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 2e76_1_C DATA FIRST_RESID 1 DATA SEQUENCE YPFWAQQTYP PTPREPTGRI VCANCHLAAK PAEVEVPQSV LPDTVFKAVV DATA SEQUENCE KIPYDTKLQQ VAADGSKVGL NVGAVLMLPE GFKIAPEERI PEELKKEVGD DATA SEQUENCE VYFQPYKEGQ DNVLLVGPLP GEQYQEIVFP VLSPNPTTDK NIHFGKYAIH DATA SEQUENCE LGANRGRGQI YPTGEKSNNN VFTASATGTI TKIAKEEDEY GNVKYQVSIQ DATA SEQUENCE TDSGKTVVDT IPAGPELIVS EGQAVKAGEA LTNNPNVGGF GQDDTEIVLQ DATA SEQUENCE DPNRVKWMIA FICLVMLAQL MLILKKKQVE KVQAAEMN 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.813 175.900 -0.145 0.000 1.272 1 Y CA 0.000 57.932 58.100 -0.279 0.000 1.940 1 Y CB 0.000 38.175 38.460 -0.474 0.000 1.050 2 P HA -0.239 nan 4.420 nan 0.000 0.216 2 P C 1.658 179.062 177.300 0.173 0.000 1.157 2 P CA 2.278 65.460 63.100 0.136 0.000 0.880 2 P CB -0.057 31.725 31.700 0.137 0.000 0.791 3 F N -0.937 119.015 119.950 0.004 0.000 2.065 3 F HA -0.202 4.325 4.527 0.000 0.000 0.298 3 F C 1.709 177.604 175.800 0.159 0.000 1.112 3 F CA 1.206 59.210 58.000 0.006 0.000 1.212 3 F CB -1.609 37.357 39.000 -0.058 0.000 0.975 3 F HN -0.129 nan 8.300 nan 0.000 0.476 4 W N 1.320 122.334 121.300 -0.477 0.000 2.480 4 W HA -0.027 4.633 4.660 0.000 0.000 0.257 4 W C 2.518 178.949 176.519 -0.146 0.000 1.235 4 W CA 0.939 58.049 57.345 -0.392 0.000 1.218 4 W CB -1.796 27.534 29.460 -0.217 0.000 1.131 4 W HN 0.340 nan 8.180 nan 0.000 0.606 5 A N 0.162 123.111 122.820 0.215 0.000 1.828 5 A HA -0.279 4.041 4.320 0.000 0.000 0.215 5 A C 2.023 179.745 177.584 0.229 0.000 1.203 5 A CA 2.008 54.221 52.037 0.294 0.000 0.614 5 A CB -1.242 17.952 19.000 0.324 0.000 0.844 5 A HN 0.283 nan 8.150 nan 0.000 0.445 6 Q N -1.325 118.488 119.800 0.022 0.000 2.065 6 Q HA -0.344 3.996 4.340 0.000 0.000 0.213 6 Q C 2.419 178.368 176.000 -0.086 0.000 1.012 6 Q CA 2.506 58.149 55.803 -0.267 0.000 0.876 6 Q CB -0.231 28.325 28.738 -0.304 0.000 0.954 6 Q HN 0.716 nan 8.270 nan 0.000 0.413 7 Q N -0.938 118.830 119.800 -0.053 0.000 2.061 7 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 7 Q C 1.877 177.805 176.000 -0.120 0.000 0.984 7 Q CA 2.172 57.934 55.803 -0.069 0.000 0.846 7 Q CB -0.114 28.553 28.738 -0.119 0.000 0.902 7 Q HN 0.429 nan 8.270 nan 0.000 0.421 8 T N -0.748 113.690 114.554 -0.193 0.000 3.014 8 T HA -0.024 4.326 4.350 0.000 0.000 0.263 8 T C -0.153 174.261 174.700 -0.477 0.000 1.078 8 T CA 0.618 62.459 62.100 -0.431 0.000 1.135 8 T CB -0.007 68.413 68.868 -0.747 0.000 0.895 8 T HN 0.221 nan 8.240 nan 0.000 0.480 9 Y N 0.460 120.800 120.300 0.068 0.000 2.748 9 Y HA 0.306 4.857 4.550 0.000 0.000 0.359 9 Y C -2.154 173.841 175.900 0.158 0.000 1.030 9 Y CA -2.406 55.759 58.100 0.108 0.000 1.169 9 Y CB 1.382 39.926 38.460 0.140 0.000 1.127 9 Y HN 0.071 nan 8.280 nan 0.000 0.644 10 P HA -0.136 nan 4.420 nan 0.000 0.214 10 P C -1.337 176.126 177.300 0.271 0.000 1.163 10 P CA 1.616 64.812 63.100 0.161 0.000 0.883 10 P CB -0.603 31.145 31.700 0.079 0.000 0.788 11 P HA 0.110 nan 4.420 nan 0.000 0.251 11 P C 0.039 177.456 177.300 0.195 0.000 1.223 11 P CA 1.238 64.455 63.100 0.194 0.000 0.796 11 P CB 0.388 32.154 31.700 0.110 0.000 1.068 12 T N -0.636 114.045 114.554 0.212 0.000 2.886 12 T HA 0.368 4.718 4.350 0.000 0.000 0.330 12 T C -2.671 171.934 174.700 -0.159 0.000 1.488 12 T CA -1.264 60.814 62.100 -0.035 0.000 1.054 12 T CB 1.567 70.383 68.868 -0.087 0.000 1.348 12 T HN -0.296 nan 8.240 nan 0.000 0.489 13 P HA 0.159 nan 4.420 nan 0.000 0.239 13 P C 0.041 177.232 177.300 -0.182 0.000 1.188 13 P CA 0.179 63.079 63.100 -0.333 0.000 0.794 13 P CB 0.152 31.532 31.700 -0.534 0.000 0.937 14 R N 0.346 120.744 120.500 -0.169 0.000 2.445 14 R HA 0.422 4.762 4.340 0.000 0.000 0.308 14 R C -0.847 175.405 176.300 -0.079 0.000 0.961 14 R CA -0.529 55.514 56.100 -0.095 0.000 0.862 14 R CB 1.312 31.578 30.300 -0.057 0.000 1.144 14 R HN -0.210 nan 8.270 nan 0.000 0.447 15 E N 3.854 124.013 120.200 -0.068 0.000 2.292 15 E HA 0.251 4.601 4.350 0.000 0.000 0.258 15 E C -1.843 174.743 176.600 -0.024 0.000 1.115 15 E CA -2.076 54.293 56.400 -0.052 0.000 0.929 15 E CB 0.495 30.161 29.700 -0.058 0.000 1.161 15 E HN 0.442 nan 8.360 nan 0.000 0.453 16 P HA -0.205 nan 4.420 nan 0.000 0.223 16 P C 0.879 178.178 177.300 -0.001 0.000 1.144 16 P CA 1.485 64.581 63.100 -0.006 0.000 0.783 16 P CB -0.094 31.603 31.700 -0.005 0.000 0.771 17 T N -4.950 109.601 114.554 -0.005 0.000 3.009 17 T HA 0.281 4.632 4.350 0.000 0.000 0.258 17 T C 1.492 176.190 174.700 -0.004 0.000 1.063 17 T CA 1.058 63.154 62.100 -0.006 0.000 1.139 17 T CB -0.593 68.269 68.868 -0.009 0.000 0.890 17 T HN 0.220 nan 8.240 nan 0.000 0.471 18 G N 0.987 109.790 108.800 0.004 0.000 2.155 18 G HA2 -0.157 3.803 3.960 0.000 0.000 0.130 18 G HA3 -0.157 3.803 3.960 0.000 0.000 0.130 18 G C 0.609 175.522 174.900 0.021 0.000 1.027 18 G CA 0.360 45.474 45.100 0.023 0.000 0.705 18 G HN 0.590 nan 8.290 nan 0.000 0.496 19 R N 0.149 120.655 120.500 0.011 0.000 2.055 19 R HA 0.511 4.851 4.340 0.000 0.000 0.228 19 R C 1.096 177.436 176.300 0.067 0.000 1.143 19 R CA 1.438 57.554 56.100 0.027 0.000 0.945 19 R CB -0.100 30.207 30.300 0.012 0.000 0.841 19 R HN 0.889 nan 8.270 nan 0.000 0.429 20 I N -0.026 120.555 120.570 0.019 0.000 7.371 20 I HA -0.234 3.936 4.170 0.000 0.000 0.126 20 I C 0.803 176.907 176.117 -0.022 0.000 1.839 20 I CA -0.039 61.284 61.300 0.037 0.000 2.037 20 I CB -0.187 37.934 38.000 0.202 0.000 3.641 20 I HN 0.146 nan 8.210 nan 0.000 0.169 21 V N 3.528 123.344 119.914 -0.164 0.000 2.453 21 V HA -0.237 3.884 4.120 0.000 0.000 0.247 21 V C 2.400 178.385 176.094 -0.182 0.000 1.048 21 V CA 1.717 63.800 62.300 -0.361 0.000 1.049 21 V CB -0.813 30.541 31.823 -0.782 0.000 0.672 21 V HN 1.080 nan 8.190 nan 0.000 0.457 22 C N 2.423 121.628 119.300 -0.157 0.000 2.294 22 C HA -0.352 4.108 4.460 0.000 0.000 0.265 22 C C 2.832 177.569 174.990 -0.421 0.000 1.115 22 C CA 1.923 60.734 59.018 -0.345 0.000 1.809 22 C CB -1.618 25.735 27.740 -0.644 0.000 2.010 22 C HN 0.782 nan 8.230 nan 0.000 0.425 23 A N 0.715 123.248 122.820 -0.477 0.000 2.304 23 A HA -0.095 4.226 4.320 0.000 0.000 0.203 23 A C 1.497 179.088 177.584 0.012 0.000 1.309 23 A CA 1.627 53.612 52.037 -0.087 0.000 0.814 23 A CB -0.789 18.432 19.000 0.367 0.000 0.744 23 A HN 0.858 nan 8.150 nan 0.000 0.521 24 N N -2.079 116.620 118.700 -0.001 0.000 2.254 24 N HA 0.087 4.827 4.740 0.000 0.000 0.190 24 N C 0.722 176.260 175.510 0.048 0.000 1.107 24 N CA 0.730 53.808 53.050 0.047 0.000 0.869 24 N CB 0.307 38.858 38.487 0.106 0.000 0.983 24 N HN 0.518 nan 8.380 nan 0.000 0.487 25 C N -1.775 117.558 119.300 0.055 0.000 3.774 25 C HA 0.208 4.668 4.460 0.000 0.000 0.575 25 C C 0.343 175.330 174.990 -0.005 0.000 1.308 25 C CA -0.345 58.691 59.018 0.030 0.000 2.576 25 C CB 0.211 28.024 27.740 0.122 0.000 3.741 25 C HN 0.311 nan 8.230 nan 0.000 0.502 26 H N 1.730 120.736 119.070 -0.108 0.000 2.761 26 H HA 0.283 4.839 4.556 0.000 0.000 0.284 26 H C 0.407 175.726 175.328 -0.015 0.000 1.105 26 H CA 0.243 56.239 56.048 -0.087 0.000 1.352 26 H CB 0.827 30.499 29.762 -0.150 0.000 1.423 26 H HN 0.374 nan 8.280 nan 0.000 0.464 27 L N 2.076 123.330 121.223 0.051 0.000 2.554 27 L HA 0.199 4.539 4.340 0.000 0.000 0.225 27 L C 1.449 178.369 176.870 0.082 0.000 1.104 27 L CA -0.018 54.854 54.840 0.054 0.000 0.866 27 L CB 0.203 42.261 42.059 -0.003 0.000 1.047 27 L HN 0.472 nan 8.230 nan 0.000 0.468 28 A N 0.720 123.599 122.820 0.100 0.000 2.346 28 A HA 0.663 4.983 4.320 0.000 0.000 0.252 28 A C 0.132 177.795 177.584 0.133 0.000 1.089 28 A CA 0.108 52.203 52.037 0.096 0.000 0.797 28 A CB 0.326 19.382 19.000 0.094 0.000 1.047 28 A HN 0.186 nan 8.150 nan 0.000 0.494 29 A N 1.618 124.491 122.820 0.089 0.000 2.304 29 A HA 0.677 4.997 4.320 0.000 0.000 0.314 29 A C -0.445 177.168 177.584 0.048 0.000 1.187 29 A CA -0.752 51.325 52.037 0.066 0.000 0.810 29 A CB 0.742 19.758 19.000 0.028 0.000 1.183 29 A HN 0.678 nan 8.150 nan 0.000 0.487 30 K N 3.189 123.614 120.400 0.041 0.000 2.469 30 K HA 0.553 4.873 4.320 0.000 0.000 0.254 30 K C -3.172 173.421 176.600 -0.011 0.000 0.939 30 K CA -2.044 54.262 56.287 0.032 0.000 0.812 30 K CB 2.225 34.769 32.500 0.073 0.000 1.301 30 K HN 0.500 nan 8.250 nan 0.000 0.433 31 P HA 0.118 nan 4.420 nan 0.000 0.269 31 P C -1.009 176.273 177.300 -0.031 0.000 1.209 31 P CA -0.181 62.898 63.100 -0.035 0.000 0.776 31 P CB 0.749 32.442 31.700 -0.011 0.000 0.876 32 A N 1.930 124.711 122.820 -0.066 0.000 2.393 32 A HA 0.517 4.837 4.320 0.000 0.000 0.306 32 A C -0.302 177.259 177.584 -0.039 0.000 1.050 32 A CA -0.629 51.381 52.037 -0.046 0.000 0.724 32 A CB 1.448 20.395 19.000 -0.088 0.000 1.248 32 A HN 0.612 nan 8.150 nan 0.000 0.424 33 E N 0.635 120.831 120.200 -0.007 0.000 2.303 33 E HA 0.797 5.147 4.350 0.000 0.000 0.254 33 E C -1.630 174.969 176.600 -0.002 0.000 0.979 33 E CA -0.704 55.691 56.400 -0.009 0.000 0.843 33 E CB 1.982 31.687 29.700 0.009 0.000 1.245 33 E HN 0.463 nan 8.360 nan 0.000 0.413 34 V N 2.515 122.425 119.914 -0.007 0.000 2.795 34 V HA 0.093 4.213 4.120 0.000 0.000 0.272 34 V C -1.518 174.574 176.094 -0.004 0.000 1.130 34 V CA -0.664 61.629 62.300 -0.012 0.000 0.931 34 V CB 1.401 33.197 31.823 -0.047 0.000 1.062 34 V HN 0.678 nan 8.190 nan 0.000 0.476 35 E N 4.196 124.410 120.200 0.023 0.000 2.250 35 E HA 0.871 5.221 4.350 0.000 0.000 0.269 35 E C -0.442 176.192 176.600 0.057 0.000 1.018 35 E CA -0.935 55.484 56.400 0.032 0.000 0.873 35 E CB 2.912 32.637 29.700 0.042 0.000 1.134 35 E HN 0.639 nan 8.360 nan 0.000 0.403 36 V N -1.425 118.526 119.914 0.062 0.000 3.242 36 V HA 0.556 4.676 4.120 0.000 0.000 0.298 36 V C -2.885 173.241 176.094 0.053 0.000 1.352 36 V CA -1.936 60.434 62.300 0.118 0.000 1.052 36 V CB 1.237 33.123 31.823 0.105 0.000 1.101 36 V HN 0.629 nan 8.190 nan 0.000 0.446 37 P HA 0.335 nan 4.420 nan 0.000 0.275 37 P C 0.234 177.503 177.300 -0.051 0.000 1.266 37 P CA -0.267 