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_I 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 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 E N 1.539 121.763 120.200 0.039 0.000 2.185 2 E HA 0.602 4.952 4.350 0.000 0.000 0.261 2 E C -1.796 174.669 176.600 -0.225 0.000 0.879 2 E CA -0.865 55.481 56.400 -0.089 0.000 0.756 2 E CB 2.530 32.291 29.700 0.101 0.000 1.152 2 E HN 0.567 nan 8.360 nan 0.000 0.416 3 L N 4.433 125.453 121.223 -0.339 0.000 2.265 3 L HA 0.403 4.743 4.340 0.000 0.000 0.289 3 L C -1.698 174.910 176.870 -0.436 0.000 1.033 3 L CA -0.212 54.470 54.840 -0.263 0.000 0.814 3 L CB -0.026 41.958 42.059 -0.125 0.000 1.203 3 L HN 0.419 nan 8.230 nan 0.000 0.423 4 Y N 4.296 124.562 120.300 -0.056 0.000 2.587 4 Y HA 0.626 5.176 4.550 0.000 0.000 0.337 4 Y C -0.402 175.429 175.900 -0.114 0.000 1.065 4 Y CA -0.913 57.144 58.100 -0.070 0.000 1.126 4 Y CB 1.700 40.099 38.460 -0.100 0.000 1.279 4 Y HN 0.357 nan 8.280 nan 0.000 0.489 5 L N 1.549 122.817 121.223 0.075 0.000 2.317 5 L HA 0.351 4.691 4.340 0.000 0.000 0.281 5 L C -0.964 175.909 176.870 0.005 0.000 1.024 5 L CA -0.715 54.108 54.840 -0.027 0.000 0.810 5 L CB 1.420 43.439 42.059 -0.065 0.000 1.240 5 L HN 0.592 nan 8.230 nan 0.000 0.427 6 D N 1.871 122.258 120.400 -0.022 0.000 2.485 6 D HA 0.378 5.018 4.640 0.000 0.000 0.221 6 D C -0.482 175.798 176.300 -0.032 0.000 1.112 6 D CA 0.339 54.318 54.000 -0.035 0.000 0.911 6 D CB 0.724 41.500 40.800 -0.040 0.000 1.019 6 D HN 0.506 nan 8.370 nan 0.000 0.516 7 T N -0.162 114.381 114.554 -0.019 0.000 2.733 7 T HA 0.378 4.728 4.350 0.000 0.000 0.312 7 T C -0.288 174.412 174.700 -0.001 0.000 1.590 7 T CA -0.318 61.773 62.100 -0.015 0.000 1.005 7 T CB 0.682 69.541 68.868 -0.016 0.000 1.528 7 T HN 0.016 nan 8.240 nan 0.000 0.496 8 S N 0.472 116.172 115.700 0.000 0.000 2.819 8 S HA 0.276 4.746 4.470 0.000 0.000 0.249 8 S C -0.230 174.375 174.600 0.009 0.000 1.030 8 S CA -0.328 57.877 58.200 0.008 0.000 1.052 8 S CB 0.235 63.438 63.200 0.006 0.000 1.017 8 S HN 0.641 nan 8.310 nan 0.000 0.576 9 D N 2.428 122.831 120.400 0.005 0.000 2.435 9 D HA 0.237 4.877 4.640 0.000 0.000 0.230 9 D C 1.368 177.675 176.300 0.012 0.000 1.215 9 D CA -0.054 53.949 54.000 0.006 0.000 0.947 9 D CB 0.970 41.771 40.800 0.002 0.000 1.048 9 D HN 0.054 nan 8.370 nan 0.000 0.512 10 V N 3.700 123.623 119.914 0.015 0.000 2.282 10 V HA -0.272 3.848 4.120 0.000 0.000 0.249 10 V C 2.558 178.662 176.094 0.018 0.000 1.057 10 V CA 1.253 63.565 62.300 0.020 0.000 1.032 10 V CB -0.404 31.432 31.823 0.021 0.000 0.645 10 V HN 0.454 nan 8.190 nan 0.000 0.447 11 V N 0.268 120.191 119.914 0.015 0.000 2.332 11 V HA -0.272 3.848 4.120 0.000 0.000 0.248 11 V C 2.700 178.804 176.094 0.018 0.000 1.055 11 V CA 2.084 64.393 62.300 0.016 0.000 1.038 11 V CB -1.180 30.651 31.823 0.013 0.000 0.651 11 V HN 0.574 nan 8.190 nan 0.000 0.450 12 A N -0.346 122.484 122.820 0.016 0.000 1.898 12 A HA -0.142 4.178 4.320 0.000 0.000 0.216 12 A C 2.393 179.992 177.584 0.025 0.000 1.181 12 A CA 1.935 53.984 52.037 0.020 0.000 0.620 12 A CB -0.640 18.366 19.000 0.011 0.000 0.819 12 A HN 0.333 nan 8.150 nan 0.000 0.442 13 V N 0.369 120.295 119.914 0.020 0.000 2.343 13 V HA -0.285 3.835 4.120 0.000 0.000 0.247 13 V C 2.552 178.664 176.094 0.030 0.000 1.051 13 V CA 2.417 64.730 62.300 0.022 0.000 1.036 13 V CB -0.645 31.191 31.823 0.022 0.000 0.654 13 V HN 0.708 nan 8.190 nan 0.000 0.451 14 K N 0.238 120.653 120.400 0.026 0.000 2.026 14 K HA -0.195 4.125 4.320 0.000 0.000 0.208 14 K C 2.186 178.805 176.600 0.030 0.000 1.048 14 K CA 1.693 57.994 56.287 0.023 0.000 0.929 14 K CB -0.333 32.178 32.500 0.019 0.000 0.713 14 K HN 0.419 nan 8.250 nan 0.000 0.439 15 A N 1.228 124.069 122.820 0.035 0.000 1.873 15 A HA -0.088 4.232 4.320 0.000 0.000 0.215 15 A C 2.092 179.716 177.584 0.067 0.000 1.186 15 A CA 1.254 53.316 52.037 0.040 0.000 0.616 15 A CB -0.548 18.474 19.000 0.037 0.000 0.823 15 A HN 0.334 nan 8.150 nan 0.000 0.442 16 L N 0.704 121.986 121.223 0.098 0.000 2.291 16 L HA -0.102 4.239 4.340 0.000 0.000 0.214 16 L C 2.756 179.751 176.870 0.208 0.000 1.120 16 L CA 1.134 56.093 54.840 0.198 0.000 0.799 16 L CB -0.421 41.760 42.059 0.203 0.000 0.925 16 L HN 0.591 nan 8.230 nan 0.000 0.446 17 S N 0.067 115.833 115.700 0.109 0.000 2.442 17 S HA -0.232 4.238 4.470 0.000 0.000 0.236 17 S C 2.044 176.683 174.600 0.065 0.000 1.007 17 S CA 0.878 59.128 58.200 0.083 0.000 0.965 17 S CB -0.366 62.856 63.200 0.038 0.000 0.773 17 S HN 0.482 nan 8.310 nan 0.000 0.504 18 R N 0.624 121.154 120.500 0.050 0.000 2.200 18 R HA 0.236 4.576 4.340 0.000 0.000 0.208 18 R C 1.844 178.140 176.300 -0.007 0.000 1.033 18 R CA 0.874 56.984 56.100 0.016 0.000 1.000 18 R CB -0.157 30.147 30.300 0.007 0.000 0.906 18 R HN 0.514 nan 8.270 nan 0.000 0.462 19 I N -0.295 120.273 120.570 -0.003 0.000 2.499 19 I HA 0.056 4.226 4.170 0.000 0.000 0.243 19 I C 0.221 176.214 176.117 -0.206 0.000 1.085 19 I CA 0.147 61.363 61.300 -0.139 0.000 1.422 19 I CB -0.004 37.861 38.000 -0.225 0.000 1.165 19 I HN -0.093 nan 8.210 nan 0.000 0.440 20 F N 2.394 122.331 119.950 -0.022 0.000 2.371 20 F HA 0.274 4.801 4.527 0.000 0.000 0.329 20 F C -1.877 173.901 175.800 -0.037 0.000 1.107 20 F CA -2.372 55.611 58.000 -0.029 0.000 1.137 20 F CB -0.157 38.824 39.000 -0.032 0.000 1.214 20 F HN -0.107 nan 8.300 nan 0.000 0.536 21 P HA 0.213 nan 4.420 nan 0.000 0.232 21 P C -0.879 176.438 177.300 0.027 0.000 1.814 21 P CA 0.125 63.258 63.100 0.055 0.000 1.085 21 P CB 0.023 31.739 31.700 0.026 0.000 1.901 22 L N 1.748 122.984 121.223 0.021 0.000 2.397 22 L HA 0.359 4.699 4.340 0.000 0.000 0.271 22 L C 1.641 178.442 176.870 -0.116 0.000 1.148 22 L CA -0.442 54.364 54.840 -0.058 0.000 0.825 22 L CB 0.808 42.855 42.059 -0.020 0.000 1.117 22 L HN 0.180 nan 8.230 nan 0.000 0.456 23 A N 1.963 124.613 122.820 -0.283 0.000 2.220 23 A HA 0.574 4.894 4.320 0.000 0.000 0.211 23 A C 0.841 178.371 177.584 -0.090 0.000 1.176 23 A CA 0.698 52.558 52.037 -0.296 0.000 0.834 23 A CB 0.131 18.762 19.000 -0.615 0.000 0.868 23 A HN 0.947 nan 8.150 nan 0.000 0.488 24 G N -2.170 106.628 108.800 -0.004 0.000 2.368 24 G HA2 0.396 4.356 3.960 0.000 0.000 0.269 24 G HA3 0.396 4.356 3.960 0.000 0.000 0.269 24 G C -1.667 173.487 174.900 0.422 0.000 1.291 24 G CA 0.081 45.376 45.100 0.324 0.000 0.903 24 G HN 0.629 nan 8.290 nan 0.000 0.483 25 V N 0.678 120.827 119.914 0.391 0.000 2.841 25 V HA 0.785 4.905 4.120 0.000 0.000 0.310 25 V C 0.208 176.408 176.094 0.177 0.000 1.090 25 V CA 0.026 62.466 62.300 0.233 0.000 0.930 25 V CB 1.874 33.773 31.823 0.128 0.000 1.014 25 V HN 1.474 nan 8.190 nan 0.000 0.425 26 T N 0.009 114.579 114.554 0.028 0.000 2.918 26 T HA 0.883 5.233 4.350 0.000 0.000 0.286 26 T C -0.266 174.421 174.700 -0.022 0.000 1.026 26 T CA -0.415 61.641 62.100 -0.074 0.000 1.031 26 T CB 1.933 70.581 68.868 -0.367 0.000 1.046 26 T HN 0.970 nan 8.240 nan 0.000 0.479 27 T N -0.481 114.074 114.554 0.003 0.000 2.883 27 T HA 0.779 5.129 4.350 0.000 0.000 0.296 27 T C -1.113 173.585 174.700 -0.003 0.000 1.117 27 T CA -0.986 61.114 62.100 0.000 0.000 1.006 27 T CB 1.743 70.625 68.868 0.023 0.000 1.191 27 T HN 1.039 nan 8.240 nan 0.000 0.508 28 N N -0.836 117.859 118.700 -0.009 0.000 2.732 28 N HA 0.568 5.308 4.740 0.000 0.000 0.259 28 N C -2.736 172.777 175.510 0.005 0.000 1.402 28 N CA -2.010 51.042 53.050 0.003 0.000 0.829 28 N CB 0.816 39.294 38.487 -0.015 0.000 1.495 28 N HN 0.250 nan 8.380 nan 0.000 0.511 29 P HA -0.147 nan 4.420 nan 0.000 0.216 29 P C 0.779 