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 1vf5_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 KVQAAE 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 0.000 175.367 175.900 -0.889 0.000 1.272 1 Y CA 0.000 57.402 58.100 -1.163 0.000 1.940 1 Y CB 0.000 37.150 38.460 -2.184 0.000 1.050 2 P HA -0.183 nan 4.420 nan 0.000 0.216 2 P C 1.269 178.577 177.300 0.015 0.000 1.154 2 P CA 2.071 65.063 63.100 -0.180 0.000 0.865 2 P CB -0.007 31.675 31.700 -0.029 0.000 0.789 3 F N -2.488 117.478 119.950 0.026 0.000 2.192 3 F HA -0.153 4.374 4.527 -0.000 0.000 0.301 3 F C 2.385 178.475 175.800 0.483 0.000 1.079 3 F CA 0.153 58.241 58.000 0.146 0.000 1.303 3 F CB -2.457 36.568 39.000 0.041 0.000 1.024 3 F HN 0.101 nan 8.300 nan 0.000 0.494 4 W N 0.533 121.907 121.300 0.124 0.000 2.388 4 W HA -0.068 4.592 4.660 0.000 0.000 0.294 4 W C 2.587 179.171 176.519 0.109 0.000 1.212 4 W CA 0.428 57.838 57.345 0.108 0.000 1.271 4 W CB -0.386 29.135 29.460 0.101 0.000 1.126 4 W HN 0.041 nan 8.180 nan 0.000 0.535 5 A N 0.235 123.296 122.820 0.401 0.000 1.898 5 A HA -0.278 4.042 4.320 -0.000 0.000 0.216 5 A C 1.877 179.678 177.584 0.362 0.000 1.181 5 A CA 1.820 54.117 52.037 0.433 0.000 0.620 5 A CB -1.110 18.133 19.000 0.404 0.000 0.819 5 A HN 0.387 nan 8.150 nan 0.000 0.442 6 Q N -0.540 119.320 119.800 0.100 0.000 2.096 6 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 6 Q C 2.157 178.099 176.000 -0.096 0.000 0.982 6 Q CA 2.127 57.722 55.803 -0.347 0.000 0.850 6 Q CB -0.155 28.397 28.738 -0.310 0.000 0.901 6 Q HN 0.820 nan 8.270 nan 0.000 0.422 7 Q N -1.042 118.785 119.800 0.045 0.000 2.187 7 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 7 Q C 1.938 177.908 176.000 -0.049 0.000 0.957 7 Q CA 1.644 57.453 55.803 0.010 0.000 0.857 7 Q CB 0.256 29.015 28.738 0.034 0.000 0.929 7 Q HN 0.345 nan 8.270 nan 0.000 0.453 8 T N -0.189 114.327 114.554 -0.063 0.000 2.770 8 T HA -0.068 4.282 4.350 -0.000 0.000 0.258 8 T C 0.069 174.517 174.700 -0.419 0.000 1.039 8 T CA 1.014 62.919 62.100 -0.326 0.000 1.143 8 T CB -0.049 68.516 68.868 -0.505 0.000 0.866 8 T HN 0.231 nan 8.240 nan 0.000 0.428 9 Y N 1.318 121.692 120.300 0.123 0.000 2.553 9 Y HA 0.325 4.875 4.550 -0.000 0.000 0.369 9 Y C -1.788 174.257 175.900 0.242 0.000 0.964 9 Y CA -3.179 55.010 58.100 0.149 0.000 1.156 9 Y CB 0.168 38.713 38.460 0.142 0.000 1.218 9 Y HN 0.126 nan 8.280 nan 0.000 0.630 10 P HA -0.226 nan 4.420 nan 0.000 0.218 10 P C -1.337 176.150 177.300 0.312 0.000 1.154 10 P CA 2.168 65.367 63.100 0.164 0.000 0.872 10 P CB -0.758 30.978 31.700 0.060 0.000 0.790 11 P HA -0.047 nan 4.420 nan 0.000 0.214 11 P C 0.772 178.215 177.300 0.238 0.000 1.162 11 P CA 1.809 65.043 63.100 0.223 0.000 0.874 11 P CB -0.138 31.646 31.700 0.140 0.000 0.784 12 T N -0.887 113.774 114.554 0.179 0.000 2.909 12 T HA 0.409 4.759 4.350 -0.000 0.000 0.299 12 T C -2.376 172.179 174.700 -0.242 0.000 1.073 12 T CA -2.108 59.948 62.100 -0.073 0.000 0.999 12 T CB 1.998 70.822 68.868 -0.075 0.000 1.098 12 T HN -0.132 nan 8.240 nan 0.000 0.477 13 P HA 0.132 nan 4.420 nan 0.000 0.245 13 P C -0.193 176.910 177.300 -0.329 0.000 1.206 13 P CA 0.110 62.830 63.100 -0.634 0.000 0.781 13 P CB 0.189 31.326 31.700 -0.937 0.000 0.994 14 R N -0.743 119.587 120.500 -0.284 0.000 2.561 14 R HA 0.496 4.836 4.340 -0.000 0.000 0.297 14 R C -0.455 175.733 176.300 -0.187 0.000 0.969 14 R CA -0.815 55.149 56.100 -0.227 0.000 0.879 14 R CB 1.267 31.419 30.300 -0.247 0.000 1.178 14 R HN -0.175 nan 8.270 nan 0.000 0.445 15 E N 3.096 123.193 120.200 -0.171 0.000 2.408 15 E HA 0.025 4.375 4.350 -0.000 0.000 0.259 15 E C -1.599 174.947 176.600 -0.090 0.000 1.110 15 E CA -1.789 54.536 56.400 -0.124 0.000 0.929 15 E CB 0.641 30.270 29.700 -0.118 0.000 0.971 15 E HN 0.468 nan 8.360 nan 0.000 0.438 16 P HA -0.220 nan 4.420 nan 0.000 0.219 16 P C 1.324 178.601 177.300 -0.040 0.000 1.144 16 P CA 1.566 64.640 63.100 -0.044 0.000 0.806 16 P CB 0.019 31.704 31.700 -0.024 0.000 0.771 17 T N -4.773 109.757 114.554 -0.040 0.000 3.023 17 T HA 0.155 4.505 4.350 -0.000 0.000 0.266 17 T C 1.631 176.314 174.700 -0.028 0.000 1.093 17 T CA 1.300 63.383 62.100 -0.028 0.000 1.129 17 T CB -0.697 68.157 68.868 -0.024 0.000 0.899 17 T HN 0.243 nan 8.240 nan 0.000 0.491 18 G N 1.688 110.457 108.800 -0.051 0.000 2.238 18 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 18 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 18 G C 0.202 175.081 174.900 -0.035 0.000 0.996 18 G CA -0.095 44.974 45.100 -0.052 0.000 0.632 18 G HN 0.989 nan 8.290 nan 0.000 0.503 19 R N 1.154 121.639 120.500 -0.025 0.000 2.438 19 R HA 0.659 4.999 4.340 -0.000 0.000 0.287 19 R C 0.518 176.801 176.300 -0.028 0.000 1.077 19 R CA -0.617 55.490 56.100 0.011 0.000 1.034 19 R CB 0.756 31.061 30.300 0.009 0.000 0.993 19 R HN 0.112 nan 8.270 nan 0.000 0.459 20 I N 3.926 124.527 120.570 0.052 0.000 2.638 20 I HA -0.063 4.107 4.170 -0.000 0.000 0.286 20 I C 1.794 177.788 176.117 -0.206 0.000 1.088 20 I CA -0.577 60.707 61.300 -0.027 0.000 1.397 20 I CB 1.201 39.322 38.000 0.203 0.000 1.414 20 I HN 0.810 nan 8.210 nan 0.000 0.566 21 V N 1.448 121.169 119.914 -0.321 0.000 3.383 21 V HA -0.144 3.976 4.120 -0.000 0.000 0.272 21 V C 2.006 177.864 176.094 -0.392 0.000 1.181 21 V CA 0.810 62.818 62.300 -0.487 0.000 1.171 21 V CB -1.326 29.958 31.823 -0.898 0.000 0.800 21 V HN 0.858 nan 8.190 nan 0.000 0.515 22 C N 1.180 120.150 119.300 -0.550 0.000 2.453 22 C HA 0.071 4.531 4.460 -0.000 0.000 0.277 22 C C 3.207 177.830 174.990 -0.613 0.000 1.262 22 C CA 1.050 59.644 59.018 -0.705 0.000 1.718 22 C CB -1.462 25.462 27.740 -1.360 0.000 2.031 22 C HN 0.717 nan 8.230 nan 0.000 0.480 23 A N 1.216 123.589 122.820 -0.745 0.000 2.204 23 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 23 A C 1.808 179.319 177.584 -0.123 0.000 1.165 23 A CA 1.636 53.497 52.037 -0.294 0.000 0.671 23 A CB -0.649 18.295 19.000 -0.093 0.000 0.792 23 A HN 0.769 nan 8.150 nan 0.000 0.473 24 N N -0.808 117.821 118.700 -0.118 0.000 2.270 24 N HA -0.100 4.640 4.740 -0.000 0.000 0.181 24 N C 1.276 176.794 175.510 0.014 0.000 1.016 24 N CA 1.728 54.769 53.050 -0.016 0.000 0.870 24 N CB -0.143 38.383 38.487 0.064 0.000 0.979 24 N HN 0.593 nan 8.380 nan 0.000 0.431 25 C N -1.258 118.059 119.300 0.028 0.000 2.964 25 C HA 0.200 4.660 4.460 -0.000 0.000 0.358 25 C C 0.755 175.750 174.990 0.007 0.000 1.289 25 C CA -0.416 58.630 59.018 0.047 0.000 1.856 25 C CB -0.305 27.512 27.740 0.129 0.000 2.488 25 C HN 0.364 nan 8.230 nan 0.000 0.604 26 H N 2.071 121.060 119.070 -0.135 0.000 2.486 26 H HA 0.227 4.783 4.556 -0.000 0.000 0.239 26 H C 0.421 175.717 175.328 -0.053 0.000 1.480 26 H CA -0.167 55.819 56.048 -0.103 0.000 1.324 26 H CB 0.425 30.126 29.762 -0.102 0.000 1.486 26 H HN 0.402 nan 8.280 nan 0.000 0.544 27 L N 0.097 121.329 121.223 0.015 0.000 2.622 27 L HA 0.219 4.559 4.340 -0.000 0.000 0.233 27 L C 1.272 178.159 176.870 0.028 0.000 1.156 27 L CA 0.102 54.953 54.840 0.017 0.000 0.866 27 L CB -0.285 41.764 42.059 -0.016 0.000 0.980 27 L HN 0.254 nan 8.230 nan 0.000 0.448 28 A N 0.519 123.360 122.820 0.035 0.000 2.301 28 A HA 0.825 5.145 4.320 -0.000 0.000 0.312 28 A C 0.162 177.784 177.584 0.064 0.000 1.182 28 A CA -0.129 51.924 52.037 0.026 0.000 0.826 28 A CB 0.638 19.632 19.000 -0.009 0.000 1.134 28 A HN 0.258 nan 8.150 nan 0.000 0.501 29 A N 2.885 125.732 122.820 0.045 0.000 2.312 29 A HA 0.773 5.093 4.320 -0.000 0.000 0.326 29 A C -0.027 177.568 177.584 0.018 0.000 1.172 29 A CA -0.519 51.544 52.037 0.044 0.000 0.821 29 A CB 0.761 19.780 19.000 0.033 0.000 1.166 29 A HN 0.738 nan 8.150 nan 0.000 0.493 30 K N 1.156 121.556 120.400 0.001 0.000 2.522 30 K HA 0.498 4.818 4.320 -0.000 0.000 0.275 30 K C -2.977 173.604 176.600 -0.030 0.000 1.006 30 K CA -1.750 54.537 56.287 -0.001 0.000 0.890 30 K CB 1.467 33.968 32.500 0.001 0.000 1.475 30 K HN 0.388 nan 8.250 nan 0.000 0.441 31 P HA 0.154 nan 4.420 nan 0.000 0.273 31 P C -1.329 175.929 177.300 -0.071 0.000 1.252 31 P CA -0.092 62.988 63.100 -0.034 0.000 0.809 31 P CB 0.399 32.098 31.700 -0.002 0.000 1.017 32 A N -0.576 122.197 122.820 -0.079 0.000 2.580 32 A HA 0.534 4.854 4.320 -0.000 0.000 0.301 32 A C -1.448 176.085 177.584 -0.085 0.000 1.054 32 A CA -0.411 51.565 52.037 -0.102 0.000 0.751 32 A CB 0.725 19.608 19.000 -0.196 0.000 1.275 32 A HN 0.513 nan 8.150 nan 0.000 0.403 33 E N 0.795 120.955 120.200 -0.067 0.000 2.390 33 E HA 0.700 5.050 4.350 -0.000 0.000 0.277 33 E C -1.782 174.776 176.600 -0.071 0.000 0.939 33 E CA -0.693 55.669 56.400 -0.063 0.000 0.769 33 E CB 2.452 32.128 29.700 -0.040 0.000 1.251 33 E HN 0.746 nan 8.360 nan 0.000 0.450 34 V N 2.291 122.154 119.914 -0.084 0.000 2.483 34 V HA 0.417 4.537 4.120 -0.000 0.000 0.297 34 V C -0.833 175.214 176.094 -0.079 0.000 1.027 34 V CA -0.815 61.422 62.300 -0.105 0.000 0.855 34 V CB 1.539 33.278 31.823 -0.140 0.000 0.995 34 V HN 0.681 nan 8.190 nan 0.000 0.424 35 E N 3.282 123.448 120.200 -0.057 0.000 2.149 35 E HA 0.631 4.981 4.350 -0.000 0.000 0.255 35 E C -0.829 175.763 176.600 -0.013 0.000 0.888 35 E CA -0.297 56.084 56.400 -0.031 0.000 0.742 35 E CB 1.651 31.347 29.700 -0.006 0.000 1.164 35 E HN 0.756 nan 8.360 nan 0.000 0.422 36 V N 2.021 121.914 119.914 -0.034 0.000 2.876 36 V HA 0.770 4.890 4.120 -0.000 0.000 0.312 36 V C -2.419 173.627 176.094 -0.080 0.000 1.085 36 V CA -2.309 59.975 62.300 -0.027 0.000 0.945 36 V CB 1.598 33.391 31.823 -0.050 0.000 1.017 36 V HN 0.534 nan 8.190 nan 0.000 0.428 37 P HA 0.037 nan 4.420 nan 0.000 0.266 37 P C 0.646 177.863 177.300 -0.137 0.000 1.195 37 P CA 0.148 63.174 63.100 -0.123 0.000 0.768 37 P CB 0.966 32.575 31.700 -0.153 0.000 0.838 38 Q N 1.939 121.686 119.800 -0.087 0.000 2.156 38 Q HA -0.162 4.178 4.340 -0.000 0.000 0.211 38 Q C 0.148 176.102 176.000 -0.075 0.000 0.995 38 Q CA 1.911 57.672 55.803 -0.071 0.000 0.877 38 Q