62.825 63.100 -0.013 0.000 0.793 37 P CB 0.574 32.246 31.700 -0.046 0.000 1.074 38 Q N -0.317 119.461 119.800 -0.035 0.000 2.062 38 Q HA 0.030 4.370 4.340 0.000 0.000 0.196 38 Q C -0.162 175.813 176.000 -0.043 0.000 0.967 38 Q CA 1.369 57.152 55.803 -0.033 0.000 0.832 38 Q CB 0.031 28.759 28.738 -0.017 0.000 0.899 38 Q HN 0.418 nan 8.270 nan 0.000 0.442 39 S N 0.443 116.116 115.700 -0.044 0.000 2.500 39 S HA 0.526 4.997 4.470 0.000 0.000 0.301 39 S C -0.589 173.963 174.600 -0.081 0.000 1.092 39 S CA -0.793 57.383 58.200 -0.039 0.000 1.030 39 S CB 2.088 65.287 63.200 -0.001 0.000 1.031 39 S HN 0.192 nan 8.310 nan 0.000 0.483 40 V N 1.546 121.410 119.914 -0.083 0.000 2.667 40 V HA 0.614 4.734 4.120 0.000 0.000 0.308 40 V C 0.023 176.144 176.094 0.045 0.000 1.048 40 V CA -1.133 61.125 62.300 -0.071 0.000 0.928 40 V CB 0.926 32.636 31.823 -0.187 0.000 1.004 40 V HN 0.780 nan 8.190 nan 0.000 0.444 41 L N 3.288 124.543 121.223 0.053 0.000 2.472 41 L HA 0.379 4.719 4.340 0.000 0.000 0.260 41 L C -1.948 174.980 176.870 0.096 0.000 1.209 41 L CA -1.276 53.621 54.840 0.095 0.000 0.817 41 L CB 1.305 43.407 42.059 0.072 0.000 1.106 41 L HN 0.529 nan 8.230 nan 0.000 0.479 42 P HA 0.065 nan 4.420 nan 0.000 0.277 42 P C -0.863 176.442 177.300 0.008 0.000 1.271 42 P CA -0.278 62.846 63.100 0.040 0.000 0.795 42 P CB 0.327 32.057 31.700 0.051 0.000 1.101 43 D N -1.445 118.925 120.400 -0.051 0.000 2.810 43 D HA -0.146 4.494 4.640 0.000 0.000 0.224 43 D C -1.018 175.290 176.300 0.013 0.000 1.222 43 D CA 1.213 55.191 54.000 -0.036 0.000 0.698 43 D CB -1.367 39.418 40.800 -0.024 0.000 0.961 43 D HN 0.209 nan 8.370 nan 0.000 0.403 44 T N 0.253 114.836 114.554 0.049 0.000 2.893 44 T HA 0.526 4.876 4.350 0.000 0.000 0.293 44 T C -0.095 174.710 174.700 0.175 0.000 1.027 44 T CA -0.687 61.481 62.100 0.114 0.000 0.988 44 T CB 1.863 70.820 68.868 0.149 0.000 1.043 44 T HN -0.040 nan 8.240 nan 0.000 0.461 45 V N 4.772 124.761 119.914 0.126 0.000 2.583 45 V HA 0.682 4.803 4.120 0.000 0.000 0.287 45 V C -0.308 175.902 176.094 0.193 0.000 1.051 45 V CA -0.286 62.069 62.300 0.092 0.000 1.010 45 V CB -0.040 31.800 31.823 0.029 0.000 0.988 45 V HN 0.833 nan 8.190 nan 0.000 0.478 46 F N 1.601 121.592 119.950 0.068 0.000 2.662 46 F HA 0.704 5.231 4.527 0.000 0.000 0.312 46 F C -0.696 175.153 175.800 0.081 0.000 1.113 46 F CA -1.590 56.455 58.000 0.075 0.000 0.951 46 F CB 1.798 40.851 39.000 0.089 0.000 1.344 46 F HN 0.407 nan 8.300 nan 0.000 0.462 47 K N 1.666 122.194 120.400 0.213 0.000 2.174 47 K HA 0.797 5.117 4.320 0.000 0.000 0.275 47 K C -1.239 175.449 176.600 0.147 0.000 1.015 47 K CA -0.514 55.824 56.287 0.084 0.000 0.933 47 K CB 1.325 33.902 32.500 0.129 0.000 1.025 47 K HN 1.019 nan 8.250 nan 0.000 0.463 48 A N 3.822 126.673 122.820 0.051 0.000 2.311 48 A HA 0.384 4.705 4.320 0.000 0.000 0.306 48 A C -1.076 176.600 177.584 0.153 0.000 1.189 48 A CA -0.805 51.304 52.037 0.120 0.000 0.791 48 A CB 1.271 20.288 19.000 0.029 0.000 1.172 48 A HN 0.484 nan 8.150 nan 0.000 0.481 49 V N 3.851 123.848 119.914 0.140 0.000 2.389 49 V HA 0.143 4.263 4.120 0.000 0.000 0.264 49 V C 0.392 176.571 176.094 0.143 0.000 1.049 49 V CA -0.332 62.066 62.300 0.164 0.000 0.932 49 V CB 1.020 32.921 31.823 0.130 0.000 1.011 49 V HN 0.622 nan 8.190 nan 0.000 0.475 50 V N 6.452 126.501 119.914 0.225 0.000 2.555 50 V HA 0.214 4.334 4.120 0.000 0.000 0.286 50 V C 0.380 176.569 176.094 0.159 0.000 1.044 50 V CA -0.245 62.158 62.300 0.173 0.000 1.026 50 V CB 1.378 33.355 31.823 0.256 0.000 0.981 50 V HN 0.817 nan 8.190 nan 0.000 0.480 51 K N 5.424 125.887 120.400 0.106 0.000 2.185 51 K HA 0.629 4.949 4.320 0.000 0.000 0.269 51 K C -0.484 176.172 176.600 0.093 0.000 0.987 51 K CA -0.193 56.156 56.287 0.103 0.000 0.865 51 K CB 1.496 34.044 32.500 0.080 0.000 1.090 51 K HN 0.541 nan 8.250 nan 0.000 0.450 52 I N 4.530 125.166 120.570 0.111 0.000 2.956 52 I HA 0.208 4.378 4.170 0.000 0.000 0.311 52 I C -2.400 173.791 176.117 0.123 0.000 1.436 52 I CA -1.887 59.470 61.300 0.094 0.000 0.872 52 I CB 0.996 39.042 38.000 0.078 0.000 2.099 52 I HN 0.275 nan 8.210 nan 0.000 0.624 53 P HA 0.134 nan 4.420 nan 0.000 0.271 53 P C -1.143 176.330 177.300 0.287 0.000 1.216 53 P CA 0.408 63.625 63.100 0.195 0.000 0.776 53 P CB 0.306 32.078 31.700 0.121 0.000 0.881 54 Y N -0.934 119.396 120.300 0.051 0.000 2.609 54 Y HA 0.476 5.026 4.550 0.000 0.000 0.336 54 Y C -1.000 174.924 175.900 0.040 0.000 1.129 54 Y CA -1.707 56.422 58.100 0.048 0.000 1.040 54 Y CB 1.060 39.556 38.460 0.060 0.000 1.310 54 Y HN 0.137 nan 8.280 nan 0.000 0.460 55 D N 2.357 122.672 120.400 -0.141 0.000 2.342 55 D HA 0.043 4.683 4.640 0.000 0.000 0.260 55 D C 1.266 177.309 176.300 -0.427 0.000 1.278 55 D CA 1.021 54.892 54.000 -0.215 0.000 0.910 55 D CB 1.579 42.319 40.800 -0.101 0.000 1.079 55 D HN 0.823 nan 8.370 nan 0.000 0.496 56 T N 3.030 117.339 114.554 -0.408 0.000 2.635 56 T HA -0.206 4.144 4.350 0.000 0.000 0.267 56 T C 1.243 175.766 174.700 -0.295 0.000 1.040 56 T CA 0.918 62.741 62.100 -0.462 0.000 1.156 56 T CB -0.093 68.646 68.868 -0.215 0.000 0.863 56 T HN 0.131 nan 8.240 nan 0.000 0.430 57 K N 2.777 123.076 120.400 -0.169 0.000 3.358 57 K HA 0.247 4.567 4.320 0.000 0.000 0.297 57 K C -0.242 176.309 176.600 -0.081 0.000 1.064 57 K CA -0.091 56.137 56.287 -0.098 0.000 1.144 57 K CB -1.303 31.160 32.500 -0.061 0.000 1.289 57 K HN 0.619 nan 8.250 nan 0.000 0.372 58 L N -2.971 118.195 121.223 -0.095 0.000 2.491 58 L HA 0.593 4.933 4.340 0.000 0.000 0.254 58 L C -0.795 176.077 176.870 0.003 0.000 1.048 58 L CA -1.201 53.618 54.840 -0.035 0.000 0.855 58 L CB 1.023 43.066 42.059 -0.025 0.000 1.466 58 L HN -0.056 nan 8.230 nan 0.000 0.409 59 Q N -0.174 119.645 119.800 0.030 0.000 2.433 59 Q HA 0.749 5.089 4.340 0.000 0.000 0.279 59 Q C -1.319 174.720 176.000 0.066 0.000 1.105 59 Q CA -0.749 55.089 55.803 0.058 0.000 0.815 59 Q CB 2.815 31.581 28.738 0.047 0.000 1.403 59 Q HN 0.745 nan 8.270 nan 0.000 0.435 60 Q N -0.855 118.993 119.800 0.080 0.000 2.306 60 Q HA 0.726 5.066 4.340 0.000 0.000 0.269 60 Q C -0.825 175.211 176.000 0.060 0.000 1.053 60 Q CA -1.014 54.833 55.803 0.072 0.000 0.879 60 Q CB 1.192 29.980 28.738 0.084 0.000 1.344 60 Q HN 0.304 nan 8.270 nan 0.000 0.464 61 V N 0.907 120.852 119.914 0.052 0.000 2.686 61 V HA 0.505 4.625 4.120 0.000 0.000 0.295 61 V C 0.032 176.162 176.094 0.060 0.000 1.055 61 V CA 0.252 62.582 62.300 0.051 0.000 1.050 61 V CB 0.982 32.832 31.823 0.046 0.000 0.984 61 V HN 0.900 nan 8.190 nan 0.000 0.482 62 A N 4.127 126.986 122.820 0.066 0.000 2.420 62 A HA 0.862 5.182 4.320 0.000 0.000 0.291 62 A C 1.347 178.986 177.584 0.091 0.000 1.228 62 A CA 0.165 52.249 52.037 0.078 0.000 0.933 62 A CB 0.344 19.389 19.000 0.075 0.000 1.428 62 A HN 1.222 nan 8.150 nan 0.000 0.493 63 A N 0.373 123.258 122.820 0.107 0.000 2.067 63 A HA -0.336 3.984 4.320 0.000 0.000 0.218 63 A C 1.524 179.173 177.584 0.108 0.000 1.395 63 A CA 3.074 55.186 52.037 0.125 0.000 0.821 63 A CB -1.802 17.265 19.000 0.111 0.000 0.822 63 A HN 1.084 nan 8.150 nan 0.000 0.502 64 D N -2.911 117.541 120.400 0.086 0.000 2.182 64 D HA 0.261 4.901 4.640 0.000 0.000 0.201 64 D C 1.219 177.565 176.300 0.076 0.000 0.986 64 D CA 2.104 56.149 54.000 0.076 0.000 0.847 64 D CB -0.139 40.698 40.800 0.062 0.000 0.942 64 D HN 1.004 nan 8.370 nan 0.000 0.467 65 G N -1.205 107.638 108.800 0.071 0.000 3.505 65 G HA2 -0.198 3.762 3.960 0.000 0.000 0.210 65 G HA3 -0.198 3.762 3.960 0.000 0.000 0.210 65 G C 0.811 175.745 174.900 0.057 0.000 1.047 65 G CA 0.086 45.225 45.100 0.065 0.000 0.884 65 G HN 0.282 nan 8.290 nan 0.000 0.434 66 S N 0.102 115.835 115.700 0.055 0.000 4.338 66 S HA 0.060 4.530 4.470 0.000 0.000 0.327 66 S C 0.620 175.248 174.600 0.047 0.000 1.733 66 S CA 1.455 59.684 58.200 0.049 0.000 1.715 66 S CB -0.051 63.178 63.200 0.049 0.000 0.676 66 S HN 0.745 nan 8.310 nan 0.000 0.234 67 K N 0.512 120.940 120.400 0.046 0.000 2.800 67 K HA 0.354 4.674 4.320 0.000 0.000 0.275 67 K C -1.619 175.010 176.600 0.049 0.000 1.294 67 K CA -0.063 56.252 56.287 0.046 0.000 1.014 67 K CB 0.668 33.191 32.500 0.038 0.000 1.380 67 K HN 0.345 nan 8.250 nan 0.000 0.543 68 V N 1.630 121.579 119.914 0.058 0.000 2.966 68 V HA 0.694 4.814 4.120 0.000 0.000 0.317 68 V C 1.050 177.191 176.094 0.078 0.000 1.070 68 V CA 0.209 62.547 62.300 0.064 0.000 1.008 68 V CB 1.667 33.531 31.823 0.068 0.000 1.070 68 V HN 0.733 nan 8.190 nan 0.000 0.457 69 G N 2.871 111.721 108.800 0.083 0.000 2.518 69 G HA2 0.353 4.313 3.960 0.000 0.000 0.284 69 G HA3 0.353 4.313 3.960 0.000 0.000 0.284 69 G C -0.436 174.551 174.900 0.145 0.000 1.362 69 G CA 0.490 45.658 45.100 0.113 0.000 1.065 69 G HN 1.234 nan 8.290 nan 0.000 0.561 70 L N -4.041 117.305 121.223 0.205 0.000 2.510 70 L HA 0.716 5.056 4.340 0.000 0.000 0.252 70 L C -1.354 175.582 176.870 0.110 0.000 1.091 70 L CA -1.413 53.525 54.840 0.163 0.000 0.888 70 L CB 2.043 44.199 42.059 0.163 0.000 1.507 70 L HN 0.299 nan 8.230 nan 0.000 0.407 71 N N 0.837 119.560 118.700 0.039 0.000 2.296 71 N HA 0.505 5.246 4.740 0.000 0.000 0.294 71 N C -0.985 174.505 175.510 -0.033 0.000 1.033 71 N CA -0.310 52.757 53.050 0.027 0.000 0.839 71 N CB 3.016 41.553 38.487 0.084 0.000 1.395 71 N HN 0.664 nan 8.380 nan 0.000 0.479 72 V N 0.304 120.195 119.914 -0.040 0.000 2.546 72 V HA 0.886 5.006 4.120 0.000 0.000 0.284 72 V C 0.677 176.783 176.094 0.020 0.000 1.050 72 V CA 0.143 62.424 62.300 -0.032 0.000 0.981 72 V CB 0.721 32.537 31.823 -0.012 0.000 0.990 72 V HN 0.639 nan 8.190 nan 0.000 0.474 73 G N 3.426 112.244 108.800 0.029 0.000 2.940 73 G HA2 0.924 4.884 3.960 0.000 0.000 0.164 73 G HA3 0.924 4.884 3.960 0.000 0.000 0.164 73 G C -0.077 174.870 174.900 0.079 0.000 1.326 73 G CA -0.439 44.688 45.100 0.045 0.000 1.020 73 G HN 2.332 nan 8.290 nan 0.000 0.586 74 A N -2.417 120.463 122.820 0.100 0.000 1.532 74 A HA 