178.081 177.300 0.003 0.000 1.154 29 P CA 1.784 64.892 63.100 0.013 0.000 0.865 29 P CB 0.142 31.856 31.700 0.023 0.000 0.789 30 S N -1.163 114.533 115.700 -0.006 0.000 2.383 30 S HA -0.072 4.398 4.470 0.000 0.000 0.227 30 S C 1.892 176.480 174.600 -0.020 0.000 1.026 30 S CA 0.909 59.100 58.200 -0.015 0.000 0.981 30 S CB -0.954 62.230 63.200 -0.028 0.000 0.818 30 S HN 0.111 nan 8.310 nan 0.000 0.472 31 I N 1.448 122.002 120.570 -0.026 0.000 2.179 31 I HA -0.165 4.006 4.170 0.000 0.000 0.242 31 I C 1.980 178.091 176.117 -0.011 0.000 1.088 31 I CA 0.897 62.182 61.300 -0.024 0.000 1.357 31 I CB -0.325 37.657 38.000 -0.030 0.000 1.051 31 I HN 0.251 nan 8.210 nan 0.000 0.409 32 I N 1.135 121.702 120.570 -0.004 0.000 2.142 32 I HA -0.280 3.890 4.170 0.000 0.000 0.240 32 I C 2.906 179.024 176.117 0.001 0.000 1.078 32 I CA 1.800 63.101 61.300 0.002 0.000 1.343 32 I CB -1.601 36.403 38.000 0.007 0.000 1.046 32 I HN 0.184 nan 8.210 nan 0.000 0.405 33 A N 0.983 123.803 122.820 -0.000 0.000 1.908 33 A HA -0.184 4.137 4.320 0.000 0.000 0.218 33 A C 2.535 180.117 177.584 -0.002 0.000 1.181 33 A CA 2.255 54.292 52.037 -0.001 0.000 0.627 33 A CB -0.858 18.142 19.000 -0.001 0.000 0.818 33 A HN 0.447 nan 8.150 nan 0.000 0.445 34 A N -0.848 121.969 122.820 -0.006 0.000 2.019 34 A HA 0.154 4.474 4.320 0.000 0.000 0.219 34 A C 2.226 179.808 177.584 -0.004 0.000 1.164 34 A CA 1.746 53.779 52.037 -0.007 0.000 0.644 34 A CB -1.020 17.973 19.000 -0.012 0.000 0.805 34 A HN 0.773 nan 8.150 nan 0.000 0.449 35 G N -1.691 107.107 108.800 -0.002 0.000 2.712 35 G HA2 0.141 4.101 3.960 0.000 0.000 0.212 35 G HA3 0.141 4.101 3.960 0.000 0.000 0.212 35 G C 0.938 175.839 174.900 0.002 0.000 1.142 35 G CA 0.764 45.865 45.100 0.001 0.000 0.789 35 G HN 0.544 nan 8.290 nan 0.000 0.535 36 K N -1.443 118.958 120.400 0.002 0.000 3.564 36 K HA -0.212 4.108 4.320 0.000 0.000 0.278 36 K C 0.413 177.015 176.600 0.004 0.000 1.048 36 K CA 1.564 57.852 56.287 0.002 0.000 1.109 36 K CB -0.914 31.587 32.500 0.002 0.000 1.405 36 K HN 0.373 nan 8.250 nan 0.000 0.452 37 K N 2.529 122.932 120.400 0.005 0.000 2.322 37 K HA 0.171 4.491 4.320 0.000 0.000 0.283 37 K C -2.287 174.317 176.600 0.007 0.000 1.042 37 K CA -1.555 54.736 56.287 0.007 0.000 0.958 37 K CB 0.543 33.048 32.500 0.009 0.000 0.984 37 K HN 0.013 nan 8.250 nan 0.000 0.473 38 P HA 0.001 nan 4.420 nan 0.000 0.272 38 P C 0.649 177.953 177.300 0.007 0.000 1.230 38 P CA -0.185 62.918 63.100 0.006 0.000 0.788 38 P CB 0.743 32.446 31.700 0.005 0.000 0.949 39 L N 1.130 122.357 121.223 0.007 0.000 2.021 39 L HA -0.253 4.087 4.340 0.000 0.000 0.215 39 L C 2.111 178.985 176.870 0.006 0.000 1.074 39 L CA 2.363 57.208 54.840 0.008 0.000 0.760 39 L CB -1.165 40.898 42.059 0.007 0.000 0.889 39 L HN 0.460 nan 8.230 nan 0.000 0.433 40 D N -0.840 119.562 120.400 0.003 0.000 2.351 40 D HA -0.121 4.519 4.640 0.000 0.000 0.216 40 D C 1.683 177.984 176.300 0.002 0.000 0.968 40 D CA 0.932 54.931 54.000 -0.000 0.000 0.899 40 D CB -0.258 40.541 40.800 -0.002 0.000 0.907 40 D HN 0.243 nan 8.370 nan 0.000 0.514 41 V N -0.111 119.807 119.914 0.006 0.000 2.743 41 V HA -0.076 4.044 4.120 0.000 0.000 0.237 41 V C 2.662 178.765 176.094 0.015 0.000 1.113 41 V CA 0.752 63.058 62.300 0.009 0.000 1.141 41 V CB 0.157 31.985 31.823 0.009 0.000 0.873 41 V HN 0.114 nan 8.190 nan 0.000 0.486 42 V N 0.455 120.379 119.914 0.017 0.000 2.343 42 V HA -0.229 3.891 4.120 0.000 0.000 0.247 42 V C 2.377 178.490 176.094 0.033 0.000 1.051 42 V CA 1.783 64.096 62.300 0.023 0.000 1.036 42 V CB -0.919 30.916 31.823 0.020 0.000 0.654 42 V HN 0.400 nan 8.190 nan 0.000 0.451 43 L N -0.072 121.169 121.223 0.029 0.000 2.012 43 L HA -0.134 4.206 4.340 0.000 0.000 0.210 43 L C 0.242 177.145 176.870 0.056 0.000 1.073 43 L CA 2.001 56.864 54.840 0.039 0.000 0.748 43 L CB -1.963 40.108 42.059 0.020 0.000 0.891 43 L HN 0.365 nan 8.230 nan 0.000 0.431 44 P HA -0.161 nan 4.420 nan 0.000 0.216 44 P C 1.536 178.887 177.300 0.085 0.000 1.153 44 P CA 1.196 64.322 63.100 0.042 0.000 0.848 44 P CB 0.014 31.721 31.700 0.011 0.000 0.787 45 Q N -0.669 119.167 119.800 0.060 0.000 2.084 45 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 45 Q C 2.188 178.228 176.000 0.068 0.000 0.978 45 Q CA 1.201 57.039 55.803 0.057 0.000 0.844 45 Q CB -0.779 27.981 28.738 0.038 0.000 0.898 45 Q HN 0.294 nan 8.270 nan 0.000 0.426 46 L N 0.015 121.282 121.223 0.073 0.000 2.083 46 L HA -0.206 4.134 4.340 0.000 0.000 0.209 46 L C 2.673 179.596 176.870 0.088 0.000 1.083 46 L CA 1.092 55.975 54.840 0.072 0.000 0.752 46 L CB -0.674 41.429 42.059 0.072 0.000 0.899 46 L HN 0.417 nan 8.230 nan 0.000 0.433 47 H N 0.311 119.397 119.070 0.027 0.000 2.421 47 H HA -0.206 4.350 4.556 0.000 0.000 0.298 47 H C 2.085 177.428 175.328 0.025 0.000 1.087 47 H CA 1.938 58.002 56.048 0.027 0.000 1.330 47 H CB 0.389 30.161 29.762 0.018 0.000 1.388 47 H HN 0.481 nan 8.280 nan 0.000 0.526 48 E N 0.052 120.313 120.200 0.102 0.000 2.076 48 E HA -0.048 4.302 4.350 0.000 0.000 0.190 48 E C 2.366 178.969 176.600 0.004 0.000 0.979 48 E CA 0.690 57.121 56.400 0.052 0.000 0.807 48 E CB -0.067 29.677 29.700 0.074 0.000 0.761 48 E HN 0.441 nan 8.360 nan 0.000 0.454 49 A N 1.885 124.714 122.820 0.016 0.000 1.972 49 A HA -0.165 4.156 4.320 0.000 0.000 0.219 49 A C 2.219 179.802 177.584 -0.002 0.000 1.169 49 A CA 1.738 53.782 52.037 0.011 0.000 0.635 49 A CB -0.726 18.287 19.000 0.022 0.000 0.810 49 A HN 0.548 nan 8.150 nan 0.000 0.446 50 M N -2.812 116.774 119.600 -0.023 0.000 2.563 50 M HA 0.409 4.889 4.480 0.000 0.000 0.231 50 M C 1.014 177.281 176.300 -0.054 0.000 1.136 50 M CA 0.932 56.215 55.300 -0.028 0.000 1.026 50 M CB 0.016 32.602 32.600 -0.023 0.000 1.597 50 M HN 0.640 nan 8.290 nan 0.000 0.495 51 G N 0.067 108.828 108.800 -0.065 0.000 2.143 51 G HA2 -0.065 3.895 3.960 0.000 0.000 0.175 51 G HA3 -0.065 3.895 3.960 0.000 0.000 0.175 51 G C 0.756 175.594 174.900 -0.103 0.000 1.004 51 G CA -0.240 44.822 45.100 -0.063 0.000 0.671 51 G HN 1.155 nan 8.290 nan 0.000 0.512 52 G N -1.357 107.328 108.800 -0.192 0.000 2.196 52 G HA2 -0.233 3.727 3.960 0.000 0.000 0.268 52 G HA3 -0.233 3.727 3.960 0.000 0.000 0.268 52 G C 0.186 174.879 174.900 -0.345 0.000 0.975 52 G CA 1.648 46.593 45.100 -0.259 0.000 0.648 52 G HN 1.294 nan 8.290 nan 0.000 0.538 53 Q N -1.380 118.245 119.800 -0.292 0.000 2.421 53 Q HA 0.627 4.967 4.340 0.000 0.000 0.280 53 Q C 0.275 176.203 176.000 -0.121 0.000 1.085 53 Q CA -0.296 55.418 55.803 -0.149 0.000 0.807 53 Q CB 2.484 31.193 28.738 -0.049 0.000 1.405 53 Q HN 1.480 nan 8.270 nan 0.000 0.419 54 G N 0.987 109.775 108.800 -0.020 0.000 2.318 54 G HA2 -0.054 3.906 3.960 0.000 0.000 0.367 54 G HA3 -0.054 3.906 3.960 0.000 0.000 0.367 54 G C -1.791 173.172 174.900 0.105 0.000 1.260 54 G CA -0.805 44.320 45.100 0.041 0.000 1.055 54 G HN 0.583 nan 8.290 nan 0.000 0.484 55 R N -0.723 119.890 120.500 0.189 0.000 2.686 55 R HA 0.807 5.147 4.340 0.000 0.000 0.286 55 R C -0.960 175.426 176.300 0.144 0.000 0.969 55 R CA -0.869 55.318 56.100 0.146 0.000 0.898 55 R CB 1.296 31.703 30.300 0.177 0.000 1.183 55 R HN 0.589 nan 8.270 nan 0.000 0.456 56 L N 3.667 124.861 121.223 -0.049 0.000 2.333 56 L HA 0.620 4.960 4.340 0.000 0.000 0.269 56 L C -1.219 175.504 176.870 -0.245 0.000 1.010 56 L CA -0.897 53.946 54.840 0.004 0.000 0.818 56 L CB 1.763 43.852 42.059 0.051 0.000 1.306 56 L HN 0.572 nan 8.230 nan 0.000 0.430 57 F N 1.117 121.000 119.950 -0.112 0.000 2.547 57 F HA 0.767 5.294 4.527 0.000 0.000 0.316 57 F C 0.090 175.843 175.800 -0.079 0.000 1.121 57 F CA -0.600 57.319 58.000 -0.136 0.000 0.911 57 F CB 2.108 40.962 39.000 -0.243 0.000 1.179 57 F HN 0.388 nan 8.300 nan 0.000 0.443 58 A N 2.676 125.555 122.820 0.100 0.000 2.515 58 A HA 0.714 5.035 4.320 0.000 0.000 0.298 58 A C -1.432 176.186 177.584 0.057 0.000 1.059 58 A CA -0.750 51.323 52.037 0.061 0.000 0.698 58 A CB 1.952 20.970 19.000 0.030 0.000 1.289 58 A HN 0.721 nan 8.150 nan 0.000 0.404 59 Q N 0.789 120.618 119.800 0.048 0.000 2.245 59 Q HA 0.582 4.922 4.340 0.000 0.000 0.256 59 Q C -0.097 175.923 176.000 0.034 0.000 0.942 59 Q CA -0.765 55.067 55.803 0.047 0.000 0.896 59 Q CB 1.598 30.368 28.738 0.053 0.000 1.272 59 Q HN 1.017 nan 8.270 nan 0.000 0.442 60 V N 1.609 121.542 119.914 0.032 0.000 3.051 60 V HA 0.170 4.290 4.120 0.000 0.000 0.306 60 V C 0.391 176.499 176.094 0.024 0.000 1.083 60 V CA -0.339 61.975 62.300 0.024 0.000 1.104 60 V CB 0.960 32.796 31.823 0.021 0.000 1.027 60 V HN 0.963 nan 8.190 nan 0.000 0.483 61 M N 1.295 120.906 119.600 0.018 0.000 2.393 61 M HA 0.429 4.909 4.480 0.000 0.000 0.270 61 M C 1.030 177.339 176.300 0.014 0.000 1.127 61 M CA 0.353 55.663 55.300 0.017 0.000 1.104 61 M CB -0.306 32.303 32.600 0.014 0.000 1.523 61 M HN 0.938 nan 8.290 nan 0.000 0.546 62 A N 0.654 123.481 122.820 0.011 0.000 2.448 62 A HA 0.267 4.587 4.320 0.000 0.000 0.239 62 A C 1.176 178.765 177.584 0.008 0.000 1.080 62 A CA 0.595 52.637 52.037 0.008 0.000 0.779 62 A CB 0.066 19.070 19.000 0.007 0.000 1.026 62 A HN 0.396 nan 8.150 nan 0.000 0.499 63 T N 0.194 114.751 114.554 0.005 0.000 3.014 63 T HA 0.135 4.485 4.350 0.000 0.000 0.250 63 T C 0.837 175.538 174.700 0.002 0.000 1.060 63 T CA 1.055 63.157 62.100 0.004 0.000 1.040 63 T CB -0.224 68.645 68.868 0.002 0.000 0.971 63 T HN 1.005 nan 8.240 nan 0.000 0.497 64 T N -0.852 113.703 114.554 0.002 0.000 2.925 64 T HA 0.765 5.115 4.350 0.000 0.000 0.285 64 T C 1.597 176.298 174.700 0.003 0.000 1.021 64 T CA -0.284 61.817 62.100 0.001 0.000 1.042 64 T CB 1.790 70.659 68.868 0.001 0.000 1.037 64 T HN -0.057 nan 8.240 nan 0.000 0.481 65 A N 0.839 123.661 122.820 0.002 0.000 1.883 65 A HA -0.123 4.197 4.320 0.000 0.000 0.217 65 A C 2.221 179.807 177.584 0.004 0.000 1.186 65 A CA 2.050 54.089 52.037 0.003 0.000 0.624 65 A CB -1.157 17.845 19.000 0.002 0.000 0.822 65 A HN 1.044 nan 8.150 nan 0.000 0.444 66 E N -0.667 119.535 120.200 0.002 0.000 2.077 66 E HA -0.139 4.211 4.350 0.000 0.000 0.193 66 E C 2.078 178.680 176.600 0.003 0.000 0.989 66 E CA 1.132 57.533 56.400 0.002 0.000 0.800 66 E CB -0.446 29.255 29.700 0.001 0.000 0.746 66 E HN 0.520 nan 8.360 nan 0.000 0.452 67 G N 0.708 109.510 108.800 0.003 0.000 2.422 67 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 67 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 67 G C 1.557 176.460 174.900 0.005 0.000 1.146 67 G CA 0.851 45.953 45.100 0.004 0.000 0.769 67 G HN 0.198 nan 8.290 nan 0.000 0.547 68 M N 0.054 119.658 119.600 0.006 0.000 2.175 68 M HA -0.031 4.449 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 0.789 56.094 55.300 0.009 0.000 1.119 68 M CB -0.236 32.370 32.600 0.011 0.000 1.377 68 M HN 0.095 nan 8.290 nan 0.000 0.415 69 V N 0.955 120.873 119.914 0.006 0.000 2.343 69 V HA -0.253 3.867 4.120 0.000 0.000 0.247 69 V C 2.003 178.099 176.094 0.003 0.000 1.051 69 V CA 1.637 63.941 62.300 0.005 0.000 1.036 69 V CB -0.850 30.975 31.823 0.004 0.000 0.654 69 V HN 0.479 nan 8.190 nan 0.000 0.451 70 N N 0.259 118.960 118.700 0.003 0.000 2.188 70 N HA -0.152 4.588 4.740 0.000 0.000 0.184 70 N C 1.541 177.052 175.510 0.002 0.000 1.018 70 N CA 1.528 54.578 53.050 0.002 0.000 0.858 70 N CB -0.383 38.105 38.487 0.001 0.000 0.989 70 N HN 0.463 nan 8.380 nan 0.000 0.426 71 D N 0.895 121.297 120.400 0.004 0.000 2.117 71 D HA -0.032 4.608 4.640 0.000 0.000 0.197 71 D C 1.859 178.161 176.300 0.003 0.000 0.987 71 D CA 1.033 55.036 54.000 0.005 0.000 0.829 71 D CB -0.301 40.504 40.800 0.008 0.000 0.961 71 D HN 0.212 nan 8.370 nan 0.000 0.460 72 A N 0.587 123.410 122.820 0.004 0.000 1.883 72 A HA -0.147 4.173 4.320 0.000 0.000 0.217 72 A C 2.356 179.938 177.584 -0.004 0.000 1.186 72 A CA 1.024 53.062 52.037 0.002 0.000 0.624 72 A CB -0.827 18.175 19.000 0.004 0.000 0.822 72 A HN 0.230 nan 8.150 nan 0.000 0.444 73 L N -0.784 120.438 121.223 -0.003 0.000 2.046 73 L HA -0.231 4.109 4.340 0.000 0.000 0.208 73 L C 2.594 179.459 176.870 -0.008 0.000 1.077 73 L CA 1.851 56.688 54.840 -0.006 0.000 0.747 73 L CB -0.508 41.549 42.059 -0.004 0.000 0.896 73 L HN 0.384 nan 8.230 nan 0.000 0.432 74 K N 0.163 120.559 120.400 -0.006 0.000 2.057 74 K HA -0.136 4.184 4.320 0.000 0.000 0.207 74 K C 2.118 178.713 176.600 -0.009 0.000 1.049 74 K CA 1.118 57.401 56.287 -0.006 0.000 0.931 74 K CB -0.221 32.278 32.500 -0.003 0.000 0.714 74 K HN 0.228 nan 8.250 nan 0.000 0.440 75 L N 0.796 122.014 121.223 -0.008 0.000 2.046 75 L HA -0.166 4.174 4.340 0.000 0.000 0.208 75 L C 2.480 179.337 176.870 -0.022 0.000 1.077 75 L CA 1.048 55.880 54.840 -0.012 0.000 0.747 75 L CB -0.360 41.694 42.059 -0.009 0.000 0.896 75 L HN 0.134 nan 8.230 nan 0.000 0.432 76 R N 0.046 120.532 120.500 -0.022 0.000 2.152 76 R HA -0.099 4.241 4.340 0.000 0.000 0.232 76 R C 2.458 178.741 176.300 -0.029 0.000 1.117 76 R CA 1.508 57.591 56.100 -0.029 0.000 0.981 76 R CB -0.739 29.547 30.300 -0.023 0.000 0.870 76 R HN 0.520 nan 8.270 nan 0.000 0.451 77 S N -0.061 115.625 115.700 -0.023 0.000 2.461 77 S HA 0.022 4.492 4.470 0.000 0.000 0.228 77 S C 2.008 176.591 174.600 -0.029 0.000 1.005 77 S CA 0.426 58.612 58.200 -0.023 0.000 0.942 77 S CB -0.177 63.014 63.200 -0.017 0.000 0.776 77 S HN 0.204 nan 8.310 nan 0.000 0.514 78 I N 0.607 121.159 120.570 -0.029 0.000 2.429 78 I HA 0.198 4.368 4.170 0.000 0.000 0.247 78 I C 0.114 176.199 176.117 -0.053 0.000 1.099 78 I CA 0.610 61.890 61.300 -0.033 0.000 1.422 78 I CB 0.139 38.125 38.000 -0.022 0.000 1.112 78 I HN 0.260 nan 8.210 nan 0.000 0.430 79 I N 1.298 121.834 120.570 -0.057 0.000 2.448 79 I HA 0.248 4.418 4.170 0.000 0.000 0.281 79 I C 1.108 177.182 176.117 -0.072 0.000 1.027 79 I CA -0.385 60.864 61.300 -0.084 0.000 1.111 79 I CB 1.016 38.975 38.000 -0.068 0.000 1.236 79 I HN 0.002 nan 8.210 nan 0.000 0.452 80 A N 5.380 128.155 122.820 -0.076 0.000 1.927 80 A HA -0.206 4.114 4.320 0.000 0.000 0.220 80 A C 1.287 178.843 177.584 -0.047 0.000 1.185 80 A CA 2.342 54.347 52.037 -0.054 0.000 0.639 80 A CB -0.384 18.585 19.000 -0.051 0.000 0.820 80 A HN 0.773 nan 8.150 nan 0.000 0.451 81 D N -1.512 118.858 120.400 -0.050 0.000 2.463 81 D HA 0.216 4.856 4.640 0.000 0.000 0.224 81 D C 0.326 176.580 176.300 -0.077 0.000 1.174 81 D CA -0.511 53.463 54.000 -0.043 0.000 0.829 81 D CB -0.744 40.047 40.800 -0.016 0.000 0.993 81 D HN 0.483 nan 8.370 nan 0.000 0.497 82 I N 0.690 121.205 120.570 -0.090 0.000 2.754 82 I HA 0.020 4.190 4.170 0.000 0.000 0.285 82 I C -0.375 175.627 176.117 -0.192 0.000 1.166 82 I CA -0.313 60.900 61.300 -0.144 0.000 1.417 82 I CB 1.004 38.947 38.000 -0.095 0.000 1.382 82 I HN -0.237 nan 8.210 nan 0.000 0.588 83 V N 7.783 127.477 119.914 -0.366 0.000 2.407 83 V HA 0.196 4.316 4.120 0.000 0.000 0.278 83 V C -0.066 175.939 176.094 -0.149 0.000 1.037 83 V CA -0.615 61.484 62.300 -0.335 0.000 0.900 83 V CB 1.339 32.709 31.823 -0.755 0.000 0.983 83 V HN 0.425 nan 8.190 nan 0.000 0.459 84 V N 6.042 125.937 119.914 -0.033 0.000 2.432 84 V HA 0.267 4.387 4.120 0.000 0.000 0.271 84 V C 0.371 176.508 176.094 0.072 0.000 1.046 84 V CA -0.748 61.564 62.300 0.020 0.000 0.945 84 V CB 0.867 