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 3kv1_1_A DATA FIRST_RESID 6 DATA SEQUENCE SVQLEQKLVE KFNLKRALIS LDQPNTNEQR KQVAALVSSY LNNNLQEGXA DATA SEQUENCE VAVGQGQNVA AVADHAGIVT QRNARFVSAI GGTHXXXXII NADHICRRLA DATA SEQUENCE KKYGGSSETL YAPAYVNDPS LRSAFXEHAT IKETLSQARK AEFALVGIGD DATA SEQUENCE XDENSHXVKL GFFTPKEFVE ARLNDGIVGD IGGFDFFKLD GTDADTLXRG DATA SEQUENCE RVIGLEXEDL RQIPNVVAXA SESRKALSIX GALRTGVIDV LATSVSCAXA DATA SEQUENCE LLNLAEN 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.608 174.600 0.014 0.000 1.055 6 S CA 0.000 58.208 58.200 0.013 0.000 1.107 6 S CB 0.000 63.207 63.200 0.011 0.000 0.593 7 V N 2.803 122.725 119.914 0.013 0.000 2.453 7 V HA -0.047 4.074 4.120 0.001 0.000 0.247 7 V C 2.789 178.892 176.094 0.014 0.000 1.048 7 V CA 2.244 64.553 62.300 0.015 0.000 1.049 7 V CB -0.872 30.960 31.823 0.014 0.000 0.672 7 V HN 0.536 nan 8.190 nan 0.000 0.457 8 Q N -0.312 119.495 119.800 0.013 0.000 2.124 8 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 8 Q C 2.337 178.346 176.000 0.014 0.000 0.977 8 Q CA 1.476 57.286 55.803 0.011 0.000 0.850 8 Q CB -0.221 28.522 28.738 0.009 0.000 0.901 8 Q HN 0.544 nan 8.270 nan 0.000 0.429 9 L N 0.543 121.777 121.223 0.018 0.000 2.046 9 L HA -0.231 4.109 4.340 0.001 0.000 0.208 9 L C 2.551 179.440 176.870 0.031 0.000 1.077 9 L CA 1.429 56.284 54.840 0.025 0.000 0.747 9 L CB -0.479 41.595 42.059 0.026 0.000 0.896 9 L HN 0.354 nan 8.230 nan 0.000 0.432 10 E N 0.281 120.497 120.200 0.025 0.000 2.038 10 E HA -0.298 4.052 4.350 0.001 0.000 0.195 10 E C 2.098 178.716 176.600 0.029 0.000 1.000 10 E CA 1.635 58.052 56.400 0.028 0.000 0.803 10 E CB -0.102 29.610 29.700 0.020 0.000 0.750 10 E HN 0.516 nan 8.360 nan 0.000 0.448 11 Q N 0.389 120.201 119.800 0.020 0.000 2.096 11 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 11 Q C 2.291 178.296 176.000 0.009 0.000 0.982 11 Q CA 1.868 57.679 55.803 0.014 0.000 0.850 11 Q CB -0.144 28.599 28.738 0.008 0.000 0.901 11 Q HN 0.250 nan 8.270 nan 0.000 0.422 12 K N 0.545 120.950 120.400 0.009 0.000 2.057 12 K HA -0.096 4.224 4.320 0.001 0.000 0.207 12 K C 2.118 178.717 176.600 -0.001 0.000 1.049 12 K CA 0.955 57.238 56.287 -0.007 0.000 0.931 12 K CB -0.099 32.399 32.500 -0.003 0.000 0.714 12 K HN 0.156 nan 8.250 nan 0.000 0.440 13 L N 0.533 121.795 121.223 0.064 0.000 2.017 13 L HA -0.197 4.143 4.340 0.001 0.000 0.208 13 L C 2.353 179.315 176.870 0.153 0.000 1.073 13 L CA 0.945 55.891 54.840 0.177 0.000 0.745 13 L CB -0.482 41.687 42.059 0.184 0.000 0.894 13 L HN 0.008 nan 8.230 nan 0.000 0.432 14 V N -0.175 119.786 119.914 0.078 0.000 2.287 14 V HA -0.322 3.798 4.120 0.001 0.000 0.248 14 V C 2.469 178.575 176.094 0.021 0.000 1.053 14 V CA 1.970 64.303 62.300 0.054 0.000 1.027 14 V CB -0.406 31.436 31.823 0.031 0.000 0.646 14 V HN 0.471 nan 8.190 nan 0.000 0.447 15 E N -0.304 119.887 120.200 -0.015 0.000 2.047 15 E HA -0.265 4.085 4.350 0.001 0.000 0.191 15 E C 2.246 178.779 176.600 -0.113 0.000 0.987 15 E CA 1.327 57.697 56.400 -0.050 0.000 0.799 15 E CB 0.007 29.676 29.700 -0.053 0.000 0.752 15 E HN 0.367 nan 8.360 nan 0.000 0.449 16 K N -0.326 119.950 120.400 -0.207 0.000 2.097 16 K HA -0.085 4.235 4.320 0.001 0.000 0.205 16 K C 0.956 177.214 176.600 -0.570 0.000 1.050 16 K CA 1.145 57.149 56.287 -0.472 0.000 0.938 16 K CB -0.001 32.050 32.500 -0.747 0.000 0.718 16 K HN 0.048 nan 8.250 nan 0.000 0.442 17 F N 0.436 120.371 119.950 -0.025 0.000 2.654 17 F HA 0.327 4.854 4.527 0.001 0.000 0.303 17 F C 0.097 175.877 175.800 -0.033 0.000 1.099 17 F CA -0.507 57.474 58.000 -0.032 0.000 1.270 17 F CB -0.135 38.842 39.000 -0.039 0.000 1.024 17 F HN 0.021 nan 8.300 nan 0.000 0.548 18 N N 1.950 120.695 118.700 0.075 0.000 2.738 18 N HA -0.195 4.545 4.740 0.001 0.000 0.249 18 N C -0.543 174.998 175.510 0.051 0.000 1.047 18 N CA 0.303 53.379 53.050 0.044 0.000 0.707 18 N CB -0.906 37.600 38.487 0.032 0.000 0.937 18 N HN 0.280 nan 8.380 nan 0.000 0.545 19 L N 0.437 121.697 121.223 0.062 0.000 2.416 19 L HA 0.256 4.596 4.340 0.001 0.000 0.262 19 L C 1.880 178.763 176.870 0.022 0.000 1.093 19 L CA -0.645 54.217 54.840 0.038 0.000 0.801 19 L CB 0.679 42.763 42.059 0.042 0.000 1.191 19 L HN -0.037 nan 8.230 nan 0.000 0.459 20 K N 0.308 120.715 120.400 0.011 0.000 2.116 20 K HA 0.110 4.430 4.320 0.001 0.000 0.203 20 K C 0.192 176.805 176.600 0.022 0.000 1.052 20 K CA 0.821 57.120 56.287 0.020 0.000 0.952 20 K CB 0.250 32.767 32.500 0.029 0.000 0.729 20 K HN 0.378 nan 8.250 nan 0.000 0.446 21 R N -1.109 119.389 120.500 -0.004 0.000 2.710 21 R HA 0.494 4.834 4.340 0.001 0.000 0.270 21 R C -1.684 174.595 176.300 -0.035 0.000 1.021 21 R CA -0.684 55.406 56.100 -0.016 0.000 0.889 21 R CB 2.070 32.340 30.300 -0.049 0.000 1.243 21 R HN 0.053 nan 8.270 nan 0.000 0.464 22 A N 2.424 125.231 122.820 -0.022 0.000 2.359 22 A HA 0.679 4.999 4.320 0.001 0.000 0.303 22 A C -1.052 176.515 177.584 -0.029 0.000 1.066 22 A CA -0.648 51.374 52.037 -0.026 0.000 0.730 22 A CB 1.028 20.034 19.000 0.010 0.000 1.211 22 A HN 0.460 nan 8.150 nan 0.000 0.439 23 L N 4.127 125.320 121.223 -0.050 0.000 2.295 23 L HA 0.474 4.815 4.340 0.001 0.000 0.281 23 L C -0.928 175.926 176.870 -0.027 0.000 1.018 23 L CA -0.534 54.283 54.840 -0.037 0.000 0.841 23 L CB 1.068 43.090 42.059 -0.062 0.000 1.218 23 L HN 0.483 nan 8.230 nan 0.000 0.424 24 I N 2.204 122.767 120.570 -0.011 0.000 2.362 24 I HA 0.290 4.460 4.170 0.001 0.000 0.289 24 I C 0.292 176.406 176.117 -0.004 0.000 0.994 24 I CA -0.062 61.233 61.300 -0.007 0.000 1.158 24 I CB 1.786 39.787 38.000 0.002 0.000 1.315 24 I HN 0.477 nan 8.210 nan 0.000 0.451 25 S N 6.718 122.414 115.700 -0.006 0.000 2.565 25 S HA 0.656 5.126 4.470 0.001 0.000 0.290 25 S C -0.117 174.484 174.600 0.002 0.000 1.150 25 S CA -0.637 57.562 58.200 -0.003 0.000 1.058 25 S CB 0.866 64.062 63.200 -0.008 0.000 1.032 25 S HN 0.428 nan 8.310 nan 0.000 0.510 26 L N 3.190 124.416 121.223 0.005 0.000 2.483 26 L HA 0.172 4.512 4.340 0.001 0.000 0.275 26 L C 0.396 177.270 176.870 0.007 0.000 1.220 26 L CA -0.408 54.436 54.840 0.007 0.000 0.833 26 L CB 0.177 42.241 42.059 0.008 0.000 1.102 26 L HN 0.642 nan 8.230 nan 0.000 0.490 27 D N 2.114 122.518 120.400 0.007 0.000 2.455 27 D HA 0.072 4.712 4.640 0.001 0.000 0.241 27 D C 0.070 176.375 176.300 0.008 0.000 1.138 27 D CA 0.196 54.200 54.000 0.007 0.000 0.877 27 D CB 0.775 41.580 40.800 0.008 0.000 1.187 27 D HN 0.300 nan 8.370 nan 0.000 0.451 28 Q N 1.926 121.730 119.800 0.008 0.000 2.306 28 Q HA 0.315 4.655 4.340 0.001 0.000 0.269 28 Q C -1.503 174.502 176.000 0.009 0.000 1.053 28 Q CA -1.511 54.298 55.803 0.009 0.000 0.879 28 Q CB 0.933 29.677 28.738 0.010 0.000 1.344 28 Q HN 0.206 nan 8.270 nan 0.000 0.464 29 P HA -0.082 nan 4.420 nan 0.000 0.225 29 P C -0.400 176.905 177.300 0.008 0.000 1.156 29 P CA 1.046 64.150 63.100 0.008 0.000 0.787 29 P CB 0.529 32.233 31.700 0.007 0.000 0.802 30 N N -3.290 115.415 118.700 0.008 0.000 2.934 30 N HA 0.145 4.885 4.740 0.001 0.000 0.253 30 N C 0.339 175.854 175.510 0.009 0.000 1.466 30 N CA -0.672 52.383 53.050 0.009 0.000 0.858 30 N CB -0.203 38.289 38.487 0.008 0.000 1.459 30 N HN -0.454 nan 8.380 nan 0.000 0.532 31 T N -0.621 113.939 114.554 0.010 0.000 2.857 31 T HA -0.034 4.317 4.350 0.001 0.000 0.266 31 T C 1.120 175.827 174.700 0.011 0.000 1.048 31 T CA 1.067 63.173 62.100 0.011 0.000 1.139 31 T CB -0.494 68.382 68.868 0.012 0.000 0.874 31 T HN 0.451 nan 8.240 nan 0.000 0.455 32 N N 1.412 120.118 118.700 0.011 0.000 2.043 32 N HA -0.100 4.641 4.740 0.001 0.000 0.193 32 N C 1.930 177.449 175.510 0.014 0.000 1.037 32 N CA 1.073 54.130 53.050 0.011 0.000 0.851 32 N CB -0.312 38.181 38.487 0.009 0.000 1.027 32 N HN 0.360 nan 8.380 nan 0.000 0.422 33 E N 0.777 120.985 120.200 0.013 0.000 2.110 33 E HA -0.172 4.178 4.350 0.001 0.000 0.193 33 E C 1.974 178.583 