0.412 4.732 4.320 0.000 0.000 0.391 74 A C -0.979 176.712 177.584 0.178 0.000 0.375 74 A CA 0.075 52.207 52.037 0.158 0.000 0.389 74 A CB -0.548 18.569 19.000 0.195 0.000 2.090 74 A HN 2.087 nan 8.150 nan 0.000 0.395 75 V N 4.100 124.111 119.914 0.162 0.000 2.394 75 V HA 0.846 4.966 4.120 0.000 0.000 0.282 75 V C -0.227 175.916 176.094 0.081 0.000 1.031 75 V CA -0.370 62.018 62.300 0.147 0.000 0.881 75 V CB 1.216 33.109 31.823 0.116 0.000 0.982 75 V HN 1.768 nan 8.190 nan 0.000 0.451 76 L N 7.279 128.514 121.223 0.020 0.000 2.334 76 L HA 0.784 5.124 4.340 0.000 0.000 0.272 76 L C -0.245 176.549 176.870 -0.126 0.000 1.020 76 L CA -0.466 54.291 54.840 -0.139 0.000 0.812 76 L CB 1.948 43.723 42.059 -0.472 0.000 1.264 76 L HN 0.834 nan 8.230 nan 0.000 0.439 77 M N 4.849 124.361 119.600 -0.148 0.000 2.037 77 M HA 0.387 4.867 4.480 0.000 0.000 0.255 77 M C -1.184 175.002 176.300 -0.190 0.000 0.914 77 M CA -0.543 54.657 55.300 -0.167 0.000 0.986 77 M CB 0.877 33.352 32.600 -0.207 0.000 1.947 77 M HN 0.342 nan 8.290 nan 0.000 0.419 78 L N 3.782 124.893 121.223 -0.187 0.000 2.535 78 L HA 0.110 4.450 4.340 0.000 0.000 0.301 78 L C -1.681 175.070 176.870 -0.199 0.000 1.275 78 L CA -0.763 53.952 54.840 -0.209 0.000 0.843 78 L CB -0.042 41.952 42.059 -0.109 0.000 1.094 78 L HN 0.360 nan 8.230 nan 0.000 0.532 79 P HA 0.054 nan 4.420 nan 0.000 0.277 79 P C -0.673 176.608 177.300 -0.031 0.000 1.271 79 P CA -0.598 62.376 63.100 -0.209 0.000 0.795 79 P CB 0.384 31.877 31.700 -0.344 0.000 1.101 80 E N 0.328 120.500 120.200 -0.048 0.000 3.197 80 E HA 0.041 4.391 4.350 0.000 0.000 0.251 80 E C 1.308 177.943 176.600 0.060 0.000 0.912 80 E CA 1.638 58.034 56.400 -0.006 0.000 0.960 80 E CB -1.377 28.274 29.700 -0.081 0.000 0.897 80 E HN 0.705 nan 8.360 nan 0.000 0.550 81 G N 4.151 112.970 108.800 0.032 0.000 2.449 81 G HA2 -0.316 3.644 3.960 0.000 0.000 0.304 81 G HA3 -0.316 3.644 3.960 0.000 0.000 0.304 81 G C 0.016 174.889 174.900 -0.044 0.000 0.962 81 G CA 0.362 45.457 45.100 -0.008 0.000 0.943 81 G HN 0.387 nan 8.290 nan 0.000 0.514 82 F N 0.045 119.953 119.950 -0.069 0.000 2.418 82 F HA 0.562 5.089 4.527 0.000 0.000 0.341 82 F C 1.043 176.819 175.800 -0.041 0.000 1.120 82 F CA 0.454 58.435 58.000 -0.032 0.000 1.232 82 F CB 1.205 40.201 39.000 -0.006 0.000 1.175 82 F HN 0.449 nan 8.300 nan 0.000 0.569 83 K N 1.600 122.049 120.400 0.082 0.000 2.533 83 K HA 0.565 4.885 4.320 0.000 0.000 0.284 83 K C -1.617 174.978 176.600 -0.007 0.000 1.025 83 K CA -1.044 55.262 56.287 0.031 0.000 0.900 83 K CB 1.226 33.728 32.500 0.004 0.000 1.519 83 K HN 0.201 nan 8.250 nan 0.000 0.432 84 I N 1.742 122.299 120.570 -0.023 0.000 2.692 84 I HA 0.094 4.264 4.170 0.000 0.000 0.284 84 I C 0.753 176.848 176.117 -0.037 0.000 1.159 84 I CA -0.093 61.168 61.300 -0.065 0.000 1.423 84 I CB 0.674 38.657 38.000 -0.028 0.000 1.380 84 I HN 0.883 nan 8.210 nan 0.000 0.580 85 A N 9.328 132.113 122.820 -0.058 0.000 2.498 85 A HA 0.319 4.639 4.320 0.000 0.000 0.239 85 A C -1.995 175.592 177.584 0.004 0.000 1.068 85 A CA -0.775 51.243 52.037 -0.032 0.000 0.766 85 A CB -0.631 18.345 19.000 -0.041 0.000 1.003 85 A HN 0.556 nan 8.150 nan 0.000 0.497 86 P HA 0.136 nan 4.420 nan 0.000 0.278 86 P C 0.110 177.421 177.300 0.019 0.000 1.238 86 P CA -0.170 62.939 63.100 0.015 0.000 0.794 86 P CB 1.253 32.957 31.700 0.006 0.000 0.955 87 E N 1.146 121.362 120.200 0.026 0.000 2.230 87 E HA -0.121 4.229 4.350 0.000 0.000 0.192 87 E C 1.437 178.050 176.600 0.022 0.000 0.987 87 E CA 0.280 56.698 56.400 0.029 0.000 0.841 87 E CB 0.153 29.873 29.700 0.033 0.000 0.783 87 E HN 0.509 nan 8.360 nan 0.000 0.481 88 E N 1.092 121.302 120.200 0.017 0.000 2.533 88 E HA -0.208 4.142 4.350 0.000 0.000 0.203 88 E C 1.356 177.965 176.600 0.015 0.000 1.101 88 E CA 0.726 57.134 56.400 0.014 0.000 0.894 88 E CB 0.012 29.718 29.700 0.011 0.000 0.843 88 E HN 0.149 nan 8.360 nan 0.000 0.552 89 R N -0.348 120.162 120.500 0.017 0.000 2.576 89 R HA 0.310 4.650 4.340 0.000 0.000 0.237 89 R C 0.653 176.965 176.300 0.020 0.000 0.917 89 R CA -0.214 55.896 56.100 0.016 0.000 1.002 89 R CB 0.428 30.735 30.300 0.012 0.000 1.428 89 R HN 0.063 nan 8.270 nan 0.000 0.603 90 I N 4.326 124.908 120.570 0.020 0.000 2.906 90 I HA -0.050 4.120 4.170 0.000 0.000 0.302 90 I C -1.912 174.222 176.117 0.027 0.000 1.220 90 I CA -0.931 60.384 61.300 0.025 0.000 1.441 90 I CB 0.290 38.310 38.000 0.032 0.000 1.336 90 I HN 0.111 nan 8.210 nan 0.000 0.565 91 P HA 0.236 nan 4.420 nan 0.000 0.346 91 P C 0.497 177.815 177.300 0.030 0.000 1.303 91 P CA -0.303 62.814 63.100 0.029 0.000 0.801 91 P CB 0.833 32.551 31.700 0.030 0.000 1.827 92 E N -0.261 119.956 120.200 0.028 0.000 2.030 92 E HA -0.104 4.246 4.350 0.000 0.000 0.189 92 E C 1.444 178.061 176.600 0.029 0.000 0.974 92 E CA 1.248 57.664 56.400 0.026 0.000 0.807 92 E CB -0.316 29.397 29.700 0.022 0.000 0.771 92 E HN 0.343 nan 8.360 nan 0.000 0.451 93 E N 0.887 121.106 120.200 0.031 0.000 2.482 93 E HA -0.012 4.338 4.350 0.000 0.000 0.196 93 E C 1.866 178.490 176.600 0.040 0.000 1.047 93 E CA 0.096 56.516 56.400 0.033 0.000 0.869 93 E CB -0.234 29.485 29.700 0.032 0.000 0.836 93 E HN 0.190 nan 8.360 nan 0.000 0.520 94 L N 0.385 121.634 121.223 0.043 0.000 2.102 94 L HA -0.013 4.327 4.340 0.000 0.000 0.202 94 L C 2.252 179.155 176.870 0.054 0.000 1.076 94 L CA 0.845 55.715 54.840 0.052 0.000 0.761 94 L CB -0.059 42.030 42.059 0.050 0.000 0.921 94 L HN 0.034 nan 8.230 nan 0.000 0.444 95 K N 0.534 120.961 120.400 0.046 0.000 2.127 95 K HA -0.326 3.994 4.320 0.000 0.000 0.212 95 K C 2.103 178.731 176.600 0.046 0.000 1.050 95 K CA 2.034 58.347 56.287 0.045 0.000 0.929 95 K CB -0.038 32.482 32.500 0.032 0.000 0.715 95 K HN 0.098 nan 8.250 nan 0.000 0.457 96 K N 1.041 121.466 120.400 0.041 0.000 2.062 96 K HA -0.096 4.224 4.320 0.000 0.000 0.205 96 K C 1.581 178.208 176.600 0.045 0.000 1.051 96 K CA 1.672 57.981 56.287 0.036 0.000 0.941 96 K CB 0.110 32.627 32.500 0.029 0.000 0.719 96 K HN 0.318 nan 8.250 nan 0.000 0.440 97 E N -0.640 119.595 120.200 0.057 0.000 2.474 97 E HA -0.005 4.345 4.350 0.000 0.000 0.194 97 E C 1.487 178.149 176.600 0.103 0.000 1.041 97 E CA 0.257 56.699 56.400 0.070 0.000 0.874 97 E CB 0.405 30.149 29.700 0.073 0.000 0.914 97 E HN -0.011 nan 8.360 nan 0.000 0.498 98 V N 0.773 120.747 119.914 0.099 0.000 2.407 98 V HA -0.003 4.117 4.120 0.000 0.000 0.245 98 V C 1.423 177.586 176.094 0.114 0.000 1.041 98 V CA 1.250 63.624 62.300 0.123 0.000 1.040 98 V CB -0.954 30.948 31.823 0.130 0.000 0.671 98 V HN 0.502 nan 8.190 nan 0.000 0.455 99 G N 0.439 109.292 108.800 0.089 0.000 2.525 99 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 99 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 99 G C -0.220 174.699 174.900 0.030 0.000 1.238 99 G CA 0.264 45.426 45.100 0.103 0.000 0.926 99 G HN 0.364 nan 8.290 nan 0.000 0.574 100 D N 0.151 120.586 120.400 0.058 0.000 3.163 100 D HA 0.534 5.174 4.640 0.000 0.000 0.284 100 D C 0.141 176.339 176.300 -0.170 0.000 1.368 100 D CA 0.027 54.007 54.000 -0.034 0.000 0.895 100 D CB 0.583 41.404 40.800 0.036 0.000 1.061 100 D HN 0.388 nan 8.370 nan 0.000 0.496 101 V N 0.924 120.644 119.914 -0.323 0.000 2.732 101 V HA 0.308 4.428 4.120 0.000 0.000 0.310 101 V C -0.723 175.031 176.094 -0.567 0.000 1.053 101 V CA -0.896 61.070 62.300 -0.556 0.000 0.957 101 V CB 2.297 33.635 31.823 -0.808 0.000 1.018 101 V HN 0.185 nan 8.190 nan 0.000 0.452 102 Y N 4.016 123.928 120.300 -0.648 0.000 2.717 102 Y HA 0.425 4.975 4.550 0.000 0.000 0.329 102 Y C -0.324 175.349 175.900 -0.379 0.000 1.017 102 Y CA -0.945 56.871 58.100 -0.474 0.000 1.275 102 Y CB 0.471 38.766 38.460 -0.274 0.000 1.109 102 Y HN 0.619 nan 8.280 nan 0.000 0.511 103 F N 4.933 124.787 119.950 -0.161 0.000 2.679 103 F HA 0.049 4.576 4.527 0.000 0.000 0.351 103 F C 0.793 176.342 175.800 -0.419 0.000 1.279 103 F CA -0.137 57.702 58.000 -0.269 0.000 1.227 103 F CB 0.016 38.935 39.000 -0.135 0.000 1.623 103 F HN 0.495 nan 8.300 nan 0.000 0.666 104 Q N 4.436 123.938 119.800 -0.498 0.000 2.295 104 Q HA 0.273 4.613 4.340 0.000 0.000 0.259 104 Q C -2.713 173.213 176.000 -0.123 0.000 0.976 104 Q CA -1.983 53.517 55.803 -0.505 0.000 0.923 104 Q CB 1.214 29.541 28.738 -0.685 0.000 1.185 104 Q HN 0.199 nan 8.270 nan 0.000 0.410 105 P HA -0.005 nan 4.420 nan 0.000 0.276 105 P C -0.715 176.630 177.300 0.076 0.000 1.235 105 P CA -0.099 63.027 63.100 0.043 0.000 0.772 105 P CB 0.316 32.033 31.700 0.029 0.000 0.871 106 Y N 4.890 125.202 120.300 0.021 0.000 2.333 106 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 106 Y C 0.755 176.682 175.900 0.045 0.000 1.144 106 Y CA 1.574 59.698 58.100 0.040 0.000 1.228 106 Y CB 0.240 38.723 38.460 0.038 0.000 0.985 106 Y HN 0.269 nan 8.280 nan 0.000 0.542 107 K N -1.004 119.475 120.400 0.132 0.000 2.575 107 K HA 0.256 4.576 4.320 0.000 0.000 0.279 107 K C -1.106 175.531 176.600 0.061 0.000 0.969 107 K CA -1.082 55.246 56.287 0.068 0.000 0.868 107 K CB 1.181 33.744 32.500 0.106 0.000 1.457 107 K HN -0.267 nan 8.250 nan 0.000 0.426 108 E N 0.310 120.534 120.200 0.039 0.000 2.694 108 E HA 0.128 4.478 4.350 0.000 0.000 0.250 108 E C 0.944 177.567 176.600 0.038 0.000 0.963 108 E CA 2.622 59.041 56.400 0.033 0.000 0.949 108 E CB -0.067 29.649 29.700 0.027 0.000 0.911 108 E HN 0.823 nan 8.360 nan 0.000 0.500 109 G N 3.805 112.626 108.800 0.034 0.000 2.339 109 G HA2 -0.292 3.668 3.960 0.000 0.000 0.209 109 G HA3 -0.292 3.668 3.960 0.000 0.000 0.209 109 G C 0.303 175.223 174.900 0.034 0.000 1.015 109 G CA 0.055 45.173 45.100 0.030 0.000 0.635 109 G HN 0.528 nan 8.290 nan 0.000 0.499 110 Q N 1.605 121.434 119.800 0.049 0.000 2.566 110 Q HA 0.374 4.715 4.340 0.000 0.000 0.221 110 Q C -0.254 175.777 176.000 0.051 0.000 1.195 110 Q CA -0.290 55.544 55.803 0.051 0.000 0.967 110 Q CB 0.349 29.135 28.738 0.079 0.000 1.337 110 Q HN 0.309 nan 8.270 nan 0.000 