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 3qfw_1_A DATA FIRST_RESID 4 DATA SEQUENCE TEPRIVATYH IASDAERIEQ RALALAIEQS VECPLEAIXX XXXXXNIVGR DATA SEQUENCE VEDVAELQPG RYAVRIGLAA ATAPAEPGQL LNMLFGNSSI QPDIALADVE DATA SEQUENCE LPAHYLTAFG GPRVGLAGIR TLTGAQSRAL TASALKPQGL SPAALASIAH DATA SEQUENCE QLALGGVDLI KDDHGLADQA FSPFAERAAA VGKAVREANA ARGGRTLYAP DATA SEQUENCE NISGTLDDMR RQLGVIRDEG IGAVLVAPMI VGVSNFHAIV KEAAGLVVVA DATA SEQUENCE HPAMAXXXKI AAPLLLGRLF RLFGADATVF PNYGXXFAYS TASCLALAQA DATA SEQUENCE ARDPFGKLNA CIPTPAGGIM LQRVNELLRF YGQDVMLLIX XXXXXXXXRL DATA SEQUENCE TEQASRFVNK VADYGQRE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.716 174.700 0.027 0.000 1.109 4 T CA 0.000 62.112 62.100 0.020 0.000 1.349 4 T CB 0.000 68.881 68.868 0.021 0.000 0.612 5 E N 3.223 123.443 120.200 0.032 0.000 2.316 5 E HA 0.296 4.647 4.350 0.001 0.000 0.275 5 E C -2.105 174.539 176.600 0.074 0.000 1.029 5 E CA -1.759 54.669 56.400 0.047 0.000 0.871 5 E CB 0.642 30.367 29.700 0.042 0.000 1.022 5 E HN 0.327 nan 8.360 nan 0.000 0.418 6 P HA -0.046 nan 4.420 nan 0.000 0.265 6 P C 0.065 177.439 177.300 0.124 0.000 1.187 6 P CA 0.303 63.462 63.100 0.098 0.000 0.766 6 P CB 0.440 32.206 31.700 0.109 0.000 0.820 7 R N 2.710 123.266 120.500 0.093 0.000 2.596 7 R HA 0.497 4.838 4.340 0.001 0.000 0.267 7 R C -0.416 175.925 176.300 0.069 0.000 1.026 7 R CA -0.824 55.330 56.100 0.090 0.000 1.087 7 R CB 0.563 30.904 30.300 0.067 0.000 1.132 7 R HN 0.301 nan 8.270 nan 0.000 0.531 8 I N 1.792 122.389 120.570 0.045 0.000 2.441 8 I HA 0.081 4.252 4.170 0.001 0.000 0.287 8 I C -0.317 175.800 176.117 -0.000 0.000 1.049 8 I CA -0.668 60.618 61.300 -0.025 0.000 1.381 8 I CB 1.676 39.625 38.000 -0.085 0.000 1.409 8 I HN 0.291 nan 8.210 nan 0.000 0.523 9 V N 7.004 126.908 119.914 -0.017 0.000 2.294 9 V HA 0.466 4.587 4.120 0.001 0.000 0.272 9 V C 0.454 176.521 176.094 -0.045 0.000 1.027 9 V CA -0.559 61.739 62.300 -0.004 0.000 0.823 9 V CB 0.895 32.719 31.823 0.002 0.000 1.030 9 V HN 0.814 nan 8.190 nan 0.000 0.457 10 A N 3.666 126.465 122.820 -0.034 0.000 2.309 10 A HA 0.738 5.059 4.320 0.001 0.000 0.298 10 A C 0.344 177.804 177.584 -0.208 0.000 1.165 10 A CA -0.306 51.620 52.037 -0.184 0.000 0.821 10 A CB 0.607 19.476 19.000 -0.218 0.000 1.102 10 A HN 0.642 nan 8.150 nan 0.000 0.500 11 T N 2.884 117.234 114.554 -0.340 0.000 2.749 11 T HA 0.538 4.889 4.350 0.001 0.000 0.287 11 T C -1.080 173.374 174.700 -0.411 0.000 0.970 11 T CA 0.324 62.295 62.100 -0.215 0.000 0.980 11 T CB 0.024 68.820 68.868 -0.120 0.000 0.924 11 T HN 0.420 nan 8.240 nan 0.000 0.456 12 Y N 1.102 121.401 120.300 -0.001 0.000 2.446 12 Y HA 0.424 4.975 4.550 0.001 0.000 0.338 12 Y C 0.769 176.779 175.900 0.183 0.000 1.055 12 Y CA -1.094 57.006 58.100 -0.001 0.000 1.101 12 Y CB 1.258 39.746 38.460 0.047 0.000 1.221 12 Y HN 0.644 nan 8.280 nan 0.000 0.460 13 H N 2.995 122.144 119.070 0.131 0.000 2.476 13 H HA 0.588 5.145 4.556 0.001 0.000 0.328 13 H C -0.956 174.448 175.328 0.127 0.000 1.073 13 H CA -0.656 55.449 56.048 0.094 0.000 1.229 13 H CB 1.453 31.228 29.762 0.022 0.000 1.432 13 H HN 0.442 nan 8.280 nan 0.000 0.477 14 I N 2.209 122.925 120.570 0.244 0.000 2.465 14 I HA 0.312 4.483 4.170 0.001 0.000 0.291 14 I C -0.171 176.052 176.117 0.177 0.000 1.014 14 I CA -0.879 60.537 61.300 0.194 0.000 1.093 14 I CB 1.889 39.990 38.000 0.169 0.000 1.267 14 I HN 0.602 nan 8.210 nan 0.000 0.431 15 A N 4.857 127.758 122.820 0.135 0.000 2.343 15 A HA 0.647 4.968 4.320 0.001 0.000 0.305 15 A C -0.070 177.588 177.584 0.124 0.000 1.308 15 A CA 0.060 52.164 52.037 0.113 0.000 0.949 15 A CB 0.377 19.424 19.000 0.079 0.000 1.148 15 A HN 0.664 nan 8.150 nan 0.000 0.545 16 S N 1.705 117.515 115.700 0.182 0.000 2.615 16 S HA 0.439 4.909 4.470 0.001 0.000 0.269 16 S C -1.482 173.255 174.600 0.228 0.000 1.161 16 S CA -0.748 57.547 58.200 0.157 0.000 0.817 16 S CB 1.347 64.601 63.200 0.089 0.000 1.131 16 S HN 0.664 nan 8.310 nan 0.000 0.467 17 D N 0.881 121.360 120.400 0.132 0.000 2.387 17 D HA 0.579 5.220 4.640 0.001 0.000 0.251 17 D C 1.179 177.556 176.300 0.129 0.000 1.141 17 D CA 0.280 54.363 54.000 0.138 0.000 0.987 17 D CB 1.727 42.566 40.800 0.065 0.000 1.116 17 D HN 0.617 nan 8.370 nan 0.000 0.491 18 A N 0.926 123.839 122.820 0.154 0.000 2.015 18 A HA -0.153 4.168 4.320 0.001 0.000 0.219 18 A C 1.779 179.355 177.584 -0.015 0.000 1.163 18 A CA 1.369 53.467 52.037 0.101 0.000 0.646 18 A CB -0.354 18.730 19.000 0.140 0.000 0.806 18 A HN 0.716 nan 8.150 nan 0.000 0.448 19 E N -0.206 119.993 120.200 -0.000 0.000 2.152 19 E HA -0.132 4.219 4.350 0.001 0.000 0.192 19 E C 1.821 178.397 176.600 -0.041 0.000 0.983 19 E CA 0.856 57.246 56.400 -0.017 0.000 0.818 19 E CB -0.015 29.684 29.700 -0.002 0.000 0.758 19 E HN 0.613 nan 8.360 nan 0.000 0.467 20 R N -0.364 120.106 120.500 -0.049 0.000 2.335 20 R HA 0.117 4.457 4.340 0.001 0.000 0.210 20 R C 2.113 178.349 176.300 -0.106 0.000 0.892 20 R CA -0.030 56.036 56.100 -0.058 0.000 1.048 20 R CB 0.060 30.342 30.300 -0.030 0.000 1.067 20 R HN 0.150 nan 8.270 nan 0.000 0.524 21 I N 2.006 122.461 120.570 -0.193 0.000 2.163 21 I HA -0.252 3.919 4.170 0.001 0.000 0.243 21 I C 1.800 177.768 176.117 -0.248 0.000 1.085 21 I CA 1.836 62.936 61.300 -0.334 0.000 1.347 21 I CB -0.023 37.442 38.000 -0.892 0.000 1.044 21 I HN 0.047 nan 8.210 nan 0.000 0.408 22 E N 0.296 120.375 120.200 -0.201 0.000 2.058 22 E HA -0.326 4.025 4.350 0.001 0.000 0.194 22 E C 2.074 178.620 176.600 -0.090 0.000 0.997 22 E CA 1.774 58.097 56.400 -0.129 0.000 0.801 22 E CB -0.624 29.021 29.700 -0.093 0.000 0.746 22 E HN 0.743 nan 8.360 nan 0.000 0.450 23 Q N 0.770 120.523 119.800 -0.079 0.000 2.050 23 Q HA -0.214 4.127 4.340 0.001 0.000 0.202 23 Q C 2.276 178.241 176.000 -0.058 0.000 0.980 23 Q CA 1.719 57.488 55.803 -0.057 0.000 0.840 23 Q CB -0.059 28.651 28.738 -0.047 0.000 0.898 23 Q HN -0.042 nan 8.270 nan 0.000 0.424 24 R N 0.499 120.958 120.500 -0.068 0.000 2.105 24 R HA -0.112 4.229 4.340 0.001 0.000 0.239 24 R C 1.998 178.259 176.300 -0.065 0.000 1.135 24 R CA 1.798 57.862 56.100 -0.060 0.000 0.967 24 R CB -0.847 29.419 30.300 -0.057 0.000 0.861 24 R HN 0.403 nan 8.270 nan 0.000 0.442 25 A N 0.207 122.982 122.820 -0.075 0.000 1.898 25 A HA -0.101 4.220 4.320 0.001 0.000 0.216 25 A C 2.061 179.611 177.584 -0.056 0.000 1.181 25 A CA 1.378 53.377 52.037 -0.063 0.000 0.620 25 A CB -0.694 18.270 19.000 -0.060 0.000 0.819 25 A HN 0.345 nan 8.150 nan 0.000 0.442 26 L N -0.226 120.968 121.223 -0.049 0.000 2.017 26 L HA -0.107 4.234 4.340 0.001 0.000 0.208 26 L C 2.804 179.649 176.870 -0.042 0.000 1.073 26 L CA 2.085 56.902 54.840 -0.038 0.000 0.745 26 L CB -0.733 41.306 42.059 -0.033 0.000 0.894 26 L HN 0.372 nan 8.230 nan 0.000 0.432 27 A N -0.930 121.862 122.820 -0.047 0.000 1.933 27 A HA -0.215 4.106 4.320 0.001 0.000 0.218 27 A C 2.217 179.762 177.584 -0.065 0.000 1.175 27 A CA 1.850 53.859 52.037 -0.048 0.000 0.628 27 A CB -0.974 17.999 19.000 -0.044 0.000 0.814 27 A HN 0.469 nan 8.150 nan 0.000 0.444 28 L N -0.002 121.168 121.223 -0.089 0.000 1.989 28 L HA -0.115 4.225 4.340 0.001 0.000 0.211 28 L C 2.618 179.409 176.870 -0.133 0.000 1.071 28 L CA 2.510 57.263 54.840 -0.146 0.000 0.749 28 L CB -1.011 40.923 42.059 -0.207 0.000 0.890 28 L HN 0.332 nan 8.230 nan 0.000 0.431 29 A N -0.096 122.671 122.820 -0.088 0.000 1.917 29 A HA -0.209 4.112 4.320 0.001 0.000 0.219 29 A C 2.209 179.777 177.584 -0.027 0.000 1.182 29 A CA 2.181 54.192 52.037 -0.044 0.000 0.633 29 A CB -0.856 18.133 19.000 -0.017 0.000 0.819 29 A HN 0.519 nan 8.150 nan 0.000 0.448 30 I N 0.115 120.667 120.570 -0.031 0.000 2.163 30 I HA -0.169 4.001 4.170 0.001 0.000 0.240 30 I C 2.393 178.497 176.117 -0.023 0.000 1.081 30 I CA 1.291 62.579 61.300 -0.020 0.000 1.353 30 I CB -1.641 36.346 38.000 -0.021 0.000 1.054 30 I HN 0.425 nan 8.210 nan 0.000 0.407 31 E N 0.642 120.818 120.200 -0.040 0.000 2.130 31 E HA -0.232 4.118 4.350 0.001 0.000 0.196 31 E C 1.482 178.066 176.600 -0.027 0.000 0.998 31 E CA 1.024 57.399 56.400 -0.042 0.000 0.806 31 E CB -0.170 29.490 29.700 -0.067 0.000 0.738 31 E HN 0.539 nan 8.360 nan 0.000 0.459 32 Q N -0.308 119.478 119.800 -0.024 0.000 2.212 32 Q HA 0.201 4.542 4.340 0.001 0.000 0.213 32 Q C 0.679 176.702 176.000 0.039 0.000 0.874 32 Q CA 0.017 55.833 55.803 0.022 0.000 0.965 32 Q CB 1.089 29.857 28.738 0.050 0.000 1.074 32 Q HN 0.009 nan 8.270 nan 0.000 0.473 33 S N -0.832 114.881 115.700 0.022 0.000 3.697 33 S HA 0.116 4.587 4.470 0.001 0.000 0.184 33 S C 1.274 175.888 174.600 0.023 0.000 1.045 33 S CA 0.449 58.666 58.200 0.029 0.000 1.330 33 S CB -0.204 63.011 63.200 0.024 0.000 1.393 33 S HN 0.071 nan 8.310 nan 0.000 0.855 34 V N 0.398 120.322 119.914 0.016 0.000 2.951 34 V HA 0.408 4.529 4.120 0.001 0.000 0.255 34 V C 0.848 176.946 176.094 0.007 0.000 1.088 34 V CA 1.782 64.090 62.300 0.013 0.000 1.109 34 V CB -1.111 30.719 31.823 0.011 0.000 0.724 34 V HN 0.956 nan 8.190 nan 0.000 0.471 35 E N -0.990 119.210 120.200 0.001 0.000 2.389 35 E HA -0.245 4.105 4.350 0.001 0.000 0.243 35 E C -0.384 176.213 176.600 -0.005 0.000 1.154 35 E CA 0.430 56.826 56.400 -0.006 0.000 0.723 35 E CB -1.460 28.238 29.700 -0.004 0.000 1.261 35 E HN 0.811 nan 8.360 nan 0.000 0.390 36 C N -0.099 119.199 119.300 -0.004 0.000 2.707 36 C HA 0.603 5.064 4.460 0.001 0.000 0.313 36 C C -2.200 172.787 174.990 -0.005 0.000 1.209 36 C CA -1.333 57.684 59.018 -0.003 0.000 1.635 36 C CB 1.334 29.075 27.740 0.001 0.000 2.206 36 C HN 0.303 nan 8.230 nan 0.000 0.485 37 P HA 0.239 nan 4.420 nan 0.000 0.271 37 P C 0.611 177.909 177.300 -0.003 0.000 1.218 37 P CA -0.120 62.976 63.100 -0.005 0.000 0.780 37 P CB 0.454 32.151 31.700 -0.005 0.000 0.901 38 L N 1.118 122.339 121.223 -0.004 0.000 2.131 38 L HA -0.194 4.146 4.340 0.001 0.000 0.210 38 L C 2.209 179.079 176.870 -0.001 0.000 1.092 38 L CA 1.500 56.340 54.840 -0.002 0.000 0.759 38 L CB -0.528 41.530 42.059 -0.002 0.000 0.903 38 L HN 0.556 nan 8.230 nan 0.000 0.435 39 E N 0.658 120.857 120.200 -0.002 0.000 2.267 39 E HA -0.224 4.127 4.350 0.001 0.000 0.197 39 E C 1.934 178.534 176.600 -0.000 0.000 0.998 39 E CA 0.992 57.392 56.400 -0.001 0.000 0.830 39 E CB 0.068 29.767 29.700 -0.002 0.000 0.751 39 E HN 0.474 nan 8.360 nan 0.000 0.491 40 A N 0.387 123.207 122.820 -0.000 0.000 2.238 40 A HA 0.184 4.505 4.320 0.001 0.000 0.208 40 A C 0.925 178.510 177.584 0.002 0.000 1.177 40 A CA 0.059 52.097 52.037 0.001 0.000 0.804 40 A CB -0.040 18.960 19.000 0.000 0.000 0.823 40 A HN 0.203 nan 8.150 nan 0.000 0.482 50 I N -0.419 120.169 120.570 0.030 0.000 3.300 50 I HA 0.116 4.286 4.170 0.001 0.000 0.279 50 I C 1.238 177.375 176.117 0.033 0.000 1.172 50 I CA 0.479 61.799 61.300 0.035 0.000 1.431 50 I CB -0.242 37.776 38.000 0.031 0.000 1.240 50 I HN 0.076 nan 8.210 nan 0.000 0.453 51 V N 2.916 122.845 119.914 0.025 0.000 2.752 51 V HA 0.107 4.228 4.120 0.001 0.000 0.306 51 V C 1.190 177.300 176.094 0.026 0.000 1.099 51 V CA 0.171 62.483 62.300 0.021 0.000 1.240 51 V CB -0.404 31.427 31.823 0.014 0.000 0.887 51 V HN 0.472 nan 8.190 nan 0.000 0.499 52 G N 4.777 113.592 108.800 0.026 0.000 2.491 52 G HA2 0.352 4.313 3.960 0.001 0.000 0.242 52 G HA3 0.352 4.313 3.960 0.001 0.000 0.242 52 G C -0.104 174.812 174.900 0.027 0.000 1.266 52 G CA -0.574 44.546 45.100 0.033 0.000 0.844 52 G HN 0.743 nan 8.290 nan 0.000 0.571 53 R N 0.939 121.460 120.500 0.035 0.000 2.294 53 R HA 0.292 4.633 4.340 0.001 0.000 0.319 53 R