CB -0.031 28.679 28.738 -0.046 0.000 0.920 38 Q HN 0.711 nan 8.270 nan 0.000 0.416 39 S N -1.433 114.217 115.700 -0.084 0.000 2.537 39 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 39 S C -0.659 173.883 174.600 -0.097 0.000 1.142 39 S CA -0.507 57.655 58.200 -0.064 0.000 0.870 39 S CB 2.035 65.231 63.200 -0.006 0.000 1.112 39 S HN 0.262 nan 8.310 nan 0.000 0.466 40 V N -0.195 119.670 119.914 -0.081 0.000 2.876 40 V HA 0.696 4.816 4.120 -0.000 0.000 0.312 40 V C -0.485 175.646 176.094 0.061 0.000 1.085 40 V CA -1.205 61.055 62.300 -0.065 0.000 0.945 40 V CB 1.299 32.986 31.823 -0.225 0.000 1.017 40 V HN 0.889 nan 8.190 nan 0.000 0.428 41 L N 3.381 124.652 121.223 0.081 0.000 2.472 41 L HA 0.456 4.796 4.340 -0.000 0.000 0.260 41 L C -1.919 175.024 176.870 0.122 0.000 1.209 41 L CA -1.337 53.571 54.840 0.113 0.000 0.817 41 L CB -0.019 42.095 42.059 0.091 0.000 1.106 41 L HN 0.580 nan 8.230 nan 0.000 0.479 42 P HA 0.017 nan 4.420 nan 0.000 0.275 42 P C -0.290 177.022 177.300 0.020 0.000 1.228 42 P CA -0.075 63.052 63.100 0.045 0.000 0.786 42 P CB 0.506 32.237 31.700 0.051 0.000 0.927 43 D N -0.266 120.109 120.400 -0.041 0.000 2.705 43 D HA -0.123 4.517 4.640 -0.000 0.000 0.240 43 D C -1.093 175.223 176.300 0.025 0.000 1.137 43 D CA 1.156 55.138 54.000 -0.030 0.000 0.677 43 D CB -1.474 39.310 40.800 -0.025 0.000 1.049 43 D HN 0.292 nan 8.370 nan 0.000 0.427 44 T N -0.002 114.599 114.554 0.079 0.000 2.861 44 T HA 0.543 4.893 4.350 -0.000 0.000 0.287 44 T C -0.146 174.654 174.700 0.168 0.000 1.003 44 T CA -0.632 61.550 62.100 0.137 0.000 0.977 44 T CB 2.051 71.032 68.868 0.188 0.000 0.996 44 T HN -0.019 nan 8.240 nan 0.000 0.448 45 V N 5.357 125.325 119.914 0.090 0.000 2.461 45 V HA 0.642 4.762 4.120 -0.000 0.000 0.275 45 V C -0.416 175.727 176.094 0.082 0.000 1.047 45 V CA -0.154 62.140 62.300 -0.011 0.000 0.955 45 V CB -0.179 31.634 31.823 -0.017 0.000 0.988 45 V HN 0.805 nan 8.190 nan 0.000 0.471 46 F N 2.759 122.754 119.950 0.075 0.000 2.726 46 F HA 0.727 5.254 4.527 -0.000 0.000 0.324 46 F C -0.537 175.312 175.800 0.082 0.000 1.140 46 F CA -1.690 56.354 58.000 0.074 0.000 0.964 46 F CB 1.591 40.639 39.000 0.079 0.000 1.399 46 F HN 0.314 nan 8.300 nan 0.000 0.491 47 K N 0.783 121.405 120.400 0.369 0.000 2.087 47 K HA 0.814 5.134 4.320 -0.000 0.000 0.255 47 K C -1.366 175.427 176.600 0.321 0.000 0.988 47 K CA -0.670 55.762 56.287 0.243 0.000 0.915 47 K CB 1.381 33.986 32.500 0.177 0.000 1.043 47 K HN 1.048 nan 8.250 nan 0.000 0.457 48 A N 3.107 126.039 122.820 0.186 0.000 2.684 48 A HA 0.305 4.625 4.320 -0.000 0.000 0.289 48 A C -1.429 176.191 177.584 0.060 0.000 1.139 48 A CA -0.716 51.377 52.037 0.094 0.000 0.793 48 A CB 0.775 19.769 19.000 -0.009 0.000 1.334 48 A HN 0.377 nan 8.150 nan 0.000 0.408 49 V N 2.425 122.374 119.914 0.058 0.000 2.385 49 V HA 0.251 4.371 4.120 -0.000 0.000 0.269 49 V C 0.186 176.294 176.094 0.023 0.000 1.043 49 V CA -0.360 61.991 62.300 0.084 0.000 0.906 49 V CB 1.401 33.269 31.823 0.074 0.000 0.995 49 V HN 0.545 nan 8.190 nan 0.000 0.467 50 V N 6.243 126.201 119.914 0.072 0.000 2.270 50 V HA 0.263 4.383 4.120 -0.000 0.000 0.263 50 V C 0.292 176.437 176.094 0.085 0.000 1.066 50 V CA -0.785 61.532 62.300 0.029 0.000 0.857 50 V CB 0.709 32.555 31.823 0.038 0.000 1.099 50 V HN 0.803 nan 8.190 nan 0.000 0.476 51 K N 4.941 125.366 120.400 0.041 0.000 2.339 51 K HA 0.495 4.815 4.320 -0.000 0.000 0.286 51 K C -0.316 176.309 176.600 0.042 0.000 1.050 51 K CA 0.331 56.647 56.287 0.049 0.000 0.956 51 K CB 0.665 33.180 32.500 0.026 0.000 0.990 51 K HN 0.541 nan 8.250 nan 0.000 0.475 52 I N 5.637 126.249 120.570 0.070 0.000 2.782 52 I HA 0.197 4.367 4.170 -0.000 0.000 0.279 52 I C -2.184 173.988 176.117 0.093 0.000 1.247 52 I CA -2.012 59.327 61.300 0.065 0.000 1.062 52 I CB 1.155 39.203 38.000 0.081 0.000 1.421 52 I HN 0.432 nan 8.210 nan 0.000 0.558 53 P HA 0.172 nan 4.420 nan 0.000 0.274 53 P C -1.166 176.257 177.300 0.205 0.000 1.237 53 P CA -0.027 63.137 63.100 0.106 0.000 0.793 53 P CB 1.489 33.226 31.700 0.062 0.000 0.977 54 Y N 0.329 120.640 120.300 0.017 0.000 2.098 54 Y HA 0.042 4.592 4.550 0.000 0.000 0.315 54 Y C -1.514 174.397 175.900 0.018 0.000 1.348 54 Y CA -1.072 57.038 58.100 0.016 0.000 1.554 54 Y CB -0.416 38.056 38.460 0.020 0.000 1.270 54 Y HN 0.472 nan 8.280 nan 0.000 0.394 55 D N 3.524 123.517 120.400 -0.678 0.000 2.426 55 D HA 0.136 4.776 4.640 -0.000 0.000 0.261 55 D C 1.354 177.367 176.300 -0.480 0.000 1.245 55 D CA 0.807 54.522 54.000 -0.476 0.000 0.917 55 D CB 1.285 41.868 40.800 -0.361 0.000 1.123 55 D HN 0.714 nan 8.370 nan 0.000 0.508 56 T N 1.072 115.527 114.554 -0.165 0.000 2.777 56 T HA -0.434 3.916 4.350 -0.000 0.000 0.259 56 T C 0.926 175.622 174.700 -0.008 0.000 1.034 56 T CA 1.798 63.884 62.100 -0.023 0.000 1.161 56 T CB -0.956 67.912 68.868 -0.000 0.000 0.843 56 T HN 0.781 nan 8.240 nan 0.000 0.477 57 K N 2.134 122.489 120.400 -0.075 0.000 2.402 57 K HA 0.341 4.661 4.320 -0.000 0.000 0.265 57 K C -0.362 176.262 176.600 0.041 0.000 0.978 57 K CA -0.657 55.614 56.287 -0.027 0.000 0.913 57 K CB -0.030 32.437 32.500 -0.055 0.000 0.954 57 K HN 0.270 nan 8.250 nan 0.000 0.511 58 L N -0.867 120.404 121.223 0.080 0.000 0.604 58 L HA -0.173 4.167 4.340 -0.000 0.000 0.358 58 L C -0.960 175.995 176.870 0.142 0.000 1.004 58 L CA 0.900 55.821 54.840 0.134 0.000 1.222 58 L CB -0.733 41.469 42.059 0.237 0.000 0.183 58 L HN 0.842 nan 8.230 nan 0.000 0.139 59 Q N 1.860 121.714 119.800 0.091 0.000 2.348 59 Q HA 0.713 5.053 4.340 -0.000 0.000 0.271 59 Q C -0.784 175.240 176.000 0.041 0.000 1.067 59 Q CA -1.025 54.816 55.803 0.064 0.000 0.839 59 Q CB 2.553 31.319 28.738 0.047 0.000 1.354 59 Q HN 0.609 nan 8.270 nan 0.000 0.447 60 Q N -0.724 119.089 119.800 0.022 0.000 2.257 60 Q HA 0.589 4.929 4.340 -0.000 0.000 0.262 60 Q C -0.364 175.641 176.000 0.007 0.000 0.997 60 Q CA -1.047 54.756 55.803 0.000 0.000 0.873 60 Q CB 1.355 30.077 28.738 -0.027 0.000 1.312 60 Q HN 0.444 nan 8.270 nan 0.000 0.450 61 V N -0.358 119.559 119.914 0.006 0.000 2.479 61 V HA 0.600 4.720 4.120 -0.000 0.000 0.281 61 V C 0.338 176.445 176.094 0.023 0.000 1.031 61 V CA -0.143 62.165 62.300 0.013 0.000 1.038 61 V CB -0.296 31.534 31.823 0.012 0.000 0.981 61 V HN 0.900 nan 8.190 nan 0.000 0.478 62 A N 4.673 127.511 122.820 0.031 0.000 2.250 62 A HA 0.803 5.123 4.320 -0.000 0.000 0.283 62 A C 1.816 179.440 177.584 0.067 0.000 1.206 62 A CA 0.075 52.140 52.037 0.047 0.000 0.840 62 A CB -0.037 18.992 19.000 0.049 0.000 1.220 62 A HN 1.738 nan 8.150 nan 0.000 0.505 63 A N -0.208 122.667 122.820 0.092 0.000 1.927 63 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 63 A C 1.439 179.072 177.584 0.082 0.000 1.185 63 A CA 2.603 54.708 52.037 0.113 0.000 0.639 63 A CB -1.237 17.841 19.000 0.130 0.000 0.820 63 A HN 0.946 nan 8.150 nan 0.000 0.451 64 D N -2.810 117.630 120.400 0.065 0.000 2.348 64 D HA 0.281 4.921 4.640 -0.000 0.000 0.216 64 D C 1.253 177.575 176.300 0.037 0.000 0.970 64 D CA 1.219 55.252 54.000 0.054 0.000 0.889 64 D CB -0.379 40.451 40.800 0.051 0.000 0.912 64 D HN 0.905 nan 8.370 nan 0.000 0.524 65 G N -0.762 108.054 108.800 0.027 0.000 2.175 65 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 65 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 65 G C 0.354 175.252 174.900 -0.003 0.000 0.982 65 G CA 0.201 45.299 45.100 -0.004 0.000 0.641 65 G HN 0.590 nan 8.290 nan 0.000 0.527 66 S N 0.530 116.239 115.700 0.015 0.000 2.562 66 S HA 0.536 5.006 4.470 -0.000 0.000 0.275 66 S C 0.691 175.303 174.600 0.019 0.000 1.281 66 S CA -0.455 57.755 58.200 0.016 0.000 1.045 66 S CB 0.554 63.769 63.200 0.025 0.000 0.962 66 S HN 0.307 nan 8.310 nan 0.000 0.503 67 K N 2.645 123.056 120.400 0.018 0.000 2.451 67 K HA 0.233 4.553 4.320 -0.000 0.000 0.280 67 K C 0.147 176.764 176.600 0.028 0.000 1.020 67 K CA -0.101 56.200 56.287 0.023 0.000 1.008 67 K CB 0.482 32.995 32.500 0.023 0.000 0.917 67 K HN 0.513 nan 8.250 nan 0.000 0.478 68 V N -0.655 119.278 119.914 0.031 0.000 3.105 68 V HA 0.741 4.861 4.120 -0.000 0.000 0.311 68 V C 0.219 176.338 176.094 0.042 0.000 1.287 68 V CA -0.931 61.390 62.300 0.035 0.000 1.066 68 V CB 1.291 33.135 31.823 0.034 0.000 1.105 68 V HN 0.753 nan 8.190 nan 0.000 0.462 69 G N -0.096 108.731 108.800 0.045 0.000 2.588 69 G HA2 0.586 4.546 3.960 -0.000 0.000 0.281 69 G HA3 0.586 4.546 3.960 -0.000 0.000 0.281 69 G C -0.391 174.538 174.900 0.049 0.000 1.236 69 G CA -0.476 44.658 45.100 0.057 0.000 0.969 69 G HN 1.520 nan 8.290 nan 0.000 0.504 70 L N -1.386 119.878 121.223 0.068 0.000 2.309 70 L HA 0.656 4.996 4.340 -0.000 0.000 0.282 70 L C -0.560 176.339 176.870 0.049 0.000 1.036 70 L CA -1.090 53.780 54.840 0.050 0.000 0.806 70 L CB 1.514 43.630 42.059 0.093 0.000 1.220 70 L HN 0.209 nan 8.230 nan 0.000 0.429 71 N N 2.121 120.832 118.700 0.018 0.000 2.258 71 N HA 0.541 5.281 4.740 -0.000 0.000 0.299 71 N C -0.859 174.654 175.510 0.005 0.000 1.047 71 N CA -0.353 52.707 53.050 0.017 0.000 0.814 71 N CB 3.017 41.503 38.487 -0.001 0.000 1.413 71 N HN 0.685 nan 8.380 nan 0.000 0.478 72 V N -0.979 118.951 119.914 0.027 0.000 2.834 72 V HA 1.047 5.167 4.120 -0.000 0.000 0.313 72 V C 0.489 176.590 176.094 0.012 0.000 1.060 72 V CA -0.401 61.920 62.300 0.034 0.000 0.989 72 V CB 1.329 33.208 31.823 0.093 0.000 1.041 72 V HN 0.669 nan 8.190 nan 0.000 0.459 73 G N 0.416 109.226 108.800 0.016 0.000 2.687 73 G HA2 1.018 4.978 3.960 -0.000 0.000 0.291 73 G HA3 1.018 4.978 3.960 -0.000 0.000 0.291 73 G C -0.895 174.048 174.900 0.072 0.000 1.420 73 G CA -0.250 44.859 45.100 0.014 0.000 0.796 73 G HN 1.910 nan 8.290 nan 0.000 0.485 74 A N -1.922 120.963 122.820 0.108 0.000 2.483 74 A HA 0.872 5.192 4.320 -0.000 0.000 0.294 74 A C -1.897 175.794 177.584 0.177 0.000 1.077 74 A CA 0.051 52.179 52.037 0.152 0.000 0.633 74 A CB 1.248 20.361 19.000 0.189 0.000 1.318 74 A HN 