176.600 0.016 0.000 0.988 33 E CA 0.708 57.118 56.400 0.016 0.000 0.804 33 E CB -0.263 29.445 29.700 0.014 0.000 0.745 33 E HN 0.365 nan 8.360 nan 0.000 0.458 34 Q N 1.085 120.892 119.800 0.012 0.000 2.084 34 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 34 Q C 2.114 178.119 176.000 0.008 0.000 0.978 34 Q CA 1.502 57.311 55.803 0.009 0.000 0.844 34 Q CB -0.038 28.704 28.738 0.007 0.000 0.898 34 Q HN 0.113 nan 8.270 nan 0.000 0.426 35 R N -0.192 120.314 120.500 0.011 0.000 2.091 35 R HA -0.123 4.217 4.340 0.001 0.000 0.238 35 R C 2.274 178.583 176.300 0.015 0.000 1.136 35 R CA 1.623 57.729 56.100 0.011 0.000 0.959 35 R CB -0.139 30.169 30.300 0.014 0.000 0.856 35 R HN 0.215 nan 8.270 nan 0.000 0.437 36 K N 0.076 120.492 120.400 0.027 0.000 2.057 36 K HA -0.152 4.169 4.320 0.001 0.000 0.207 36 K C 2.219 178.840 176.600 0.035 0.000 1.049 36 K CA 1.134 57.451 56.287 0.050 0.000 0.931 36 K CB 0.051 32.587 32.500 0.060 0.000 0.714 36 K HN 0.124 nan 8.250 nan 0.000 0.440 37 Q N 0.251 120.061 119.800 0.017 0.000 2.137 37 Q HA -0.058 4.282 4.340 0.001 0.000 0.198 37 Q C 2.286 178.268 176.000 -0.030 0.000 0.960 37 Q CA 0.888 56.692 55.803 0.001 0.000 0.847 37 Q CB -0.165 28.577 28.738 0.008 0.000 0.915 37 Q HN 0.128 nan 8.270 nan 0.000 0.448 38 V N 1.373 121.273 119.914 -0.023 0.000 2.343 38 V HA -0.235 3.885 4.120 0.001 0.000 0.247 38 V C 2.352 178.414 176.094 -0.053 0.000 1.051 38 V CA 1.798 64.078 62.300 -0.033 0.000 1.036 38 V CB -1.005 30.805 31.823 -0.022 0.000 0.654 38 V HN 0.309 nan 8.190 nan 0.000 0.451 39 A N -0.191 122.600 122.820 -0.050 0.000 2.019 39 A HA -0.062 4.258 4.320 0.001 0.000 0.219 39 A C 2.386 179.839 177.584 -0.220 0.000 1.164 39 A CA 1.831 53.828 52.037 -0.067 0.000 0.644 39 A CB -0.600 18.397 19.000 -0.005 0.000 0.805 39 A HN 0.567 nan 8.150 nan 0.000 0.449 40 A N -0.181 122.440 122.820 -0.331 0.000 1.930 40 A HA -0.004 4.317 4.320 0.001 0.000 0.217 40 A C 2.121 179.522 177.584 -0.305 0.000 1.175 40 A CA 1.420 53.062 52.037 -0.658 0.000 0.627 40 A CB -0.483 18.303 19.000 -0.357 0.000 0.815 40 A HN 0.476 nan 8.150 nan 0.000 0.443 41 L N -0.705 120.434 121.223 -0.139 0.000 2.109 41 L HA -0.100 4.241 4.340 0.001 0.000 0.207 41 L C 2.450 179.321 176.870 0.002 0.000 1.086 41 L CA 0.745 55.556 54.840 -0.048 0.000 0.760 41 L CB -0.504 41.536 42.059 -0.030 0.000 0.910 41 L HN 0.223 nan 8.230 nan 0.000 0.437 42 V N -0.867 119.037 119.914 -0.016 0.000 2.427 42 V HA -0.237 3.884 4.120 0.001 0.000 0.248 42 V C 2.585 178.752 176.094 0.122 0.000 1.051 42 V CA 1.818 64.151 62.300 0.055 0.000 1.048 42 V CB -0.283 31.553 31.823 0.022 0.000 0.666 42 V HN 0.358 nan 8.190 nan 0.000 0.456 43 S N -0.187 115.541 115.700 0.046 0.000 2.359 43 S HA -0.241 4.229 4.470 0.001 0.000 0.224 43 S C 2.251 176.952 174.600 0.168 0.000 1.035 43 S CA 1.914 60.195 58.200 0.135 0.000 1.018 43 S CB -0.416 62.798 63.200 0.023 0.000 0.876 43 S HN 0.617 nan 8.310 nan 0.000 0.448 44 S N 0.095 115.848 115.700 0.088 0.000 2.368 44 S HA -0.149 4.321 4.470 0.001 0.000 0.224 44 S C 1.734 176.402 174.600 0.113 0.000 1.029 44 S CA 1.242 59.499 58.200 0.097 0.000 0.988 44 S CB -0.564 62.675 63.200 0.065 0.000 0.838 44 S HN 0.625 nan 8.310 nan 0.000 0.462 45 Y N 1.922 122.235 120.300 0.023 0.000 2.128 45 Y HA -0.106 4.445 4.550 0.001 0.000 0.284 45 Y C 1.910 177.804 175.900 -0.010 0.000 1.154 45 Y CA 1.950 60.061 58.100 0.019 0.000 1.149 45 Y CB -0.476 37.996 38.460 0.020 0.000 0.976 45 Y HN 0.257 nan 8.280 nan 0.000 0.505 46 L N 0.279 121.476 121.223 -0.044 0.000 2.093 46 L HA -0.227 4.113 4.340 0.001 0.000 0.208 46 L C 2.364 179.131 176.870 -0.172 0.000 1.085 46 L CA 1.598 56.266 54.840 -0.287 0.000 0.755 46 L CB -0.785 41.115 42.059 -0.265 0.000 0.904 46 L HN 0.312 nan 8.230 nan 0.000 0.435 47 N N 0.611 119.373 118.700 0.104 0.000 2.094 47 N HA -0.220 4.520 4.740 0.001 0.000 0.191 47 N C 1.552 177.071 175.510 0.016 0.000 1.023 47 N CA 1.691 54.843 53.050 0.169 0.000 0.857 47 N CB -0.092 38.488 38.487 0.155 0.000 1.013 47 N HN 0.237 nan 8.380 nan 0.000 0.426 48 N N -0.179 118.487 118.700 -0.056 0.000 2.354 48 N HA 0.014 4.754 4.740 0.001 0.000 0.179 48 N C 0.647 176.081 175.510 -0.126 0.000 1.021 48 N CA 0.632 53.638 53.050 -0.073 0.000 0.887 48 N CB -0.157 38.295 38.487 -0.060 0.000 0.974 48 N HN 0.432 nan 8.380 nan 0.000 0.437 49 N N 0.151 118.697 118.700 -0.257 0.000 2.348 49 N HA 0.023 4.763 4.740 0.001 0.000 0.183 49 N C -0.070 175.382 175.510 -0.097 0.000 1.094 49 N CA -0.163 52.767 53.050 -0.200 0.000 0.885 49 N CB 0.892 39.158 38.487 -0.367 0.000 1.065 49 N HN 0.078 nan 8.380 nan 0.000 0.472 50 L N 3.743 124.784 121.223 -0.304 0.000 2.363 50 L HA 0.167 4.507 4.340 0.001 0.000 0.286 50 L C -0.137 176.663 176.870 -0.117 0.000 1.106 50 L CA -0.012 54.629 54.840 -0.332 0.000 0.859 50 L CB 0.182 41.872 42.059 -0.615 0.000 1.223 50 L HN -0.082 nan 8.230 nan 0.000 0.446 51 Q N 3.106 122.900 119.800 -0.010 0.000 2.312 51 Q HA 0.176 4.517 4.340 0.001 0.000 0.236 51 Q C -0.179 175.806 176.000 -0.024 0.000 0.965 51 Q CA -0.411 55.387 55.803 -0.008 0.000 0.894 51 Q CB 0.809 29.556 28.738 0.015 0.000 1.225 51 Q HN 0.753 nan 8.270 nan 0.000 0.478 52 E N -0.030 120.161 120.200 -0.014 0.000 2.568 52 E HA 0.253 4.604 4.350 0.001 0.000 0.262 52 E C 0.429 177.016 176.600 -0.022 0.000 0.961 52 E CA 0.321 56.711 56.400 -0.016 0.000 0.945 52 E CB -0.042 29.657 29.700 -0.002 0.000 0.924 52 E HN 0.752 nan 8.360 nan 0.000 0.467 56 V N 0.906 120.726 119.914 -0.157 0.000 2.487 56 V HA 0.712 4.832 4.120 0.001 0.000 0.298 56 V C 0.590 176.716 176.094 0.054 0.000 1.028 56 V CA -0.150 62.155 62.300 0.009 0.000 0.860 56 V CB 1.469 33.282 31.823 -0.017 0.000 0.991 56 V HN 1.781 nan 8.190 nan 0.000 0.427 57 A N 4.821 127.690 122.820 0.082 0.000 2.354 57 A HA 0.699 5.019 4.320 0.001 0.000 0.281 57 A C -0.387 177.269 177.584 0.120 0.000 1.174 57 A CA -0.241 51.834 52.037 0.064 0.000 0.828 57 A CB 0.493 19.511 19.000 0.029 0.000 1.099 57 A HN 0.725 nan 8.150 nan 0.000 0.516 58 V N 3.335 123.321 119.914 0.119 0.000 2.448 58 V HA 0.617 4.738 4.120 0.001 0.000 0.295 58 V C 1.027 177.216 176.094 0.159 0.000 1.025 58 V CA 0.043 62.430 62.300 0.145 0.000 0.859 58 V CB 1.422 33.331 31.823 0.143 0.000 0.988 58 V HN 1.130 nan 8.190 nan 0.000 0.431 59 G N 3.802 112.714 108.800 0.187 0.000 2.531 59 G HA2 0.582 4.542 3.960 0.001 0.000 0.281 59 G HA3 0.582 4.542 3.960 0.001 0.000 0.281 59 G C -0.480 174.482 174.900 0.103 0.000 1.382 59 G CA -0.435 44.786 45.100 0.202 0.000 1.045 59 G HN 0.751 nan 8.290 nan 0.000 0.533 60 Q N -2.158 117.685 119.800 0.072 0.000 2.385 60 Q HA 0.688 5.029 4.340 0.001 0.000 0.262 60 Q C 0.099 176.117 176.000 0.030 0.000 1.050 60 Q CA -0.499 55.332 55.803 0.047 0.000 0.903 60 Q CB 1.699 30.462 28.738 0.041 0.000 1.325 60 Q HN 1.807 nan 8.270 nan 0.000 0.485 61 G N -0.100 108.710 108.800 0.016 0.000 2.655 61 G HA2 -0.238 3.722 3.960 0.001 0.000 0.680 61 G HA3 -0.238 3.722 3.960 0.001 0.000 0.680 61 G C -0.034 174.872 174.900 0.011 0.000 1.302 61 G CA 0.018 45.124 45.100 0.011 0.000 0.872 61 G HN 0.663 nan 8.290 nan 0.000 0.540 62 Q N -0.261 119.545 119.800 0.011 0.000 2.119 62 Q HA -0.085 4.255 4.340 0.001 0.000 0.201 62 Q C 2.485 178.494 176.000 0.014 0.000 0.972 62 Q CA 1.483 57.292 55.803 0.010 0.000 0.847 62 Q CB -0.104 28.640 28.738 0.010 0.000 0.903 62 Q HN 0.552 nan 8.270 nan 0.000 0.433 63 N N 0.187 118.896 118.700 0.015 0.000 2.084 63 N HA -0.126 4.614 4.740 0.001 0.000 0.190 63 N C 1.934 177.453 175.510 0.016 0.000 1.030 63 N CA 1.273 54.331 53.050 0.013 0.000 0.849 63 N CB -0.263 38.229 38.487 0.008 0.000 1.012 63 N HN 0.070 nan 8.380 nan 0.000 0.423 64 V N 1.786 121.711 119.914 0.020 0.000 2.358 64 V HA -0.138 3.983 4.120 0.001 0.000 0.246 64 V C 2.497 178.607 176.094 0.028 0.000 1.047 64 V CA 1.649 63.966 62.300 0.028 0.000 1.035 64 V CB -0.987 30.858 31.823 0.036 0.000 0.658 64 V HN 0.270 nan 8.190 nan 0.000 0.452 65 A N 0.231 123.064 122.820 0.021 0.000 1.933 65 A HA -0.117 4.204 4.320 0.001 0.000 0.218 65 A C 2.428 180.025 177.584 0.022 0.000 1.175 65 A CA 1.948 53.995 52.037 0.016 0.000 0.628 65 A CB -0.739 18.265 19.000 0.007 0.000 0.814 65 A HN 0.581 nan 8.150 nan 0.000 0.444 66 A N -0.504 122.332 122.820 0.026 0.000 1.978 66 A HA -0.024 4.296 4.320 0.001 0.000 0.220 66 A C 2.173 179.794 177.584 0.063 0.000 1.170 66 A CA 1.837 53.897 52.037 0.039 0.000 0.636 66 A CB -0.788 18.232 19.000 0.032 0.000 0.810 66 A HN 0.413 nan 8.150 nan 0.000 0.448 67 V N -0.458 119.489 119.914 0.056 0.000 2.358 67 V HA -0.187 3.934 4.120 0.001 0.000 0.246 67 V C 2.982 179.138 176.094 0.102 0.000 1.047 67 V CA 1.752 64.102 62.300 0.082 0.000 1.035 67 V CB -1.139 30.729 31.823 0.075 0.000 0.658 67 V HN 0.597 nan 8.190 nan 0.000 0.452 68 A N -0.233 122.620 122.820 0.054 0.000 1.969 68 A HA -0.188 4.132 4.320 0.001 0.000 0.218 68 A C 1.822 179.412 177.584 0.011 0.000 1.169 68 A CA 1.781 53.828 52.037 0.018 0.000 0.635 68 A CB -0.396 18.590 19.000 -0.023 0.000 0.810 68 A HN 0.537 nan 8.150 nan 0.000 0.445 69 D N -1.473 118.945 120.400 0.029 0.000 2.350 69 D HA 0.066 4.706 4.640 0.001 0.000 0.213 69 D C 0.349 176.663 176.300 0.022 0.000 1.031 69 D CA 0.189 54.196 54.000 0.011 0.000 0.861 69 D CB -0.344 40.461 40.800 0.009 0.000 0.926 69 D HN 0.645 nan 8.370 nan 0.000 0.520 70 H N 0.831 119.887 119.070 -0.024 0.000 2.929 70 H HA 0.302 4.858 4.556 0.001 0.000 0.317 70 H C 0.308 175.607 175.328 -0.048 0.000 1.031 70 H CA -0.255 55.779 56.048 -0.023 0.000 1.466 70 H CB 0.819 30.578 29.762 -0.005 0.000 1.482 70 H HN -0.098 nan 8.280 nan 0.000 0.561 71 A N 4.975 127.424 122.820 -0.618 0.000 2.929 71 A HA 0.335 4.655 4.320 0.001 0.000 0.279 71 A C 1.066 178.378 177.584 -0.453 0.000 1.418 71 A CA 0.101 51.890 52.037 -0.413 0.000 1.035 71 A CB -0.805 18.043 19.000 -0.254 0.000 1.047 71 A HN 0.830 nan 8.150 nan 0.000 0.609 72 G N -0.509 107.986 108.800 -0.509 0.000 2.547 72 G HA2 0.505 4.466 3.960 0.001 0.000 0.291 72 G HA3 0.505 4.466 3.960 0.001 0.000 0.291 72 G C -0.119 174.730 174.900 -0.084 0.000 1.211 72 G CA -0.774 44.234 45.100 -0.154 0.000 0.950 72 G HN 0.349 nan 8.290 nan 0.000 0.504 73 I N 0.589 121.136 120.570 -0.038 0.000 2.396 73 I HA 0.286 4.457 4.170 0.001 0.000 0.289 73 I C 0.250 176.339 176.117 -0.046 0.000 1.056 73 I CA -0.252 61.018 61.300 -0.049 0.000 1.365 73 I CB 1.108 39.093 38.000 -0.024 0.000 1.407 73 I HN 0.246 nan 8.210 nan 0.000 0.509 74 V N 1.886 121.743 119.914 -0.096 0.000 2.823 74 V HA 0.542 4.663 4.120 0.001 0.000 0.312 74 V C 0.048 176.115 176.094 -0.046 0.000 1.072 74 V CA -0.622 61.626 62.300 -0.086 0.000 0.937 74 V CB 1.570 33.232 31.823 -0.268 0.000 1.013 74 V HN 0.636 nan 8.190 nan 0.000 0.430 75 T N 3.764 118.327 114.554 0.015 0.000 2.919 75 T HA 0.245 4.595 4.350 0.001 0.000 0.302 75 T C -0.066 174.666 174.700 0.054 0.000 1.031 75 T CA -0.124 61.993 62.100 0.028 0.000 1.127 75 T CB 0.485 69.375 68.868 0.038 0.000 0.952 75 T HN 0.804 nan 8.240 nan 0.000 0.540 76 Q N 3.187 123.011 119.800 0.041 0.000 2.286 76 Q HA 0.344 4.685 4.340 0.001 0.000 0.257 76 Q C 0.322 176.367 176.000 0.075 0.000 0.941 76 Q CA -0.246 55.594 55.803 0.062 0.000 0.912 76 Q CB 0.981 29.741 28.738 0.037 0.000 1.192 76 Q HN 0.603 nan 8.270 nan 0.000 0.410 77 R N 1.405 121.969 120.500 0.107 0.000 2.707 77 R HA 0.296 4.637 4.340 0.001 0.000 0.272 77 R C -1.010 175.335 176.300 0.074 0.000 1.011 77 R CA -0.785 55.359 56.100 0.074 0.000 0.893 77 R CB 0.441 30.775 30.300 0.057 0.000 1.233 77 R HN 0.340 nan 8.270 nan 0.000 0.464 78 N N 1.090 119.813 118.700 0.038 0.000 3.124 78 N HA 0.281 5.021 4.740 0.001 0.000 0.284 78 N C -1.116 174.386 175.510 -0.014 0.000 1.209 78 N CA 0.063 53.130 53.050 0.029 0.000 1.149 78 N CB 0.119 38.617 38.487 0.019 0.000 1.434 78 N HN 0.653 nan 8.380 nan 0.000 0.529 79 A N 2.025 124.821 122.820 -0.040 0.000 2.281 79 A HA 0.693 5.014 4.320 0.001 0.000 0.329 79 A C 0.143 177.557 177.584 -0.283 0.000 1.122 79 A CA -0.665 51.250 52.037 -0.204 0.000 0.850 79 A CB 1.105 19.896 19.000 -0.348 0.000 1.207 79 A HN 0.542 nan 8.150 nan 0.000 0.495 80 R N -0.424 119.835 120.500 -0.402 0.000 2.589 80 R HA 0.560 4.901 4.340 0.001 0.000 0.293 80 R C -1.874 174.067 176.300 -0.598 0.000 0.963 80 R CA -0.203 55.715 56.100 -0.303 0.000 0.905 80 R CB 1.354 31.569 30.300 -0.142 0.000 1.144 80 R HN 0.601 nan 8.270 nan 0.000 0.459 81 F N 1.743 121.682 119.950 -0.019 0.000 2.445 81 F HA 0.337 4.865 4.527 0.001 0.000 0.348 81 F C -0.255 175.529 175.800 -0.026 0.000 1.125 81 F CA -0.851 57.135 58.000 -0.023 0.000 0.983 81 F CB 1.808 40.797 39.000 -0.017 0.000 1.198 81 F HN 0.020 nan 8.300 nan 0.000 0.436 82 V N 2.345 122.310 119.914 0.085 0.000 2.417 82 V HA 0.341 4.461 4.120 0.001 0.000 0.291 82 V C 0.006 176.109 176.094 0.014 0.000 1.024 82 V CA -0.937 61.375 62.300 0.020 0.000 0.861 82 V CB 1.599 33.411 31.823 -0.019 0.000 0.985 82 V HN 0.740 nan 8.190 nan 0.000 0.436 83 S N 3.233 118.918 115.700 -0.025 0.000 2.537 83 S HA 0.295 4.765 4.470 0.001 0.000 0.286 83 S C 1.080 175.642 174.600 -0.063 0.000 1.299 83 S CA 0.264 58.442 58.200 -0.037 0.000 1.067 83 S CB 1.205 64.354 63.200 -0.085 0.000 0.864 83 S HN 1.028 nan 8.310 nan 0.000 0.494 84 A N 3.285 126.077 122.820 -0.048 0.000 2.348 84 A HA 0.510 4.830 4.320 0.001 0.000 0.224 84 A C 0.431 177.893 177.584 -0.203 0.000 1.227 84 A CA -0.058 51.875 52.037 -0.172 0.000 0.885 84 A CB -0.025 18.859 19.000 -0.194 0.000 0.933 84 A HN 0.785 nan 8.150 nan 0.000 0.506 85 I N -2.076 118.457 120.570 -0.062 0.000 2.918 85 I HA 0.602 4.773 4.170 0.001 0.000 0.301 85 I C 0.398 176.471 176.117 -0.075 0.000 1.312 85 I CA -0.952 60.327 61.300 -0.035 0.000 1.007 85 I CB 1.677 39.740 38.000 0.106 0.000 1.281 85 I HN 0.141 nan 8.210 nan 0.000 0.440 86 G N 3.053 111.790 108.800 -0.106 0.000 2.611 86 G HA2 0.484 4.444 3.960 0.001 0.000 0.273 86 G HA3 0.484 4.444 3.960 0.001 0.000 0.273 86 G C 0.009 174.845 174.900 -0.106 0.000 1.305 86 G CA -0.011 45.026 45.100 -0.105 0.000 1.010 86 G HN 0.888 nan 8.290 nan 0.000 0.509 87 G N -1.939 106.821 108.800 -0.066 0.000 2.451 87 G HA2 0.499 4.459 3.960 0.001 0.000 0.303 87 G HA3 0.499 4.459 3.960 0.001 0.000 0.303 87 G C -0.544 174.374 174.900 0.031 0.000 1.166 87 G CA -0.053 45.037 45.100 -0.017 0.000 0.884 87 G HN 0.667 nan 8.290 nan 0.000 0.514 88 T N -1.192 113.414 114.554 0.087 0.000 2.907 88 T HA 0.553 4.904 4.350 0.001 0.000 0.292 88 T C 0.073 174.900 174.700 0.211 0.000 1.043 88 T CA -0.613 61.592 62.100 0.174 0.000 1.003 88 T CB 0.827 69.767 68.868 0.121 0.000 1.084 88 T HN 0.747 nan 8.240 nan 0.000 0.483 95 I N 4.853 125.380 120.570 -0.071 0.000 2.379 95 I HA 0.136 4.307 4.170 0.001 0.000 0.290 95 I C 0.776 176.894 176.117 0.002 0.000 1.063 95 I CA -0.172 61.101 61.300 -0.046 0.000 1.351 95 I CB 0.459 38.438 38.000 -0.035 0.000 1.410 95 I HN 0.537 nan 8.210 nan 0.000 0.505 96 N N 4.044 122.776 118.700 0.053 0.000 2.458 96 N HA 0.067 4.807 4.740 0.001 0.000 0.258 96 N C 1.199 176.760 175.510 0.086 0.000 1.219 96 N CA 0.240 53.351 53.050 0.102 0.000 0.902 96 N CB 1.156 39.825 38.487 0.302 0.000 1.076 96 N HN 0.754 nan 8.380 nan 0.000 0.455 97 A N 2.560 125.407 122.820 0.045 0.000 1.940 97 A HA -0.229 4.092 4.320 0.001 0.000 0.219 97 A C 1.791 179.386 177.584 0.019 0.000 1.176 97 A CA 1.936 53.996 52.037 0.040 0.000 0.631 97 A CB -0.586 18.437 19.000 0.038 0.000 0.814 97 A HN 0.926 nan 8.150 nan 0.000 0.446 98 D N -1.044 119.345 120.400 -0.020 0.000 2.104 98 D HA -0.208 4.432 4.640 0.001 0.000 0.194 98 D C 1.820 178.064 176.300 -0.093 0.000 0.994 98 D CA 1.646 55.591 54.000 -0.092 0.000 0.830 98 D CB -0.372 40.326 40.800 -0.170 0.000 0.959 98 D HN 0.599 nan 8.370 nan 0.000 0.452 99 H N -0.111 