C -0.485 175.835 176.300 0.034 0.000 0.984 53 R CA -0.720 55.398 56.100 0.030 0.000 0.861 53 R CB 2.020 32.339 30.300 0.032 0.000 1.104 53 R HN 0.308 nan 8.270 nan 0.000 0.451 54 V N 4.833 124.761 119.914 0.023 0.000 2.403 54 V HA -0.039 4.082 4.120 0.001 0.000 0.265 54 V C 1.155 177.267 176.094 0.029 0.000 1.034 54 V CA 0.535 62.851 62.300 0.026 0.000 1.036 54 V CB 0.486 32.314 31.823 0.009 0.000 1.032 54 V HN 0.812 nan 8.190 nan 0.000 0.478 55 E N 2.833 123.058 120.200 0.041 0.000 2.170 55 E HA 0.039 4.390 4.350 0.001 0.000 0.191 55 E C 0.250 176.870 176.600 0.033 0.000 0.981 55 E CA 0.635 57.056 56.400 0.036 0.000 0.830 55 E CB 0.508 30.233 29.700 0.040 0.000 0.775 55 E HN 0.842 nan 8.360 nan 0.000 0.470 56 D N -1.168 119.256 120.400 0.041 0.000 2.706 56 D HA 0.213 4.854 4.640 0.001 0.000 0.225 56 D C -1.807 174.524 176.300 0.051 0.000 1.241 56 D CA -0.398 53.626 54.000 0.041 0.000 0.784 56 D CB 2.025 42.850 40.800 0.042 0.000 1.521 56 D HN -0.281 nan 8.370 nan 0.000 0.461 57 V N 1.584 121.526 119.914 0.047 0.000 2.577 57 V HA 0.930 5.051 4.120 0.001 0.000 0.303 57 V C -0.352 175.804 176.094 0.103 0.000 1.042 57 V CA -0.561 61.778 62.300 0.064 0.000 0.872 57 V CB 1.211 33.037 31.823 0.005 0.000 0.998 57 V HN 0.766 nan 8.190 nan 0.000 0.423 58 A N 3.191 126.103 122.820 0.154 0.000 2.435 58 A HA 0.771 5.092 4.320 0.001 0.000 0.304 58 A C -0.586 177.104 177.584 0.176 0.000 1.064 58 A CA -0.658 51.463 52.037 0.139 0.000 0.727 58 A CB 1.544 20.578 19.000 0.057 0.000 1.284 58 A HN 0.842 nan 8.150 nan 0.000 0.415 59 E N 2.316 122.560 120.200 0.073 0.000 2.180 59 E HA 0.369 4.720 4.350 0.001 0.000 0.283 59 E C -0.043 176.428 176.600 -0.214 0.000 1.061 59 E CA -0.372 55.894 56.400 -0.224 0.000 0.861 59 E CB 0.437 30.022 29.700 -0.191 0.000 1.056 59 E HN 0.644 nan 8.360 nan 0.000 0.407 60 L N 3.172 124.221 121.223 -0.291 0.000 2.062 60 L HA -0.002 4.338 4.340 0.001 0.000 0.202 60 L C 0.904 177.648 176.870 -0.209 0.000 1.079 60 L CA 0.891 55.594 54.840 -0.229 0.000 0.755 60 L CB -0.128 41.764 42.059 -0.278 0.000 0.913 60 L HN 0.575 nan 8.230 nan 0.000 0.445 61 Q N -1.299 118.350 119.800 -0.251 0.000 2.528 61 Q HA 0.391 4.732 4.340 0.001 0.000 0.289 61 Q C -2.542 173.305 176.000 -0.255 0.000 1.091 61 Q CA -2.234 53.451 55.803 -0.197 0.000 0.797 61 Q CB 1.236 29.889 28.738 -0.142 0.000 1.466 61 Q HN -0.140 nan 8.270 nan 0.000 0.436 62 P HA -0.022 nan 4.420 nan 0.000 0.260 62 P C 0.427 177.640 177.300 -0.145 0.000 1.185 62 P CA 1.471 64.478 63.100 -0.155 0.000 0.763 62 P CB 0.172 31.825 31.700 -0.078 0.000 0.776 63 G N 2.520 111.227 108.800 -0.156 0.000 2.195 63 G HA2 -0.199 3.761 3.960 0.001 0.000 0.246 63 G HA3 -0.199 3.761 3.960 0.001 0.000 0.246 63 G C 0.030 174.884 174.900 -0.077 0.000 0.984 63 G CA -0.462 44.609 45.100 -0.048 0.000 0.633 63 G HN 0.541 nan 8.290 nan 0.000 0.525 64 R N -0.235 120.094 120.500 -0.285 0.000 2.483 64 R HA 0.590 4.931 4.340 0.001 0.000 0.303 64 R C -1.383 174.664 176.300 -0.421 0.000 0.987 64 R CA -0.605 55.363 56.100 -0.220 0.000 0.881 64 R CB 0.991 31.188 30.300 -0.172 0.000 1.177 64 R HN 0.263 nan 8.270 nan 0.000 0.451 65 Y N 0.090 120.357 120.300 -0.055 0.000 2.468 65 Y HA 0.611 5.162 4.550 0.001 0.000 0.342 65 Y C 0.382 176.246 175.900 -0.060 0.000 1.021 65 Y CA -1.008 57.061 58.100 -0.052 0.000 1.079 65 Y CB 2.194 40.648 38.460 -0.009 0.000 1.226 65 Y HN 0.625 nan 8.280 nan 0.000 0.460 66 A N 2.486 125.353 122.820 0.078 0.000 2.274 66 A HA 0.698 5.019 4.320 0.001 0.000 0.309 66 A C -1.169 176.522 177.584 0.179 0.000 1.226 66 A CA -0.565 51.545 52.037 0.123 0.000 0.853 66 A CB 0.180 19.204 19.000 0.041 0.000 1.146 66 A HN 0.524 nan 8.150 nan 0.000 0.518 67 V N 4.008 124.055 119.914 0.222 0.000 2.409 67 V HA 0.395 4.516 4.120 0.001 0.000 0.291 67 V C 0.175 176.392 176.094 0.205 0.000 1.020 67 V CA -0.558 61.852 62.300 0.183 0.000 0.848 67 V CB 1.406 33.326 31.823 0.162 0.000 0.990 67 V HN 0.935 nan 8.190 nan 0.000 0.430 68 R N 5.009 125.591 120.500 0.138 0.000 2.229 68 R HA 0.616 4.957 4.340 0.001 0.000 0.328 68 R C -0.997 175.378 176.300 0.125 0.000 1.009 68 R CA -0.480 55.691 56.100 0.117 0.000 0.864 68 R CB 1.143 31.484 30.300 0.067 0.000 1.085 68 R HN 0.499 nan 8.270 nan 0.000 0.453 69 I N 1.980 122.652 120.570 0.168 0.000 2.433 69 I HA 0.283 4.454 4.170 0.001 0.000 0.292 69 I C 0.705 176.890 176.117 0.113 0.000 1.001 69 I CA -0.638 60.751 61.300 0.148 0.000 1.119 69 I CB 1.758 39.884 38.000 0.210 0.000 1.289 69 I HN 0.677 nan 8.210 nan 0.000 0.438 70 G N 7.205 116.052 108.800 0.078 0.000 2.350 70 G HA2 0.576 4.537 3.960 0.001 0.000 0.306 70 G HA3 0.576 4.537 3.960 0.001 0.000 0.306 70 G C -0.503 174.438 174.900 0.068 0.000 1.094 70 G CA -0.365 44.773 45.100 0.064 0.000 0.953 70 G HN 0.470 nan 8.290 nan 0.000 0.420 71 L N 2.369 123.635 121.223 0.073 0.000 2.295 71 L HA 0.533 4.873 4.340 0.001 0.000 0.285 71 L C 0.936 177.853 176.870 0.079 0.000 1.035 71 L CA -0.972 53.915 54.840 0.077 0.000 0.806 71 L CB 1.867 43.979 42.059 0.088 0.000 1.214 71 L HN 0.569 nan 8.230 nan 0.000 0.426 72 A N 2.478 125.346 122.820 0.079 0.000 2.548 72 A HA 0.333 4.654 4.320 0.001 0.000 0.247 72 A C 1.296 178.954 177.584 0.124 0.000 1.067 72 A CA 0.443 52.535 52.037 0.090 0.000 0.757 72 A CB 0.481 19.525 19.000 0.074 0.000 0.996 72 A HN 0.985 nan 8.150 nan 0.000 0.504 73 A N 3.058 125.977 122.820 0.166 0.000 2.024 73 A HA 0.105 4.426 4.320 0.001 0.000 0.220 73 A C 2.281 180.002 177.584 0.229 0.000 1.164 73 A CA 2.088 54.287 52.037 0.270 0.000 0.643 73 A CB -0.656 18.577 19.000 0.387 0.000 0.806 73 A HN 1.695 nan 8.150 nan 0.000 0.451 74 A N -0.226 122.680 122.820 0.143 0.000 2.019 74 A HA -0.073 4.248 4.320 0.001 0.000 0.219 74 A C 2.336 179.983 177.584 0.104 0.000 1.164 74 A CA 2.216 54.314 52.037 0.102 0.000 0.644 74 A CB -1.165 17.874 19.000 0.065 0.000 0.805 74 A HN 0.789 nan 8.150 nan 0.000 0.449 75 T N -3.441 111.180 114.554 0.111 0.000 3.023 75 T HA 0.397 4.748 4.350 0.001 0.000 0.266 75 T C 0.667 175.443 174.700 0.126 0.000 1.093 75 T CA 0.906 63.066 62.100 0.101 0.000 1.129 75 T CB -0.155 68.766 68.868 0.088 0.000 0.899 75 T HN 0.834 nan 8.240 nan 0.000 0.491 76 A N 2.436 125.361 122.820 0.175 0.000 2.763 76 A HA 0.704 5.025 4.320 0.001 0.000 0.325 76 A C -2.891 174.885 177.584 0.321 0.000 1.209 76 A CA -1.746 50.422 52.037 0.218 0.000 0.764 76 A CB 0.820 19.936 19.000 0.193 0.000 1.120 76 A HN 0.212 nan 8.150 nan 0.000 0.463 77 P HA 0.177 nan 4.420 nan 0.000 0.271 77 P C 0.410 177.881 177.300 0.284 0.000 1.238 77 P CA 0.031 63.247 63.100 0.193 0.000 0.794 77 P CB 0.644 32.411 31.700 0.112 0.000 0.959 78 A N 1.306 124.181 122.820 0.092 0.000 3.048 78 A HA 0.109 4.430 4.320 0.001 0.000 0.264 78 A C 0.277 177.917 177.584 0.094 0.000 1.796 78 A CA 0.539 52.538 52.037 -0.063 0.000 1.445 78 A CB -1.159 17.455 19.000 -0.645 0.000 1.074 78 A HN 0.327 nan 8.150 nan 0.000 0.621 79 E N 2.112 122.555 120.200 0.405 0.000 2.283 79 E HA 0.299 4.650 4.350 0.001 0.000 0.258 79 E C -2.509 174.262 176.600 0.286 0.000 0.893 79 E CA -1.950 54.639 56.400 0.316 0.000 0.798 79 E CB 1.900 31.706 29.700 0.177 0.000 1.242 79 E HN 0.171 nan 8.360 nan 0.000 0.414 80 P HA -0.134 nan 4.420 nan 0.000 0.214 80 P C 1.187 178.422 177.300 -0.108 0.000 1.163 80 P CA 1.945 64.832 63.100 -0.354 0.000 0.889 80 P CB 0.225 31.273 31.700 -1.087 0.000 0.790 81 G N -0.306 108.454 108.800 -0.066 0.000 2.446 81 G HA2 -0.323 3.638 3.960 0.001 0.000 0.217 81 G HA3 -0.323 3.638 3.960 0.001 0.000 0.217 81 G C 1.756 176.696 174.900 0.066 0.000 1.168 81 G CA 1.111 46.216 45.100 0.008 0.000 0.771 81 G HN 0.277 nan 8.290 nan 0.000 0.551 82 Q N -0.216 119.638 119.800 0.091 0.000 2.167 82 Q HA -0.001 4.340 4.340 0.001 0.000 0.202 82 Q C 2.305 178.391 176.000 0.144 0.000 0.970 82 Q CA 1.062 56.933 55.803 0.113 0.000 0.855 82 Q CB -0.445 28.364 28.738 0.120 0.000 0.911 82 Q HN 0.400 nan 8.270 nan 0.000 0.438 83 L N -0.444 120.892 121.223 0.187 0.000 2.027 83 L HA -0.072 4.269 4.340 0.001 0.000 0.206 83 L C 1.938 178.902 176.870 0.157 0.000 1.074 83 L CA 1.685 56.646 54.840 0.201 0.000 0.745 83 L CB -0.636 41.600 42.059 0.295 0.000 0.898 83 L HN 0.366 nan 8.230 nan 0.000 0.433 84 L N -0.386 120.930 121.223 0.155 0.000 2.046 84 L HA -0.237 4.104 4.340 0.001 0.000 0.208 84 L C 2.438 179.400 176.870 0.154 0.000 1.077 84 L CA 1.496 56.429 54.840 0.154 0.000 0.747 84 L CB -0.899 41.249 42.059 0.148 0.000 0.896 84 L HN 0.426 nan 8.230 nan 0.000 0.432 85 N N 0.310 119.083 118.700 0.123 0.000 2.021 85 N HA -0.245 4.496 4.740 0.001 0.000 0.198 85 N C 1.745 177.324 175.510 0.115 0.000 1.041 85 N CA 1.918 55.030 53.050 0.103 0.000 0.862 85 N CB -0.102 38.434 38.487 0.082 0.000 1.048 85 N HN 0.067 nan 8.380 nan 0.000 0.427 86 M N -0.013 119.660 119.600 0.122 0.000 2.319 86 M HA 0.035 4.516 4.480 0.001 0.000 0.265 86 M C 2.034 178.432 176.300 0.162 0.000 1.068 86 M CA 0.702 56.076 55.300 0.123 0.000 1.118 86 M CB -0.935 31.733 32.600 0.115 0.000 1.395 86 M HN 0.207 nan 8.290 nan 0.000 0.435 87 L N -2.562 118.771 121.223 0.182 0.000 2.109 87 L HA -0.121 4.220 4.340 0.001 0.000 0.207 87 L C 1.373 178.509 176.870 0.443 0.000 1.086 87 L CA 0.936 55.919 54.840 0.238 0.000 0.760 87 L CB -0.115 42.018 42.059 0.123 0.000 0.910 87 L HN 0.193 nan 8.230 nan 0.000 0.437 88 F N -1.187 118.840 119.950 0.129 0.000 3.110 88 F HA 0.284 4.812 4.527 0.001 0.000 0.342 88 F C 1.458 177.305 175.800 0.078 0.000 1.251 88 F CA -0.107 57.971 58.000 0.131 0.000 0.987 88 F CB -0.433 38.636 39.000 0.114 0.000 1.472 88 F HN -0.145 nan 8.300 nan 0.000 0.501 89 G N 1.194 110.039 108.800 0.075 0.000 2.628 89 G HA2 -0.362 3.599 3.960 0.001 0.000 0.217 89 G HA3 -0.362 3.599 3.960 0.001 0.000 0.217 89 G C 1.467 176.294 174.900 -0.122 0.000 1.240 89 G CA 1.616 46.710 45.100 -0.011 0.000 0.792 89 G HN 0.450 nan 8.290 nan 0.000 0.593 90 N N -0.110 118.524 118.700 -0.110 0.000 2.171 90 N HA -0.035 4.706 4.740 0.001 0.000 0.184 90 N C 2.392 177.759 175.510 -0.238 0.000 1.021 90 N CA 0.938 53.907 53.050 -0.134 0.000 0.854 90 N CB -0.008 38.431 38.487 -0.081 0.000 0.994 90 N HN 0.221 nan 8.380 nan 0.000 0.426 91 S N 0.075 115.582 115.700 -0.322 0.000 2.507 91 S HA -0.079 4.392 4.470 0.001 0.000 0.235 91 S C 1.959 176.100 174.600 -0.765 0.000 0.988 91 S CA 0.754 58.719 58.200 -0.392 0.000 0.944 91 S CB -0.186 62.898 63.200 -0.193 0.000 0.762 91 S HN 0.449 nan 8.310 nan 0.000 0.526 92 S N 1.413 116.433 115.700 -1.133 0.000 2.474 92 S HA 0.024 4.495 4.470 0.001 0.000 0.235 92 S C 1.528 175.914 174.600 -0.357 0.000 0.997 92 S CA 0.430 58.014 58.200 -1.025 0.000 0.949 92 S CB -0.402 62.396 63.200 -0.669 0.000 0.766 92 S HN 0.370 nan 8.310 nan 0.000 0.517 93 I N 1.052 121.462 120.570 -0.267 0.000 2.876 93 I HA 0.140 4.311 4.170 0.001 0.000 0.264 93 I C 0.984 177.048 176.117 -0.087 0.000 1.204 93 I CA 0.452 61.674 61.300 -0.130 0.000 1.485 93 I CB -1.506 36.434 38.000 -0.101 0.000 1.103 93 I HN 0.414 nan 8.210 nan 0.000 0.446 94 Q N 2.126 121.865 119.800 -0.103 0.000 2.259 94 Q HA 0.167 4.508 4.340 0.001 0.000 0.249 94 Q C -1.387 174.616 176.000 0.004 0.000 0.914 94 Q CA -1.225 54.553 55.803 -0.042 0.000 0.904 94 Q CB 1.128 29.842 28.738 -0.040 0.000 1.213 94 Q HN 0.038 nan 8.270 nan 0.000 0.428 95 P HA -0.035 nan 4.420 nan 0.000 0.251 95 P C -0.320 177.018 177.300 0.064 0.000 1.223 95 P CA 0.636 63.762 63.100 0.044 0.000 0.796 95 P CB 0.477 32.195 31.700 0.031 0.000 1.068 96 D N -0.694 119.746 120.400 0.067 0.000 2.363 96 D HA 0.114 