0.553 111 D N 1.321 121.743 120.400 0.037 0.000 2.352 111 D HA -0.042 4.598 4.640 0.000 0.000 0.236 111 D C 0.562 176.885 176.300 0.039 0.000 1.148 111 D CA 0.328 54.350 54.000 0.037 0.000 0.844 111 D CB 0.234 41.050 40.800 0.027 0.000 0.933 111 D HN 0.582 nan 8.370 nan 0.000 0.507 112 N N -0.605 118.115 118.700 0.035 0.000 2.118 112 N HA -0.031 4.709 4.740 0.000 0.000 0.226 112 N C -0.633 174.868 175.510 -0.015 0.000 1.305 112 N CA -0.059 53.006 53.050 0.024 0.000 0.890 112 N CB 0.965 39.475 38.487 0.039 0.000 1.118 112 N HN -0.174 nan 8.380 nan 0.000 0.511 113 V N 2.007 121.924 119.914 0.006 0.000 2.376 113 V HA 0.524 4.644 4.120 0.000 0.000 0.287 113 V C -0.378 175.773 176.094 0.095 0.000 1.015 113 V CA -0.648 61.654 62.300 0.004 0.000 0.834 113 V CB 1.482 33.303 31.823 -0.005 0.000 1.001 113 V HN 0.063 nan 8.190 nan 0.000 0.428 114 L N 5.425 126.715 121.223 0.111 0.000 2.333 114 L HA 0.596 4.936 4.340 0.000 0.000 0.280 114 L C -0.237 176.775 176.870 0.236 0.000 1.004 114 L CA -0.562 54.392 54.840 0.190 0.000 0.820 114 L CB 1.872 44.100 42.059 0.281 0.000 1.247 114 L HN 0.416 nan 8.230 nan 0.000 0.416 115 L N 3.295 124.639 121.223 0.202 0.000 2.453 115 L HA 0.536 4.876 4.340 0.000 0.000 0.261 115 L C -0.195 176.769 176.870 0.157 0.000 1.179 115 L CA -0.461 54.491 54.840 0.186 0.000 0.813 115 L CB 1.447 43.593 42.059 0.146 0.000 1.110 115 L HN 0.344 nan 8.230 nan 0.000 0.466 116 V N 0.752 120.753 119.914 0.145 0.000 2.823 116 V HA 0.716 4.836 4.120 0.000 0.000 0.296 116 V C -0.134 175.987 176.094 0.044 0.000 1.250 116 V CA 0.436 62.789 62.300 0.089 0.000 0.939 116 V CB 1.623 33.577 31.823 0.217 0.000 1.062 116 V HN 1.097 nan 8.190 nan 0.000 0.433 117 G N 6.814 115.599 108.800 -0.024 0.000 2.663 117 G HA2 0.002 3.962 3.960 0.000 0.000 0.686 117 G HA3 0.002 3.962 3.960 0.000 0.000 0.686 117 G C -3.014 171.895 174.900 0.016 0.000 1.288 117 G CA -0.363 44.724 45.100 -0.023 0.000 0.836 117 G HN 0.787 nan 8.290 nan 0.000 0.584 118 P HA 0.495 nan 4.420 nan 0.000 0.280 118 P C -0.095 177.202 177.300 -0.005 0.000 1.300 118 P CA -0.130 62.996 63.100 0.044 0.000 0.785 118 P CB 0.819 32.596 31.700 0.128 0.000 0.874 119 L N 6.840 128.047 121.223 -0.027 0.000 2.416 119 L HA 0.519 4.859 4.340 0.000 0.000 0.262 119 L C -1.999 174.947 176.870 0.126 0.000 1.093 119 L CA -2.010 52.818 54.840 -0.021 0.000 0.801 119 L CB 0.981 42.900 42.059 -0.233 0.000 1.191 119 L HN 0.280 nan 8.230 nan 0.000 0.459 120 P HA 0.162 nan 4.420 nan 0.000 0.288 120 P C 0.466 177.906 177.300 0.232 0.000 1.267 120 P CA -0.532 62.687 63.100 0.198 0.000 0.815 120 P CB 1.309 33.109 31.700 0.166 0.000 0.989 121 G N 3.106 112.026 108.800 0.200 0.000 2.606 121 G HA2 -0.302 3.658 3.960 0.000 0.000 0.221 121 G HA3 -0.302 3.658 3.960 0.000 0.000 0.221 121 G C 0.965 176.050 174.900 0.308 0.000 1.152 121 G CA 0.819 46.086 45.100 0.277 0.000 0.765 121 G HN 0.693 nan 8.290 nan 0.000 0.595 122 E N -0.294 120.018 120.200 0.187 0.000 2.442 122 E HA 0.030 4.380 4.350 0.000 0.000 0.195 122 E C 1.859 178.450 176.600 -0.015 0.000 1.030 122 E CA 0.588 57.050 56.400 0.104 0.000 0.869 122 E CB 0.010 29.744 29.700 0.057 0.000 0.857 122 E HN 0.520 nan 8.360 nan 0.000 0.505 123 Q N -0.381 119.327 119.800 -0.153 0.000 2.317 123 Q HA 0.156 4.496 4.340 0.000 0.000 0.220 123 Q C -0.016 175.688 176.000 -0.493 0.000 0.873 123 Q CA 0.249 55.818 55.803 -0.390 0.000 0.936 123 Q CB 0.322 28.685 28.738 -0.626 0.000 1.105 123 Q HN 0.320 nan 8.270 nan 0.000 0.520 124 Y N 0.542 120.887 120.300 0.076 0.000 2.839 124 Y HA 0.192 4.743 4.550 0.000 0.000 0.361 124 Y C 1.470 177.426 175.900 0.093 0.000 1.008 124 Y CA -0.590 57.551 58.100 0.070 0.000 1.534 124 Y CB 0.653 39.140 38.460 0.045 0.000 1.395 124 Y HN 0.040 nan 8.280 nan 0.000 0.534 125 Q N 1.371 121.292 119.800 0.202 0.000 2.096 125 Q HA -0.079 4.261 4.340 0.000 0.000 0.197 125 Q C 0.555 176.660 176.000 0.176 0.000 0.964 125 Q CA 1.060 56.979 55.803 0.193 0.000 0.838 125 Q CB 0.358 29.180 28.738 0.139 0.000 0.906 125 Q HN 0.697 nan 8.270 nan 0.000 0.444 126 E N -0.606 119.697 120.200 0.171 0.000 2.256 126 E HA 0.537 4.887 4.350 0.000 0.000 0.267 126 E C -1.020 175.722 176.600 0.237 0.000 0.892 126 E CA -0.481 56.024 56.400 0.175 0.000 0.775 126 E CB 1.578 31.357 29.700 0.132 0.000 1.207 126 E HN -0.018 nan 8.360 nan 0.000 0.420 127 I N 3.293 124.015 120.570 0.253 0.000 2.466 127 I HA 0.284 4.454 4.170 0.000 0.000 0.289 127 I C -0.779 175.510 176.117 0.288 0.000 1.026 127 I CA -1.262 60.201 61.300 0.271 0.000 1.078 127 I CB 2.013 40.159 38.000 0.244 0.000 1.249 127 I HN 0.433 nan 8.210 nan 0.000 0.429 128 V N 6.395 126.442 119.914 0.222 0.000 2.481 128 V HA 0.370 4.490 4.120 0.000 0.000 0.286 128 V C -0.598 175.611 176.094 0.192 0.000 1.042 128 V CA -0.310 62.134 62.300 0.240 0.000 0.928 128 V CB 1.507 33.435 31.823 0.174 0.000 0.986 128 V HN 0.337 nan 8.190 nan 0.000 0.462 129 F N 6.094 126.021 119.950 -0.039 0.000 2.402 129 F HA 0.495 5.022 4.527 0.000 0.000 0.355 129 F C -2.147 173.484 175.800 -0.281 0.000 1.123 129 F CA -2.889 54.925 58.000 -0.311 0.000 1.021 129 F CB 1.838 40.578 39.000 -0.433 0.000 1.160 129 F HN 0.287 nan 8.300 nan 0.000 0.451 130 P HA 0.305 nan 4.420 nan 0.000 0.293 130 P C -0.967 176.191 177.300 -0.236 0.000 1.313 130 P CA -0.211 62.812 63.100 -0.128 0.000 0.787 130 P CB 2.015 33.703 31.700 -0.019 0.000 0.910 131 V N 4.521 124.174 119.914 -0.435 0.000 3.078 131 V HA 0.756 4.876 4.120 0.000 0.000 0.311 131 V C -1.789 174.085 176.094 -0.367 0.000 1.138 131 V CA -1.279 60.770 62.300 -0.420 0.000 1.007 131 V CB 2.284 33.837 31.823 -0.450 0.000 1.045 131 V HN 0.389 nan 8.190 nan 0.000 0.432 132 L N 4.050 125.209 121.223 -0.107 0.000 2.381 132 L HA 0.815 5.155 4.340 0.000 0.000 0.274 132 L C 0.147 176.980 176.870 -0.062 0.000 0.988 132 L CA 0.111 54.945 54.840 -0.011 0.000 0.824 132 L CB 2.243 44.275 42.059 -0.045 0.000 1.263 132 L HN 1.082 nan 8.230 nan 0.000 0.410 133 S N 5.624 121.301 115.700 -0.038 0.000 2.549 133 S HA 0.518 4.988 4.470 0.000 0.000 0.279 133 S C -2.251 172.051 174.600 -0.496 0.000 1.321 133 S CA -0.844 57.056 58.200 -0.499 0.000 1.054 133 S CB 0.246 63.334 63.200 -0.187 0.000 0.899 133 S HN 0.642 nan 8.310 nan 0.000 0.497 134 P HA 0.201 nan 4.420 nan 0.000 0.282 134 P C -0.811 176.299 177.300 -0.316 0.000 1.286 134 P CA -0.431 62.417 63.100 -0.420 0.000 0.777 134 P CB 0.255 31.696 31.700 -0.433 0.000 1.184 135 N N -0.482 118.065 118.700 -0.255 0.000 2.581 135 N HA 0.281 5.021 4.740 0.000 0.000 0.279 135 N C -2.465 172.893 175.510 -0.253 0.000 1.124 135 N CA -2.283 50.635 53.050 -0.221 0.000 0.833 135 N CB 0.836 39.245 38.487 -0.130 0.000 1.338 135 N HN -0.022 nan 8.380 nan 0.000 0.533 136 P HA 0.071 nan 4.420 nan 0.000 0.241 136 P C 0.469 177.618 177.300 -0.251 0.000 1.191 136 P CA 0.750 63.596 63.100 -0.423 0.000 0.771 136 P CB 0.211 31.447 31.700 -0.774 0.000 0.929 137 T N -3.334 111.136 114.554 -0.141 0.000 3.163 137 T HA -0.031 4.319 4.350 0.000 0.000 0.260 137 T C 1.334 176.002 174.700 -0.054 0.000 1.156 137 T CA 1.609 63.685 62.100 -0.039 0.000 1.072 137 T CB -0.732 68.147 68.868 0.018 0.000 0.937 137 T HN 0.279 nan 8.240 nan 0.000 0.528 138 T N -2.505 111.997 114.554 -0.088 0.000 3.172 138 T HA 0.117 4.467 4.350 0.000 0.000 0.261 138 T C -0.394 174.255 174.700 -0.084 0.000 0.854 138 T CA -0.261 61.798 62.100 -0.068 0.000 0.848 138 T CB 0.163 68.998 68.868 -0.056 0.000 1.267 138 T HN 0.161 nan 8.240 nan 0.000 0.581 139 D N 1.635 121.964 120.400 -0.118 0.000 2.412 139 D HA 0.333 4.973 4.640 0.000 0.000 0.224 139 D C 0.421 176.637 176.300 -0.139 0.000 1.093 139 D CA -0.437 53.494 54.000 -0.115 0.000 0.850 139 D CB 1.446 42.170 40.800 -0.126 0.000 1.046 139 D HN -0.006 nan 8.370 nan 0.000 0.507 140 K N 2.828 123.164 120.400 -0.107 0.000 2.551 140 K HA 0.077 4.397 4.320 0.000 0.000 0.204 140 K C -0.168 176.355 176.600 -0.128 0.000 1.033 140 K CA 0.032 56.244 56.287 -0.125 0.000 1.187 140 K CB -0.458 31.998 32.500 -0.074 0.000 0.900 140 K HN 0.611 nan 8.250 nan 0.000 0.499 141 N N 0.263 118.896 118.700 -0.112 0.000 2.672 141 N HA 0.208 4.948 4.740 0.000 0.000 0.295 141 N C -0.937 174.553 175.510 -0.034 0.000 1.924 141 N CA -0.360 52.667 53.050 -0.038 0.000 0.851 141 N CB 0.721 39.249 38.487 0.070 0.000 1.281 141 N HN -0.179 nan 8.380 nan 0.000 0.494 142 I N 1.872 122.320 120.570 -0.202 0.000 2.512 142 I HA 0.312 4.482 4.170 0.000 0.000 0.287 142 I C -0.900 175.004 176.117 -0.355 0.000 1.069 142 I CA -0.353 60.845 61.300 -0.169 0.000 1.056 142 I CB 1.396 39.258 38.000 -0.230 0.000 1.229 142 I HN 0.362 nan 8.210 nan 0.000 0.429 143 H N 4.859 123.914 119.070 -0.026 0.000 2.621 143 H HA 0.521 5.077 4.556 0.000 0.000 0.360 143 H C -0.354 175.000 175.328 0.044 0.000 1.163 143 H CA -0.627 55.426 56.048 0.009 0.000 1.194 143 H CB 1.153 30.996 29.762 0.135 0.000 1.649 143 H HN 0.240 nan 8.280 nan 0.000 0.532 144 F N 0.756 120.857 119.950 0.253 0.000 2.628 144 F HA 0.290 4.817 4.527 0.000 0.000 0.346 144 F C 1.562 177.521 175.800 0.264 0.000 1.188 144 F CA 2.132 60.273 58.000 0.236 0.000 1.376 144 F CB 0.168 39.252 39.000 0.141 0.000 1.104 144 F HN 0.791 nan 8.300 nan 0.000 0.616 145 G N 1.117 110.182 108.800 0.441 0.000 2.356 145 G HA2 0.195 4.155 3.960 0.000 0.000 0.288 145 G HA3 0.195 4.155 3.960 0.000 0.000 0.288 145 G C -2.005 172.835 174.900 -0.100 0.000 1.302 145 G CA -1.139 43.987 45.100 0.043 0.000 0.887 145 G HN 0.618 nan 8.290 nan 0.000 0.521 146 K N -0.058 120.097 120.400 -0.409 0.000 2.244 146 K HA 0.706 5.026 4.320 0.000 0.000 0.260 146 K C -1.526 174.815 176.600 -0.432 0.000 0.951 146 K CA -0.687 55.452 56.287 -0.247 0.000 0.826 146 K CB 1.244 33.657 32.500 -0.146 0.000 1.108 146 K HN 0.499 nan 8.250 nan 0.000 0.433 147 Y N 0.525 120.816 120.300 -0.015 0.000 2.545 147 Y HA 0.473 5.023 4.550 0.000 0.000 0.348 147 Y C 0.050 175.916 175.900 -0.057 0.000 1.002 147 Y CA -0.973 