2.188 nan 8.150 nan 0.000 0.455 75 V N 0.254 120.266 119.914 0.164 0.000 2.711 75 V HA 0.699 4.819 4.120 -0.000 0.000 0.304 75 V C -2.156 173.984 176.094 0.077 0.000 1.097 75 V CA -0.484 61.907 62.300 0.152 0.000 0.906 75 V CB 1.470 33.373 31.823 0.134 0.000 1.015 75 V HN 1.470 nan 8.190 nan 0.000 0.427 76 L N 7.373 128.630 121.223 0.056 0.000 2.362 76 L HA 0.744 5.084 4.340 -0.000 0.000 0.275 76 L C -0.606 176.242 176.870 -0.036 0.000 0.998 76 L CA -0.438 54.358 54.840 -0.074 0.000 0.820 76 L CB 1.945 43.821 42.059 -0.305 0.000 1.270 76 L HN 0.769 nan 8.230 nan 0.000 0.415 77 M N 6.681 126.260 119.600 -0.035 0.000 2.027 77 M HA 0.432 4.912 4.480 -0.000 0.000 0.329 77 M C -0.901 175.382 176.300 -0.028 0.000 0.971 77 M CA -0.294 55.007 55.300 0.002 0.000 0.933 77 M CB 1.017 33.648 32.600 0.053 0.000 1.392 77 M HN 0.390 nan 8.290 nan 0.000 0.394 78 L N 4.305 125.490 121.223 -0.063 0.000 2.421 78 L HA 0.586 4.926 4.340 -0.000 0.000 0.263 78 L C -1.946 174.839 176.870 -0.140 0.000 1.122 78 L CA -2.031 52.715 54.840 -0.156 0.000 0.804 78 L CB 0.305 42.307 42.059 -0.096 0.000 1.150 78 L HN 0.316 nan 8.230 nan 0.000 0.457 79 P HA 0.059 nan 4.420 nan 0.000 0.274 79 P C -0.637 176.696 177.300 0.056 0.000 1.237 79 P CA -0.500 62.499 63.100 -0.167 0.000 0.793 79 P CB 0.595 32.117 31.700 -0.297 0.000 0.977 80 E N 0.473 120.689 120.200 0.026 0.000 2.892 80 E HA 0.077 4.427 4.350 -0.000 0.000 0.273 80 E C 1.549 178.216 176.600 0.111 0.000 0.921 80 E CA 2.452 58.880 56.400 0.048 0.000 0.968 80 E CB -0.765 28.930 29.700 -0.009 0.000 0.941 80 E HN 0.777 nan 8.360 nan 0.000 0.492 81 G N 2.905 111.747 108.800 0.070 0.000 2.363 81 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.238 81 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.238 81 G C 0.157 175.053 174.900 -0.006 0.000 1.062 81 G CA 0.090 45.182 45.100 -0.012 0.000 0.629 81 G HN 0.421 nan 8.290 nan 0.000 0.514 82 F N 2.563 122.484 119.950 -0.048 0.000 2.450 82 F HA 0.615 5.142 4.527 -0.000 0.000 0.339 82 F C 0.958 176.747 175.800 -0.019 0.000 1.146 82 F CA 0.546 58.535 58.000 -0.018 0.000 1.267 82 F CB 1.076 40.087 39.000 0.018 0.000 1.178 82 F HN 0.436 nan 8.300 nan 0.000 0.585 83 K N 2.059 122.537 120.400 0.129 0.000 2.642 83 K HA 0.294 4.614 4.320 -0.000 0.000 0.290 83 K C -1.501 175.121 176.600 0.036 0.000 1.006 83 K CA -0.670 55.664 56.287 0.077 0.000 0.869 83 K CB 1.143 33.671 32.500 0.047 0.000 1.499 83 K HN 0.375 nan 8.250 nan 0.000 0.403 84 I N 1.891 122.490 120.570 0.048 0.000 2.752 84 I HA 0.029 4.199 4.170 -0.000 0.000 0.287 84 I C 1.146 177.267 176.117 0.006 0.000 1.188 84 I CA 0.230 61.554 61.300 0.040 0.000 1.427 84 I CB 0.298 38.379 38.000 0.135 0.000 1.365 84 I HN 0.777 nan 8.210 nan 0.000 0.585 85 A N 9.292 132.100 122.820 -0.021 0.000 2.483 85 A HA 0.329 4.649 4.320 -0.000 0.000 0.238 85 A C -1.969 175.606 177.584 -0.014 0.000 1.070 85 A CA -0.878 51.141 52.037 -0.031 0.000 0.770 85 A CB -0.667 18.307 19.000 -0.043 0.000 1.008 85 A HN 0.577 nan 8.150 nan 0.000 0.497 86 P HA 0.041 nan 4.420 nan 0.000 0.268 86 P C 0.345 177.635 177.300 -0.017 0.000 1.204 86 P CA 0.069 63.159 63.100 -0.016 0.000 0.768 86 P CB 0.885 32.576 31.700 -0.015 0.000 0.842 87 E N 2.976 123.162 120.200 -0.023 0.000 2.233 87 E HA -0.269 4.081 4.350 -0.000 0.000 0.210 87 E C 1.518 178.109 176.600 -0.014 0.000 1.046 87 E CA 2.104 58.489 56.400 -0.025 0.000 0.844 87 E CB -0.203 29.480 29.700 -0.028 0.000 0.741 87 E HN 0.528 nan 8.360 nan 0.000 0.465 88 E N -0.457 119.737 120.200 -0.010 0.000 2.435 88 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 88 E C 1.515 178.113 176.600 -0.004 0.000 1.029 88 E CA 0.424 56.820 56.400 -0.006 0.000 0.865 88 E CB -0.051 29.646 29.700 -0.005 0.000 0.833 88 E HN 0.280 nan 8.360 nan 0.000 0.510 89 R N 0.634 121.130 120.500 -0.006 0.000 2.312 89 R HA 0.315 4.655 4.340 -0.000 0.000 0.205 89 R C 0.543 176.843 176.300 -0.001 0.000 0.904 89 R CA -0.071 56.027 56.100 -0.004 0.000 1.052 89 R CB 0.297 30.591 30.300 -0.009 0.000 1.014 89 R HN 0.150 nan 8.270 nan 0.000 0.503 90 I N 3.341 123.910 120.570 -0.001 0.000 2.329 90 I HA 0.135 4.305 4.170 -0.000 0.000 0.295 90 I C -2.066 174.057 176.117 0.010 0.000 1.109 90 I CA -1.942 59.360 61.300 0.005 0.000 1.297 90 I CB 0.490 38.492 38.000 0.004 0.000 1.433 90 I HN -0.289 nan 8.210 nan 0.000 0.509 91 P HA -0.070 nan 4.420 nan 0.000 0.271 91 P C 0.847 178.157 177.300 0.016 0.000 1.228 91 P CA -0.005 63.106 63.100 0.017 0.000 0.797 91 P CB 0.674 32.388 31.700 0.024 0.000 0.914 92 E N 1.246 121.454 120.200 0.014 0.000 1.928 92 E HA -0.233 4.117 4.350 -0.000 0.000 0.215 92 E C 1.705 178.313 176.600 0.014 0.000 0.926 92 E CA 1.919 58.327 56.400 0.012 0.000 0.951 92 E CB -0.766 28.941 29.700 0.011 0.000 0.826 92 E HN 0.620 nan 8.360 nan 0.000 0.587 93 E N 1.032 121.240 120.200 0.014 0.000 2.107 93 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 93 E C 2.212 178.824 176.600 0.019 0.000 0.982 93 E CA 0.602 57.010 56.400 0.014 0.000 0.809 93 E CB -0.512 29.195 29.700 0.011 0.000 0.756 93 E HN 0.080 nan 8.360 nan 0.000 0.459 94 L N 1.090 122.327 121.223 0.023 0.000 2.013 94 L HA -0.282 4.058 4.340 -0.000 0.000 0.239 94 L C 2.160 179.052 176.870 0.037 0.000 1.100 94 L CA 2.423 57.281 54.840 0.031 0.000 0.826 94 L CB -1.631 40.447 42.059 0.032 0.000 0.921 94 L HN 0.315 nan 8.230 nan 0.000 0.445 95 K N -0.542 119.881 120.400 0.037 0.000 2.244 95 K HA 0.008 4.328 4.320 -0.000 0.000 0.200 95 K C 1.961 178.584 176.600 0.040 0.000 1.052 95 K CA 0.441 56.755 56.287 0.044 0.000 0.980 95 K CB -0.016 32.508 32.500 0.040 0.000 0.838 95 K HN 0.288 nan 8.250 nan 0.000 0.481 96 K N 1.906 122.322 120.400 0.026 0.000 2.155 96 K HA -0.095 4.225 4.320 -0.000 0.000 0.203 96 K C 2.027 178.637 176.600 0.017 0.000 1.052 96 K CA 1.014 57.312 56.287 0.019 0.000 0.948 96 K CB 0.254 32.760 32.500 0.010 0.000 0.728 96 K HN 0.158 nan 8.250 nan 0.000 0.448 97 E N 0.483 120.692 120.200 0.016 0.000 2.072 97 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 97 E C -0.139 176.463 176.600 0.003 0.000 0.985 97 E CA 0.644 57.049 56.400 0.009 0.000 0.801 97 E CB 0.246 29.950 29.700 0.006 0.000 0.750 97 E HN 0.057 nan 8.360 nan 0.000 0.452 98 V N 1.355 121.275 119.914 0.010 0.000 2.811 98 V HA 0.279 4.399 4.120 -0.000 0.000 0.302 98 V C 0.830 176.934 176.094 0.017 0.000 1.063 98 V CA -0.139 62.161 62.300 -0.000 0.000 1.088 98 V CB 0.566 32.402 31.823 0.021 0.000 0.982 98 V HN 0.449 nan 8.190 nan 0.000 0.485 99 G N 3.054 111.839 108.800 -0.025 0.000 2.838 99 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.339 99 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.339 99 G C -0.435 174.543 174.900 0.130 0.000 0.122 99 G CA 0.241 45.378 45.100 0.062 0.000 1.244 99 G HN 1.003 nan 8.290 nan 0.000 0.533 100 D N 0.939 121.459 120.400 0.200 0.000 2.621 100 D HA 0.408 5.048 4.640 -0.000 0.000 0.274 100 D C 0.627 176.918 176.300 -0.015 0.000 1.215 100 D CA 0.201 54.229 54.000 0.047 0.000 0.810 100 D CB 1.023 41.851 40.800 0.047 0.000 1.248 100 D HN 0.658 nan 8.370 nan 0.000 0.517 101 V N -2.109 117.677 119.914 -0.214 0.000 3.417 101 V HA 0.654 4.774 4.120 -0.000 0.000 0.297 101 V C -0.951 174.860 176.094 -0.472 0.000 1.271 101 V CA -0.610 61.541 62.300 -0.248 0.000 1.012 101 V CB 1.036 32.699 31.823 -0.265 0.000 1.241 101 V HN 0.026 nan 8.190 nan 0.000 0.477 102 Y N 0.331 120.343 120.300 -0.480 0.000 2.328 102 Y HA 0.645 5.195 4.550 -0.000 0.000 0.337 102 Y C -0.415 175.332 175.900 -0.255 0.000 0.966 102 Y CA -1.335 56.507 58.100 -0.430 0.000 1.136 102 Y CB 1.533 39.864 38.460 -0.215 0.000 1.170 102 Y HN 0.469 nan 8.280 nan 0.000 0.470 103 F N 4.621 124.495 119.950 -0.126 0.000 2.334 103 F HA 0.249 4.776 4.527 -0.000 0.000 0.365 103 F C 0.352 176.170 175.800 0.030 0.000 1.124 103 F CA -0.966 57.003 58.000 -0.052 0.000 1.166 103 F CB 0.500 39.435 39.000 -0.108 0.000 1.355 103 F HN 0.382 nan 8.300 nan 0.000 0.532 104 Q N 3.665 123.619 119.800 0.257 0.000 2.296 104 Q HA 0.394 4.734 4.340 -0.000 0.000 0.257 104 Q C -2.980 173.137 176.000 0.196 0.000 0.942 104 Q CA -2.288 53.631 55.803 0.192 0.000 0.939 104 Q CB 1.300 30.131 28.738 0.155 0.000 1.198 104 Q HN 0.278 nan 8.270 nan 0.000 0.429 105 P HA -0.086 nan 4.420 nan 0.000 0.264 105 P C -0.134 177.277 177.300 0.185 0.000 1.193 105 P CA 0.096 63.299 63.100 0.172 0.000 0.763 105 P CB 0.131 31.908 31.700 0.130 0.000 0.810 106 Y N 5.148 125.515 120.300 0.111 0.000 2.181 106 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 106 Y C 0.960 176.921 175.900 0.101 0.000 1.179 106 Y CA 1.742 59.909 58.100 0.112 0.000 1.179 106 Y CB 0.139 38.657 38.460 0.097 0.000 0.973 106 Y HN 0.297 nan 8.280 nan 0.000 0.519 107 K N -1.019 119.479 120.400 0.164 0.000 2.568 107 K HA 0.237 4.557 4.320 -0.000 0.000 0.273 107 K C -1.075 175.580 176.600 0.091 0.000 0.951 107 K CA -0.851 55.491 56.287 0.092 0.000 0.854 107 K CB 0.985 33.562 32.500 0.128 0.000 1.424 107 K HN -0.058 nan 8.250 nan 0.000 0.427 108 E N 0.821 121.058 120.200 0.061 0.000 3.072 108 E HA 0.006 4.356 4.350 -0.000 0.000 0.241 108 E C 0.807 177.442 176.600 0.059 0.000 0.962 108 E CA 1.837 58.270 56.400 0.054 0.000 0.955 108 E CB -0.182 29.542 29.700 0.039 0.000 0.899 108 E HN 0.898 nan 8.360 nan 0.000 0.547 109 G N 3.277 112.113 108.800 0.059 0.000 3.047 109 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.203 109 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.203 109 G C 0.136 175.076 174.900 0.067 0.000 1.444 109 G CA -0.407 44.726 45.100 0.055 0.000 1.020 109 G HN 0.530 nan 8.290 nan 0.000 0.563 110 Q N 1.983 121.834 119.800 0.086 0.000 2.430 110 Q HA 0.139 4.479 4.340 -0.000 0.000 0.263 110 Q C 0.198 176.260 176.000 0.103 0.000 1.319 110 Q CA 0.280 56.142 55.803 0.098 0.000 0.926 110 Q CB 0.107 28.924 28.738 0.131 0.000 1.522 110 Q HN 0.479 nan 8.270 nan 0.000 0.506 111 D N 0.650 121.101 120.400 0.085 0.000 2.339 111 D