4.755 4.640 0.001 0.000 0.214 96 D C 0.473 176.843 176.300 0.118 0.000 1.093 96 D CA -0.465 53.583 54.000 0.080 0.000 0.837 96 D CB -0.004 40.833 40.800 0.061 0.000 0.948 96 D HN 0.225 nan 8.370 nan 0.000 0.507 97 I N -0.161 120.504 120.570 0.158 0.000 2.730 97 I HA 0.664 4.834 4.170 0.001 0.000 0.298 97 I C -1.781 174.525 176.117 0.315 0.000 1.089 97 I CA -1.040 60.402 61.300 0.237 0.000 1.041 97 I CB 2.098 40.254 38.000 0.260 0.000 1.235 97 I HN -0.005 nan 8.210 nan 0.000 0.423 98 A N 6.202 129.167 122.820 0.242 0.000 2.449 98 A HA 0.646 4.966 4.320 0.001 0.000 0.302 98 A C -1.755 175.712 177.584 -0.195 0.000 1.048 98 A CA -0.547 51.515 52.037 0.042 0.000 0.708 98 A CB 1.663 20.653 19.000 -0.016 0.000 1.274 98 A HN 0.648 nan 8.150 nan 0.000 0.410 99 L N 2.426 123.220 121.223 -0.715 0.000 2.278 99 L HA 0.651 4.992 4.340 0.001 0.000 0.287 99 L C 0.841 177.330 176.870 -0.635 0.000 1.072 99 L CA 0.811 55.165 54.840 -0.809 0.000 0.819 99 L CB 0.965 42.337 42.059 -1.145 0.000 1.176 99 L HN 0.888 nan 8.230 nan 0.000 0.435 100 A N 3.396 125.837 122.820 -0.632 0.000 1.993 100 A HA 0.300 4.621 4.320 0.001 0.000 0.207 100 A C 0.373 177.679 177.584 -0.463 0.000 1.224 100 A CA 0.403 52.069 52.037 -0.617 0.000 0.749 100 A CB -0.030 18.367 19.000 -1.005 0.000 0.884 100 A HN 0.683 nan 8.150 nan 0.000 0.467 101 D N -2.472 117.671 120.400 -0.429 0.000 2.622 101 D HA 0.522 5.163 4.640 0.001 0.000 0.255 101 D C -1.888 174.227 176.300 -0.309 0.000 1.246 101 D CA -0.100 53.706 54.000 -0.323 0.000 0.795 101 D CB 2.233 42.891 40.800 -0.236 0.000 1.369 101 D HN 0.002 nan 8.370 nan 0.000 0.425 102 V N 1.440 121.213 119.914 -0.235 0.000 2.668 102 V HA 0.357 4.478 4.120 0.001 0.000 0.304 102 V C -0.783 175.243 176.094 -0.113 0.000 1.071 102 V CA -0.755 61.431 62.300 -0.189 0.000 0.894 102 V CB 1.968 33.674 31.823 -0.195 0.000 1.008 102 V HN 0.415 nan 8.190 nan 0.000 0.425 103 E N 4.996 125.146 120.200 -0.084 0.000 2.055 103 E HA 0.544 4.894 4.350 0.001 0.000 0.274 103 E C -1.107 175.462 176.600 -0.052 0.000 0.949 103 E CA -0.372 56.007 56.400 -0.036 0.000 0.775 103 E CB 1.655 31.343 29.700 -0.021 0.000 1.097 103 E HN 0.493 nan 8.360 nan 0.000 0.404 104 L N 4.649 125.846 121.223 -0.043 0.000 2.307 104 L HA 0.403 4.744 4.340 0.001 0.000 0.282 104 L C -2.041 174.821 176.870 -0.015 0.000 1.051 104 L CA -2.282 52.491 54.840 -0.111 0.000 0.804 104 L CB 0.583 42.559 42.059 -0.138 0.000 1.197 104 L HN 0.244 nan 8.230 nan 0.000 0.431 105 P HA -0.053 nan 4.420 nan 0.000 0.264 105 P C 0.316 177.632 177.300 0.027 0.000 1.179 105 P CA 0.093 63.249 63.100 0.092 0.000 0.763 105 P CB 0.801 32.618 31.700 0.195 0.000 0.806 106 A N 3.292 126.121 122.820 0.016 0.000 1.986 106 A HA -0.264 4.057 4.320 0.001 0.000 0.220 106 A C 1.870 179.434 177.584 -0.033 0.000 1.171 106 A CA 2.247 54.270 52.037 -0.023 0.000 0.640 106 A CB -1.646 17.351 19.000 -0.005 0.000 0.811 106 A HN 0.848 nan 8.150 nan 0.000 0.451 107 H N -3.410 115.646 119.070 -0.023 0.000 2.456 107 H HA -0.124 4.433 4.556 0.001 0.000 0.296 107 H C 1.587 176.793 175.328 -0.203 0.000 1.079 107 H CA 1.725 57.695 56.048 -0.130 0.000 1.322 107 H CB -0.624 29.025 29.762 -0.188 0.000 1.388 107 H HN 0.533 nan 8.280 nan 0.000 0.538 108 Y N 0.218 120.201 120.300 -0.528 0.000 2.163 108 Y HA -0.070 4.481 4.550 0.001 0.000 0.288 108 Y C 2.143 177.969 175.900 -0.123 0.000 1.136 108 Y CA 0.813 58.709 58.100 -0.339 0.000 1.147 108 Y CB -0.232 38.117 38.460 -0.184 0.000 0.987 108 Y HN 0.192 nan 8.280 nan 0.000 0.509 109 L N -0.636 120.603 121.223 0.028 0.000 2.083 109 L HA -0.214 4.127 4.340 0.001 0.000 0.209 109 L C 2.328 179.188 176.870 -0.015 0.000 1.083 109 L CA 1.993 56.803 54.840 -0.051 0.000 0.752 109 L CB -1.286 40.592 42.059 -0.302 0.000 0.899 109 L HN 0.175 nan 8.230 nan 0.000 0.433 110 T N -0.815 113.712 114.554 -0.044 0.000 2.777 110 T HA -0.127 4.224 4.350 0.001 0.000 0.266 110 T C 1.978 176.667 174.700 -0.019 0.000 1.040 110 T CA 1.195 63.280 62.100 -0.026 0.000 1.141 110 T CB -0.314 68.537 68.868 -0.027 0.000 0.868 110 T HN 0.407 nan 8.240 nan 0.000 0.444 111 A N 0.966 123.729 122.820 -0.094 0.000 1.873 111 A HA 0.042 4.362 4.320 0.001 0.000 0.215 111 A C 1.935 179.489 177.584 -0.050 0.000 1.186 111 A CA 1.250 53.196 52.037 -0.152 0.000 0.616 111 A CB -0.876 17.916 19.000 -0.347 0.000 0.823 111 A HN 0.427 nan 8.150 nan 0.000 0.442 112 F N -0.818 119.207 119.950 0.125 0.000 2.163 112 F HA 0.221 4.748 4.527 0.001 0.000 0.297 112 F C 2.358 178.309 175.800 0.250 0.000 1.094 112 F CA 1.072 59.180 58.000 0.179 0.000 1.290 112 F CB -0.710 38.365 39.000 0.125 0.000 1.017 112 F HN 0.426 nan 8.300 nan 0.000 0.483 113 G N -0.884 108.100 108.800 0.306 0.000 2.241 113 G HA2 -0.018 3.943 3.960 0.001 0.000 0.244 113 G HA3 -0.018 3.943 3.960 0.001 0.000 0.244 113 G C 0.969 175.977 174.900 0.179 0.000 0.998 113 G CA 0.243 45.461 45.100 0.198 0.000 0.621 113 G HN 1.130 nan 8.290 nan 0.000 0.519 114 G N 0.015 108.954 108.800 0.232 0.000 2.692 114 G HA2 0.064 4.025 3.960 0.001 0.000 0.248 114 G HA3 0.064 4.025 3.960 0.001 0.000 0.248 114 G C -1.960 173.045 174.900 0.174 0.000 1.340 114 G CA 0.269 45.491 45.100 0.203 0.000 0.896 114 G HN 1.033 nan 8.290 nan 0.000 0.570 115 P HA 0.267 nan 4.420 nan 0.000 0.271 115 P C 0.683 178.038 177.300 0.092 0.000 1.226 115 P CA -0.227 62.948 63.100 0.125 0.000 0.765 115 P CB 0.715 32.487 31.700 0.121 0.000 0.835 116 R N 2.629 123.171 120.500 0.069 0.000 2.153 116 R HA 0.038 4.378 4.340 0.001 0.000 0.218 116 R C 1.313 177.640 176.300 0.045 0.000 1.072 116 R CA 0.793 56.922 56.100 0.049 0.000 0.990 116 R CB -1.165 29.151 30.300 0.026 0.000 0.889 116 R HN 0.304 nan 8.270 nan 0.000 0.452 117 V N -0.580 119.364 119.914 0.050 0.000 2.743 117 V HA 0.286 4.406 4.120 0.001 0.000 0.237 117 V C 1.125 177.252 176.094 0.054 0.000 1.113 117 V CA 0.947 63.276 62.300 0.047 0.000 1.141 117 V CB -0.600 31.250 31.823 0.045 0.000 0.873 117 V HN 0.539 nan 8.190 nan 0.000 0.486 118 G N 0.297 109.136 108.800 0.066 0.000 2.855 118 G HA2 -0.211 3.750 3.960 0.001 0.000 0.352 118 G HA3 -0.211 3.750 3.960 0.001 0.000 0.352 118 G C 0.244 175.181 174.900 0.062 0.000 1.415 118 G CA 0.068 45.210 45.100 0.070 0.000 0.871 118 G HN 0.501 nan 8.290 nan 0.000 0.543 119 L N 0.289 121.549 121.223 0.062 0.000 2.012 119 L HA 0.167 4.508 4.340 0.001 0.000 0.210 119 L C 3.124 180.024 176.870 0.049 0.000 1.073 119 L CA 3.535 58.409 54.840 0.055 0.000 0.748 119 L CB -1.096 40.996 42.059 0.054 0.000 0.891 119 L HN 1.689 nan 8.230 nan 0.000 0.431 120 A N -0.467 122.381 122.820 0.047 0.000 1.902 120 A HA -0.047 4.274 4.320 0.001 0.000 0.217 120 A C 2.343 179.951 177.584 0.040 0.000 1.181 120 A CA 1.590 53.653 52.037 0.042 0.000 0.623 120 A CB -1.614 17.410 19.000 0.040 0.000 0.818 120 A HN 0.559 nan 8.150 nan 0.000 0.443 121 G N -0.180 108.645 108.800 0.042 0.000 2.402 121 G HA2 -0.130 3.831 3.960 0.001 0.000 0.216 121 G HA3 -0.130 3.831 3.960 0.001 0.000 0.216 121 G C 1.476 176.400 174.900 0.040 0.000 1.162 121 G CA 1.136 46.259 45.100 0.039 0.000 0.777 121 G HN 0.504 nan 8.290 nan 0.000 0.539 122 I N 0.601 121.198 120.570 0.045 0.000 2.226 122 I HA -0.052 4.119 4.170 0.001 0.000 0.245 122 I C 2.700 178.843 176.117 0.042 0.000 1.100 122 I CA 1.077 62.404 61.300 0.045 0.000 1.374 122 I CB -0.277 37.753 38.000 0.049 0.000 1.057 122 I HN 0.040 nan 8.210 nan 0.000 0.413 123 R N -0.338 120.187 120.500 0.042 0.000 2.083 123 R HA -0.167 4.174 4.340 0.001 0.000 0.237 123 R C 2.192 178.514 176.300 0.036 0.000 1.137 123 R CA 2.245 58.369 56.100 0.040 0.000 0.951 123 R CB -0.959 29.365 30.300 0.039 0.000 0.851 123 R HN 0.409 nan 8.270 nan 0.000 0.434 124 T N 1.605 116.180 114.554 0.034 0.000 2.708 124 T HA -0.095 4.255 4.350 0.001 0.000 0.266 124 T C 1.885 176.604 174.700 0.031 0.000 1.037 124 T CA 1.072 63.190 62.100 0.031 0.000 1.146 124 T CB -0.153 68.733 68.868 0.029 0.000 0.865 124 T HN 0.141 nan 8.240 nan 0.000 0.435 125 L N 0.444 121.687 121.223 0.033 0.000 2.201 125 L HA -0.064 4.277 4.340 0.001 0.000 0.212 125 L C 2.681 179.572 176.870 0.035 0.000 1.105 125 L CA 1.017 55.877 54.840 0.034 0.000 0.775 125 L CB -0.535 41.546 42.059 0.036 0.000 0.913 125 L HN 0.274 nan 8.230 nan 0.000 0.440 126 T N -1.470 113.106 114.554 0.036 0.000 3.040 126 T HA 0.143 4.493 4.350 0.001 0.000 0.252 126 T C 1.317 176.037 174.700 0.034 0.000 1.064 126 T CA 0.873 62.995 62.100 0.038 0.000 1.110 126 T CB 0.419 69.312 68.868 0.041 0.000 0.921 126 T HN 0.545 nan 8.240 nan 0.000 0.480 127 G N 1.400 110.220 108.800 0.033 0.000 2.141 127 G HA2 -0.111 3.850 3.960 0.001 0.000 0.242 127 G HA3 -0.111 3.850 3.960 0.001 0.000 0.242 127 G C 0.222 175.142 174.900 0.032 0.000 0.982 127 G CA -0.077 45.041 45.100 0.030 0.000 0.662 127 G HN 0.828 nan 8.290 nan 0.000 0.527 128 A N 0.237 123.079 122.820 0.036 0.000 2.650 128 A HA 0.679 5.000 4.320 0.001 0.000 0.320 128 A C 1.237 178.844 177.584 0.038 0.000 1.466 128 A CA 0.691 52.752 52.037 0.039 0.000 1.099 128 A CB 0.175 19.201 19.000 0.044 0.000 1.136 128 A HN 0.516 nan 8.150 nan 0.000 0.532 129 Q N 1.133 120.954 119.800 0.035 0.000 2.046 129 Q HA -0.149 4.192 4.340 0.001 0.000 0.200 129 Q C 1.884 177.907 176.000 0.038 0.000 0.975 129 Q CA 2.087 57.910 55.803 0.034 0.000 0.836 129 Q CB 0.011 28.766 28.738 0.029 0.000 0.896 129 Q HN 0.941 nan 8.270 nan 0.000 0.428 130 S N -0.975 114.750 115.700 0.042 0.000 2.692 130 S HA 0.097 4.568 4.470 0.001 0.000 0.269 130 S C 0.510 175.147 174.600 0.062 0.000 1.080 130 S CA -0.707 57.523 58.200 0.049 0.000 1.058 130 S CB 0.033 63.260 63.200 0.045 0.000 0.982 130 S HN 0.270 nan 8.310 nan 0.000 0.534 131 R N 1.857 122.394 120.500 0.062 0.000 2.827 131 R HA 0.675 5.016 4.340 0.001 0.000 0.269 131 R C 0.504 176.843 176.300 0.064 0.000 1.048 131 R CA 0.049 56.193 56.100 0.074 0.000 1.173 131 R CB -0.079 30.259 30.300 0.064 0.000 1.070 131 R HN 0.250 nan 8.270 nan 0.000 0.498 132 A N 1.676 124.531 122.820 0.059 0.000 2.386 132 A HA 0.336 4.657 4.320 0.001 0.000 0.246 132 A C -0.251 177.361 177.584 0.047 0.000 1.089 132 A CA -0.457 51.604 52.037 0.040 0.000 0.790 132 A CB 0.175 19.179 19.000 0.006 0.000 1.042 132 A HN 0.494 nan 8.150 nan 0.000 0.497 133 L N -0.163 121.090 121.223 0.050 0.000 2.335 133 L HA 0.694 5.035 4.340 0.001 0.000 0.268 133 L C 0.917 177.843 176.870 0.092 0.000 1.016 133 L CA 0.140 55.018 54.840 0.063 0.000 0.805 133 L CB 1.826 43.916 42.059 0.052 0.000 1.311 133 L HN 0.885 nan 8.230 nan 0.000 0.456 134 T N -1.566 113.053 114.554 0.109 0.000 2.900 134 T HA 0.944 5.295 4.350 0.001 0.000 0.295 134 T C -0.850 173.887 174.700 0.061 0.000 1.044 134 T CA -0.588 61.602 62.100 0.150 0.000 0.995 134 T CB 1.893 70.912 68.868 0.251 0.000 1.072 134 T HN 0.860 nan 8.240 nan 0.000 0.473 135 A N 1.332 124.155 122.820 0.005 0.000 2.515 135 A HA 0.938 5.259 4.320 0.001 0.000 0.296 135 A C -0.399 177.133 177.584 -0.087 0.000 1.094 135 A CA -0.842 51.181 52.037 -0.024 0.000 0.718 135 A CB 1.898 20.890 19.000 -0.013 0.000 1.307 135 A HN 1.160 nan 8.150 nan 0.000 0.408 136 S N -1.164 114.501 115.700 -0.057 0.000 2.607 136 S HA 0.807 5.278 4.470 0.001 0.000 0.273 136 S C -0.776 173.813 174.600 -0.018 0.000 1.148 136 S CA 0.209 58.363 58.200 -0.076 0.000 0.833 136 S CB 1.675 64.814 63.200 -0.101 0.000 1.130 136 S HN 2.118 nan 8.310 nan 0.000 0.470 137 A N 2.225 125.035 122.820 -0.017 0.000 2.340 137 A HA 0.778 5.098 4.320 0.001 0.000 0.331 137 A C -1.009 176.584 177.584 0.015 0.000 1.140 137 A CA -0.686 51.364 52.037 