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_D 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 E N 3.362 123.598 120.200 0.059 0.000 2.115 2 E HA 0.491 4.841 4.350 0.000 0.000 0.282 2 E C -0.873 175.618 176.600 -0.183 0.000 0.987 2 E CA -0.700 55.665 56.400 -0.058 0.000 0.797 2 E CB 1.971 31.750 29.700 0.132 0.000 1.086 2 E HN 0.412 nan 8.360 nan 0.000 0.397 3 L N 4.830 125.865 121.223 -0.314 0.000 2.272 3 L HA 0.365 4.705 4.340 0.000 0.000 0.289 3 L C -1.650 174.960 176.870 -0.433 0.000 1.032 3 L CA -0.244 54.447 54.840 -0.249 0.000 0.810 3 L CB 0.005 41.989 42.059 -0.126 0.000 1.205 3 L HN 0.416 nan 8.230 nan 0.000 0.422 4 Y N 4.249 124.513 120.300 -0.060 0.000 2.598 4 Y HA 0.624 5.174 4.550 0.000 0.000 0.340 4 Y C -0.461 175.370 175.900 -0.115 0.000 1.038 4 Y CA -0.905 57.153 58.100 -0.070 0.000 1.100 4 Y CB 1.751 40.150 38.460 -0.102 0.000 1.281 4 Y HN 0.350 nan 8.280 nan 0.000 0.488 5 L N 1.606 122.878 121.223 0.081 0.000 2.317 5 L HA 0.351 4.691 4.340 0.000 0.000 0.281 5 L C -0.959 175.917 176.870 0.010 0.000 1.024 5 L CA -0.703 54.126 54.840 -0.018 0.000 0.810 5 L CB 1.392 43.422 42.059 -0.048 0.000 1.240 5 L HN 0.590 nan 8.230 nan 0.000 0.427 6 D N 1.970 122.358 120.400 -0.020 0.000 2.479 6 D HA 0.379 5.019 4.640 0.000 0.000 0.218 6 D C -0.464 175.817 176.300 -0.031 0.000 1.131 6 D CA 0.345 54.323 54.000 -0.036 0.000 0.916 6 D CB 0.715 41.489 40.800 -0.042 0.000 1.022 6 D HN 0.512 nan 8.370 nan 0.000 0.515 7 T N -0.089 114.454 114.554 -0.018 0.000 2.733 7 T HA 0.379 4.729 4.350 0.000 0.000 0.312 7 T C -0.424 174.277 174.700 0.002 0.000 1.590 7 T CA -0.325 61.767 62.100 -0.012 0.000 1.005 7 T CB 0.626 69.488 68.868 -0.010 0.000 1.528 7 T HN 0.021 nan 8.240 nan 0.000 0.496 8 S N 0.520 116.222 115.700 0.002 0.000 2.937 8 S HA 0.280 4.750 4.470 0.000 0.000 0.252 8 S C -0.321 174.286 174.600 0.012 0.000 1.022 8 S CA -0.358 57.848 58.200 0.010 0.000 1.079 8 S CB 0.243 63.446 63.200 0.006 0.000 1.035 8 S HN 0.636 nan 8.310 nan 0.000 0.594 9 D N 2.370 122.776 120.400 0.011 0.000 2.483 9 D HA 0.252 4.892 4.640 0.000 0.000 0.220 9 D C 1.378 177.689 176.300 0.019 0.000 1.173 9 D CA -0.103 53.904 54.000 0.012 0.000 0.964 9 D CB 0.917 41.722 40.800 0.008 0.000 1.046 9 D HN 0.055 nan 8.370 nan 0.000 0.517 10 V N 3.551 123.478 119.914 0.022 0.000 2.282 10 V HA -0.284 3.836 4.120 0.000 0.000 0.249 10 V C 2.574 178.684 176.094 0.026 0.000 1.057 10 V CA 1.321 63.637 62.300 0.027 0.000 1.032 10 V CB -0.435 31.404 31.823 0.026 0.000 0.645 10 V HN 0.447 nan 8.190 nan 0.000 0.447 11 V N 0.196 120.123 119.914 0.021 0.000 2.332 11 V HA -0.285 3.835 4.120 0.000 0.000 0.248 11 V C 2.686 178.795 176.094 0.025 0.000 1.055 11 V CA 2.106 64.419 62.300 0.021 0.000 1.038 11 V CB -1.171 30.662 31.823 0.016 0.000 0.651 11 V HN 0.582 nan 8.190 nan 0.000 0.450 12 A N -0.378 122.457 122.820 0.025 0.000 1.898 12 A HA -0.144 4.176 4.320 0.000 0.000 0.216 12 A C 2.393 180.001 177.584 0.040 0.000 1.181 12 A CA 1.947 54.002 52.037 0.030 0.000 0.620 12 A CB -0.643 18.370 19.000 0.022 0.000 0.819 12 A HN 0.333 nan 8.150 nan 0.000 0.442 13 V N 0.368 120.304 119.914 0.037 0.000 2.343 13 V HA -0.288 3.833 4.120 0.000 0.000 0.247 13 V C 2.554 178.680 176.094 0.053 0.000 1.051 13 V CA 2.426 64.753 62.300 0.045 0.000 1.036 13 V CB -0.649 31.202 31.823 0.047 0.000 0.654 13 V HN 0.703 nan 8.190 nan 0.000 0.451 14 K N 0.189 120.615 120.400 0.043 0.000 2.026 14 K HA -0.194 4.126 4.320 0.000 0.000 0.208 14 K C 2.188 178.813 176.600 0.043 0.000 1.048 14 K CA 1.666 57.976 56.287 0.038 0.000 0.929 14 K CB -0.327 32.190 32.500 0.027 0.000 0.713 14 K HN 0.424 nan 8.250 nan 0.000 0.439 15 A N 1.249 124.095 122.820 0.044 0.000 1.873 15 A HA -0.093 4.227 4.320 0.000 0.000 0.215 15 A C 2.085 179.712 177.584 0.072 0.000 1.186 15 A CA 1.252 53.316 52.037 0.046 0.000 0.616 15 A CB -0.557 18.468 19.000 0.041 0.000 0.823 15 A HN 0.330 nan 8.150 nan 0.000 0.442 16 L N 0.728 122.017 121.223 0.110 0.000 2.291 16 L HA -0.102 4.238 4.340 0.000 0.000 0.214 16 L C 2.747 179.749 176.870 0.220 0.000 1.120 16 L CA 1.165 56.132 54.840 0.211 0.000 0.799 16 L CB -0.457 41.750 42.059 0.248 0.000 0.925 16 L HN 0.600 nan 8.230 nan 0.000 0.446 17 S N 0.112 115.889 115.700 0.129 0.000 2.447 17 S HA -0.230 4.240 4.470 0.000 0.000 0.233 17 S C 2.029 176.675 174.600 0.078 0.000 1.006 17 S CA 0.875 59.138 58.200 0.105 0.000 0.957 17 S CB -0.361 62.881 63.200 0.069 0.000 0.773 17 S HN 0.494 nan 8.310 nan 0.000 0.507 18 R N 0.528 121.062 120.500 0.056 0.000 2.200 18 R HA 0.266 4.606 4.340 0.000 0.000 0.208 18 R C 1.795 178.088 176.300 -0.011 0.000 1.033 18 R CA 0.764 56.875 56.100 0.019 0.000 1.000 18 R CB -0.139 30.166 30.300 0.008 0.000 0.906 18 R HN 0.509 nan 8.270 nan 0.000 0.462 19 I N -0.329 120.231 120.570 -0.016 0.000 2.499 19 I HA 0.078 4.248 4.170 0.000 0.000 0.243 19 I C 0.181 176.165 176.117 -0.223 0.000 1.085 19 I CA 0.104 61.305 61.300 -0.165 0.000 1.422 19 I CB 0.026 37.858 38.000 -0.279 0.000 1.165 19 I HN -0.091 nan 8.210 nan 0.000 0.440 20 F N 2.374 122.317 119.950 -0.012 0.000 2.371 20 F HA 0.277 4.804 4.527 0.000 0.000 0.329 20 F C -1.874 173.911 175.800 -0.025 0.000 1.107 20 F CA -2.355 55.634 58.000 -0.019 0.000 1.137 20 F CB -0.157 38.829 39.000 -0.023 0.000 1.214 20 F HN -0.104 nan 8.300 nan 0.000 0.536 21 P HA 0.198 nan 4.420 nan 0.000 0.232 21 P C -0.837 176.488 177.300 0.041 0.000 1.814 21 P CA 0.138 63.280 63.100 0.070 0.000 1.085 21 P CB -0.009 31.716 31.700 0.041 0.000 1.901 22 L N 1.722 122.969 121.223 0.040 0.000 2.397 22 L HA 0.315 4.655 4.340 0.000 0.000 0.271 22 L C 1.672 178.482 176.870 -0.100 0.000 1.148 22 L CA -0.409 54.407 54.840 -0.039 0.000 0.825 22 L CB 0.750 42.813 42.059 0.007 0.000 1.117 22 L HN 0.183 nan 8.230 nan 0.000 0.456 23 A N 2.062 124.709 122.820 -0.288 0.000 2.169 23 A HA 0.555 4.875 4.320 0.000 0.000 0.210 23 A C 0.874 178.399 177.584 -0.097 0.000 1.168 23 A CA 0.752 52.598 52.037 -0.318 0.000 0.813 23 A CB 0.122 18.696 19.000 -0.711 0.000 0.861 23 A HN 0.952 nan 8.150 nan 0.000 0.481 24 G N -2.208 106.586 108.800 -0.009 0.000 2.398 24 G HA2 0.391 4.351 3.960 0.000 0.000 0.251 24 G HA3 0.391 4.351 3.960 0.000 0.000 0.251 24 G C -1.636 173.529 174.900 0.442 0.000 1.277 24 G CA 0.069 45.371 45.100 0.338 0.000 0.927 24 G HN 0.645 nan 8.290 nan 0.000 0.477 25 V N 0.724 120.882 119.914 0.407 0.000 2.841 25 V HA 0.774 4.894 4.120 0.000 0.000 0.310 25 V C 0.201 176.396 176.094 0.168 0.000 1.090 25 V CA 0.009 62.455 62.300 0.242 0.000 0.930 25 V CB 1.806 33.712 31.823 0.139 0.000 1.014 25 V HN 1.468 nan 8.190 nan 0.000 0.425 26 T N 0.027 114.591 114.554 0.016 0.000 2.888 26 T HA 0.862 5.212 4.350 0.000 0.000 0.284 26 T C -0.250 174.427 174.700 -0.039 0.000 1.017 26 T CA -0.422 61.619 62.100 -0.099 0.000 1.022 26 T CB 1.866 70.496 68.868 -0.396 0.000 1.013 26 T HN 0.964 nan 8.240 nan 0.000 0.465 27 T N -0.242 114.305 114.554 -0.012 0.000 2.883 27 T HA 0.777 5.127 4.350 0.000 0.000 0.296 27 T C -0.989 173.702 174.700 -0.014 0.000 1.117 27 T CA -0.982 61.112 62.100 -0.011 0.000 1.006 27 T CB 1.755 70.630 68.868 0.012 0.000 1.191 27 T HN 1.009 nan 8.240 nan 0.000 0.508 28 N N -0.591 118.098 118.700 -0.019 0.000 2.647 28 N HA 0.578 5.318 4.740 0.000 0.000 0.266 28 N C -2.705 172.803 175.510 -0.003 0.000 1.373 28 N CA -2.086 50.959 53.050 -0.007 0.000 0.807 28 N CB 0.790 39.260 38.487 -0.028 0.000 1.513 28 N HN 0.245 nan 8.380 nan 0.000 0.505 29 P HA -0.127 nan 4.420 nan 0.000 0.216 29 P C 0.781 178.080 177.300 -0.001 0.000 1.153 29 P CA 1.724 64.829 