150 nan 0.000 0.488 24 G N -2.170 106.634 108.800 0.006 0.000 2.368 24 G HA2 0.395 4.355 3.960 0.000 0.000 0.269 24 G HA3 0.395 4.355 3.960 0.000 0.000 0.269 24 G C -1.660 173.498 174.900 0.430 0.000 1.291 24 G CA 0.078 45.377 45.100 0.332 0.000 0.903 24 G HN 0.633 nan 8.290 nan 0.000 0.483 25 V N 0.672 120.824 119.914 0.396 0.000 2.841 25 V HA 0.785 4.905 4.120 0.000 0.000 0.310 25 V C 0.214 176.415 176.094 0.178 0.000 1.090 25 V CA 0.028 62.469 62.300 0.235 0.000 0.930 25 V CB 1.874 33.774 31.823 0.128 0.000 1.014 25 V HN 1.480 nan 8.190 nan 0.000 0.425 26 T N 0.004 114.575 114.554 0.028 0.000 2.918 26 T HA 0.884 5.234 4.350 0.000 0.000 0.286 26 T C -0.269 174.417 174.700 -0.023 0.000 1.026 26 T CA -0.408 61.647 62.100 -0.075 0.000 1.031 26 T CB 1.933 70.580 68.868 -0.367 0.000 1.046 26 T HN 0.977 nan 8.240 nan 0.000 0.479 27 T N -0.470 114.085 114.554 0.001 0.000 2.864 27 T HA 0.775 5.125 4.350 0.000 0.000 0.299 27 T C -1.120 173.578 174.700 -0.003 0.000 1.166 27 T CA -0.986 61.114 62.100 -0.001 0.000 1.007 27 T CB 1.746 70.628 68.868 0.022 0.000 1.219 27 T HN 1.040 nan 8.240 nan 0.000 0.506 28 N N -0.768 117.926 118.700 -0.010 0.000 2.732 28 N HA 0.573 5.313 4.740 0.000 0.000 0.259 28 N C -2.730 172.783 175.510 0.004 0.000 1.402 28 N CA -2.024 51.027 53.050 0.002 0.000 0.829 28 N CB 0.818 39.295 38.487 -0.017 0.000 1.495 28 N HN 0.251 nan 8.380 nan 0.000 0.511 29 P HA -0.142 nan 4.420 nan 0.000 0.216 29 P C 0.774 178.075 177.300 0.002 0.000 1.154 29 P CA 1.763 64.871 63.100 0.013 0.000 0.865 29 P CB 0.146 31.859 31.700 0.022 0.000 0.789 30 S N -1.134 114.562 115.700 -0.007 0.000 2.368 30 S HA -0.067 4.403 4.470 0.000 0.000 0.224 30 S C 1.891 176.479 174.600 -0.020 0.000 1.029 30 S CA 0.901 59.092 58.200 -0.016 0.000 0.988 30 S CB -0.948 62.235 63.200 -0.028 0.000 0.838 30 S HN 0.115 nan 8.310 nan 0.000 0.462 31 I N 1.406 121.960 120.570 -0.027 0.000 2.226 31 I HA -0.159 4.011 4.170 0.000 0.000 0.245 31 I C 1.948 178.058 176.117 -0.011 0.000 1.100 31 I CA 0.904 62.190 61.300 -0.025 0.000 1.374 31 I CB -0.316 37.665 38.000 -0.031 0.000 1.057 31 I HN 0.258 nan 8.210 nan 0.000 0.413 32 I N 1.087 121.654 120.570 -0.005 0.000 2.202 32 I HA -0.243 3.927 4.170 0.000 0.000 0.242 32 I C 2.899 179.017 176.117 0.001 0.000 1.091 32 I CA 1.669 62.970 61.300 0.002 0.000 1.368 32 I CB -1.533 36.471 38.000 0.007 0.000 1.058 32 I HN 0.165 nan 8.210 nan 0.000 0.410 33 A N 1.009 123.829 122.820 -0.001 0.000 1.908 33 A HA -0.172 4.149 4.320 0.000 0.000 0.218 33 A C 2.558 180.140 177.584 -0.003 0.000 1.181 33 A CA 2.175 54.211 52.037 -0.001 0.000 0.627 33 A CB -0.845 18.154 19.000 -0.001 0.000 0.818 33 A HN 0.428 nan 8.150 nan 0.000 0.445 34 A N -0.735 122.082 122.820 -0.006 0.000 1.972 34 A HA 0.114 4.435 4.320 0.000 0.000 0.219 34 A C 2.286 179.867 177.584 -0.004 0.000 1.169 34 A CA 1.854 53.886 52.037 -0.007 0.000 0.635 34 A CB -1.139 17.854 19.000 -0.012 0.000 0.810 34 A HN 0.780 nan 8.150 nan 0.000 0.446 35 G N -1.679 107.120 108.800 -0.003 0.000 2.572 35 G HA2 0.097 4.057 3.960 0.000 0.000 0.216 35 G HA3 0.097 4.057 3.960 0.000 0.000 0.216 35 G C 0.923 175.824 174.900 0.002 0.000 1.133 35 G CA 0.814 45.914 45.100 0.000 0.000 0.791 35 G HN 0.558 nan 8.290 nan 0.000 0.538 36 K N -1.609 118.792 120.400 0.002 0.000 3.596 36 K HA -0.196 4.124 4.320 0.000 0.000 0.295 36 K C 0.313 176.915 176.600 0.004 0.000 1.230 36 K CA 1.388 57.676 56.287 0.002 0.000 1.029 36 K CB -0.900 31.602 32.500 0.002 0.000 1.303 36 K HN 0.373 nan 8.250 nan 0.000 0.442 37 K N 2.041 122.444 120.400 0.005 0.000 2.205 37 K HA 0.229 4.549 4.320 0.000 0.000 0.279 37 K C -2.269 174.336 176.600 0.007 0.000 1.027 37 K CA -1.782 54.509 56.287 0.007 0.000 0.932 37 K CB 0.800 33.305 32.500 0.009 0.000 1.032 37 K HN -0.054 nan 8.250 nan 0.000 0.466 38 P HA 0.011 nan 4.420 nan 0.000 0.272 38 P C 0.673 177.978 177.300 0.008 0.000 1.230 38 P CA -0.200 62.904 63.100 0.007 0.000 0.788 38 P CB 0.750 32.453 31.700 0.005 0.000 0.949 39 L N 0.978 122.206 121.223 0.008 0.000 2.013 39 L HA -0.251 4.089 4.340 0.000 0.000 0.212 39 L C 2.063 178.937 176.870 0.008 0.000 1.073 39 L CA 2.363 57.208 54.840 0.009 0.000 0.753 39 L CB -1.073 40.990 42.059 0.008 0.000 0.890 39 L HN 0.466 nan 8.230 nan 0.000 0.432 40 D N -1.027 119.376 120.400 0.004 0.000 2.351 40 D HA -0.114 4.526 4.640 0.000 0.000 0.216 40 D C 1.740 178.043 176.300 0.005 0.000 0.968 40 D CA 0.783 54.785 54.000 0.002 0.000 0.899 40 D CB -0.274 40.525 40.800 -0.000 0.000 0.907 40 D HN 0.208 nan 8.370 nan 0.000 0.514 41 V N 0.288 120.207 119.914 0.008 0.000 2.490 41 V HA -0.103 4.018 4.120 0.000 0.000 0.238 41 V C 2.710 178.814 176.094 0.017 0.000 1.056 41 V CA 1.007 63.314 62.300 0.011 0.000 1.075 41 V CB 0.143 31.972 31.823 0.010 0.000 0.746 41 V HN 0.253 nan 8.190 nan 0.000 0.479 42 V N -0.852 119.073 119.914 0.018 0.000 2.307 42 V HA -0.203 3.918 4.120 0.000 0.000 0.245 42 V C 2.295 178.409 176.094 0.034 0.000 1.045 42 V CA 1.775 64.089 62.300 0.024 0.000 1.024 42 V CB -1.093 30.742 31.823 0.021 0.000 0.651 42 V HN 0.421 nan 8.190 nan 0.000 0.449 43 L N 0.166 121.407 121.223 0.031 0.000 2.013 43 L HA -0.105 4.235 4.340 0.000 0.000 0.212 43 L C 0.436 177.342 176.870 0.058 0.000 1.073 43 L CA 2.194 57.059 54.840 0.040 0.000 0.753 43 L CB -2.041 40.032 42.059 0.023 0.000 0.890 43 L HN 0.356 nan 8.230 nan 0.000 0.432 44 P HA -0.171 nan 4.420 nan 0.000 0.216 44 P C 1.514 178.867 177.300 0.090 0.000 1.153 44 P CA 1.239 64.370 63.100 0.051 0.000 0.848 44 P CB 0.002 31.714 31.700 0.020 0.000 0.787 45 Q N -0.795 119.042 119.800 0.062 0.000 2.124 45 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 45 Q C 2.155 178.194 176.000 0.064 0.000 0.977 45 Q CA 1.121 56.958 55.803 0.057 0.000 0.850 45 Q CB -0.684 28.077 28.738 0.037 0.000 0.901 45 Q HN 0.303 nan 8.270 nan 0.000 0.429 46 L N -0.068 121.197 121.223 0.071 0.000 2.093 46 L HA -0.187 4.153 4.340 0.000 0.000 0.208 46 L C 2.678 179.595 176.870 0.079 0.000 1.085 46 L CA 1.021 55.901 54.840 0.067 0.000 0.755 46 L CB -0.647 41.453 42.059 0.070 0.000 0.904 46 L HN 0.411 nan 8.230 nan 0.000 0.435 47 H N 0.497 119.583 119.070 0.026 0.000 2.352 47 H HA -0.160 4.397 4.556 0.000 0.000 0.299 47 H C 1.858 177.201 175.328 0.025 0.000 1.097 47 H CA 1.604 57.667 56.048 0.026 0.000 1.311 47 H CB 0.441 30.213 29.762 0.016 0.000 1.377 47 H HN 0.307 nan 8.280 nan 0.000 0.504 48 E N 0.470 120.700 120.200 0.051 0.000 2.112 48 E HA -0.010 4.340 4.350 0.000 0.000 0.190 48 E C 2.382 178.963 176.600 -0.031 0.000 0.979 48 E CA 0.770 57.171 56.400 0.001 0.000 0.814 48 E CB -0.362 29.381 29.700 0.072 0.000 0.762 48 E HN 0.540 nan 8.360 nan 0.000 0.460 49 A N 1.910 124.727 122.820 -0.004 0.000 1.933 49 A HA -0.164 4.156 4.320 0.000 0.000 0.218 49 A C 2.266 179.842 177.584 -0.014 0.000 