0.020 0.000 0.801 137 A CB 0.607 19.625 19.000 0.030 0.000 1.234 137 A HN 0.783 nan 8.150 nan 0.000 0.469 138 L N 2.003 123.249 121.223 0.039 0.000 2.278 138 L HA 0.414 4.755 4.340 0.001 0.000 0.287 138 L C 0.047 176.922 176.870 0.007 0.000 1.072 138 L CA 0.168 55.021 54.840 0.021 0.000 0.819 138 L CB 0.348 42.432 42.059 0.043 0.000 1.176 138 L HN 0.740 nan 8.230 nan 0.000 0.435 139 K N 3.836 124.228 120.400 -0.014 0.000 2.555 139 K HA 0.572 4.893 4.320 0.001 0.000 0.279 139 K C -2.631 173.943 176.600 -0.043 0.000 0.986 139 K CA -1.549 54.721 56.287 -0.028 0.000 0.880 139 K CB 2.022 34.510 32.500 -0.020 0.000 1.474 139 K HN 0.308 nan 8.250 nan 0.000 0.433 140 P HA 0.095 nan 4.420 nan 0.000 0.281 140 P C -1.087 176.146 177.300 -0.112 0.000 1.249 140 P CA -0.611 62.443 63.100 -0.076 0.000 0.810 140 P CB 0.866 32.514 31.700 -0.086 0.000 1.008 141 Q N 0.058 119.789 119.800 -0.115 0.000 2.349 141 Q HA 0.257 4.598 4.340 0.001 0.000 0.287 141 Q C 0.863 176.600 176.000 -0.438 0.000 1.044 141 Q CA 1.438 57.141 55.803 -0.167 0.000 0.918 141 Q CB -0.176 28.520 28.738 -0.070 0.000 1.242 141 Q HN 0.892 nan 8.270 nan 0.000 0.405 142 G N 2.656 110.932 108.800 -0.874 0.000 2.231 142 G HA2 -0.210 3.751 3.960 0.001 0.000 0.206 142 G HA3 -0.210 3.751 3.960 0.001 0.000 0.206 142 G C -0.064 174.487 174.900 -0.582 0.000 0.996 142 G CA -0.107 44.222 45.100 -1.285 0.000 0.645 142 G HN 0.530 nan 8.290 nan 0.000 0.498 143 L N 2.236 123.274 121.223 -0.308 0.000 2.453 143 L HA 0.532 4.873 4.340 0.001 0.000 0.261 143 L C 1.635 178.474 176.870 -0.051 0.000 1.179 143 L CA 0.067 54.823 54.840 -0.140 0.000 0.813 143 L CB 1.109 43.112 42.059 -0.094 0.000 1.110 143 L HN 0.472 nan 8.230 nan 0.000 0.466 144 S N 1.119 116.808 115.700 -0.019 0.000 2.593 144 S HA 0.202 4.673 4.470 0.001 0.000 0.269 144 S C -1.901 172.705 174.600 0.009 0.000 1.334 144 S CA -1.089 57.124 58.200 0.021 0.000 1.015 144 S CB 0.890 64.094 63.200 0.007 0.000 0.912 144 S HN 0.407 nan 8.310 nan 0.000 0.541 145 P HA -0.106 nan 4.420 nan 0.000 0.216 145 P C 1.495 178.772 177.300 -0.039 0.000 1.150 145 P CA 2.011 65.103 63.100 -0.013 0.000 0.843 145 P CB -0.235 31.456 31.700 -0.015 0.000 0.787 146 A N -0.211 122.589 122.820 -0.034 0.000 1.898 146 A HA -0.039 4.282 4.320 0.001 0.000 0.216 146 A C 2.315 179.870 177.584 -0.049 0.000 1.181 146 A CA 1.907 53.917 52.037 -0.046 0.000 0.620 146 A CB -1.521 17.456 19.000 -0.039 0.000 0.819 146 A HN 0.192 nan 8.150 nan 0.000 0.442 147 A N -0.301 122.495 122.820 -0.040 0.000 1.930 147 A HA 0.030 4.351 4.320 0.001 0.000 0.217 147 A C 2.148 179.705 177.584 -0.045 0.000 1.175 147 A CA 1.354 53.367 52.037 -0.041 0.000 0.627 147 A CB -0.546 18.430 19.000 -0.040 0.000 0.815 147 A HN 0.463 nan 8.150 nan 0.000 0.443 148 L N -0.758 120.437 121.223 -0.047 0.000 2.027 148 L HA -0.183 4.158 4.340 0.001 0.000 0.206 148 L C 3.125 179.947 176.870 -0.080 0.000 1.074 148 L CA 1.080 55.887 54.840 -0.054 0.000 0.745 148 L CB -0.643 41.391 42.059 -0.042 0.000 0.898 148 L HN 0.415 nan 8.230 nan 0.000 0.433 149 A N -0.582 122.183 122.820 -0.093 0.000 1.917 149 A HA -0.294 4.027 4.320 0.001 0.000 0.219 149 A C 2.560 180.105 177.584 -0.065 0.000 1.182 149 A CA 2.335 54.305 52.037 -0.111 0.000 0.633 149 A CB -0.848 18.088 19.000 -0.107 0.000 0.819 149 A HN 0.418 nan 8.150 nan 0.000 0.448 150 S N -0.696 114.974 115.700 -0.050 0.000 2.368 150 S HA -0.118 4.352 4.470 0.001 0.000 0.225 150 S C 1.912 176.522 174.600 0.017 0.000 1.030 150 S CA 1.378 59.567 58.200 -0.018 0.000 0.999 150 S CB -0.430 62.751 63.200 -0.032 0.000 0.844 150 S HN 0.363 nan 8.310 nan 0.000 0.459 151 I N 2.312 122.873 120.570 -0.014 0.000 2.179 151 I HA -0.091 4.080 4.170 0.001 0.000 0.242 151 I C 2.947 179.054 176.117 -0.018 0.000 1.088 151 I CA 1.346 62.636 61.300 -0.017 0.000 1.357 151 I CB -1.998 35.983 38.000 -0.031 0.000 1.051 151 I HN 0.400 nan 8.210 nan 0.000 0.409 152 A N -0.032 122.763 122.820 -0.042 0.000 1.917 152 A HA -0.308 4.013 4.320 0.001 0.000 0.219 152 A C 2.296 179.868 177.584 -0.019 0.000 1.182 152 A CA 2.270 54.269 52.037 -0.064 0.000 0.633 152 A CB -1.123 17.778 19.000 -0.165 0.000 0.819 152 A HN 0.549 nan 8.150 nan 0.000 0.448 153 H N -0.326 118.695 119.070 -0.081 0.000 2.321 153 H HA -0.109 4.447 4.556 0.001 0.000 0.300 153 H C 2.221 177.525 175.328 -0.040 0.000 1.087 153 H CA 2.235 58.248 56.048 -0.059 0.000 1.319 153 H CB -0.146 29.583 29.762 -0.055 0.000 1.379 153 H HN 0.604 nan 8.280 nan 0.000 0.501 154 Q N -0.160 119.641 119.800 0.001 0.000 2.084 154 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 154 Q C 2.567 178.525 176.000 -0.070 0.000 0.978 154 Q CA 1.583 57.360 55.803 -0.044 0.000 0.844 154 Q CB -0.072 28.667 28.738 0.000 0.000 0.898 154 Q HN 0.477 nan 8.270 nan 0.000 0.426 155 L N 0.302 121.493 121.223 -0.054 0.000 1.989 155 L HA -0.207 4.134 4.340 0.001 0.000 0.211 155 L C 2.592 179.426 176.870 -0.059 0.000 1.071 155 L CA 1.177 55.986 54.840 -0.051 0.000 0.749 155 L CB -0.718 41.316 42.059 -0.042 0.000 0.890 155 L HN 0.210 nan 8.230 nan 0.000 0.431 156 A N -0.370 122.402 122.820 -0.080 0.000 1.933 156 A HA -0.200 4.121 4.320 0.001 0.000 0.218 156 A C 2.169 179.687 177.584 -0.110 0.000 1.175 156 A CA 1.377 53.366 52.037 -0.081 0.000 0.628 156 A CB -0.643 18.306 19.000 -0.085 0.000 0.814 156 A HN 0.291 nan 8.150 nan 0.000 0.444 157 L N -0.130 120.984 121.223 -0.182 0.000 2.265 157 L HA -0.058 4.283 4.340 0.001 0.000 0.215 157 L C 2.291 179.113 176.870 -0.080 0.000 1.117 157 L CA 1.706 56.444 54.840 -0.170 0.000 0.782 157 L CB -0.917 41.005 42.059 -0.229 0.000 0.914 157 L HN 0.369 nan 8.230 nan 0.000 0.441 158 G N -2.341 106.427 108.800 -0.054 0.000 2.985 158 G HA2 0.295 4.256 3.960 0.001 0.000 0.209 158 G HA3 0.295 4.256 3.960 0.001 0.000 0.209 158 G C 1.162 176.067 174.900 0.008 0.000 1.165 158 G CA 0.439 45.531 45.100 -0.014 0.000 0.776 158 G HN 0.622 nan 8.290 nan 0.000 0.541 159 G N -0.878 107.921 108.800 -0.002 0.000 2.141 159 G HA2 -0.236 3.724 3.960 0.001 0.000 0.231 159 G HA3 -0.236 3.724 3.960 0.001 0.000 0.231 159 G C 0.297 175.218 174.900 0.036 0.000 0.984 159 G CA -0.033 45.077 45.100 0.016 0.000 0.660 159 G HN 0.706 nan 8.290 nan 0.000 0.525 160 V N 1.496 121.428 119.914 0.030 0.000 2.617 160 V HA 0.084 4.204 4.120 0.001 0.000 0.304 160 V C 1.580 177.697 176.094 0.038 0.000 1.040 160 V CA 0.818 63.141 62.300 0.039 0.000 1.149 160 V CB 0.882 32.709 31.823 0.007 0.000 0.914 160 V HN 0.347 nan 8.190 nan 0.000 0.487 161 D N 2.541 122.971 120.400 0.051 0.000 2.144 161 D HA -0.001 4.640 4.640 0.001 0.000 0.200 161 D C 0.292 176.622 176.300 0.050 0.000 0.978 161 D CA 1.199 55.229 54.000 0.049 0.000 0.833 161 D CB 0.319 41.151 40.800 0.053 0.000 0.961 161 D HN 0.290 nan 8.370 nan 0.000 0.470 162 L N 0.694 121.946 121.223 0.048 0.000 2.464 162 L HA 0.388 4.729 4.340 0.001 0.000 0.266 162 L C -1.454 175.454 176.870 0.064 0.000 0.965 162 L CA -0.606 54.270 54.840 0.060 0.000 0.833 162 L CB 2.070 44.161 42.059 0.053 0.000 1.296 162 L HN -0.196 nan 8.230 nan 0.000 0.405 163 I N 5.185 125.821 120.570 0.111 0.000 2.362 163 I HA 0.407 4.578 4.170 0.001 0.000 0.289 163 I C -0.300 175.947 176.117 0.217 0.000 0.994 163 I CA -0.715 60.672 61.300 0.146 0.000 1.158 163 I CB 1.393 39.486 38.000 0.155 0.000 1.315 163 I HN 0.613 nan 8.210 nan 0.000 0.451 164 K N 4.066 124.551 120.400 0.142 0.000 2.208 164 K HA 0.509 4.829 4.320 0.001 0.000 0.247 164 K C -0.956 175.730 176.600 0.143 0.000 0.953 164 K CA -0.931 55.419 56.287 0.106 0.000 0.837 164 K CB 1.874 34.413 32.500 0.064 0.000 1.131 164 K HN 0.225 nan 8.250 nan 0.000 0.431 165 D N 1.806 122.277 120.400 0.118 0.000 2.423 165 D HA -0.043 4.598 4.640 0.001 0.000 0.238 165 D C -0.445 175.891 176.300 0.059 0.000 1.142 165 D CA 0.310 54.380 54.000 0.117 0.000 0.884 165 D CB 0.694 41.547 40.800 0.088 0.000 1.199 165 D HN 0.635 nan 8.370 nan 0.000 0.438 166 D N -0.501 119.924 120.400 0.041 0.000 2.506 166 D HA -0.121 4.520 4.640 0.001 0.000 0.234 166 D C 1.368 177.626 176.300 -0.069 0.000 1.143 166 D CA 0.271 54.272 54.000 0.001 0.000 0.871 166 D CB 0.494 41.280 40.800 -0.024 0.000 1.190 166 D HN 0.527 nan 8.370 nan 0.000 0.459 167 H N 1.171 120.132 119.070 -0.181 0.000 2.521 167 H HA 0.062 4.619 4.556 0.001 0.000 0.286 167 H C 1.729 176.958 175.328 -0.165 0.000 1.034 167 H CA 1.084 56.913 56.048 -0.364 0.000 1.278 167 H CB 0.068 29.197 29.762 -1.054 0.000 1.386 167 H HN 0.374 nan 8.280 nan 0.000 0.567 168 G N 0.714 109.048 108.800 -0.777 0.000 2.623 168 G HA2 0.040 4.001 3.960 0.001 0.000 0.214 168 G HA3 0.040 4.001 3.960 0.001 0.000 0.214 168 G C 0.430 175.240 174.900 -0.151 0.000 1.138 168 G CA -0.224 44.567 45.100 -0.515 0.000 0.794 168 G HN 0.318 nan 8.290 nan 0.000 0.535 169 L N 1.049 122.228 121.223 -0.074 0.000 2.360 169 L HA 0.505 4.846 4.340 0.001 0.000 0.276 169 L C 0.886 177.792 176.870 0.060 0.000 1.121 169 L CA -0.351 54.520 54.840 0.052 0.000 0.845 169 L CB 1.521 43.632 42.059 0.087 0.000 1.143 169 L HN 0.188 nan 8.230 nan 0.000 0.452 170 A N 2.521 125.383 122.820 0.070 0.000 2.218 170 A HA 0.278 4.599 4.320 0.001 0.000 0.198 170 A C 0.044 177.689 177.584 0.103 0.000 1.857 170 A CA -0.002 52.076 52.037 0.069 0.000 1.620 170 A CB 0.220 19.224 19.000 0.007 0.000 1.424 170 A HN 0.550 nan 8.150 nan 0.000 0.562 171 D N -0.072 120.339 120.400 0.017 0.000 2.819 171 D HA 0.352 4.992 4.640 0.001 0.000 0.326 171 D C -0.581 175.658 176.300 -0.103 0.000 1.408 171 D CA -0.170 53.839 54.000 0.015 0.000 0.811 171 D CB 0.011 40.822 40.800 0.018 0.000 1.148 171 D HN 0.321 nan 8.370 nan 0.000 0.457 172 Q N -0.043 119.615 119.800 -0.236 0.000 2.454 172 Q HA 0.467 4.808 4.340 0.001 0.000 0.247 172 Q C 1.456 177.164 176.000 -0.487 0.000 1.028 172 Q CA 0.326 55.819 55.803 -0.518 0.000 0.910 172 Q CB 0.892 28.937 28.738 -1.156 0.000 1.276 172 Q HN 0.150 nan 8.270 nan 0.000 0.489 173 A N 1.578 124.134 122.820 -0.439 0.000 1.908 173 A HA -0.206 4.115 4.320 0.001 0.000 0.218 173 A C 1.503 179.002 177.584 -0.141 0.000 1.181 173 A CA 1.968 53.872 52.037 -0.222 0.000 0.627 173 A CB -0.915 18.006 19.000 -0.132 0.000 0.818 173 A HN 0.822 nan 8.150 nan 0.000 0.445 174 F N 0.312 120.264 119.950 0.004 0.000 2.546 174 F HA 0.188 4.715 4.527 0.001 0.000 0.298 174 F C 0.770 176.569 175.800 -0.003 0.000 1.120 174 F CA 0.297 58.296 58.000 -0.001 0.000 1.456 174 F CB -0.921 38.076 39.000 -0.005 0.000 1.088 174 F HN 0.292 nan 8.300 nan 0.000 0.572 175 S N -1.841 113.990 115.700 0.219 0.000 2.849 175 S HA 0.370 4.840 4.470 0.001 0.000 0.141 175 S C -3.138 171.502 174.600 0.066 0.000 1.109 175 S CA -1.145 57.163 58.200 0.180 0.000 1.106 175 S CB 0.045 63.415 63.200 0.283 0.000 1.637 175 S HN -0.125 nan 8.310 nan 0.000 0.457 176 P HA 0.133 nan 4.420 nan 0.000 0.266 176 P C 0.843 178.188 177.300 0.075 0.000 1.193 176 P CA -0.380 62.739 63.100 0.031 0.000 0.770 176 P CB 0.222 31.936 31.700 0.024 0.000 0.836 177 F N 3.664 123.613 119.950 -0.001 0.000 2.065 177 F HA -0.319 4.209 4.527 0.001 0.000 0.298 177 F C 2.147 177.967 175.800 0.034 0.000 1.112 177 F CA 2.509 60.521 58.000 0.020 0.000 1.212 177 F CB -0.788 38.215 39.000 0.005 0.000 0.975 177 F HN 0.354 nan 8.300 nan 0.000 0.476 178 A N -0.265 122.641 122.820 0.144 0.000 1.877 178 A HA -0.204 4.117 4.320 0.001 0.000 0.216 178 A C 1.973 179.525 177.584 -0.052 0.000 1.186 178 A CA 1.943 54.012 52.037 0.053 0.000 0.620 178 A CB -0.843 18.223 19.000 0.110 0.000 0.822 178 A HN 0.460 nan 8.150 nan 0.000 0.443 179 E N -0.643 