32.698 31.823 0.014 0.000 0.992 84 V HN 0.801 nan 8.190 nan 0.000 0.471 85 K N 4.001 124.454 120.400 0.088 0.000 2.258 85 K HA 0.600 4.920 4.320 0.000 0.000 0.284 85 K C -0.940 175.699 176.600 0.064 0.000 1.051 85 K CA -0.396 55.949 56.287 0.096 0.000 0.923 85 K CB 1.579 34.138 32.500 0.097 0.000 1.046 85 K HN 0.456 nan 8.250 nan 0.000 0.474 86 V N 5.373 125.321 119.914 0.057 0.000 2.483 86 V HA 0.258 4.378 4.120 0.000 0.000 0.297 86 V C -2.175 173.936 176.094 0.027 0.000 1.027 86 V CA -2.265 60.058 62.300 0.039 0.000 0.855 86 V CB 1.553 33.396 31.823 0.034 0.000 0.995 86 V HN 0.741 nan 8.190 nan 0.000 0.424 87 P HA 0.051 nan 4.420 nan 0.000 0.267 87 P C -0.162 177.136 177.300 -0.004 0.000 1.205 87 P CA 0.172 63.275 63.100 0.006 0.000 0.765 87 P CB 1.037 32.747 31.700 0.017 0.000 0.828 88 V N 4.523 124.425 119.914 -0.020 0.000 2.229 88 V HA 0.090 4.210 4.120 0.000 0.000 0.245 88 V C 1.288 177.373 176.094 -0.015 0.000 1.243 88 V CA 0.434 62.725 62.300 -0.014 0.000 1.176 88 V CB -1.200 30.612 31.823 -0.019 0.000 1.323 88 V HN 0.734 nan 8.190 nan 0.000 0.499 89 T N 0.528 115.076 114.554 -0.010 0.000 2.807 89 T HA 0.733 5.083 4.350 0.000 0.000 0.277 89 T C 1.328 176.023 174.700 -0.009 0.000 1.006 89 T CA -0.031 62.061 62.100 -0.013 0.000 1.006 89 T CB 1.972 70.832 68.868 -0.012 0.000 1.274 89 T HN 0.288 nan 8.240 nan 0.000 0.569 90 A N 0.457 123.270 122.820 -0.011 0.000 1.865 90 A HA -0.080 4.240 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 1.451 53.483 52.037 -0.008 0.000 0.623 90 A CB -1.037 17.958 19.000 -0.010 0.000 0.826 90 A HN 0.844 nan 8.150 nan 0.000 0.444 91 E N -0.458 119.739 120.200 -0.004 0.000 2.150 91 E HA -0.102 4.248 4.350 0.000 0.000 0.193 91 E C 2.155 178.756 176.600 0.001 0.000 0.985 91 E CA 1.024 57.423 56.400 -0.001 0.000 0.814 91 E CB -0.734 28.965 29.700 -0.001 0.000 0.752 91 E HN 0.591 nan 8.360 nan 0.000 0.466 92 G N 1.101 109.901 108.800 0.002 0.000 2.418 92 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 92 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 92 G C 1.572 176.476 174.900 0.007 0.000 1.158 92 G CA 0.345 45.449 45.100 0.006 0.000 0.771 92 G HN 0.164 nan 8.290 nan 0.000 0.545 93 L N 1.342 122.567 121.223 0.003 0.000 2.046 93 L HA 0.092 4.432 4.340 0.000 0.000 0.208 93 L C 3.219 180.091 176.870 0.004 0.000 1.077 93 L CA 1.709 56.551 54.840 0.003 0.000 0.747 93 L CB -0.947 41.112 42.059 -0.001 0.000 0.896 93 L HN 0.286 nan 8.230 nan 0.000 0.432 94 A N -1.035 121.787 122.820 0.002 0.000 1.902 94 A HA -0.134 4.186 4.320 0.000 0.000 0.217 94 A C 2.456 180.043 177.584 0.005 0.000 1.181 94 A CA 1.766 53.804 52.037 0.002 0.000 0.623 94 A CB -0.895 18.105 19.000 0.001 0.000 0.818 94 A HN 0.431 nan 8.150 nan 0.000 0.443 95 A N -0.072 122.751 122.820 0.006 0.000 1.902 95 A HA -0.070 4.250 4.320 0.000 0.000 0.217 95 A C 2.110 179.701 177.584 0.012 0.000 1.181 95 A CA 1.477 53.520 52.037 0.009 0.000 0.623 95 A CB -0.603 18.404 19.000 0.010 0.000 0.818 95 A HN 0.494 nan 8.150 nan 0.000 0.443 96 I N -0.352 120.227 120.570 0.014 0.000 2.226 96 I HA -0.287 3.883 4.170 0.000 0.000 0.245 96 I C 2.425 178.551 176.117 0.015 0.000 1.100 96 I CA 1.484 62.796 61.300 0.019 0.000 1.374 96 I CB -0.255 37.758 38.000 0.022 0.000 1.057 96 I HN 0.303 nan 8.210 nan 0.000 0.413 97 K N 0.342 120.748 120.400 0.010 0.000 2.057 97 K HA -0.149 4.171 4.320 0.000 0.000 0.207 97 K C 2.141 178.745 176.600 0.007 0.000 1.049 97 K CA 1.448 57.739 56.287 0.007 0.000 0.931 97 K CB -0.186 32.316 32.500 0.004 0.000 0.714 97 K HN 0.327 nan 8.250 nan 0.000 0.440 98 M N 0.705 120.309 119.600 0.007 0.000 2.132 98 M HA -0.129 4.352 4.480 0.000 0.000 0.263 98 M C 2.152 178.456 176.300 0.007 0.000 1.065 98 M CA 1.437 56.741 55.300 0.006 0.000 1.122 98 M CB -0.256 32.347 32.600 0.005 0.000 1.365 98 M HN 0.069 nan 8.290 nan 0.000 0.411 99 L N -0.220 121.009 121.223 0.010 0.000 2.141 99 L HA -0.182 4.158 4.340 0.000 0.000 0.209 99 L C 2.495 179.372 176.870 0.011 0.000 1.094 99 L CA 0.795 55.641 54.840 0.011 0.000 0.763 99 L CB -0.593 41.475 42.059 0.015 0.000 0.908 99 L HN 0.207 nan 8.230 nan 0.000 0.437 100 K N 0.996 121.403 120.400 0.012 0.000 2.057 100 K HA -0.108 4.212 4.320 0.000 0.000 0.206 100 K C 2.006 178.610 176.600 0.007 0.000 1.050 100 K CA 1.614 57.907 56.287 0.011 0.000 0.935 100 K CB -0.310 32.197 32.500 0.011 0.000 0.715 100 K HN 0.188 nan 8.250 nan 0.000 0.439 101 A N 0.633 123.456 122.820 0.006 0.000 1.969 101 A HA -0.089 4.231 4.320 0.000 0.000 0.218 101 A C 1.698 179.284 177.584 0.004 0.000 1.169 101 A CA 1.543 53.583 52.037 0.004 0.000 0.635 101 A CB -0.371 18.631 19.000 0.003 0.000 0.810 101 A HN 0.494 nan 8.150 nan 0.000 0.445 102 E N -1.461 118.742 120.200 0.004 0.000 2.489 102 E HA 0.227 4.577 4.350 0.000 0.000 0.193 102 E C 1.026 177.628 176.600 0.003 0.000 1.057 102 E CA 0.240 56.642 56.400 0.003 0.000 0.866 102 E CB -0.072 29.629 29.700 0.002 0.000 0.916 102 E HN 0.717 nan 8.360 nan 0.000 0.500 103 G N 1.927 110.730 108.800 0.005 0.000 2.147 103 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 103 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 103 G C 0.149 175.052 174.900 0.005 0.000 1.005 103 G CA -0.017 45.086 45.100 0.005 0.000 0.713 103 G HN 0.230 nan 8.290 nan 0.000 0.515 104 I N 2.646 123.220 120.570 0.006 0.000 2.304 104 I HA 0.269 4.439 4.170 0.000 0.000 0.291 104 I C -1.507 174.618 176.117 0.013 0.000 1.018 104 I CA -2.346 58.957 61.300 0.004 0.000 1.260 104 I CB 1.458 39.459 38.000 0.002 0.000 1.390 104 I HN -0.060 nan 8.210 nan 0.000 0.475 105 P HA 0.067 nan 4.420 nan 0.000 0.268 105 P C -0.466 176.867 177.300 0.054 0.000 1.204 105 P CA 0.092 63.216 63.100 0.040 0.000 0.768 105 P CB 0.768 32.493 31.700 0.040 0.000 0.842 106 T N 0.636 115.247 114.554 0.095 0.000 2.916 106 T HA 0.693 5.043 4.350 0.000 0.000 0.292 106 T C -0.736 174.085 174.700 0.202 0.000 1.064 106 T CA -0.988 61.180 62.100 0.113 0.000 1.011 106 T CB 1.628 70.542 68.868 0.076 0.000 1.152 106 T HN 0.408 nan 8.240 nan 0.000 0.510 107 L N 0.923 122.263 121.223 0.195 0.000 2.409 107 L HA 0.773 5.113 4.340 0.000 0.000 0.272 107 L C 0.111 177.056 176.870 0.126 0.000 0.980 107 L CA -0.709 54.270 54.840 0.231 0.000 0.826 107 L CB 1.466 43.679 42.059 0.257 0.000 1.268 107 L HN 1.047 nan 8.230 nan 0.000 0.407 108 G N 2.530 111.390 108.800 0.100 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 -0.315 174.592 174.900 0.010 0.000 1.128 108 G CA -0.041 45.086 45.100 0.045 0.000 0.971 108 G HN 0.589 nan 8.290 nan 0.000 0.422 109 T N 0.875 115.421 114.554 -0.012 0.000 2.870 109 T HA 0.532 4.882 4.350 0.000 0.000 0.277 109 T C 0.986 175.555 174.700 -0.219 0.000 1.000 109 T CA 0.846 62.904 62.100 -0.070 0.000 0.982 109 T CB 0.792 69.683 68.868 0.038 0.000 1.249 109 T HN 1.948 nan 8.240 nan 0.000 0.589 110 A N 0.538 122.996 122.820 -0.605 0.000 2.791 110 A HA -0.094 4.226 4.320 0.000 0.000 0.292 110 A C 0.218 177.532 177.584 -0.451 0.000 1.487 110 A CA 0.633 52.167 52.037 -0.838 0.000 0.760 110 A CB -2.459 16.439 19.000 -0.169 0.000 1.031 110 A HN 0.741 nan 8.150 nan 0.000 0.503 111 V N 0.084 119.667 119.914 -0.550 0.000 2.385 111 V HA 0.362 4.482 4.120 0.000 0.000 0.269 111 V C 0.865 176.809 176.094 -0.249 0.000 1.043 111 V CA 0.390 62.553 62.300 -0.229 0.000 0.906 111 V CB 0.694 32.421 31.823 -0.161 0.000 0.995 111 V HN 0.496 nan 8.190 nan 0.000 0.467 112 Y N 2.940 123.146 120.300 -0.156 0.000 2.481 112 Y HA 0.540 5.091 4.550 0.000 0.000 0.247 112 Y C 1.184 177.056 175.900 -0.046 0.000 1.151 112 Y CA 0.009 58.059 58.100 -0.084 0.000 1.238 112 Y CB 1.094 39.515 38.460 -0.064 0.000 1.179 112 Y HN 0.671 nan 8.280 nan 0.000 0.524 113 G N -1.294 107.553 108.800 0.078 0.000 2.667 113 G HA2 0.517 4.477 3.960 0.000 0.000 0.298 113 G HA3 0.517 4.477 3.960 0.000 0.000 0.298 113 G C 0.304 175.219 174.900 0.025 0.000 1.377 113 G CA -0.150 44.979 45.100 0.049 0.000 0.964 113 G HN 0.069 nan 8.290 nan 0.000 0.493 114 A N 0.902 123.738 122.820 0.026 0.000 1.877 114 A HA 0.253 4.573 4.320 0.000 0.000 0.216 114 A C 2.717 180.316 177.584 0.025 0.000 1.186 114 A CA 2.701 54.755 52.037 0.028 0.000 0.620 114 A CB -0.750 18.272 19.000 0.036 0.000 0.822 114 A HN 1.587 nan 8.150 nan 0.000 0.443 115 A N -0.685 122.148 122.820 0.021 0.000 1.902 115 A HA -0.232 4.088 4.320 0.000 0.000 0.217 115 A C 2.232 179.820 177.584 0.007 0.000 1.181 115 A CA 1.842 53.886 52.037 0.012 0.000 0.623 115 A CB -0.645 18.358 19.000 0.005 0.000 0.818 115 A HN 0.684 nan 8.150 nan 0.000 0.443 116 Q N -0.424 119.380 119.800 0.008 0.000 2.061 116 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 116 Q C 2.058 178.059 176.000 0.002 0.000 0.984 116 Q CA 2.004 57.809 55.803 0.003 0.000 0.846 116 Q CB -0.609 28.134 28.738 0.007 0.000 0.902 116 Q HN 0.549 nan 8.270 nan 0.000 0.421 117 G N 1.455 110.257 108.800 0.005 0.000 2.421 117 G HA2 -0.280 3.680 3.960 0.000 0.000 0.216 117 G HA3 -0.280 3.680 3.960 0.000 0.000 0.216 117 G C 1.378 176.288 174.900 0.016 0.000 1.171 117 G CA 0.911 46.014 45.100 0.007 0.000 0.775 117 G HN 0.411 nan 8.290 nan 0.000 0.543 118 L N 0.614 121.849 121.223 0.020 0.000 2.042 118 L HA 0.034 4.374 4.340 0.000 0.000 0.210 118 L C 2.687 179.564 176.870 0.012 0.000 1.076 118 L CA 1.427 56.282 54.840 0.024 0.000 0.749 118 L CB -0.515 41.563 42.059 0.031 0.000 0.893 118 L HN 0.225 nan 8.230 nan 0.000 0.432 119 L N -0.511 120.714 121.223 0.003 0.000 2.042 119 L HA -0.239 4.101 4.340 0.000 0.000 0.210 119 L C 2.736 179.609 176.870 0.004 0.000 1.076 119 L CA 1.611 56.450 54.840 -0.002 0.000 0.749 119 L CB -0.900 41.155 42.059 -0.006 0.000 0.893 119 L HN 0.575 nan 8.230 nan 0.000 0.432 120 S N -0.110 115.595 115.700 0.009 0.000 2.383 120 S HA -0.146 4.324 4.470 0.000 0.000 0.227 120 S C 2.134 176.747 174.600 0.021 0.000 1.026 120 S CA 0.819 59.028 58.200 0.015 0.000 0.981 120 S CB -0.364 62.847 63.200 0.018 0.000 0.818 120 S HN 0.354 nan 8.310 nan 0.000 0.472 121 A N 2.004 124.837 122.820 0.021 0.000 1.898 121 A HA 0.246 4.566 4.320 0.000 0.000 0.216 121 A C 2.313 179.905 177.584 0.014 0.000 1.181 121 A CA 1.195 53.244 52.037 0.020 0.000 0.620 121 A CB -0.818 18.193 19.000 0.019 0.000 0.819 121 A HN 0.542 nan 8.150 nan 0.000 0.442 122 L N -0.806 120.424 121.223 0.011 0.000 2.191 122 L HA -0.152 4.188 4.340 0.000 0.000 0.212 122 L C 2.832 179.705 176.870 0.005 0.000 1.103 122 L CA 0.872 55.716 54.840 0.006 0.000 0.769 122 L CB -0.410 41.648 42.059 -0.002 0.000 0.908 122 L HN 0.442 nan 8.230 nan 0.000 0.438 123 A N -0.727 122.097 122.820 0.007 0.000 2.119 123 A HA 0.248 4.569 4.320 0.000 0.000 0.216 123 A C 1.802 179.393 177.584 0.011 0.000 1.152 123 A CA 1.130 53.171 52.037 0.007 0.000 0.708 123 A CB -0.140 18.864 19.000 0.008 0.000 0.805 123 A HN 0.508 nan 8.150 nan 0.000 0.460 124 G N -2.610 106.198 108.800 0.013 0.000 2.425 124 G HA2 0.241 4.201 3.960 0.000 0.000 0.177 124 G HA3 0.241 4.201 3.960 0.000 0.000 0.177 124 G C 0.385 175.299 174.900 0.024 0.000 0.999 124 G CA -0.030 45.080 45.100 0.015 0.000 0.723 124 G HN 1.350 nan 8.290 nan 0.000 0.491 125 A N 0.675 123.516 122.820 0.034 0.000 2.511 125 A HA 0.568 4.888 4.320 0.000 0.000 0.242 125 A C 1.089 178.700 177.584 0.045 0.000 1.069 125 A CA 1.313 53.386 52.037 0.060 0.000 0.763 125 A CB 0.425 19.468 19.000 0.073 0.000 1.001 125 A HN 0.513 nan 8.150 nan 0.000 0.498 126 E N 1.113 121.352 120.200 0.064 0.000 2.170 126 E HA -0.012 4.338 4.350 0.000 0.000 0.191 126 E C -0.764 175.723 176.600 -0.189 0.000 0.981 126 E CA 0.722 57.084 56.400 -0.063 0.000 0.830 126 E CB 0.081 29.749 29.700 -0.053 0.000 0.775 126 E HN 0.750 nan 8.360 nan 0.000 0.470 127 Y N -0.990 119.369 120.300 0.098 0.000 2.536 127 Y HA 0.465 5.015 4.550 0.000 0.000 0.347 127 Y C -0.708 175.226 175.900 0.057 0.000 1.000 127 Y CA -1.104 57.053 58.100 0.095 0.000 1.051 127 Y CB 2.231 40.772 38.460 0.135 0.000 1.259 127 Y HN -0.343 nan 8.280 nan 0.000 0.468 128 V N 1.930 121.965 119.914 0.203 0.000 2.525 128 V HA 0.739 4.859 4.120 0.000 0.000 0.299 128 V C -0.743 175.398 176.094 0.078 0.000 1.034 128 V CA -0.967 61.395 62.300 0.104 0.000 0.863 128 V CB 1.547 33.410 31.823 0.067 0.000 0.999 128 V HN 0.851 nan 8.190 nan 0.000 0.423 129 A N 7.463 130.298 122.820 0.025 0.000 2.394 129 A HA 0.803 5.123 4.320 0.000 0.000 0.333 129 A C -2.553 174.998 177.584 -0.056 0.000 1.397 129 A CA -1.589 50.449 52.037 0.001 0.000 0.884 129 A CB 0.611 19.611 19.000 -0.000 0.000 1.147 129 A HN 0.550 nan 8.150 nan 0.000 0.505 130 P HA 0.140 nan 4.420 nan 0.000 0.278 130 P C -1.128 176.132 177.300 -0.066 0.000 1.238 130 P CA -0.092 62.932 63.100 -0.126 0.000 0.794 130 P CB 0.709 32.364 31.700 -0.074 0.000 0.955 131 Y N 1.957 122.016 120.300 -0.401 0.000 2.714 131 Y HA 0.030 4.580 4.550 0.000 0.000 0.333 131 Y C 1.911 177.549 175.900 -0.437 0.000 1.220 131 Y CA -0.999 56.821 58.100 -0.468 0.000 1.513 131 Y CB -0.917 37.170 38.460 -0.622 0.000 1.435 131 Y HN 0.082 nan 8.280 nan 0.000 0.489 132 V N 1.561 121.314 119.914 -0.268 0.000 2.231 132 V HA -0.418 3.702 4.120 0.000 0.000 0.250 132 V C 2.409 178.389 176.094 -0.189 0.000 1.058 132 V CA 2.474 64.629 62.300 -0.242 0.000 1.022 132 V CB -0.297 31.331 31.823 -0.324 0.000 0.640 132 V HN 0.716 nan 8.190 nan 0.000 0.445 133 N N -0.197 118.355 118.700 -0.246 0.000 2.223 133 N HA -0.178 4.562 4.740 0.000 0.000 0.185 133 N C 2.076 177.536 175.510 -0.084 0.000 1.016 133 N CA 1.272 54.242 53.050 -0.132 0.000 0.863 133 N CB 0.002 38.411 38.487 -0.130 0.000 0.983 133 N HN 0.490 nan 8.380 nan 0.000 0.429 134 R N 0.349 120.785 120.500 -0.107 0.000 2.092 134 R HA -0.013 4.327 4.340 0.000 0.000 0.231 134 R C 2.340 178.667 176.300 0.045 0.000 1.119 134 R CA 0.861 56.957 56.100 -0.007 0.000 0.970 134 R CB -0.217 30.099 30.300 0.028 0.000 0.864 134 R HN 0.318 nan 8.270 nan 0.000 0.440 135 I N 0.951 121.498 120.570 -0.040 0.000 2.226 135 I HA -0.256 3.914 4.170 0.000 0.000 0.245 135 I C 1.711 177.849 176.117 0.036 0.000 1.100 135 I CA 1.222 62.538 61.300 0.026 0.000 1.374 135 I CB -0.286 37.694 38.000 -0.033 0.000 1.057 135 I HN 0.063 nan 8.210 nan 0.000 0.413 136 D N 1.042 121.446 120.400 0.006 0.000 2.097 136 D HA -0.139 4.502 4.640 0.000 0.000 0.195 136 D C 2.262 178.577 176.300 0.025 0.000 0.989 136 D CA 1.606 55.615 54.000 0.015 0.000 0.827 136 D CB -0.144 40.661 40.800 0.007 0.000 0.966 136 D HN 0.320 nan 8.370 nan 0.000 0.456 137 A N 0.416 123.251 122.820 0.024 0.000 1.972 137 A HA -0.165 4.155 4.320 0.000 0.000 0.219 137 A C 1.778 179.388 177.584 0.042 0.000 1.169 137 A CA 1.131 53.186 52.037 0.030 0.000 0.635 137 A CB -0.431 18.585 19.000 0.027 0.000 0.810 137 A HN 0.242 nan 8.150 nan 0.000 0.446 138 Q N -1.346 118.492 119.800 0.064 0.000 2.228 138 Q HA 0.324 4.664 4.340 0.000 0.000 0.211 138 Q C 0.860 176.891 176.000 0.051 0.000 0.890 138 Q CA 0.244 56.087 55.803 0.066 0.000 0.953 138 Q CB 0.053 28.854 28.738 0.106 0.000 1.053 138 Q HN 0.830 nan 8.270 nan 0.000 0.471 139 G N -0.347 108.477 108.800 0.041 0.000 2.157 139 G HA2 -0.244 3.717 3.960 0.000 0.000 0.248 139 G HA3 -0.244 3.717 3.960 0.000 0.000 0.248 139 G C 0.352 175.272 174.900 0.034 