1.175 49 A CA 1.807 53.844 52.037 -0.001 0.000 0.628 49 A CB -0.694 18.315 19.000 0.016 0.000 0.814 49 A HN 0.377 nan 8.150 nan 0.000 0.444 50 M N -2.894 116.686 119.600 -0.034 0.000 2.557 50 M HA 0.323 4.803 4.480 0.000 0.000 0.259 50 M C 1.124 177.390 176.300 -0.056 0.000 1.086 50 M CA 1.470 56.751 55.300 -0.031 0.000 1.096 50 M CB 0.098 32.685 32.600 -0.020 0.000 1.424 50 M HN 0.629 nan 8.290 nan 0.000 0.488 51 G N -0.665 108.082 108.800 -0.089 0.000 2.155 51 G HA2 0.069 4.030 3.960 0.000 0.000 0.130 51 G HA3 0.069 4.030 3.960 0.000 0.000 0.130 51 G C 0.735 175.557 174.900 -0.130 0.000 1.027 51 G CA -0.289 44.762 45.100 -0.081 0.000 0.705 51 G HN 1.102 nan 8.290 nan 0.000 0.496 52 G N -1.139 107.503 108.800 -0.262 0.000 2.228 52 G HA2 -0.287 3.673 3.960 0.000 0.000 0.270 52 G HA3 -0.287 3.673 3.960 0.000 0.000 0.270 52 G C 0.229 174.930 174.900 -0.333 0.000 0.976 52 G CA 1.484 46.379 45.100 -0.342 0.000 0.636 52 G HN 1.128 nan 8.290 nan 0.000 0.542 53 Q N -0.760 118.900 119.800 -0.234 0.000 2.397 53 Q HA 0.601 4.941 4.340 0.000 0.000 0.275 53 Q C 0.201 176.156 176.000 -0.076 0.000 1.090 53 Q CA -0.162 55.584 55.803 -0.094 0.000 0.809 53 Q CB 2.476 31.195 28.738 -0.032 0.000 1.362 53 Q HN 1.443 nan 8.270 nan 0.000 0.431 54 G N 1.270 110.075 108.800 0.007 0.000 2.343 54 G HA2 -0.033 3.927 3.960 0.000 0.000 0.465 54 G HA3 -0.033 3.927 3.960 0.000 0.000 0.465 54 G C -1.863 173.108 174.900 0.117 0.000 1.282 54 G CA -0.985 44.150 45.100 0.059 0.000 0.996 54 G HN 0.553 nan 8.290 nan 0.000 0.521 55 R N -0.708 119.911 120.500 0.198 0.000 2.637 55 R HA 0.831 5.171 4.340 0.000 0.000 0.291 55 R C -0.781 175.601 176.300 0.137 0.000 0.963 55 R CA -0.873 55.313 56.100 0.143 0.000 0.901 55 R CB 1.210 31.613 30.300 0.172 0.000 1.160 55 R HN 0.556 nan 8.270 nan 0.000 0.457 56 L N 3.694 124.881 121.223 -0.061 0.000 2.342 56 L HA 0.606 4.946 4.340 0.000 0.000 0.271 56 L C -1.224 175.495 176.870 -0.252 0.000 1.008 56 L CA -0.893 53.944 54.840 -0.005 0.000 0.818 56 L CB 1.757 43.840 42.059 0.039 0.000 1.296 56 L HN 0.581 nan 8.230 nan 0.000 0.427 57 F N 1.146 121.027 119.950 -0.115 0.000 2.547 57 F HA 0.769 5.296 4.527 0.000 0.000 0.316 57 F C 0.099 175.850 175.800 -0.081 0.000 1.121 57 F CA -0.597 57.321 58.000 -0.137 0.000 0.911 57 F CB 2.107 40.960 39.000 -0.245 0.000 1.179 57 F HN 0.388 nan 8.300 nan 0.000 0.443 58 A N 2.669 125.549 122.820 0.100 0.000 2.475 58 A HA 0.716 5.037 4.320 0.000 0.000 0.301 58 A C -1.435 176.183 177.584 0.057 0.000 1.059 58 A CA -0.752 51.322 52.037 0.061 0.000 0.710 58 A CB 1.956 20.974 19.000 0.030 0.000 1.288 58 A HN 0.721 nan 8.150 nan 0.000 0.408 59 Q N 0.778 120.607 119.800 0.048 0.000 2.245 59 Q HA 0.583 4.923 4.340 0.000 0.000 0.256 59 Q C -0.105 175.916 176.000 0.034 0.000 0.942 59 Q CA -0.768 55.063 55.803 0.047 0.000 0.896 59 Q CB 1.606 30.376 28.738 0.052 0.000 1.272 59 Q HN 1.017 nan 8.270 nan 0.000 0.442 60 V N 1.609 121.543 119.914 0.033 0.000 3.185 60 V HA 0.172 4.293 4.120 0.000 0.000 0.305 60 V C 0.394 176.503 176.094 0.024 0.000 1.090 60 V CA -0.334 61.980 62.300 0.024 0.000 1.107 60 V CB 0.956 32.792 31.823 0.022 0.000 1.061 60 V HN 0.964 nan 8.190 nan 0.000 0.480 61 M N 1.261 120.872 119.600 0.018 0.000 2.393 61 M HA 0.427 4.907 4.480 0.000 0.000 0.270 61 M C 1.029 177.337 176.300 0.014 0.000 1.127 61 M CA 0.364 55.674 55.300 0.017 0.000 1.104 61 M CB -0.286 32.322 32.600 0.014 0.000 1.523 61 M HN 0.937 nan 8.290 nan 0.000 0.546 62 A N 0.672 123.499 122.820 0.011 0.000 2.448 62 A HA 0.265 4.585 4.320 0.000 0.000 0.239 62 A C 1.175 178.764 177.584 0.008 0.000 1.080 62 A CA 0.598 52.640 52.037 0.008 0.000 0.779 62 A CB 0.067 19.071 19.000 0.007 0.000 1.026 62 A HN 0.395 nan 8.150 nan 0.000 0.499 63 T N 0.186 114.744 114.554 0.005 0.000 3.014 63 T HA 0.137 4.487 4.350 0.000 0.000 0.250 63 T C 0.829 175.530 174.700 0.002 0.000 1.060 63 T CA 1.052 63.154 62.100 0.004 0.000 1.040 63 T CB -0.223 68.646 68.868 0.002 0.000 0.971 63 T HN 1.006 nan 8.240 nan 0.000 0.497 64 T N -0.858 113.697 114.554 0.002 0.000 2.925 64 T HA 0.765 5.115 4.350 0.000 0.000 0.285 64 T C 1.595 176.297 174.700 0.003 0.000 1.021 64 T CA -0.284 61.817 62.100 0.001 0.000 1.042 64 T CB 1.795 70.664 68.868 0.001 0.000 1.037 64 T HN -0.058 nan 8.240 nan 0.000 0.481 65 A N 0.863 123.685 122.820 0.002 0.000 1.892 65 A HA -0.126 4.195 4.320 0.000 0.000 0.218 65 A C 2.220 179.806 177.584 0.004 0.000 1.188 65 A CA 2.062 54.101 52.037 0.003 0.000 0.631 65 A CB -1.156 17.845 19.000 0.002 0.000 0.822 65 A HN 1.044 nan 8.150 nan 0.000 0.447 66 E N -0.680 119.522 120.200 0.002 0.000 2.077 66 E HA -0.139 4.211 4.350 0.000 0.000 0.193 66 E C 2.080 178.682 176.600 0.003 0.000 0.989 66 E CA 1.128 57.529 56.400 0.002 0.000 0.800 66 E CB -0.445 29.256 29.700 0.001 0.000 0.746 66 E HN 0.521 nan 8.360 nan 0.000 0.452 67 G N 0.695 109.497 108.800 0.003 0.000 2.422 67 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 67 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 67 G C 1.554 176.458 174.900 0.005 0.000 1.146 67 G CA 0.843 45.946 45.100 0.004 0.000 0.769 67 G HN 0.198 nan 8.290 nan 0.000 0.547 68 M N 0.051 119.655 119.600 0.007 0.000 2.175 68 M HA -0.028 4.453 4.480 0.000 0.000 0.264 68 M C 2.638 178.943 176.300 0.008 0.000 1.063 68 M CA 0.776 56.081 55.300 0.009 0.000 1.119 68 M CB -0.235 32.372 32.600 0.011 0.000 1.377 68 M HN 0.094 nan 8.290 nan 0.000 0.415 69 V N 0.979 120.897 119.914 0.007 0.000 2.343 69 V HA -0.255 3.865 4.120 0.000 0.000 0.247 69 V C 2.008 178.104 176.094 0.004 0.000 1.051 69 V CA 1.653 63.956 62.300 0.005 0.000 1.036 69 V CB -0.852 30.974 31.823 0.004 0.000 0.654 69 V HN 0.479 nan 8.190 nan 0.000 0.451 70 N N 0.269 118.970 118.700 0.003 0.000 2.166 70 N HA -0.154 4.586 4.740 0.000 0.000 0.186 70 N C 1.542 177.053 175.510 0.002 0.000 1.019 70 N CA 1.548 54.599 53.050 0.002 0.000 0.856 70 N CB -0.396 38.092 38.487 0.002 0.000 0.993 70 N HN 0.464 nan 8.380 nan 0.000 0.426 71 D N 0.882 121.285 120.400 0.004 0.000 2.117 71 D HA -0.035 4.606 4.640 0.000 0.000 0.197 71 D C 1.855 178.158 176.300 0.004 0.000 0.987 71 D CA 1.039 55.042 54.000 0.005 0.000 0.829 71 D CB -0.302 40.504 40.800 0.008 0.000 0.961 71 D HN 0.217 nan 8.370 nan 0.000 0.460 72 A N 0.567 123.390 122.820 0.004 0.000 1.902 72 A HA -0.143 4.177 4.320 0.000 0.000 0.217 72 A C 2.354 179.936 177.584 -0.003 0.000 1.181 72 A CA 1.002 53.041 52.037 0.002 0.000 0.623 72 A CB -0.812 18.191 19.000 0.005 0.000 0.818 72 A HN 0.228 nan 8.150 nan 0.000 0.443 73 L N -0.773 120.448 121.223 -0.003 0.000 2.046 73 L HA -0.230 4.110 4.340 0.000 0.000 0.208 73 L C 2.594 179.460 176.870 -0.007 0.000 1.077 73 L CA 1.846 56.683 54.840 -0.006 0.000 0.747 73 L CB -0.508 41.548 42.059 -0.004 0.000 0.896 73 L HN 0.385 nan 8.230 nan 0.000 0.432 74 K N 0.167 