HA -0.067 4.573 4.640 -0.000 0.000 0.217 111 D C 0.961 177.319 176.300 0.097 0.000 1.050 111 D CA 0.374 54.426 54.000 0.088 0.000 0.856 111 D CB 0.278 41.117 40.800 0.065 0.000 0.922 111 D HN 0.589 nan 8.370 nan 0.000 0.518 112 N N 0.298 119.056 118.700 0.096 0.000 2.280 112 N HA -0.026 4.714 4.740 -0.000 0.000 0.192 112 N C -0.061 175.493 175.510 0.073 0.000 1.109 112 N CA 0.085 53.194 53.050 0.098 0.000 0.855 112 N CB 1.171 39.722 38.487 0.108 0.000 0.974 112 N HN -0.134 nan 8.380 nan 0.000 0.482 113 V N 2.236 122.206 119.914 0.094 0.000 2.385 113 V HA 0.401 4.521 4.120 -0.000 0.000 0.277 113 V C -0.493 175.701 176.094 0.166 0.000 1.012 113 V CA -0.700 61.659 62.300 0.097 0.000 0.832 113 V CB 1.214 33.087 31.823 0.083 0.000 1.028 113 V HN 0.072 nan 8.190 nan 0.000 0.436 114 L N 4.815 126.139 121.223 0.168 0.000 2.329 114 L HA 0.677 5.017 4.340 -0.000 0.000 0.279 114 L C -0.492 176.546 176.870 0.279 0.000 1.014 114 L CA -0.622 54.357 54.840 0.232 0.000 0.814 114 L CB 1.900 44.089 42.059 0.217 0.000 1.257 114 L HN 0.346 nan 8.230 nan 0.000 0.424 115 L N 2.889 124.295 121.223 0.305 0.000 2.307 115 L HA 0.387 4.727 4.340 -0.000 0.000 0.282 115 L C -0.041 177.018 176.870 0.315 0.000 1.051 115 L CA -0.673 54.350 54.840 0.306 0.000 0.804 115 L CB 2.193 44.437 42.059 0.308 0.000 1.197 115 L HN 0.349 nan 8.230 nan 0.000 0.431 116 V N 3.962 124.053 119.914 0.295 0.000 2.169 116 V HA 0.102 4.222 4.120 -0.000 0.000 0.271 116 V C 1.355 177.587 176.094 0.230 0.000 1.372 116 V CA 0.345 62.816 62.300 0.286 0.000 1.348 116 V CB 0.062 32.054 31.823 0.281 0.000 1.379 116 V HN 1.090 nan 8.190 nan 0.000 0.491 117 G N 4.795 113.778 108.800 0.306 0.000 2.802 117 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.222 117 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.222 117 G C -1.125 174.016 174.900 0.402 0.000 1.248 117 G CA 0.475 45.893 45.100 0.530 0.000 0.787 117 G HN 0.578 nan 8.290 nan 0.000 0.643 118 P HA -0.004 nan 4.420 nan 0.000 0.260 118 P C -0.765 176.563 177.300 0.046 0.000 1.147 118 P CA 0.809 63.956 63.100 0.080 0.000 0.758 118 P CB 0.314 31.999 31.700 -0.025 0.000 0.744 119 L N 5.749 126.994 121.223 0.037 0.000 2.506 119 L HA 0.421 4.761 4.340 -0.000 0.000 0.247 119 L C -2.136 174.708 176.870 -0.043 0.000 1.141 119 L CA -1.750 53.091 54.840 0.002 0.000 0.973 119 L CB 0.447 42.529 42.059 0.039 0.000 1.319 119 L HN 0.157 nan 8.230 nan 0.000 0.455 120 P HA 0.121 nan 4.420 nan 0.000 0.269 120 P C 0.744 178.056 177.300 0.021 0.000 1.217 120 P CA 0.124 63.124 63.100 -0.166 0.000 0.783 120 P CB 0.881 32.222 31.700 -0.599 0.000 0.898 121 G N 0.938 109.791 108.800 0.088 0.000 3.197 121 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.167 121 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.167 121 G C 0.342 175.329 174.900 0.145 0.000 1.914 121 G CA -0.131 45.033 45.100 0.107 0.000 0.956 121 G HN 0.582 nan 8.290 nan 0.000 0.480 122 E N 0.143 120.423 120.200 0.134 0.000 2.479 122 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 122 E C 1.941 178.616 176.600 0.125 0.000 1.049 122 E CA -0.184 56.291 56.400 0.125 0.000 0.870 122 E CB 0.459 30.215 29.700 0.094 0.000 0.944 122 E HN 0.255 nan 8.360 nan 0.000 0.492 123 Q N 0.027 119.935 119.800 0.180 0.000 2.212 123 Q HA -0.037 4.303 4.340 -0.000 0.000 0.199 123 Q C 0.065 176.124 176.000 0.099 0.000 0.950 123 Q CA 0.987 56.882 55.803 0.153 0.000 0.863 123 Q CB 0.292 29.183 28.738 0.254 0.000 0.944 123 Q HN 0.355 nan 8.270 nan 0.000 0.465 124 Y N 1.009 121.345 120.300 0.058 0.000 2.813 124 Y HA 0.238 4.788 4.550 0.000 0.000 0.378 124 Y C 0.931 176.878 175.900 0.078 0.000 1.023 124 Y CA -0.310 57.832 58.100 0.070 0.000 1.567 124 Y CB 0.554 39.060 38.460 0.076 0.000 1.492 124 Y HN 0.033 nan 8.280 nan 0.000 0.533 125 Q N -0.283 119.608 119.800 0.153 0.000 2.444 125 Q HA -0.082 4.258 4.340 -0.000 0.000 0.206 125 Q C 1.134 177.197 176.000 0.106 0.000 0.948 125 Q CA 0.588 56.467 55.803 0.127 0.000 0.946 125 Q CB 0.611 29.404 28.738 0.091 0.000 1.027 125 Q HN 0.563 nan 8.270 nan 0.000 0.513 126 E N 0.488 120.744 120.200 0.094 0.000 2.110 126 E HA 0.154 4.504 4.350 -0.000 0.000 0.194 126 E C -0.117 176.578 176.600 0.158 0.000 0.944 126 E CA 0.017 56.464 56.400 0.078 0.000 0.899 126 E CB 0.452 30.153 29.700 0.001 0.000 0.907 126 E HN 0.172 nan 8.360 nan 0.000 0.473 127 I N 1.062 121.751 120.570 0.198 0.000 8.240 127 I HA -0.214 3.956 4.170 -0.000 0.000 0.126 127 I C -1.063 175.271 176.117 0.362 0.000 1.791 127 I CA -0.218 61.300 61.300 0.363 0.000 2.143 127 I CB -0.930 37.340 38.000 0.448 0.000 3.682 127 I HN -0.099 nan 8.210 nan 0.000 0.201 128 V N 7.729 127.821 119.914 0.296 0.000 2.483 128 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 128 V C -0.011 176.304 176.094 0.368 0.000 1.035 128 V CA -0.328 62.166 62.300 0.323 0.000 0.896 128 V CB 1.759 33.690 31.823 0.179 0.000 0.986 128 V HN 0.331 nan 8.190 nan 0.000 0.447 129 F N 5.619 125.583 119.950 0.022 0.000 2.458 129 F HA 0.560 5.087 4.527 -0.000 0.000 0.336 129 F C -2.173 173.584 175.800 -0.072 0.000 1.114 129 F CA -2.832 55.101 58.000 -0.112 0.000 0.987 129 F CB 2.126 40.924 39.000 -0.337 0.000 1.130 129 F HN 0.272 nan 8.300 nan 0.000 0.458 130 P HA 0.196 nan 4.420 nan 0.000 0.231 130 P C -0.711 176.519 177.300 -0.117 0.000 1.772 130 P CA -0.152 62.947 63.100 -0.001 0.000 1.167 130 P CB 1.508 33.237 31.700 0.048 0.000 1.691 131 V N 5.143 124.856 119.914 -0.335 0.000 2.743 131 V HA 0.460 4.580 4.120 -0.000 0.000 0.301 131 V C -0.693 175.078 176.094 -0.539 0.000 1.057 131 V CA -0.866 61.206 62.300 -0.381 0.000 1.006 131 V CB 1.550 33.196 31.823 -0.294 0.000 1.024 131 V HN 0.255 nan 8.190 nan 0.000 0.473 132 L N 5.983 127.064 121.223 -0.236 0.000 2.305 132 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 132 L C 0.323 177.104 176.870 -0.148 0.000 1.013 132 L CA 0.209 54.954 54.840 -0.159 0.000 0.819 132 L CB 1.500 43.499 42.059 -0.100 0.000 1.227 132 L HN 0.968 nan 8.230 nan 0.000 0.417 133 S N 5.159 120.807 115.700 -0.085 0.000 2.580 133 S HA 0.605 5.075 4.470 -0.000 0.000 0.274 133 S C -2.419 171.871 174.600 -0.516 0.000 1.329 133 S CA -0.955 56.955 58.200 -0.484 0.000 1.036 133 S CB 0.480 63.644 63.200 -0.059 0.000 0.919 133 S HN 0.551 nan 8.310 nan 0.000 0.515 134 P HA 0.272 nan 4.420 nan 0.000 0.282 134 P C -0.610 176.495 177.300 -0.324 0.000 1.286 134 P CA -0.447 62.375 63.100 -0.464 0.000 0.777 134 P CB 0.352 31.753 31.700 -0.497 0.000 1.184 135 N N 0.017 118.557 118.700 -0.265 0.000 2.558 135 N HA 0.190 4.930 4.740 -0.000 0.000 0.285 135 N C -2.280 173.067 175.510 -0.271 0.000 1.112 135 N CA -2.189 50.726 53.050 -0.225 0.000 0.857 135 N CB 1.211 39.618 38.487 -0.134 0.000 1.376 135 N HN 0.118 nan 8.380 nan 0.000 0.526 136 P HA 0.003 nan 4.420 nan 0.000 0.234 136 P C 0.751 177.911 177.300 -0.233 0.000 1.167 136 P CA 0.745 63.593 63.100 -0.419 0.000 0.763 136 P CB 0.562 31.814 31.700 -0.747 0.000 0.835 137 T N -0.289 114.174 114.554 -0.151 0.000 2.894 137 T HA -0.052 4.298 4.350 -0.000 0.000 0.258 137 T C 1.837 176.507 174.700 -0.050 0.000 1.043 137 T CA 2.143 64.215 62.100 -0.045 0.000 1.141 137 T CB -0.694 68.179 68.868 0.007 0.000 0.873 137 T HN 0.309 nan 8.240 nan 0.000 0.449 138 T N -0.934 113.577 114.554 -0.071 0.000 3.081 138 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 138 T C 0.213 174.866 174.700 -0.078 0.000 1.100 138 T CA 0.086 62.150 62.100 -0.060 0.000 1.038 138 T CB 0.135 68.969 68.868 -0.056 0.000 0.962 138 T HN 0.078 nan 8.240 nan 0.000 0.516 139 D N 0.504 120.836 120.400 -0.114 0.000 2.473 139 D HA 0.354 4.994 4.640 -0.000 0.000 0.253 139 D C 0.272 176.474 176.300 -0.164 0.000 1.233 139 D CA -0.512 53.410 54.000 -0.129 0.000 0.908 139 D CB 1.814 42.522 40.800 -0.153 0.000 1.170 139 D HN -0.148 nan 8.370 nan 0.000 0.558 140 K N 2.053 122.383 120.400 -0.118 0.000 2.555 140 K HA 0.038 4.358 4.320 -0.000 0.000 0.193 140 K C 1.094 177.592 176.600 -0.171 0.000 1.032 140 K CA 0.333 56.552 56.287 -0.113 0.000 1.004 140 K CB -0.166 32.312 32.500 -0.038 0.000 0.804 140 K HN 0.267 nan 8.250 nan 0.000 0.496 141 N N -0.494 118.085 118.700 -0.201 0.000 2.280 141 N HA 0.164 4.904 4.740 -0.000 0.000 0.192 141 N C -0.625 174.647 175.510 -0.397 0.000 1.109 141 N CA 0.067 53.000 53.050 -0.195 0.000 0.855 141 N CB 0.408 38.844 38.487 -0.085 0.000 0.974 141 N HN 0.023 nan 8.380 nan 0.000 0.482 142 I N 1.062 121.308 120.570 -0.539 0.000 2.474 142 I HA 0.281 4.451 4.170 -0.000 0.000 0.294 142 I C -0.527 175.159 176.117 -0.718 0.000 1.005 142 I CA -0.830 60.148 61.300 -0.536 0.000 1.113 142 I CB 1.413 39.211 38.000 -0.338 0.000 1.289 142 I HN 0.166 nan 8.210 nan 0.000 0.436 143 H N 4.842 123.872 119.070 -0.067 0.000 2.834 143 H HA 0.463 5.019 4.556 -0.000 0.000 0.369 143 H C -0.942 174.411 175.328 0.042 0.000 1.174 143 H CA -0.651 55.386 56.048 -0.019 0.000 1.165 143 H CB 1.629 31.473 29.762 0.137 0.000 1.820 143 H HN 0.243 nan 8.280 nan 0.000 0.558 144 F N 0.051 120.182 119.950 0.302 0.000 2.390 144 F HA 0.474 5.001 4.527 -0.000 0.000 0.307 144 F C 1.397 177.392 175.800 0.324 0.000 1.227 144 F CA 1.039 59.207 58.000 0.279 0.000 1.179 144 F CB 0.663 39.760 39.000 0.163 0.000 1.280 144 F HN 0.845 nan 8.300 nan 0.000 0.548 145 G N 0.338 109.424 108.800 0.476 0.000 2.359 145 G HA2 0.078 4.038 3.960 -0.000 0.000 0.303 145 G HA3 0.078 4.038 3.960 -0.000 0.000 0.303 145 G C -1.873 173.044 174.900 0.029 0.000 1.293 145 G CA -1.198 43.975 45.100 0.122 0.000 0.964 145 G HN 0.659 nan 8.290 nan 0.000 0.531 146 K N -0.039 120.228 120.400 -0.222 0.000 2.183 146 K HA 0.702 5.022 4.320 -0.000 0.000 0.274 146 K C -1.156 175.216 176.600 -0.380 0.000 1.009 146 K CA -0.613 55.585 56.287 -0.147 0.000 0.888 146 K CB 0.758 33.191 32.500 -0.112 0.000 1.078 146 K HN 0.474 nan 8.250 nan 0.000 0.459 147 Y N 0.455 120.745 120.300 -0.017 0.000 2.634 147 Y HA 0.521 5.071 4.550 -0.000 0.000 0.340 147 Y C -0.100 175.734 175.900 -0.111 0.000 1.058 147 Y CA -1.056 57.019 58.100 -0.041 0.000 1.081 147 Y CB 1.936 40.384 38.460 -0.019 0.000 1.295 147 Y HN 0.623 nan 8.280 nan 0.000 0.487 148 A N 1.643 124.496 122.820 0.055 0.000 2.303 148 A HA 0.827 5.147 4.320 -0.000 0.000 0.317 148 A C -0.960 176.501 177.584 -0.206 0.000 1.149 148 A CA -0.502 51.458 52.037 -0.130 0.000 0.822 148 A CB 0.248 19.143 19.000 -0.174 0.000 1.131 148 A HN 0.652 nan 8.150 nan 0.000 0.493 149 I N 1.366 121.729 120.570 -0.346 0.000 2.498 149 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 149 I C -0.938 174.928 176.117 -0.418 0.000 1.032 149 I CA -0.494 60.630 61.300 -0.294 0.000 1.073 149 I CB 2.188 40.043 38.000 -0.241 0.000 1.251 149 I HN 0.794 nan 8.210 nan 0.000 0.426 150 H N 4.920 123.923 119.070 -0.112 0.000 2.679 150 H HA 0.769 5.325 4.556 -0.000 0.000 0.367 150 H C -1.197 174.062 175.328 -0.114 0.000 1.162 150 H CA -0.767 55.221 56.048 -0.099 0.000 1.181 150 H CB 2.324 32.041 29.762 -0.076 0.000 1.693 150 H HN 0.347 nan 8.280 nan 0.000 0.538 151 L N 0.524 121.754 121.223 0.013 0.000 2.409 151 L HA 0.772 5.112 4.340 -0.000 0.000 0.262 151 L C -0.547 176.283 176.870 -0.067 0.000 0.992 151 L CA -0.217 54.592 54.840 -0.052 0.000 0.817 151 L CB 2.183 44.174 42.059 -0.114 0.000 1.350 151 L HN 0.822 nan 8.230 nan 0.000 0.411 152 G N 3.249 112.032 108.800 -0.029 0.000 2.954 152 G HA2 0.700 4.660 3.960 -0.000 0.000 0.290 152 G HA3 0.700 4.660 3.960 -0.000 0.000 0.290 152 G C -1.214 173.703 174.900 0.028 0.000 1.574 152 G CA 0.102 45.182 45.100 -0.034 0.000 1.088 152 G HN 0.869 nan 8.290 nan 0.000 0.557 153 A N 2.668 125.331 122.820 -0.261 0.000 2.306 153 A HA 0.870 5.190 4.320 -0.000 0.000 0.330 153 A C -0.104 177.484 177.584 0.007 0.000 1.146 153 A CA -0.815 51.182 52.037 -0.067 0.000 0.827 153 A CB 1.513 20.465 19.000 -0.080 0.000 1.178 153 A HN 0.579 nan 8.150 nan 0.000 0.490 154 N N 0.073 118.819 118.700 0.077 0.000 2.831 154 N HA 0.633 5.373 4.740 -0.000 0.000 0.276 154 N C -1.425 174.103 175.510 0.031 0.000 1.416 154 N CA -0.432 52.666 53.050 0.081 0.000 0.799 154 N CB 2.054 40.511 38.487 -0.049 0.000 1.554 154 N HN 0.906 nan 8.380 nan 0.000 0.541 155 R N -0.238 120.284 120.500 0.036 0.000 3.112 155 R HA 0.417 4.757 4.340 -0.000 0.000 0.271 155 R C -0.714 175.578 176.300 -0.012 0.000 1.008 155 R CA 0.014 56.111 56.100 -0.005 0.000 0.903 155 R CB -0.435 29.848 30.300 -0.028 0.000 1.267 155 R HN 0.740 nan 8.270 nan 0.000 0.514 156 G N 2.179 110.942 108.800 -0.061 0.000 2.764 156 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.686 156 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.686 156 G C -0.722 174.112 174.900 -0.108 0.000 1.258 156 G CA -0.164 44.878 45.100 -0.098 0.000 0.846 156 G HN 0.808 nan 8.290 nan 0.000 0.596 157 R N 0.590 120.984 120.500 -0.176 0.000 2.756 157 R HA 0.405 4.745 4.340 -0.000 0.000 0.264 157 R C 1.430 177.404 176.300 -0.543 0.000 1.026 157 R CA 0.589 56.515 56.100 -0.290 0.000 1.121 157 R CB 0.303 30.484 30.300 -0.199 0.000 0.999 157 R HN 0.970 nan 8.270 nan 0.000 0.449 158 G N 0.608 108.946 108.800 -0.770 0.000 2.539 158 G HA2 0.060 4.020 3.960 -0.000 0.000 0.258 158 G HA3 0.060 4.020 3.960 -0.000 0.000 0.258 158 G C -0.045 174.552 174.900 -0.504 0.000 1.202 158 G CA -0.474 44.052 45.100 -0.957 0.000 0.851 158 G HN 0.523 nan 8.290 nan 0.000 0.556 159 Q N -0.584 118.990 119.800 -0.376 0.000 2.392 159 Q HA 0.318 4.658 4.340 -0.000 0.000 0.203 159 Q C 0.389 176.296 176.000 -0.156 0.000 0.917 159 Q CA 0.527 56.197 55.803 -0.222 0.000 0.939 159 Q CB 0.452 29.084 28.738 -0.176 0.000 1.063 159 Q HN 0.539 nan 8.270 nan 0.000 0.516 160 I N -0.226 120.237 120.570 -0.178 0.000 2.686 160 I HA 0.306 4.476 4.170 -0.000 0.000 0.295 160 I C -1.177 174.886 176.117 -0.089 0.000 1.114 160 I CA -1.287 59.981 61.300 -0.053 0.000 1.038 160 I CB 1.742 39.738 38.000 -0.007 0.000 1.238 160 I HN -0.128 nan 8.210 nan 0.000 0.420 161 Y N 5.263 125.592 120.300 0.049 0.000 2.352 161 Y HA 0.312 4.862 4.550 -0.000 0.000 0.326 161 Y C -1.438 174.468 175.900 0.010 0.000 1.166 161 Y CA -1.832 56.311 58.100 0.071 0.000 1.182 161 Y CB 0.733 39.232 38.460 0.065 0.000 1.216 161 Y HN 0.380 nan 8.280 nan 0.000 0.474 162 P HA -0.147 nan 4.420 nan 0.000 0.228 162 P C 1.036 178.300 177.300 -0.060 0.000 1.151 162 P CA 1.609 64.664 63.100 -0.075 0.000 0.770 162 P CB -0.122 31.370 31.700 -0.346 0.000 0.786 163 T N -5.040 109.526 114.554 0.020 0.000 3.085 163 T HA 0.229 4.579 4.350 -0.000 0.000 0.263 163 T C 1.689 176.398 174.700 0.014 0.000 1.127 163 T CA 1.039 63.137 62.100 -0.004 0.000 1.103 163 T CB -0.708 68.159 68.868 -0.002 0.000 0.921 163 T HN 0.250 nan 8.240 nan 0.000 0.510 164 G N 1.171 110.003 108.800 0.052 0.000 2.279 164 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.223 164 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.223 164 G C -0.065 174.880 174.900 0.075 0.000 1.015 164 G CA -0.041 45.085 45.100 0.045 0.000 0.621 164 G HN 0.655 nan 8.290 nan 0.000 0.506 165 E N 1.707 121.966 120.200 0.099 0.000 2.349 165 E HA 0.459 4.809 4.350 -0.000 0.000 0.262 165 E C 0.560 177.312 176.600 0.254 0.000 1.088 165 E CA -0.218 56.250 56.400 0.112 0.000 0.899 165 E CB 0.915 30.629 29.700 0.023 0.000 1.044 165 E HN 0.785 nan 8.360 nan 0.000 0.420 166 K N -0.630 119.897 120.400 0.213 0.000 2.098 166 K HA 0.409 4.729 4.320 -0.000 0.000 0.261 166 K C 0.247 177.102 176.600 0.425 0.000 0.987 166 K CA -0.712 55.711 56.287 0.227 0.000 0.916 166 K CB 1.018 33.497 32.500 -0.035 0.000 1.039 166 K HN 0.496 nan 8.250 nan 0.000 0.455 167 S N 0.380 116.328 115.700 0.413 0.000 2.640 167 S HA 0.009 4.479 4.470 -0.000 0.000 0.262 167 S C 0.811 175.673 174.600 0.437 0.000 1.232 167 S CA -0.392 58.144 58.200 0.560 0.000 0.988 167 S CB 0.386 63.702 63.200 0.194 0.000 1.034 167 S HN 0.890 nan 8.310 nan 0.000 0.569 168 N N -0.233 118.708 118.700 0.401 0.000 2.336 168 N HA -0.042 4.698 4.740 -0.000 0.000 0.189 168 N C 0.047 175.727 175.510 0.283 0.000 1.113 168 N CA 0.065 53.388 53.050 0.455 0.000 0.858 168 N CB -0.739 37.878 38.487 0.217 0.000 0.970 168 N HN 0.584 nan 8.380 nan 0.000 0.471 169 N N 2.044 120.830 118.700 0.144 0.000 3.091 169 N HA 0.025 4.765 4.740 -0.000 0.000 0.301 169 N C -0.920 174.578 175.510 -0.020 0.000 1.325 169 N CA -0.283 52.788 53.050 0.034 0.000 1.143 169 N CB -0.429 38.037 38.487 -0.036 0.000 1.450 169 N HN 0.379 nan 8.380 nan 0.000 0.542 170 N N -2.332 116.372 118.700 0.006 0.000 3.386 170 N HA 0.027 4.767 4.740 -0.000 0.000 0.305 170 N C -1.313 174.153 175.510 -0.072 0.000 1.380 170 N CA -0.603 52.399 53.050 -0.079 0.000 0.832 170 N CB 0.360 38.744 38.487 -0.173 0.000 1.714 170 N HN -0.147 nan 8.380 nan 0.000 0.419 171 V N -2.243 117.585 119.914 -0.144 0.000 2.567 171 V HA 0.726 4.846 4.120 -0.000 0.000 0.289 171 V C -0.758 175.189 176.094 -0.245 0.000 1.049 171 V CA -0.538 61.719 62.300 -0.072 0.000 0.969 171 V CB 0.220 32.023 31.823 -0.034 0.000 0.995 171 V HN 0.489 nan 8.190 nan 0.000 0.471 172 F N 3.476 123.433 119.950 0.011 0.000 2.366 172 F HA 0.437 4.964 4.527 -0.000 0.000 0.357 172 F C 1.245 177.054 175.800 0.015 0.000 1.107 172 F CA -0.320 57.689 58.000 0.016 0.000 1.208 172 F CB 0.818 39.830 39.000 0.021 0.000 1.464 172 F HN 0.891 nan 8.300 nan 0.000 0.501 173 T N -0.449 114.166 114.554 0.101 0.000 2.649 173 T HA 0.452 4.802 4.350 -0.000 0.000 0.337 173 T C 0.674 175.427 174.700 0.089 0.000 1.070 173 T CA -0.509 61.637 62.100 0.076 0.000 1.052 173 T CB 0.810 69.699 68.868 0.034 0.000 0.994 173 T HN 0.523 nan 8.240 nan 0.000 0.544 174 A N 0.578 123.435 122.820 0.063 0.000 2.272 174 A HA 0.560 4.880 4.320 -0.000 0.000 0.275 174 A C 1.504 179.115 177.584 0.046 0.000 1.096 174 A CA -0.351 51.719 52.037 0.055 0.000 0.822 174 A CB 0.390 19.416 19.000 0.042 0.000 1.088 174 A HN 0.863 nan 8.150 nan 0.000 0.495 175 S N -0.538 115.187 115.700 0.041 0.000 2.470 175 S HA 0.390 4.860 4.470 -0.000 0.000 0.222 175 S C 0.748 175.363 174.600 0.025 0.000 1.024 175 S CA 0.640 58.860 58.200 0.033 0.000 0.931 175 S CB 0.077 63.297 63.200 0.033 0.000 0.791 175 S HN 1.129 nan 8.310 nan 0.000 0.513 176 A N 1.088 123.922 122.820 0.023 0.000 2.374 176 A HA 0.633 4.953 4.320 -0.000 0.000 0.317 176 A C -0.344 177.250 177.584 0.017 0.000 1.094 176 A CA -0.544 51.504 52.037 0.019 0.000 0.765 176 A CB 0.802 19.812 19.000 0.016 0.000 1.268 176 A HN 0.067 nan 8.150 nan 0.000 0.438 177 T N 1.886 116.449 114.554 0.015 0.000 2.978 177 T HA 0.532 4.882 4.350 -0.000 0.000 0.278 177 T C 0.435 175.142 174.700 0.012 0.000 0.945 177 T CA 0.874 62.982 62.100 0.013 0.000 1.070 177 T CB -0.332 68.542 68.868 0.011 0.000 0.948 177 T HN 1.372 nan 8.240 nan 0.000 0.617 178 G N 1.152 109.960 108.800 0.014 0.000 2.441 178 G HA2 0.456 4.416 3.960 -0.000 0.000 0.294 178 G HA3 0.456 4.416 3.960 -0.000 0.000 0.294 178 G C -0.946 173.962 174.900 0.013 0.000 1.393 178 G CA -0.775 44.333 45.100 0.012 0.000 0.796 178 G HN 0.342 nan 8.290 nan 0.000 0.494 179 T N 0.226 114.787 114.554 0.012 0.000 2.780 179 T HA 0.526 4.876 4.350 -0.000 0.000 0.294 179 T C 0.391 175.098 174.700 0.013 0.000 0.949 179 T CA -0.413 61.694 62.100 0.012 0.000 1.074 179 T CB 0.065 68.939 68.868 0.010 0.000 0.910 179 T HN 0.655 nan 8.240 nan 0.000 0.501 180 I N 4.549 125.128 120.570 0.014 0.000 2.612 180 I HA 0.387 4.557 4.170 -0.000 0.000 0.295 180 I C 1.384 177.509 176.117 0.013 0.000 1.011 180 I CA -0.225 61.084 61.300 0.015 0.000 1.326 180 I CB 1.670 39.681 38.000 0.018 0.000 1.427 180 I HN 0.898 nan 8.210 nan 0.000 0.537 181 T N 2.167 116.728 114.554 0.012 0.000 2.971 181 T HA 0.268 4.618 4.350 -0.000 0.000 0.252 181 T C 0.273 174.979 174.700 0.011 0.000 1.022 181 T CA -0.246 61.860 62.100 0.010 0.000 0.980 181 T CB 0.131 69.004 68.868 0.008 0.000 1.044 181 T HN 0.655 nan 8.240 nan 0.000 0.501 182 K N 1.438 121.845 120.400 0.012 0.000 2.571 182 K HA 0.488 4.808 4.320 -0.000 