57.108 58.100 -0.032 0.000 1.039 147 Y CB 2.166 40.601 38.460 -0.041 0.000 1.271 147 Y HN 0.655 nan 8.280 nan 0.000 0.467 148 A N 2.496 125.405 122.820 0.147 0.000 2.304 148 A HA 0.784 5.104 4.320 0.000 0.000 0.271 148 A C -0.810 176.825 177.584 0.085 0.000 1.091 148 A CA -0.329 51.778 52.037 0.116 0.000 0.812 148 A CB 0.234 19.353 19.000 0.198 0.000 1.056 148 A HN 0.680 nan 8.150 nan 0.000 0.489 149 I N 0.998 121.636 120.570 0.113 0.000 2.582 149 I HA 0.367 4.537 4.170 0.000 0.000 0.292 149 I C -1.309 174.967 176.117 0.266 0.000 1.066 149 I CA -0.595 60.746 61.300 0.069 0.000 1.053 149 I CB 2.218 40.182 38.000 -0.061 0.000 1.241 149 I HN 0.673 nan 8.210 nan 0.000 0.421 150 H N 5.299 124.299 119.070 -0.117 0.000 2.689 150 H HA 0.525 5.081 4.556 0.000 0.000 0.346 150 H C -1.087 174.178 175.328 -0.105 0.000 1.037 150 H CA -0.732 55.257 56.048 -0.099 0.000 1.234 150 H CB 1.998 31.710 29.762 -0.083 0.000 1.572 150 H HN 0.344 nan 8.280 nan 0.000 0.524 151 L N 1.962 123.199 121.223 0.023 0.000 2.322 151 L HA 0.809 5.149 4.340 0.000 0.000 0.279 151 L C 0.139 177.015 176.870 0.010 0.000 1.036 151 L CA -0.104 54.732 54.840 -0.006 0.000 0.807 151 L CB 1.497 43.532 42.059 -0.040 0.000 1.226 151 L HN 0.754 nan 8.230 nan 0.000 0.433 152 G N 3.694 112.542 108.800 0.081 0.000 2.683 152 G HA2 0.747 4.707 3.960 0.000 0.000 0.299 152 G HA3 0.747 4.707 3.960 0.000 0.000 0.299 152 G C -1.475 173.606 174.900 0.303 0.000 1.432 152 G CA -0.106 45.064 45.100 0.117 0.000 0.978 152 G HN 0.953 nan 8.290 nan 0.000 0.513 153 A N 2.649 125.586 122.820 0.195 0.000 2.337 153 A HA 0.880 5.200 4.320 0.000 0.000 0.331 153 A C -0.235 177.575 177.584 0.377 0.000 1.137 153 A CA -0.946 51.235 52.037 0.240 0.000 0.807 153 A CB 1.731 20.805 19.000 0.123 0.000 1.250 153 A HN 0.826 nan 8.150 nan 0.000 0.468 154 N N 0.769 119.618 118.700 0.249 0.000 2.455 154 N HA 0.536 5.276 4.740 0.000 0.000 0.278 154 N C -1.442 174.115 175.510 0.077 0.000 1.291 154 N CA -0.549 52.637 53.050 0.227 0.000 0.780 154 N CB 2.110 40.603 38.487 0.010 0.000 1.520 154 N HN 0.844 nan 8.380 nan 0.000 0.486 155 R N 1.347 121.884 120.500 0.061 0.000 2.548 155 R HA 0.536 4.876 4.340 0.000 0.000 0.280 155 R C -0.496 175.789 176.300 -0.024 0.000 1.061 155 R CA 0.308 56.366 56.100 -0.070 0.000 0.915 155 R CB 0.591 30.741 30.300 -0.251 0.000 1.210 155 R HN 0.757 nan 8.270 nan 0.000 0.442 156 G N 3.792 112.576 108.800 -0.026 0.000 2.764 156 G HA2 -0.240 3.720 3.960 0.000 0.000 0.686 156 G HA3 -0.240 3.720 3.960 0.000 0.000 0.686 156 G C -0.533 174.394 174.900 0.045 0.000 1.258 156 G CA -0.206 44.914 45.100 0.034 0.000 0.846 156 G HN 1.064 nan 8.290 nan 0.000 0.596 157 R N 1.203 121.694 120.500 -0.015 0.000 2.641 157 R HA 0.634 4.974 4.340 0.000 0.000 0.269 157 R C 0.883 177.005 176.300 -0.298 0.000 1.074 157 R CA -0.014 56.006 56.100 -0.134 0.000 1.133 157 R CB 0.656 30.906 30.300 -0.084 0.000 1.029 157 R HN 1.215 nan 8.270 nan 0.000 0.488 158 G N 0.350 108.824 108.800 -0.543 0.000 2.552 158 G HA2 0.207 4.167 3.960 0.000 0.000 0.318 158 G HA3 0.207 4.167 3.960 0.000 0.000 0.318 158 G C -0.289 174.332 174.900 -0.465 0.000 1.240 158 G CA -0.713 43.925 45.100 -0.770 0.000 1.002 158 G HN 0.576 nan 8.290 nan 0.000 0.493 159 Q N -1.289 118.279 119.800 -0.386 0.000 2.402 159 Q HA 0.313 4.653 4.340 0.000 0.000 0.206 159 Q C 0.211 176.006 176.000 -0.342 0.000 0.919 159 Q CA 0.608 56.228 55.803 -0.304 0.000 0.923 159 Q CB 0.331 28.945 28.738 -0.207 0.000 1.048 159 Q HN 0.495 nan 8.270 nan 0.000 0.515 160 I N -0.554 119.820 120.570 -0.328 0.000 2.619 160 I HA 0.273 4.443 4.170 0.000 0.000 0.292 160 I C -0.891 175.046 176.117 -0.300 0.000 1.100 160 I CA -1.194 59.919 61.300 -0.312 0.000 1.043 160 I CB 1.743 39.649 38.000 -0.156 0.000 1.239 160 I HN -0.106 nan 8.210 nan 0.000 0.420 161 Y N 5.367 125.582 120.300 -0.141 0.000 2.397 161 Y HA 0.152 4.702 4.550 0.000 0.000 0.335 161 Y C -1.170 174.493 175.900 -0.396 0.000 1.213 161 Y CA -1.525 56.399 58.100 -0.293 0.000 1.391 161 Y CB 0.617 38.938 38.460 -0.231 0.000 1.293 161 Y HN 0.440 nan 8.280 nan 0.000 0.557 162 P HA -0.157 nan 4.420 nan 0.000 0.229 162 P C 1.111 178.207 177.300 -0.339 0.000 1.150 162 P CA 1.571 64.363 63.100 -0.513 0.000 0.765 162 P CB -0.163 30.966 31.700 -0.951 0.000 0.783 163 T N -5.385 109.018 114.554 -0.252 0.000 3.037 163 T HA 0.328 4.678 4.350 0.000 0.000 0.251 163 T C 1.456 176.101 174.700 -0.092 0.000 1.079 163 T CA 0.829 62.832 62.100 -0.160 0.000 1.067 163 T CB -0.504 68.282 68.868 -0.137 0.000 0.948 163 T HN 0.195 nan 8.240 nan 0.000 0.496 164 G N 1.611 110.368 108.800 -0.072 0.000 2.154 164 G HA2 -0.148 3.812 3.960 0.000 0.000 0.186 164 G HA3 -0.148 3.812 3.960 0.000 0.000 0.186 164 G C -0.242 174.645 174.900 -0.022 0.000 1.000 164 G CA 0.094 45.164 45.100 -0.051 0.000 0.664 164 G HN 0.978 nan 8.290 nan 0.000 0.513 165 E N 0.663 120.875 120.200 0.021 0.000 2.249 165 E HA 0.641 4.991 4.350 0.000 0.000 0.263 165 E C -0.318 176.285 176.600 0.004 0.000 0.950 165 E CA -1.046 55.377 56.400 0.039 0.000 0.827 165 E CB 1.380 31.133 29.700 0.088 0.000 1.220 165 E HN 0.031 nan 8.360 nan 0.000 0.411 166 K N 1.051 121.437 120.400 -0.022 0.000 2.258 166 K HA 0.167 4.488 4.320 0.000 0.000 0.264 166 K C 0.530 177.066 176.600 -0.106 0.000 1.007 166 K CA -0.140 56.076 56.287 -0.118 0.000 0.941 166 K CB 1.004 33.398 32.500 -0.176 0.000 0.966 166 K HN 0.728 nan 8.250 nan 0.000 0.480 167 S N 0.245 115.790 115.700 -0.258 0.000 2.521 167 S HA 0.176 4.646 4.470 0.000 0.000 0.278 167 S C 0.863 175.485 174.600 0.037 0.000 1.140 167 S CA -0.534 57.531 58.200 -0.226 0.000 1.028 167 S CB 0.436 63.366 63.200 -0.449 0.000 1.203 167 S HN 0.735 nan 8.310 nan 0.000 0.491 168 N N -0.395 118.358 118.700 0.089 0.000 2.197 168 N HA 0.041 4.781 4.740 0.000 0.000 0.201 168 N C 0.124 175.717 175.510 0.138 0.000 1.148 168 N CA -0.044 53.124 53.050 0.197 0.000 0.883 168 N CB -0.548 38.036 38.487 0.162 0.000 1.012 168 N HN 0.462 nan 8.380 nan 0.000 0.507 169 N N 1.477 120.197 118.700 0.034 0.000 2.416 169 N HA 0.010 4.750 4.740 0.000 0.000 0.215 169 N C -0.408 175.087 175.510 -0.024 0.000 1.208 169 N CA -0.123 52.929 53.050 0.003 0.000 0.834 169 N CB -0.198 38.263 38.487 -0.044 0.000 1.072 169 N HN 0.413 nan 8.380 nan 0.000 0.472 170 N N -1.124 117.567 118.700 -0.015 0.000 3.357 170 N HA 0.389 5.130 4.740 0.000 0.000 0.359 170 N C -0.835 174.682 175.510 0.010 0.000 1.477 170 N CA -0.600 52.408 53.050 -0.071 0.000 0.645 170 N CB 0.341 38.716 38.487 -0.187 0.000 1.703 170 N HN -0.169 nan 8.380 nan 0.000 0.597 171 V N -2.490 117.361 119.914 -0.104 0.000 2.624 171 V HA 0.563 4.683 4.120 0.000 0.000 0.294 171 V C -1.721 174.392 176.094 0.032 0.000 1.077 171 V CA -1.073 61.281 62.300 0.090 0.000 0.905 171 V CB 0.166 32.022 31.823 0.055 0.000 1.025 171 V HN 0.379 nan 8.190 nan 0.000 0.440 172 F N 4.223 124.163 119.950 -0.017 0.000 2.456 172 F HA 0.610 5.137 4.527 0.000 0.000 0.358 172 F C 1.922 177.718 175.800 -0.006 0.000 1.095 172 F CA 0.345 58.339 58.000 -0.009 0.000 1.216 172 F CB 1.198 40.196 39.000 -0.003 0.000 1.125 172 F HN 0.875 nan 8.300 nan 0.000 0.549 173 T N 0.413 115.037 114.554 0.117 0.000 5.474 173 T HA 0.293 4.643 4.350 0.000 0.000 0.228 173 T C 0.916 175.669 174.700 0.088 0.000 0.839 173 T CA 0.973 63.115 62.100 0.070 0.000 1.834 173 T CB -0.373 68.511 68.868 0.025 0.000 1.181 173 T HN 0.826 nan 8.240 nan 0.000 0.263 174 A N -1.670 121.191 122.820 0.068 0.000 2.441 174 A HA 0.606 4.926 4.320 0.000 0.000 0.209 174 A C 1.212 178.823 177.584 0.045 0.000 1.645 174 A CA 0.970 53.042 52.037 0.058 0.000 1.362 174 A CB -0.710 18.317 19.000 0.044 0.000 1.035 174 A HN 0.963 nan 8.150 nan 0.000 0.487 175 S N -1.329 114.398 115.700 0.045 0.000 4.159 175 S HA -0.346 4.125 4.470 0.000 0.000 0.538 175 S C 1.598 176.213 174.600 0.025 0.000 1.833 175 S CA 2.695 60.916 58.200 0.035 0.000 4.215 175 S CB -1.461 61.762 63.200 0.038 0.000 0.539 175 S HN 2.333 nan 8.310 nan 0.000 0.455 176 A N -0.612 122.221 122.820 0.023 0.000 3.699 176 A HA 0.690 5.010 4.320 0.000 0.000 0.167 176 A C 0.088 177.682 177.584 0.017 0.000 1.780 176 A CA 0.821 52.868 52.037 0.018 0.000 1.483 176 A CB 0.179 19.189 19.000 0.016 0.000 1.720 176 A HN 0.885 nan 8.150 nan 0.000 0.671 177 T N -0.714 113.848 114.554 0.014 0.000 3.548 177 T HA 0.608 4.958 4.350 0.000 0.000 0.329 177 T C -0.265 174.442 174.700 0.012 0.000 0.960 177 T CA 0.132 62.240 62.100 0.013 0.000 1.041 177 T CB 1.034 69.908 68.868 0.011 0.000 1.065 177 T HN 1.732 nan 8.240 nan 0.000 0.459 178 G N 1.749 110.557 108.800 0.013 0.000 2.364 178 G HA2 0.545 4.505 3.960 0.000 0.000 0.286 178 G HA3 0.545 4.505 3.960 0.000 0.000 0.286 178 G C -1.288 173.619 174.900 0.012 0.000 1.241 178 G CA -0.656 44.451 45.100 0.011 0.000 0.887 178 G HN 0.637 nan 8.290 nan 0.000 0.484 179 T N 0.916 115.477 114.554 0.011 0.000 2.749 179 T HA 0.566 4.916 4.350 0.000 0.000 0.287 179 T C 0.484 175.191 174.700 0.012 0.000 0.970 179 T CA -0.319 61.788 62.100 0.011 0.000 0.980 179 T CB 1.652 70.525 68.868 0.009 0.000 0.924 179 T HN 0.716 nan 8.240 nan 0.000 0.456 180 I N 2.524 123.102 120.570 0.013 0.000 2.575 180 I HA 0.151 4.321 4.170 0.000 0.000 0.285 180 I C 0.380 176.505 176.117 0.013 0.000 1.085 180 I CA 0.088 61.397 61.300 0.015 0.000 1.403 180 I CB 1.316 39.326 38.000 0.018 0.000 1.409 180 I HN 0.655 nan 8.210 nan 0.000 0.557 181 T N 6.007 120.569 114.554 0.013 0.000 3.038 181 T HA 0.207 4.557 4.350 0.000 0.000 0.244 181 T C -0.112 174.595 174.700 0.011 0.000 1.016 181 T CA 0.364 62.471 62.100 0.011 0.000 1.098 181 T CB 0.228 69.101 68.868 0.009 0.000 0.954 181 T HN 0.518 nan 8.240 nan 0.000 0.469 182 K N 0.990 121.398 120.400 0.014 0.000 2.615 182 K HA 0.430 4.750 4.320 0.000 0.000 0.249 182 K C -1.720 174.892 176.600 0.020 0.000 0.977 182 K CA -0.447 55.848 56.287 0.013 0.000 0.833 182 K CB 1.854 34.358 32.500 0.006 0.000 1.208 