120.564 120.400 -0.005 0.000 2.057 74 K HA -0.138 4.182 4.320 0.000 0.000 0.207 74 K C 2.117 178.712 176.600 -0.008 0.000 1.049 74 K CA 1.122 57.406 56.287 -0.006 0.000 0.931 74 K CB -0.226 32.273 32.500 -0.003 0.000 0.714 74 K HN 0.228 nan 8.250 nan 0.000 0.440 75 L N 0.802 122.020 121.223 -0.008 0.000 2.046 75 L HA -0.167 4.173 4.340 0.000 0.000 0.208 75 L C 2.478 179.336 176.870 -0.021 0.000 1.077 75 L CA 1.051 55.885 54.840 -0.011 0.000 0.747 75 L CB -0.357 41.697 42.059 -0.008 0.000 0.896 75 L HN 0.135 nan 8.230 nan 0.000 0.432 76 R N 0.019 120.506 120.500 -0.022 0.000 2.193 76 R HA -0.095 4.245 4.340 0.000 0.000 0.229 76 R C 2.457 178.740 176.300 -0.029 0.000 1.110 76 R CA 1.491 57.573 56.100 -0.029 0.000 0.988 76 R CB -0.717 29.569 30.300 -0.024 0.000 0.871 76 R HN 0.517 nan 8.270 nan 0.000 0.458 77 S N -0.055 115.631 115.700 -0.023 0.000 2.461 77 S HA 0.023 4.493 4.470 0.000 0.000 0.228 77 S C 2.004 176.588 174.600 -0.027 0.000 1.005 77 S CA 0.418 58.604 58.200 -0.023 0.000 0.942 77 S CB -0.172 63.018 63.200 -0.016 0.000 0.776 77 S HN 0.203 nan 8.310 nan 0.000 0.514 78 I N 0.608 121.161 120.570 -0.028 0.000 2.429 78 I HA 0.199 4.369 4.170 0.000 0.000 0.247 78 I C 0.109 176.197 176.117 -0.048 0.000 1.099 78 I CA 0.606 61.888 61.300 -0.030 0.000 1.422 78 I CB 0.139 38.127 38.000 -0.019 0.000 1.112 78 I HN 0.261 nan 8.210 nan 0.000 0.430 79 I N 1.284 121.823 120.570 -0.053 0.000 2.476 79 I HA 0.249 4.419 4.170 0.000 0.000 0.281 79 I C 1.103 177.177 176.117 -0.071 0.000 1.040 79 I CA -0.391 60.862 61.300 -0.078 0.000 1.094 79 I CB 1.023 38.987 38.000 -0.060 0.000 1.219 79 I HN -0.000 nan 8.210 nan 0.000 0.450 80 A N 5.375 128.148 122.820 -0.078 0.000 1.927 80 A HA -0.206 4.115 4.320 0.000 0.000 0.220 80 A C 1.285 178.839 177.584 -0.050 0.000 1.185 80 A CA 2.336 54.339 52.037 -0.057 0.000 0.639 80 A CB -0.383 18.584 19.000 -0.056 0.000 0.820 80 A HN 0.773 nan 8.150 nan 0.000 0.451 81 D N -1.505 118.862 120.400 -0.055 0.000 2.463 81 D HA 0.215 4.855 4.640 0.000 0.000 0.224 81 D C 0.326 176.578 176.300 -0.081 0.000 1.174 81 D CA -0.509 53.462 54.000 -0.048 0.000 0.829 81 D CB -0.741 40.046 40.800 -0.023 0.000 0.993 81 D HN 0.482 nan 8.370 nan 0.000 0.497 82 I N 0.699 121.213 120.570 -0.093 0.000 2.754 82 I HA 0.019 4.189 4.170 0.000 0.000 0.285 82 I C -0.369 175.633 176.117 -0.192 0.000 1.166 82 I CA -0.318 60.894 61.300 -0.146 0.000 1.417 82 I CB 1.009 38.952 38.000 -0.095 0.000 1.382 82 I HN -0.238 nan 8.210 nan 0.000 0.588 83 V N 7.800 127.495 119.914 -0.365 0.000 2.407 83 V HA 0.190 4.311 4.120 0.000 0.000 0.278 83 V C -0.060 175.947 176.094 -0.145 0.000 1.037 83 V CA -0.611 61.489 62.300 -0.332 0.000 0.900 83 V CB 1.332 32.705 31.823 -0.750 0.000 0.983 83 V HN 0.424 nan 8.190 nan 0.000 0.459 84 V N 6.115 126.011 119.914 -0.030 0.000 2.432 84 V HA 0.262 4.382 4.120 0.000 0.000 0.271 84 V C 0.391 176.529 176.094 0.073 0.000 1.046 84 V CA -0.750 61.563 62.300 0.021 0.000 0.945 84 V CB 0.826 32.658 31.823 0.015 0.000 0.992 84 V HN 0.803 nan 8.190 nan 0.000 0.471 85 K N 3.978 124.432 120.400 0.089 0.000 2.276 85 K HA 0.604 4.925 4.320 0.000 0.000 0.283 85 K C -0.929 175.710 176.600 0.065 0.000 1.044 85 K CA -0.401 55.943 56.287 0.096 0.000 0.944 85 K CB 1.567 34.125 32.500 0.096 0.000 1.012 85 K HN 0.452 nan 8.250 nan 0.000 0.472 86 V N 5.213 125.162 119.914 0.057 0.000 2.483 86 V HA 0.255 4.376 4.120 0.000 0.000 0.297 86 V C -2.203 173.908 176.094 0.028 0.000 1.027 86 V CA -2.238 60.086 62.300 0.040 0.000 0.855 86 V CB 1.600 33.444 31.823 0.035 0.000 0.995 86 V HN 0.744 nan 8.190 nan 0.000 0.424 87 P HA 0.060 nan 4.420 nan 0.000 0.268 87 P C -0.166 177.132 177.300 -0.003 0.000 1.204 87 P CA 0.161 63.266 63.100 0.007 0.000 0.768 87 P CB 1.060 32.771 31.700 0.018 0.000 0.842 88 V N 4.476 124.378 119.914 -0.019 0.000 2.229 88 V HA 0.091 4.211 4.120 0.000 0.000 0.245 88 V C 1.285 177.370 176.094 -0.015 0.000 1.243 88 V CA 0.425 62.716 62.300 -0.014 0.000 1.176 88 V CB -1.203 30.608 31.823 -0.019 0.000 1.323 88 V HN 0.732 nan 8.190 nan 0.000 0.499 89 T N 0.512 115.060 114.554 -0.010 0.000 2.841 89 T HA 0.732 5.082 4.350 0.000 0.000 0.276 89 T C 1.333 176.027 174.700 -0.009 0.000 1.003 89 T CA -0.030 62.062 62.100 -0.013 0.000 0.995 89 T CB 1.971 70.831 68.868 -0.013 0.000 1.260 89 T HN 0.287 nan 8.240 nan 0.000 0.581 90 A N 0.448 123.261 122.820 -0.011 0.000 1.865 90 A HA -0.079 4.242 4.320 0.000 0.000 0.217 90 A C 2.215 179.796 177.584 -0.005 0.000 1.191 90 A CA 1.441 53.473 52.037 -0.008 0.000 0.623 90 A CB -1.029 17.965 19.000 -0.010 0.000 0.826 90 A HN 0.843 nan 8.150 nan 0.000 0.444 91 E N -0.457 119.741 120.200 -0.004 0.000 2.150 91 E HA -0.099 4.251 4.350 0.000 0.000 0.193 91 E C 2.156 178.757 176.600 0.001 0.000 0.985 91 E CA 1.012 57.411 56.400 -0.001 0.000 0.814 91 E CB -0.728 28.972 29.700 -0.001 0.000 0.752 91 E HN 0.590 nan 8.360 nan 0.000 0.466 92 G N 1.227 110.028 108.800 0.002 0.000 2.418 92 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 92 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 92 G C 1.748 176.652 174.900 0.007 0.000 1.158 92 G CA 0.412 45.515 45.100 0.006 0.000 0.771 92 G HN 0.176 nan 8.290 nan 0.000 0.545 93 L N 0.619 121.844 121.223 0.003 0.000 2.046 93 L HA -0.073 4.267 4.340 0.000 0.000 0.208 93 L C 3.426 180.299 176.870 0.004 0.000 1.077 93 L CA 1.019 55.861 54.840 0.004 0.000 0.747 93 L CB -0.400 41.659 42.059 -0.000 0.000 0.896 93 L HN 0.317 nan 8.230 nan 0.000 0.432 94 A N -0.007 122.814 122.820 0.002 0.000 1.902 94 A HA -0.191 4.129 4.320 0.000 0.000 0.217 94 A C 2.519 180.106 177.584 0.005 0.000 1.181 94 A CA 1.792 53.831 52.037 0.002 0.000 0.623 94 A CB -0.686 18.315 19.000 0.001 0.000 0.818 94 A HN 0.416 nan 8.150 nan 0.000 0.443 95 A N -0.107 122.717 122.820 0.007 0.000 1.902 95 A HA -0.068 4.252 4.320 0.000 0.000 0.217 95 A C 2.112 179.703 177.584 0.012 0.000 1.181 95 A CA 1.475 53.517 52.037 0.009 0.000 0.623 95 A CB -0.604 18.402 19.000 0.011 0.000 0.818 95 A HN 0.495 nan 8.150 nan 0.000 0.443 96 I N -0.367 120.212 120.570 0.015 0.000 2.208 96 I HA -0.290 3.880 4.170 0.000 0.000 0.245 96 I C 2.431 178.557 176.117 0.015 0.000 1.097 96 I CA 1.520 62.832 61.300 0.019 0.000 1.363 96 I CB -0.246 37.767 38.000 0.022 0.000 1.051 96 I HN 0.307 nan 8.210 nan 0.000 0.413 97 K N 0.295 120.701 120.400 0.010 0.000 2.057 97 K HA -0.133 4.188 4.320 0.000 0.000 0.206 97 K C 2.147 178.751 176.600 0.007 0.000 1.050 97 K CA 1.395 57.687 56.287 0.008 0.000 0.935 97 K CB -0.157 32.345 32.500 0.005 0.000 0.715 97 K HN 0.317 nan 8.250 nan 0.000 0.439 98 M N 0.710 120.315 119.600 0.007 0.000 2.132 98 M HA -0.132 4.348 4.480 0.000 0.000 0.263 98 M C 2.131 178.436 176.300 0.007 0.000 1.065 98 M CA 1.458 56.761 55.300 0.006 0.000 1.122 98 M CB -0.253 32.350 32.600 0.005 