63.100 0.009 0.000 0.858 29 P CB 0.147 31.858 31.700 0.019 0.000 0.789 30 S N -1.107 114.587 115.700 -0.011 0.000 2.387 30 S HA -0.063 4.407 4.470 0.000 0.000 0.226 30 S C 1.885 176.471 174.600 -0.023 0.000 1.026 30 S CA 0.883 59.072 58.200 -0.019 0.000 0.972 30 S CB -0.957 62.224 63.200 -0.031 0.000 0.814 30 S HN 0.113 nan 8.310 nan 0.000 0.477 31 I N 1.452 122.004 120.570 -0.030 0.000 2.226 31 I HA -0.169 4.001 4.170 0.000 0.000 0.245 31 I C 1.959 178.068 176.117 -0.014 0.000 1.100 31 I CA 0.913 62.196 61.300 -0.027 0.000 1.374 31 I CB -0.333 37.646 38.000 -0.034 0.000 1.057 31 I HN 0.261 nan 8.210 nan 0.000 0.413 32 I N 1.076 121.641 120.570 -0.008 0.000 2.163 32 I HA -0.245 3.925 4.170 0.000 0.000 0.240 32 I C 2.921 179.037 176.117 -0.001 0.000 1.081 32 I CA 1.704 63.003 61.300 -0.001 0.000 1.353 32 I CB -1.564 36.438 38.000 0.003 0.000 1.054 32 I HN 0.166 nan 8.210 nan 0.000 0.407 33 A N 1.045 123.864 122.820 -0.002 0.000 1.917 33 A HA -0.201 4.119 4.320 0.000 0.000 0.219 33 A C 2.551 180.133 177.584 -0.003 0.000 1.182 33 A CA 2.327 54.363 52.037 -0.002 0.000 0.633 33 A CB -0.859 18.140 19.000 -0.002 0.000 0.819 33 A HN 0.449 nan 8.150 nan 0.000 0.448 34 A N -0.721 122.095 122.820 -0.007 0.000 1.972 34 A HA 0.131 4.451 4.320 0.000 0.000 0.219 34 A C 2.338 179.920 177.584 -0.004 0.000 1.169 34 A CA 1.824 53.856 52.037 -0.007 0.000 0.635 34 A CB -1.227 17.766 19.000 -0.012 0.000 0.810 34 A HN 0.794 nan 8.150 nan 0.000 0.446 35 G N -1.499 107.300 108.800 -0.003 0.000 2.484 35 G HA2 0.015 3.975 3.960 0.000 0.000 0.218 35 G HA3 0.015 3.975 3.960 0.000 0.000 0.218 35 G C 0.965 175.866 174.900 0.002 0.000 1.130 35 G CA 0.986 46.086 45.100 0.001 0.000 0.784 35 G HN 0.579 nan 8.290 nan 0.000 0.543 36 K N -1.781 118.620 120.400 0.002 0.000 3.606 36 K HA -0.191 4.129 4.320 0.000 0.000 0.289 36 K C 0.314 176.917 176.600 0.004 0.000 1.221 36 K CA 1.454 57.743 56.287 0.002 0.000 1.028 36 K CB -0.901 31.600 32.500 0.002 0.000 1.299 36 K HN 0.388 nan 8.250 nan 0.000 0.454 37 K N 2.070 122.473 120.400 0.005 0.000 2.172 37 K HA 0.249 4.569 4.320 0.000 0.000 0.276 37 K C -2.270 174.335 176.600 0.007 0.000 1.013 37 K CA -1.830 54.461 56.287 0.007 0.000 0.913 37 K CB 0.857 33.363 32.500 0.009 0.000 1.055 37 K HN -0.058 nan 8.250 nan 0.000 0.461 38 P HA 0.004 nan 4.420 nan 0.000 0.272 38 P C 0.589 177.894 177.300 0.008 0.000 1.240 38 P CA -0.195 62.909 63.100 0.007 0.000 0.791 38 P CB 0.732 32.436 31.700 0.006 0.000 0.978 39 L N 0.742 121.969 121.223 0.007 0.000 2.012 39 L HA -0.224 4.116 4.340 0.000 0.000 0.210 39 L C 2.109 178.984 176.870 0.008 0.000 1.073 39 L CA 2.290 57.135 54.840 0.007 0.000 0.748 39 L CB -1.100 40.962 42.059 0.004 0.000 0.891 39 L HN 0.457 nan 8.230 nan 0.000 0.431 40 D N -0.843 119.562 120.400 0.007 0.000 2.351 40 D HA -0.122 4.518 4.640 0.000 0.000 0.216 40 D C 1.726 178.034 176.300 0.013 0.000 0.968 40 D CA 0.855 54.861 54.000 0.009 0.000 0.899 40 D CB -0.269 40.535 40.800 0.007 0.000 0.907 40 D HN 0.212 nan 8.370 nan 0.000 0.514 41 V N -0.085 119.837 119.914 0.014 0.000 2.627 41 V HA -0.076 4.045 4.120 0.000 0.000 0.239 41 V C 2.625 178.731 176.094 0.021 0.000 1.077 41 V CA 0.765 63.075 62.300 0.016 0.000 1.103 41 V CB 0.194 32.025 31.823 0.013 0.000 0.802 41 V HN 0.115 nan 8.190 nan 0.000 0.482 42 V N 0.319 120.244 119.914 0.019 0.000 2.358 42 V HA -0.208 3.912 4.120 0.000 0.000 0.246 42 V C 2.366 178.480 176.094 0.032 0.000 1.047 42 V CA 1.668 63.982 62.300 0.024 0.000 1.035 42 V CB -0.826 31.008 31.823 0.019 0.000 0.658 42 V HN 0.393 nan 8.190 nan 0.000 0.452 43 L N -0.053 121.186 121.223 0.027 0.000 2.013 43 L HA -0.146 4.194 4.340 0.000 0.000 0.212 43 L C 0.216 177.120 176.870 0.056 0.000 1.073 43 L CA 2.065 56.922 54.840 0.028 0.000 0.753 43 L CB -1.931 40.130 42.059 0.004 0.000 0.890 43 L HN 0.361 nan 8.230 nan 0.000 0.432 44 P HA -0.163 nan 4.420 nan 0.000 0.217 44 P C 1.502 178.860 177.300 0.097 0.000 1.150 44 P CA 1.188 64.345 63.100 0.095 0.000 0.832 44 P CB 0.016 31.755 31.700 0.064 0.000 0.787 45 Q N -0.785 119.053 119.800 0.063 0.000 2.124 45 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 45 Q C 2.146 178.185 176.000 0.065 0.000 0.977 45 Q CA 1.136 56.970 55.803 0.051 0.000 0.850 45 Q CB -0.687 28.072 28.738 0.036 0.000 0.901 45 Q HN 0.302 nan 8.270 nan 0.000 0.429 46 L N -0.452 120.818 121.223 0.079 0.000 2.056 46 L HA -0.198 4.142 4.340 0.000 0.000 0.207 46 L C 2.509 179.465 176.870 0.143 0.000 1.078 46 L CA 1.234 56.128 54.840 0.090 0.000 0.749 46 L CB -0.568 41.538 42.059 0.079 0.000 0.901 46 L HN 0.392 nan 8.230 nan 0.000 0.433 47 H N -0.101 118.985 119.070 0.028 0.000 2.353 47 H HA -0.229 4.327 4.556 0.000 0.000 0.300 47 H C 2.284 177.627 175.328 0.025 0.000 1.090 47 H CA 1.675 57.740 56.048 0.027 0.000 1.327 47 H CB 0.406 30.179 29.762 0.018 0.000 1.383 47 H HN 0.383 nan 8.280 nan 0.000 0.508 48 E N 0.308 120.532 120.200 0.041 0.000 2.072 48 E HA -0.123 4.227 4.350 0.000 0.000 0.191 48 E C 2.258 178.853 176.600 -0.008 0.000 0.985 48 E CA 0.751 57.128 56.400 -0.038 0.000 0.801 48 E CB -0.107 29.587 29.700 -0.011 0.000 0.750 48 E HN 0.517 nan 8.360 nan 0.000 0.452 49 A N 0.736 123.573 122.820 0.030 0.000 2.070 49 A HA -0.094 4.226 4.320 0.000 0.000 0.220 49 A C 1.894 179.501 177.584 0.038 0.000 1.159 49 A CA 0.947 53.004 52.037 0.033 0.000 0.656 49 A CB -0.184 18.843 19.000 0.044 0.000 0.800 49 A HN 0.291 nan 8.150 nan 0.000 0.453 50 M N -0.963 118.667 119.600 0.050 0.000 2.530 50 M HA 0.160 4.640 4.480 0.000 0.000 0.231 50 M C 1.290 177.601 176.300 0.020 0.000 1.180 50 M CA 0.715 56.051 55.300 0.061 0.000 0.985 50 M CB -0.697 31.977 32.600 0.124 0.000 1.623 50 M HN 0.678 nan 8.290 nan 0.000 0.475 51 G N 0.709 109.498 108.800 -0.017 0.000 2.160 51 G HA2 -0.251 3.710 3.960 0.000 0.000 0.251 51 G HA3 -0.251 3.710 3.960 0.000 0.000 0.251 51 G C 0.931 175.770 174.900 -0.101 0.000 1.008 51 G CA 0.432 45.507 45.100 -0.042 0.000 0.724 51 G HN 0.823 nan 8.290 nan 0.000 0.514 52 G N -1.947 106.724 108.800 -0.215 0.000 2.155 52 G HA2 -0.221 3.739 3.960 0.000 0.000 0.257 52 G HA3 -0.221 3.739 3.960 0.000 0.000 0.257 52 G C 0.249 174.977 174.900 -0.287 0.000 0.983 52 G CA 1.557 46.367 45.100 -0.483 0.000 0.676 52 G HN 1.177 nan 8.290 nan 0.000 0.528 53 Q N -1.298 118.482 119.800 -0.033 0.000 2.633 53 Q HA 0.662 5.002 4.340 0.000 0.000 0.292 53 Q C 0.557 176.669 176.000 0.186 0.000 1.089 53 Q CA -0.420 55.447 55.803 0.108 0.000 0.811 53 Q CB 2.083 30.854 28.738 0.055 0.000 1.472 53 Q HN 1.602 nan 8.270 nan 0.000 0.464 54 G N 0.816 109.707 108.800 0.151 0.000 2.728 54 G HA2 -0.217 3.743 3.960 0.000 0.000 0.294 54 G HA3 -0.217 3.743 3.960 0.000 0.000 0.294 54 G C -1.221 173.770 174.900 0.151 0.000 1.342 54 G CA -0.329 44.862 45.100 0.151 0.000 0.866 54 G HN 0.597 nan 8.290 nan 0.000 0.534 55 R N -0.835 119.786 120.500 0.202 0.000 2.589 55 R HA 0.791 5.131 4.340 0.000 0.000 0.293 55 R C -0.355 176.003 176.300 0.095 0.000 0.963 55 R CA -0.914 55.250 56.100 0.107 0.000 0.905 55 R CB 0.922 31.321 30.300 0.165 0.000 1.144 55 R HN 0.583 nan 8.270 nan 0.000 0.459 56 L N 3.868 125.002 121.223 -0.148 0.000 2.333 56 L HA 0.610 4.950 4.340 0.000 0.000 0.269 56 L C -1.183 175.507 176.870 -0.300 0.000 1.010 56 L CA -0.915 53.875 54.840 -0.082 0.000 0.818 56 L CB 1.705 43.702 42.059 -0.104 0.000 1.306 56 L HN 0.584 nan 8.230 nan 0.000 0.430 57 F N 1.028 120.885 119.950 -0.155 0.000 2.556 57 F HA 0.766 5.293 4.527 0.000 0.000 0.314 57 F C 0.082 175.818 175.800 -0.106 0.000 1.106 57 F CA -0.598 57.303 58.000 -0.165 0.000 