119.540 120.200 -0.028 0.000 2.106 179 E HA -0.113 4.238 4.350 0.001 0.000 0.192 179 E C 2.139 178.700 176.600 -0.066 0.000 0.984 179 E CA 1.102 57.482 56.400 -0.034 0.000 0.806 179 E CB -0.259 29.437 29.700 -0.008 0.000 0.750 179 E HN 0.625 nan 8.360 nan 0.000 0.458 180 R N 0.204 120.646 120.500 -0.097 0.000 2.062 180 R HA -0.034 4.307 4.340 0.001 0.000 0.231 180 R C 2.145 178.364 176.300 -0.134 0.000 1.136 180 R CA 1.309 57.349 56.100 -0.101 0.000 0.948 180 R CB -0.275 29.979 30.300 -0.077 0.000 0.845 180 R HN 0.201 nan 8.270 nan 0.000 0.430 181 A N 0.911 123.573 122.820 -0.264 0.000 1.908 181 A HA -0.172 4.149 4.320 0.001 0.000 0.218 181 A C 2.344 179.896 177.584 -0.054 0.000 1.181 181 A CA 1.952 53.891 52.037 -0.162 0.000 0.627 181 A CB -0.785 17.942 19.000 -0.455 0.000 0.818 181 A HN 0.576 nan 8.150 nan 0.000 0.445 182 A N -0.272 122.500 122.820 -0.081 0.000 1.855 182 A HA 0.198 4.519 4.320 0.001 0.000 0.215 182 A C 2.561 180.108 177.584 -0.062 0.000 1.191 182 A CA 2.172 54.181 52.037 -0.047 0.000 0.613 182 A CB -1.187 17.792 19.000 -0.036 0.000 0.829 182 A HN 1.112 nan 8.150 nan 0.000 0.442 183 A N -0.724 122.048 122.820 -0.079 0.000 1.902 183 A HA -0.011 4.310 4.320 0.001 0.000 0.217 183 A C 2.235 179.737 177.584 -0.138 0.000 1.181 183 A CA 1.961 53.944 52.037 -0.091 0.000 0.623 183 A CB -0.883 18.070 19.000 -0.080 0.000 0.818 183 A HN 0.407 nan 8.150 nan 0.000 0.443 184 V N -0.389 119.397 119.914 -0.213 0.000 2.407 184 V HA -0.078 4.043 4.120 0.001 0.000 0.245 184 V C 2.795 178.648 176.094 -0.402 0.000 1.041 184 V CA 1.666 63.724 62.300 -0.405 0.000 1.040 184 V CB -1.285 30.072 31.823 -0.776 0.000 0.671 184 V HN 0.600 nan 8.190 nan 0.000 0.455 185 G N -0.133 108.527 108.800 -0.235 0.000 2.418 185 G HA2 -0.315 3.646 3.960 0.001 0.000 0.217 185 G HA3 -0.315 3.646 3.960 0.001 0.000 0.217 185 G C 1.621 176.497 174.900 -0.040 0.000 1.158 185 G CA 1.161 46.231 45.100 -0.050 0.000 0.771 185 G HN 0.494 nan 8.290 nan 0.000 0.545 186 K N 0.569 120.940 120.400 -0.050 0.000 2.026 186 K HA 0.030 4.351 4.320 0.001 0.000 0.208 186 K C 2.758 179.343 176.600 -0.026 0.000 1.048 186 K CA 1.382 57.650 56.287 -0.032 0.000 0.929 186 K CB -0.352 32.123 32.500 -0.041 0.000 0.713 186 K HN 0.194 nan 8.250 nan 0.000 0.439 187 A N 0.488 123.277 122.820 -0.051 0.000 1.972 187 A HA -0.084 4.236 4.320 0.001 0.000 0.219 187 A C 2.191 179.833 177.584 0.097 0.000 1.169 187 A CA 1.485 53.526 52.037 0.007 0.000 0.635 187 A CB -0.441 18.536 19.000 -0.039 0.000 0.810 187 A HN 0.199 nan 8.150 nan 0.000 0.446 188 V N -0.231 119.678 119.914 -0.007 0.000 2.453 188 V HA -0.202 3.919 4.120 0.001 0.000 0.247 188 V C 2.600 178.712 176.094 0.029 0.000 1.048 188 V CA 1.933 64.233 62.300 -0.000 0.000 1.049 188 V CB -0.720 31.087 31.823 -0.028 0.000 0.672 188 V HN 0.517 nan 8.190 nan 0.000 0.457 189 R N -0.078 120.440 120.500 0.031 0.000 2.073 189 R HA -0.150 4.191 4.340 0.001 0.000 0.234 189 R C 2.349 178.677 176.300 0.047 0.000 1.134 189 R CA 1.590 57.711 56.100 0.035 0.000 0.952 189 R CB -0.346 29.971 30.300 0.028 0.000 0.850 189 R HN 0.587 nan 8.270 nan 0.000 0.433 190 E N 0.834 121.078 120.200 0.073 0.000 2.033 190 E HA -0.235 4.116 4.350 0.001 0.000 0.199 190 E C 2.104 178.782 176.600 0.130 0.000 1.011 190 E CA 1.502 57.969 56.400 0.112 0.000 0.815 190 E CB -0.450 29.336 29.700 0.143 0.000 0.755 190 E HN 0.345 nan 8.360 nan 0.000 0.451 191 A N 2.353 125.249 122.820 0.127 0.000 1.892 191 A HA -0.274 4.046 4.320 0.001 0.000 0.218 191 A C 2.014 179.573 177.584 -0.041 0.000 1.188 191 A CA 2.041 54.025 52.037 -0.090 0.000 0.631 191 A CB -0.709 18.138 19.000 -0.256 0.000 0.822 191 A HN 0.166 nan 8.150 nan 0.000 0.447 192 N N 0.272 118.968 118.700 -0.007 0.000 2.061 192 N HA -0.154 4.587 4.740 0.001 0.000 0.193 192 N C 1.874 177.389 175.510 0.008 0.000 1.030 192 N CA 1.811 54.862 53.050 0.002 0.000 0.856 192 N CB -0.673 37.824 38.487 0.015 0.000 1.023 192 N HN 0.494 nan 8.380 nan 0.000 0.424 193 A N 0.504 123.336 122.820 0.020 0.000 1.972 193 A HA 0.069 4.390 4.320 0.001 0.000 0.219 193 A C 2.295 179.890 177.584 0.018 0.000 1.169 193 A CA 1.835 53.884 52.037 0.021 0.000 0.635 193 A CB -0.604 18.411 19.000 0.026 0.000 0.810 193 A HN 0.343 nan 8.150 nan 0.000 0.446 194 A N -0.707 122.125 122.820 0.019 0.000 1.898 194 A HA -0.010 4.311 4.320 0.001 0.000 0.214 194 A C 2.134 179.719 177.584 0.002 0.000 1.183 194 A CA 1.025 53.072 52.037 0.016 0.000 0.622 194 A CB -0.192 18.824 19.000 0.026 0.000 0.824 194 A HN 0.419 nan 8.150 nan 0.000 0.444 195 R N -1.357 119.137 120.500 -0.009 0.000 2.362 195 R HA 0.210 4.550 4.340 0.001 0.000 0.227 195 R C 0.830 177.128 176.300 -0.002 0.000 0.905 195 R CA 0.575 56.669 56.100 -0.010 0.000 1.067 195 R CB 0.222 30.507 30.300 -0.025 0.000 1.078 195 R HN 0.670 nan 8.270 nan 0.000 0.516 196 G N 1.390 110.192 108.800 0.002 0.000 2.246 196 G HA2 -0.239 3.721 3.960 0.001 0.000 0.273 196 G HA3 -0.239 3.721 3.960 0.001 0.000 0.273 196 G C 0.302 175.207 174.900 0.008 0.000 1.055 196 G CA 0.178 45.282 45.100 0.007 0.000 0.851 196 G HN 0.506 nan 8.290 nan 0.000 0.500 197 G N -1.398 107.405 108.800 0.005 0.000 2.522 197 G HA2 0.654 4.615 3.960 0.001 0.000 0.304 197 G HA3 0.654 4.615 3.960 0.001 0.000 0.304 197 G C 0.416 175.324 174.900 0.015 0.000 1.210 197 G CA -0.898 44.206 45.100 0.007 0.000 0.960 197 G HN 0.426 nan 8.290 nan 0.000 0.497 198 R N -0.239 120.272 120.500 0.020 0.000 2.661 198 R HA 0.177 4.518 4.340 0.001 0.000 0.429 198 R C -0.210 176.110 176.300 0.033 0.000 1.044 198 R CA -0.307 55.810 56.100 0.027 0.000 1.065 198 R CB 0.762 31.078 30.300 0.028 0.000 1.377 198 R HN 0.461 nan 8.270 nan 0.000 0.600 199 T N 1.985 116.557 114.554 0.030 0.000 2.928 199 T HA 0.137 4.488 4.350 0.001 0.000 0.305 199 T C 0.357 175.092 174.700 0.059 0.000 1.035 199 T CA 0.468 62.591 62.100 0.039 0.000 1.145 199 T CB 0.697 69.579 68.868 0.024 0.000 0.963 199 T HN 0.112 nan 8.240 nan 0.000 0.545 200 L N 3.054 124.321 121.223 0.074 0.000 2.334 200 L HA 0.514 4.855 4.340 0.001 0.000 0.275 200 L C -0.601 176.367 176.870 0.163 0.000 1.036 200 L CA -1.089 53.810 54.840 0.098 0.000 0.807 200 L CB 0.945 43.048 42.059 0.073 0.000 1.231 200 L HN 0.589 nan 8.230 nan 0.000 0.438 201 Y N 2.162 122.474 120.300 0.021 0.000 2.352 201 Y HA 0.657 5.208 4.550 0.001 0.000 0.339 201 Y C -0.502 175.417 175.900 0.033 0.000 0.992 201 Y CA -1.451 56.660 58.100 0.019 0.000 1.100 201 Y CB 1.734 40.198 38.460 0.006 0.000 1.192 201 Y HN 0.500 nan 8.280 nan 0.000 0.458 202 A N 9.405 132.007 122.820 -0.363 0.000 2.536 202 A HA 0.535 4.856 4.320 0.001 0.000 0.329 202 A C -2.963 174.282 177.584 -0.566 0.000 1.321 202 A CA -1.746 50.065 52.037 -0.376 0.000 0.804 202 A CB -0.065 18.873 19.000 -0.104 0.000 1.126 202 A HN 0.520 nan 8.150 nan 0.000 0.480 203 P HA 0.099 nan 4.420 nan 0.000 0.275 203 P C -0.565 176.751 177.300 0.027 0.000 1.228 203 P CA -0.335 62.533 63.100 -0.385 0.000 0.786 203 P CB 0.803 32.299 31.700 -0.340 0.000 0.927 204 N N 2.471 121.248 118.700 0.127 0.000 2.411 204 N HA 0.231 4.972 4.740 0.001 0.000 0.259 204 N C -0.128 175.466 175.510 0.141 0.000 1.103 204 N CA -0.489 52.627 53.050 0.110 0.000 0.954 204 N CB -0.414 38.108 38.487 0.058 0.000 1.085 204 N HN 0.313 nan 8.380 nan 0.000 0.485 205 I N 1.053 121.631 120.570 0.013 0.000 2.488 205 I HA 0.714 4.885 4.170 0.001 0.000 0.299 205 I C -0.047 176.005 176.117 -0.109 0.000 0.984 205 I CA -0.526 60.668 61.300 -0.177 0.000 1.250 205 I CB 1.602 39.461 38.000 -0.236 0.000 1.389 205 I HN 0.563 nan 8.210 nan 0.000 0.488 206 S N 2.742 118.352 115.700 -0.149 0.000 2.724 206 S HA 0.941 5.412 4.470 0.001 0.000 0.278 206 S C -0.030 174.519 174.600 -0.084 0.000 1.190 206 S CA -0.260 57.894 58.200 -0.077 0.000 0.860 206 S CB 0.766 63.943 63.200 -0.038 0.000 1.206 206 S HN 2.197 nan 8.310 nan 0.000 0.507 207 G N 0.683 109.455 108.800 -0.048 0.000 2.508 207 G HA2 0.145 4.106 3.960 0.001 0.000 0.220 207 G HA3 0.145 4.106 3.960 0.001 0.000 0.220 207 G C 0.143 175.022 174.900 -0.034 0.000 1.287 207 G CA 0.506 45.580 45.100 -0.043 0.000 0.916 207 G HN 2.205 nan 8.290 nan 0.000 0.574 208 T N -1.384 113.149 114.554 -0.035 0.000 2.754 208 T HA 0.502 4.853 4.350 0.001 0.000 0.286 208 T C 1.732 176.410 174.700 -0.036 0.000 0.997 208 T CA 0.601 62.684 62.100 -0.027 0.000 0.982 208 T CB 1.076 69.929 68.868 -0.024 0.000 1.027 208 T HN 1.662 nan 8.240 nan 0.000 0.529 209 L N 0.595 121.802 121.223 -0.028 0.000 2.131 209 L HA -0.013 4.327 4.340 0.001 0.000 0.210 209 L C 1.906 178.749 176.870 -0.044 0.000 1.092 209 L CA 1.891 56.711 54.840 -0.034 0.000 0.759 209 L CB -1.241 40.803 42.059 -0.025 0.000 0.903 209 L HN 0.682 nan 8.230 nan 0.000 0.435 210 D N -0.201 120.175 120.400 -0.039 0.000 2.097 210 D HA -0.182 4.458 4.640 0.001 0.000 0.195 210 D C 1.793 178.058 176.300 -0.059 0.000 0.989 210 D CA 1.525 55.500 54.000 -0.042 0.000 0.827 210 D CB -0.283 40.498 40.800 -0.032 0.000 0.966 210 D HN 0.409 nan 8.370 nan 0.000 0.456 211 D N 0.144 120.504 120.400 -0.066 0.000 2.123 211 D HA -0.127 4.513 4.640 0.001 0.000 0.196 211 D C 2.200 178.414 176.300 -0.143 0.000 0.992 211 D CA 0.696 54.638 54.000 -0.096 0.000 0.833 211 D CB -0.240 40.506 40.800 -0.091 0.000 0.954 211 D HN 0.253 nan 8.370 nan 0.000 0.455 212 M N 0.260 119.785 119.600 -0.124 0.000 2.117 212 M HA -0.121 4.360 4.480 0.001 0.000 0.262 212 M C 2.287 178.504 176.300 -0.138 0.000 1.065 212 M CA 1.291 56.503 55.300 -0.146 0.000 1.114 212 M CB -0.086 32.459 32.600 -0.093 0.000 1.361 212 M HN -0.060 nan 8.290 nan 0.000 0.408 213 R N -0.718 119.725 120.500 -0.096 0.000 2.092 213 R HA -0.106 4.235 4.340 0.001 0.000 0.231 213 R C 2.280 178.537 176.300 -0.072 0.000 1.119 213 R CA 1.002 57.057 56.100 -0.075 0.000 0.970 213 R CB -0.404 29.863 30.300 -0.055 0.000 0.864 213 R HN 0.385 nan 8.270 nan 0.000 0.440 214 R N 1.276 121.727 120.500 -0.082 0.000 2.081 214 R HA -0.156 4.185 4.340 0.001 0.000 0.235 214 R C 2.065 178.318 176.300 -0.079 0.000 1.131 214 R CA 1.630 57.692 56.100 -0.063 0.000 0.960 214 R CB 0.044 30.308 30.300 -0.060 0.000 0.856 214 R HN 0.301 nan 8.270 nan 0.000 0.436 215 Q N 0.061 119.731 119.800 -0.217 0.000 2.123 215 Q HA -0.145 4.196 4.340 0.001 0.000 0.199 215 Q C 2.081 177.997 176.000 -0.139 0.000 0.966 215 Q CA 1.043 56.586 55.803 -0.433 0.000 0.845 215 Q CB -0.062 27.973 28.738 -1.172 0.000 0.907 215 Q HN 0.220 nan 8.270 nan 0.000 0.439 216 L N 0.464 121.619 121.223 -0.113 0.000 2.046 216 L HA -0.054 4.287 4.340 0.001 0.000 0.208 216 L C 2.060 178.947 176.870 0.029 0.000 1.077 216 L CA 2.155 56.982 54.840 -0.021 0.000 0.747 216 L CB -0.943 41.089 42.059 -0.046 0.000 0.896 216 L HN 0.174 nan 8.230 nan 0.000 0.432 217 G N -1.104 107.705 108.800 0.015 0.000 2.442 217 G HA2 -0.212 3.749 3.960 0.001 0.000 0.219 217 G HA3 -0.212 3.749 3.960 0.001 0.000 0.219 217 G C 1.512 176.456 174.900 0.073 0.000 1.141 217 G CA 1.102 46.222 45.100 0.033 0.000 0.763 217 G HN 0.346 nan 8.290 nan 0.000 0.554 218 V N 1.039 121.031 119.914 0.130 0.000 2.358 218 V HA -0.110 4.011 4.120 0.001 0.000 0.246 218 V C 2.773 178.967 176.094 0.167 0.000 1.047 218 V CA 1.333 63.741 62.300 0.180 0.000 1.035 218 V CB -0.346 31.668 31.823 0.319 0.000 0.658 218 V HN 0.393 nan 8.190 nan 0.000 0.452 219 I N -0.318 120.379 120.570 0.211 0.000 2.163 219 I HA -0.291 3.880 4.170 0.001 0.000 0.243 219 I C 2.793 178.963 176.117 0.088 0.000 1.085 219 I CA 1.785 63.175 61.300 0.150 0.000 1.347 219 I CB -0.435 37.656 38.000 0.151 0.000 1.044 