0.000 1.365 98 M HN 0.073 nan 8.290 nan 0.000 0.411 99 L N -0.204 121.025 121.223 0.010 0.000 2.141 99 L HA -0.186 4.154 4.340 0.000 0.000 0.209 99 L C 2.505 179.381 176.870 0.011 0.000 1.094 99 L CA 0.822 55.668 54.840 0.011 0.000 0.763 99 L CB -0.608 41.461 42.059 0.015 0.000 0.908 99 L HN 0.211 nan 8.230 nan 0.000 0.437 100 K N 1.036 121.443 120.400 0.012 0.000 2.057 100 K HA -0.123 4.198 4.320 0.000 0.000 0.207 100 K C 2.015 178.620 176.600 0.008 0.000 1.049 100 K CA 1.670 57.964 56.287 0.012 0.000 0.931 100 K CB -0.350 32.157 32.500 0.011 0.000 0.714 100 K HN 0.186 nan 8.250 nan 0.000 0.440 101 A N 0.683 123.507 122.820 0.006 0.000 1.969 101 A HA -0.107 4.213 4.320 0.000 0.000 0.218 101 A C 1.716 179.303 177.584 0.004 0.000 1.169 101 A CA 1.635 53.674 52.037 0.004 0.000 0.635 101 A CB -0.401 18.601 19.000 0.003 0.000 0.810 101 A HN 0.514 nan 8.150 nan 0.000 0.445 102 E N -1.502 118.701 120.200 0.004 0.000 2.489 102 E HA 0.229 4.579 4.350 0.000 0.000 0.193 102 E C 1.036 177.637 176.600 0.003 0.000 1.057 102 E CA 0.239 56.641 56.400 0.003 0.000 0.866 102 E CB -0.083 29.619 29.700 0.002 0.000 0.916 102 E HN 0.722 nan 8.360 nan 0.000 0.500 103 G N 1.929 110.732 108.800 0.005 0.000 2.147 103 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 103 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 103 G C 0.155 175.057 174.900 0.005 0.000 1.005 103 G CA -0.009 45.094 45.100 0.005 0.000 0.713 103 G HN 0.231 nan 8.290 nan 0.000 0.515 104 I N 2.652 123.225 120.570 0.006 0.000 2.304 104 I HA 0.269 4.439 4.170 0.000 0.000 0.291 104 I C -1.506 174.619 176.117 0.014 0.000 1.018 104 I CA -2.344 58.959 61.300 0.004 0.000 1.260 104 I CB 1.446 39.447 38.000 0.002 0.000 1.390 104 I HN -0.061 nan 8.210 nan 0.000 0.475 105 P HA 0.067 nan 4.420 nan 0.000 0.268 105 P C -0.463 176.870 177.300 0.055 0.000 1.204 105 P CA 0.090 63.215 63.100 0.041 0.000 0.768 105 P CB 0.765 32.490 31.700 0.041 0.000 0.842 106 T N 0.653 115.265 114.554 0.096 0.000 2.916 106 T HA 0.694 5.045 4.350 0.000 0.000 0.292 106 T C -0.733 174.089 174.700 0.203 0.000 1.064 106 T CA -0.989 61.180 62.100 0.114 0.000 1.011 106 T CB 1.631 70.546 68.868 0.077 0.000 1.152 106 T HN 0.409 nan 8.240 nan 0.000 0.510 107 L N 0.924 122.264 121.223 0.195 0.000 2.409 107 L HA 0.772 5.112 4.340 0.000 0.000 0.272 107 L C 0.107 177.052 176.870 0.126 0.000 0.980 107 L CA -0.707 54.271 54.840 0.230 0.000 0.826 107 L CB 1.461 43.673 42.059 0.255 0.000 1.268 107 L HN 1.047 nan 8.230 nan 0.000 0.407 108 G N 2.533 111.393 108.800 0.101 0.000 2.365 108 G HA2 0.413 4.373 3.960 0.000 0.000 0.293 108 G HA3 0.413 4.373 3.960 0.000 0.000 0.293 108 G C -0.313 174.594 174.900 0.011 0.000 1.128 108 G CA -0.038 45.089 45.100 0.046 0.000 0.971 108 G HN 0.590 nan 8.290 nan 0.000 0.422 109 T N 0.866 115.414 114.554 -0.010 0.000 2.919 109 T HA 0.532 4.882 4.350 0.000 0.000 0.282 109 T C 0.984 175.556 174.700 -0.213 0.000 1.020 109 T CA 0.847 62.907 62.100 -0.067 0.000 0.994 109 T CB 0.798 69.690 68.868 0.040 0.000 1.180 109 T HN 1.951 nan 8.240 nan 0.000 0.566 110 A N 0.544 123.008 122.820 -0.594 0.000 2.791 110 A HA -0.094 4.226 4.320 0.000 0.000 0.292 110 A C 0.226 177.542 177.584 -0.446 0.000 1.487 110 A CA 0.637 52.174 52.037 -0.834 0.000 0.760 110 A CB -2.468 16.434 19.000 -0.164 0.000 1.031 110 A HN 0.747 nan 8.150 nan 0.000 0.503 111 V N 0.089 119.676 119.914 -0.545 0.000 2.408 111 V HA 0.353 4.473 4.120 0.000 0.000 0.267 111 V C 0.881 176.829 176.094 -0.244 0.000 1.047 111 V CA 0.414 62.579 62.300 -0.226 0.000 0.937 111 V CB 0.660 32.387 31.823 -0.160 0.000 0.999 111 V HN 0.495 nan 8.190 nan 0.000 0.472 112 Y N 2.950 123.156 120.300 -0.158 0.000 2.481 112 Y HA 0.537 5.087 4.550 0.000 0.000 0.247 112 Y C 1.191 177.062 175.900 -0.047 0.000 1.151 112 Y CA 0.016 58.065 58.100 -0.086 0.000 1.238 112 Y CB 1.075 39.496 38.460 -0.066 0.000 1.179 112 Y HN 0.671 nan 8.280 nan 0.000 0.524 113 G N -1.307 107.540 108.800 0.078 0.000 2.659 113 G HA2 0.519 4.479 3.960 0.000 0.000 0.296 113 G HA3 0.519 4.479 3.960 0.000 0.000 0.296 113 G C 0.307 175.221 174.900 0.025 0.000 1.369 113 G CA -0.151 44.978 45.100 0.049 0.000 0.937 113 G HN 0.070 nan 8.290 nan 0.000 0.485 114 A N 0.870 123.706 122.820 0.026 0.000 1.873 114 A HA 0.257 4.577 4.320 0.000 0.000 0.215 114 A C 2.719 180.318 177.584 0.025 0.000 1.186 114 A CA 2.690 54.743 52.037 0.028 0.000 0.616 114 A CB -0.766 18.255 19.000 0.036 0.000 0.823 114 A HN 1.581 nan 8.150 nan 0.000 0.442 115 A N -0.677 122.155 122.820 0.020 0.000 1.902 115 A HA -0.235 4.085 4.320 0.000 0.000 0.217 115 A C 2.234 179.822 177.584 0.007 0.000 1.181 115 A CA 1.854 53.898 52.037 0.011 0.000 0.623 115 A CB -0.654 18.348 19.000 0.005 0.000 0.818 115 A HN 0.683 nan 8.150 nan 0.000 0.443 116 Q N -0.433 119.372 119.800 0.008 0.000 2.061 116 Q HA -0.158 4.183 4.340 0.000 0.000 0.204 116 Q C 2.059 178.061 176.000 0.002 0.000 0.984 116 Q CA 2.016 57.821 55.803 0.003 0.000 0.846 116 Q CB -0.611 28.131 28.738 0.007 0.000 0.902 116 Q HN 0.550 nan 8.270 nan 0.000 0.421 117 G N 1.456 110.259 108.800 0.005 0.000 2.421 117 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 117 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 117 G C 1.379 176.289 174.900 0.016 0.000 1.171 117 G CA 0.912 46.016 45.100 0.007 0.000 0.775 117 G HN 0.412 nan 8.290 nan 0.000 0.543 118 L N 0.611 121.846 121.223 0.020 0.000 2.042 118 L HA 0.028 4.368 4.340 0.000 0.000 0.210 118 L C 2.686 179.564 176.870 0.013 0.000 1.076 118 L CA 1.430 56.285 54.840 0.024 0.000 0.749 118 L CB -0.503 41.575 42.059 0.031 0.000 0.893 118 L HN 0.227 nan 8.230 nan 0.000 0.432 119 L N -0.530 120.695 121.223 0.004 0.000 2.042 119 L HA -0.236 4.104 4.340 0.000 0.000 0.210 119 L C 2.739 179.612 176.870 0.004 0.000 1.076 119 L CA 1.611 56.450 54.840 -0.002 0.000 0.749 119 L CB -0.903 41.153 42.059 -0.006 0.000 0.893 119 L HN 0.574 nan 8.230 nan 0.000 0.432 120 S N -0.089 115.616 115.700 0.009 0.000 2.382 120 S HA -0.150 4.320 4.470 0.000 0.000 0.228 120 S C 2.129 176.742 174.600 0.021 0.000 1.027 120 S CA 0.834 59.044 58.200 0.016 0.000 0.991 120 S CB -0.366 62.845 63.200 0.019 0.000 0.823 120 S HN 0.356 nan 8.310 nan 0.000 0.469 121 A N 1.979 124.812 122.820 0.022 0.000 1.897 121 A HA 0.252 4.572 4.320 0.000 0.000 0.215 121 A C 2.310 179.903 177.584 0.014 0.000 1.181 121 A CA 1.177 53.226 52.037 0.020 0.000 0.620 121 A CB -0.803 18.208 19.000 0.019 0.000 0.821 121 A HN 0.542 nan 8.150 nan 0.000 0.443 122 L N -0.810 120.421 121.223 0.012 0.000 2.201 122 L HA -0.148 4.192 4.340 0.000 0.000 0.212 122 L C 2.832 179.705 176.870 0.005 0.000 1.105 122 L CA 0.871 55.715 54.840 0.007 0.000 0.775 122 L CB -0.407 41.651 42.059 -0.002 0.000 0.913 122 L HN 0.440 nan 8.230 nan 0.000 0.440 123 A N -0.726 122.098 122.820 0.007 0.000 