0.000 0.979 139 G CA -0.182 44.938 45.100 0.033 0.000 0.650 139 G HN 0.561 nan 8.290 nan 0.000 0.529 140 G N -0.891 107.934 108.800 0.041 0.000 2.890 140 G HA2 0.661 4.621 3.960 0.000 0.000 0.189 140 G HA3 0.661 4.621 3.960 0.000 0.000 0.189 140 G C 0.009 174.928 174.900 0.031 0.000 1.342 140 G CA 0.630 45.754 45.100 0.039 0.000 1.026 140 G HN 1.322 nan 8.290 nan 0.000 0.579 141 S N -1.117 114.601 115.700 0.029 0.000 2.664 141 S HA 0.474 4.944 4.470 0.000 0.000 0.262 141 S C 1.192 175.804 174.600 0.020 0.000 1.229 141 S CA 0.298 58.513 58.200 0.025 0.000 1.151 141 S CB 0.667 63.883 63.200 0.026 0.000 1.054 141 S HN 0.972 nan 8.310 nan 0.000 0.483 142 G N 4.499 113.305 108.800 0.011 0.000 2.442 142 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 142 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 142 G C 1.269 176.178 174.900 0.015 0.000 1.141 142 G CA 0.858 45.955 45.100 -0.006 0.000 0.763 142 G HN 0.679 nan 8.290 nan 0.000 0.554 143 I N 0.676 121.265 120.570 0.032 0.000 2.252 143 I HA -0.126 4.044 4.170 0.000 0.000 0.245 143 I C 2.639 178.778 176.117 0.038 0.000 1.102 143 I CA 1.181 62.507 61.300 0.043 0.000 1.385 143 I CB -1.121 36.906 38.000 0.045 0.000 1.064 143 I HN 0.226 nan 8.210 nan 0.000 0.414 144 Q N 0.982 120.801 119.800 0.033 0.000 2.119 144 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 144 Q C 2.154 178.176 176.000 0.036 0.000 0.972 144 Q CA 2.146 57.970 55.803 0.034 0.000 0.847 144 Q CB -0.363 28.393 28.738 0.030 0.000 0.903 144 Q HN 0.434 nan 8.270 nan 0.000 0.433 145 T N -0.480 114.092 114.554 0.030 0.000 2.746 145 T HA -0.101 4.249 4.350 0.000 0.000 0.267 145 T C 1.750 176.473 174.700 0.037 0.000 1.039 145 T CA 1.386 63.503 62.100 0.028 0.000 1.142 145 T CB -0.344 68.531 68.868 0.011 0.000 0.866 145 T HN 0.096 nan 8.240 nan 0.000 0.444 146 V N 1.533 121.471 119.914 0.039 0.000 2.343 146 V HA -0.182 3.938 4.120 0.000 0.000 0.247 146 V C 2.784 178.930 176.094 0.087 0.000 1.051 146 V CA 1.972 64.308 62.300 0.060 0.000 1.036 146 V CB -1.073 30.786 31.823 0.060 0.000 0.654 146 V HN 0.532 nan 8.190 nan 0.000 0.451 147 T N -0.354 114.243 114.554 0.071 0.000 2.708 147 T HA -0.192 4.158 4.350 0.000 0.000 0.266 147 T C 1.660 176.419 174.700 0.098 0.000 1.037 147 T CA 1.747 63.897 62.100 0.083 0.000 1.146 147 T CB -0.373 68.529 68.868 0.056 0.000 0.865 147 T HN 0.467 nan 8.240 nan 0.000 0.435 148 D N 0.905 121.348 120.400 0.071 0.000 2.097 148 D HA -0.040 4.600 4.640 0.000 0.000 0.195 148 D C 2.049 178.390 176.300 0.067 0.000 0.989 148 D CA 0.562 54.600 54.000 0.062 0.000 0.827 148 D CB -0.541 40.288 40.800 0.049 0.000 0.966 148 D HN 0.172 nan 8.370 nan 0.000 0.456 149 L N 0.598 121.864 121.223 0.073 0.000 2.017 149 L HA -0.171 4.169 4.340 0.000 0.000 0.208 149 L C 2.214 179.130 176.870 0.077 0.000 1.073 149 L CA 1.856 56.738 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 0.186 nan 8.230 nan 0.000 0.432 150 H N -0.706 118.380 119.070 0.027 0.000 2.352 150 H HA -0.181 4.375 4.556 0.000 0.000 0.299 150 H C 2.073 177.406 175.328 0.009 0.000 1.097 150 H CA 2.173 58.234 56.048 0.022 0.000 1.311 150 H CB 0.249 30.026 29.762 0.025 0.000 1.377 150 H HN 0.554 nan 8.280 nan 0.000 0.504 151 Q N 0.139 119.934 119.800 -0.008 0.000 2.084 151 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 151 Q C 2.821 178.753 176.000 -0.114 0.000 0.978 151 Q CA 1.226 56.988 55.803 -0.068 0.000 0.844 151 Q CB 0.141 28.884 28.738 0.010 0.000 0.898 151 Q HN 0.467 nan 8.270 nan 0.000 0.426 152 L N 0.219 121.424 121.223 -0.031 0.000 2.046 152 L HA -0.211 4.129 4.340 0.000 0.000 0.208 152 L C 2.274 179.135 176.870 -0.015 0.000 1.077 152 L CA 0.996 55.862 54.840 0.044 0.000 0.747 152 L CB -0.437 41.690 42.059 0.114 0.000 0.896 152 L HN 0.287 nan 8.230 nan 0.000 0.432 153 L N -0.253 120.929 121.223 -0.067 0.000 2.056 153 L HA -0.213 4.127 4.340 0.000 0.000 0.207 153 L C 2.696 179.471 176.870 -0.158 0.000 1.078 153 L CA 1.223 56.013 54.840 -0.083 0.000 0.749 153 L CB -0.594 41.415 42.059 -0.082 0.000 0.901 153 L HN 0.288 nan 8.230 nan 0.000 0.433 154 K N 1.143 121.378 120.400 -0.275 0.000 2.063 154 K HA -0.218 4.102 4.320 0.000 0.000 0.208 154 K C 2.124 178.597 176.600 -0.211 0.000 1.048 154 K CA 2.063 58.191 56.287 -0.267 0.000 0.928 154 K CB -0.031 32.273 32.500 -0.326 0.000 0.713 154 K HN 0.386 nan 8.250 nan 0.000 0.442 155 M N -2.853 116.569 119.600 -0.297 0.000 2.492 155 M HA 0.085 4.566 4.480 0.000 0.000 0.255 155 M C 0.549 176.595 176.300 -0.423 0.000 1.139 155 M CA 1.028 56.095 55.300 -0.389 0.000 1.096 155 M CB 0.065 32.363 32.600 -0.504 0.000 1.360 155 M HN 0.094 nan 8.290 nan 0.000 0.480 156 H N 0.417 119.461 119.070 -0.043 0.000 3.046 156 H HA 0.569 5.126 4.556 0.000 0.000 0.262 156 H C 0.206 175.515 175.328 -0.031 0.000 1.044 156 H CA 0.211 56.240 56.048 -0.032 0.000 1.209 156 H CB 1.025 30.771 29.762 -0.026 0.000 1.507 156 H HN 0.483 nan 8.280 nan 0.000 0.507 157 A N 0.675 123.520 122.820 0.040 0.000 3.464 157 A HA 0.270 4.590 4.320 0.000 0.000 0.243 157 A C -2.199 175.369 177.584 -0.027 0.000 1.100 157 A CA -0.849 51.196 52.037 0.012 0.000 0.957 157 A CB 0.215 19.228 19.000 0.020 0.000 1.340 157 A HN -0.036 nan 8.150 nan 0.000 0.645 158 P HA -0.248 nan 4.420 nan 0.000 0.218 158 P C 1.323 178.596 177.300 -0.044 0.000 1.152 158 P CA 1.560 64.629 63.100 -0.052 0.000 0.857 158 P CB 0.241 31.916 31.700 -0.041 0.000 0.787 159 Q N -1.602 118.176 119.800 -0.037 0.000 2.425 159 Q HA 0.192 4.532 4.340 0.000 0.000 0.204 159 Q C 0.727 176.687 176.000 -0.068 0.000 0.933 159 Q CA -0.155 55.622 55.803 -0.044 0.000 0.939 159 Q CB 0.033 28.750 28.738 -0.035 0.000 1.044 159 Q HN 0.178 nan 8.270 nan 0.000 0.513 160 A N 1.421 124.205 122.820 -0.060 0.000 2.340 160 A HA 0.378 4.698 4.320 0.000 0.000 0.268 160 A C -0.349 177.193 177.584 -0.070 0.000 1.100 160 A CA -0.149 51.844 52.037 -0.073 0.000 0.803 160 A CB 0.525 19.506 19.000 -0.031 0.000 1.043 160 A HN 0.036 nan 8.150 nan 0.000 0.488 161 K N 0.698 121.038 120.400 -0.100 0.000 2.318 161 K HA 0.551 4.871 4.320 0.000 0.000 0.249 161 K C -1.281 175.385 176.600 0.111 0.000 0.942 161 K CA -0.741 55.540 56.287 -0.010 0.000 0.808 161 K CB 2.349 34.797 32.500 -0.087 0.000 1.189 161 K HN 0.394 nan 8.250 nan 0.000 0.428 162 V N 3.169 123.186 119.914 0.172 0.000 2.498 162 V HA 0.154 4.274 4.120 0.000 0.000 0.279 162 V C -0.605 175.617 176.094 0.212 0.000 1.048 162 V CA -0.578 61.831 62.300 0.182 0.000 0.967 162 V CB 1.033 32.971 31.823 0.192 0.000 0.988 162 V HN 0.456 nan 8.190 nan 0.000 0.473 163 L N 6.308 127.644 121.223 0.189 0.000 2.356 163 L HA 0.684 5.024 4.340 0.000 0.000 0.264 163 L C 0.499 177.419 176.870 0.083 0.000 1.029 163 L CA -0.698 54.225 54.840 0.138 0.000 0.897 163 L CB 0.432 42.496 42.059 0.009 0.000 1.256 163 L HN 0.707 nan 8.230 nan 0.000 0.444 164 A N 3.685 126.591 122.820 0.143 0.000 2.520 164 A HA 0.695 5.015 4.320 0.000 0.000 0.245 164 A C 0.271 177.951 177.584 0.161 0.000 1.072 164 A CA 0.575 52.713 52.037 0.169 0.000 0.761 164 A CB -0.053 19.146 19.000 0.332 0.000 1.004 164 A HN 1.121 nan 8.150 nan 0.000 0.499 165 A N 1.690 124.420 122.820 -0.150 0.000 2.564 165 A HA 0.842 5.162 4.320 0.000 0.000 0.288 165 A C 0.219 177.299 177.584 -0.840 0.000 1.164 165 A CA 0.118 51.956 52.037 -0.331 0.000 0.712 165 A CB 0.700 19.608 19.000 -0.154 0.000 1.303 165 A HN 2.559 nan 8.150 nan 0.000 0.418 166 S N -1.165 114.103 115.700 -0.720 0.000 3.723 166 S HA -0.080 4.390 4.470 0.000 0.000 0.621 166 S C -0.948 173.155 174.600 -0.828 0.000 0.618 166 S CA 0.579 58.394 58.200 -0.641 0.000 1.427 166 S CB -1.694 61.177 63.200 -0.549 0.000 0.882 166 S HN 1.274 nan 8.310 nan 0.000 0.913 167 F N 3.919 123.814 119.950 -0.091 0.000 2.565 167 F HA 0.633 5.160 4.527 0.000 0.000 0.313 167 F C 0.988 176.754 175.800 -0.057 0.000 1.091 167 F CA -0.929 57.033 58.000 -0.063 0.000 0.915 167 F CB 1.648 40.615 39.000 -0.055 0.000 1.208 167 F HN 0.182 nan 8.300 nan 0.000 0.453 168 K N 0.135 120.626 120.400 0.151 0.000 2.435 168 K HA 0.198 4.518 4.320 0.000 0.000 0.199 168 K C 0.035 176.675 176.600 0.067 0.000 1.153 168 K CA 0.424 56.754 56.287 0.071 0.000 0.974 168 K CB 1.318 33.839 32.500 0.034 0.000 0.997 168 K HN 0.652 nan 8.250 nan 0.000 0.547 169 T N 0.171 114.782 114.554 0.095 0.000 2.916 169 T HA 0.324 4.674 4.350 0.000 0.000 0.305 169 T C -2.503 172.211 174.700 0.024 0.000 1.119 169 T CA -1.765 60.364 62.100 0.048 0.000 1.008 169 T CB 1.850 70.742 68.868 0.041 0.000 1.129 169 T HN -0.287 nan 8.240 nan 0.000 0.480 170 P HA -0.065 nan 4.420 nan 0.000 0.217 170 P C 1.453 178.729 177.300 -0.039 0.000 1.148 170 P CA 0.685 63.753 63.100 -0.053 0.000 0.828 170 P CB 0.195 31.884 31.700 -0.019 0.000 0.783 171 R N 0.289 120.792 120.500 0.006 0.000 2.105 171 R HA -0.167 4.173 4.340 0.000 0.000 0.239 171 R C 2.190 178.507 176.300 0.028 0.000 1.135 171 R CA 1.784 57.895 56.100 0.019 0.000 0.967 171 R CB -1.119 29.200 30.300 0.032 0.000 0.861 171 R HN 0.237 nan 8.270 nan 0.000 0.442 172 Q N -0.866 118.976 119.800 0.070 0.000 2.084 172 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 172 Q C 2.115 178.181 176.000 0.109 0.000 0.978 172 Q CA 1.705 57.607 55.803 0.166 0.000 0.844 172 Q CB -0.204 28.744 28.738 0.350 0.000 0.898 172 Q HN 0.472 nan 8.270 nan 0.000 0.426 173 A N 0.878 123.578 122.820 -0.200 0.000 1.902 173 A HA -0.177 4.143 4.320 0.000 0.000 0.217 173 A C 2.057 179.526 177.584 -0.191 0.000 1.181 173 A CA 1.210 52.937 52.037 -0.517 0.000 0.623 173 A CB -0.664 17.899 19.000 -0.728 0.000 0.818 173 A HN 0.363 nan 8.150 nan 0.000 0.443 174 L N 0.243 121.403 121.223 -0.107 0.000 2.012 174 L HA -0.191 4.149 4.340 0.000 0.000 0.210 174 L C 1.612 178.468 176.870 -0.023 0.000 1.073 174 L CA 2.652 57.463 54.840 -0.050 0.000 0.748 174 L CB -0.733 41.314 42.059 -0.020 0.000 0.891 174 L HN 0.348 nan 8.230 nan 0.000 0.431 175 D N -0.923 119.478 120.400 0.002 0.000 2.178 175 D HA -0.177 4.463 4.640 0.000 0.000 0.201 175 D C 2.292 178.605 176.300 0.022 0.000 0.980 175 D CA 1.609 55.620 54.000 0.018 0.000 0.842 175 D CB -0.390 40.433 40.800 0.038 0.000 0.948 175 D HN 0.473 nan 8.370 nan 0.000 0.472 176 C N 0.342 119.669 119.300 0.046 0.000 2.440 176 C HA -0.010 4.450 4.460 0.000 0.000 0.278 176 C C 2.888 177.875 174.990 -0.005 0.000 1.295 176 C CA 0.078 59.131 59.018 0.058 0.000 1.738 176 C CB -0.965 26.873 27.740 0.163 0.000 1.987 176 C HN 0.348 nan 8.230 nan 0.000 0.492 177 L N 0.144 121.352 121.223 -0.025 0.000 2.093 177 L HA -0.107 4.233 4.340 0.000 0.000 0.208 177 L C 2.426 179.263 176.870 -0.055 0.000 1.085 177 L CA 1.247 56.061 54.840 -0.043 0.000 0.755 177 L CB -0.511 41.521 42.059 -0.044 0.000 0.904 177 L HN 0.364 nan 8.230 nan 0.000 0.435 178 L N -0.401 120.797 121.223 -0.041 0.000 2.201 178 L HA -0.118 4.222 4.340 0.000 0.000 0.212 178 L C 2.610 179.444 176.870 -0.059 0.000 1.105 178 L CA 0.737 55.553 54.840 -0.039 0.000 0.775 178 L CB -0.530 41.517 42.059 -0.020 0.000 0.913 178 L HN 0.222 nan 8.230 nan 0.000 0.440 179 A N -0.536 122.240 122.820 -0.074 0.000 2.167 179 A HA 0.215 4.535 4.320 0.000 0.000 0.214 179 A C 1.773 179.172 177.584 -0.309 0.000 1.151 179 A CA 0.931 52.903 52.037 -0.108 0.000 0.735 179 A CB -0.348 18.618 19.000 -0.057 0.000 0.802 179 A HN 0.517 nan 8.150 nan 0.000 0.467 180 G N -2.272 106.338 108.800 -0.317 0.000 2.163 180 G HA2 -0.230 3.730 3.960 0.000 0.000 0.213 180 G HA3 -0.230 3.730 3.960 0.000 0.000 0.213 180 G C 0.215 174.808 174.900 -0.511 0.000 0.991 180 G CA -0.200 44.604 45.100 -0.494 0.000 0.653 180 G HN 0.586 nan 8.290 nan 0.000 0.518 181 C N 1.261 120.390 119.300 -0.286 0.000 2.538 181 C HA 0.297 4.757 4.460 0.000 0.000 0.408 181 C C 1.912 176.920 174.990 0.029 0.000 1.421 181 C CA 0.721 59.707 59.018 -0.053 0.000 1.642 181 C CB 0.410 28.169 27.740 0.033 0.000 2.553 181 C HN 0.618 nan 8.230 nan 0.000 0.604 182 E N 1.085 121.356 120.200 0.118 0.000 2.274 182 E HA -0.022 4.328 4.350 0.000 0.000 0.194 182 E C 0.925 177.623 176.600 0.162 0.000 0.996 182 E CA 0.821 57.299 56.400 0.131 0.000 0.840 182 E CB 0.059 29.847 29.700 0.146 0.000 0.772 182 E HN 0.848 nan 8.360 nan 0.000 0.491 183 S N -0.914 114.905 115.700 0.199 0.000 2.607 183 S HA 0.695 5.165 4.470 0.000 0.000 0.273 183 S C -0.811 173.907 174.600 0.197 0.000 1.148 183 S CA -1.043 57.305 58.200 0.246 0.000 0.833 183 S CB 1.780 65.247 63.200 0.445 0.000 1.130 183 S HN 0.088 nan 8.310 nan 0.000 0.470 184 I N 0.478 121.169 120.570 0.200 0.000 2.842 184 I HA 0.586 4.756 4.170 0.000 0.000 0.297 184 I C -1.678 174.548 176.117 0.182 0.000 1.380 184 I CA -0.032 61.371 61.300 0.171 0.000 1.018 184 I CB 2.309 40.353 38.000 0.072 0.000 1.311 184 I HN 0.878 nan 8.210 nan 0.000 0.439 185 T N 7.247 121.914 114.554 0.188 0.000 2.812 185 T HA 0.659 5.009 4.350 0.000 0.000 0.282 185 T C -1.158 173.637 174.700 0.158 0.000 0.990 185 T CA -0.422 61.754 62.100 0.127 0.000 0.960 185 T CB 0.666 69.529 68.868 -0.007 0.000 0.948 185 T HN 0.404 nan 8.240 nan 0.000 0.438 186 L N 7.513 128.754 121.223 0.030 0.000 2.334 186 L HA 0.601 4.941 4.340 0.000 0.000 0.276 186 L C -2.016 174.842 176.870 -0.021 0.000 1.014 186 L CA -2.469 52.371 54.840 0.000 0.000 0.815 186 L CB 2.090 44.048 42.059 -0.168 0.000 1.268 186 L HN 0.465 nan 8.230 nan 0.000 0.428 187 P HA 0.140 nan 4.420 nan 0.000 0.274 187 P C 0.723 177.991 177.300 -0.054 0.000 1.237 187 P CA -0.474 62.616 63.100 -0.016 0.000 0.793 187 P CB 1.266 32.970 31.700 0.007 0.000 0.977 188 L N 0.696 121.886 121.223 -0.054 0.000 2.042 188 L HA -0.210 4.130 4.340 0.000 0.000 0.210 188 L C 2.221 179.064 176.870 -0.045 0.000 1.076 188 L CA 2.136 56.939 54.840 -0.062 0.000 0.749 188 L CB -1.133 40.904 42.059 -0.037 0.000 0.893 188 L HN 0.432 nan 8.230 nan 0.000 0.432 189 D N 0.016 120.397 120.400 -0.030 0.000 2.117 189 D HA -0.148 4.492 4.640 0.000 0.000 0.197 189 D C 2.073 178.354 176.300 -0.031 0.000 0.987 189 D CA 1.151 55.136 54.000 -0.024 0.000 0.829 189 D CB -0.812 39.977 40.800 -0.017 0.000 0.961 189 D HN 0.164 nan 8.370 nan 0.000 0.460 190 V N 1.213 121.106 119.914 -0.034 0.000 2.358 190 V HA -0.158 3.962 4.120 0.000 0.000 0.246 190 V C 2.828 178.881 176.094 -0.069 0.000 1.047 190 V CA 1.712 63.983 62.300 -0.047 0.000 1.035 190 V CB -0.971 30.830 31.823 -0.037 0.000 0.658 190 V HN 0.400 nan 8.190 nan 0.000 0.452 191 A N -0.785 121.974 122.820 -0.101 0.000 1.908 191 A HA -0.249 4.071 4.320 0.000 0.000 0.218 191 A C 2.197 179.825 177.584 0.073 0.000 1.181 191 A CA 1.630 53.583 52.037 -0.140 0.000 0.627 191 A CB -0.455 18.304 19.000 -0.402 0.000 0.818 191 A HN 0.510 nan 8.150 nan 0.000 0.445 192 Q N -0.361 119.470 119.800 0.051 0.000 2.124 192 Q HA -0.198 4.143 4.340 0.000 0.000 0.202 192 Q C 2.139 178.134 176.000 -0.008 0.000 0.977 192 Q CA 1.794 57.647 55.803 0.084 0.000 0.850 192 Q CB -0.435 28.324 28.738 0.035 0.000 0.901 192 Q HN 0.840 nan 8.270 nan 0.000 0.429 193 Q N -0.164 119.599 119.800 -0.062 0.000 2.167 193 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 193 Q C 1.920 177.761 176.000 -0.264 0.000 0.970 193 Q CA 0.875 56.581 55.803 -0.162 0.000 0.855 193 Q CB -0.119 28.547 28.738 -0.119 0.000 