118.946 119.070 -0.022 0.000 2.352 99 H HA -0.082 4.474 4.556 0.001 0.000 0.299 99 H C 2.460 177.770 175.328 -0.030 0.000 1.097 99 H CA 1.332 57.367 56.048 -0.021 0.000 1.311 99 H CB -0.200 29.552 29.762 -0.016 0.000 1.377 99 H HN 0.307 nan 8.280 nan 0.000 0.504 100 I N 0.040 120.668 120.570 0.096 0.000 2.226 100 I HA -0.297 3.874 4.170 0.001 0.000 0.245 100 I C 2.760 178.853 176.117 -0.039 0.000 1.100 100 I CA 0.866 62.181 61.300 0.024 0.000 1.374 100 I CB -0.353 37.663 38.000 0.027 0.000 1.057 100 I HN 0.225 nan 8.210 nan 0.000 0.413 101 C N 0.568 119.856 119.300 -0.019 0.000 2.429 101 C HA -0.135 4.326 4.460 0.001 0.000 0.277 101 C C 2.933 177.880 174.990 -0.071 0.000 1.262 101 C CA 0.794 59.797 59.018 -0.026 0.000 1.733 101 C CB -1.210 26.566 27.740 0.060 0.000 2.010 101 C HN 0.424 nan 8.230 nan 0.000 0.483 102 R N 0.391 120.867 120.500 -0.041 0.000 2.081 102 R HA -0.085 4.256 4.340 0.001 0.000 0.235 102 R C 2.479 178.747 176.300 -0.053 0.000 1.131 102 R CA 1.301 57.382 56.100 -0.032 0.000 0.960 102 R CB -0.232 30.051 30.300 -0.029 0.000 0.856 102 R HN 0.566 nan 8.270 nan 0.000 0.436 103 R N 0.338 120.802 120.500 -0.059 0.000 2.075 103 R HA -0.058 4.282 4.340 0.001 0.000 0.232 103 R C 2.345 178.559 176.300 -0.143 0.000 1.126 103 R CA 1.092 57.150 56.100 -0.070 0.000 0.963 103 R CB -0.403 29.874 30.300 -0.038 0.000 0.858 103 R HN 0.224 nan 8.270 nan 0.000 0.435 104 L N 0.371 121.430 121.223 -0.274 0.000 2.012 104 L HA -0.183 4.158 4.340 0.001 0.000 0.210 104 L C 2.733 179.283 176.870 -0.533 0.000 1.073 104 L CA 1.393 55.903 54.840 -0.549 0.000 0.748 104 L CB -0.653 40.687 42.059 -1.198 0.000 0.891 104 L HN 0.226 nan 8.230 nan 0.000 0.431 105 A N -0.022 122.574 122.820 -0.373 0.000 1.940 105 A HA -0.273 4.047 4.320 0.001 0.000 0.219 105 A C 2.398 180.015 177.584 0.056 0.000 1.176 105 A CA 2.104 54.169 52.037 0.046 0.000 0.631 105 A CB -0.470 18.620 19.000 0.151 0.000 0.814 105 A HN 0.373 nan 8.150 nan 0.000 0.446 106 K N -0.066 120.325 120.400 -0.014 0.000 2.057 106 K HA -0.169 4.151 4.320 0.001 0.000 0.206 106 K C 2.173 178.756 176.600 -0.029 0.000 1.050 106 K CA 1.719 58.001 56.287 -0.010 0.000 0.935 106 K CB -0.191 32.294 32.500 -0.025 0.000 0.715 106 K HN 0.457 nan 8.250 nan 0.000 0.439 107 K N -0.517 119.838 120.400 -0.075 0.000 2.025 107 K HA -0.165 4.156 4.320 0.001 0.000 0.207 107 K C 1.459 177.927 176.600 -0.219 0.000 1.049 107 K CA 1.550 57.730 56.287 -0.178 0.000 0.933 107 K CB -0.103 32.240 32.500 -0.261 0.000 0.714 107 K HN 0.209 nan 8.250 nan 0.000 0.438 108 Y N -0.492 119.808 120.300 0.001 0.000 2.482 108 Y HA 0.204 4.755 4.550 0.001 0.000 0.270 108 Y C 1.034 176.990 175.900 0.094 0.000 1.152 108 Y CA 0.483 58.631 58.100 0.081 0.000 1.292 108 Y CB 1.133 39.724 38.460 0.217 0.000 1.070 108 Y HN 0.391 nan 8.280 nan 0.000 0.528 109 G N 0.247 109.160 108.800 0.188 0.000 2.212 109 G HA2 -0.133 3.828 3.960 0.001 0.000 0.255 109 G HA3 -0.133 3.828 3.960 0.001 0.000 0.255 109 G C 0.475 175.468 174.900 0.156 0.000 1.062 109 G CA 0.066 45.247 45.100 0.134 0.000 0.815 109 G HN 0.705 nan 8.290 nan 0.000 0.497 110 G N -0.785 108.149 108.800 0.224 0.000 3.302 110 G HA2 0.943 4.904 3.960 0.001 0.000 0.170 110 G HA3 0.943 4.904 3.960 0.001 0.000 0.170 110 G C 0.174 175.177 174.900 0.172 0.000 1.119 110 G CA 0.756 45.966 45.100 0.183 0.000 0.826 110 G HN 1.741 nan 8.290 nan 0.000 0.646 111 S N -1.264 114.542 115.700 0.177 0.000 2.632 111 S HA 0.772 5.242 4.470 0.001 0.000 0.289 111 S C -0.565 174.149 174.600 0.190 0.000 1.115 111 S CA 0.059 58.343 58.200 0.140 0.000 0.889 111 S CB 1.716 64.959 63.200 0.073 0.000 1.116 111 S HN 1.495 nan 8.310 nan 0.000 0.486 112 S N -0.355 115.421 115.700 0.128 0.000 2.568 112 S HA 0.715 5.186 4.470 0.001 0.000 0.293 112 S C -1.049 173.580 174.600 0.048 0.000 1.089 112 S CA -0.744 57.528 58.200 0.121 0.000 0.945 112 S CB 1.586 64.840 63.200 0.090 0.000 1.077 112 S HN 0.961 nan 8.310 nan 0.000 0.485 113 E N 0.844 121.055 120.200 0.019 0.000 2.199 113 E HA 0.491 4.841 4.350 0.001 0.000 0.265 113 E C -1.089 175.441 176.600 -0.116 0.000 0.882 113 E CA -0.525 55.856 56.400 -0.031 0.000 0.759 113 E CB 1.591 31.278 29.700 -0.021 0.000 1.148 113 E HN 0.660 nan 8.360 nan 0.000 0.412 114 T N 3.869 118.274 114.554 -0.248 0.000 2.882 114 T HA 0.249 4.600 4.350 0.001 0.000 0.287 114 T C -0.515 173.820 174.700 -0.608 0.000 0.992 114 T CA -0.516 61.299 62.100 -0.476 0.000 1.076 114 T CB 0.613 69.053 68.868 -0.713 0.000 0.961 114 T HN 0.370 nan 8.240 nan 0.000 0.490 115 L N 4.295 125.262 121.223 -0.428 0.000 2.261 115 L HA 0.322 4.663 4.340 0.001 0.000 0.289 115 L C -0.783 175.866 176.870 -0.369 0.000 1.059 115 L CA -0.371 54.279 54.840 -0.315 0.000 0.816 115 L CB -0.226 41.732 42.059 -0.169 0.000 1.191 115 L HN 0.645 nan 8.230 nan 0.000 0.431 116 Y N 5.547 125.805 120.300 -0.070 0.000 2.851 116 Y HA 0.553 5.103 4.550 0.001 0.000 0.369 116 Y C 0.733 176.549 175.900 -0.140 0.000 1.226 116 Y CA 0.188 58.227 58.100 -0.101 0.000 1.949 116 Y CB -0.139 38.251 38.460 -0.117 0.000 2.059 116 Y HN 0.736 nan 8.280 nan 0.000 0.420 117 A N 1.326 124.132 122.820 -0.023 0.000 2.604 117 A HA 0.682 5.002 4.320 0.001 0.000 0.295 117 A C -3.016 174.573 177.584 0.009 0.000 1.067 117 A CA -1.808 50.213 52.037 -0.027 0.000 0.683 117 A CB 1.393 20.410 19.000 0.029 0.000 1.281 117 A HN 0.050 nan 8.150 nan 0.000 0.407 118 P HA 0.392 nan 4.420 nan 0.000 0.274 118 P C 0.867 178.128 177.300 -0.066 0.000 1.237 118 P CA 0.435 63.559 63.100 0.040 0.000 0.793 118 P CB 1.026 32.796 31.700 0.116 0.000 0.977 119 A N 1.098 123.788 122.820 -0.216 0.000 1.930 119 A HA -0.077 4.243 4.320 0.001 0.000 0.217 119 A C 0.257 177.436 177.584 -0.675 0.000 1.175 119 A CA 1.607 53.336 52.037 -0.514 0.000 0.627 119 A CB -0.985 17.523 19.000 -0.820 0.000 0.815 119 A HN 0.577 nan 8.150 nan 0.000 0.443 120 Y N -1.835 118.288 120.300 -0.296 0.000 2.499 120 Y HA 0.526 5.077 4.550 0.001 0.000 0.347 120 Y C -0.068 175.436 175.900 -0.661 0.000 0.987 120 Y CA -1.429 56.307 58.100 -0.607 0.000 1.044 120 Y CB 1.960 39.721 38.460 -1.164 0.000 1.245 120 Y HN 0.221 nan 8.280 nan 0.000 0.461 121 V N -1.250 118.563 119.914 -0.167 0.000 3.130 121 V HA 0.576 4.697 4.120 0.001 0.000 0.310 121 V C -0.181 176.069 176.094 0.259 0.000 1.158 121 V CA -1.008 61.326 62.300 0.057 0.000 1.029 121 V CB 2.234 34.003 31.823 -0.089 0.000 1.057 121 V HN 0.701 nan 8.190 nan 0.000 0.436 122 N N 0.721 119.629 118.700 0.347 0.000 2.409 122 N HA 0.108 4.849 4.740 0.001 0.000 0.179 122 N C -0.369 175.243 175.510 0.169 0.000 1.032 122 N CA 0.926 54.154 53.050 0.297 0.000 0.898 122 N CB -0.120 38.497 38.487 0.216 0.000 0.971 122 N HN 0.830 nan 8.380 nan 0.000 0.441 123 D N -1.769 118.685 120.400 0.091 0.000 2.857 123 D HA 0.181 4.822 4.640 0.001 0.000 0.227 123 D C -1.889 174.408 176.300 -0.006 0.000 1.192 123 D CA -1.332 52.696 54.000 0.047 0.000 0.857 123 D CB 2.727 43.547 40.800 0.033 0.000 1.645 123 D HN -0.143 nan 8.370 nan 0.000 0.482 124 P HA -0.066 nan 4.420 nan 0.000 0.223 124 P C 1.025 178.302 177.300 -0.039 0.000 1.151 124 P CA 0.739 63.829 63.100 -0.015 0.000 0.787 124 P CB 0.504 32.210 31.700 0.011 0.000 0.788 125 S N -0.105 115.577 115.700 -0.030 0.000 2.402 125 S HA -0.089 4.382 4.470 0.001 0.000 0.229 125 S C 1.812 176.361 174.600 -0.084 0.000 1.021 125 S CA 0.679 58.860 58.200 -0.032 0.000 0.974 125 S CB -0.930 62.266 63.200 -0.006 0.000 0.800 125 S HN 0.081 nan 8.310 nan 0.000 0.484 126 L N 2.097 123.228 121.223 -0.154 0.000 2.072 126 L HA 0.101 4.442 4.340 0.001 0.000 0.205 126 L C 2.311 178.791 176.870 -0.650 0.000 1.079 126 L CA 1.504 56.123 54.840 -0.368 0.000 0.752 126 L CB -0.520 41.332 42.059 -0.344 0.000 0.906 126 L HN 0.136 nan 8.230 nan 0.000 0.436 127 R N -1.099 119.167 120.500 -0.390 0.000 2.094 127 R HA -0.221 4.119 4.340 0.001 0.000 0.239 127 R C 