2.119 123 A HA 0.249 4.569 4.320 0.000 0.000 0.216 123 A C 1.804 179.395 177.584 0.011 0.000 1.152 123 A CA 1.136 53.177 52.037 0.007 0.000 0.708 123 A CB -0.140 18.865 19.000 0.008 0.000 0.805 123 A HN 0.507 nan 8.150 nan 0.000 0.460 124 G N -2.606 106.202 108.800 0.014 0.000 2.425 124 G HA2 0.243 4.203 3.960 0.000 0.000 0.177 124 G HA3 0.243 4.203 3.960 0.000 0.000 0.177 124 G C 0.388 175.303 174.900 0.025 0.000 0.999 124 G CA -0.031 45.078 45.100 0.016 0.000 0.723 124 G HN 1.347 nan 8.290 nan 0.000 0.491 125 A N 0.694 123.535 122.820 0.035 0.000 2.511 125 A HA 0.564 4.884 4.320 0.000 0.000 0.242 125 A C 1.090 178.702 177.584 0.047 0.000 1.069 125 A CA 1.321 53.395 52.037 0.061 0.000 0.763 125 A CB 0.420 19.464 19.000 0.073 0.000 1.001 125 A HN 0.514 nan 8.150 nan 0.000 0.498 126 E N 1.129 121.369 120.200 0.067 0.000 2.170 126 E HA -0.013 4.338 4.350 0.000 0.000 0.191 126 E C -0.767 175.720 176.600 -0.189 0.000 0.981 126 E CA 0.724 57.087 56.400 -0.060 0.000 0.830 126 E CB 0.080 29.752 29.700 -0.047 0.000 0.775 126 E HN 0.750 nan 8.360 nan 0.000 0.470 127 Y N -0.977 119.382 120.300 0.098 0.000 2.536 127 Y HA 0.463 5.013 4.550 0.000 0.000 0.347 127 Y C -0.709 175.225 175.900 0.058 0.000 1.000 127 Y CA -1.104 57.053 58.100 0.095 0.000 1.051 127 Y CB 2.230 40.771 38.460 0.135 0.000 1.259 127 Y HN -0.342 nan 8.280 nan 0.000 0.468 128 V N 1.948 121.984 119.914 0.203 0.000 2.525 128 V HA 0.742 4.862 4.120 0.000 0.000 0.299 128 V C -0.727 175.414 176.094 0.079 0.000 1.034 128 V CA -0.968 61.395 62.300 0.105 0.000 0.863 128 V CB 1.544 33.407 31.823 0.067 0.000 0.999 128 V HN 0.852 nan 8.190 nan 0.000 0.423 129 A N 7.460 130.295 122.820 0.025 0.000 2.394 129 A HA 0.801 5.121 4.320 0.000 0.000 0.333 129 A C -2.552 174.998 177.584 -0.056 0.000 1.397 129 A CA -1.589 50.449 52.037 0.001 0.000 0.884 129 A CB 0.608 19.608 19.000 -0.000 0.000 1.147 129 A HN 0.552 nan 8.150 nan 0.000 0.505 130 P HA 0.140 nan 4.420 nan 0.000 0.278 130 P C -1.129 176.131 177.300 -0.067 0.000 1.238 130 P CA -0.095 62.929 63.100 -0.127 0.000 0.794 130 P CB 0.712 32.367 31.700 -0.075 0.000 0.955 131 Y N 1.943 122.004 120.300 -0.399 0.000 2.714 131 Y HA 0.030 4.580 4.550 0.000 0.000 0.333 131 Y C 1.909 177.546 175.900 -0.438 0.000 1.220 131 Y CA -0.994 56.825 58.100 -0.467 0.000 1.513 131 Y CB -0.908 37.180 38.460 -0.620 0.000 1.435 131 Y HN 0.082 nan 8.280 nan 0.000 0.489 132 V N 1.581 121.334 119.914 -0.268 0.000 2.231 132 V HA -0.416 3.704 4.120 0.000 0.000 0.250 132 V C 2.409 178.389 176.094 -0.191 0.000 1.058 132 V CA 2.464 64.619 62.300 -0.242 0.000 1.022 132 V CB -0.297 31.331 31.823 -0.325 0.000 0.640 132 V HN 0.716 nan 8.190 nan 0.000 0.445 133 N N -0.198 118.353 118.700 -0.248 0.000 2.223 133 N HA -0.181 4.559 4.740 0.000 0.000 0.185 133 N C 2.081 177.539 175.510 -0.086 0.000 1.016 133 N CA 1.302 54.272 53.050 -0.133 0.000 0.863 133 N CB 0.001 38.409 38.487 -0.131 0.000 0.983 133 N HN 0.488 nan 8.380 nan 0.000 0.429 134 R N 0.336 120.771 120.500 -0.109 0.000 2.092 134 R HA -0.010 4.330 4.340 0.000 0.000 0.231 134 R C 2.348 178.672 176.300 0.040 0.000 1.119 134 R CA 0.879 56.972 56.100 -0.011 0.000 0.970 134 R CB -0.206 30.106 30.300 0.020 0.000 0.864 134 R HN 0.313 nan 8.270 nan 0.000 0.440 135 I N 0.934 121.477 120.570 -0.046 0.000 2.226 135 I HA -0.260 3.911 4.170 0.000 0.000 0.245 135 I C 1.703 177.840 176.117 0.033 0.000 1.100 135 I CA 1.223 62.536 61.300 0.022 0.000 1.374 135 I CB -0.285 37.693 38.000 -0.037 0.000 1.057 135 I HN 0.068 nan 8.210 nan 0.000 0.413 136 D N 1.030 121.433 120.400 0.004 0.000 2.117 136 D HA -0.140 4.500 4.640 0.000 0.000 0.197 136 D C 2.261 178.575 176.300 0.024 0.000 0.987 136 D CA 1.604 55.612 54.000 0.014 0.000 0.829 136 D CB -0.140 40.663 40.800 0.006 0.000 0.961 136 D HN 0.324 nan 8.370 nan 0.000 0.460 137 A N 0.419 123.253 122.820 0.024 0.000 1.972 137 A HA -0.163 4.158 4.320 0.000 0.000 0.219 137 A C 1.778 179.387 177.584 0.042 0.000 1.169 137 A CA 1.119 53.173 52.037 0.029 0.000 0.635 137 A CB -0.430 18.586 19.000 0.026 0.000 0.810 137 A HN 0.241 nan 8.150 nan 0.000 0.446 138 Q N -1.315 118.523 119.800 0.063 0.000 2.228 138 Q HA 0.324 4.664 4.340 0.000 0.000 0.211 138 Q C 0.850 176.881 176.000 0.052 0.000 0.890 138 Q CA 0.243 56.085 55.803 0.066 0.000 0.953 138 Q CB 0.044 28.846 28.738 0.106 0.000 1.053 138 Q HN 0.830 nan 8.270 nan 0.000 0.471 139 G N -0.329 108.495 108.800 0.041 0.000 2.157 139 G HA2 -0.243 3.718 3.960 0.000 0.000 0.248 139 G HA3 -0.243 3.718 3.960 0.000 0.000 0.248 139 G C 0.347 175.267 174.900 0.034 0.000 0.979 139 G CA -0.183 44.937 45.100 0.033 0.000 0.650 139 G HN 0.561 nan 8.290 nan 0.000 0.529 140 G N -0.901 107.923 108.800 0.041 0.000 2.890 140 G HA2 0.666 4.626 3.960 0.000 0.000 0.189 140 G HA3 0.666 4.626 3.960 0.000 0.000 0.189 140 G C 0.002 174.921 174.900 0.031 0.000 1.342 140 G CA 0.622 45.745 45.100 0.039 0.000 1.026 140 G HN 1.323 nan 8.290 nan 0.000 0.579 141 S N -1.130 114.587 115.700 0.028 0.000 2.745 141 S HA 0.477 4.947 4.470 0.000 0.000 0.283 141 S C 1.179 175.791 174.600 0.019 0.000 1.170 141 S CA 0.296 58.511 58.200 0.024 0.000 1.119 141 S CB 0.693 63.908 63.200 0.025 0.000 1.035 141 S HN 0.970 nan 8.310 nan 0.000 0.483 142 G N 4.499 113.305 108.800 0.010 0.000 2.442 142 G HA2 -0.116 3.844 3.960 0.000 0.000 0.219 142 G HA3 -0.116 3.844 3.960 0.000 0.000 0.219 142 G C 1.267 176.176 174.900 0.014 0.000 1.141 142 G CA 0.834 45.930 45.100 -0.007 0.000 0.763 142 G HN 0.680 nan 8.290 nan 0.000 0.554 143 I N 0.688 121.277 120.570 0.032 0.000 2.252 143 I HA -0.126 4.044 4.170 0.000 0.000 0.245 143 I C 2.639 178.779 176.117 0.037 0.000 1.102 143 I CA 1.175 62.501 61.300 0.043 0.000 1.385 143 I CB -1.118 36.909 38.000 0.045 0.000 1.064 143 I HN 0.226 nan 8.210 nan 0.000 0.414 144 Q N 0.988 120.808 119.800 0.032 0.000 2.119 144 Q HA -0.139 4.201 4.340 0.000 0.000 0.201 144 Q C 2.157 178.179 176.000 0.036 0.000 0.972 144 Q CA 2.158 57.981 55.803 0.033 0.000 0.847 144 Q CB -0.368 28.388 28.738 0.030 0.000 0.903 144 Q HN 0.433 nan 8.270 nan 0.000 0.433 145 T N -0.467 114.105 114.554 0.030 0.000 2.746 145 T HA -0.102 4.248 4.350 0.000 0.000 0.267 145 T C 1.752 176.474 174.700 0.037 0.000 1.039 145 T CA 1.396 63.512 62.100 0.027 0.000 1.142 145 T CB -0.349 68.525 68.868 0.011 0.000 0.866 145 T HN 0.097 nan 8.240 nan 0.000 0.444 146 V N 1.532 121.470 119.914 0.039 0.000 2.343 146 V HA -0.184 3.936 4.120 0.000 0.000 0.247 146 V C 2.785 178.931 176.094 0.087 0.000 1.051 146 V CA 1.982 64.318 62.300 0.060 0.000 1.036 146 V CB -1.084 30.775 31.823 0.060 0.000 0.654 146 V HN 0.532 nan 8.190 nan 0.000 0.451 147 T N -0.350 114.247 114.554 0.071 0.000 2.708 147 T HA -0.194 4.156 4.350 0.000 0.000 0.266 147 T C 1.660 176.419 174.700 0.099 0.000 1.037 147 T CA 1.756 