219 I HN 0.229 nan 8.210 nan 0.000 0.408 220 R N 0.426 120.968 120.500 0.070 0.000 2.092 220 R HA -0.149 4.192 4.340 0.001 0.000 0.231 220 R C 1.845 178.172 176.300 0.044 0.000 1.119 220 R CA 1.404 57.532 56.100 0.047 0.000 0.970 220 R CB -0.336 29.982 30.300 0.031 0.000 0.864 220 R HN 0.379 nan 8.270 nan 0.000 0.440 221 D N 0.514 120.943 120.400 0.050 0.000 2.178 221 D HA -0.115 4.526 4.640 0.001 0.000 0.202 221 D C 1.512 177.836 176.300 0.041 0.000 0.974 221 D CA 0.998 55.023 54.000 0.041 0.000 0.841 221 D CB 0.040 40.866 40.800 0.043 0.000 0.953 221 D HN 0.149 nan 8.370 nan 0.000 0.478 222 E N -0.263 119.967 120.200 0.050 0.000 2.481 222 E HA 0.095 4.446 4.350 0.001 0.000 0.195 222 E C 1.334 177.962 176.600 0.048 0.000 1.047 222 E CA 0.451 56.878 56.400 0.046 0.000 0.867 222 E CB 0.249 29.980 29.700 0.050 0.000 0.858 222 E HN 0.290 nan 8.360 nan 0.000 0.513 223 G N 1.905 110.734 108.800 0.049 0.000 2.147 223 G HA2 -0.295 3.666 3.960 0.001 0.000 0.244 223 G HA3 -0.295 3.666 3.960 0.001 0.000 0.244 223 G C 0.307 175.243 174.900 0.059 0.000 1.005 223 G CA 0.258 45.386 45.100 0.046 0.000 0.713 223 G HN 0.248 nan 8.290 nan 0.000 0.515 224 I N 0.236 120.850 120.570 0.073 0.000 2.638 224 I HA 0.440 4.611 4.170 0.001 0.000 0.286 224 I C 1.686 177.841 176.117 0.062 0.000 1.088 224 I CA 0.689 62.044 61.300 0.092 0.000 1.397 224 I CB 1.319 39.387 38.000 0.114 0.000 1.414 224 I HN 0.082 nan 8.210 nan 0.000 0.566 225 G N 4.005 112.843 108.800 0.063 0.000 3.126 225 G HA2 0.556 4.516 3.960 0.001 0.000 0.224 225 G HA3 0.556 4.516 3.960 0.001 0.000 0.224 225 G C 0.227 175.146 174.900 0.032 0.000 1.142 225 G CA 0.452 45.579 45.100 0.046 0.000 0.759 225 G HN 0.717 nan 8.290 nan 0.000 0.550 226 A N -0.884 121.944 122.820 0.013 0.000 2.564 226 A HA 0.845 5.165 4.320 0.001 0.000 0.288 226 A C -1.677 175.884 177.584 -0.039 0.000 1.164 226 A CA -0.516 51.519 52.037 -0.003 0.000 0.712 226 A CB 1.782 20.785 19.000 0.005 0.000 1.303 226 A HN 0.461 nan 8.150 nan 0.000 0.418 227 V N -0.040 119.864 119.914 -0.017 0.000 2.971 227 V HA 0.591 4.712 4.120 0.001 0.000 0.309 227 V C -1.337 174.768 176.094 0.019 0.000 1.130 227 V CA -0.452 61.842 62.300 -0.010 0.000 0.964 227 V CB 1.783 33.617 31.823 0.018 0.000 1.029 227 V HN 0.927 nan 8.190 nan 0.000 0.427 228 L N 4.224 125.458 121.223 0.018 0.000 2.322 228 L HA 0.912 5.253 4.340 0.001 0.000 0.281 228 L C -0.882 176.028 176.870 0.067 0.000 1.014 228 L CA -0.038 54.831 54.840 0.049 0.000 0.815 228 L CB 1.767 43.842 42.059 0.027 0.000 1.247 228 L HN 0.512 nan 8.230 nan 0.000 0.421 229 V N 3.524 123.491 119.914 0.088 0.000 2.808 229 V HA 0.725 4.846 4.120 0.001 0.000 0.308 229 V C -0.307 175.771 176.094 -0.026 0.000 1.099 229 V CA -0.690 61.652 62.300 0.069 0.000 0.920 229 V CB 1.698 33.647 31.823 0.209 0.000 1.014 229 V HN 0.886 nan 8.190 nan 0.000 0.425 230 A N 4.956 127.765 122.820 -0.018 0.000 2.478 230 A HA 0.693 5.014 4.320 0.001 0.000 0.327 230 A C -1.771 175.714 177.584 -0.165 0.000 1.431 230 A CA -1.433 50.583 52.037 -0.035 0.000 1.014 230 A CB 0.528 19.589 19.000 0.102 0.000 1.143 230 A HN 0.661 nan 8.150 nan 0.000 0.532 231 P HA -0.169 nan 4.420 nan 0.000 0.218 231 P C 1.458 178.669 177.300 -0.148 0.000 1.148 231 P CA 1.231 64.012 63.100 -0.531 0.000 0.822 231 P CB 0.066 31.004 31.700 -1.270 0.000 0.784 232 M N -2.143 117.443 119.600 -0.023 0.000 2.492 232 M HA -0.001 4.479 4.480 0.001 0.000 0.262 232 M C 1.662 177.995 176.300 0.055 0.000 1.090 232 M CA 0.866 56.210 55.300 0.073 0.000 1.110 232 M CB -0.933 31.753 32.600 0.144 0.000 1.407 232 M HN -0.023 nan 8.290 nan 0.000 0.470 233 I N 0.103 120.698 120.570 0.041 0.000 2.339 233 I HA -0.097 4.074 4.170 0.001 0.000 0.245 233 I C 2.330 178.465 176.117 0.029 0.000 1.096 233 I CA 1.145 62.472 61.300 0.046 0.000 1.408 233 I CB -1.112 36.922 38.000 0.057 0.000 1.092 233 I HN 0.176 nan 8.210 nan 0.000 0.423 234 V N -0.861 119.063 119.914 0.018 0.000 3.541 234 V HA 0.504 4.625 4.120 0.001 0.000 0.267 234 V C 0.859 176.969 176.094 0.025 0.000 1.213 234 V CA 0.308 62.621 62.300 0.021 0.000 1.149 234 V CB -0.789 31.051 31.823 0.029 0.000 0.822 234 V HN 0.523 nan 8.190 nan 0.000 0.462 235 G N -0.363 108.451 108.800 0.023 0.000 3.322 235 G HA2 -0.099 3.861 3.960 0.001 0.000 0.686 235 G HA3 -0.099 3.861 3.960 0.001 0.000 0.686 235 G C -0.141 174.772 174.900 0.022 0.000 1.015 235 G CA -0.337 44.776 45.100 0.022 0.000 0.826 235 G HN 0.552 nan 8.290 nan 0.000 0.538 236 V N 2.140 122.049 119.914 -0.009 0.000 2.392 236 V HA -0.220 3.901 4.120 0.001 0.000 0.249 236 V C 2.918 178.944 176.094 -0.113 0.000 1.059 236 V CA 2.922 65.184 62.300 -0.063 0.000 1.051 236 V CB -0.574 31.139 31.823 -0.184 0.000 0.658 236 V HN 0.855 nan 8.190 nan 0.000 0.455 237 S N 0.553 116.195 115.700 -0.096 0.000 2.370 237 S HA -0.186 4.285 4.470 0.001 0.000 0.226 237 S C 1.824 176.435 174.600 0.018 0.000 1.033 237 S CA 1.586 59.759 58.200 -0.046 0.000 1.011 237 S CB -0.407 62.787 63.200 -0.009 0.000 0.852 237 S HN 0.687 nan 8.310 nan 0.000 0.457 238 N N 0.665 119.379 118.700 0.024 0.000 2.270 238 N HA -0.023 4.718 4.740 0.001 0.000 0.181 238 N C 1.512 177.046 175.510 0.040 0.000 1.016 238 N CA 0.695 53.758 53.050 0.022 0.000 0.870 238 N CB -0.426 38.071 38.487 0.018 0.000 0.979 238 N HN 0.416 nan 8.380 nan 0.000 0.431 239 F N 2.219 122.130 119.950 -0.065 0.000 2.126 239 F HA -0.213 4.314 4.527 0.001 0.000 0.299 239 F C 2.512 178.307 175.800 -0.009 0.000 1.096 239 F CA 1.672 59.633 58.000 -0.065 0.000 1.255 239 F CB -0.572 38.358 39.000 -0.116 0.000 0.997 239 F HN 0.086 nan 8.300 nan 0.000 0.479 240 H N 0.125 119.054 119.070 -0.236 0.000 2.423 240 H HA 0.082 4.639 4.556 0.001 0.000 0.297 240 H C 2.120 177.333 175.328 -0.192 0.000 1.075 240 H CA 1.361 57.245 56.048 -0.272 0.000 1.342 240 H CB -0.459 29.219 29.762 -0.141 0.000 1.395 240 H HN 0.272 nan 8.280 nan 0.000 0.530 241 A N 0.896 123.609 122.820 -0.178 0.000 1.902 241 A HA -0.099 4.222 4.320 0.001 0.000 0.217 241 A C 2.322 179.782 177.584 -0.207 0.000 1.181 241 A CA 1.429 53.354 52.037 -0.187 0.000 0.623 241 A CB -0.548 18.401 19.000 -0.084 0.000 0.818 241 A HN 0.444 nan 8.150 nan 0.000 0.443 242 I N -0.120 120.327 120.570 -0.205 0.000 2.252 242 I HA -0.164 4.007 4.170 0.001 0.000 0.245 242 I C 2.509 178.480 176.117 -0.243 0.000 1.102 242 I CA 1.094 62.279 61.300 -0.191 0.000 1.385 242 I CB -1.095 36.816 38.000 -0.149 0.000 1.064 242 I HN 0.136 nan 8.210 nan 0.000 0.414 243 V N 1.156 120.841 119.914 -0.383 0.000 2.332 243 V HA -0.295 3.826 4.120 0.001 0.000 0.248 243 V C 2.343 178.302 176.094 -0.225 0.000 1.055 243 V CA 1.753 63.852 62.300 -0.336 0.000 1.038 243 V CB -0.699 30.878 31.823 -0.411 0.000 0.651 243 V HN 0.406 nan 8.190 nan 0.000 0.450 244 K N -0.417 119.824 120.400 -0.264 0.000 2.442 244 K HA -0.108 4.213 4.320 0.001 0.000 0.198 244 K C 1.626 178.151 176.600 -0.124 0.000 1.042 244 K CA 1.018 57.192 56.287 -0.189 0.000 0.958 244 K CB -0.046 32.321 32.500 -0.222 0.000 0.766 244 K HN 0.587 nan 8.250 nan 0.000 0.474 245 E N -0.420 119.706 120.200 -0.123 0.000 2.498 245 E HA 0.105 4.456 4.350 0.001 0.000 0.203 245 E C 1.336 177.897 176.600 -0.066 0.000 1.013 245 E CA -0.072 56.278 56.400 -0.083 0.000 0.927 245 E CB 0.634 30.286 29.700 -0.080 0.000 1.012 245 E HN 0.229 nan 8.360 nan 0.000 0.482 246 A N 1.503 124.278 122.820 -0.075 0.000 2.067 246 A HA 0.195 4.516 4.320 0.001 0.000 0.219 246 A C 1.597 179.164 177.584 -0.027 0.000 1.158 246 A CA 0.789 52.795 52.037 -0.052 0.000 0.661 246 A CB -0.367 18.596 19.000 -0.062 0.000 0.801 246 A HN 0.262 nan 8.150 nan 0.000 0.452 247 A N -2.183 120.621 122.820 -0.027 0.000 2.560 247 A HA 0.203 4.524 4.320 0.001 0.000 0.299 247 A C 1.829 179.412 177.584 -0.002 0.000 1.484 247 A CA 1.353 53.382 52.037 -0.013 0.000 0.749 247 A CB -1.956 17.038 19.000 -0.010 0.000 1.072 247 A HN 2.554 nan 8.150 nan 0.000 0.426 248 G N -3.005 105.795 108.800 0.000 0.000 2.179 248 G HA2 -0.085 3.876 3.960 0.001 0.000 0.260 248 G HA3 -0.085 3.876 3.960 0.001 0.000 0.260 248 G C 0.022 174.931 174.900 0.015 0.000 0.977 248 G CA 0.434 45.540 45.100 0.010 0.000 0.641 248 G HN 1.498 nan 8.290 nan 0.000 0.533 249 L N 0.882 122.112 121.223 0.011 0.000 2.426 249 L HA 0.481 4.822 4.340 0.001 0.000 0.271 249 L C 1.163 178.046 176.870 0.022 0.000 1.169 249 L CA -0.356 54.493 54.840 0.016 0.000 0.836 249 L CB 1.412 43.478 42.059 0.010 0.000 1.112 249 L HN 0.014 nan 8.230 nan 0.000 0.465 250 V N 4.144 124.076 119.914 0.030 0.000 2.479 250 V HA 0.110 4.230 4.120 0.001 0.000 0.281 250 V C 0.135 176.257 176.094 0.047 0.000 1.031 250 V CA -0.454 61.871 62.300 0.041 0.000 1.038 250 V CB 1.075 32.925 31.823 0.045 0.000 0.981 250 V HN 0.408 nan 8.190 nan 0.000 0.478 251 V N 6.694 126.646 119.914 0.064 0.000 2.348 251 V HA 0.279 4.400 4.120 0.001 0.000 0.270 251 V C 0.058 176.236 176.094 0.139 0.000 1.037 251 V CA -0.387 61.969 62.300 0.095 0.000 0.872 251 V CB 1.501 33.375 31.823 0.085 0.000 1.002 251 V HN 0.621 nan 8.190 nan 0.000 0.464 252 V N 4.917 124.907 119.914 0.126 0.000 2.370 252 V HA 0.676 4.797 4.120 0.001 0.000 0.279 252 V C 0.597 176.769 176.094 0.131 0.000 1.029 252 V CA -0.524 61.849 62.300 0.121 0.000 0.870 252 V CB 1.425 33.300 31.823 0.087 0.000 0.984 252 V HN 0.926 nan 8.190 nan 0.000 0.451 253 A N 4.249 127.137 122.820 0.115 0.000 2.327 253 A HA 0.612 4.933 4.320 0.001 0.000 0.283 253 A C -0.322 177.324 177.584 0.103 0.000 1.127 253 A CA -0.352 51.680 52.037 -0.010 0.000 0.810 253 A CB 0.437 19.339 19.000 -0.163 0.000 1.066 253 A HN 0.927 nan 8.150 nan 0.000 0.492 254 H N 3.326 122.380 119.070 -0.026 0.000 2.569 254 H HA 0.447 5.004 4.556 0.001 0.000 0.357 254 H C -2.357 173.016 175.328 0.074 0.000 1.153 254 H CA -1.867 54.194 56.048 0.022 0.000 1.193 254 H CB 2.705 32.470 29.762 0.004 0.000 1.602 254 H HN 0.424 nan 8.280 nan 0.000 0.523 255 P HA 0.132 nan 4.420 nan 0.000 0.261 255 P C -0.093 177.169 177.300 -0.065 0.000 1.352 255 P CA -0.121 62.918 63.100 -0.103 0.000 0.891 255 P CB -0.077 31.483 31.700 -0.233 0.000 1.383 256 A N 1.235 124.100 122.820 0.074 0.000 2.584 256 A HA 0.118 4.439 4.320 0.001 0.000 0.239 256 A C 1.293 178.938 177.584 0.101 0.000 1.043 256 A CA 0.639 52.743 52.037 0.112 0.000 0.756 256 A CB -0.641 18.493 19.000 0.223 0.000 0.963 256 A HN 0.225 nan 8.150 nan 0.000 0.511 257 M N -1.457 118.192 119.600 0.081 0.000 2.908 257 M HA -0.237 4.244 4.480 0.001 0.000 0.191 257 M C 0.813 177.160 176.300 0.079 0.000 0.619 257 M CA 1.106 56.456 55.300 0.084 0.000 0.709 257 M CB -2.799 29.855 32.600 0.090 0.000 2.554 257 M HN 1.308 nan 8.290 nan 0.000 0.356 263 I N 2.287 122.798 120.570 -0.098 0.000 2.331 263 I HA 0.361 4.532 4.170 0.001 0.000 0.292 263 I C 0.801 176.759 176.117 -0.266 0.000 0.998 263 I CA -0.903 60.218 61.300 -0.298 0.000 1.267 263 I CB 1.600 39.463 38.000 -0.227 0.000 1.386 263 I HN 0.426 nan 8.210 nan 0.000 0.476 264 A N 4.636 127.258 122.820 -0.331 0.000 2.540 264 A HA 0.343 4.664 4.320 0.001 0.000 0.239 264 A C 1.373 178.753 177.584 -0.340 0.000 1.061 264 A CA 0.443 52.288 52.037 -0.320 0.000 0.758 264 A CB 0.429 19.220 19.000 -0.348 0.000 0.991 264 A HN 0.992 nan 8.150 nan 0.000 0.502 265 A N 4.051 126.646 122.820 -0.376 0.000 1.908 265 A HA -0.025 4.296 4.320 0.001 0.000 0.218 265 A C -0.176 177.171 177.584 -0.395 0.000 1.181 265 A CA 1.969 53.770 52.037 -0.393 0.000 0.627 265 A CB -1.488 17.185 19.000 -0.545 0.000 0.818 265 A HN 0.627 nan 8.150 nan 0.000 0.445 266 P HA -0.135 nan 4.420 