182 K HN -0.079 nan 8.250 nan 0.000 0.443 183 I N 3.470 124.055 120.570 0.026 0.000 2.191 183 I HA 0.156 4.326 4.170 0.000 0.000 0.289 183 I C 0.726 176.852 176.117 0.015 0.000 1.141 183 I CA 0.062 61.389 61.300 0.045 0.000 1.430 183 I CB -0.014 38.027 38.000 0.069 0.000 1.497 183 I HN 0.661 nan 8.210 nan 0.000 0.636 184 A N 4.414 127.227 122.820 -0.011 0.000 2.297 184 A HA 0.391 4.711 4.320 0.000 0.000 0.279 184 A C 0.919 178.418 177.584 -0.141 0.000 1.219 184 A CA 0.176 52.179 52.037 -0.056 0.000 0.827 184 A CB 0.172 19.142 19.000 -0.050 0.000 1.129 184 A HN 0.693 nan 8.150 nan 0.000 0.511 185 K N -1.095 119.182 120.400 -0.205 0.000 3.147 185 K HA 0.374 4.694 4.320 0.000 0.000 0.190 185 K C -0.614 175.804 176.600 -0.303 0.000 1.094 185 K CA -0.286 55.759 56.287 -0.404 0.000 1.024 185 K CB -0.150 32.088 32.500 -0.436 0.000 0.700 185 K HN 0.453 nan 8.250 nan 0.000 0.424 186 E N 2.897 122.983 120.200 -0.190 0.000 2.721 186 E HA -0.190 4.160 4.350 0.000 0.000 0.284 186 E C -0.243 176.298 176.600 -0.099 0.000 1.053 186 E CA 1.627 57.958 56.400 -0.114 0.000 1.015 186 E CB 0.250 29.906 29.700 -0.072 0.000 1.051 186 E HN 0.542 nan 8.360 nan 0.000 0.465 187 E N 0.654 120.820 120.200 -0.056 0.000 2.781 187 E HA 0.057 4.407 4.350 0.000 0.000 0.352 187 E C -1.490 175.104 176.600 -0.010 0.000 1.075 187 E CA -0.483 55.902 56.400 -0.025 0.000 0.863 187 E CB -0.282 29.403 29.700 -0.025 0.000 1.410 187 E HN 0.440 nan 8.360 nan 0.000 0.393 188 D N 1.666 122.063 120.400 -0.006 0.000 2.417 188 D HA -0.014 4.626 4.640 0.000 0.000 0.250 188 D C 0.525 176.816 176.300 -0.014 0.000 1.166 188 D CA -0.349 53.640 54.000 -0.018 0.000 0.881 188 D CB 1.479 42.270 40.800 -0.015 0.000 1.164 188 D HN 0.112 nan 8.370 nan 0.000 0.467 189 E N 0.786 120.938 120.200 -0.080 0.000 2.614 189 E HA -0.238 4.112 4.350 0.000 0.000 0.253 189 E C -0.552 176.000 176.600 -0.080 0.000 1.236 189 E CA 1.564 57.871 56.400 -0.154 0.000 0.930 189 E CB -0.262 29.252 29.700 -0.310 0.000 0.794 189 E HN 0.650 nan 8.360 nan 0.000 0.492 190 Y N -2.682 117.618 120.300 0.001 0.000 3.246 190 Y HA 0.392 4.942 4.550 0.000 0.000 0.281 190 Y C 1.118 177.023 175.900 0.008 0.000 1.948 190 Y CA -1.385 56.719 58.100 0.005 0.000 1.035 190 Y CB 0.237 38.700 38.460 0.006 0.000 1.620 190 Y HN -0.161 nan 8.280 nan 0.000 0.500 191 G N 3.642 112.563 108.800 0.202 0.000 2.148 191 G HA2 -0.276 3.684 3.960 0.000 0.000 0.242 191 G HA3 -0.276 3.684 3.960 0.000 0.000 0.242 191 G C 0.206 175.154 174.900 0.080 0.000 0.515 191 G CA 0.558 45.718 45.100 0.100 0.000 1.030 191 G HN 0.522 nan 8.290 nan 0.000 0.423 192 N N -0.229 118.514 118.700 0.072 0.000 2.073 192 N HA -0.129 4.611 4.740 0.000 0.000 0.197 192 N C 1.753 177.287 175.510 0.039 0.000 1.163 192 N CA 0.996 54.083 53.050 0.062 0.000 0.937 192 N CB -0.476 38.047 38.487 0.059 0.000 0.936 192 N HN 0.288 nan 8.380 nan 0.000 0.400 193 V N 1.034 120.971 119.914 0.039 0.000 3.566 193 V HA 0.004 4.124 4.120 0.000 0.000 0.301 193 V C 1.086 177.186 176.094 0.010 0.000 1.105 193 V CA 0.661 62.964 62.300 0.005 0.000 1.142 193 V CB 0.493 32.347 31.823 0.053 0.000 1.107 193 V HN 0.508 nan 8.190 nan 0.000 0.481 194 K N 0.439 120.794 120.400 -0.075 0.000 3.118 194 K HA 0.137 4.457 4.320 0.000 0.000 0.157 194 K C -1.159 175.425 176.600 -0.027 0.000 1.043 194 K CA -0.370 55.906 56.287 -0.018 0.000 1.073 194 K CB 0.237 32.718 32.500 -0.031 0.000 0.685 194 K HN 0.598 nan 8.250 nan 0.000 0.390 195 Y N 1.788 122.053 120.300 -0.058 0.000 2.686 195 Y HA -0.233 4.317 4.550 0.000 0.000 0.403 195 Y C 0.897 176.757 175.900 -0.066 0.000 1.188 195 Y CA 0.869 58.934 58.100 -0.059 0.000 1.611 195 Y CB -0.241 38.179 38.460 -0.067 0.000 1.091 195 Y HN -0.018 nan 8.280 nan 0.000 0.497 196 Q N 3.433 123.248 119.800 0.025 0.000 2.430 196 Q HA 0.439 4.780 4.340 0.000 0.000 0.245 196 Q C -0.689 175.324 176.000 0.021 0.000 1.021 196 Q CA -0.393 55.415 55.803 0.010 0.000 0.867 196 Q CB 1.555 30.283 28.738 -0.016 0.000 1.210 196 Q HN 0.488 nan 8.270 nan 0.000 0.487 197 V N 1.458 121.387 119.914 0.026 0.000 2.919 197 V HA 0.769 4.889 4.120 0.000 0.000 0.316 197 V C -0.018 176.089 176.094 0.022 0.000 1.077 197 V CA -0.541 61.775 62.300 0.027 0.000 0.977 197 V CB 2.083 33.926 31.823 0.033 0.000 1.039 197 V HN 0.791 nan 8.190 nan 0.000 0.441 198 S N 2.687 118.400 115.700 0.021 0.000 2.567 198 S HA 0.716 5.186 4.470 0.000 0.000 0.270 198 S C -1.101 173.509 174.600 0.018 0.000 1.152 198 S CA -0.753 57.459 58.200 0.019 0.000 0.835 198 S CB 1.515 64.724 63.200 0.016 0.000 1.115 198 S HN 0.741 nan 8.310 nan 0.000 0.459 199 I N -0.132 120.449 120.570 0.017 0.000 3.709 199 I HA 0.754 4.924 4.170 0.000 0.000 0.274 199 I C 0.270 176.394 176.117 0.013 0.000 1.240 199 I CA -1.008 60.302 61.300 0.016 0.000 1.076 199 I CB 1.362 39.373 38.000 0.018 0.000 1.389 199 I HN 0.941 nan 8.210 nan 0.000 0.529 200 Q N -0.792 119.015 119.800 0.012 0.000 2.055 200 Q HA 0.044 4.384 4.340 0.000 0.000 0.401 200 Q C 0.922 176.928 176.000 0.009 0.000 0.459 200 Q CA 0.462 56.271 55.803 0.010 0.000 1.132 200 Q CB -0.130 28.613 28.738 0.009 0.000 0.787 200 Q HN 0.788 nan 8.270 nan 0.000 0.394 201 T N 1.758 116.317 114.554 0.008 0.000 2.563 201 T HA -0.393 3.957 4.350 0.000 0.000 0.218 201 T C 0.717 175.420 174.700 0.006 0.000 1.379 201 T CA 2.412 64.515 62.100 0.007 0.000 1.045 201 T CB -1.412 67.460 68.868 0.006 0.000 0.788 201 T HN 0.623 nan 8.240 nan 0.000 0.483 202 D N 1.533 121.937 120.400 0.006 0.000 3.725 202 D HA -0.175 4.465 4.640 0.000 0.000 0.413 202 D C 0.891 177.194 176.300 0.006 0.000 1.205 202 D CA 2.340 56.343 54.000 0.006 0.000 1.211 202 D CB -0.586 40.218 40.800 0.007 0.000 0.901 202 D HN 0.725 nan 8.370 nan 0.000 0.578 203 S N -2.205 113.498 115.700 0.006 0.000 2.333 203 S HA 0.542 5.012 4.470 0.000 0.000 0.208 203 S C 0.361 174.965 174.600 0.006 0.000 0.911 203 S CA 0.117 58.321 58.200 0.005 0.000 1.075 203 S CB 1.213 64.416 63.200 0.005 0.000 1.293 203 S HN 0.746 nan 8.310 nan 0.000 0.396 204 G N 2.307 111.110 108.800 0.006 0.000 4.045 204 G HA2 -0.180 3.780 3.960 0.000 0.000 0.261 204 G HA3 -0.180 3.780 3.960 0.000 0.000 0.261 204 G C -0.255 174.649 174.900 0.007 0.000 1.772 204 G CA 0.074 45.178 45.100 0.006 0.000 1.264 204 G HN 1.457 nan 8.290 nan 0.000 0.609 205 K N 0.260 120.665 120.400 0.008 0.000 4.405 205 K HA -0.073 4.247 4.320 0.000 0.000 0.287 205 K C 0.502 177.107 176.600 0.009 0.000 0.905 205 K CA 1.428 57.720 56.287 0.009 0.000 0.867 205 K CB -1.537 30.968 32.500 0.008 0.000 1.652 205 K HN 0.872 nan 8.250 nan 0.000 0.435 206 T N -0.815 113.744 114.554 0.009 0.000 3.253 206 T HA 0.117 4.467 4.350 0.000 0.000 0.299 206 T C -0.127 174.579 174.700 0.011 0.000 0.927 206 T CA 0.199 62.305 62.100 0.009 0.000 0.926 206 T CB 0.309 69.182 68.868 0.008 0.000 1.183 206 T HN 0.273 nan 8.240 nan 0.000 0.557 207 V N 2.174 122.096 119.914 0.013 0.000 2.752 207 V HA 0.202 4.322 4.120 0.000 0.000 0.306 207 V C 0.492 176.597 176.094 0.019 0.000 1.099 207 V CA -0.512 61.797 62.300 0.016 0.000 1.240 207 V CB -0.378 31.456 31.823 0.018 0.000 0.887 207 V HN 0.109 nan 8.190 nan 0.000 0.499 208 V N 2.787 122.713 119.914 0.020 0.000 2.612 208 V HA 0.579 4.699 4.120 0.000 0.000 0.301 208 V C -0.270 175.840 176.094 0.028 0.000 1.046 208 V CA -0.408 61.904 62.300 0.020 0.000 0.946 208 V CB 1.553 33.385 31.823 0.015 0.000 1.003 208 V HN 0.952 nan 8.190 nan 0.000 0.459 209 D N 1.291 121.707 120.400 0.028 0.000 2.735 209 D HA 0.261 4.901 4.640 0.000 0.000 0.291 209 D C 0.159 176.471 176.300 0.019 0.000 1.205 209 D CA -0.158 53.864 54.000 0.038 0.000 0.777 209 D CB 0.851 41.678 40.800 0.044 0.000 1.234 209 D HN 0.705 nan 8.370 nan 0.000 0.520 210 T N 0.157 114.718 114.554 0.010 0.000 2.855 210 T HA 0.355 4.705 4.350 0.000 0.000 0.314 210 T C 0.845 175.475 174.700 -0.117 0.000 1.077 210 T CA -0.294 61.791 62.100 -0.025 0.000 1.095 210 T CB 0.872 69.735 68.868 -0.009 0.000 0.987 210 T HN 0.369 nan 8.240 nan 0.000 0.546 211 I N -1.635 118.810 120.570 -0.209 0.000 2.605 211 I HA 0.424 4.594 4.170 0.000 0.000 0.276 211 I C -2.969 172.876 176.117 -0.453 0.000 1.161 211 I CA -2.058 58.888 61.300 -0.590 0.000 1.064 211 I CB 1.182 38.856 38.000 -0.544 0.000 1.238 211 I HN 0.369 nan 8.210 nan 0.000 0.487 212 P HA -0.113 nan 4.420 nan 0.000 0.296 212 P C -0.410 176.869 177.300 -0.036 0.000 1.924 212 P CA 0.657 63.692 63.100 -0.109 0.000 1.703 212 P CB 0.258 31.947 31.700 -0.019 0.000 0.419 213 A N -1.119 121.721 122.820 0.034 0.000 2.353 213 A HA 0.611 4.931 4.320 0.000 0.000 0.299 213 A C 0.562 178.170 177.584 0.040 0.000 1.089 213 A CA 0.306 52.390 52.037 0.079 0.000 0.736 213 A CB 0.967 20.061 19.000 0.156 0.000 1.195 213 A HN 0.790 nan 8.150 nan 0.000 0.447 214 G N 2.643 111.432 108.800 -0.018 0.000 2.421 214 G HA2 -0.089 3.871 3.960 0.000 0.000 0.188 214 G HA3 -0.089 3.871 3.960 0.000 0.000 0.188 214 G C -1.825 173.062 174.900 -0.022 0.000 1.001 214 G CA 0.098 45.194 45.100 -0.007 0.000 0.693 214 G HN 0.684 nan 8.290 nan 0.000 0.479 215 P HA 0.428 nan 4.420 nan 0.000 0.291 215 P C 0.552 177.797 177.300 -0.092 0.000 1.287 215 P CA 0.146 63.227 63.100 -0.031 0.000 0.767 215 P CB 0.455 32.144 31.700 -0.019 0.000 1.290 216 E N -1.375 118.774 120.200 -0.084 0.000 2.961 216 E HA 0.560 4.910 4.350 0.000 0.000 0.254 216 E C -0.848 175.648 176.600 -0.174 0.000 1.192 216 E CA -0.342 55.984 56.400 -0.123 0.000 1.069 216 E CB 0.064 29.725 29.700 -0.066 0.000 1.338 216 E HN 0.086 nan 8.360 nan 0.000 0.596 217 L N 0.572 121.695 121.223 -0.166 0.000 2.341 217 L HA 0.379 4.719 4.340 0.000 0.000 0.267 217 L C 0.005 176.841 176.870 -0.056 0.000 1.009 217 L CA -0.485 54.294 54.840 -0.102 0.000 0.819 217 L CB 1.428 43.427 42.059 -0.100 0.000 1.323 217 L HN 0.514 nan 8.230 nan 0.000 0.425 218 I N -1.154 119.400 120.570 -0.028 0.000 4.225 218 I HA 0.324 4.495 4.170 0.000 0.000 0.327 218 I C -0.007 176.107 176.117 -0.005 