63.906 62.100 0.083 0.000 1.146 147 T CB -0.377 68.525 68.868 0.056 0.000 0.865 147 T HN 0.467 nan 8.240 nan 0.000 0.435 148 D N 0.893 121.336 120.400 0.071 0.000 2.097 148 D HA -0.041 4.600 4.640 0.000 0.000 0.195 148 D C 2.048 178.388 176.300 0.067 0.000 0.989 148 D CA 0.563 54.600 54.000 0.062 0.000 0.827 148 D CB -0.540 40.289 40.800 0.049 0.000 0.966 148 D HN 0.173 nan 8.370 nan 0.000 0.456 149 L N 0.585 121.852 121.223 0.073 0.000 2.017 149 L HA -0.170 4.170 4.340 0.000 0.000 0.208 149 L C 2.215 179.132 176.870 0.078 0.000 1.073 149 L CA 1.856 56.737 54.840 0.069 0.000 0.745 149 L CB -0.777 41.321 42.059 0.065 0.000 0.894 149 L HN 0.187 nan 8.230 nan 0.000 0.432 150 H N -1.135 117.951 119.070 0.027 0.000 2.352 150 H HA -0.150 4.406 4.556 0.000 0.000 0.299 150 H C 1.963 177.296 175.328 0.009 0.000 1.097 150 H CA 1.795 57.857 56.048 0.022 0.000 1.311 150 H CB 0.354 30.131 29.762 0.025 0.000 1.377 150 H HN 0.444 nan 8.280 nan 0.000 0.504 151 Q N 0.676 120.471 119.800 -0.008 0.000 2.084 151 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 151 Q C 2.890 178.820 176.000 -0.116 0.000 0.978 151 Q CA 0.772 56.533 55.803 -0.070 0.000 0.844 151 Q CB -0.360 28.383 28.738 0.008 0.000 0.898 151 Q HN 0.526 nan 8.270 nan 0.000 0.426 152 L N 0.103 121.308 121.223 -0.031 0.000 2.046 152 L HA -0.188 4.152 4.340 0.000 0.000 0.208 152 L C 2.432 179.294 176.870 -0.014 0.000 1.077 152 L CA 0.933 55.800 54.840 0.044 0.000 0.747 152 L CB -0.544 41.584 42.059 0.115 0.000 0.896 152 L HN 0.194 nan 8.230 nan 0.000 0.432 153 L N -0.261 120.922 121.223 -0.066 0.000 2.056 153 L HA -0.217 4.123 4.340 0.000 0.000 0.207 153 L C 2.702 179.478 176.870 -0.158 0.000 1.078 153 L CA 1.246 56.036 54.840 -0.082 0.000 0.749 153 L CB -0.603 41.407 42.059 -0.081 0.000 0.901 153 L HN 0.288 nan 8.230 nan 0.000 0.433 154 K N 1.121 121.355 120.400 -0.275 0.000 2.074 154 K HA -0.221 4.099 4.320 0.000 0.000 0.209 154 K C 2.120 178.593 176.600 -0.212 0.000 1.048 154 K CA 2.098 58.224 56.287 -0.267 0.000 0.926 154 K CB -0.036 32.267 32.500 -0.329 0.000 0.713 154 K HN 0.389 nan 8.250 nan 0.000 0.444 155 M N -2.879 116.543 119.600 -0.297 0.000 2.492 155 M HA 0.085 4.565 4.480 0.000 0.000 0.255 155 M C 0.558 176.605 176.300 -0.422 0.000 1.139 155 M CA 1.028 56.095 55.300 -0.389 0.000 1.096 155 M CB 0.069 32.365 32.600 -0.506 0.000 1.360 155 M HN 0.095 nan 8.290 nan 0.000 0.480 156 H N 0.416 119.460 119.070 -0.043 0.000 3.046 156 H HA 0.568 5.124 4.556 0.000 0.000 0.262 156 H C 0.212 175.521 175.328 -0.031 0.000 1.044 156 H CA 0.214 56.243 56.048 -0.031 0.000 1.209 156 H CB 1.027 30.774 29.762 -0.025 0.000 1.507 156 H HN 0.482 nan 8.280 nan 0.000 0.507 157 A N 0.677 123.521 122.820 0.040 0.000 3.464 157 A HA 0.271 4.591 4.320 0.000 0.000 0.243 157 A C -2.197 175.371 177.584 -0.027 0.000 1.100 157 A CA -0.853 51.192 52.037 0.013 0.000 0.957 157 A CB 0.215 19.227 19.000 0.021 0.000 1.340 157 A HN -0.035 nan 8.150 nan 0.000 0.645 158 P HA -0.249 nan 4.420 nan 0.000 0.218 158 P C 1.326 178.600 177.300 -0.044 0.000 1.152 158 P CA 1.561 64.630 63.100 -0.052 0.000 0.857 158 P CB 0.241 31.917 31.700 -0.041 0.000 0.787 159 Q N -1.600 118.177 119.800 -0.037 0.000 2.425 159 Q HA 0.191 4.531 4.340 0.000 0.000 0.204 159 Q C 0.735 176.694 176.000 -0.068 0.000 0.933 159 Q CA -0.148 55.629 55.803 -0.044 0.000 0.939 159 Q CB 0.029 28.746 28.738 -0.035 0.000 1.044 159 Q HN 0.178 nan 8.270 nan 0.000 0.513 160 A N 1.416 124.200 122.820 -0.060 0.000 2.322 160 A HA 0.379 4.699 4.320 0.000 0.000 0.269 160 A C -0.347 177.195 177.584 -0.070 0.000 1.094 160 A CA -0.151 51.842 52.037 -0.073 0.000 0.807 160 A CB 0.529 19.510 19.000 -0.031 0.000 1.047 160 A HN 0.035 nan 8.150 nan 0.000 0.487 161 K N 0.661 121.000 120.400 -0.101 0.000 2.318 161 K HA 0.554 4.874 4.320 0.000 0.000 0.249 161 K C -1.289 175.376 176.600 0.109 0.000 0.942 161 K CA -0.740 55.539 56.287 -0.013 0.000 0.808 161 K CB 2.350 34.794 32.500 -0.092 0.000 1.189 161 K HN 0.393 nan 8.250 nan 0.000 0.428 162 V N 3.485 123.501 119.914 0.171 0.000 2.498 162 V HA 0.213 4.334 4.120 0.000 0.000 0.279 162 V C -0.241 175.981 176.094 0.213 0.000 1.048 162 V CA -0.553 61.856 62.300 0.181 0.000 0.967 162 V CB 0.951 32.889 31.823 0.191 0.000 0.988 162 V HN 0.591 nan 8.190 nan 0.000 0.473 163 L N 5.357 126.694 121.223 0.190 0.000 2.356 163 L HA 0.663 5.003 4.340 0.000 0.000 0.264 163 L C 0.616 177.536 176.870 0.084 0.000 1.029 163 L CA -0.464 54.460 54.840 0.141 0.000 0.897 163 L CB 0.696 42.762 42.059 0.012 0.000 1.256 163 L HN 0.767 nan 8.230 nan 0.000 0.444 164 A N 3.709 126.615 122.820 0.144 0.000 2.520 164 A HA 0.644 4.964 4.320 0.000 0.000 0.245 164 A C 0.175 177.856 177.584 0.162 0.000 1.072 164 A CA 0.568 52.707 52.037 0.169 0.000 0.761 164 A CB 0.346 19.544 19.000 0.329 0.000 1.004 164 A HN 0.841 nan 8.150 nan 0.000 0.499 165 A N 1.676 124.408 122.820 -0.148 0.000 2.564 165 A HA 0.842 5.162 4.320 0.000 0.000 0.288 165 A C 0.220 177.303 177.584 -0.836 0.000 1.164 165 A CA 0.117 51.958 52.037 -0.327 0.000 0.712 165 A CB 0.700 19.609 19.000 -0.152 0.000 1.303 165 A HN 2.556 nan 8.150 nan 0.000 0.418 166 S N -1.166 114.104 115.700 -0.717 0.000 3.723 166 S HA -0.081 4.389 4.470 0.000 0.000 0.621 166 S C -0.948 173.156 174.600 -0.827 0.000 0.618 166 S CA 0.573 58.390 58.200 -0.638 0.000 1.427 166 S CB -1.695 61.178 63.200 -0.545 0.000 0.882 166 S HN 1.267 nan 8.310 nan 0.000 0.913 167 F N 3.884 123.780 119.950 -0.090 0.000 2.565 167 F HA 0.635 5.162 4.527 0.000 0.000 0.313 167 F C 0.993 176.759 175.800 -0.057 0.000 1.091 167 F CA -0.927 57.036 58.000 -0.062 0.000 0.915 167 F CB 1.638 40.605 39.000 -0.054 0.000 1.208 167 F HN 0.179 nan 8.300 nan 0.000 0.453 168 K N 0.131 120.621 120.400 0.151 0.000 2.435 168 K HA 0.198 4.518 4.320 0.000 0.000 0.199 168 K C 0.030 176.670 176.600 0.068 0.000 1.153 168 K CA 0.425 56.755 56.287 0.071 0.000 0.974 168 K CB 1.313 33.834 32.500 0.034 0.000 0.997 168 K HN 0.655 nan 8.250 nan 0.000 0.547 169 T N 0.144 114.756 114.554 0.096 0.000 2.923 169 T HA 0.325 4.675 4.350 0.000 0.000 0.311 169 T C -2.513 172.202 174.700 0.026 0.000 1.183 169 T CA -1.748 60.381 62.100 0.049 0.000 1.020 169 T CB 1.850 70.743 68.868 0.042 0.000 1.165 169 T HN -0.287 nan 8.240 nan 0.000 0.482 170 P HA -0.058 nan 4.420 nan 0.000 0.217 170 P C 1.451 178.729 177.300 -0.037 0.000 1.148 170 P CA 0.658 63.727 63.100 -0.051 0.000 0.828 170 P CB 0.197 31.886 31.700 -0.018 0.000 0.783 171 R N 0.338 120.842 120.500 0.007 0.000 2.091 171 R HA -0.167 4.173 4.340 0.000 0.000 0.238 171 R C 2.194 178.511 176.300 0.029 0.000 1.136 171 R CA 1.797 57.909 56.100 0.020 0.000 0.959 171 R CB -1.151 29.168 30.300 0.032 0.000 0.856 171 R HN 0.231 nan 8.270 nan 0.000 0.437 172 Q N -0.819 119.023 119.800 0.072 0.000 2.084 172 Q HA -0.092 