nan 0.000 0.216 266 P C 1.705 178.790 177.300 -0.359 0.000 1.153 266 P CA 0.916 63.803 63.100 -0.355 0.000 0.848 266 P CB -0.102 31.418 31.700 -0.300 0.000 0.787 267 L N -1.076 119.935 121.223 -0.354 0.000 2.017 267 L HA -0.132 4.209 4.340 0.001 0.000 0.208 267 L C 2.120 178.762 176.870 -0.380 0.000 1.073 267 L CA 1.890 56.517 54.840 -0.356 0.000 0.745 267 L CB -1.508 40.340 42.059 -0.350 0.000 0.894 267 L HN -0.129 nan 8.230 nan 0.000 0.432 268 L N -1.008 119.969 121.223 -0.411 0.000 2.034 268 L HA -0.061 4.280 4.340 0.001 0.000 0.203 268 L C 2.229 178.608 176.870 -0.818 0.000 1.074 268 L CA 1.755 56.296 54.840 -0.498 0.000 0.748 268 L CB -0.580 41.211 42.059 -0.447 0.000 0.905 268 L HN 0.259 nan 8.230 nan 0.000 0.439 269 L N -1.070 119.676 121.223 -0.795 0.000 2.240 269 L HA 0.039 4.380 4.340 0.001 0.000 0.211 269 L C 2.205 178.819 176.870 -0.426 0.000 1.106 269 L CA 0.829 55.157 54.840 -0.853 0.000 0.793 269 L CB -1.161 40.620 42.059 -0.463 0.000 0.927 269 L HN 0.451 nan 8.230 nan 0.000 0.446 270 G N -0.127 108.445 108.800 -0.380 0.000 2.655 270 G HA2 -0.133 3.827 3.960 0.001 0.000 0.217 270 G HA3 -0.133 3.827 3.960 0.001 0.000 0.217 270 G C 1.604 176.336 174.900 -0.281 0.000 1.279 270 G CA 0.321 45.249 45.100 -0.287 0.000 0.870 270 G HN 0.112 nan 8.290 nan 0.000 0.560 271 R N -0.136 120.138 120.500 -0.375 0.000 2.062 271 R HA 0.132 4.472 4.340 0.001 0.000 0.231 271 R C 2.657 178.737 176.300 -0.368 0.000 1.136 271 R CA 1.082 56.888 56.100 -0.490 0.000 0.948 271 R CB -0.465 29.490 30.300 -0.574 0.000 0.845 271 R HN 0.350 nan 8.270 nan 0.000 0.430 272 L N -0.008 121.009 121.223 -0.343 0.000 2.027 272 L HA -0.142 4.199 4.340 0.001 0.000 0.206 272 L C 2.477 179.206 176.870 -0.234 0.000 1.074 272 L CA 0.941 55.532 54.840 -0.415 0.000 0.745 272 L CB -0.560 41.313 42.059 -0.311 0.000 0.898 272 L HN 0.176 nan 8.230 nan 0.000 0.433 273 F N 0.565 120.400 119.950 -0.191 0.000 2.095 273 F HA -0.225 4.303 4.527 0.001 0.000 0.298 273 F C 2.821 178.670 175.800 0.083 0.000 1.104 273 F CA 1.373 59.368 58.000 -0.008 0.000 1.232 273 F CB -0.990 37.972 39.000 -0.064 0.000 0.987 273 F HN 0.070 nan 8.300 nan 0.000 0.475 274 R N 0.436 121.044 120.500 0.179 0.000 2.080 274 R HA -0.222 4.119 4.340 0.001 0.000 0.236 274 R C 2.325 178.722 176.300 0.161 0.000 1.137 274 R CA 1.784 57.970 56.100 0.144 0.000 0.943 274 R CB -0.893 29.431 30.300 0.040 0.000 0.846 274 R HN 0.279 nan 8.270 nan 0.000 0.431 275 L N 0.448 121.709 121.223 0.063 0.000 2.013 275 L HA -0.182 4.159 4.340 0.001 0.000 0.212 275 L C 1.882 178.763 176.870 0.018 0.000 1.073 275 L CA 1.860 56.717 54.840 0.027 0.000 0.753 275 L CB -0.515 41.388 42.059 -0.259 0.000 0.890 275 L HN 0.177 nan 8.230 nan 0.000 0.432 276 F N -0.016 119.993 119.950 0.098 0.000 2.661 276 F HA 0.313 4.841 4.527 0.001 0.000 0.298 276 F C 1.979 177.940 175.800 0.267 0.000 1.137 276 F CA 0.388 58.448 58.000 0.100 0.000 1.454 276 F CB -0.571 38.530 39.000 0.169 0.000 1.103 276 F HN 0.262 nan 8.300 nan 0.000 0.577 277 G N -0.832 108.204 108.800 0.394 0.000 2.200 277 G HA2 0.093 4.054 3.960 0.001 0.000 0.145 277 G HA3 0.093 4.054 3.960 0.001 0.000 0.145 277 G C 0.124 175.162 174.900 0.229 0.000 1.021 277 G CA -0.415 44.818 45.100 0.221 0.000 0.720 277 G HN 0.489 nan 8.290 nan 0.000 0.494 278 A N 0.470 123.529 122.820 0.399 0.000 2.450 278 A HA 0.560 4.881 4.320 0.001 0.000 0.255 278 A C 1.056 178.769 177.584 0.216 0.000 1.096 278 A CA 0.678 52.937 52.037 0.369 0.000 0.778 278 A CB 0.321 19.536 19.000 0.358 0.000 1.031 278 A HN 0.194 nan 8.150 nan 0.000 0.494 279 D N 1.122 121.623 120.400 0.168 0.000 2.271 279 D HA 0.246 4.887 4.640 0.001 0.000 0.206 279 D C 0.688 177.056 176.300 0.113 0.000 0.967 279 D CA 1.482 55.555 54.000 0.122 0.000 0.867 279 D CB 0.382 41.239 40.800 0.094 0.000 0.960 279 D HN 0.657 nan 8.370 nan 0.000 0.509 280 A N 0.057 122.952 122.820 0.125 0.000 2.498 280 A HA 0.635 4.956 4.320 0.001 0.000 0.298 280 A C -0.839 176.830 177.584 0.141 0.000 1.075 280 A CA -0.465 51.640 52.037 0.113 0.000 0.714 280 A CB 1.975 21.028 19.000 0.088 0.000 1.299 280 A HN -0.095 nan 8.150 nan 0.000 0.407 281 T N 1.253 115.896 114.554 0.149 0.000 2.949 281 T HA 0.479 4.829 4.350 0.001 0.000 0.300 281 T C -0.605 174.216 174.700 0.201 0.000 0.988 281 T CA -0.354 61.861 62.100 0.192 0.000 0.993 281 T CB 1.181 70.170 68.868 0.203 0.000 0.984 281 T HN 0.548 nan 8.240 nan 0.000 0.442 282 V N 5.280 125.267 119.914 0.122 0.000 2.583 282 V HA 0.719 4.840 4.120 0.001 0.000 0.287 282 V C -0.289 175.814 176.094 0.015 0.000 1.051 282 V CA -0.287 62.011 62.300 -0.004 0.000 1.010 282 V CB -0.005 31.784 31.823 -0.056 0.000 0.988 282 V HN 0.859 nan 8.190 nan 0.000 0.478 283 F N 4.253 124.079 119.950 -0.207 0.000 2.693 283 F HA 0.797 5.325 4.527 0.002 0.000 0.309 283 F C -3.169 172.409 175.800 -0.370 0.000 1.129 283 F CA -2.905 54.927 58.000 -0.280 0.000 0.948 283 F CB 1.609 40.551 39.000 -0.097 0.000 1.315 283 F HN 0.271 nan 8.300 nan 0.000 0.447 284 P HA 0.109 nan 4.420 nan 0.000 0.281 284 P C -0.810 176.287 177.300 -0.339 0.000 1.252 284 P CA -0.038 62.668 63.100 -0.658 0.000 0.778 284 P CB 1.100 32.082 31.700 -1.196 0.000 0.895 285 N N 2.245 120.780 118.700 -0.276 0.000 2.444 285 N HA -0.045 4.696 4.740 0.001 0.000 0.255 285 N C 1.277 176.769 175.510 -0.031 0.000 1.255 285 N CA -0.239 52.742 53.050 -0.115 0.000 0.933 285 N CB 0.478 38.793 38.487 -0.287 0.000 1.143 285 N HN 0.378 nan 8.380 nan 0.000 0.453 286 Y N 0.660 121.016 120.300 0.093 0.000 2.403 286 Y HA 0.199 4.749 4.550 0.001 0.000 0.291 286 Y C 0.927 176.829 175.900 0.002 0.000 1.143 286 Y CA 0.367 58.498 58.100 0.051 0.000 1.257 286 Y CB -0.334 38.100 38.460 -0.043 0.000 0.984 286 Y HN 0.373 nan 8.280 nan 0.000 0.550 291 A N -0.931 122.101 122.820 0.353 0.000 2.508 291 A HA 0.404 4.725 4.320 0.001 0.000 0.257 291 A C -0.925 176.880 177.584 0.368 0.000 1.226 291 A CA -0.002 52.204 52.037 0.281 0.000 0.947 291 A CB -0.370 18.765 19.000 0.224 0.000 1.079 291 A HN 0.380 nan 8.150 nan 0.000 0.531 292 Y N 2.099 122.497 120.300 0.164 0.000 2.620 292 Y HA 0.232 4.783 4.550 0.002 0.000 0.330 292 Y C 1.448 177.430 175.900 0.138 0.000 1.186 292 Y CA -0.455 57.725 58.100 0.134 0.000 1.467 292 Y CB 0.308 38.865 38.460 0.161 0.000 1.262 292 Y HN 0.364 nan 8.280 nan 0.000 0.550 293 S N 0.264 116.077 115.700 0.188 0.000 2.614 293 S HA 0.103 4.574 4.470 0.001 0.000 0.265 293 S C 1.329 175.991 174.600 0.103 0.000 1.303 293 S CA -0.115 58.151 58.200 0.110 0.000 1.000 293 S CB 1.040 64.260 63.200 0.034 0.000 0.935 293 S HN 0.752 nan 8.310 nan 0.000 0.551 294 T N -0.693 113.848 114.554 -0.021 0.000 2.746 294 T HA -0.102 4.248 4.350 0.001 0.000 0.267 294 T C 2.022 176.770 174.700 0.079 0.000 1.039 294 T CA 1.147 63.164 62.100 -0.139 0.000 1.142 294 T CB -1.174 67.501 68.868 -0.322 0.000 0.866 294 T HN 0.916 nan 8.240 nan 0.000 0.444 295 A N 1.784 124.616 122.820 0.021 0.000 1.883 295 A HA -0.079 4.242 4.320 0.001 0.000 0.217 295 A C 2.748 180.326 177.584 -0.010 0.000 1.186 295 A CA 2.233 54.270 52.037 -0.001 0.000 0.624 295 A CB -1.258 17.725 19.000 -0.027 0.000 0.822 295 A HN 0.547 nan 8.150 nan 0.000 0.444 296 S N -1.062 114.624 115.700 -0.023 0.000 2.368 296 S HA -0.191 4.279 4.470 0.001 0.000 0.225 296 S C 1.966 176.542 174.600 -0.040 0.000 1.030 296 S CA 1.393 59.536 58.200 -0.096 0.000 0.999 296 S CB -0.690 62.386 63.200 -0.206 0.000 0.844 296 S HN 0.721 nan 8.310 nan 0.000 0.459 297 C N 0.970 120.361 119.300 0.152 0.000 2.429 297 C HA 0.005 4.466 4.460 0.001 0.000 0.277 297 C C 2.501 177.670 174.990 0.298 0.000 1.262 297 C CA 0.409 59.625 59.018 0.329 0.000 1.733 297 C CB -1.325 26.824 27.740 0.681 0.000 2.010 297 C HN 0.496 nan 8.230 nan 0.000 0.483 298 L N 1.844 123.213 121.223 0.243 0.000 2.046 298 L HA -0.020 4.321 4.340 0.001 0.000 0.208 298 L C 2.593 179.442 176.870 -0.035 0.000 1.077 298 L CA 2.321 57.180 54.840 0.031 0.000 0.747 298 L CB -1.064 40.888 42.059 -0.178 0.000 0.896 298 L HN 0.274 nan 8.230 nan 0.000 0.432 299 A N -0.854 121.924 122.820 -0.070 0.000 1.972 299 A HA -0.197 4.123 4.320 0.001 0.000 0.219 299 A C 2.358 179.841 177.584 -0.168 0.000 1.169 299 A CA 1.885 53.848 52.037 -0.122 0.000 0.635 299 A CB -0.887 18.032 19.000 -0.136 0.000 0.810 299 A HN 0.529 nan 8.150 nan 0.000 0.446 300 L N -0.803 120.295 121.223 -0.209 0.000 2.056 300 L HA -0.094 4.247 4.340 0.001 0.000 0.207 300 L C 2.822 179.531 176.870 -0.269 0.000 1.078 300 L CA 1.415 56.057 54.840 -0.330 0.000 0.749 300 L CB -0.375 41.348 42.059 -0.560 0.000 0.901 300 L HN 0.378 nan 8.230 nan 0.000 0.433 301 A N -0.567 122.167 122.820 -0.142 0.000 1.883 301 A HA -0.295 4.026 4.320 0.001 0.000 0.217 301 A C 2.126 179.689 177.584 -0.035 0.000 1.186 301 A CA 2.023 54.060 52.037 0.001 0.000 0.624 301 A CB -0.611 18.543 19.000 0.258 0.000 0.822 301 A HN 0.637 nan 8.150 nan 0.000 0.444 302 Q N -0.830 118.932 119.800 -0.063 0.000 2.079 302 Q HA -0.035 4.306 4.340 0.001 0.000 0.200 302 Q C 2.410 178.335 176.000 -0.124 0.000 0.974 302 Q CA 1.278 57.033 55.803 -0.080 0.000 0.840 302 Q CB -0.380 28.305 28.738 -0.089 0.000 0.898 302 Q HN 0.686 nan 8.270 nan 0.000 0.430 303 A N 0.973 123.685 122.820 -0.180 0.000 1.933 303 A HA -0.131 4.190 4.320 0.001 0.000 0.218 303 A C 2.234 179.664 177.584 -0.256 0.000 1.175 303 A CA 1.614 53.493 52.037 -0.262 0.000 0.628 303 A CB -0.669 18.147 19.000 -0.307 0.000 0.814 303 A HN 0.398 nan 8.150 nan 0.000 0.444 304 A N -0.596 122.120 122.820 -0.174 0.000 1.929 304 A HA -0.039 4.282 4.320 0.001 0.000 0.216 304 A C 2.251 179.804 177.584 -0.050 0.000 1.176 304 A CA 1.327 53.300 52.037 -0.108 0.000 0.628 304 A CB -0.237 18.726 19.000 -0.062 0.000 0.816 304 A HN 0.539 nan 8.150 nan 0.000 0.444 305 R N -0.671 119.805 120.500 -0.039 0.000 2.225 305 R HA 0.107 4.448 4.340 0.001 0.000 0.194 305 R C -0.408 175.898 176.300 0.009 0.000 0.957 305 R CA 0.108 56.210 56.100 0.003 0.000 1.042 305 R CB 0.017 30.327 30.300 0.017 0.000 1.004 305 R HN 0.365 nan 8.270 nan 0.000 0.509 306 D N 1.708 122.099 120.400 -0.015 0.000 2.377 306 D HA 0.153 4.793 4.640 0.001 0.000 0.245 306 D C -2.266 174.064 176.300 0.050 0.000 1.196 306 D CA -1.717 52.285 54.000 0.004 0.000 0.962 306 D CB 0.064 40.851 40.800 -0.022 0.000 1.127 306 D HN -0.186 nan 8.370 nan 0.000 0.471 307 P HA 0.029 nan 4.420 nan 0.000 0.263 307 P C -0.635 176.783 177.300 0.198 0.000 1.175 307 P CA 0.370 63.532 63.100 0.102 0.000 0.761 307 P CB 0.133 31.872 31.700 0.065 0.000 0.794 308 F N 3.442 123.389 119.950 -0.005 0.000 3.361 308 F HA 0.444 4.971 4.527 0.001 0.000 0.390 308 F C 0.691 176.495 175.800 0.006 0.000 1.251 308 F CA 0.307 58.302 58.000 -0.009 0.000 1.260 308 F CB 0.388 39.378 39.000 -0.017 0.000 1.847 308 F HN 0.634 nan 8.300 nan 0.000 0.673 309 G N 5.256 113.970 108.800 -0.143 0.000 2.602 309 G HA2 -0.373 3.587 3.960 0.001 0.000 0.306 309 G HA3 -0.373 3.587 3.960 0.001 0.000 0.306 309 G C 0.720 175.584 174.900 -0.060 0.000 1.301 309 G CA 0.597 45.607 45.100 -0.151 0.000 0.974 309 G HN 0.682 nan 8.290 nan 0.000 0.547 310 K N 0.126 120.490 120.400 -0.061 0.000 2.437 310 K HA 0.339 4.660 4.320 0.001 0.000 0.198 310 K C 0.785 177.389 176.600 0.006 0.000 1.024 310 K CA -0.274 56.004 56.287 -0.015 0.000 1.148 310 K CB -0.033 32.459 32.500 -0.012 0.000 0.860 310 K HN 0.313 nan 8.250 nan 0.000 0.515 311 L N 1.977 123.201 121.223 0.001 0.000 2.397 311 L HA 0.085 4.426 4.340 0.001 0.000 0.271 311 L C 0.480 177.412 176.870 0.103 0.000 1.148 311 L CA -0.525 54.350 