2.472 178.690 176.300 -0.136 0.000 1.137 127 R CA 1.960 57.895 56.100 -0.274 0.000 0.943 127 R CB -0.615 29.619 30.300 -0.110 0.000 0.850 127 R HN 0.474 nan 8.270 nan 0.000 0.433 128 S N -0.443 115.212 115.700 -0.075 0.000 2.368 128 S HA -0.126 4.344 4.470 0.001 0.000 0.225 128 S C 1.970 176.605 174.600 0.057 0.000 1.030 128 S CA 1.245 59.446 58.200 0.003 0.000 0.999 128 S CB -0.259 62.945 63.200 0.007 0.000 0.844 128 S HN 0.556 nan 8.310 nan 0.000 0.459 129 A N 1.220 124.074 122.820 0.055 0.000 1.933 129 A HA 0.146 4.466 4.320 0.001 0.000 0.218 129 A C 0.865 178.701 177.584 0.420 0.000 1.175 129 A CA 0.780 52.940 52.037 0.203 0.000 0.628 129 A CB -0.641 18.492 19.000 0.223 0.000 0.814 129 A HN 0.504 nan 8.150 nan 0.000 0.444 133 H N 1.421 120.532 119.070 0.068 0.000 2.722 133 H HA 0.507 5.064 4.556 0.001 0.000 0.328 133 H C 1.247 176.592 175.328 0.029 0.000 1.067 133 H CA 0.932 57.006 56.048 0.044 0.000 1.447 133 H CB 1.581 31.364 29.762 0.035 0.000 1.469 133 H HN 0.272 nan 8.280 nan 0.000 0.544 134 A N 3.954 126.657 122.820 -0.194 0.000 1.948 134 A HA -0.194 4.126 4.320 0.001 0.000 0.220 134 A C 2.331 180.001 177.584 0.144 0.000 1.177 134 A CA 2.143 54.161 52.037 -0.033 0.000 0.636 134 A CB -0.685 18.244 19.000 -0.119 0.000 0.815 134 A HN 0.795 nan 8.150 nan 0.000 0.449 135 T N -0.186 114.603 114.554 0.391 0.000 2.821 135 T HA -0.067 4.283 4.350 0.001 0.000 0.267 135 T C 1.702 176.518 174.700 0.193 0.000 1.046 135 T CA 1.524 63.786 62.100 0.271 0.000 1.139 135 T CB -0.301 68.713 68.868 0.243 0.000 0.871 135 T HN 0.331 nan 8.240 nan 0.000 0.454 136 I N 0.922 121.613 120.570 0.201 0.000 2.286 136 I HA -0.031 4.139 4.170 0.001 0.000 0.245 136 I C 2.317 178.480 176.117 0.078 0.000 1.104 136 I CA 1.306 62.669 61.300 0.105 0.000 1.397 136 I CB -0.279 37.780 38.000 0.098 0.000 1.072 136 I HN 0.083 nan 8.210 nan 0.000 0.417 137 K N -0.004 120.452 120.400 0.092 0.000 2.147 137 K HA -0.217 4.103 4.320 0.001 0.000 0.205 137 K C 2.101 178.719 176.600 0.031 0.000 1.049 137 K CA 1.327 57.643 56.287 0.049 0.000 0.936 137 K CB -0.124 32.402 32.500 0.043 0.000 0.722 137 K HN 0.350 nan 8.250 nan 0.000 0.446 138 E N 0.139 120.366 120.200 0.045 0.000 2.072 138 E HA -0.148 4.203 4.350 0.001 0.000 0.191 138 E C 1.523 178.133 176.600 0.016 0.000 0.985 138 E CA 1.415 57.833 56.400 0.030 0.000 0.801 138 E CB 0.190 29.916 29.700 0.043 0.000 0.750 138 E HN 0.172 nan 8.360 nan 0.000 0.452 139 T N 1.384 115.949 114.554 0.019 0.000 2.777 139 T HA -0.068 4.283 4.350 0.001 0.000 0.266 139 T C 1.876 176.554 174.700 -0.036 0.000 1.040 139 T CA 0.792 62.885 62.100 -0.012 0.000 1.141 139 T CB -0.120 68.728 68.868 -0.032 0.000 0.868 139 T HN 0.148 nan 8.240 nan 0.000 0.444 140 L N 0.824 122.025 121.223 -0.036 0.000 2.131 140 L HA -0.099 4.241 4.340 0.001 0.000 0.210 140 L C 2.808 179.644 176.870 -0.055 0.000 1.092 140 L CA 0.906 55.709 54.840 -0.062 0.000 0.759 140 L CB -0.566 41.459 42.059 -0.056 0.000 0.903 140 L HN 0.245 nan 8.230 nan 0.000 0.435 141 S N -0.894 114.786 115.700 -0.032 0.000 2.383 141 S HA -0.162 4.309 4.470 0.001 0.000 0.227 141 S C 1.950 176.531 174.600 -0.032 0.000 1.026 141 S CA 0.903 59.086 58.200 -0.029 0.000 0.981 141 S CB -0.083 63.107 63.200 -0.016 0.000 0.818 141 S HN 0.406 nan 8.310 nan 0.000 0.472 142 Q N 1.053 120.835 119.800 -0.030 0.000 2.124 142 Q HA 0.044 4.384 4.340 0.001 0.000 0.202 142 Q C 2.385 178.361 176.000 -0.041 0.000 0.977 142 Q CA 1.461 57.245 55.803 -0.031 0.000 0.850 142 Q CB -0.749 27.973 28.738 -0.026 0.000 0.901 142 Q HN 0.580 nan 8.270 nan 0.000 0.429 143 A N 0.664 123.452 122.820 -0.054 0.000 1.968 143 A HA -0.134 4.186 4.320 0.001 0.000 0.217 143 A C 2.160 179.707 177.584 -0.063 0.000 1.169 143 A CA 1.251 53.250 52.037 -0.062 0.000 0.638 143 A CB -0.391 18.551 19.000 -0.097 0.000 0.812 143 A HN 0.243 nan 8.150 nan 0.000 0.446 144 R N -0.166 120.294 120.500 -0.066 0.000 2.115 144 R HA -0.050 4.290 4.340 0.001 0.000 0.230 144 R C 1.838 178.111 176.300 -0.045 0.000 1.111 144 R CA 1.576 57.640 56.100 -0.060 0.000 0.976 144 R CB -0.122 30.145 30.300 -0.055 0.000 0.870 144 R HN 0.432 nan 8.270 nan 0.000 0.445 145 K N 0.144 120.519 120.400 -0.042 0.000 2.437 145 K HA 0.173 4.494 4.320 0.001 0.000 0.198 145 K C -0.587 175.988 176.600 -0.042 0.000 1.024 145 K CA -0.043 56.221 56.287 -0.040 0.000 1.148 145 K CB 0.413 32.892 32.500 -0.034 0.000 0.860 145 K HN 0.139 nan 8.250 nan 0.000 0.515 146 A N 0.982 123.780 122.820 -0.037 0.000 2.351 146 A HA 0.116 4.437 4.320 0.001 0.000 0.257 146 A C 0.426 177.978 177.584 -0.053 0.000 1.087 146 A CA -0.318 51.704 52.037 -0.026 0.000 0.798 146 A CB 0.499 19.502 19.000 0.004 0.000 1.033 146 A HN 0.371 nan 8.150 nan 0.000 0.488 147 E N 0.216 120.376 120.200 -0.067 0.000 2.152 147 E HA 0.055 4.406 4.350 0.001 0.000 0.192 147 E C -0.617 175.709 176.600 -0.457 0.000 0.983 147 E CA 1.239 57.483 56.400 -0.261 0.000 0.818 147 E CB -0.080 29.445 29.700 -0.291 0.000 0.758 147 E HN 0.620 nan 8.360 nan 0.000 0.467 148 F N -1.007 118.928 119.950 -0.024 0.000 2.593 148 F HA 0.703 5.230 4.527 0.001 0.000 0.320 148 F C -0.312 175.499 175.800 0.018 0.000 1.060 148 F CA -1.420 56.589 58.000 0.014 0.000 0.940 148 F CB 1.696 40.709 39.000 0.022 0.000 1.268 148 F HN -0.259 nan 8.300 nan 0.000 0.475 149 A N 1.692 124.660 122.820 0.245 0.000 2.414 149 A HA 0.812 5.133 4.320 0.001 0.000 0.306 149 A C -2.135 175.558 177.584 0.182 0.000 1.054 149 A CA -0.638 51.509 52.037 0.184 0.000 0.724 149 A CB 1.642 20.731 19.000 0.149 0.000 1.267 149 A HN 0.713 nan 8.150 nan 0.000 0.418 150 L N 3.317 124.636 121.223 0.160 0.000 2.345 150 L HA 0.713 5.054 4.340 0.001 0.000 0.274 150 L C -0.694 176.236 176.870 0.100 0.000 0.999 150 L CA -0.348 54.565 54.840 0.122 0.000 0.849 150 L CB 1.388 43.520 42.059 0.121 0.000 1.220 150 L HN 0.897 nan 8.230 nan 0.000 0.422 151 V N 1.619 121.568 119.914 0.058 0.000 3.007 151 V HA 1.031 5.151 4.120 0.001 0.000 0.311 151 V C 0.167 176.249 176.094 -0.019 0.000 1.120 151 V CA -0.252 62.058 62.300 0.016 0.000 0.980 151 V CB 1.312 33.123 31.823 -0.019 0.000 1.033 151 V HN 0.764 nan 8.190 nan 0.000 0.429 152 G N 1.403 110.181 108.800 -0.037 0.000 2.434 152 G HA2 0.723 4.683 3.960 0.001 0.000 0.330 152 G HA3 0.723 4.683 3.960 0.001 0.000 0.330 152 G C -0.859 174.018 174.900 -0.039 0.000 1.155 152 G CA -0.936 44.148 45.100 -0.027 0.000 0.917 152 G HN 0.835 nan 8.290 nan 0.000 0.493 153 I N 1.322 121.887 120.570 -0.009 0.000 2.330 153 I HA 0.428 4.598 4.170 0.001 0.000 0.289 153 I C 0.833 176.982 176.117 0.053 0.000 1.001 153 I CA -0.461 60.862 61.300 0.038 0.000 1.193 153 I CB 1.662 39.689 38.000 0.045 0.000 1.345 153 I HN 0.517 nan 8.210 nan 0.000 0.461 154 G N 3.795 112.627 108.800 0.054 0.000 2.441 154 G HA2 0.460 4.421 3.960 0.001 0.000 0.334 154 G HA3 0.460 4.421 3.960 0.001 0.000 0.334 154 G C -1.062 173.864 174.900 0.044 0.000 1.161 154 G CA -0.327 44.804 45.100 0.052 0.000 0.935 154 G HN 0.451 nan 8.290 nan 0.000 0.488 158 E N 0.470 120.746 120.200 0.125 0.000 2.285 158 E HA 0.071 4.421 4.350 0.001 0.000 0.194 158 E C 0.994 177.702 176.600 0.181 0.000 0.997 158 E CA 0.627 57.114 56.400 0.145 0.000 0.845 158 E CB 0.188 29.968 29.700 0.133 0.000 0.782 158 E HN 0.130 nan 8.360 nan 0.000 0.491 159 N N 0.045 118.803 118.700 0.096 0.000 2.353 159 N HA -0.065 4.676 4.740 0.001 0.000 0.185 159 N C 1.540 176.759 175.510 -0.485 0.000 1.098 159 N CA 0.621 53.569 53.050 -0.170 0.000 0.872 159 N CB 0.387 38.949 38.487 0.124 0.000 0.970 159 N HN 0.091 nan 8.380 nan 0.000 0.467 160 S N 1.170 116.678 115.700 -0.319 0.000 2.461 160 S HA -0.180 4.290 4.470 0.001 0.000 0.246 160 S C 1.061 175.419 174.600 -0.404 0.000 1.007 160 S CA 0.508 58.369 58.200 -0.564 0.000 0.976 160 S CB -0.936 62.032 63.200 -0.386 0.000 0.763 160 S HN 0.487 nan 8.310 nan 0.000 0.508 164 K N 1.512 121.850 120.400 -0.104 0.000 2.209 164 K HA 0.001 4.321 4.320 0.001 0.000 0.204 164 K C 1.675 178.253 176.600 -0.036 0.000 1.048 164 K CA 1.914 58.162 56.287 -0.064 0.000 0.940 164 K CB -0.214 32.257 32.500 -0.048 0.000 0.729 164 K HN 0.500 nan 8.250 nan 0.000 0.451 165 L N 0.446 121.672 121.223 0.005 0.000 2.599 165 L HA 0.154 4.495 4.340 0.001 0.000 0.230 165 L C 1.002 177.707 176.870 -0.275 0.000 1.141 165 L CA 0.537 55.369 54.840 -0.014 0.000 0.877 165 L CB -0.006 42.202 42.059 0.248 0.000 1.009 165 L HN 0.677 nan 8.230 nan 0.000 0.447 166 G N -0.917 107.764 108.800 -0.197 0.000 2.141 166 G HA2 -0.307 3.654 3.960 0.001 0.000 0.242 166 G HA3 -0.307 3.654 3.960 0.001 0.000 0.242 166 G C 0.405 175.157 174.900 -0.246 0.000 0.982 166 G CA 0.014 44.971 45.100 -0.239 0.000 0.662 166 G HN 0.287 nan 8.290 nan 0.000 0.527 167 F N -1.111 118.881 119.950 0.071 0.000 2.754 167 F HA 0.607 5.134 4.527 0.001 0.000 0.297 167 F C 0.802 176.722 175.800 0.200 0.000 1.122 167 F CA 0.025 58.089 58.000 0.107 0.000 1.400 167 F CB 0.355 39.404 39.000 0.082 0.000 1.117 167 F HN 0.156 nan 8.300 nan 0.000 0.587 168 F N 0.157 120.156 119.950 0.082 0.000 2.615 168 F HA 0.354 4.881 4.527 0.001 0.000 0.312 168 F C 0.003 175.803 175.800 -0.000 0.000 1.119 168 F CA -1.884 56.140 58.000 0.040 0.000 0.979 168 F CB 0.868 39.888 39.000 0.033 0.000 1.266 168 F HN -0.181 nan 8.300 nan 0.000 0.444 169 T N 2.743 117.135 114.554 -0.269 0.000 2.899 169 T HA 0.345 4.695 4.350 0.001 0.000 0.295 169 T C -2.188 172.374 174.700 -0.230 0.000 1.033 169 T CA -1.470 60.497 62.100 -0.221 0.000 1.084 169 T CB 1.479 70.222 68.868 -0.209 0.000 0.979 169 T HN 0.362 nan 8.240 nan 0.000 0.532 170 P HA -0.101 nan 4.420 nan 0.000 0.216 170 P C 1.543 178.809 177.300 -0.056 0.000 1.153 170 P CA 1.152 64.207 63.100 -0.076 0.000 0.858 170 P CB 0.070 31.727 31.700 -0.073 0.000 0.789 171 K N 0.356 120.690 120.400 -0.111 0.000 2.032 171 K HA -0.209 4.112 4.320 0.001 0.000 0.209 171 K C 1.967 178.462 176.600 -0.175 0.000 1.048 171 K CA 1.655 57.875 56.287 -0.113 0.000 0.927 171 K CB -0.309 32.126 32.500 -0.110 0.000 0.712 171 K HN 0.088 nan 8.250 nan 0.000 0.441 172 E N -0.387 119.601 120.200 -0.353 0.000 2.118 172 E HA -0.208 4.142 4.350 0.001 0.000 0.195 172 E C 1.877 178.221 176.600 -0.426 0.000 0.992 172 E CA 1.261 57.310 56.400 -0.586 0.000 0.804 172 E CB -0.199 28.713 29.700 -1.313 0.000 0.741 172 E HN 0.311 nan 8.360 nan 0.000 0.458 173 F N 1.054 120.739 119.950 -0.443 0.000 2.102 173 F HA -0.218 4.309 4.527 0.001 0.000 0.298 173 F C 2.176 177.949 175.800 -0.046 0.000 1.105 173 F CA 1.107 59.078 58.000 -0.048 0.000 1.239 173 F CB -0.184 38.808 39.000 -0.014 0.000 0.991 173 F HN -0.203 nan 8.300 nan 0.000 0.474 174 V N 0.172 120.116 119.914 0.050 0.000 2.407 174 V HA -0.285 3.836 4.120 0.001 0.000 0.248 174 V C 2.148 178.183 176.094 -0.098 0.000 1.055 174 V CA 2.234 64.518 62.300 -0.027 0.000 1.049 174 V CB -0.658 31.172 31.823 0.011 0.000 0.662 174 V HN 0.339 nan 8.190 nan 0.000 0.455 175 E N 0.156 120.300 120.200 -0.094 0.000 2.150 175 E HA -0.151 4.199 4.350 0.001 0.000 0.193 175 E C 2.324 178.867 176.600 -0.095 0.000 0.985 175 E CA 1.122 57.469 56.400 -0.087 0.000 0.814 175 E CB -0.320 29.331 29.700 -0.082 0.000 0.752 175 E HN 0.611 nan 8.360 nan 0.000 0.466 176 A N 1.517 124.267 122.820 -0.116 0.000 1.908 176 A HA -0.247 4.073 4.320 0.001 0.000 0.218 176 A C 2.098 179.568 177.584 -0.190 0.000 1.181 176 A CA 1.709 53.660 52.037 -0.142 0.000 0.627 176 A CB -0.436 18.451 19.000 -0.187 0.000 0.818 176 A HN 0.103 nan 8.150 nan 0.000 0.445 177 R N -0.900 119.455 120.500 -0.242 0.000 2.062 177 R HA -0.008 4.332 4.340 0.001 0.000 0.229 177 R C 1.921 178.153 176.300 -0.113 0.000 1.128 177 R CA 1.279 57.262 56.100 -0.195 0.000 0.960 177 R CB -0.225 29.947 30.300 -0.214 0.000 0.855 177 R HN 0.413 nan 8.270 nan 0.000 0.432 178 L N 0.875 122.042 121.223 -0.093 0.000 2.068 178 L HA -0.052 4.289 4.340 0.001 0.000 0.204 178 L C 1.750 178.592 176.870 -0.046 0.000 1.076 178 L CA 1.422 56.227 54.840 -0.059 0.000 0.753 178 L CB -1.089 40.941 42.059 -0.048 0.000 0.910 178 L HN 0.283 nan 8.230 nan 0.000 0.439 179 N N -0.114 118.556 118.700 -0.049 0.000 2.220 179 N HA -0.097 4.644 4.740 0.001 0.000 0.182 179 N C 1.193 176.685 175.510 -0.031 0.000 1.023 179 N CA 1.011 54.040 53.050 -0.035 0.000 0.856 179 N CB 0.015 38.483 38.487 -0.033 0.000 0.997 179 N HN 0.265 nan 8.380 nan 0.000 0.429 180 D N -0.622 119.752 120.400 -0.043 0.000 2.360 180 D HA 0.163 4.804 4.640 0.001 0.000 0.210 180 D C 0.846 177.126 176.300 -0.035 0.000 1.047 180 D CA 0.331 54.310 54.000 -0.034 0.000 0.854 180 D CB 0.344 41.121 40.800 -0.038 0.000 0.936 180 D HN 0.297 nan 8.370 nan 0.000 0.514 181 G N 1.428 110.199 108.800 -0.049 0.000 2.160 181 G HA2 -0.261 3.699 3.960 0.001 0.000 0.251 181 G HA3 -0.261 3.699 3.960 0.001 0.000 0.251 181 G C 0.288 175.155 174.900 -0.054 0.000 1.008 181 G CA -0.329 44.747 45.100 -0.039 0.000 0.724 181 G HN 0.231 nan 8.290 nan 0.000 0.514 182 I N 1.139 121.648 120.570 -0.102 0.000 2.598 182 I HA 0.174 4.344 4.170 0.001 0.000 0.284 182 I C 1.804 177.813 176.117 -0.180 0.000 1.140 182 I CA 0.685 61.894 61.300 -0.151 0.000 1.420 182 I CB 0.983 38.857 38.000 -0.210 0.000 1.387 182 I HN 0.430 nan 8.210 nan 0.000 0.553 183 V N 3.183 122.969 119.914 -0.213 0.000 3.556 183 V HA 0.685 4.806 4.120 0.001 0.000 0.287 183 V C 0.541 176.467 176.094 -0.280 0.000 1.422 183 V CA 0.506 62.706 62.300 -0.168 0.000 1.038 183 V CB 0.357 32.162 31.823 -0.029 0.000 0.850 183 V HN 0.826 nan 8.190 nan 0.000 0.437 184 G N 0.652 109.050 108.800 -0.670 0.000 2.506 184 G HA2 0.552 4.513 3.960 0.001 0.000 0.292 184 G HA3 0.552 4.513 3.960 0.001 0.000 0.292 184 G C -2.350 171.980 174.900 -0.949 0.000 1.425 184 G CA -0.005 44.659 45.100 -0.726 0.000 0.788 184 G HN 0.579 nan 8.290 nan 0.000 0.490 185 D N -1.715 118.462 120.400 -0.372 0.000 2.419 185 D HA 0.686 5.327 4.640 0.001 0.000 0.234 185 D C -0.802 175.484 176.300 -0.023 0.000 1.014 185 D CA -0.830 52.996 54.000 -0.289 0.000 0.919 185 D CB 2.486 43.131 40.800 -0.259 0.000 1.366 185 D HN 0.516 nan 8.370 nan 0.000 0.490 186 I N 0.655 121.120 120.570 -0.174 0.000 2.418 186 I HA 0.501 4.672 4.170 0.001 0.000 0.287 186 I C 1.018 176.666 176.117 -0.782 0.000 1.008 186 I CA -0.025 61.113 61.300 -0.270 0.000 1.104 186 I CB 0.956 38.864 38.000 -0.154 0.000 1.264 186 I HN 0.846 nan 8.210 nan 0.000 0.438 187 G N 4.311 112.756 108.800 -0.592 0.000 2.189 187 G HA2 -0.270 3.690 3.960 0.001 0.000 0.267 187 G HA3 -0.270 3.690 3.960 0.001 0.000 0.267 187 G C 1.138 175.749 174.900 -0.481 0.000 0.975 187 G CA 0.372 45.068 45.100 -0.672 0.000 0.644 187 G HN 1.939 nan 8.290 nan 0.000 0.537 188 G N -1.248 107.297 108.800 -0.426 0.000 2.225 188 G HA2 -0.124 3.837 3.960 0.001 0.000 0.254 188 G HA3 -0.124 3.837 3.960 0.001 0.000 0.254 188 G C 0.938 175.728 174.900 -0.183 0.000 0.988 188 G CA 1.223 46.233 45.100 -0.150 0.000 0.625 188 G HN 1.933 nan 8.290 nan 0.000 0.527 189 F N -0.450 119.362 119.950 -0.231 0.000 2.724 189 F HA 0.684 5.212 4.527 0.001 0.000 0.306 189 F C 0.161 175.720 175.800 -0.402 0.000 1.100 189 F CA -0.492 57.373 58.000 -0.224 0.000 1.255 189 F CB 0.377 39.309 39.000 -0.113 0.000 1.072 189 F HN 0.056 nan 8.300 nan 0.000 0.589 190 D N -0.504 119.489 120.400 -0.678 0.000 2.583 190 D HA 0.465 5.105 4.640 0.001 0.000 0.248 190 D C -1.707 174.036 176.300 -0.927 0.000 1.209 190 D CA -0.530 53.114 54.000 -0.594 0.000 0.848 190 D CB 2.489 43.289 40.800 0.001 0.000 1.431 190 D HN -0.132 nan 8.370 nan 0.000 0.436 191 F N 0.881 120.848 119.950 0.028 0.000 2.576 191 F HA 0.640 5.167 4.527 0.001 0.000 0.313 191 F C -0.193 175.597 175.800 -0.018 0.000 1.078 191 F CA -0.924 56.999 58.000 -0.129 0.000 0.921 191 F CB 1.496 40.398 39.000 -0.163 0.000 1.232 191 F HN 0.185 nan 8.300 nan 0.000 0.459 