4.249 4.340 0.000 0.000 0.202 172 Q C 2.118 178.186 176.000 0.112 0.000 0.978 172 Q CA 1.753 57.657 55.803 0.167 0.000 0.844 172 Q CB -0.221 28.727 28.738 0.350 0.000 0.898 172 Q HN 0.476 nan 8.270 nan 0.000 0.426 173 A N 0.888 123.592 122.820 -0.192 0.000 1.877 173 A HA -0.178 4.142 4.320 0.000 0.000 0.216 173 A C 2.062 179.534 177.584 -0.188 0.000 1.186 173 A CA 1.231 52.961 52.037 -0.511 0.000 0.620 173 A CB -0.683 17.881 19.000 -0.727 0.000 0.822 173 A HN 0.364 nan 8.150 nan 0.000 0.443 174 L N 0.268 121.428 121.223 -0.106 0.000 2.012 174 L HA -0.200 4.141 4.340 0.000 0.000 0.210 174 L C 1.629 178.485 176.870 -0.023 0.000 1.073 174 L CA 2.684 57.495 54.840 -0.049 0.000 0.748 174 L CB -0.749 41.299 42.059 -0.019 0.000 0.891 174 L HN 0.353 nan 8.230 nan 0.000 0.431 175 D N -0.902 119.499 120.400 0.003 0.000 2.178 175 D HA -0.181 4.459 4.640 0.000 0.000 0.201 175 D C 2.296 178.609 176.300 0.022 0.000 0.980 175 D CA 1.630 55.641 54.000 0.019 0.000 0.842 175 D CB -0.413 40.410 40.800 0.039 0.000 0.948 175 D HN 0.477 nan 8.370 nan 0.000 0.472 176 C N 0.341 119.668 119.300 0.046 0.000 2.440 176 C HA -0.017 4.443 4.460 0.000 0.000 0.278 176 C C 2.893 177.880 174.990 -0.005 0.000 1.295 176 C CA 0.093 59.146 59.018 0.058 0.000 1.738 176 C CB -0.975 26.863 27.740 0.163 0.000 1.987 176 C HN 0.349 nan 8.230 nan 0.000 0.492 177 L N 0.139 121.348 121.223 -0.024 0.000 2.093 177 L HA -0.110 4.230 4.340 0.000 0.000 0.208 177 L C 2.429 179.266 176.870 -0.055 0.000 1.085 177 L CA 1.250 56.065 54.840 -0.042 0.000 0.755 177 L CB -0.520 41.514 42.059 -0.043 0.000 0.904 177 L HN 0.364 nan 8.230 nan 0.000 0.435 178 L N -0.388 120.811 121.223 -0.040 0.000 2.201 178 L HA -0.121 4.219 4.340 0.000 0.000 0.212 178 L C 2.615 179.450 176.870 -0.058 0.000 1.105 178 L CA 0.746 55.563 54.840 -0.038 0.000 0.775 178 L CB -0.535 41.512 42.059 -0.019 0.000 0.913 178 L HN 0.223 nan 8.230 nan 0.000 0.440 179 A N -0.540 122.236 122.820 -0.073 0.000 2.167 179 A HA 0.213 4.533 4.320 0.000 0.000 0.214 179 A C 1.780 179.180 177.584 -0.306 0.000 1.151 179 A CA 0.938 52.910 52.037 -0.107 0.000 0.735 179 A CB -0.352 18.614 19.000 -0.056 0.000 0.802 179 A HN 0.519 nan 8.150 nan 0.000 0.467 180 G N -2.278 106.333 108.800 -0.315 0.000 2.163 180 G HA2 -0.231 3.729 3.960 0.000 0.000 0.213 180 G HA3 -0.231 3.729 3.960 0.000 0.000 0.213 180 G C 0.219 174.812 174.900 -0.510 0.000 0.991 180 G CA -0.200 44.605 45.100 -0.492 0.000 0.653 180 G HN 0.591 nan 8.290 nan 0.000 0.518 181 C N 1.302 120.429 119.300 -0.287 0.000 2.538 181 C HA 0.294 4.754 4.460 0.000 0.000 0.408 181 C C 1.915 176.923 174.990 0.029 0.000 1.421 181 C CA 0.727 59.713 59.018 -0.054 0.000 1.642 181 C CB 0.393 28.153 27.740 0.033 0.000 2.553 181 C HN 0.618 nan 8.230 nan 0.000 0.604 182 E N 1.109 121.379 120.200 0.117 0.000 2.274 182 E HA -0.025 4.325 4.350 0.000 0.000 0.194 182 E C 0.940 177.637 176.600 0.162 0.000 0.996 182 E CA 0.857 57.335 56.400 0.131 0.000 0.840 182 E CB 0.054 29.841 29.700 0.145 0.000 0.772 182 E HN 0.850 nan 8.360 nan 0.000 0.491 183 S N -0.924 114.896 115.700 0.199 0.000 2.607 183 S HA 0.696 5.166 4.470 0.000 0.000 0.273 183 S C -0.807 173.912 174.600 0.198 0.000 1.148 183 S CA -1.044 57.304 58.200 0.246 0.000 0.833 183 S CB 1.781 65.249 63.200 0.446 0.000 1.130 183 S HN 0.089 nan 8.310 nan 0.000 0.470 184 I N 0.478 121.169 120.570 0.201 0.000 2.842 184 I HA 0.589 4.759 4.170 0.000 0.000 0.297 184 I C -1.671 174.556 176.117 0.184 0.000 1.380 184 I CA -0.036 61.367 61.300 0.172 0.000 1.018 184 I CB 2.314 40.358 38.000 0.073 0.000 1.311 184 I HN 0.876 nan 8.210 nan 0.000 0.439 185 T N 7.235 121.903 114.554 0.189 0.000 2.841 185 T HA 0.656 5.006 4.350 0.000 0.000 0.285 185 T C -1.151 173.645 174.700 0.160 0.000 0.991 185 T CA -0.424 61.753 62.100 0.128 0.000 0.966 185 T CB 0.658 69.522 68.868 -0.006 0.000 0.962 185 T HN 0.403 nan 8.240 nan 0.000 0.438 186 L N 7.518 128.760 121.223 0.032 0.000 2.334 186 L HA 0.602 4.942 4.340 0.000 0.000 0.276 186 L C -2.015 174.843 176.870 -0.020 0.000 1.014 186 L CA -2.465 52.375 54.840 0.001 0.000 0.815 186 L CB 2.076 44.034 42.059 -0.167 0.000 1.268 186 L HN 0.464 nan 8.230 nan 0.000 0.428 187 P HA 0.144 nan 4.420 nan 0.000 0.274 187 P C 0.728 177.996 177.300 -0.054 0.000 1.237 187 P CA -0.485 62.605 63.100 -0.015 0.000 0.793 187 P CB 1.279 32.984 31.700 0.007 0.000 0.977 188 L N 0.714 121.904 121.223 -0.055 0.000 2.042 188 L HA -0.214 4.126 4.340 0.000 0.000 0.210 188 L C 2.220 179.063 176.870 -0.046 0.000 1.076 188 L CA 2.161 56.964 54.840 -0.062 0.000 0.749 188 L CB -1.138 40.898 42.059 -0.037 0.000 0.893 188 L HN 0.433 nan 8.230 nan 0.000 0.432 189 D N 0.006 120.388 120.400 -0.030 0.000 2.117 189 D HA -0.149 4.491 4.640 0.000 0.000 0.197 189 D C 2.072 178.353 176.300 -0.031 0.000 0.987 189 D CA 1.155 55.141 54.000 -0.024 0.000 0.829 189 D CB -0.816 39.973 40.800 -0.017 0.000 0.961 189 D HN 0.166 nan 8.370 nan 0.000 0.460 190 V N 1.196 121.090 119.914 -0.033 0.000 2.358 190 V HA -0.155 3.965 4.120 0.000 0.000 0.246 190 V C 2.823 178.876 176.094 -0.068 0.000 1.047 190 V CA 1.698 63.971 62.300 -0.046 0.000 1.035 190 V CB -0.962 30.839 31.823 -0.035 0.000 0.658 190 V HN 0.399 nan 8.190 nan 0.000 0.452 191 A N -0.788 121.972 122.820 -0.100 0.000 1.902 191 A HA -0.247 4.073 4.320 0.000 0.000 0.217 191 A C 2.197 179.826 177.584 0.074 0.000 1.181 191 A CA 1.623 53.577 52.037 -0.139 0.000 0.623 191 A CB -0.452 18.307 19.000 -0.402 0.000 0.818 191 A HN 0.509 nan 8.150 nan 0.000 0.443 192 Q N -0.360 119.471 119.800 0.052 0.000 2.124 192 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 192 Q C 2.143 178.138 176.000 -0.007 0.000 0.977 192 Q CA 1.794 57.648 55.803 0.085 0.000 0.850 192 Q CB -0.438 28.321 28.738 0.035 0.000 0.901 192 Q HN 0.839 nan 8.270 nan 0.000 0.429 193 Q N -0.153 119.610 119.800 -0.062 0.000 2.167 193 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 193 Q C 1.922 177.764 176.000 -0.263 0.000 0.970 193 Q CA 0.892 56.598 55.803 -0.162 0.000 0.855 193 Q CB -0.123 28.545 28.738 -0.118 0.000 0.911 193 Q HN 0.299 nan 8.270 nan 0.000 0.438 194 M N 0.635 120.180 119.600 -0.091 0.000 2.549 194 M HA -0.056 4.424 4.480 0.000 0.000 0.260 194 M C 1.295 177.651 176.300 0.094 0.000 1.076 194 M CA 1.126 56.435 55.300 0.015 0.000 1.090 194 M CB 0.299 32.957 32.600 0.097 0.000 1.418 194 M HN 0.305 nan 8.290 nan 0.000 0.486 195 I N -4.132 116.440 120.570 0.002 0.000 4.147 195 I HA 0.330 4.500 4.170 0.000 0.000 0.329 195 I C 0.185 176.285 176.117 -0.029 0.000 1.424 195 I CA -0.532 60.809 61.300 0.068 0.000 1.127 195 I CB 0.592 38.573 38.000 -0.032 0.000 1.128 195 I HN -0.065 nan 8.210 nan 0.000 0.417 196 S N 1.054 116.559 115.700 -0.325 0.000 2.659 196 S HA 0.653 5.124 4.470 0.000 0.000 0.312 196 S C -1.434 172.860 174.600 -0.510 