0.000 1.422 218 I CA -0.307 60.984 61.300 -0.015 0.000 1.150 218 I CB 0.255 38.250 38.000 -0.009 0.000 1.192 218 I HN 0.135 nan 8.210 nan 0.000 0.440 219 V N 1.571 121.483 119.914 -0.004 0.000 2.334 219 V HA 0.445 4.565 4.120 0.000 0.000 0.267 219 V C 0.897 176.995 176.094 0.007 0.000 1.040 219 V CA 0.274 62.576 62.300 0.005 0.000 0.866 219 V CB 0.970 32.799 31.823 0.010 0.000 1.019 219 V HN 0.498 nan 8.190 nan 0.000 0.468 220 S N 4.074 119.779 115.700 0.009 0.000 2.354 220 S HA 0.290 4.760 4.470 0.000 0.000 0.209 220 S C 0.153 174.762 174.600 0.016 0.000 1.248 220 S CA -0.155 58.053 58.200 0.014 0.000 1.211 220 S CB 0.558 63.765 63.200 0.012 0.000 0.896 220 S HN 0.759 nan 8.310 nan 0.000 0.447 221 E N -0.291 119.918 120.200 0.015 0.000 2.156 221 E HA 0.563 4.913 4.350 0.000 0.000 0.279 221 E C 0.303 176.910 176.600 0.012 0.000 0.965 221 E CA 0.640 57.049 56.400 0.015 0.000 0.789 221 E CB 0.672 30.381 29.700 0.015 0.000 1.098 221 E HN 0.786 nan 8.360 nan 0.000 0.397 222 G N 3.446 112.254 108.800 0.012 0.000 2.731 222 G HA2 -0.090 3.870 3.960 0.000 0.000 0.218 222 G HA3 -0.090 3.870 3.960 0.000 0.000 0.218 222 G C -0.267 174.640 174.900 0.011 0.000 1.349 222 G CA 0.263 45.370 45.100 0.011 0.000 1.225 222 G HN 0.886 nan 8.290 nan 0.000 0.526 223 Q N -1.927 117.879 119.800 0.010 0.000 0.288 223 Q HA 0.348 4.688 4.340 0.000 0.000 0.276 223 Q C 0.164 176.171 176.000 0.011 0.000 1.091 223 Q CA 2.829 58.639 55.803 0.011 0.000 0.225 223 Q CB -1.212 27.534 28.738 0.013 0.000 5.637 223 Q HN 2.704 nan 8.270 nan 0.000 0.293 224 A N -0.779 122.048 122.820 0.012 0.000 2.378 224 A HA 0.294 4.614 4.320 0.000 0.000 0.220 224 A C -0.809 176.783 177.584 0.012 0.000 2.858 224 A CA 0.048 52.092 52.037 0.012 0.000 1.613 224 A CB -0.368 18.638 19.000 0.010 0.000 0.255 224 A HN 0.835 nan 8.150 nan 0.000 0.587 225 V N 3.592 123.514 119.914 0.013 0.000 2.539 225 V HA -0.032 4.088 4.120 0.000 0.000 0.300 225 V C 1.394 177.496 176.094 0.014 0.000 1.019 225 V CA 0.829 63.136 62.300 0.012 0.000 1.160 225 V CB 0.112 31.943 31.823 0.012 0.000 0.901 225 V HN 0.572 nan 8.190 nan 0.000 0.481 226 K N 4.672 125.079 120.400 0.012 0.000 2.675 226 K HA 0.086 4.406 4.320 0.000 0.000 0.326 226 K C 1.256 177.864 176.600 0.013 0.000 0.935 226 K CA 0.574 56.868 56.287 0.012 0.000 1.085 226 K CB -0.216 32.289 32.500 0.009 0.000 1.096 226 K HN 0.707 nan 8.250 nan 0.000 0.644 227 A N 1.232 124.058 122.820 0.011 0.000 3.270 227 A HA 0.246 4.566 4.320 0.000 0.000 0.271 227 A C 0.540 178.131 177.584 0.013 0.000 2.082 227 A CA 0.847 52.891 52.037 0.011 0.000 1.509 227 A CB -1.866 17.138 19.000 0.008 0.000 0.851 227 A HN 0.716 nan 8.150 nan 0.000 0.589 228 G N -0.273 108.538 108.800 0.018 0.000 2.929 228 G HA2 0.113 4.073 3.960 0.000 0.000 0.335 228 G HA3 0.113 4.073 3.960 0.000 0.000 0.335 228 G C -0.673 174.240 174.900 0.021 0.000 1.054 228 G CA 0.122 45.235 45.100 0.022 0.000 1.067 228 G HN 0.855 nan 8.290 nan 0.000 0.472 229 E N 0.558 120.776 120.200 0.030 0.000 2.445 229 E HA 0.864 5.214 4.350 0.000 0.000 0.273 229 E C 1.453 178.072 176.600 0.033 0.000 0.961 229 E CA 0.644 57.059 56.400 0.026 0.000 0.807 229 E CB 1.128 30.840 29.700 0.020 0.000 1.362 229 E HN 1.780 nan 8.360 nan 0.000 0.453 230 A N 0.957 123.792 122.820 0.024 0.000 1.650 230 A HA -0.377 3.943 4.320 0.000 0.000 0.324 230 A C 2.013 179.617 177.584 0.033 0.000 3.888 230 A CA 3.679 55.730 52.037 0.024 0.000 0.878 230 A CB -2.250 16.760 19.000 0.017 0.000 0.752 230 A HN 0.980 nan 8.150 nan 0.000 0.593 231 L N -2.094 119.153 121.223 0.040 0.000 2.113 231 L HA -0.281 4.059 4.340 0.000 0.000 0.221 231 L C 2.067 178.953 176.870 0.026 0.000 1.084 231 L CA 3.417 58.278 54.840 0.034 0.000 0.787 231 L CB -1.910 40.174 42.059 0.041 0.000 0.893 231 L HN 0.452 nan 8.230 nan 0.000 0.440 232 T N -0.443 114.143 114.554 0.053 0.000 2.814 232 T HA 0.047 4.397 4.350 0.000 0.000 0.254 232 T C 0.755 175.467 174.700 0.021 0.000 1.037 232 T CA 0.607 62.737 62.100 0.051 0.000 1.143 232 T CB -0.641 68.320 68.868 0.156 0.000 0.866 232 T HN 0.862 nan 8.240 nan 0.000 0.431 233 N N 1.408 120.126 118.700 0.030 0.000 6.084 233 N HA -0.222 4.518 4.740 0.000 0.000 0.397 233 N C -1.483 174.045 175.510 0.030 0.000 1.184 233 N CA 0.138 53.200 53.050 0.019 0.000 2.157 233 N CB -1.119 37.369 38.487 0.003 0.000 0.675 233 N HN 0.401 nan 8.380 nan 0.000 0.568 234 N N 1.622 120.335 118.700 0.021 0.000 2.678 234 N HA 0.211 4.952 4.740 0.000 0.000 0.231 234 N C -1.504 174.019 175.510 0.023 0.000 1.038 234 N CA -1.579 51.484 53.050 0.022 0.000 0.932 234 N CB 0.651 39.147 38.487 0.014 0.000 1.176 234 N HN 0.383 nan 8.380 nan 0.000 0.511 235 P HA -0.140 nan 4.420 nan 0.000 0.216 235 P C 0.286 177.602 177.300 0.028 0.000 1.150 235 P CA 1.001 64.120 63.100 0.031 0.000 0.843 235 P CB 0.088 31.816 31.700 0.046 0.000 0.787 236 N N 0.842 119.554 118.700 0.022 0.000 2.498 236 N HA -0.003 4.737 4.740 0.000 0.000 0.277 236 N C 0.713 176.244 175.510 0.035 0.000 1.208 236 N CA 0.065 53.126 53.050 0.018 0.000 1.029 236 N CB -0.482 38.006 38.487 0.000 0.000 1.403 236 N HN -0.210 nan 8.380 nan 0.000 0.500 237 V N 2.668 122.612 119.914 0.050 0.000 3.592 237 V HA 0.244 4.364 4.120 0.000 0.000 0.272 237 V C 1.239 177.389 176.094 0.095 0.000 1.228 237 V CA 0.641 62.983 62.300 0.070 0.000 1.173 237 V CB -0.981 30.889 31.823 0.078 0.000 0.873 237 V HN 0.558 nan 8.190 nan 0.000 0.476 238 G N -0.302 108.543 108.800 0.076 0.000 2.489 238 G HA2 0.587 4.547 3.960 0.000 0.000 0.271 238 G HA3 0.587 4.547 3.960 0.000 0.000 0.271 238 G C 0.313 175.276 174.900 0.105 0.000 1.427 238 G CA 0.189 45.341 45.100 0.086 0.000 1.057 238 G HN 1.495 nan 8.290 nan 0.000 0.532 239 G N -2.688 106.197 108.800 0.142 0.000 2.381 239 G HA2 0.388 4.348 3.960 0.000 0.000 0.672 239 G HA3 0.388 4.348 3.960 0.000 0.000 0.672 239 G C -1.389 173.665 174.900 0.257 0.000 1.324 239 G CA -0.387 44.833 45.100 0.199 0.000 0.975 239 G HN 1.165 nan 8.290 nan 0.000 0.593 240 F N 1.504 121.490 119.950 0.059 0.000 2.469 240 F HA 0.800 5.327 4.527 0.000 0.000 0.332 240 F C 0.692 176.502 175.800 0.015 0.000 1.103 240 F CA -0.163 57.855 58.000 0.030 0.000 0.979 240 F CB 1.593 40.615 39.000 0.036 0.000 1.137 240 F HN 0.950 nan 8.300 nan 0.000 0.463 241 G N 3.431 111.925 108.800 -0.511 0.000 2.705 241 G HA2 0.622 4.582 3.960 0.000 0.000 0.299 241 G HA3 0.622 4.582 3.960 0.000 0.000 0.299 241 G C -1.606 172.713 174.900 -0.969 0.000 1.315 241 G CA -0.571 44.169 45.100 -0.601 0.000 1.045 241 G HN 0.574 nan 8.290 nan 0.000 0.517 242 Q N -0.724 118.781 119.800 -0.491 0.000 2.438 242 Q HA 0.358 4.699 4.340 0.000 0.000 0.272 242 Q C -2.338 173.543 176.000 -0.198 0.000 0.994 242 Q CA -0.645 54.949 55.803 -0.347 0.000 0.887 242 Q CB 3.001 31.540 28.738 -0.331 0.000 1.432 242 Q HN 0.566 nan 8.270 nan 0.000 0.392 243 D N 0.703 121.014 120.400 -0.148 0.000 2.717 243 D HA 0.441 5.081 4.640 0.000 0.000 0.223 243 D C -1.819 174.394 176.300 -0.144 0.000 1.240 243 D CA -0.124 53.800 54.000 -0.126 0.000 0.801 243 D CB 1.975 42.720 40.800 -0.092 0.000 1.556 243 D HN 0.380 nan 8.370 nan 0.000 0.462 244 D N -0.067 120.232 120.400 -0.168 0.000 2.490 244 D HA 0.763 5.403 4.640 0.000 0.000 0.232 244 D C -0.931 175.287 176.300 -0.136 0.000 1.053 244 D CA -0.386 53.478 54.000 -0.227 0.000 0.914 244 D CB 2.274 42.852 40.800 -0.371 0.000 1.431 244 D HN 0.123 nan 8.370 nan 0.000 0.483 245 T N -0.405 114.085 114.554 -0.105 0.000 2.893 245 T HA 0.293 4.643 4.350 0.000 0.000 0.337 245 T C -1.808 172.864 174.700 -0.046 0.000 1.587 245 T CA -0.624 61.437 62.100 -0.067 0.000 1.066 245 T CB 1.171 70.006 68.868 -0.054 0.000 1.414 245 T HN 0.280 nan 8.240 nan 0.000 0.488 246 E N 1.603 121.777 120.200 -0.043 0.000 2.222 246 E HA 0.728 5.078 4.350 0.000 0.000 0.272 246 E C -0.841 175.736 176.600 -0.039 0.000 0.982 246 E CA -0.847 55.533 56.400 -0.034 0.000 0.842 246 E CB 2.050 31.727 29.700 -0.038 0.000 1.144 246 E HN 0.530 nan 8.360 nan 0.000 0.397 247 I N 1.983 122.534 120.570 -0.031 0.000 2.644 247 I HA 0.250 4.420 4.170 0.000 0.000 0.291 247 I C -1.524 174.606 176.117 0.022 0.000 1.180 247 I CA -0.857 60.417 61.300 -0.044 0.000 1.040 247 I CB 1.667 39.592 38.000 -0.125 0.000 1.255 247 I HN 0.259 nan 8.210 nan 0.000 0.422 248 V N 7.587 127.516 119.914 0.024 0.000 2.439 248 V HA 0.299 4.419 4.120 0.000 0.000 0.282 248 V C -0.010 176.175 176.094 0.152 0.000 1.039 248 V CA -0.535 61.815 62.300 0.084 0.000 0.913 248 V CB 1.685 33.537 31.823 0.047 0.000 0.983 248 V HN 0.493 nan 8.190 nan 0.000 0.460 249 L N 5.611 127.005 121.223 0.286 0.000 2.321 249 L HA 0.472 4.812 4.340 0.000 0.000 0.272 249 L C -0.066 177.061 176.870 0.429 0.000 1.050 249 L CA -0.269 54.784 54.840 0.355 0.000 0.893 249 L CB 1.132 43.473 42.059 0.470 0.000 1.272 249 L HN 0.805 nan 8.230 nan 0.000 0.435 250 Q N 2.862 122.836 119.800 0.290 0.000 2.212 250 Q HA 0.278 4.618 4.340 0.000 0.000 0.238 250 Q C -1.020 175.030 176.000 0.085 0.000 0.955 250 Q CA -0.297 55.608 55.803 0.170 0.000 0.906 250 Q CB 1.640 30.416 28.738 0.063 0.000 1.215 250 Q HN 0.601 nan 8.270 nan 0.000 0.478 251 D N 2.236 122.417 120.400 -0.366 0.000 2.492 251 D HA 0.333 4.973 4.640 0.000 0.000 0.248 251 D C -2.049 174.097 176.300 -0.258 0.000 1.101 251 D CA -2.265 51.372 54.000 -0.605 0.000 0.840 251 D CB 1.651 41.309 40.800 -1.903 0.000 1.209 251 D HN 0.372 nan 8.370 nan 0.000 0.524 252 P HA -0.139 nan 4.420 nan 0.000 0.221 252 P C 0.787 178.053 177.300 -0.055 0.000 1.145 252 P CA 0.580 63.649 63.100 -0.051 0.000 0.795 252 P CB 0.488 32.178 31.700 -0.016 0.000 0.775 253 N N 0.666 119.330 118.700 -0.060 0.000 2.058 253 N HA -0.121 4.620 4.740 0.000 0.000 0.191 253 N C 1.950 177.514 175.510 0.090 0.000 1.037 253 N CA 1.166 54.228 53.050 0.020 0.000 0.848 253 N CB -0.668 37.856 38.487 0.061 0.000 1.021 253 N HN 0.140 nan 8.380 nan 0.000 0.422 254 R N 0.553 121.055 120.500 0.004 0.000 2.136 254 R