0.911 57 F CB 2.123 40.968 39.000 -0.260 0.000 1.190 57 F HN 0.395 nan 8.300 nan 0.000 0.448 58 A N 2.611 125.479 122.820 0.080 0.000 2.515 58 A HA 0.713 5.034 4.320 0.000 0.000 0.298 58 A C -1.455 176.155 177.584 0.044 0.000 1.059 58 A CA -0.750 51.313 52.037 0.044 0.000 0.698 58 A CB 1.969 20.974 19.000 0.010 0.000 1.289 58 A HN 0.721 nan 8.150 nan 0.000 0.404 59 Q N 0.761 120.583 119.800 0.038 0.000 2.245 59 Q HA 0.584 4.924 4.340 0.000 0.000 0.256 59 Q C -0.073 175.944 176.000 0.027 0.000 0.942 59 Q CA -0.765 55.061 55.803 0.039 0.000 0.896 59 Q CB 1.592 30.357 28.738 0.045 0.000 1.272 59 Q HN 1.008 nan 8.270 nan 0.000 0.442 60 V N 1.519 121.449 119.914 0.026 0.000 3.185 60 V HA 0.182 4.302 4.120 0.000 0.000 0.305 60 V C 0.388 176.494 176.094 0.020 0.000 1.090 60 V CA -0.329 61.982 62.300 0.019 0.000 1.107 60 V CB 0.943 32.776 31.823 0.016 0.000 1.061 60 V HN 0.960 nan 8.190 nan 0.000 0.480 61 M N 1.056 120.665 119.600 0.015 0.000 2.296 61 M HA 0.430 4.911 4.480 0.000 0.000 0.291 61 M C 0.950 177.256 176.300 0.011 0.000 1.013 61 M CA 0.287 55.595 55.300 0.014 0.000 1.089 61 M CB -0.181 32.426 32.600 0.012 0.000 1.677 61 M HN 0.929 nan 8.290 nan 0.000 0.584 62 A N 0.494 123.319 122.820 0.009 0.000 2.448 62 A HA 0.246 4.566 4.320 0.000 0.000 0.239 62 A C 1.286 178.873 177.584 0.006 0.000 1.080 62 A CA 0.749 52.789 52.037 0.006 0.000 0.779 62 A CB 0.111 19.114 19.000 0.005 0.000 1.026 62 A HN 0.331 nan 8.150 nan 0.000 0.499 63 T N -0.482 114.074 114.554 0.003 0.000 3.001 63 T HA 0.193 4.543 4.350 0.000 0.000 0.251 63 T C 0.728 175.428 174.700 0.000 0.000 1.040 63 T CA 1.041 63.142 62.100 0.002 0.000 0.985 63 T CB -0.540 68.328 68.868 -0.000 0.000 1.011 63 T HN 1.063 nan 8.240 nan 0.000 0.509 64 T N -1.368 113.186 114.554 0.000 0.000 2.925 64 T HA 0.777 5.127 4.350 0.000 0.000 0.285 64 T C 1.562 176.262 174.700 0.001 0.000 1.021 64 T CA -0.211 61.888 62.100 -0.000 0.000 1.042 64 T CB 1.581 70.448 68.868 -0.001 0.000 1.037 64 T HN -0.040 nan 8.240 nan 0.000 0.481 65 A N 0.807 123.627 122.820 0.000 0.000 1.883 65 A HA -0.124 4.196 4.320 0.000 0.000 0.217 65 A C 2.217 179.802 177.584 0.001 0.000 1.186 65 A CA 2.028 54.065 52.037 0.001 0.000 0.624 65 A CB -1.154 17.846 19.000 0.000 0.000 0.822 65 A HN 1.047 nan 8.150 nan 0.000 0.444 66 E N -0.549 119.652 120.200 0.001 0.000 2.085 66 E HA -0.150 4.200 4.350 0.000 0.000 0.194 66 E C 2.072 178.672 176.600 0.001 0.000 0.994 66 E CA 1.230 57.630 56.400 0.000 0.000 0.801 66 E CB -0.480 29.220 29.700 -0.000 0.000 0.743 66 E HN 0.507 nan 8.360 nan 0.000 0.453 67 G N 0.755 109.556 108.800 0.001 0.000 2.422 67 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 67 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 67 G C 1.574 176.476 174.900 0.003 0.000 1.146 67 G CA 0.884 45.985 45.100 0.002 0.000 0.769 67 G HN 0.206 nan 8.290 nan 0.000 0.547 68 M N 0.037 119.639 119.600 0.004 0.000 2.175 68 M HA -0.025 4.455 4.480 0.000 0.000 0.264 68 M C 2.642 178.945 176.300 0.005 0.000 1.063 68 M CA 0.792 56.095 55.300 0.006 0.000 1.119 68 M CB -0.228 32.377 32.600 0.007 0.000 1.377 68 M HN 0.093 nan 8.290 nan 0.000 0.415 69 V N 0.974 120.890 119.914 0.003 0.000 2.407 69 V HA -0.251 3.869 4.120 0.000 0.000 0.248 69 V C 1.998 178.092 176.094 0.001 0.000 1.055 69 V CA 1.613 63.914 62.300 0.002 0.000 1.049 69 V CB -0.877 30.947 31.823 0.001 0.000 0.662 69 V HN 0.479 nan 8.190 nan 0.000 0.455 70 N N 0.285 118.986 118.700 0.001 0.000 2.188 70 N HA -0.152 4.588 4.740 0.000 0.000 0.184 70 N C 1.547 177.057 175.510 -0.000 0.000 1.018 70 N CA 1.544 54.594 53.050 0.000 0.000 0.858 70 N CB -0.376 38.112 38.487 0.000 0.000 0.989 70 N HN 0.460 nan 8.380 nan 0.000 0.426 71 D N 0.841 121.242 120.400 0.001 0.000 2.144 71 D HA -0.023 4.618 4.640 0.000 0.000 0.199 71 D C 1.844 178.144 176.300 -0.001 0.000 0.984 71 D CA 0.968 54.969 54.000 0.002 0.000 0.834 71 D CB -0.262 40.541 40.800 0.005 0.000 0.955 71 D HN 0.217 nan 8.370 nan 0.000 0.465 72 A N 0.467 123.286 122.820 -0.001 0.000 1.902 72 A HA -0.137 4.183 4.320 0.000 0.000 0.217 72 A C 2.324 179.903 177.584 -0.009 0.000 1.181 72 A CA 0.978 53.013 52.037 -0.004 0.000 0.623 72 A CB -0.795 18.203 19.000 -0.002 0.000 0.818 72 A HN 0.230 nan 8.150 nan 0.000 0.443 73 L N -0.776 120.443 121.223 -0.006 0.000 2.083 73 L HA -0.219 4.121 4.340 0.000 0.000 0.209 73 L C 2.580 179.445 176.870 -0.008 0.000 1.083 73 L CA 1.768 56.603 54.840 -0.008 0.000 0.752 73 L CB -0.480 41.576 42.059 -0.005 0.000 0.899 73 L HN 0.375 nan 8.230 nan 0.000 0.433 74 K N 0.168 120.564 120.400 -0.006 0.000 2.057 74 K HA -0.136 4.184 4.320 0.000 0.000 0.207 74 K C 2.108 178.702 176.600 -0.009 0.000 1.049 74 K CA 1.136 57.420 56.287 -0.006 0.000 0.931 74 K CB -0.204 32.294 32.500 -0.003 0.000 0.714 74 K HN 0.239 nan 8.250 nan 0.000 0.440 75 L N 0.711 121.927 121.223 -0.012 0.000 2.056 75 L HA -0.141 4.199 4.340 0.000 0.000 0.207 75 L C 2.440 179.292 176.870 -0.030 0.000 1.078 75 L CA 0.954 55.782 54.840 -0.019 0.000 0.749 75 L CB -0.317 41.729 42.059 -0.020 0.000 0.901 75 L HN 0.116 nan 8.230 nan 0.000 0.433 76 R N 0.018 120.500 120.500 -0.029 0.000 2.148 76 R HA -0.081 4.259 4.340 0.000 0.000 0.227 76 R C 2.465 178.750 176.300 -0.026 0.000 1.103 76 R CA 1.453 57.532 56.100 -0.035 0.000 0.983 76 R CB -0.675 29.608 30.300 -0.029 0.000 0.874 76 R HN 0.502 nan 8.270 nan 0.000 0.451 77 S N 0.024 115.714 115.700 -0.017 0.000 2.453 77 S HA 0.017 4.487 4.470 0.000 0.000 0.231 77 S C 2.004 176.599 174.600 -0.009 0.000 1.005 77 S CA 0.458 58.652 58.200 -0.010 0.000 0.949 77 S CB -0.183 63.013 63.200 -0.006 0.000 0.774 77 S HN 0.201 nan 8.310 nan 0.000 0.510 78 I N 0.567 121.129 120.570 -0.014 0.000 2.429 78 I HA 0.198 4.368 4.170 0.000 0.000 0.247 78 I C 0.106 176.212 176.117 -0.018 0.000 1.099 78 I CA 0.613 61.907 61.300 -0.010 0.000 1.422 78 I CB 0.152 38.146 38.000 -0.011 0.000 1.112 78 I HN 0.262 nan 8.210 nan 0.000 0.430 79 I N 1.272 121.815 120.570 -0.045 0.000 2.476 79 I HA 0.244 4.414 4.170 0.000 0.000 0.281 79 I C 1.111 177.179 176.117 -0.083 0.000 1.040 79 I CA -0.387 60.862 61.300 -0.084 0.000 1.094 79 I CB 1.030 38.940 38.000 -0.149 0.000 1.219 79 I HN -0.001 nan 8.210 nan 0.000 0.450 80 A N 5.324 128.110 122.820 -0.056 0.000 1.958 80 A HA -0.206 4.114 4.320 0.000 0.000 0.221 80 A C 1.223 178.771 177.584 -0.060 0.000 1.178 80 A CA 2.338 54.349 52.037 -0.043 0.000 0.642 80 A CB -0.413 18.577 19.000 -0.017 0.000 0.816 80 A HN 0.773 nan 8.150 nan 0.000 0.453 81 D N -1.614 118.733 120.400 -0.090 0.000 2.463 81 D HA 0.250 4.890 4.640 0.000 0.000 0.224 81 D C 0.210 176.418 176.300 -0.154 0.000 1.174 81 D CA -0.507 53.435 54.000 -0.097 0.000 0.829 81 D CB -0.746 40.010 40.800 -0.074 0.000 0.993 81 D HN 0.464 nan 8.370 nan 0.000 0.497 82 I N 0.630 121.100 120.570 -0.166 0.000 2.754 82 I HA 0.048 4.218 4.170 0.000 0.000 0.285 82 I C -0.328 175.646 176.117 -0.238 0.000 1.166 82 I CA -0.396 60.772 61.300 -0.219 0.000 1.417 82 I CB 1.063 38.966 38.000 -0.162 0.000 1.382 82 I HN -0.226 nan 8.210 nan 0.000 0.588 83 V N 7.816 127.485 119.914 -0.408 0.000 2.407 83 V HA 0.188 4.308 4.120 0.000 0.000 0.278 83 V C -0.067 175.923 176.094 -0.173 0.000 1.037 83 V CA -0.597 61.479 62.300 -0.374 0.000 0.900 83 V CB 1.307 32.626 31.823 -0.839 0.000 0.983 83 V HN 0.415 nan 8.190 nan 0.000 0.459 84 V N 6.078 125.962 119.914 -0.050 0.000 2.406 84 V HA 0.275 4.395 4.120 0.000 0.000 0.272 84 V C 0.354 176.487 176.094 0.065 0.000 1.043 84 V CA -0.779 61.525 62.300 0.008 0.000 0.915 84 V CB 0.922 32.746 31.823 0.002 0.000 