192 F N -1.058 118.962 119.950 0.116 0.000 2.643 192 F HA 0.795 5.322 4.527 0.001 0.000 0.314 192 F C -1.083 174.742 175.800 0.042 0.000 1.096 192 F CA -1.503 56.531 58.000 0.056 0.000 0.953 192 F CB 1.334 40.340 39.000 0.010 0.000 1.345 192 F HN 0.246 nan 8.300 nan 0.000 0.468 193 K N 0.742 121.304 120.400 0.269 0.000 2.177 193 K HA 0.395 4.715 4.320 0.001 0.000 0.238 193 K C 0.391 177.136 176.600 0.241 0.000 1.015 193 K CA -0.878 55.507 56.287 0.163 0.000 0.922 193 K CB 1.610 34.169 32.500 0.099 0.000 1.127 193 K HN 0.689 nan 8.250 nan 0.000 0.469 194 L N 1.806 123.116 121.223 0.144 0.000 2.191 194 L HA -0.167 4.174 4.340 0.001 0.000 0.212 194 L C 1.328 178.260 176.870 0.104 0.000 1.103 194 L CA 1.992 56.913 54.840 0.135 0.000 0.769 194 L CB -0.555 41.553 42.059 0.081 0.000 0.908 194 L HN 0.759 nan 8.230 nan 0.000 0.438 195 D N -1.540 118.912 120.400 0.087 0.000 2.349 195 D HA 0.125 4.766 4.640 0.001 0.000 0.224 195 D C 1.619 177.952 176.300 0.054 0.000 1.029 195 D CA 0.685 54.722 54.000 0.062 0.000 0.879 195 D CB -0.252 40.578 40.800 0.049 0.000 0.906 195 D HN 0.368 nan 8.370 nan 0.000 0.528 196 G N 0.061 108.905 108.800 0.074 0.000 2.176 196 G HA2 -0.270 3.691 3.960 0.001 0.000 0.253 196 G HA3 -0.270 3.691 3.960 0.001 0.000 0.253 196 G C 0.491 175.423 174.900 0.053 0.000 0.979 196 G CA 0.505 45.620 45.100 0.025 0.000 0.641 196 G HN 0.782 nan 8.290 nan 0.000 0.530 197 T N -0.513 114.088 114.554 0.079 0.000 2.904 197 T HA 0.512 4.863 4.350 0.001 0.000 0.290 197 T C -0.273 174.496 174.700 0.115 0.000 1.018 197 T CA -0.240 61.906 62.100 0.076 0.000 1.075 197 T CB 1.775 70.678 68.868 0.058 0.000 0.986 197 T HN 0.062 nan 8.240 nan 0.000 0.523 198 D N 1.666 122.127 120.400 0.101 0.000 2.371 198 D HA 0.446 5.086 4.640 0.001 0.000 0.256 198 D C 0.022 176.380 176.300 0.097 0.000 1.193 198 D CA 0.039 54.111 54.000 0.120 0.000 0.881 198 D CB 0.746 41.606 40.800 0.101 0.000 1.143 198 D HN 0.854 nan 8.370 nan 0.000 0.473 199 A N 2.805 125.686 122.820 0.101 0.000 2.289 199 A HA 0.259 4.580 4.320 0.001 0.000 0.298 199 A C -0.148 177.473 177.584 0.061 0.000 1.208 199 A CA -0.954 51.121 52.037 0.065 0.000 0.845 199 A CB 0.352 19.377 19.000 0.041 0.000 1.125 199 A HN 0.510 nan 8.150 nan 0.000 0.517 200 D N 2.564 122.992 120.400 0.047 0.000 2.455 200 D HA 0.141 4.781 4.640 0.001 0.000 0.265 200 D C 0.050 176.363 176.300 0.023 0.000 1.284 200 D CA 0.635 54.659 54.000 0.040 0.000 0.944 200 D CB 0.217 41.035 40.800 0.031 0.000 1.121 200 D HN 0.274 nan 8.370 nan 0.000 0.525 201 T N 2.168 116.731 114.554 0.016 0.000 2.893 201 T HA 0.457 4.807 4.350 0.001 0.000 0.291 201 T C 0.530 175.214 174.700 -0.027 0.000 1.028 201 T CA -0.916 61.168 62.100 -0.026 0.000 0.995 201 T CB 0.920 69.726 68.868 -0.103 0.000 1.051 201 T HN 0.318 nan 8.240 nan 0.000 0.470 205 G N 0.767 109.567 108.800 -0.001 0.000 2.744 205 G HA2 -0.086 3.875 3.960 0.001 0.000 0.211 205 G HA3 -0.086 3.875 3.960 0.001 0.000 0.211 205 G C 1.012 175.910 174.900 -0.003 0.000 1.143 205 G CA 0.133 45.238 45.100 0.008 0.000 0.788 205 G HN -0.004 nan 8.290 nan 0.000 0.534 206 R N -0.023 120.458 120.500 -0.030 0.000 2.432 206 R HA 0.209 4.550 4.340 0.001 0.000 0.260 206 R C 0.284 176.637 176.300 0.089 0.000 0.935 206 R CA -0.039 56.061 56.100 -0.000 0.000 1.080 206 R CB 0.004 30.251 30.300 -0.088 0.000 1.155 206 R HN 0.371 nan 8.270 nan 0.000 0.531 207 V N -2.020 117.962 119.914 0.114 0.000 2.769 207 V HA 0.637 4.758 4.120 0.001 0.000 0.312 207 V C -0.237 175.885 176.094 0.046 0.000 1.061 207 V CA -1.061 61.315 62.300 0.127 0.000 0.931 207 V CB 2.659 34.640 31.823 0.263 0.000 1.010 207 V HN -0.055 nan 8.190 nan 0.000 0.433 208 I N 4.470 125.029 120.570 -0.018 0.000 2.354 208 I HA 0.874 5.045 4.170 0.001 0.000 0.286 208 I C 0.652 176.749 176.117 -0.034 0.000 1.007 208 I CA 0.215 61.511 61.300 -0.006 0.000 1.167 208 I CB 1.140 39.156 38.000 0.026 0.000 1.320 208 I HN 1.180 nan 8.210 nan 0.000 0.458 209 G N 5.505 114.276 108.800 -0.048 0.000 2.325 209 G HA2 0.306 4.266 3.960 0.001 0.000 0.295 209 G HA3 0.306 4.266 3.960 0.001 0.000 0.295 209 G C -1.060 173.683 174.900 -0.260 0.000 1.274 209 G CA -0.989 44.018 45.100 -0.155 0.000 0.857 209 G HN 0.317 nan 8.290 nan 0.000 0.499 210 L N 0.700 121.558 121.223 -0.608 0.000 2.473 210 L HA 0.415 4.756 4.340 0.001 0.000 0.265 210 L C 1.079 177.747 176.870 -0.335 0.000 1.243 210 L CA 0.050 54.528 54.840 -0.604 0.000 0.822 210 L CB 0.412 41.923 42.059 -0.913 0.000 1.101 210 L HN 0.896 nan 8.230 nan 0.000 0.507 214 D N 1.026 121.431 120.400 0.008 0.000 2.097 214 D HA -0.068 4.573 4.640 0.001 0.000 0.197 214 D C 1.923 178.225 176.300 0.003 0.000 0.984 214 D CA 1.112 55.103 54.000 -0.015 0.000 0.826 214 D CB 0.016 40.779 40.800 -0.062 0.000 0.973 214 D HN 0.275 nan 8.370 nan 0.000 0.460 215 L N 0.475 121.724 121.223 0.044 0.000 2.131 215 L HA -0.101 4.240 4.340 0.001 0.000 0.210 215 L C 2.610 179.494 176.870 0.023 0.000 1.092 215 L CA 0.672 55.548 54.840 0.059 0.000 0.759 215 L CB -0.246 41.882 42.059 0.115 0.000 0.903 215 L HN -0.047 nan 8.230 nan 0.000 0.435 216 R N -0.085 120.424 120.500 0.016 0.000 2.152 216 R HA -0.139 4.202 4.340 0.001 0.000 0.232 216 R C 1.683 177.978 176.300 -0.009 0.000 1.117 216 R CA 1.023 57.123 56.100 0.001 0.000 0.981 216 R CB 0.193 30.495 30.300 0.003 0.000 0.870 216 R HN 0.410 nan 8.270 nan 0.000 0.451 217 Q N -0.264 119.529 119.800 -0.011 0.000 2.282 217 Q HA 0.170 4.510 4.340 0.001 0.000 0.206 217 Q C 0.040 176.020 176.000 -0.032 0.000 0.878 217 Q CA 0.101 55.891 55.803 -0.021 0.000 0.944 217 Q CB 0.947 29.673 28.738 -0.020 0.000 1.100 217 Q HN 0.348 nan 8.270 nan 0.000 0.509 218 I N 3.074 123.626 120.570 -0.028 0.000 2.416 218 I HA 0.049 4.220 4.170 0.001 0.000 0.288 218 I C -1.439 174.639 176.117 -0.066 0.000 1.051 218 I CA -1.823 59.452 61.300 -0.043 0.000 1.375 218 I CB 1.315 39.305 38.000 -0.016 0.000 1.407 218 I HN -0.167 nan 8.210 nan 0.000 0.516 219 P HA -0.086 nan 4.420 nan 0.000 0.218 219 P C -0.200 177.018 177.300 -0.136 0.000 1.149 219 P CA 1.349 64.370 63.100 -0.132 0.000 0.817 219 P CB 0.210 31.794 31.700 -0.194 0.000 0.785 220 N N -0.672 117.926 118.700 -0.170 0.000 2.727 220 N HA 0.156 4.896 4.740 0.001 0.000 0.252 220 N C -1.281 174.258 175.510 0.048 0.000 1.283 220 N CA -0.246 52.752 53.050 -0.087 0.000 0.782 220 N CB 1.705 40.053 38.487 -0.232 0.000 1.199 220 N HN -0.193 nan 8.380 nan 0.000 0.520 221 V N 1.920 121.851 119.914 0.029 0.000 2.405 221 V HA 0.189 4.309 4.120 0.001 0.000 0.264 221 V C 0.474 176.586 176.094 0.031 0.000 1.048 221 V CA -0.407 61.922 62.300 0.049 0.000 0.966 221 V CB 1.158 32.993 31.823 0.020 0.000 1.015 221 V HN 0.155 nan 8.190 nan 0.000 0.477 222 V N 5.705 125.656 119.914 0.061 0.000 2.350 222 V HA 0.763 4.883 4.120 0.001 0.000 0.276 222 V C 0.513 176.599 176.094 -0.014 0.000 1.028 222 V CA -0.115 62.183 62.300 -0.004 0.000 0.860 222 V CB 1.084 32.925 31.823 0.029 0.000 0.990 222 V HN 0.973 nan 8.190 nan 0.000 0.453 226 S N -0.234 115.464 115.700 -0.003 0.000 2.819 226 S HA 0.377 4.847 4.470 0.001 0.000 0.249 226 S C -0.231 174.371 174.600 0.004 0.000 1.030 226 S CA 0.013 58.213 58.200 -0.001 0.000 1.052 226 S CB 0.112 63.313 63.200 0.002 0.000 1.017 226 S HN 0.625 nan 8.310 nan 0.000 0.576 227 E N 1.899 122.102 120.200 0.006 0.000 2.220 227 E HA 0.328 4.678 4.350 0.001 0.000 0.256 227 E C 0.370 176.975 176.600 0.009 0.000 0.881 227 E CA -0.354 56.052 56.400 0.010 0.000 0.766 227 E CB 1.731 31.440 29.700 0.016 0.000 1.187 227 E HN 0.302 nan 8.360 nan 0.000 0.419 228 S N 3.381 119.087 115.700 0.009 0.000 2.442 228 S HA -0.143 4.327 4.470 0.001 0.000 0.236 228 S C 1.600 176.208 174.600 0.013 0.000 1.007 228 S CA 0.463 58.668 58.200 0.009 0.000 0.965 228 S CB 0.045 63.251 63.200 0.010 0.000 0.773 228 S HN 0.372 nan 8.310 nan 0.000 0.504 229 R N 1.563 122.072 120.500 0.015 