0.000 0.289 182 K C -1.905 174.705 176.600 0.017 0.000 1.028 182 K CA -1.063 55.232 56.287 0.013 0.000 0.895 182 K CB 0.848 33.353 32.500 0.009 0.000 1.534 182 K HN 0.209 nan 8.250 nan 0.000 0.421 183 I N -1.376 119.205 120.570 0.019 0.000 2.371 183 I HA 0.485 4.655 4.170 -0.000 0.000 0.282 183 I C 0.243 176.372 176.117 0.021 0.000 1.031 183 I CA -0.690 60.627 61.300 0.028 0.000 1.180 183 I CB 1.559 39.583 38.000 0.039 0.000 1.336 183 I HN 0.616 nan 8.210 nan 0.000 0.467 184 A N 5.637 128.465 122.820 0.014 0.000 3.074 184 A HA 0.241 4.561 4.320 -0.000 0.000 0.251 184 A C 0.573 178.150 177.584 -0.012 0.000 1.695 184 A CA -0.356 51.678 52.037 -0.004 0.000 1.343 184 A CB -0.615 18.379 19.000 -0.009 0.000 1.078 184 A HN 0.674 nan 8.150 nan 0.000 0.644 185 K N 2.201 122.605 120.400 0.005 0.000 2.265 185 K HA 0.102 4.422 4.320 -0.000 0.000 0.242 185 K C 0.228 176.730 176.600 -0.164 0.000 1.137 185 K CA -0.215 56.069 56.287 -0.004 0.000 1.082 185 K CB 0.425 33.049 32.500 0.207 0.000 1.731 185 K HN 0.797 nan 8.250 nan 0.000 0.392 186 E N 2.671 122.726 120.200 -0.241 0.000 2.267 186 E HA 0.085 4.435 4.350 -0.000 0.000 0.258 186 E C 0.144 176.467 176.600 -0.461 0.000 1.074 186 E CA -0.308 55.942 56.400 -0.250 0.000 0.915 186 E CB 0.819 30.426 29.700 -0.156 0.000 1.186 186 E HN 0.501 nan 8.360 nan 0.000 0.439 187 E N 0.745 120.739 120.200 -0.344 0.000 3.262 187 E HA 0.193 4.543 4.350 -0.000 0.000 0.485 187 E C 0.020 176.479 176.600 -0.234 0.000 0.288 187 E CA 0.192 56.373 56.400 -0.364 0.000 2.824 187 E CB 0.151 29.744 29.700 -0.178 0.000 2.232 187 E HN 0.567 nan 8.360 nan 0.000 0.424 188 D N -1.327 118.998 120.400 -0.124 0.000 2.168 188 D HA 0.139 4.779 4.640 -0.000 0.000 0.062 188 D C -1.415 174.854 176.300 -0.052 0.000 1.427 188 D CA 0.242 54.195 54.000 -0.077 0.000 1.116 188 D CB 0.508 41.282 40.800 -0.044 0.000 2.819 188 D HN 0.328 nan 8.370 nan 0.000 0.199 189 E N -0.723 119.471 120.200 -0.010 0.000 3.194 189 E HA 0.230 4.580 4.350 -0.000 0.000 0.312 189 E C -1.210 175.467 176.600 0.128 0.000 1.159 189 E CA -0.209 56.192 56.400 0.001 0.000 0.913 189 E CB -0.637 28.996 29.700 -0.112 0.000 1.131 189 E HN 0.462 nan 8.360 nan 0.000 0.487 190 Y N 0.885 121.182 120.300 -0.005 0.000 2.896 190 Y HA -0.404 4.146 4.550 0.000 0.000 0.466 190 Y C 1.406 177.310 175.900 0.006 0.000 1.196 190 Y CA 0.437 58.537 58.100 0.001 0.000 2.514 190 Y CB -1.130 37.328 38.460 -0.002 0.000 1.231 190 Y HN 0.809 nan 8.280 nan 0.000 0.632 191 G N 2.150 111.062 108.800 0.188 0.000 3.327 191 G HA2 0.131 4.091 3.960 -0.000 0.000 0.218 191 G HA3 0.131 4.091 3.960 -0.000 0.000 0.218 191 G C -0.302 174.642 174.900 0.074 0.000 1.261 191 G CA 1.043 46.191 45.100 0.081 0.000 1.438 191 G HN 0.502 nan 8.290 nan 0.000 0.530 192 N N -1.335 117.414 118.700 0.082 0.000 4.455 192 N HA 0.099 4.839 4.740 -0.000 0.000 0.204 192 N C -1.948 173.596 175.510 0.056 0.000 1.182 192 N CA -0.409 52.677 53.050 0.060 0.000 0.916 192 N CB 1.453 39.965 38.487 0.042 0.000 1.543 192 N HN -0.091 nan 8.380 nan 0.000 0.536 193 V N 2.883 122.834 119.914 0.061 0.000 2.818 193 V HA 0.242 4.362 4.120 -0.000 0.000 0.256 193 V C -0.164 175.988 176.094 0.095 0.000 0.925 193 V CA -0.802 61.526 62.300 0.047 0.000 0.908 193 V CB 1.232 33.114 31.823 0.099 0.000 1.052 193 V HN 0.469 nan 8.190 nan 0.000 0.498 194 K N 1.670 122.077 120.400 0.010 0.000 2.138 194 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 194 K C -0.922 175.662 176.600 -0.027 0.000 1.015 194 K CA -0.293 56.028 56.287 0.057 0.000 0.917 194 K CB 1.087 33.580 32.500 -0.011 0.000 1.021 194 K HN 0.484 nan 8.250 nan 0.000 0.485 195 Y N 1.843 122.098 120.300 -0.073 0.000 2.562 195 Y HA 0.110 4.660 4.550 -0.000 0.000 0.363 195 Y C 0.452 176.314 175.900 -0.064 0.000 0.991 195 Y CA -0.688 57.377 58.100 -0.059 0.000 1.121 195 Y CB 0.492 38.917 38.460 -0.058 0.000 1.159 195 Y HN 0.356 nan 8.280 nan 0.000 0.651 196 Q N 0.441 120.241 119.800 0.001 0.000 2.858 196 Q HA 0.099 4.439 4.340 -0.000 0.000 0.253 196 Q C -0.098 175.909 176.000 0.011 0.000 1.191 196 Q CA 0.469 56.268 55.803 -0.008 0.000 1.077 196 Q CB 0.651 29.372 28.738 -0.029 0.000 1.356 196 Q HN 0.293 nan 8.270 nan 0.000 0.576 197 V N -0.706 119.212 119.914 0.006 0.000 3.114 197 V HA 0.335 4.455 4.120 -0.000 0.000 0.308 197 V C -0.569 175.531 176.094 0.009 0.000 1.168 197 V CA -0.715 61.594 62.300 0.014 0.000 1.015 197 V CB 2.531 34.367 31.823 0.021 0.000 1.050 197 V HN 0.718 nan 8.190 nan 0.000 0.433 198 S N 2.609 118.315 115.700 0.011 0.000 2.139 198 S HA 0.506 4.976 4.470 -0.000 0.000 0.183 198 S C -0.032 174.574 174.600 0.011 0.000 1.473 198 S CA -0.322 57.883 58.200 0.008 0.000 1.263 198 S CB -0.257 62.946 63.200 0.004 0.000 1.170 198 S HN 0.521 nan 8.310 nan 0.000 0.430 199 I N 1.421 122.000 120.570 0.014 0.000 2.993 199 I HA -0.008 4.162 4.170 -0.000 0.000 0.286 199 I C 1.320 177.444 176.117 0.012 0.000 1.215 199 I CA 0.137 61.446 61.300 0.016 0.000 1.393 199 I CB 0.507 38.519 38.000 0.019 0.000 1.371 199 I HN 0.299 nan 8.210 nan 0.000 0.602 200 Q N 1.036 120.843 119.800 0.012 0.000 2.418 200 Q HA 0.162 4.502 4.340 -0.000 0.000 0.176 200 Q C 0.450 176.456 176.000 0.010 0.000 0.747 200 Q CA 0.876 56.685 55.803 0.010 0.000 0.776 200 Q CB -0.052 28.692 28.738 0.009 0.000 1.118 200 Q HN 0.741 nan 8.270 nan 0.000 0.570 201 T N 2.198 116.758 114.554 0.010 0.000 4.146 201 T HA -0.181 4.169 4.350 -0.000 0.000 0.336 201 T C 0.414 175.119 174.700 0.008 0.000 0.762 201 T CA 0.860 62.965 62.100 0.010 0.000 1.914 201 T CB -1.465 67.409 68.868 0.011 0.000 1.897 201 T HN 0.719 nan 8.240 nan 0.000 0.862 202 D N 0.362 120.767 120.400 0.007 0.000 2.311 202 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 202 D C 0.520 176.823 176.300 0.006 0.000 1.000 202 D CA 1.190 55.193 54.000 0.006 0.000 0.910 202 D CB -0.576 40.227 40.800 0.005 0.000 0.900 202 D HN 0.562 nan 8.370 nan 0.000 0.463 203 S N 0.955 116.659 115.700 0.006 0.000 3.068 203 S HA 0.266 4.736 4.470 -0.000 0.000 0.358 203 S C 1.581 176.184 174.600 0.005 0.000 1.007 203 S CA 0.535 58.738 58.200 0.006 0.000 1.853 203 S CB -0.734 62.470 63.200 0.006 0.000 1.250 203 S HN 0.750 nan 8.310 nan 0.000 0.639 204 G N 3.555 112.357 108.800 0.005 0.000 5.431 204 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.322 204 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.322 204 G C -0.024 174.879 174.900 0.005 0.000 1.370 204 G CA 0.103 45.205 45.100 0.004 0.000 0.963 204 G HN 0.547 nan 8.290 nan 0.000 0.797 205 K N 2.408 122.811 120.400 0.005 0.000 2.250 205 K HA 0.412 4.732 4.320 -0.000 0.000 0.280 205 K C -0.109 176.495 176.600 0.007 0.000 1.098 205 K CA 0.291 56.582 56.287 0.006 0.000 0.916 205 K CB 1.097 33.601 32.500 0.007 0.000 1.209 205 K HN 0.392 nan 8.250 nan 0.000 0.461 206 T N 2.712 117.269 114.554 0.006 0.000 3.364 206 T HA 0.223 4.573 4.350 -0.000 0.000 0.323 206 T C 0.142 174.846 174.700 0.007 0.000 1.323 206 T CA -0.689 61.415 62.100 0.006 0.000 1.073 206 T CB -0.670 68.201 68.868 0.005 0.000 1.150 206 T HN 0.262 nan 8.240 nan 0.000 0.727 207 V N 3.561 123.481 119.914 0.009 0.000 2.837 207 V HA 0.939 5.059 4.120 -0.000 0.000 0.310 207 V C 0.258 176.359 176.094 0.012 0.000 1.059 207 V CA -0.704 61.602 62.300 0.010 0.000 1.004 207 V CB 1.163 32.993 31.823 0.013 0.000 1.045 207 V HN 0.642 nan 8.190 nan 0.000 0.465 208 V N -0.506 119.415 119.914 0.012 0.000 3.102 208 V HA 0.817 4.937 4.120 -0.000 0.000 0.312 208 V C -1.008 175.095 176.094 0.015 0.000 1.135 208 V CA -0.426 61.881 62.300 0.012 0.000 1.022 208 V CB 2.167 33.995 31.823 0.008 0.000 1.056 208 V HN 1.010 nan 8.190 nan 0.000 0.436 209 D N -0.012 120.398 120.400 0.017 0.000 2.989 209 D HA 0.539 5.179 4.640 -0.000 0.000 0.284 209 D C -1.039 175.268 176.300 0.011 0.000 1.212 209 D CA -0.149 53.863 54.000 0.020 0.000 1.055 209 D CB 1.980 42.802 40.800 0.036 0.000 1.351 209 D HN 0.838 nan 8.370 nan 0.000 0.611 210 T N 0.518 115.077 114.554 0.009 0.000 2.937 210 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 210 T C -1.128 173.532 174.700 -0.066 0.000 0.991 210 T CA -0.484 61.604 62.100 -0.020 0.000 0.990 210 T CB 0.349 69.204 68.868 -0.022 0.000 0.991 210 T HN 0.227 nan 8.240 nan 0.000 0.440 211 I N 7.614 128.122 120.570 -0.103 0.000 2.493 211 I HA 0.552 4.722 4.170 -0.000 0.000 0.298 211 I C -2.053 173.884 176.117 -0.301 0.000 0.998 211 I CA -2.758 58.386 61.300 -0.260 0.000 1.137 211 I CB 2.848 40.773 38.000 -0.125 0.000 1.310 211 I HN 0.500 nan 8.210 nan 0.000 0.445 212 P HA 0.256 nan 4.420 nan 0.000 0.284 212 P C -1.121 176.062 177.300 -0.196 0.000 1.292 212 P CA -0.442 62.456 63.100 -0.337 0.000 0.800 212 P CB 0.941 32.368 31.700 -0.454 0.000 1.188 213 A N -0.999 121.777 122.820 -0.072 0.000 2.351 213 A HA 0.567 4.887 4.320 -0.000 0.000 0.257 213 A C 1.141 178.632 177.584 -0.155 0.000 1.087 213 A CA 0.677 52.620 52.037 -0.158 0.000 0.798 213 A CB -0.890 18.129 19.000 0.032 0.000 1.033 213 A HN 0.845 nan 8.150 nan 0.000 0.488 214 G N 0.703 109.371 108.800 -0.219 0.000 3.102 214 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.200 214 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.200 214 G C -2.217 172.634 174.900 -0.082 0.000 1.685 214 G CA -0.073 44.967 45.100 -0.100 0.000 1.299 214 G HN 0.939 nan 8.290 nan 0.000 0.576 215 P HA 0.422 nan 4.420 nan 0.000 0.276 215 P C -0.267 177.004 177.300 -0.049 0.000 1.235 215 P CA 0.284 63.389 63.100 0.007 0.000 0.772 215 P CB 1.279 33.052 31.700 0.121 0.000 0.871 216 E N 2.193 122.374 120.200 -0.031 0.000 2.392 216 E HA 0.297 4.647 4.350 -0.000 0.000 0.256 216 E C 0.187 176.780 176.600 -0.011 0.000 1.145 216 E CA -0.425 55.952 56.400 -0.038 0.000 0.929 216 E CB 0.535 30.223 29.700 -0.021 0.000 0.998 216 E HN 0.434 nan 8.360 nan 0.000 0.442 217 L N 2.132 123.351 121.223 -0.007 0.000 2.331 217 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 217 L C 1.318 178.198 176.870 0.016 0.000 