0.988 84 V HN 0.802 nan 8.190 nan 0.000 0.466 85 K N 4.009 124.458 120.400 0.083 0.000 2.258 85 K HA 0.596 4.916 4.320 0.000 0.000 0.284 85 K C -0.933 175.703 176.600 0.059 0.000 1.051 85 K CA -0.385 55.957 56.287 0.091 0.000 0.923 85 K CB 1.563 34.117 32.500 0.090 0.000 1.046 85 K HN 0.461 nan 8.250 nan 0.000 0.474 86 V N 5.367 125.312 119.914 0.052 0.000 2.487 86 V HA 0.273 4.393 4.120 0.000 0.000 0.298 86 V C -2.167 173.941 176.094 0.024 0.000 1.028 86 V CA -2.292 60.029 62.300 0.035 0.000 0.860 86 V CB 1.553 33.394 31.823 0.030 0.000 0.991 86 V HN 0.735 nan 8.190 nan 0.000 0.427 87 P HA 0.072 nan 4.420 nan 0.000 0.268 87 P C -0.181 177.115 177.300 -0.007 0.000 1.204 87 P CA 0.121 63.222 63.100 0.003 0.000 0.768 87 P CB 1.073 32.781 31.700 0.014 0.000 0.842 88 V N 4.287 124.188 119.914 -0.023 0.000 2.149 88 V HA 0.085 4.205 4.120 0.000 0.000 0.245 88 V C 1.283 177.366 176.094 -0.018 0.000 1.349 88 V CA 0.388 62.677 62.300 -0.018 0.000 1.289 88 V CB -1.264 30.546 31.823 -0.022 0.000 1.401 88 V HN 0.722 nan 8.190 nan 0.000 0.501 89 T N 0.333 114.879 114.554 -0.014 0.000 2.841 89 T HA 0.724 5.074 4.350 0.000 0.000 0.276 89 T C 1.356 176.049 174.700 -0.012 0.000 1.003 89 T CA -0.029 62.061 62.100 -0.016 0.000 0.995 89 T CB 1.974 70.833 68.868 -0.015 0.000 1.260 89 T HN 0.278 nan 8.240 nan 0.000 0.581 90 A N 0.332 123.145 122.820 -0.013 0.000 1.877 90 A HA -0.064 4.256 4.320 0.000 0.000 0.216 90 A C 2.216 179.796 177.584 -0.007 0.000 1.186 90 A CA 1.320 53.351 52.037 -0.010 0.000 0.620 90 A CB -0.969 18.024 19.000 -0.012 0.000 0.822 90 A HN 0.834 nan 8.150 nan 0.000 0.443 91 E N -0.421 119.775 120.200 -0.007 0.000 2.150 91 E HA -0.090 4.260 4.350 0.000 0.000 0.193 91 E C 2.150 178.749 176.600 -0.001 0.000 0.985 91 E CA 0.985 57.382 56.400 -0.004 0.000 0.814 91 E CB -0.693 29.005 29.700 -0.003 0.000 0.752 91 E HN 0.584 nan 8.360 nan 0.000 0.466 92 G N 1.101 109.901 108.800 -0.001 0.000 2.418 92 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 92 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 92 G C 1.574 176.476 174.900 0.003 0.000 1.158 92 G CA 0.337 45.438 45.100 0.002 0.000 0.771 92 G HN 0.157 nan 8.290 nan 0.000 0.545 93 L N 1.385 122.608 121.223 -0.000 0.000 2.017 93 L HA 0.072 4.412 4.340 0.000 0.000 0.208 93 L C 3.254 180.125 176.870 0.001 0.000 1.073 93 L CA 1.745 56.585 54.840 0.000 0.000 0.745 93 L CB -0.993 41.063 42.059 -0.003 0.000 0.894 93 L HN 0.288 nan 8.230 nan 0.000 0.432 94 A N -1.016 121.803 122.820 -0.001 0.000 1.902 94 A HA -0.152 4.168 4.320 0.000 0.000 0.217 94 A C 2.457 180.042 177.584 0.002 0.000 1.181 94 A CA 1.832 53.869 52.037 -0.000 0.000 0.623 94 A CB -0.896 18.102 19.000 -0.002 0.000 0.818 94 A HN 0.431 nan 8.150 nan 0.000 0.443 95 A N -0.107 122.715 122.820 0.003 0.000 1.898 95 A HA -0.062 4.259 4.320 0.000 0.000 0.216 95 A C 2.106 179.695 177.584 0.008 0.000 1.181 95 A CA 1.459 53.499 52.037 0.005 0.000 0.620 95 A CB -0.591 18.413 19.000 0.007 0.000 0.819 95 A HN 0.493 nan 8.150 nan 0.000 0.442 96 I N -0.287 120.289 120.570 0.010 0.000 2.286 96 I HA -0.285 3.885 4.170 0.000 0.000 0.248 96 I C 2.381 178.504 176.117 0.010 0.000 1.115 96 I CA 1.462 62.771 61.300 0.014 0.000 1.392 96 I CB -0.238 37.772 38.000 0.017 0.000 1.065 96 I HN 0.314 nan 8.210 nan 0.000 0.418 97 K N 0.371 120.775 120.400 0.006 0.000 2.057 97 K HA -0.132 4.188 4.320 0.000 0.000 0.206 97 K C 2.123 178.725 176.600 0.003 0.000 1.050 97 K CA 1.391 57.680 56.287 0.004 0.000 0.935 97 K CB -0.195 32.305 32.500 0.001 0.000 0.715 97 K HN 0.324 nan 8.250 nan 0.000 0.439 98 M N 0.787 120.388 119.600 0.003 0.000 2.175 98 M HA -0.119 4.361 4.480 0.000 0.000 0.264 98 M C 2.135 178.436 176.300 0.003 0.000 1.063 98 M CA 1.413 56.715 55.300 0.002 0.000 1.119 98 M CB -0.252 32.349 32.600 0.002 0.000 1.377 98 M HN 0.064 nan 8.290 nan 0.000 0.415 99 L N -0.383 120.843 121.223 0.005 0.000 2.201 99 L HA -0.173 4.167 4.340 0.000 0.000 0.212 99 L C 2.469 179.342 176.870 0.005 0.000 1.105 99 L CA 0.774 55.617 54.840 0.005 0.000 0.775 99 L CB -0.521 41.543 42.059 0.009 0.000 0.913 99 L HN 0.191 nan 8.230 nan 0.000 0.440 100 K N 0.816 121.219 120.400 0.006 0.000 2.025 100 K HA -0.107 4.213 4.320 0.000 0.000 0.207 100 K C 2.075 178.676 176.600 0.002 0.000 1.049 100 K CA 1.546 57.836 56.287 0.005 0.000 0.933 100 K CB -0.328 32.175 32.500 0.005 0.000 0.714 100 K HN 0.195 nan 8.250 nan 0.000 0.438 101 A N 0.664 123.485 122.820 0.002 0.000 1.972 101 A HA -0.130 4.190 4.320 0.000 0.000 0.219 101 A C 1.607 179.191 177.584 0.000 0.000 1.169 101 A CA 1.670 53.707 52.037 0.000 0.000 0.635 101 A CB -0.401 18.599 19.000 0.000 0.000 0.810 101 A HN 0.479 nan 8.150 nan 0.000 0.446 102 E N -1.292 118.909 120.200 0.000 0.000 2.489 102 E HA 0.245 4.596 4.350 0.000 0.000 0.193 102 E C 1.018 177.617 176.600 -0.002 0.000 1.057 102 E CA 0.189 56.589 56.400 -0.001 0.000 0.866 102 E CB -0.156 29.543 29.700 -0.001 0.000 0.916 102 E HN 0.709 nan 8.360 nan 0.000 0.500 103 G N 1.970 110.770 108.800 -0.001 0.000 2.179 103 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 103 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 103 G C 0.185 175.083 174.900 -0.003 0.000 1.010 103 G CA 0.132 45.231 45.100 -0.001 0.000 0.736 103 G HN 0.266 nan 8.290 nan 0.000 0.513 104 I N 2.539 123.108 120.570 -0.002 0.000 2.312 104 I HA 0.271 4.441 4.170 0.000 0.000 0.290 104 I C -1.504 174.614 176.117 0.001 0.000 1.008 104 I CA -2.389 58.907 61.300 -0.006 0.000 1.226 104 I CB 1.516 39.511 38.000 -0.008 0.000 1.371 104 I HN -0.065 nan 8.210 nan 0.000 0.468 105 P HA 0.070 nan 4.420 nan 0.000 0.268 105 P C -0.516 176.808 177.300 0.040 0.000 1.204 105 P CA 0.060 63.174 63.100 0.024 0.000 0.768 105 P CB 0.755 32.467 31.700 0.020 0.000 0.842 106 T N 0.698 115.302 114.554 0.083 0.000 2.916 106 T HA 0.683 5.033 4.350 0.000 0.000 0.292 106 T C -0.700 174.117 174.700 0.196 0.000 1.064 106 T CA -0.987 61.175 62.100 0.105 0.000 1.011 106 T CB 1.635 70.544 68.868 0.068 0.000 1.152 106 T HN 0.410 nan 8.240 nan 0.000 0.510 107 L N 1.109 122.449 121.223 0.196 0.000 2.381 107 L HA 0.778 5.118 4.340 0.000 0.000 0.274 107 L C 0.118 177.063 176.870 0.124 0.000 0.988 107 L CA -0.722 54.257 54.840 0.233 0.000 0.824 107 L CB 1.427 43.644 42.059 0.263 0.000 1.263 107 L HN 1.040 nan 8.230 nan 0.000 0.410 108 G N 2.594 111.452 108.800 0.096 0.000 2.356 108 G HA2 0.406 4.366 3.960 0.000 0.000 0.300 108 G HA3 0.406 4.366 3.960 0.000 0.000 0.300 108 G C -0.290 174.615 174.900 0.007 0.000 1.107 108 G CA -0.060 45.065 45.100 0.042 0.000 0.960 108 G HN 0.592 nan 8.290 nan 0.000 0.418 109 T N 0.964 115.510 114.554 -0.012 0.000 2.889 109 T HA 0.531 4.881 4.350 0.000 0.000 0.278 109 T C 1.017 175.590 174.700 -0.212 0.000 0.995 109 T CA 0.832 62.892 62.100 -0.067 0.000 0.966 109 T CB 0.740 69.632 68.868 0.039 0.000 1.237 109 T HN 1.943 nan 8.240 nan 0.000 0.591 110 A N 0.545 123.014 122.820 -0.585 0.000 2.791 110 A HA -0.091 4.229 4.320 0.000 0.000 0.292 110 A C 0.194 177.513 177.584 -0.443 0.000 1.487 110 A CA 0.612 52.148 52.037 -0.835 0.000 0.760 110 A CB -2.427 16.469 19.000 -0.174 0.000 1.031 110 A HN 0.736 nan 8.150 nan 0.000 0.503 111 V N 0.241 119.828 119.914 -0.544 0.000 2.385 111 V HA 0.370 4.490 4.120 0.000 0.000 0.269 111 V C 0.823 176.772 176.094 -0.241 0.000 1.043 111 V CA 0.306 62.471 62.300 -0.225 0.000 0.906 111 V CB 0.723 32.451 31.823 -0.159 0.000 0.995 111 V HN 0.505 nan 8.190 nan 0.000 0.467 112 Y N 2.984 123.187 120.300 -0.162 0.000 2.481 112 Y HA 0.544 5.094 4.550 0.000 0.000 0.247 112 Y C 1.194 