0.000 1.114 196 S CA -0.201 57.847 58.200 -0.253 0.000 1.063 196 S CB 0.614 63.715 63.200 -0.165 0.000 0.996 196 S HN 0.287 nan 8.310 nan 0.000 0.478 197 Y N 4.111 124.408 120.300 -0.006 0.000 2.386 197 Y HA 0.392 4.942 4.550 0.000 0.000 0.334 197 Y C -2.059 173.835 175.900 -0.010 0.000 1.002 197 Y CA -1.899 56.197 58.100 -0.007 0.000 1.068 197 Y CB 1.649 40.104 38.460 -0.008 0.000 1.203 197 Y HN 0.387 nan 8.280 nan 0.000 0.443 198 P HA -0.223 nan 4.420 nan 0.000 0.216 198 P C 1.272 178.607 177.300 0.059 0.000 1.150 198 P CA 2.417 65.554 63.100 0.062 0.000 0.837 198 P CB 0.318 32.042 31.700 0.040 0.000 0.786 199 A N -0.793 122.074 122.820 0.077 0.000 1.930 199 A HA -0.140 4.180 4.320 0.000 0.000 0.217 199 A C 2.302 179.894 177.584 0.013 0.000 1.175 199 A CA 1.667 53.721 52.037 0.028 0.000 0.627 199 A CB -1.606 17.403 19.000 0.015 0.000 0.815 199 A HN 0.030 nan 8.150 nan 0.000 0.443 200 V N 0.628 120.575 119.914 0.056 0.000 2.307 200 V HA -0.212 3.908 4.120 0.000 0.000 0.245 200 V C 2.113 178.229 176.094 0.037 0.000 1.045 200 V CA 2.192 64.516 62.300 0.040 0.000 1.024 200 V CB -0.796 31.080 31.823 0.087 0.000 0.651 200 V HN 0.486 nan 8.190 nan 0.000 0.449 201 D N 0.617 121.047 120.400 0.050 0.000 2.144 201 D HA -0.128 4.512 4.640 0.000 0.000 0.199 201 D C 2.198 178.500 176.300 0.004 0.000 0.984 201 D CA 1.627 55.645 54.000 0.030 0.000 0.834 201 D CB -0.299 40.518 40.800 0.029 0.000 0.955 201 D HN 0.451 nan 8.370 nan 0.000 0.465 202 A N 0.989 123.802 122.820 -0.012 0.000 1.930 202 A HA 0.005 4.325 4.320 0.000 0.000 0.217 202 A C 2.318 179.842 177.584 -0.100 0.000 1.175 202 A CA 1.965 53.977 52.037 -0.043 0.000 0.627 202 A CB -0.602 18.373 19.000 -0.041 0.000 0.815 202 A HN 0.230 nan 8.150 nan 0.000 0.443 203 A N -0.469 122.277 122.820 -0.124 0.000 1.902 203 A HA -0.002 4.318 4.320 0.000 0.000 0.217 203 A C 2.202 179.626 177.584 -0.266 0.000 1.181 203 A CA 1.784 53.653 52.037 -0.281 0.000 0.623 203 A CB -0.895 17.991 19.000 -0.189 0.000 0.818 203 A HN 0.393 nan 8.150 nan 0.000 0.443 204 V N -0.149 119.761 119.914 -0.007 0.000 2.407 204 V HA -0.228 3.892 4.120 0.000 0.000 0.248 204 V C 3.023 179.170 176.094 0.089 0.000 1.055 204 V CA 1.849 64.231 62.300 0.136 0.000 1.049 204 V CB -1.252 30.628 31.823 0.096 0.000 0.662 204 V HN 0.614 nan 8.190 nan 0.000 0.455 205 A N 0.214 123.043 122.820 0.015 0.000 1.877 205 A HA -0.249 4.071 4.320 0.000 0.000 0.216 205 A C 2.237 179.831 177.584 0.016 0.000 1.186 205 A CA 2.240 54.288 52.037 0.019 0.000 0.620 205 A CB -0.511 18.489 19.000 -0.000 0.000 0.822 205 A HN 0.446 nan 8.150 nan 0.000 0.443 206 K N -0.361 119.999 120.400 -0.067 0.000 2.097 206 K HA -0.063 4.257 4.320 0.000 0.000 0.206 206 K C 1.529 178.143 176.600 0.024 0.000 1.049 206 K CA 1.616 57.854 56.287 -0.081 0.000 0.933 206 K CB -0.710 31.666 32.500 -0.207 0.000 0.717 206 K HN 0.526 nan 8.250 nan 0.000 0.442 207 F N 0.910 120.887 119.950 0.046 0.000 2.102 207 F HA -0.188 4.339 4.527 0.000 0.000 0.298 207 F C 2.151 178.021 175.800 0.118 0.000 1.105 207 F CA 1.275 59.318 58.000 0.072 0.000 1.239 207 F CB -0.075 38.940 39.000 0.025 0.000 0.991 207 F HN 0.172 nan 8.300 nan 0.000 0.474 208 E N 0.016 120.379 120.200 0.273 0.000 2.077 208 E HA -0.264 4.086 4.350 0.000 0.000 0.193 208 E C 2.080 178.822 176.600 0.236 0.000 0.989 208 E CA 1.316 57.841 56.400 0.210 0.000 0.800 208 E CB -0.252 29.520 29.700 0.120 0.000 0.746 208 E HN 0.534 nan 8.360 nan 0.000 0.452 209 Q N 0.581 120.480 119.800 0.165 0.000 2.050 209 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 209 Q C 1.843 177.920 176.000 0.127 0.000 0.980 209 Q CA 1.515 57.389 55.803 0.119 0.000 0.840 209 Q CB 0.037 28.814 28.738 0.065 0.000 0.898 209 Q HN 0.229 nan 8.270 nan 0.000 0.424 210 D N -0.356 120.137 120.400 0.154 0.000 2.144 210 D HA -0.184 4.456 4.640 0.000 0.000 0.199 210 D C 1.320 177.692 176.300 0.119 0.000 0.984 210 D CA 0.656 54.726 54.000 0.117 0.000 0.834 210 D CB -0.371 40.522 40.800 0.155 0.000 0.955 210 D HN 0.392 nan 8.370 nan 0.000 0.465 211 W N 2.032 123.372 121.300 0.066 0.000 2.332 211 W HA -0.262 4.399 4.660 0.000 0.000 0.321 211 W C 2.192 178.761 176.519 0.082 0.000 1.219 211 W CA 2.166 59.580 57.345 0.115 0.000 1.277 211 W CB -0.068 29.501 29.460 0.183 0.000 1.161 211 W HN 0.056 nan 8.180 nan 0.000 0.476 212 Q N 0.059 120.029 119.800 0.285 0.000 2.224 212 Q HA -0.024 4.317 4.340 0.000 0.000 0.203 212 Q C 2.146 178.149 176.000 0.006 0.000 0.970 212 Q CA 2.206 58.103 55.803 0.157 0.000 0.865 212 Q CB -1.545 27.299 28.738 0.176 0.000 0.922 212 Q HN 0.150 nan 8.270 nan 0.000 0.445 213 G N 0.225 109.005 108.800 -0.033 0.000 2.421 213 G HA2 -0.031 3.929 3.960 0.000 0.000 0.217 213 G HA3 -0.031 3.929 3.960 0.000 0.000 0.217 213 G C 1.440 176.224 174.900 -0.194 0.000 1.143 213 G CA 0.544 45.594 45.100 -0.083 0.000 0.784 213 G HN 0.552 nan 8.290 nan 0.000 0.541 214 A N -0.417 122.171 122.820 -0.386 0.000 2.044 214 A HA 0.515 4.835 4.320 0.000 0.000 0.213 214 A C 1.671 178.804 177.584 -0.752 0.000 1.169 214 A CA 0.291 51.933 52.037 -0.659 0.000 0.724 214 A CB 0.025 18.418 19.000 -1.011 0.000 0.840 214 A HN 0.312 nan 8.150 nan 0.000 0.463 215 F N -0.983 118.803 119.950 -0.273 0.000 2.682 215 F HA 0.348 4.876 4.527 0.000 0.000 0.308 215 F C 1.695 177.411 175.800 -0.140 0.000 1.093 215 F CA 0.330 58.165 58.000 -0.274 0.000 1.244 215 F CB 0.618 39.309 39.000 -0.515 0.000 1.052 215 F HN 0.295 nan 8.300 nan 0.000 0.573 216 G N 2.398 111.216 108.800 0.029 0.000 2.258 216 G HA2 -0.318 3.642 3.960 0.000 0.000 0.274 216 G HA3 -0.318 3.642 3.960 0.000 0.000 0.274 216 G C 0.067 175.021 174.900 0.090 0.000 1.021 216 G CA 0.649 45.778 45.100 0.048 0.000 0.798 216 G HN 0.568 nan 8.290 nan 0.000 0.507 217 R N -3.182 117.406 120.500 0.146 0.000 2.716 217 R HA 0.716 5.057 4.340 0.000 0.000 0.271 217 R C 0.806 177.301 176.300 0.325 0.000 1.028 217 R CA -0.142 56.072 56.100 0.190 0.000 0.883 217 R CB 0.253 30.660 30.300 0.178 0.000 1.250 217 R HN 0.355 nan 8.270 nan 0.000 0.465 218 T N -2.386 112.333 114.554 0.275 0.000 3.039 218 T HA 0.054 4.404 4.350 0.000 0.000 0.250 218 T C 0.945 175.780 174.700 0.224 0.000 1.052 218 T CA 0.550 62.818 62.100 0.280 0.000 1.125 218 T CB -0.154 68.798 68.868 0.139 0.000 0.908 218 T HN 0.640 nan 8.240 nan 0.000 0.473 219 S N 1.098 116.920 115.700 0.202 0.000 2.593 219 S HA 0.487 4.958 4.470 0.000 0.000 0.269 219 S C 0.424 175.151 174.600 0.211 0.000 1.334 219 S CA -1.014 57.254 58.200 0.113 0.000 1.015 219 S CB 0.338 63.589 63.200 0.085 0.000 0.912 219 S HN 0.483 nan 8.310 nan 0.000 0.541 220 I N 0.000 120.576 120.570 0.010 0.000 2.984 220 I HA 0.000 4.170 4.170 0.000 0.000 0.288 220 I CA 0.000 61.316 61.300 0.027 0.000 1.566 220 I CB 0.000 37.912 38.000 -0.146 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494