1.022 217 L CA -0.466 54.382 54.840 0.013 0.000 0.812 217 L CB 1.082 43.153 42.059 0.021 0.000 1.257 217 L HN 0.548 nan 8.230 nan 0.000 0.435 218 I N -0.747 119.836 120.570 0.021 0.000 3.518 218 I HA 0.302 4.472 4.170 -0.000 0.000 0.260 218 I C 0.209 176.337 176.117 0.019 0.000 1.148 218 I CA -0.057 61.254 61.300 0.019 0.000 1.440 218 I CB 0.655 38.666 38.000 0.019 0.000 1.485 218 I HN 0.243 nan 8.210 nan 0.000 0.456 219 V N 0.943 120.869 119.914 0.021 0.000 3.019 219 V HA 0.704 4.824 4.120 -0.000 0.000 0.317 219 V C -0.157 175.950 176.094 0.022 0.000 1.094 219 V CA -0.202 62.110 62.300 0.020 0.000 1.000 219 V CB 1.510 33.344 31.823 0.018 0.000 1.060 219 V HN 0.575 nan 8.190 nan 0.000 0.443 220 S N -0.629 115.084 115.700 0.020 0.000 4.209 220 S HA 0.194 4.664 4.470 -0.000 0.000 0.225 220 S C -0.601 174.010 174.600 0.017 0.000 1.128 220 S CA -0.539 57.674 58.200 0.021 0.000 1.240 220 S CB -0.028 63.185 63.200 0.022 0.000 1.892 220 S HN 0.905 nan 8.310 nan 0.000 0.639 221 E N 1.800 122.010 120.200 0.016 0.000 2.521 221 E HA 0.225 4.575 4.350 -0.000 0.000 0.270 221 E C 1.170 177.778 176.600 0.012 0.000 1.082 221 E CA 1.062 57.470 56.400 0.013 0.000 0.997 221 E CB -0.692 29.015 29.700 0.012 0.000 0.990 221 E HN 1.227 nan 8.360 nan 0.000 0.458 222 G N 2.170 110.977 108.800 0.011 0.000 2.458 222 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.237 222 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.237 222 G C 0.452 175.358 174.900 0.010 0.000 1.113 222 G CA 1.218 46.324 45.100 0.010 0.000 0.655 222 G HN 0.973 nan 8.290 nan 0.000 0.513 223 Q N -3.553 116.254 119.800 0.011 0.000 2.778 223 Q HA 0.684 5.024 4.340 -0.000 0.000 0.395 223 Q C 0.692 176.700 176.000 0.013 0.000 0.645 223 Q CA 0.146 55.956 55.803 0.011 0.000 0.925 223 Q CB 0.532 29.277 28.738 0.011 0.000 1.101 223 Q HN 2.031 nan 8.270 nan 0.000 0.445 224 A N -0.498 122.331 122.820 0.014 0.000 3.091 224 A HA -0.100 4.220 4.320 -0.000 0.000 0.271 224 A C 0.541 178.135 177.584 0.016 0.000 1.400 224 A CA 0.572 52.618 52.037 0.016 0.000 0.757 224 A CB -2.365 16.646 19.000 0.018 0.000 1.032 224 A HN 0.557 nan 8.150 nan 0.000 0.519 225 V N -0.265 119.657 119.914 0.014 0.000 2.232 225 V HA -0.072 4.048 4.120 -0.000 0.000 0.239 225 V C 1.937 178.039 176.094 0.014 0.000 1.040 225 V CA 2.389 64.697 62.300 0.013 0.000 0.996 225 V CB -0.819 31.011 31.823 0.011 0.000 0.638 225 V HN 1.212 nan 8.190 nan 0.000 0.453 226 K N -0.378 120.030 120.400 0.013 0.000 6.935 226 K HA -0.322 3.998 4.320 -0.000 0.000 0.336 226 K C 0.312 176.920 176.600 0.012 0.000 0.625 226 K CA 1.972 58.267 56.287 0.013 0.000 1.145 226 K CB -1.542 30.967 32.500 0.016 0.000 0.792 226 K HN 1.314 nan 8.250 nan 0.000 0.936 227 A N -0.501 122.328 122.820 0.014 0.000 1.990 227 A HA 0.473 4.793 4.320 -0.000 0.000 0.232 227 A C 0.534 178.127 177.584 0.016 0.000 2.680 227 A CA 0.724 52.769 52.037 0.014 0.000 2.041 227 A CB -0.557 18.449 19.000 0.011 0.000 0.411 227 A HN 1.894 nan 8.150 nan 0.000 0.918 228 G N -0.214 108.597 108.800 0.020 0.000 2.314 228 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.292 228 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.292 228 G C -0.025 174.890 174.900 0.025 0.000 1.059 228 G CA 1.234 46.348 45.100 0.024 0.000 0.982 228 G HN 1.129 nan 8.290 nan 0.000 0.505 229 E N -0.499 119.716 120.200 0.024 0.000 2.586 229 E HA 0.811 5.161 4.350 -0.000 0.000 0.232 229 E C 1.002 177.619 176.600 0.029 0.000 0.854 229 E CA 0.189 56.602 56.400 0.022 0.000 0.938 229 E CB 0.450 30.160 29.700 0.016 0.000 1.518 229 E HN 1.588 nan 8.360 nan 0.000 0.400 230 A N 1.551 124.386 122.820 0.024 0.000 2.062 230 A HA -0.146 4.174 4.320 -0.000 0.000 0.330 230 A C 1.251 178.862 177.584 0.046 0.000 0.781 230 A CA 0.756 52.811 52.037 0.030 0.000 1.457 230 A CB -0.963 18.050 19.000 0.023 0.000 0.630 230 A HN 0.554 nan 8.150 nan 0.000 0.241 231 L N 3.116 124.380 121.223 0.068 0.000 1.944 231 L HA -0.036 4.304 4.340 -0.000 0.000 0.218 231 L C 1.235 178.144 176.870 0.065 0.000 1.075 231 L CA 2.959 57.853 54.840 0.090 0.000 0.767 231 L CB -2.610 39.543 42.059 0.157 0.000 0.890 231 L HN 1.410 nan 8.230 nan 0.000 0.434 232 T N -3.810 110.781 114.554 0.061 0.000 5.355 232 T HA 0.191 4.541 4.350 -0.000 0.000 0.331 232 T C -0.004 174.719 174.700 0.039 0.000 0.922 232 T CA 0.072 62.198 62.100 0.043 0.000 0.405 232 T CB -1.879 67.011 68.868 0.037 0.000 0.521 232 T HN 0.793 nan 8.240 nan 0.000 0.260 233 N N 0.414 119.143 118.700 0.048 0.000 5.138 233 N HA 0.118 4.858 4.740 -0.000 0.000 0.189 233 N C -2.278 173.262 175.510 0.049 0.000 1.111 233 N CA -0.454 52.620 53.050 0.040 0.000 0.891 233 N CB 0.751 39.257 38.487 0.032 0.000 1.562 233 N HN 0.157 nan 8.380 nan 0.000 0.570 234 N N 2.618 121.336 118.700 0.029 0.000 2.727 234 N HA 0.234 4.974 4.740 -0.000 0.000 0.252 234 N C -2.274 173.242 175.510 0.010 0.000 1.283 234 N CA -1.372 51.689 53.050 0.017 0.000 0.782 234 N CB 1.338 39.823 38.487 -0.002 0.000 1.199 234 N HN 0.424 nan 8.380 nan 0.000 0.520 235 P HA -0.075 nan 4.420 nan 0.000 0.236 235 P C 0.055 177.349 177.300 -0.010 0.000 1.172 235 P CA 0.163 63.268 63.100 0.008 0.000 0.759 235 P CB -0.066 31.645 31.700 0.018 0.000 0.843 236 N N 1.415 120.102 118.700 -0.022 0.000 2.440 236 N HA 0.041 4.781 4.740 -0.000 0.000 0.265 236 N C 0.874 176.355 175.510 -0.048 0.000 1.239 236 N CA 0.206 53.226 53.050 -0.049 0.000 0.909 236 N CB 0.442 38.894 38.487 -0.058 0.000 1.066 236 N HN -0.115 nan 8.380 nan 0.000 0.474 237 V N 0.525 120.394 119.914 -0.075 0.000 3.398 237 V HA 0.609 4.729 4.120 -0.000 0.000 0.298 237 V C 0.682 176.657 176.094 -0.198 0.000 1.496 237 V CA 0.173 62.417 62.300 -0.093 0.000 1.044 237 V CB 0.064 31.849 31.823 -0.064 0.000 0.880 237 V HN 0.526 nan 8.190 nan 0.000 0.443 238 G N -1.295 107.401 108.800 -0.174 0.000 2.694 238 G HA2 0.811 4.771 3.960 -0.000 0.000 0.290 238 G HA3 0.811 4.771 3.960 -0.000 0.000 0.290 238 G C -0.620 174.235 174.900 -0.076 0.000 1.386 238 G CA -0.266 44.715 45.100 -0.199 0.000 0.872 238 G HN 0.897 nan 8.290 nan 0.000 0.475 239 G N -1.412 107.375 108.800 -0.022 0.000 2.606 239 G HA2 0.550 4.510 3.960 -0.000 0.000 0.300 239 G HA3 0.550 4.510 3.960 -0.000 0.000 0.300 239 G C -1.749 173.244 174.900 0.155 0.000 1.360 239 G CA -0.752 44.402 45.100 0.089 0.000 0.783 239 G HN 0.708 nan 8.290 nan 0.000 0.484 240 F N 0.481 120.438 119.950 0.012 0.000 2.380 240 F HA 0.725 5.252 4.527 -0.000 0.000 0.325 240 F C 0.577 176.366 175.800 -0.019 0.000 1.136 240 F CA 0.161 58.148 58.000 -0.022 0.000 1.171 240 F CB 1.752 40.738 39.000 -0.024 0.000 1.230 240 F HN 0.735 nan 8.300 nan 0.000 0.554 241 G N 3.739 112.090 108.800 -0.748 0.000 2.766 241 G HA2 0.479 4.439 3.960 -0.000 0.000 0.297 241 G HA3 0.479 4.439 3.960 -0.000 0.000 0.297 241 G C -2.127 172.309 174.900 -0.775 0.000 1.431 241 G CA -0.842 43.933 45.100 -0.542 0.000 1.042 241 G HN 0.629 nan 8.290 nan 0.000 0.542 242 Q N 0.115 119.614 119.800 -0.502 0.000 2.359 242 Q HA 0.725 5.065 4.340 -0.000 0.000 0.275 242 Q C -1.570 174.312 176.000 -0.196 0.000 1.082 242 Q CA -0.980 54.602 55.803 -0.369 0.000 0.849 242 Q CB 2.989 31.590 28.738 -0.229 0.000 1.377 242 Q HN 0.528 nan 8.270 nan 0.000 0.452 243 D N -0.310 120.006 120.400 -0.141 0.000 2.769 243 D HA 0.254 4.894 4.640 -0.000 0.000 0.219 243 D C -1.778 174.462 176.300 -0.099 0.000 1.245 243 D CA -0.314 53.622 54.000 -0.107 0.000 0.801 243 D CB 1.604 42.340 40.800 -0.108 0.000 1.598 243 D HN 0.341 nan 8.370 nan 0.000 0.485 244 D N 0.933 121.270 120.400 -0.105 0.000 2.450 244 D HA 0.678 5.318 4.640 -0.000 0.000 0.238 244 D C -0.429 175.773 176.300 -0.163 0.000 1.020 244 D CA -0.440 53.462 54.000 -0.163 0.000 1.010 244 D CB 2.151 42.851 40.800 -0.166 0.000 1.342 244 D HN 0.316 nan 8.370 nan 0.000 0.530 245 T N -1.193 113.235 114.554 -0.210 0.000 2.654 245 T HA 0.360 4.710 4.350 -0.000 0.000 0.303 245 T C -2.158 172.437 174.700 -0.176 0.000 1.656 245 T CA -0.656 61.347 62.100 -0.162 0.000 0.971 245 T CB 1.486 70.273 68.868 -0.136 0.000 1.811 245 T HN 0.542 nan 8.240 nan 0.000 0.483 246 E N 1.469 121.589 120.200 -0.133 0.000 2.390 246 E HA 0.664 5.014 4.350 -0.000 0.000 0.277 246 E C -1.604 174.937 176.600 -0.098 0.000 0.939 246 E CA -0.871 55.460 56.400 -0.114 0.000 0.769 246 E CB 2.232 31.878 29.700 -0.090 0.000 1.251 246 E HN 0.776 nan 8.360 nan 0.000 0.450 247 I N 1.126 121.649 120.570 -0.078 0.000 2.730 247 I HA 0.428 4.598 4.170 -0.000 0.000 0.298 247 I C -1.464 174.671 176.117 0.030 0.000 1.089 247 I CA -1.130 60.127 61.300 -0.072 0.000 1.041 247 I CB 2.169 40.074 38.000 -0.158 0.000 1.235 247 I HN 0.403 nan 8.210 nan 0.000 0.423 248 V N 7.459 127.397 119.914 0.039 0.000 2.350 248 V HA 0.274 4.394 4.120 -0.000 0.000 0.276 248 V C 0.134 176.338 176.094 0.183 0.000 1.028 248 V CA -0.592 61.777 62.300 0.115 0.000 0.860 248 V CB 1.442 33.301 31.823 0.059 0.000 0.990 248 V HN 0.520 nan 8.190 nan 0.000 0.453 249 L N 5.548 126.967 121.223 0.327 0.000 2.454 249 L HA 0.275 4.615 4.340 -0.000 0.000 0.284 249 L C 0.206 177.326 176.870 0.416 0.000 1.139 249 L CA -0.072 54.986 54.840 0.363 0.000 0.911 249 L CB 0.474 42.768 42.059 0.391 0.000 1.262 249 L HN 0.661 nan 8.230 nan 0.000 0.453 250 Q N 2.574 122.538 119.800 0.273 0.000 2.259 250 Q HA 0.134 4.474 4.340 -0.000 0.000 0.249 250 Q C -0.778 175.292 176.000 0.116 0.000 0.914 250 Q CA -0.263 55.639 55.803 0.165 0.000 0.904 250 Q CB 1.886 30.663 28.738 0.064 0.000 1.213 250 Q HN 0.440 nan 8.270 nan 0.000 0.428 251 D N 4.144 124.374 120.400 -0.284 0.000 2.428 251 D HA 0.167 4.807 4.640 -0.000 0.000 0.221 251 D C -1.564 174.614 176.300 -0.203 0.000 1.123 251 D CA -2.046 51.618 54.000 -0.560 0.000 0.869 251 D CB 1.097 41.078 40.800 -1.365 0.000 1.032 251 D HN 0.180 nan 8.370 nan 0.000 0.506 252 P HA -0.219 nan 4.420 nan 0.000 0.218 252 P C 1.051 178.331 177.300 -0.033 0.000 1.146 252 P CA 0.807 63.891 63.100 -0.027 0.000 