177.064 175.900 -0.050 0.000 1.151 112 Y CA -0.016 58.030 58.100 -0.090 0.000 1.238 112 Y CB 1.089 39.508 38.460 -0.069 0.000 1.179 112 Y HN 0.667 nan 8.280 nan 0.000 0.524 113 G N -1.332 107.513 108.800 0.075 0.000 2.696 113 G HA2 0.517 4.478 3.960 0.000 0.000 0.295 113 G HA3 0.517 4.478 3.960 0.000 0.000 0.295 113 G C 0.294 175.207 174.900 0.022 0.000 1.398 113 G CA -0.152 44.975 45.100 0.046 0.000 0.920 113 G HN 0.069 nan 8.290 nan 0.000 0.492 114 A N 0.886 123.720 122.820 0.024 0.000 1.873 114 A HA 0.262 4.582 4.320 0.000 0.000 0.215 114 A C 2.709 180.306 177.584 0.022 0.000 1.186 114 A CA 2.675 54.728 52.037 0.025 0.000 0.616 114 A CB -0.743 18.277 19.000 0.034 0.000 0.823 114 A HN 1.588 nan 8.150 nan 0.000 0.442 115 A N -0.690 122.141 122.820 0.018 0.000 1.933 115 A HA -0.220 4.100 4.320 0.000 0.000 0.218 115 A C 2.222 179.808 177.584 0.004 0.000 1.175 115 A CA 1.804 53.847 52.037 0.009 0.000 0.628 115 A CB -0.607 18.394 19.000 0.002 0.000 0.814 115 A HN 0.689 nan 8.150 nan 0.000 0.444 116 Q N -0.396 119.407 119.800 0.005 0.000 2.061 116 Q HA -0.143 4.198 4.340 0.000 0.000 0.204 116 Q C 2.053 178.052 176.000 -0.001 0.000 0.984 116 Q CA 1.925 57.728 55.803 0.000 0.000 0.846 116 Q CB -0.592 28.148 28.738 0.004 0.000 0.902 116 Q HN 0.541 nan 8.270 nan 0.000 0.421 117 G N 1.476 110.277 108.800 0.002 0.000 2.421 117 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 117 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 117 G C 1.378 176.285 174.900 0.012 0.000 1.171 117 G CA 0.894 45.996 45.100 0.003 0.000 0.775 117 G HN 0.406 nan 8.290 nan 0.000 0.543 118 L N 0.639 121.871 121.223 0.016 0.000 2.042 118 L HA 0.022 4.362 4.340 0.000 0.000 0.210 118 L C 2.695 179.570 176.870 0.008 0.000 1.076 118 L CA 1.437 56.288 54.840 0.019 0.000 0.749 118 L CB -0.521 41.553 42.059 0.026 0.000 0.893 118 L HN 0.229 nan 8.230 nan 0.000 0.432 119 L N -0.579 120.644 121.223 0.000 0.000 2.042 119 L HA -0.233 4.107 4.340 0.000 0.000 0.210 119 L C 2.719 179.590 176.870 0.001 0.000 1.076 119 L CA 1.587 56.424 54.840 -0.005 0.000 0.749 119 L CB -0.912 41.142 42.059 -0.008 0.000 0.893 119 L HN 0.560 nan 8.230 nan 0.000 0.432 120 S N -0.069 115.633 115.700 0.005 0.000 2.383 120 S HA -0.147 4.323 4.470 0.000 0.000 0.227 120 S C 2.154 176.763 174.600 0.015 0.000 1.026 120 S CA 0.807 59.013 58.200 0.011 0.000 0.981 120 S CB -0.403 62.806 63.200 0.014 0.000 0.818 120 S HN 0.354 nan 8.310 nan 0.000 0.472 121 A N 2.135 124.964 122.820 0.015 0.000 1.898 121 A HA 0.203 4.523 4.320 0.000 0.000 0.216 121 A C 2.331 179.919 177.584 0.007 0.000 1.181 121 A CA 1.313 53.357 52.037 0.012 0.000 0.620 121 A CB -0.882 18.124 19.000 0.011 0.000 0.819 121 A HN 0.538 nan 8.150 nan 0.000 0.442 122 L N -0.787 120.440 121.223 0.006 0.000 2.191 122 L HA -0.171 4.169 4.340 0.000 0.000 0.212 122 L C 2.882 179.753 176.870 0.000 0.000 1.103 122 L CA 0.898 55.739 54.840 0.002 0.000 0.769 122 L CB -0.435 41.622 42.059 -0.004 0.000 0.908 122 L HN 0.448 nan 8.230 nan 0.000 0.438 123 A N -0.745 122.077 122.820 0.002 0.000 2.119 123 A HA 0.208 4.528 4.320 0.000 0.000 0.216 123 A C 1.829 179.416 177.584 0.005 0.000 1.152 123 A CA 1.238 53.276 52.037 0.003 0.000 0.708 123 A CB -0.182 18.820 19.000 0.004 0.000 0.805 123 A HN 0.518 nan 8.150 nan 0.000 0.460 124 G N -2.721 106.084 108.800 0.007 0.000 2.425 124 G HA2 0.254 4.214 3.960 0.000 0.000 0.177 124 G HA3 0.254 4.214 3.960 0.000 0.000 0.177 124 G C 0.381 175.290 174.900 0.014 0.000 0.999 124 G CA -0.022 45.083 45.100 0.008 0.000 0.723 124 G HN 1.340 nan 8.290 nan 0.000 0.491 125 A N 0.707 123.542 122.820 0.024 0.000 2.511 125 A HA 0.560 4.880 4.320 0.000 0.000 0.242 125 A C 1.100 178.700 177.584 0.028 0.000 1.069 125 A CA 1.338 53.404 52.037 0.048 0.000 0.763 125 A CB 0.421 19.458 19.000 0.063 0.000 1.001 125 A HN 0.529 nan 8.150 nan 0.000 0.498 126 E N 1.190 121.413 120.200 0.039 0.000 2.158 126 E HA -0.021 4.329 4.350 0.000 0.000 0.191 126 E C -0.726 175.728 176.600 -0.243 0.000 0.982 126 E CA 0.753 57.089 56.400 -0.106 0.000 0.823 126 E CB 0.063 29.696 29.700 -0.111 0.000 0.766 126 E HN 0.753 nan 8.360 nan 0.000 0.468 127 Y N -0.951 119.403 120.300 0.091 0.000 2.536 127 Y HA 0.477 5.027 4.550 0.000 0.000 0.347 127 Y C -0.701 175.229 175.900 0.050 0.000 1.000 127 Y CA -1.137 57.015 58.100 0.087 0.000 1.051 127 Y CB 2.216 40.751 38.460 0.124 0.000 1.259 127 Y HN -0.337 nan 8.280 nan 0.000 0.468 128 V N 1.869 121.902 119.914 0.198 0.000 2.525 128 V HA 0.741 4.861 4.120 0.000 0.000 0.299 128 V C -0.736 175.404 176.094 0.076 0.000 1.034 128 V CA -0.970 61.391 62.300 0.100 0.000 0.863 128 V CB 1.536 33.397 31.823 0.064 0.000 0.999 128 V HN 0.852 nan 8.190 nan 0.000 0.423 129 A N 7.399 130.232 122.820 0.023 0.000 2.394 129 A HA 0.800 5.121 4.320 0.000 0.000 0.333 129 A C -2.567 174.984 177.584 -0.054 0.000 1.397 129 A CA -1.585 50.451 52.037 -0.002 0.000 0.884 129 A CB 0.625 19.622 19.000 -0.004 0.000 1.147 129 A HN 0.552 nan 8.150 nan 0.000 0.505 130 P HA 0.141 nan 4.420 nan 0.000 0.279 130 P C -1.124 176.135 177.300 -0.069 0.000 1.239 130 P CA -0.096 62.928 63.100 -0.125 0.000 0.789 130 P CB 0.718 32.373 31.700 -0.075 0.000 0.933 131 Y N 2.014 122.073 120.300 -0.403 0.000 2.714 131 Y HA 0.028 4.578 4.550 0.000 0.000 0.333 131 Y C 1.916 177.551 175.900 -0.441 0.000 1.220 131 Y CA -0.984 56.833 58.100 -0.471 0.000 1.513 131 Y CB -0.906 37.178 38.460 -0.628 0.000 1.435 131 Y HN 0.085 nan 8.280 nan 0.000 0.489 132 V N 1.569 121.320 119.914 -0.272 0.000 2.231 132 V HA -0.412 3.709 4.120 0.000 0.000 0.250 132 V C 2.407 178.385 176.094 -0.195 0.000 1.058 132 V CA 2.463 64.615 62.300 -0.247 0.000 1.022 132 V CB -0.273 31.349 31.823 -0.335 0.000 0.640 132 V HN 0.712 nan 8.190 nan 0.000 0.445 133 N N -0.187 118.361 118.700 -0.253 0.000 2.244 133 N HA -0.165 4.575 4.740 0.000 0.000 0.183 133 N C 2.075 177.533 175.510 -0.087 0.000 1.016 133 N CA 1.205 54.173 53.050 -0.136 0.000 0.866 133 N CB 0.009 38.417 38.487 -0.132 0.000 0.980 133 N HN 0.486 nan 8.380 nan 0.000 0.430 134 R N 0.328 120.762 120.500 -0.110 0.000 2.092 134 R HA 0.003 4.343 4.340 0.000 0.000 0.231 134 R C 2.337 178.662 176.300 0.041 0.000 1.119 134 R CA 0.836 56.930 56.100 -0.011 0.000 0.970 134 R CB -0.178 30.138 30.300 0.027 0.000 0.864 134 R HN 0.307 nan 8.270 nan 0.000 0.440 135 I N 0.958 121.500 120.570 -0.046 0.000 2.226 135 I HA -0.264 3.906 4.170 0.000 0.000 0.245 135 I C 1.682 177.819 176.117 0.033 0.000 1.100 135 I CA 1.245 62.557 61.300 0.019 0.000 1.374 135 I CB -0.291 37.684 38.000 -0.041 0.000 1.057 135 I HN 0.069 nan 8.210 nan 0.000 0.413 136 D N 1.047 121.449 120.400 0.003 0.000 2.117 136 D HA -0.140 4.500 4.640 0.000 0.000 0.197 136 D C 2.265 178.579 176.300 0.023 0.000 0.987 136 D CA 1.603 55.611 54.000 0.014 0.000 0.829 136 D CB -0.165 40.639 40.800 0.006 0.000 0.961 136 D HN 0.327 nan 8.370 nan 0.000 0.460 137 A N 0.484 123.318 122.820 0.023 0.000 1.972 137 A HA -0.173 4.147 4.320 0.000 0.000 0.219 137 A C 1.783 179.392 177.584 0.042 0.000 1.169 137 A CA 1.156 53.210 52.037 0.029 0.000 0.635 137 A CB -0.470 18.545 19.000 0.026 0.000 0.810 137 A HN 0.241 nan 8.150 nan 0.000 0.446 138 Q N -1.285 118.553 119.800 0.063 0.000 2.239 138 Q HA 0.326 4.666 4.340 0.000 0.000 0.219 138 Q C 0.857 176.888 176.000 0.051 0.000 0.901 138 Q CA 0.242 56.085 55.803 0.066 0.000 0.949 138 Q CB -0.017 28.784 28.738 0.106 0.000 1.038 138 Q HN 0.833 nan 8.270 nan 0.000 0.458 139 G N -0.348 108.476 108.800 0.040 0.000 2.159 139 G HA2 -0.252 3.708 3.960 0.000 0.000 0.256 139 G HA3 -0.252 3.708 3.960 0.000 0.000 0.256 139 G C 0.356 175.276 174.900 0.033 0.000 0.977 139 G CA -0.145 44.974 45.100 0.032 0.000 0.652 139 G HN 0.565 nan 8.290 nan 0.000 0.531 140 G N -0.948 107.876 108.800 0.041 0.000 2.782 140 G HA2 0.656 4.616 3.960 0.000 0.000 0.201 140 G HA3 0.656 4.616 3.960 0.000 0.000 0.201 140 G C 0.043 174.962 174.900 0.030 0.000 1.374 140 G CA 0.637 45.760 45.100 0.038 0.000 1.039 140 G HN 1.313 nan 8.290 nan 0.000 0.576 141 S N -1.096 114.621 115.700 0.028 0.000 2.652 141 S HA 0.469 4.939 4.470 0.000 0.000 0.252 141 S C 1.191 175.802 174.600 0.019 0.000 1.219 141 S CA 0.309 58.523 58.200 0.024 0.000 1.151 141 S CB 0.599 63.814 63.200 0.025 0.000 1.080 141 S HN 0.969 nan 8.310 nan 0.000 0.481 142 G N 4.446 113.252 108.800 0.009 0.000 2.440 142 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 142 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 142 G C 1.272 176.180 174.900 0.013 0.000 1.154 142 G CA 0.888 45.983 45.100 -0.008 0.000 0.767 142 G HN 0.672 nan 8.290 nan 0.000 0.552 143 I N 0.647 121.236 120.570 0.031 0.000 2.252 143 I HA -0.120 4.050 4.170 0.000 0.000 0.245 143 I C 2.644 178.783 176.117 0.037 0.000 1.102 143 I CA 1.172 62.497 61.300 0.042 0.000 1.385 143 I CB -1.105 36.922 38.000 0.045 0.000 1.064 143 I HN 0.224 nan 8.210 nan 0.000 0.414 144 Q N 0.987 120.807 119.800 0.032 0.000 2.119 144 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 144 Q C 2.160 178.181 176.000 0.035 0.000 0.972 144 Q CA 2.168 57.990 55.803 0.033 0.000 0.847 144 Q CB -0.389 28.367 28.738 0.029 0.000 0.903 144 Q HN 0.427 nan 8.270 nan 0.000 0.433 145 T N -0.468 114.103 114.554 0.029 0.000 2.746 145 T HA -0.101 4.249 4.350 0.000 0.000 0.267 145 T C 1.745 176.466 174.700 0.035 0.000 1.039 145 T CA 1.382 63.498 62.100 0.026 0.000 1.142 145 T CB -0.330 68.543 68.868 0.010 0.000 0.866 145 T HN 0.095 nan 8.240 nan 0.000 0.444 146 V N 1.512 121.449 119.914 0.038 0.000 2.358 146 V HA -0.175 3.945 4.120 0.000 0.000 0.246 146 V C 2.778 178.924 176.094 0.087 0.000 1.047 146 V CA 1.952 64.287 62.300 0.059 0.000 1.035 146 V CB -1.049 30.811 31.823 0.061 0.000 0.658 146 V HN 0.531 nan 8.190 nan 0.000 0.452 147 T N -0.358 114.238 114.554 0.071 0.000 2.708 147 T HA -0.189 4.162 4.350 0.000 0.000 0.266 147 T C 1.653 176.411 174.700 0.097 0.000 1.037 147 T CA 1.719 63.869 62.100 0.082 0.000 1.146 147 T CB -0.365 68.536 68.868 0.055 0.000 0.865 147 T HN 0.464 nan 8.240 nan 0.000 0.435 148 D N 0.923 121.365 120.400 0.070 0.000 2.117 148 D HA -0.037 4.603 4.640 0.000 0.000 0.197 148 D C 2.043 178.383 176.300 0.066 0.000 0.987 148 D CA 0.560 54.597 54.000 0.061 0.000 0.829 148 D CB -0.505 40.323 40.800 0.048 0.000 0.961 148 D HN 0.189 nan 8.370 nan 0.000 0.460 149 L N 0.479 121.744 121.223 0.071 0.000 2.046 149 L HA -0.153 4.187 4.340 0.000 0.000 0.208 149 L C 2.191 179.101 176.870 0.068 0.000 1.077 149 L CA 1.809 56.688 54.840 0.064 0.000 0.747 149 L CB -0.692 41.403 42.059 0.060 0.000 0.896 149 L HN 0.163 nan 8.230 nan 0.000 0.432 150 H N -1.066 118.020 119.070 0.026 0.000 2.353 150 H HA -0.137 4.419 4.556 0.000 0.000 0.300 150 H C 1.961 177.294 175.328 0.009 0.000 1.090 150 H CA 1.755 57.816 56.048 0.022 0.000 1.327 150 H CB 0.342 30.119 29.762 0.025 0.000 1.383 150 H HN 0.444 nan 8.280 nan 0.000 0.508 151 Q N 0.629 120.434 119.800 0.008 0.000 2.084 151 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 151 Q C 2.860 178.798 176.000 -0.104 0.000 0.978 151 Q CA 0.798 56.572 55.803 -0.048 0.000 0.844 151 Q CB -0.260 28.490 28.738 0.019 0.000 0.898 151 Q HN 0.528 nan 8.270 nan 0.000 0.426 152 L N 0.086 121.292 121.223 -0.028 0.000 2.046 152 L HA -0.182 4.159 4.340 0.000 0.000 0.208 152 L C 2.441 179.302 176.870 -0.015 0.000 1.077 152 L CA 0.897 55.766 54.840 0.047 0.000 0.747 152 L CB -0.530 41.595 42.059 0.111 0.000 0.896 152 L HN 0.197 nan 8.230 nan 0.000 0.432 153 L N -0.167 121.012 121.223 -0.073 0.000 2.056 153 L HA -0.218 4.122 4.340 0.000 0.000 0.207 153 L C 2.703 179.474 176.870 -0.166 0.000 1.078 153 L CA 1.278 56.062 54.840 -0.093 0.000 0.749 153 L CB -0.608 41.390 42.059 -0.101 0.000 0.901 153 L HN 0.294 nan 8.230 nan 0.000 0.433 154 K N 1.225 121.455 120.400 -0.283 0.000 2.032 154 K HA -0.222 4.098 4.320 0.000 0.000 0.209 154 K C 2.143 178.619 176.600 -0.208 0.000 1.048 154 K CA 2.115 58.244 56.287 -0.265 0.000 0.927 154 K CB -0.057 32.258 32.500 -0.308 0.000 0.712 154 K HN 0.387 nan 8.250 nan 0.000 0.441 155 M N -2.652 116.774 119.600 -0.291 0.000 2.492 155 M HA 0.084 4.564 4.480 0.000 0.000 0.255 155 M C 0.512 176.556 176.300 -0.427 0.000 1.139 155 M CA 1.043 56.111 55.300 -0.387 0.000 1.096 155 M CB 0.065 32.366 32.600 -0.499 0.000 1.360 155 M HN 0.107 nan 8.290 nan 0.000 0.480 156 H N 0.372 119.415 119.070 -0.045 0.000 3.046 156 H HA 0.567 5.123 4.556 0.000 0.000 0.262 156 H C 0.178 175.485 175.328 -0.034 0.000 1.044 156 H CA 0.205 56.233 56.048 -0.033 0.000 1.209 156 H CB 1.038 30.784 29.762 -0.027 0.000 1.507 156 H HN 0.488 nan 8.280 nan 0.000 0.507 157 A N 0.690 123.532 122.820 0.038 0.000 3.474 157 A HA 0.274 4.594 4.320 0.000 0.000 0.251 157 A C -2.195 175.370 177.584 -0.031 0.000 1.062 157 A CA -0.875 51.167 52.037 0.009 0.000 0.945 157 A CB 0.238 19.247 19.000 0.014 0.000 1.296 157 A HN -0.037 nan 8.150 nan 0.000 0.592 158 P HA -0.252 nan 4.420 nan 0.000 0.218 158 P C 1.321 178.593 177.300 -0.046 0.000 1.152 158 P CA 1.537 64.605 63.100 -0.053 0.000 0.857 158 P CB 0.249 31.925 31.700 -0.040 0.000 0.787 159 Q N -1.613 118.163 119.800 -0.040 0.000 2.425 159 Q HA 0.187 4.527 4.340 0.000 0.000 0.204 159 Q C 0.661 176.618 176.000 -0.070 0.000 0.933 159 Q CA -0.114 55.661 55.803 -0.047 0.000 0.939 159 Q CB 0.041 28.756 28.738 -0.039 0.000 1.044 159 Q HN 0.182 nan 8.270 nan 0.000 0.513 160 A N 1.372 124.154 122.820 -0.063 0.000 2.316 160 A HA 0.401 4.721 4.320 0.000 0.000 0.284 160 A C -0.363 177.180 177.584 -0.069 0.000 1.115 160 A CA -0.209 51.783 52.037 -0.075 0.000 0.812 160 A CB 0.571 19.549 19.000 -0.037 0.000 1.064 160 A HN 0.029 nan 8.150 nan 0.000 0.489 161 K N 0.846 121.191 120.400 -0.091 0.000 2.316 161 K HA 0.545 4.865 4.320 0.000 0.000 0.251 161 K C -1.261 175.408 176.600 0.116 0.000 0.934 161 K CA -0.729 55.557 56.287 -0.001 0.000 0.802 161 K CB 2.342 34.802 32.500 -0.067 0.000 1.171 161 K HN 0.401 nan 8.250 nan 0.000 0.426 162 V N 3.704 123.722 119.914 0.174 0.000 2.461 162 V HA 0.196 4.317 4.120 0.000 0.000 0.275 162 V C -0.214 176.008 176.094 0.214 0.000 1.047 162 V CA -0.538 61.872 62.300 0.184 0.000 0.955 162 V CB 0.939 32.880 31.823 0.197 0.000 0.988 162 V HN 0.594 nan 8.190 nan 0.000 0.471 163 L N 5.697 127.033 121.223 0.187 0.000 2.356 163 L HA 0.709 5.049 4.340 0.000 0.000 0.264 163 L C 0.587 177.504 176.870 0.077 0.000 1.029 163 L CA -0.438 54.481 54.840 0.132 0.000 0.897 163 L CB 0.618 42.674 42.059 -0.006 0.000 1.256 163 L HN 0.737 nan 8.230 nan 0.000 0.444 164 A N 3.807 126.710 122.820 0.138 0.000 2.477 164 A HA 0.670 4.990 4.320 0.000 0.000 0.246 164 A C 0.194 177.869 177.584 0.153 0.000 1.078 164 A CA 0.564 52.698 52.037 0.161 0.000 0.770 164 A CB 0.389 19.580 19.000 0.317 0.000 1.011 164 A HN 0.915 nan 8.150 nan 0.000 0.494 165 A N 1.473 124.203 122.820 -0.151 0.000 2.564 165 A HA 0.835 5.155 4.320 0.000 0.000 0.288 165 A C 0.204 177.287 177.584 -0.834 0.000 1.164 165 A CA 0.139 51.980 52.037 -0.326 0.000 0.712 165 A CB 0.616 19.520 19.000 -0.160 0.000 1.303 165 A HN 2.581 nan 8.150 nan 0.000 0.418 166 S N -1.199 114.078 115.700 -0.704 0.000 3.667 166 S HA -0.078 4.392 4.470 