0.911 193 Q HN 0.299 nan 8.270 nan 0.000 0.438 194 M N 0.640 120.185 119.600 -0.092 0.000 2.460 194 M HA -0.055 4.425 4.480 0.000 0.000 0.263 194 M C 1.295 177.653 176.300 0.096 0.000 1.071 194 M CA 1.127 56.436 55.300 0.014 0.000 1.096 194 M CB 0.302 32.959 32.600 0.095 0.000 1.408 194 M HN 0.304 nan 8.290 nan 0.000 0.463 195 I N -4.114 116.459 120.570 0.005 0.000 4.147 195 I HA 0.330 4.500 4.170 0.000 0.000 0.329 195 I C 0.185 176.287 176.117 -0.025 0.000 1.424 195 I CA -0.531 60.812 61.300 0.072 0.000 1.127 195 I CB 0.589 38.573 38.000 -0.027 0.000 1.128 195 I HN -0.064 nan 8.210 nan 0.000 0.417 196 S N 1.055 116.562 115.700 -0.322 0.000 2.659 196 S HA 0.653 5.123 4.470 0.000 0.000 0.312 196 S C -1.433 172.862 174.600 -0.507 0.000 1.114 196 S CA -0.201 57.849 58.200 -0.250 0.000 1.063 196 S CB 0.617 63.719 63.200 -0.163 0.000 0.996 196 S HN 0.286 nan 8.310 nan 0.000 0.478 197 Y N 4.104 124.400 120.300 -0.006 0.000 2.386 197 Y HA 0.394 4.944 4.550 0.000 0.000 0.334 197 Y C -2.060 173.834 175.900 -0.010 0.000 1.002 197 Y CA -1.905 56.191 58.100 -0.007 0.000 1.068 197 Y CB 1.646 40.102 38.460 -0.008 0.000 1.203 197 Y HN 0.387 nan 8.280 nan 0.000 0.443 198 P HA -0.219 nan 4.420 nan 0.000 0.216 198 P C 1.276 178.612 177.300 0.061 0.000 1.150 198 P CA 2.406 65.544 63.100 0.064 0.000 0.837 198 P CB 0.316 32.041 31.700 0.041 0.000 0.786 199 A N -0.772 122.095 122.820 0.079 0.000 1.933 199 A HA -0.144 4.176 4.320 0.000 0.000 0.218 199 A C 2.304 179.896 177.584 0.014 0.000 1.175 199 A CA 1.689 53.744 52.037 0.029 0.000 0.628 199 A CB -1.616 17.393 19.000 0.016 0.000 0.814 199 A HN 0.030 nan 8.150 nan 0.000 0.444 200 V N 0.624 120.572 119.914 0.056 0.000 2.307 200 V HA -0.212 3.908 4.120 0.000 0.000 0.245 200 V C 2.110 178.227 176.094 0.038 0.000 1.045 200 V CA 2.194 64.518 62.300 0.040 0.000 1.024 200 V CB -0.795 31.080 31.823 0.087 0.000 0.651 200 V HN 0.487 nan 8.190 nan 0.000 0.449 201 D N 0.600 121.031 120.400 0.051 0.000 2.144 201 D HA -0.124 4.516 4.640 0.000 0.000 0.199 201 D C 2.189 178.493 176.300 0.007 0.000 0.984 201 D CA 1.611 55.630 54.000 0.032 0.000 0.834 201 D CB -0.286 40.532 40.800 0.030 0.000 0.955 201 D HN 0.453 nan 8.370 nan 0.000 0.465 202 A N 0.974 123.789 122.820 -0.009 0.000 1.930 202 A HA 0.018 4.338 4.320 0.000 0.000 0.217 202 A C 2.316 179.843 177.584 -0.095 0.000 1.175 202 A CA 1.907 53.921 52.037 -0.039 0.000 0.627 202 A CB -0.582 18.395 19.000 -0.038 0.000 0.815 202 A HN 0.227 nan 8.150 nan 0.000 0.443 203 A N -0.501 122.248 122.820 -0.119 0.000 1.902 203 A HA 0.004 4.324 4.320 0.000 0.000 0.217 203 A C 2.204 179.634 177.584 -0.257 0.000 1.181 203 A CA 1.776 53.648 52.037 -0.274 0.000 0.623 203 A CB -0.854 18.032 19.000 -0.189 0.000 0.818 203 A HN 0.375 nan 8.150 nan 0.000 0.443 204 V N -0.207 119.706 119.914 -0.001 0.000 2.358 204 V HA -0.213 3.907 4.120 0.000 0.000 0.246 204 V C 3.033 179.183 176.094 0.092 0.000 1.047 204 V CA 1.819 64.203 62.300 0.141 0.000 1.035 204 V CB -1.184 30.699 31.823 0.099 0.000 0.658 204 V HN 0.609 nan 8.190 nan 0.000 0.452 205 A N 0.301 123.133 122.820 0.021 0.000 1.902 205 A HA -0.254 4.066 4.320 0.000 0.000 0.217 205 A C 2.226 179.823 177.584 0.021 0.000 1.181 205 A CA 2.269 54.320 52.037 0.024 0.000 0.623 205 A CB -0.478 18.525 19.000 0.005 0.000 0.818 205 A HN 0.470 nan 8.150 nan 0.000 0.443 206 K N -0.318 120.048 120.400 -0.057 0.000 2.057 206 K HA -0.044 4.277 4.320 0.000 0.000 0.207 206 K C 1.538 178.155 176.600 0.029 0.000 1.049 206 K CA 1.628 57.871 56.287 -0.074 0.000 0.931 206 K CB -0.752 31.627 32.500 -0.203 0.000 0.714 206 K HN 0.489 nan 8.250 nan 0.000 0.440 207 F N 1.092 121.072 119.950 0.049 0.000 2.126 207 F HA -0.185 4.342 4.527 0.000 0.000 0.299 207 F C 2.159 178.030 175.800 0.117 0.000 1.096 207 F CA 1.326 59.370 58.000 0.073 0.000 1.255 207 F CB -0.062 38.950 39.000 0.020 0.000 0.997 207 F HN 0.190 nan 8.300 nan 0.000 0.479 208 E N -0.063 120.299 120.200 0.270 0.000 2.077 208 E HA -0.253 4.098 4.350 0.000 0.000 0.193 208 E C 2.090 178.827 176.600 0.228 0.000 0.989 208 E CA 1.222 57.748 56.400 0.211 0.000 0.800 208 E CB -0.211 29.564 29.700 0.125 0.000 0.746 208 E HN 0.542 nan 8.360 nan 0.000 0.452 209 Q N 0.499 120.397 119.800 0.164 0.000 2.084 209 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 209 Q C 1.740 177.824 176.000 0.140 0.000 0.978 209 Q CA 1.350 57.227 55.803 0.123 0.000 0.844 209 Q CB 0.079 28.859 28.738 0.070 0.000 0.898 209 Q HN 0.216 nan 8.270 nan 0.000 0.426 210 D N -0.311 120.196 120.400 0.177 0.000 2.117 210 D HA -0.175 4.465 4.640 0.000 0.000 0.198 210 D C 1.312 177.726 176.300 0.191 0.000 0.982 210 D CA 0.673 54.769 54.000 0.160 0.000 0.828 210 D CB -0.340 40.581 40.800 0.202 0.000 0.967 210 D HN 0.382 nan 8.370 nan 0.000 0.464 211 W N 1.549 122.920 121.300 0.119 0.000 2.355 211 W HA -0.225 4.435 4.660 0.000 0.000 0.309 211 W C 2.236 178.842 176.519 0.145 0.000 1.206 211 W CA 1.442 58.901 57.345 0.190 0.000 1.284 211 W CB -0.119 29.471 29.460 0.217 0.000 1.145 211 W HN 0.010 nan 8.180 nan 0.000 0.502 212 Q N 0.493 120.478 119.800 0.307 0.000 2.124 212 Q HA -0.088 4.253 4.340 0.000 0.000 0.202 212 Q C 2.285 178.297 176.000 0.020 0.000 0.977 212 Q CA 2.755 58.659 55.803 0.168 0.000 0.850 212 Q CB -1.156 27.674 28.738 0.155 0.000 0.901 212 Q HN 0.171 nan 8.270 nan 0.000 0.429 213 G N -0.482 108.312 108.800 -0.010 0.000 2.432 213 G HA2 -0.140 3.820 3.960 0.000 0.000 0.219 213 G HA3 -0.140 3.820 3.960 0.000 0.000 0.219 213 G C 1.355 176.133 174.900 -0.204 0.000 1.135 213 G CA 0.788 45.842 45.100 -0.077 0.000 0.767 213 G HN 0.522 nan 8.290 nan 0.000 0.550 214 A N -0.446 122.142 122.820 -0.386 0.000 1.997 214 A HA 0.511 4.831 4.320 0.000 0.000 0.212 214 A C 1.684 178.686 177.584 -0.970 0.000 1.178 214 A CA 0.452 52.029 52.037 -0.768 0.000 0.698 214 A CB 0.044 18.351 19.000 -1.156 0.000 0.842 214 A HN 0.303 nan 8.150 nan 0.000 0.458 215 F N -1.272 118.496 119.950 -0.304 0.000 2.706 215 F HA 0.382 4.909 4.527 0.000 0.000 0.313 215 F C 1.661 177.380 175.800 -0.134 0.000 1.096 215 F CA 0.398 58.225 58.000 -0.289 0.000 1.219 215 F CB 0.675 39.353 39.000 -0.536 0.000 1.051 215 F HN 0.298 nan 8.300 nan 0.000 0.568 216 G N 2.081 110.897 108.800 0.028 0.000 2.160 216 G HA2 -0.301 3.659 3.960 0.000 0.000 0.251 216 G HA3 -0.301 3.659 3.960 0.000 0.000 0.251 216 G C 0.118 175.078 174.900 0.100 0.000 1.008 216 G CA 0.486 45.617 45.100 0.052 0.000 0.724 216 G HN 0.568 nan 8.290 nan 0.000 0.514 217 R N -3.275 117.325 120.500 0.167 0.000 2.733 217 R HA 0.715 5.055 4.340 0.000 0.000 0.272 217 R C 0.650 177.147 176.300 0.328 0.000 1.029 217 R CA -0.188 56.032 56.100 0.201 0.000 0.888 217 R CB 0.163 30.576 30.300 0.187 0.000 1.251 217 R HN 0.379 nan 8.270 nan 0.000 0.464 218 T N -2.671 112.036 114.554 0.256 0.000 3.069 218 T HA 0.135 4.485 4.350 0.000 0.000 0.252 218 T C 0.530 175.318 174.700 0.146 0.000 1.053 218 T CA 0.177 62.423 62.100 0.244 0.000 0.964 218 T CB -0.078 68.866 68.868 0.126 0.000 1.005 218 T HN 0.583 nan 8.240 nan 0.000 0.532 219 S N 0.557 116.368 115.700 0.184 0.000 2.651 219 S HA 0.689 5.160 4.470 0.000 0.000 0.291 219 S C 0.272 174.980 174.600 0.180 0.000 1.141 219 S CA -1.017 57.232 58.200 0.082 0.000 1.027 219 S CB 0.938 64.177 63.200 0.066 0.000 1.043 219 S HN 0.321 nan 8.310 nan 0.000 0.530 220 I N 0.000 120.568 120.570 -0.003 0.000 2.984 220 I HA 0.000 4.170 4.170 0.000 0.000 0.288 220 I CA 0.000 61.331 61.300 0.051 0.000 1.566 220 I CB 0.000 37.940 38.000 -0.101 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494