0.000 2.285 229 R HA 0.140 4.480 4.340 0.001 0.000 0.213 229 R C 0.981 177.294 176.300 0.021 0.000 1.068 229 R CA 0.744 56.854 56.100 0.018 0.000 1.004 229 R CB -0.372 29.938 30.300 0.018 0.000 0.873 229 R HN 0.582 nan 8.270 nan 0.000 0.467 230 K N -0.071 120.342 120.400 0.021 0.000 2.493 230 K HA 0.254 4.574 4.320 0.001 0.000 0.207 230 K C 1.321 177.937 176.600 0.027 0.000 1.033 230 K CA 0.115 56.419 56.287 0.028 0.000 1.161 230 K CB 0.779 33.298 32.500 0.031 0.000 0.873 230 K HN -0.020 nan 8.250 nan 0.000 0.491 231 A N 1.306 124.138 122.820 0.019 0.000 1.978 231 A HA -0.144 4.176 4.320 0.001 0.000 0.220 231 A C 1.982 179.580 177.584 0.022 0.000 1.170 231 A CA 1.184 53.228 52.037 0.012 0.000 0.636 231 A CB -0.413 18.594 19.000 0.013 0.000 0.810 231 A HN 0.264 nan 8.150 nan 0.000 0.448 232 L N -0.459 120.786 121.223 0.037 0.000 2.046 232 L HA -0.180 4.161 4.340 0.001 0.000 0.208 232 L C 2.811 179.739 176.870 0.096 0.000 1.077 232 L CA 1.663 56.535 54.840 0.053 0.000 0.747 232 L CB -0.672 41.415 42.059 0.047 0.000 0.896 232 L HN 0.361 nan 8.230 nan 0.000 0.432 233 S N -0.073 115.693 115.700 0.109 0.000 2.382 233 S HA -0.026 4.444 4.470 0.001 0.000 0.228 233 S C 1.185 175.920 174.600 0.225 0.000 1.027 233 S CA 0.669 59.001 58.200 0.219 0.000 0.991 233 S CB -0.198 63.088 63.200 0.144 0.000 0.823 233 S HN 0.156 nan 8.310 nan 0.000 0.469 237 A N 0.942 123.225 122.820 -0.896 0.000 1.902 237 A HA 0.235 4.556 4.320 0.001 0.000 0.217 237 A C 2.373 179.626 177.584 -0.552 0.000 1.181 237 A CA 1.678 53.044 52.037 -1.118 0.000 0.623 237 A CB -0.568 18.004 19.000 -0.713 0.000 0.818 237 A HN 0.425 nan 8.150 nan 0.000 0.443 238 L N -1.054 119.926 121.223 -0.404 0.000 2.083 238 L HA -0.184 4.156 4.340 0.001 0.000 0.209 238 L C 2.742 179.506 176.870 -0.177 0.000 1.083 238 L CA 1.353 55.999 54.840 -0.323 0.000 0.752 238 L CB -0.387 41.335 42.059 -0.561 0.000 0.899 238 L HN 0.348 nan 8.230 nan 0.000 0.433 239 R N -0.566 119.839 120.500 -0.159 0.000 2.237 239 R HA -0.107 4.233 4.340 0.001 0.000 0.219 239 R C 2.254 178.507 176.300 -0.079 0.000 1.080 239 R CA 1.525 57.590 56.100 -0.059 0.000 0.995 239 R CB -0.425 29.864 30.300 -0.019 0.000 0.875 239 R HN 0.520 nan 8.270 nan 0.000 0.462 240 T N -3.174 111.280 114.554 -0.166 0.000 2.962 240 T HA 0.019 4.370 4.350 0.001 0.000 0.270 240 T C 1.625 176.282 174.700 -0.071 0.000 1.088 240 T CA 0.957 62.985 62.100 -0.120 0.000 1.127 240 T CB 0.100 68.861 68.868 -0.180 0.000 0.883 240 T HN 0.397 nan 8.240 nan 0.000 0.493 241 G N 0.509 109.266 108.800 -0.072 0.000 2.179 241 G HA2 -0.334 3.626 3.960 0.001 0.000 0.260 241 G HA3 -0.334 3.626 3.960 0.001 0.000 0.260 241 G C 0.983 175.859 174.900 -0.041 0.000 0.977 241 G CA 0.623 45.701 45.100 -0.036 0.000 0.641 241 G HN 1.429 nan 8.290 nan 0.000 0.533 242 V N -1.337 118.539 119.914 -0.063 0.000 3.406 242 V HA 0.502 4.623 4.120 0.001 0.000 0.263 242 V C 1.379 177.446 176.094 -0.046 0.000 1.172 242 V CA 0.555 62.829 62.300 -0.044 0.000 1.140 242 V CB -0.181 31.623 31.823 -0.031 0.000 0.784 242 V HN 0.423 nan 8.190 nan 0.000 0.467 243 I N 2.057 122.585 120.570 -0.070 0.000 2.441 243 I HA 0.253 4.423 4.170 0.001 0.000 0.287 243 I C 0.726 176.816 176.117 -0.046 0.000 1.049 243 I CA -0.015 61.244 61.300 -0.069 0.000 1.381 243 I CB 1.103 39.035 38.000 -0.112 0.000 1.409 243 I HN 0.174 nan 8.210 nan 0.000 0.523 244 D N 4.542 124.919 120.400 -0.038 0.000 2.394 244 D HA 0.109 4.750 4.640 0.001 0.000 0.226 244 D C 0.071 176.342 176.300 -0.049 0.000 0.990 244 D CA 1.010 54.992 54.000 -0.029 0.000 0.902 244 D CB 0.965 41.755 40.800 -0.017 0.000 1.038 244 D HN 0.181 nan 8.370 nan 0.000 0.499 245 V N 2.307 122.170 119.914 -0.085 0.000 2.483 245 V HA 0.281 4.401 4.120 0.001 0.000 0.297 245 V C -0.776 175.235 176.094 -0.139 0.000 1.027 245 V CA -0.855 61.352 62.300 -0.155 0.000 0.855 245 V CB 2.424 34.049 31.823 -0.329 0.000 0.995 245 V HN -0.025 nan 8.190 nan 0.000 0.424 246 L N 5.107 126.259 121.223 -0.118 0.000 2.296 246 L HA 0.912 5.252 4.340 0.001 0.000 0.286 246 L C 0.158 176.967 176.870 -0.101 0.000 1.023 246 L CA -0.077 54.697 54.840 -0.110 0.000 0.812 246 L CB 1.261 43.254 42.059 -0.110 0.000 1.223 246 L HN 0.744 nan 8.230 nan 0.000 0.421 247 A N 3.742 126.506 122.820 -0.093 0.000 2.318 247 A HA 0.830 5.151 4.320 0.001 0.000 0.317 247 A C -0.235 177.316 177.584 -0.055 0.000 1.159 247 A CA -0.124 51.869 52.037 -0.074 0.000 0.799 247 A CB 1.299 20.253 19.000 -0.076 0.000 1.194 247 A HN 0.779 nan 8.150 nan 0.000 0.479 248 T N 0.155 114.683 114.554 -0.042 0.000 2.658 248 T HA 0.582 4.932 4.350 0.001 0.000 0.306 248 T C -0.233 174.455 174.700 -0.020 0.000 1.544 248 T CA 0.272 62.352 62.100 -0.033 0.000 0.991 248 T CB 0.748 69.590 68.868 -0.043 0.000 1.774 248 T HN 1.605 nan 8.240 nan 0.000 0.479 249 S N 0.297 115.989 115.700 -0.013 0.000 2.713 249 S HA 0.549 5.020 4.470 0.001 0.000 0.283 249 S C 1.474 176.074 174.600 -0.000 0.000 1.161 249 S CA -0.252 57.945 58.200 -0.005 0.000 0.999 249 S CB 0.989 64.188 63.200 -0.001 0.000 1.039 249 S HN 0.537 nan 8.310 nan 0.000 0.548 250 V N 1.728 121.644 119.914 0.004 0.000 2.287 250 V HA -0.177 3.943 4.120 0.001 0.000 0.248 250 V C 2.824 178.925 176.094 0.011 0.000 1.053 250 V CA 2.567 64.872 62.300 0.009 0.000 1.027 250 V CB -1.344 30.484 31.823 0.010 0.000 0.646 250 V HN 0.972 nan 8.190 nan 0.000 0.447 251 S N -1.300 114.406 115.700 0.010 0.000 2.368 251 S HA -0.235 4.236 4.470 0.001 0.000 0.225 251 S C 2.033 176.640 174.600 0.012 0.000 1.030 251 S CA 1.764 59.971 58.200 0.011 0.000 0.999 251 S CB -0.516 62.690 63.200 0.010 0.000 0.844 251 S HN 0.668 nan 8.310 nan 0.000 0.459 252 C N 1.714 121.017 119.300 0.006 0.000 2.429 252 C HA 0.169 4.630 4.460 0.001 0.000 0.277 252 C C 1.942 176.936 174.990 0.006 0.000 1.262 252 C CA -0.194 58.824 59.018 -0.000 0.000 1.733 252 C CB -1.567 26.165 27.740 -0.014 0.000 2.010 252 C HN 0.657 nan 8.230 nan 0.000 0.483 256 L N 0.724 121.993 121.223 0.076 0.000 2.046 256 L HA -0.093 4.248 4.340 0.001 0.000 0.208 256 L C 2.438 179.460 176.870 0.254 0.000 1.077 256 L CA 1.647 56.572 54.840 0.143 0.000 0.747 256 L CB -0.462 41.649 42.059 0.087 0.000 0.896 256 L HN 0.457 nan 8.230 nan 0.000 0.432 257 L N -0.448 120.885 121.223 0.185 0.000 2.093 257 L HA -0.198 4.143 4.340 0.001 0.000 0.208 257 L C 2.312 179.222 176.870 0.067 0.000 1.085 257 L CA 1.196 56.105 54.840 0.115 0.000 0.755 257 L CB -0.576 41.525 42.059 0.070 0.000 0.904 257 L HN 0.335 nan 8.230 nan 0.000 0.435 258 N N 0.453 119.191 118.700 0.062 0.000 2.084 258 N HA -0.173 4.567 4.740 0.001 0.000 0.190 258 N C 1.878 177.417 175.510 0.049 0.000 1.030 258 N CA 1.305 54.381 53.050 0.043 0.000 0.849 258 N CB -0.126 38.383 38.487 0.037 0.000 1.012 258 N HN 0.167 nan 8.380 nan 0.000 0.423 259 L N -0.336 120.930 121.223 0.072 0.000 2.046 259 L HA -0.102 4.238 4.340 0.001 0.000 0.208 259 L C 2.404 179.321 176.870 0.078 0.000 1.077 259 L CA 1.264 56.148 54.840 0.074 0.000 0.747 259 L CB -0.579 41.532 42.059 0.088 0.000 0.896 259 L HN 0.252 nan 8.230 nan 0.000 0.432 260 A N -0.216 122.665 122.820 0.102 0.000 1.898 260 A HA -0.195 4.125 4.320 0.001 0.000 0.216 260 A C 2.155 179.735 177.584 -0.006 0.000 1.181 260 A CA 1.432 53.498 52.037 0.048 0.000 0.620 260 A CB -0.388 18.591 19.000 -0.034 0.000 0.819 260 A HN 0.416 nan 8.150 nan 0.000 0.442 261 E N 0.040 120.235 120.200 -0.007 0.000 2.110 261 E HA -0.095 4.255 4.350 0.001 0.000 0.193 261 E C 0.295 176.893 176.600 -0.003 0.000 0.988 261 E CA 0.651 57.042 56.400 -0.015 0.000 0.804 261 E CB -0.027 29.668 29.700 -0.010 0.000 0.745 261 E HN 0.570 nan 8.360 nan 0.000 0.458 262 N N 0.000 118.706 118.700 0.010 0.000 1.763 262 N HA 0.000 4.740 4.740 0.001 0.000 0.220 262 N CA 0.000 53.057 53.050 0.012 0.000 0.885 262 N CB 0.000 38.496 38.487 0.015 0.000 1.341 262 N HN 0.000 nan 8.380 nan 0.000 0.667