0.000 0.000 0.640 166 S C -0.945 173.155 174.600 -0.833 0.000 0.574 166 S CA 0.639 58.457 58.200 -0.637 0.000 1.432 166 S CB -1.677 61.192 63.200 -0.551 0.000 0.904 166 S HN 1.317 nan 8.310 nan 0.000 0.972 167 F N 3.975 123.869 119.950 -0.093 0.000 2.565 167 F HA 0.625 5.152 4.527 0.000 0.000 0.313 167 F C 0.967 176.732 175.800 -0.059 0.000 1.091 167 F CA -0.929 57.032 58.000 -0.065 0.000 0.915 167 F CB 1.671 40.637 39.000 -0.057 0.000 1.208 167 F HN 0.190 nan 8.300 nan 0.000 0.453 168 K N 0.151 120.641 120.400 0.149 0.000 2.425 168 K HA 0.196 4.516 4.320 0.000 0.000 0.201 168 K C 0.054 176.694 176.600 0.067 0.000 1.128 168 K CA 0.414 56.743 56.287 0.071 0.000 1.000 168 K CB 1.334 33.853 32.500 0.033 0.000 0.961 168 K HN 0.659 nan 8.250 nan 0.000 0.555 169 T N 0.068 114.679 114.554 0.095 0.000 2.923 169 T HA 0.325 4.675 4.350 0.000 0.000 0.311 169 T C -2.497 172.217 174.700 0.024 0.000 1.183 169 T CA -1.756 60.373 62.100 0.048 0.000 1.020 169 T CB 1.861 70.753 68.868 0.041 0.000 1.165 169 T HN -0.290 nan 8.240 nan 0.000 0.482 170 P HA -0.072 nan 4.420 nan 0.000 0.216 170 P C 1.474 178.750 177.300 -0.040 0.000 1.150 170 P CA 0.742 63.811 63.100 -0.053 0.000 0.843 170 P CB 0.179 31.868 31.700 -0.018 0.000 0.787 171 R N 0.271 120.774 120.500 0.005 0.000 2.091 171 R HA -0.181 4.159 4.340 0.000 0.000 0.238 171 R C 2.217 178.533 176.300 0.027 0.000 1.136 171 R CA 1.819 57.930 56.100 0.018 0.000 0.959 171 R CB -1.146 29.173 30.300 0.032 0.000 0.856 171 R HN 0.237 nan 8.270 nan 0.000 0.437 172 Q N -0.864 118.979 119.800 0.070 0.000 2.084 172 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 172 Q C 2.128 178.192 176.000 0.106 0.000 0.978 172 Q CA 1.772 57.676 55.803 0.169 0.000 0.844 172 Q CB -0.229 28.727 28.738 0.362 0.000 0.898 172 Q HN 0.483 nan 8.270 nan 0.000 0.426 173 A N 0.869 123.563 122.820 -0.210 0.000 1.902 173 A HA -0.184 4.136 4.320 0.000 0.000 0.217 173 A C 2.059 179.525 177.584 -0.197 0.000 1.181 173 A CA 1.281 52.998 52.037 -0.533 0.000 0.623 173 A CB -0.676 17.886 19.000 -0.730 0.000 0.818 173 A HN 0.371 nan 8.150 nan 0.000 0.443 174 L N 0.189 121.347 121.223 -0.109 0.000 2.012 174 L HA -0.184 4.156 4.340 0.000 0.000 0.210 174 L C 1.623 178.478 176.870 -0.024 0.000 1.073 174 L CA 2.662 57.472 54.840 -0.050 0.000 0.748 174 L CB -0.739 41.307 42.059 -0.020 0.000 0.891 174 L HN 0.342 nan 8.230 nan 0.000 0.431 175 D N -0.852 119.549 120.400 0.002 0.000 2.144 175 D HA -0.180 4.460 4.640 0.000 0.000 0.199 175 D C 2.292 178.605 176.300 0.021 0.000 0.984 175 D CA 1.632 55.642 54.000 0.018 0.000 0.834 175 D CB -0.388 40.435 40.800 0.038 0.000 0.955 175 D HN 0.477 nan 8.370 nan 0.000 0.465 176 C N 0.344 119.671 119.300 0.046 0.000 2.440 176 C HA -0.018 4.442 4.460 0.000 0.000 0.278 176 C C 2.895 177.882 174.990 -0.004 0.000 1.295 176 C CA 0.082 59.135 59.018 0.059 0.000 1.738 176 C CB -0.984 26.854 27.740 0.163 0.000 1.987 176 C HN 0.347 nan 8.230 nan 0.000 0.492 177 L N 0.166 121.374 121.223 -0.024 0.000 2.093 177 L HA -0.118 4.223 4.340 0.000 0.000 0.208 177 L C 2.415 179.252 176.870 -0.055 0.000 1.085 177 L CA 1.269 56.084 54.840 -0.042 0.000 0.755 177 L CB -0.497 41.536 42.059 -0.043 0.000 0.904 177 L HN 0.367 nan 8.230 nan 0.000 0.435 178 L N -0.487 120.711 121.223 -0.041 0.000 2.291 178 L HA -0.103 4.237 4.340 0.000 0.000 0.214 178 L C 2.580 179.412 176.870 -0.063 0.000 1.120 178 L CA 0.702 55.518 54.840 -0.040 0.000 0.799 178 L CB -0.526 41.520 42.059 -0.021 0.000 0.925 178 L HN 0.216 nan 8.230 nan 0.000 0.446 179 A N -0.523 122.250 122.820 -0.078 0.000 2.206 179 A HA 0.242 4.562 4.320 0.000 0.000 0.211 179 A C 1.762 179.148 177.584 -0.330 0.000 1.158 179 A CA 0.891 52.859 52.037 -0.115 0.000 0.761 179 A CB -0.330 18.636 19.000 -0.056 0.000 0.801 179 A HN 0.512 nan 8.150 nan 0.000 0.473 180 G N -2.225 106.373 108.800 -0.336 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 0.221 174.819 174.900 -0.503 0.000 0.991 180 G CA -0.206 44.576 45.100 -0.530 0.000 0.653 180 G HN 0.583 nan 8.290 nan 0.000 0.518 181 C N 1.334 120.475 119.300 -0.266 0.000 2.523 181 C HA 0.290 4.750 4.460 0.000 0.000 0.406 181 C C 1.872 176.891 174.990 0.047 0.000 1.449 181 C CA 0.760 59.763 59.018 -0.024 0.000 1.588 181 C CB 0.311 28.079 27.740 0.046 0.000 2.514 181 C HN 0.614 nan 8.230 nan 0.000 0.606 182 E N 1.076 121.357 120.200 0.135 0.000 2.358 182 E HA -0.009 4.341 4.350 0.000 0.000 0.195 182 E C 0.857 177.562 176.600 0.174 0.000 1.010 182 E CA 0.669 57.154 56.400 0.143 0.000 0.856 182 E CB 0.069 29.861 29.700 0.155 0.000 0.795 182 E HN 0.844 nan 8.360 nan 0.000 0.504 183 S N -0.877 114.946 115.700 0.204 0.000 2.570 183 S HA 0.680 5.150 4.470 0.000 0.000 0.270 183 S C -0.864 173.853 174.600 0.194 0.000 1.149 183 S CA -1.049 57.300 58.200 0.248 0.000 0.837 183 S CB 1.666 65.126 63.200 0.434 0.000 1.124 183 S HN 0.084 nan 8.310 nan 0.000 0.465 184 I N 0.533 121.219 120.570 0.193 0.000 2.842 184 I HA 0.617 4.787 4.170 0.000 0.000 0.297 184 I C -1.652 174.566 176.117 0.169 0.000 1.380 184 I CA -0.038 61.359 61.300 0.161 0.000 1.018 184 I CB 2.340 40.380 38.000 0.068 0.000 1.311 184 I HN 0.881 nan 8.210 nan 0.000 0.439 185 T N 7.170 121.828 114.554 0.174 0.000 2.841 185 T HA 0.649 4.999 4.350 0.000 0.000 0.285 185 T C -1.179 173.610 174.700 0.149 0.000 0.991 185 T CA -0.423 61.745 62.100 0.115 0.000 0.966 185 T CB 0.665 69.522 68.868 -0.018 0.000 0.962 185 T HN 0.399 nan 8.240 nan 0.000 0.438 186 L N 7.545 128.782 121.223 0.024 0.000 2.317 186 L HA 0.594 4.934 4.340 0.000 0.000 0.281 186 L C -1.995 174.863 176.870 -0.020 0.000 1.024 186 L CA -2.450 52.387 54.840 -0.005 0.000 0.810 186 L CB 2.072 44.026 42.059 -0.174 0.000 1.240 186 L HN 0.465 nan 8.230 nan 0.000 0.427 187 P HA 0.132 nan 4.420 nan 0.000 0.274 187 P C 0.729 178.001 177.300 -0.047 0.000 1.246 187 P CA -0.462 62.631 63.100 -0.012 0.000 0.795 187 P CB 1.236 32.941 31.700 0.009 0.000 1.006 188 L N 0.661 121.857 121.223 -0.045 0.000 2.079 188 L HA -0.201 4.139 4.340 0.000 0.000 0.210 188 L C 2.224 179.073 176.870 -0.035 0.000 1.081 188 L CA 2.066 56.877 54.840 -0.049 0.000 0.752 188 L CB -1.098 40.946 42.059 -0.025 0.000 0.896 188 L HN 0.442 nan 8.230 nan 0.000 0.433 189 D N -0.020 120.366 120.400 -0.024 0.000 2.117 189 D HA -0.139 4.501 4.640 0.000 0.000 0.198 189 D C 2.063 178.346 176.300 -0.029 0.000 0.982 189 D CA 1.114 55.101 54.000 -0.020 0.000 0.828 189 D CB -0.720 40.071 40.800 -0.015 0.000 0.967 189 D HN 0.176 nan 8.370 nan 0.000 0.464 190 V N 1.271 121.165 119.914 -0.032 0.000 2.358 190 V HA -0.135 3.985 4.120 0.000 0.000 0.246 190 V C 2.864 178.915 176.094 -0.072 0.000 1.047 190 V CA 1.635 63.906 62.300 -0.048 0.000 1.035 190 V CB -0.943 30.856 31.823 -0.040 0.000 0.658 190 V HN 0.389 nan 8.190 nan 0.000 0.452 191 A N -0.608 122.152 122.820 -0.101 0.000 1.908 191 A HA -0.252 4.068 4.320 0.000 0.000 0.218 191 A C 2.197 179.822 177.584 0.068 0.000 1.181 191 A CA 1.671 53.623 52.037 -0.140 0.000 0.627 191 A CB -0.454 18.324 19.000 -0.370 0.000 0.818 191 A HN 0.521 nan 8.150 nan 0.000 0.445 192 Q N -0.325 119.507 119.800 0.053 0.000 2.084 192 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 192 Q C 2.126 178.117 176.000 -0.015 0.000 0.978 192 Q CA 1.823 57.674 55.803 0.079 0.000 0.844 192 Q CB -0.495 28.264 28.738 0.034 0.000 0.898 192 Q HN 0.843 nan 8.270 nan 0.000 0.426 193 Q N -0.085 119.674 119.800 -0.068 0.000 2.226 193 Q HA -0.044 4.296 4.340 0.000 0.000 0.204 193 Q C 1.925 177.761 176.000 -0.273 0.000 0.975 193 Q CA 0.897 56.599 55.803 -0.170 0.000 0.866 193 Q