HA -0.138 4.202 4.340 0.000 0.000 0.242 254 R C 2.260 178.590 176.300 0.051 0.000 1.131 254 R CA 1.700 57.816 56.100 0.025 0.000 0.937 254 R CB -0.900 29.349 30.300 -0.085 0.000 0.863 254 R HN 0.056 nan 8.270 nan 0.000 0.435 255 V N 1.855 121.766 119.914 -0.005 0.000 2.278 255 V HA -0.365 3.755 4.120 0.000 0.000 0.251 255 V C 2.483 178.579 176.094 0.005 0.000 1.062 255 V CA 2.349 64.651 62.300 0.003 0.000 1.038 255 V CB -0.801 31.013 31.823 -0.014 0.000 0.646 255 V HN 0.452 nan 8.190 nan 0.000 0.447 256 K N -0.700 119.674 120.400 -0.044 0.000 1.991 256 K HA -0.260 4.060 4.320 0.000 0.000 0.212 256 K C 2.022 178.533 176.600 -0.147 0.000 1.049 256 K CA 2.460 58.652 56.287 -0.158 0.000 0.932 256 K CB -0.494 31.842 32.500 -0.272 0.000 0.717 256 K HN 0.531 nan 8.250 nan 0.000 0.441 257 W N 0.994 122.296 121.300 0.003 0.000 2.374 257 W HA -0.091 4.569 4.660 0.000 0.000 0.288 257 W C 2.545 179.108 176.519 0.072 0.000 1.218 257 W CA 0.643 58.005 57.345 0.030 0.000 1.245 257 W CB -0.195 29.269 29.460 0.006 0.000 1.126 257 W HN 0.177 nan 8.180 nan 0.000 0.545 258 M N 0.446 120.209 119.600 0.273 0.000 2.065 258 M HA -0.233 4.247 4.480 0.000 0.000 0.259 258 M C 1.813 178.235 176.300 0.203 0.000 1.069 258 M CA 1.966 57.400 55.300 0.223 0.000 1.110 258 M CB -1.000 31.678 32.600 0.130 0.000 1.328 258 M HN 0.034 nan 8.290 nan 0.000 0.405 259 I N 0.353 120.985 120.570 0.103 0.000 2.163 259 I HA -0.273 3.897 4.170 0.000 0.000 0.243 259 I C 2.649 178.797 176.117 0.052 0.000 1.085 259 I CA 1.433 62.763 61.300 0.050 0.000 1.347 259 I CB -1.337 36.661 38.000 -0.004 0.000 1.044 259 I HN 0.311 nan 8.210 nan 0.000 0.408 260 A N 1.282 124.134 122.820 0.053 0.000 1.873 260 A HA -0.301 4.019 4.320 0.000 0.000 0.218 260 A C 2.317 179.993 177.584 0.154 0.000 1.193 260 A CA 1.941 54.022 52.037 0.074 0.000 0.629 260 A CB -1.266 17.771 19.000 0.061 0.000 0.826 260 A HN 0.478 nan 8.150 nan 0.000 0.447 261 F N 0.024 120.048 119.950 0.124 0.000 2.161 261 F HA -0.180 4.347 4.527 0.000 0.000 0.300 261 F C 1.863 177.696 175.800 0.055 0.000 1.089 261 F CA 1.756 59.817 58.000 0.101 0.000 1.282 261 F CB -0.216 38.848 39.000 0.105 0.000 1.010 261 F HN 0.173 nan 8.300 nan 0.000 0.485 262 I N 0.247 120.786 120.570 -0.052 0.000 2.194 262 I HA -0.383 3.787 4.170 0.000 0.000 0.246 262 I C 2.403 178.404 176.117 -0.193 0.000 1.093 262 I CA 1.600 62.799 61.300 -0.168 0.000 1.355 262 I CB -0.680 37.305 38.000 -0.025 0.000 1.046 262 I HN 0.330 nan 8.210 nan 0.000 0.413 263 C N -0.687 118.545 119.300 -0.113 0.000 2.467 263 C HA -0.028 4.432 4.460 0.000 0.000 0.279 263 C C 2.627 177.545 174.990 -0.120 0.000 1.347 263 C CA -0.261 58.702 59.018 -0.092 0.000 1.748 263 C CB -1.071 26.637 27.740 -0.052 0.000 1.977 263 C HN 0.484 nan 8.230 nan 0.000 0.501 264 L N 1.312 122.447 121.223 -0.146 0.000 2.043 264 L HA -0.156 4.184 4.340 0.000 0.000 0.212 264 L C 2.443 179.176 176.870 -0.229 0.000 1.075 264 L CA 2.014 56.761 54.840 -0.154 0.000 0.752 264 L CB -0.544 41.443 42.059 -0.120 0.000 0.891 264 L HN 0.252 nan 8.230 nan 0.000 0.432 265 V N 0.160 119.847 119.914 -0.378 0.000 2.221 265 V HA -0.351 3.770 4.120 0.000 0.000 0.242 265 V C 2.673 178.664 176.094 -0.171 0.000 1.041 265 V CA 2.007 64.113 62.300 -0.323 0.000 0.995 265 V CB -0.607 30.964 31.823 -0.420 0.000 0.635 265 V HN 0.387 nan 8.190 nan 0.000 0.448 266 M N -0.481 119.034 119.600 -0.142 0.000 2.146 266 M HA -0.297 4.183 4.480 0.000 0.000 0.251 266 M C 2.275 178.534 176.300 -0.069 0.000 1.083 266 M CA 1.949 57.198 55.300 -0.086 0.000 1.076 266 M CB -0.905 31.654 32.600 -0.069 0.000 1.332 266 M HN 0.296 nan 8.290 nan 0.000 0.400 267 L N 0.330 121.508 121.223 -0.075 0.000 1.988 267 L HA -0.139 4.201 4.340 0.000 0.000 0.207 267 L C 2.809 179.649 176.870 -0.050 0.000 1.071 267 L CA 2.226 57.033 54.840 -0.055 0.000 0.744 267 L CB -1.210 40.817 42.059 -0.053 0.000 0.893 267 L HN 0.344 nan 8.230 nan 0.000 0.433 268 A N -0.165 122.618 122.820 -0.062 0.000 1.873 268 A HA -0.299 4.021 4.320 0.000 0.000 0.218 268 A C 2.017 179.576 177.584 -0.041 0.000 1.193 268 A CA 2.114 54.122 52.037 -0.049 0.000 0.629 268 A CB -0.660 18.305 19.000 -0.058 0.000 0.826 268 A HN 0.690 nan 8.150 nan 0.000 0.447 269 Q N -0.537 119.233 119.800 -0.049 0.000 2.096 269 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 269 Q C 2.139 178.123 176.000 -0.027 0.000 0.982 269 Q CA 1.455 57.237 55.803 -0.036 0.000 0.850 269 Q CB -0.601 28.114 28.738 -0.039 0.000 0.901 269 Q HN 0.677 nan 8.270 nan 0.000 0.422 270 L N 0.327 121.533 121.223 -0.029 0.000 2.005 270 L HA -0.119 4.221 4.340 0.000 0.000 0.207 270 L C 2.198 179.057 176.870 -0.019 0.000 1.072 270 L CA 1.894 56.720 54.840 -0.022 0.000 0.744 270 L CB -0.981 41.064 42.059 -0.023 0.000 0.895 270 L HN 0.262 nan 8.230 nan 0.000 0.433 271 M N -0.222 119.365 119.600 -0.020 0.000 2.255 271 M HA -0.230 4.250 4.480 0.000 0.000 0.259 271 M C 2.020 178.312 176.300 -0.013 0.000 1.071 271 M CA 1.820 57.110 55.300 -0.016 0.000 1.074 271 M CB -0.326 32.263 32.600 -0.017 0.000 1.384 271 M HN 0.327 nan 8.290 nan 0.000 0.415 272 L N -1.386 119.829 121.223 -0.014 0.000 2.071 272 L HA -0.115 4.225 4.340 0.000 0.000 0.201 272 L C 2.100 178.964 176.870 -0.009 0.000 1.076 272 L CA 0.474 55.307 54.840 -0.011 0.000 0.755 272 L CB -0.586 41.467 42.059 -0.011 0.000 0.915 272 L HN 0.196 nan 8.230 nan 0.000 0.445 273 I N 0.113 120.676 120.570 -0.011 0.000 2.236 273 I HA -0.346 3.824 4.170 0.000 0.000 0.249 273 I C 2.548 178.660 176.117 -0.009 0.000 1.102 273 I CA 1.743 63.038 61.300 -0.009 0.000 1.365 273 I CB -0.992 37.002 38.000 -0.011 0.000 1.051 273 I HN 0.318 nan 8.210 nan 0.000 0.420 274 L N 0.566 121.784 121.223 -0.009 0.000 2.012 274 L HA -0.260 4.080 4.340 0.000 0.000 0.210 274 L C 2.705 179.571 176.870 -0.007 0.000 1.073 274 L CA 1.655 56.490 54.840 -0.008 0.000 0.748 274 L CB -0.563 41.491 42.059 -0.009 0.000 0.891 274 L HN 0.213 nan 8.230 nan 0.000 0.431 275 K N 0.795 121.191 120.400 -0.006 0.000 2.044 275 K HA -0.252 4.068 4.320 0.000 0.000 0.210 275 K C 2.132 178.729 176.600 -0.005 0.000 1.049 275 K CA 1.698 57.982 56.287 -0.005 0.000 0.927 275 K CB -0.270 32.227 32.500 -0.005 0.000 0.713 275 K HN 0.017 nan 8.250 nan 0.000 0.443 276 K N 0.668 121.065 120.400 -0.005 0.000 1.991 276 K HA -0.216 4.104 4.320 0.000 0.000 0.212 276 K C 1.726 178.324 176.600 -0.004 0.000 1.049 276 K CA 1.769 58.053 56.287 -0.004 0.000 0.932 276 K CB -0.178 32.319 32.500 -0.005 0.000 0.717 276 K HN 0.095 nan 8.250 nan 0.000 0.441 277 K N 0.797 121.194 120.400 -0.004 0.000 2.005 277 K HA -0.306 4.014 4.320 0.000 0.000 0.229 277 K C 2.063 178.661 176.600 -0.004 0.000 1.050 277 K CA 2.079 58.363 56.287 -0.004 0.000 0.994 277 K CB -0.958 31.539 32.500 -0.005 0.000 0.736 277 K HN 0.447 nan 8.250 nan 0.000 0.448 278 Q N 0.852 120.649 119.800 -0.004 0.000 2.366 278 Q HA -0.198 4.142 4.340 0.000 0.000 0.214 278 Q C 1.934 177.933 176.000 -0.003 0.000 0.994 278 Q CA 1.587 57.388 55.803 -0.003 0.000 0.909 278 Q CB 0.073 28.809 28.738 -0.003 0.000 0.918 278 Q HN 0.208 nan 8.270 nan 0.000 0.436 279 V N 0.146 120.058 119.914 -0.003 0.000 2.599 279 V HA -0.119 4.001 4.120 0.000 0.000 0.245 279 V C 1.662 177.754 176.094 -0.002 0.000 1.046 279 V CA 1.242 63.541 62.300 -0.002 0.000 1.065 279 V CB -0.183 31.639 31.823 -0.002 0.000 0.703 279 V HN 0.319 nan 8.190 nan 0.000 0.464 280 E N -0.226 119.973 120.200 -0.002 0.000 2.448 280 E HA -0.289 4.061 4.350 0.000 0.000 0.203 280 E C 1.880 178.479 176.600 -0.002 0.000 1.046 280 E CA 1.139 57.538 56.400 -0.002 0.000 0.871 280 E CB 0.107 29.805 29.700 -0.003 0.000 0.790 280 E HN 0.459 nan 8.360 nan 0.000 0.545 281 K N -0.439 119.960 120.400 -0.002 0.000 2.214 281 K HA -0.053 4.267 4.320 0.000 0.000 0.210 281 K C 1.901 178.500 176.600 -0.002 0.000 1.036 281 K CA 0.789 57.074 56.287 -0.002 0.000 0.958 281 K CB 0.091 32.590 32.500 -0.002 0.000 0.973 281 K HN -0.001 nan 8.250 nan 0.000 0.466 282 V N 0.776 120.689 119.914 -0.002 0.000 2.439 282 V HA -0.338 3.782 4.120 0.000 0.000 0.253 282 V C 2.005 178.098 176.094 -0.001 0.000 1.074 282 V CA 1.955 64.254 62.300 -0.001 0.000 1.076 282 V CB -1.069 30.753 31.823 -0.001 0.000 0.664 282 V HN 0.339 nan 8.190 nan 0.000 0.461 283 Q N 0.855 120.654 119.800 -0.002 0.000 2.016 283 Q HA -0.050 4.291 4.340 0.000 0.000 0.200 283 Q C 2.564 178.564 176.000 -0.001 0.000 0.978 283 Q CA 1.686 57.488 55.803 -0.001 0.000 0.833 283 Q CB -0.552 28.185 28.738 -0.002 0.000 0.895 283 Q HN 0.704 nan 8.270 nan 0.000 0.427 284 A N 1.138 123.957 122.820 -0.001 0.000 2.093 284 A HA -0.216 4.104 4.320 0.000 0.000 0.222 284 A C 2.133 179.717 177.584 -0.001 0.000 1.162 284 A CA 1.677 53.713 52.037 -0.001 0.000 0.655 284 A CB -0.670 18.329 19.000 -0.002 0.000 0.805 284 A HN 0.418 nan 8.150 nan 0.000 0.461 285 A N -1.296 121.523 122.820 -0.001 0.000 2.206 285 A HA 0.161 4.481 4.320 0.000 0.000 0.211 285 A C 1.572 179.155 177.584 -0.001 0.000 1.158 285 A CA 1.295 53.331 52.037 -0.001 0.000 0.761 285 A CB -0.124 18.876 19.000 -0.001 0.000 0.801 285 A HN 0.384 nan 8.150 nan 0.000 0.473 286 E N -1.444 118.755 120.200 -0.001 0.000 2.481 286 E HA 0.267 4.617 4.350 0.000 0.000 0.198 286 E C 1.483 178.083 176.600 -0.001 0.000 1.027 286 E CA 0.232 56.631 56.400 -0.001 0.000 0.900 286 E CB 0.041 29.741 29.700 -0.001 0.000 0.993 286 E HN 0.641 nan 8.360 nan 0.000 0.482 287 M N 0.107 119.706 119.600 -0.001 0.000 2.398 287 M HA 0.070 4.550 4.480 0.000 0.000 0.261 287 M C 1.095 177.395 176.300 -0.001 0.000 1.125 287 M CA 0.599 55.898 55.300 -0.001 0.000 1.183 287 M CB 0.081 32.680 32.600 -0.001 0.000 1.322 287 M HN 0.038 nan 8.290 nan 0.000 0.467 288 N N 0.000 118.699 118.700 -0.001 0.000 1.763 288 N HA 0.000 4.740 4.740 0.000 0.000 0.220 288 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 288 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 288 N HN 0.000 nan 8.380 nan 0.000 0.667