0.820 252 P CB 0.507 32.210 31.700 0.005 0.000 0.778 253 N N 0.181 118.858 118.700 -0.038 0.000 2.069 253 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 253 N C 1.979 177.552 175.510 0.104 0.000 1.031 253 N CA 1.254 54.326 53.050 0.036 0.000 0.852 253 N CB -0.464 38.047 38.487 0.040 0.000 1.018 253 N HN 0.042 nan 8.380 nan 0.000 0.423 254 R N -0.450 120.042 120.500 -0.013 0.000 2.091 254 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 254 R C 2.078 178.418 176.300 0.066 0.000 1.136 254 R CA 1.301 57.410 56.100 0.016 0.000 0.959 254 R CB -0.450 29.790 30.300 -0.100 0.000 0.856 254 R HN 0.093 nan 8.270 nan 0.000 0.437 255 V N 1.658 121.580 119.914 0.014 0.000 2.295 255 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 255 V C 2.434 178.538 176.094 0.017 0.000 1.049 255 V CA 1.964 64.273 62.300 0.015 0.000 1.024 255 V CB -0.641 31.176 31.823 -0.008 0.000 0.648 255 V HN 0.369 nan 8.190 nan 0.000 0.447 256 K N -0.700 119.679 120.400 -0.034 0.000 2.000 256 K HA -0.287 4.033 4.320 -0.000 0.000 0.218 256 K C 2.026 178.535 176.600 -0.152 0.000 1.053 256 K CA 2.723 58.915 56.287 -0.158 0.000 0.946 256 K CB -0.468 31.841 32.500 -0.319 0.000 0.723 256 K HN 0.533 nan 8.250 nan 0.000 0.446 257 W N 1.186 122.487 121.300 0.002 0.000 2.342 257 W HA -0.195 4.465 4.660 0.000 0.000 0.297 257 W C 2.463 179.019 176.519 0.061 0.000 1.213 257 W CA 1.359 58.717 57.345 0.021 0.000 1.251 257 W CB -0.375 29.076 29.460 -0.014 0.000 1.136 257 W HN 0.383 nan 8.180 nan 0.000 0.526 258 M N -0.776 118.977 119.600 0.254 0.000 2.296 258 M HA -0.034 4.446 4.480 -0.000 0.000 0.265 258 M C 1.429 177.844 176.300 0.191 0.000 1.064 258 M CA 1.857 57.283 55.300 0.211 0.000 1.109 258 M CB -0.974 31.701 32.600 0.124 0.000 1.396 258 M HN 0.033 nan 8.290 nan 0.000 0.430 259 I N 0.387 121.021 120.570 0.107 0.000 2.584 259 I HA -0.017 4.153 4.170 -0.000 0.000 0.255 259 I C 2.604 178.748 176.117 0.046 0.000 1.145 259 I CA 0.748 62.078 61.300 0.050 0.000 1.462 259 I CB -0.651 37.347 38.000 -0.005 0.000 1.102 259 I HN 0.499 nan 8.210 nan 0.000 0.433 260 A N 1.144 123.999 122.820 0.058 0.000 1.855 260 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 260 A C 2.258 179.934 177.584 0.153 0.000 1.191 260 A CA 1.321 53.388 52.037 0.049 0.000 0.613 260 A CB -1.024 17.973 19.000 -0.005 0.000 0.829 260 A HN 0.417 nan 8.150 nan 0.000 0.442 261 F N 0.179 120.184 119.950 0.092 0.000 2.069 261 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 261 F C 1.983 177.810 175.800 0.044 0.000 1.113 261 F CA 1.905 59.956 58.000 0.085 0.000 1.214 261 F CB -0.226 38.832 39.000 0.096 0.000 0.978 261 F HN 0.179 nan 8.300 nan 0.000 0.474 262 I N 0.576 121.146 120.570 -0.000 0.000 2.143 262 I HA -0.409 3.761 4.170 -0.000 0.000 0.245 262 I C 2.558 178.582 176.117 -0.156 0.000 1.068 262 I CA 1.464 62.690 61.300 -0.123 0.000 1.326 262 I CB -0.999 37.000 38.000 -0.001 0.000 1.028 262 I HN 0.353 nan 8.210 nan 0.000 0.412 263 C N -0.618 118.632 119.300 -0.084 0.000 2.435 263 C HA -0.105 4.355 4.460 -0.000 0.000 0.279 263 C C 2.751 177.682 174.990 -0.098 0.000 1.321 263 C CA 0.359 59.332 59.018 -0.075 0.000 1.752 263 C CB -1.035 26.680 27.740 -0.042 0.000 1.959 263 C HN 0.508 nan 8.230 nan 0.000 0.500 264 L N 0.384 121.535 121.223 -0.120 0.000 2.093 264 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 264 L C 2.506 179.259 176.870 -0.195 0.000 1.085 264 L CA 1.436 56.207 54.840 -0.116 0.000 0.755 264 L CB -0.357 41.664 42.059 -0.062 0.000 0.904 264 L HN 0.188 nan 8.230 nan 0.000 0.435 265 V N 0.436 120.137 119.914 -0.355 0.000 2.223 265 V HA -0.380 3.740 4.120 -0.000 0.000 0.244 265 V C 2.567 178.551 176.094 -0.183 0.000 1.045 265 V CA 2.411 64.504 62.300 -0.345 0.000 1.000 265 V CB -0.443 31.088 31.823 -0.487 0.000 0.635 265 V HN 0.422 nan 8.190 nan 0.000 0.445 266 M N -0.904 118.606 119.600 -0.151 0.000 2.108 266 M HA -0.254 4.226 4.480 -0.000 0.000 0.257 266 M C 2.171 178.426 176.300 -0.074 0.000 1.071 266 M CA 1.911 57.155 55.300 -0.093 0.000 1.093 266 M CB -0.602 31.954 32.600 -0.074 0.000 1.345 266 M HN 0.342 nan 8.290 nan 0.000 0.403 267 L N 0.497 121.674 121.223 -0.076 0.000 2.027 267 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 267 L C 2.564 179.403 176.870 -0.051 0.000 1.074 267 L CA 2.130 56.937 54.840 -0.055 0.000 0.745 267 L CB -0.940 41.089 42.059 -0.049 0.000 0.898 267 L HN 0.219 nan 8.230 nan 0.000 0.433 268 A N -1.361 121.419 122.820 -0.067 0.000 2.019 268 A HA -0.228 4.092 4.320 -0.000 0.000 0.219 268 A C 2.136 179.692 177.584 -0.046 0.000 1.164 268 A CA 1.732 53.737 52.037 -0.054 0.000 0.644 268 A CB -0.441 18.518 19.000 -0.069 0.000 0.805 268 A HN 0.684 nan 8.150 nan 0.000 0.449 269 Q N -1.220 118.548 119.800 -0.054 0.000 2.123 269 Q HA -0.014 4.326 4.340 -0.000 0.000 0.196 269 Q C 2.064 178.044 176.000 -0.032 0.000 0.958 269 Q CA 1.015 56.792 55.803 -0.042 0.000 0.841 269 Q CB -0.330 28.379 28.738 -0.048 0.000 0.915 269 Q HN 0.565 nan 8.270 nan 0.000 0.455 270 L N 0.582 121.784 121.223 -0.034 0.000 1.978 270 L HA -0.249 4.091 4.340 -0.000 0.000 0.218 270 L C 2.132 178.989 176.870 -0.021 0.000 1.075 270 L CA 1.892 56.717 54.840 -0.026 0.000 0.767 270 L CB -0.388 41.655 42.059 -0.026 0.000 0.890 270 L HN 0.203 nan 8.230 nan 0.000 0.434 271 M N -1.123 118.464 119.600 -0.021 0.000 2.260 271 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 271 M C 2.065 178.357 176.300 -0.014 0.000 1.066 271 M CA 1.589 56.879 55.300 -0.016 0.000 1.082 271 M CB -0.766 31.826 32.600 -0.015 0.000 1.388 271 M HN 0.293 nan 8.290 nan 0.000 0.419 272 L N -0.615 120.598 121.223 -0.016 0.000 2.007 272 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 272 L C 2.233 179.095 176.870 -0.012 0.000 1.073 272 L CA 1.156 55.988 54.840 -0.013 0.000 0.744 272 L CB -0.626 41.424 42.059 -0.015 0.000 0.898 272 L HN 0.360 nan 8.230 nan 0.000 0.435 273 I N -2.032 118.530 120.570 -0.013 0.000 2.361 273 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 273 I C 2.138 178.249 176.117 -0.010 0.000 1.133 273 I CA 1.522 62.816 61.300 -0.012 0.000 1.413 273 I CB -0.601 37.391 38.000 -0.013 0.000 1.073 273 I HN 0.101 nan 8.210 nan 0.000 0.424 274 L N 0.405 121.622 121.223 -0.011 0.000 1.948 274 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 274 L C 2.784 179.649 176.870 -0.008 0.000 1.074 274 L CA 1.755 56.589 54.840 -0.010 0.000 0.753 274 L CB -0.933 41.120 42.059 -0.010 0.000 0.888 274 L HN 0.279 nan 8.230 nan 0.000 0.432 275 K N 0.779 121.174 120.400 -0.008 0.000 1.973 275 K HA -0.218 4.102 4.320 -0.000 0.000 0.212 275 K C 2.011 178.608 176.600 -0.006 0.000 1.047 275 K CA 1.640 57.923 56.287 -0.006 0.000 0.937 275 K CB -0.139 32.358 32.500 -0.006 0.000 0.721 275 K HN -0.053 nan 8.250 nan 0.000 0.440 276 K N 1.125 121.522 120.400 -0.006 0.000 2.028 276 K HA -0.149 4.171 4.320 -0.000 0.000 0.228 276 K C 2.100 178.697 176.600 -0.005 0.000 0.974 276 K CA 2.013 58.297 56.287 -0.005 0.000 1.078 276 K CB -0.429 32.068 32.500 -0.006 0.000 0.722 276 K HN 0.112 nan 8.250 nan 0.000 0.503 277 K N 0.181 120.577 120.400 -0.006 0.000 2.001 277 K HA -0.239 4.081 4.320 -0.000 0.000 0.223 277 K C 2.001 178.598 176.600 -0.005 0.000 1.055 277 K CA 2.128 58.412 56.287 -0.005 0.000 0.965 277 K CB -0.356 32.140 32.500 -0.006 0.000 0.730 277 K HN 0.315 nan 8.250 nan 0.000 0.449 278 Q N 0.205 120.001 119.800 -0.006 0.000 2.308 278 Q HA -0.131 4.209 4.340 -0.000 0.000 0.209 278 Q C 1.081 177.078 176.000 -0.005 0.000 0.985 278 Q CA 0.993 56.792 55.803 -0.006 0.000 0.881 278 Q CB -0.189 28.546 28.738 -0.006 0.000 0.917 278 Q HN 0.151 nan 8.270 nan 0.000 0.443 279 V N 2.935 122.846 119.914 -0.005 0.000 2.838 279 V HA 0.017 4.137 4.120 -0.000 0.000 0.356 279 V C 1.260 177.352 176.094 -0.004 0.000 1.302 279 V CA 0.070 62.368 62.300 -0.004 0.000 1.495 279 V CB -0.376 31.445 31.823 -0.004 0.000 1.505 279 V HN 0.363 nan 8.190 nan 0.000 0.574 280 E N -0.450 119.748 120.200 -0.004 0.000 2.444 280 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 280 E C 1.151 177.750 176.600 -0.003 0.000 1.041 280 E CA -0.290 56.108 56.400 -0.003 0.000 0.883 280 E CB 0.246 29.944 29.700 -0.003 0.000 1.024 280 E HN 0.369 nan 8.360 nan 0.000 0.470 281 K N 0.956 121.354 120.400 -0.003 0.000 2.103 281 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 281 K C 1.948 178.547 176.600 -0.002 0.000 1.048 281 K CA 1.176 57.462 56.287 -0.003 0.000 0.930 281 K CB -0.509 31.989 32.500 -0.003 0.000 0.716 281 K HN -0.009 nan 8.250 nan 0.000 0.444 282 V N 1.244 121.157 119.914 -0.002 0.000 2.223 282 V HA -0.366 3.754 4.120 -0.000 0.000 0.253 282 V C 2.323 178.416 176.094 -0.002 0.000 1.061 282 V CA 2.092 64.391 62.300 -0.002 0.000 1.035 282 V CB -0.485 31.336 31.823 -0.002 0.000 0.653 282 V HN 0.433 nan 8.190 nan 0.000 0.454 283 Q N -1.101 118.698 119.800 -0.002 0.000 2.389 283 Q HA 0.084 4.424 4.340 -0.000 0.000 0.204 283 Q C 2.188 178.187 176.000 -0.002 0.000 0.944 283 Q CA 1.025 56.827 55.803 -0.002 0.000 0.908 283 Q CB -0.196 28.541 28.738 -0.002 0.000 1.002 283 Q HN 0.704 nan 8.270 nan 0.000 0.493 284 A N 0.340 123.159 122.820 -0.002 0.000 2.259 284 A HA 0.015 4.335 4.320 -0.000 0.000 0.212 284 A C 1.932 179.515 177.584 -0.002 0.000 1.178 284 A CA 1.236 53.272 52.037 -0.002 0.000 0.734 284 A CB -0.212 18.786 19.000 -0.002 0.000 0.774 284 A HN 0.326 nan 8.150 nan 0.000 0.481 285 A N -0.416 122.403 122.820 -0.002 0.000 1.997 285 A HA 0.253 4.573 4.320 -0.000 0.000 0.212 285 A C 1.105 178.688 177.584 -0.002 0.000 1.178 285 A CA 0.925 52.961 52.037 -0.002 0.000 0.698 285 A CB 0.025 19.024 19.000 -0.002 0.000 0.842 285 A HN 0.599 nan 8.150 nan 0.000 0.458 286 E N 0.000 120.199 120.200 -0.002 0.000 2.725 286 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 286 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 286 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 286 E HN 0.000 nan 8.360 nan 0.000 0.440