CB -0.141 28.524 28.738 -0.123 0.000 0.915 193 Q HN 0.303 nan 8.270 nan 0.000 0.440 194 M N 0.597 120.139 119.600 -0.097 0.000 2.460 194 M HA -0.050 4.431 4.480 0.000 0.000 0.263 194 M C 1.353 177.715 176.300 0.104 0.000 1.071 194 M CA 1.146 56.455 55.300 0.015 0.000 1.096 194 M CB 0.320 32.973 32.600 0.089 0.000 1.408 194 M HN 0.307 nan 8.290 nan 0.000 0.463 195 I N -4.079 116.500 120.570 0.015 0.000 4.147 195 I HA 0.330 4.500 4.170 0.000 0.000 0.329 195 I C 0.208 176.316 176.117 -0.015 0.000 1.424 195 I CA -0.521 60.831 61.300 0.087 0.000 1.127 195 I CB 0.570 38.570 38.000 0.001 0.000 1.128 195 I HN -0.051 nan 8.210 nan 0.000 0.417 196 S N 1.053 116.564 115.700 -0.315 0.000 2.707 196 S HA 0.648 5.118 4.470 0.000 0.000 0.312 196 S C -1.416 172.889 174.600 -0.492 0.000 1.116 196 S CA -0.204 57.850 58.200 -0.242 0.000 1.078 196 S CB 0.590 63.694 63.200 -0.159 0.000 0.997 196 S HN 0.285 nan 8.310 nan 0.000 0.477 197 Y N 4.055 124.353 120.300 -0.003 0.000 2.421 197 Y HA 0.400 4.950 4.550 0.000 0.000 0.339 197 Y C -2.055 173.840 175.900 -0.008 0.000 0.996 197 Y CA -1.923 56.174 58.100 -0.005 0.000 1.046 197 Y CB 1.653 40.109 38.460 -0.006 0.000 1.226 197 Y HN 0.384 nan 8.280 nan 0.000 0.445 198 P HA -0.207 nan 4.420 nan 0.000 0.216 198 P C 1.264 178.601 177.300 0.062 0.000 1.150 198 P CA 2.380 65.520 63.100 0.066 0.000 0.837 198 P CB 0.313 32.039 31.700 0.043 0.000 0.786 199 A N -0.728 122.140 122.820 0.079 0.000 1.933 199 A HA -0.147 4.173 4.320 0.000 0.000 0.218 199 A C 2.298 179.889 177.584 0.012 0.000 1.175 199 A CA 1.730 53.784 52.037 0.029 0.000 0.628 199 A CB -1.635 17.373 19.000 0.014 0.000 0.814 199 A HN 0.025 nan 8.150 nan 0.000 0.444 200 V N 0.651 120.597 119.914 0.053 0.000 2.307 200 V HA -0.222 3.899 4.120 0.000 0.000 0.245 200 V C 2.145 178.260 176.094 0.035 0.000 1.045 200 V CA 2.187 64.510 62.300 0.037 0.000 1.024 200 V CB -0.832 31.041 31.823 0.084 0.000 0.651 200 V HN 0.489 nan 8.190 nan 0.000 0.449 201 D N 0.630 121.061 120.400 0.051 0.000 2.149 201 D HA -0.153 4.487 4.640 0.000 0.000 0.198 201 D C 2.212 178.514 176.300 0.003 0.000 0.990 201 D CA 1.698 55.716 54.000 0.030 0.000 0.839 201 D CB -0.317 40.501 40.800 0.030 0.000 0.948 201 D HN 0.453 nan 8.370 nan 0.000 0.460 202 A N 1.076 123.889 122.820 -0.011 0.000 1.902 202 A HA -0.036 4.285 4.320 0.000 0.000 0.217 202 A C 2.341 179.867 177.584 -0.098 0.000 1.181 202 A CA 2.159 54.171 52.037 -0.041 0.000 0.623 202 A CB -0.663 18.314 19.000 -0.039 0.000 0.818 202 A HN 0.240 nan 8.150 nan 0.000 0.443 203 A N -0.543 122.203 122.820 -0.124 0.000 1.902 203 A HA -0.006 4.314 4.320 0.000 0.000 0.217 203 A C 2.231 179.641 177.584 -0.289 0.000 1.181 203 A CA 1.807 53.675 52.037 -0.280 0.000 0.623 203 A CB -0.944 17.935 19.000 -0.202 0.000 0.818 203 A HN 0.389 nan 8.150 nan 0.000 0.443 204 V N -0.127 119.771 119.914 -0.027 0.000 2.343 204 V HA -0.248 3.872 4.120 0.000 0.000 0.247 204 V C 3.058 179.199 176.094 0.079 0.000 1.051 204 V CA 1.947 64.320 62.300 0.121 0.000 1.036 204 V CB -1.247 30.631 31.823 0.092 0.000 0.654 204 V HN 0.618 nan 8.190 nan 0.000 0.451 205 A N 0.129 122.957 122.820 0.013 0.000 1.902 205 A HA -0.266 4.054 4.320 0.000 0.000 0.217 205 A C 2.223 179.815 177.584 0.014 0.000 1.181 205 A CA 2.295 54.343 52.037 0.019 0.000 0.623 205 A CB -0.492 18.509 19.000 0.002 0.000 0.818 205 A HN 0.473 nan 8.150 nan 0.000 0.443 206 K N -0.359 120.000 120.400 -0.068 0.000 2.057 206 K HA -0.042 4.279 4.320 0.000 0.000 0.207 206 K C 1.524 178.134 176.600 0.016 0.000 1.049 206 K CA 1.601 57.836 56.287 -0.087 0.000 0.931 206 K CB -0.711 31.656 32.500 -0.222 0.000 0.714 206 K HN 0.505 nan 8.250 nan 0.000 0.440 207 F N 1.041 121.022 119.950 0.051 0.000 2.102 207 F HA -0.168 4.359 4.527 0.000 0.000 0.298 207 F C 2.155 178.026 175.800 0.118 0.000 1.105 207 F CA 1.294 59.339 58.000 0.075 0.000 1.239 207 F CB -0.074 38.938 39.000 0.021 0.000 0.991 207 F HN 0.166 nan 8.300 nan 0.000 0.474 208 E N -0.001 120.360 120.200 0.269 0.000 2.110 208 E HA -0.262 4.089 4.350 0.000 0.000 0.193 208 E C 2.076 178.816 176.600 0.233 0.000 0.988 208 E CA 1.280 57.802 56.400 0.203 0.000 0.804 208 E CB -0.247 29.523 29.700 0.116 0.000 0.745 208 E HN 0.549 nan 8.360 nan 0.000 0.458 209 Q N 0.539 120.441 119.800 0.170 0.000 2.050 209 Q HA -0.177 4.164 4.340 0.000 0.000 0.202 209 Q C 1.789 177.880 176.000 0.151 0.000 0.980 209 Q CA 1.385 57.266 55.803 0.130 0.000 0.840 209 Q CB 0.054 28.836 28.738 0.074 0.000 0.898 209 Q HN 0.226 nan 8.270 nan 0.000 0.424 210 D N -0.283 120.229 120.400 0.186 0.000 2.117 210 D HA -0.180 4.460 4.640 0.000 0.000 0.197 210 D C 1.325 177.746 176.300 0.202 0.000 0.987 210 D CA 0.676 54.777 54.000 0.168 0.000 0.829 210 D CB -0.349 40.576 40.800 0.208 0.000 0.961 210 D HN 0.386 nan 8.370 nan 0.000 0.460 211 W N 1.519 122.896 121.300 0.128 0.000 2.355 211 W HA -0.237 4.424 4.660 0.000 0.000 0.309 211 W C 2.277 178.895 176.519 0.166 0.000 1.206 211 W CA 1.471 58.939 57.345 0.206 0.000 1.284 211 W CB -0.115 29.479 29.460 0.225 0.000 1.145 211 W HN 0.018 nan 8.180 nan 0.000 0.502 212 Q N 0.392 120.388 119.800 0.327 0.000 2.084 212 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 212 Q C 2.302 178.326 176.000 0.039 0.000 0.978 212 Q CA 2.793 58.708 55.803 0.185 0.000 0.844 212 Q CB -1.234 27.600 28.738 0.161 0.000 0.898 212 Q HN 0.163 nan 8.270 nan 0.000 0.426 213 G N -0.678 108.127 108.800 0.008 0.000 2.470 213 G HA2 -0.111 3.849 3.960 0.000 0.000 0.220 213 G HA3 -0.111 3.849 3.960 0.000 0.000 0.220 213 G C 1.276 176.069 174.900 -0.179 0.000 1.121 213 G CA 0.819 45.883 45.100 -0.061 0.000 0.766 213 G HN 0.519 nan 8.290 nan 0.000 0.553 214 A N -0.518 122.096 122.820 -0.344 0.000 2.035 214 A HA 0.549 4.869 4.320 0.000 0.000 0.208 214 A C 1.567 178.617 177.584 -0.890 0.000 1.206 214 A CA 0.259 51.877 52.037 -0.698 0.000 0.773 214 A CB 0.167 18.540 19.000 -1.046 0.000 0.878 214 A HN 0.272 nan 8.150 nan 0.000 0.469 215 F N -1.022 118.766 119.950 -0.270 0.000 2.706 215 F HA 0.384 4.911 4.527 0.000 0.000 0.313 215 F C 1.690 177.426 175.800 -0.108 0.000 1.096 215 F CA 0.398 58.247 58.000 -0.252 0.000 1.219 215 F CB 0.727 39.450 39.000 -0.462 0.000 1.051 215 F HN 0.300 nan 8.300 nan 0.000 0.568 216 G N 2.016 110.845 108.800 0.049 0.000 2.168 216 G HA2 -0.318 3.642 3.960 0.000 0.000 0.257 216 G HA3 -0.318 3.642 3.960 0.000 0.000 0.257 216 G C 0.145 175.113 174.900 0.113 0.000 0.997 216 G CA 0.552 45.691 45.100 0.065 0.000 0.708 216 G HN 0.557 nan 8.290 nan 0.000 0.520 217 R N -2.871 117.741 120.500 0.187 0.000 2.734 217 R HA 0.715 5.055 4.340 0.000 0.000 0.271 217 R C 0.455 176.985 176.300 0.384 0.000 1.021 217 R CA -0.266 55.968 56.100 0.225 0.000 0.893 217 R CB 0.402 30.825 30.300 0.204 0.000 1.244 217 R HN 0.387 nan 8.270 nan 0.000 0.464 218 T N -2.522 112.210 114.554 0.298 0.000 3.134 218 T HA 0.187 4.537 4.350 0.000 0.000 0.260 218 T C 0.233 175.003 174.700 0.116 0.000 1.027 218 T CA 0.069 62.340 62.100 0.286 0.000 0.913 218 T CB -0.200 68.755 68.868 0.145 0.000 1.046 218 T HN 0.597 nan 8.240 nan 0.000 0.553 219 S N 0.335 116.144 115.700 0.181 0.000 2.648 219 S HA 0.769 5.239 4.470 0.000 0.000 0.305 219 S C -0.003 174.692 174.600 0.158 0.000 1.094 219 S CA -1.058 57.169 58.200 0.045 0.000 0.983 219 S CB 1.183 64.411 63.200 0.047 0.000 1.101 219 S HN 0.296 nan 8.310 nan 0.000 0.514 220 I N 0.000 120.568 120.570 -0.004 0.000 2.984 220 I HA 0.000 4.170 4.170 0.000 0.000 0.288 220 I CA 0.000 61.346 61.300 0.077 0.000 1.566 220 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494