54.840 0.059 0.000 0.825 311 L CB 0.160 42.267 42.059 0.081 0.000 1.117 311 L HN 0.159 nan 8.230 nan 0.000 0.456 312 N N 1.291 120.049 118.700 0.097 0.000 2.416 312 N HA 0.145 4.885 4.740 0.001 0.000 0.246 312 N C 0.016 175.592 175.510 0.111 0.000 1.260 312 N CA -0.061 53.044 53.050 0.092 0.000 0.897 312 N CB 0.818 39.354 38.487 0.081 0.000 1.110 312 N HN 0.713 nan 8.380 nan 0.000 0.439 313 A N 0.633 123.506 122.820 0.089 0.000 2.386 313 A HA 0.261 4.582 4.320 0.001 0.000 0.248 313 A C 0.247 177.879 177.584 0.080 0.000 1.082 313 A CA -0.438 51.647 52.037 0.079 0.000 0.789 313 A CB 0.263 19.300 19.000 0.060 0.000 1.025 313 A HN 0.747 nan 8.150 nan 0.000 0.490 314 C N 3.192 122.535 119.300 0.072 0.000 2.329 314 C HA 0.688 5.149 4.460 0.001 0.000 0.329 314 C C -0.240 174.791 174.990 0.068 0.000 1.275 314 C CA -0.966 58.101 59.018 0.080 0.000 1.726 314 C CB -1.180 26.614 27.740 0.091 0.000 2.291 314 C HN 0.640 nan 8.230 nan 0.000 0.514 315 I N 8.576 129.190 120.570 0.074 0.000 2.452 315 I HA 0.266 4.436 4.170 0.001 0.000 0.287 315 I C -1.682 174.483 176.117 0.080 0.000 1.079 315 I CA -1.607 59.733 61.300 0.066 0.000 1.387 315 I CB 0.330 38.364 38.000 0.057 0.000 1.404 315 I HN 0.526 nan 8.210 nan 0.000 0.522 316 P HA 0.071 nan 4.420 nan 0.000 0.271 316 P C -0.587 176.780 177.300 0.112 0.000 1.220 316 P CA -0.202 63.007 63.100 0.181 0.000 0.768 316 P CB 0.490 32.291 31.700 0.168 0.000 0.848 317 T N 5.388 120.010 114.554 0.114 0.000 3.241 317 T HA 0.309 4.660 4.350 0.001 0.000 0.387 317 T C -2.388 172.009 174.700 -0.506 0.000 1.451 317 T CA -1.569 60.451 62.100 -0.132 0.000 1.363 317 T CB 0.552 69.390 68.868 -0.050 0.000 1.074 317 T HN 0.344 nan 8.240 nan 0.000 0.598 318 P HA 0.522 nan 4.420 nan 0.000 0.275 318 P C -1.060 175.870 177.300 -0.617 0.000 1.228 318 P CA -0.425 61.954 63.100 -1.201 0.000 0.786 318 P CB 0.920 32.099 31.700 -0.869 0.000 0.927 319 A N 1.566 124.044 122.820 -0.570 0.000 2.422 319 A HA 0.857 5.178 4.320 0.001 0.000 0.302 319 A C -0.210 177.229 177.584 -0.242 0.000 1.041 319 A CA -0.210 51.634 52.037 -0.321 0.000 0.708 319 A CB 1.722 20.563 19.000 -0.266 0.000 1.257 319 A HN 0.740 nan 8.150 nan 0.000 0.414 320 G N -0.388 108.321 108.800 -0.150 0.000 2.341 320 G HA2 0.515 4.476 3.960 0.001 0.000 0.299 320 G HA3 0.515 4.476 3.960 0.001 0.000 0.299 320 G C 0.230 175.084 174.900 -0.076 0.000 1.274 320 G CA 0.187 45.232 45.100 -0.091 0.000 0.853 320 G HN 1.536 nan 8.290 nan 0.000 0.493 321 G N 0.558 109.321 108.800 -0.063 0.000 3.266 321 G HA2 0.361 4.322 3.960 0.001 0.000 0.238 321 G HA3 0.361 4.322 3.960 0.001 0.000 0.238 321 G C 0.482 175.355 174.900 -0.045 0.000 1.076 321 G CA -0.115 44.954 45.100 -0.051 0.000 1.804 321 G HN 0.483 nan 8.290 nan 0.000 0.600 322 I N 1.752 122.292 120.570 -0.049 0.000 2.578 322 I HA 0.089 4.259 4.170 0.001 0.000 0.286 322 I C 0.819 176.979 176.117 0.071 0.000 1.126 322 I CA 0.448 61.753 61.300 0.008 0.000 1.380 322 I CB -0.653 37.358 38.000 0.019 0.000 1.408 322 I HN 0.269 nan 8.210 nan 0.000 0.532 323 M N 5.180 124.842 119.600 0.103 0.000 2.811 323 M HA 0.363 4.843 4.480 0.001 0.000 0.303 323 M C 1.011 177.434 176.300 0.205 0.000 1.227 323 M CA -0.943 54.435 55.300 0.129 0.000 0.874 323 M CB 1.012 33.648 32.600 0.060 0.000 1.681 323 M HN 0.205 nan 8.290 nan 0.000 0.500 324 L N 1.579 122.914 121.223 0.187 0.000 2.127 324 L HA -0.210 4.130 4.340 0.001 0.000 0.211 324 L C 2.443 179.340 176.870 0.044 0.000 1.089 324 L CA 2.168 57.082 54.840 0.124 0.000 0.757 324 L CB -0.738 41.381 42.059 0.100 0.000 0.899 324 L HN 0.917 nan 8.230 nan 0.000 0.434 325 Q N -2.107 117.722 119.800 0.049 0.000 2.482 325 Q HA -0.043 4.298 4.340 0.001 0.000 0.209 325 Q C 1.431 177.447 176.000 0.027 0.000 0.961 325 Q CA 0.672 56.493 55.803 0.030 0.000 0.945 325 Q CB -0.010 28.744 28.738 0.027 0.000 1.012 325 Q HN 0.312 nan 8.270 nan 0.000 0.515 326 R N -0.299 120.221 120.500 0.033 0.000 2.307 326 R HA 0.184 4.525 4.340 0.001 0.000 0.200 326 R C 1.844 178.151 176.300 0.011 0.000 0.893 326 R CA 0.430 56.544 56.100 0.024 0.000 1.042 326 R CB -0.069 30.243 30.300 0.020 0.000 1.059 326 R HN 0.147 nan 8.270 nan 0.000 0.530 327 V N 2.675 122.573 119.914 -0.028 0.000 2.252 327 V HA -0.320 3.801 4.120 0.001 0.000 0.249 327 V C 1.817 177.860 176.094 -0.086 0.000 1.056 327 V CA 2.095 64.326 62.300 -0.115 0.000 1.022 327 V CB -0.423 31.222 31.823 -0.297 0.000 0.641 327 V HN 0.294 nan 8.190 nan 0.000 0.445 328 N N -0.244 118.445 118.700 -0.018 0.000 2.120 328 N HA -0.189 4.551 4.740 0.001 0.000 0.188 328 N C 1.872 177.409 175.510 0.046 0.000 1.024 328 N CA 1.579 54.659 53.050 0.051 0.000 0.852 328 N CB -0.462 38.119 38.487 0.158 0.000 1.003 328 N HN 0.681 nan 8.380 nan 0.000 0.424 329 E N 1.115 121.354 120.200 0.063 0.000 2.049 329 E HA -0.182 4.169 4.350 0.001 0.000 0.198 329 E C 1.887 178.563 176.600 0.126 0.000 1.007 329 E CA 1.035 57.494 56.400 0.098 0.000 0.809 329 E CB -0.142 29.611 29.700 0.089 0.000 0.749 329 E HN 0.298 nan 8.360 nan 0.000 0.450 330 L N 0.178 121.460 121.223 0.099 0.000 2.156 330 L HA -0.155 4.185 4.340 0.001 0.000 0.208 330 L C 2.492 179.493 176.870 0.219 0.000 1.095 330 L CA 0.183 55.153 54.840 0.217 0.000 0.770 330 L CB -0.173 42.002 42.059 0.194 0.000 0.914 330 L HN 0.236 nan 8.230 nan 0.000 0.439 331 L N -0.414 120.770 121.223 -0.066 0.000 2.156 331 L HA -0.101 4.239 4.340 0.001 0.000 0.208 331 L C 2.604 179.335 176.870 -0.232 0.000 1.095 331 L CA 1.520 56.164 54.840 -0.325 0.000 0.770 331 L CB -0.800 40.641 42.059 -1.029 0.000 0.914 331 L HN 0.120 nan 8.230 nan 0.000 0.439 332 R N -1.919 118.538 120.500 -0.071 0.000 2.092 332 R HA -0.175 4.166 4.340 0.001 0.000 0.231 332 R C 2.202 178.552 176.300 0.082 0.000 1.119 332 R CA 1.345 57.506 56.100 0.101 0.000 0.970 332 R CB -0.454 29.941 30.300 0.158 0.000 0.864 332 R HN 0.187 nan 8.270 nan 0.000 0.440 333 F N -0.117 119.806 119.950 -0.045 0.000 2.060 333 F HA -0.204 4.324 4.527 0.001 0.000 0.295 333 F C 1.451 177.136 175.800 -0.192 0.000 1.120 333 F CA 1.543 59.445 58.000 -0.163 0.000 1.205 333 F CB -0.103 38.749 39.000 -0.246 0.000 0.986 333 F HN -0.066 nan 8.300 nan 0.000 0.470 334 Y N 0.280 120.684 120.300 0.173 0.000 2.500 334 Y HA 0.353 4.904 4.550 0.001 0.000 0.270 334 Y C 1.389 177.294 175.900 0.009 0.000 1.134 334 Y CA 0.312 58.466 58.100 0.090 0.000 1.293 334 Y CB -0.424 38.165 38.460 0.215 0.000 1.063 334 Y HN 0.249 nan 8.280 nan 0.000 0.534 335 G N 0.407 109.280 108.800 0.122 0.000 2.741 335 G HA2 -0.280 3.681 3.960 0.001 0.000 0.222 335 G HA3 -0.280 3.681 3.960 0.001 0.000 0.222 335 G C 0.269 175.220 174.900 0.086 0.000 1.364 335 G CA -0.048 45.106 45.100 0.090 0.000 0.866 335 G HN 0.291 nan 8.290 nan 0.000 0.555 336 Q N -0.419 119.432 119.800 0.086 0.000 2.392 336 Q HA 0.116 4.457 4.340 0.001 0.000 0.203 336 Q C 0.069 176.109 176.000 0.066 0.000 0.917 336 Q CA 0.310 56.156 55.803 0.071 0.000 0.939 336 Q CB 0.417 29.221 28.738 0.110 0.000 1.063 336 Q HN 0.479 nan 8.270 nan 0.000 0.516 337 D N 1.310 121.753 120.400 0.072 0.000 2.619 337 D HA 0.162 4.803 4.640 0.001 0.000 0.224 337 D C -0.930 175.407 176.300 0.060 0.000 1.133 337 D CA 0.314 54.351 54.000 0.063 0.000 1.017 337 D CB 0.581 41.417 40.800 0.060 0.000 1.077 337 D HN -0.101 nan 8.370 nan 0.000 0.503 338 V N 1.245 121.184 119.914 0.041 0.000 3.225 338 V HA 0.452 4.573 4.120 0.001 0.000 0.293 338 V C -1.771 174.322 176.094 -0.002 0.000 1.405 338 V CA -0.925 61.376 62.300 0.002 0.000 1.038 338 V CB 2.708 34.518 31.823 -0.021 0.000 1.123 338 V HN 0.237 nan 8.190 nan 0.000 0.447 339 M N 5.617 125.200 119.600 -0.029 0.000 2.085 339 M HA 0.585 5.066 4.480 0.001 0.000 0.309 339 M C -1.700 174.573 176.300 -0.045 0.000 0.947 339 M CA -0.558 54.737 55.300 -0.008 0.000 0.918 339 M CB 1.234 33.839 32.600 0.007 0.000 1.504 339 M HN 0.617 nan 8.290 nan 0.000 0.420 340 L N 5.336 126.568 121.223 0.016 0.000 2.313 340 L HA 0.300 4.641 4.340 0.001 0.000 0.282 340 L C -0.478 176.390 176.870 -0.003 0.000 1.092 340 L CA -0.677 54.178 54.840 0.025 0.000 0.831 340 L CB 0.605 42.782 42.059 0.196 0.000 1.159 340 L HN 0.612 nan 8.230 nan 0.000 0.442 341 L N 6.332 127.493 121.223 -0.103 0.000 2.278 341 L HA 0.564 4.905 4.340 0.001 0.000 0.287 341 L C -0.231 176.526 176.870 -0.188 0.000 1.072 341 L CA 0.580 55.340 54.840 -0.133 0.000 0.819 341 L CB 0.197 42.174 42.059 -0.138 0.000 1.176 341 L HN 0.538 nan 8.230 nan 0.000 0.435 353 L N 0.600 121.820 121.223 -0.005 0.000 2.093 353 L HA -0.028 4.313 4.340 0.001 0.000 0.208 353 L C 1.790 178.654 176.870 -0.010 0.000 1.085 353 L CA 2.260 57.093 54.840 -0.011 0.000 0.755 353 L CB -0.145 41.904 42.059 -0.016 0.000 0.904 353 L HN 0.275 nan 8.230 nan 0.000 0.435 354 T N -0.704 113.844 114.554 -0.010 0.000 2.708 354 T HA -0.229 4.122 4.350 0.001 0.000 0.266 354 T C 1.706 176.406 174.700 0.001 0.000 1.037 354 T CA 1.589 63.681 62.100 -0.013 0.000 1.146 354 T CB -0.187 68.668 68.868 -0.021 0.000 0.865 354 T HN 0.523 nan 8.240 nan 0.000 0.435 355 E N 0.525 120.728 120.200 0.006 0.000 2.058 355 E HA -0.227 4.124 4.350 0.001 0.000 0.194 355 E C 2.229 178.844 176.600 0.026 0.000 0.997 355 E CA 1.064 57.472 56.400 0.014 0.000 0.801 355 E CB 0.015 29.722 29.700 0.012 0.000 0.746 355 E HN 0.337 nan 8.360 nan 0.000 0.450 356 Q N -0.040 119.774 119.800 0.024 0.000 2.172 356 Q HA -0.050 4.291 4.340 0.001 0.000 0.200 356 Q C 2.076 178.113 176.000 0.061 0.000 0.964 356 Q CA 1.212 57.038 55.803 0.038 0.000 0.855 356 Q CB -0.322 28.430 28.738 0.023 0.000 0.918 356 Q HN 0.392 nan 8.270 nan 0.000 0.444 357 A N 0.891 123.732 122.820 0.035 0.000 1.858 357 A HA -0.152 4.168 4.320 0.001 0.000 0.216 357 A C 2.472 180.115 177.584 0.098 0.000 1.190 357 A CA 1.841 53.904 52.037 0.045 0.000 0.617 357 A CB -0.631 18.370 19.000 0.002 0.000 0.827 357 A HN 0.335 nan 8.150 nan 0.000 0.443 358 S N -0.767 114.970 115.700 0.062 0.000 2.383 358 S HA -0.204 4.267 4.470 0.001 0.000 0.229 358 S C 2.045 176.692 174.600 0.078 0.000 1.030 358 S CA 1.534 59.770 58.200 0.060 0.000 1.002 358 S CB -0.357 62.862 63.200 0.032 0.000 0.829 358 S HN 0.648 nan 8.310 nan 0.000 0.467 359 R N -0.110 120.440 120.500 0.084 0.000 2.120 359 R HA -0.072 4.269 4.340 0.001 0.000 0.234 359 R C 2.053 178.413 176.300 0.101 0.000 1.123 359 R CA 1.206 57.352 56.100 0.076 0.000 0.975 359 R CB -0.308 30.034 30.300 0.070 0.000 0.866 359 R HN 0.451 nan 8.270 nan 0.000 0.446 360 F N 0.196 120.148 119.950 0.004 0.000 2.098 360 F HA -0.130 4.397 4.527 0.001 0.000 0.294 360 F C 1.946 177.752 175.800 0.010 0.000 1.107 360 F CA 1.284 59.287 58.000 0.005 0.000 1.234 360 F CB -0.282 38.716 39.000 -0.003 0.000 1.002 360 F HN -0.220 nan 8.300 nan 0.000 0.472 361 V N 1.222 121.288 119.914 0.253 0.000 2.332 361 V HA -0.360 3.760 4.120 0.001 0.000 0.248 361 V C 2.088 178.200 176.094 0.030 0.000 1.055 361 V CA 2.227 64.614 62.300 0.146 0.000 1.038 361 V CB -0.852 31.051 31.823 0.134 0.000 0.651 361 V HN 0.407 nan 8.190 nan 0.000 0.450 362 N N -0.221 118.493 118.700 0.022 0.000 2.188 362 N HA -0.110 4.631 4.740 0.001 0.000 0.184 362 N C 1.841 177.336 175.510 -0.024 0.000 1.018 362 N CA 0.895 53.948 53.050 0.004 0.000 0.858 362 N CB -0.301 38.193 38.487 0.012 0.000 0.989 362 N HN 0.395 nan 8.380 nan 0.000 0.426 363 K N 1.006 121.365 120.400 -0.069 0.000 2.032 363 K HA -0.054 4.267 4.320 0.001 0.000 0.209 363 K C 2.057 178.596 176.600 -0.102 0.000 1.048 363 K CA 0.694 56.920 56.287 -0.102 0.000 0.927 363 K CB -0.575 31.811 32.500 -0.190 0.000 0.712 363 K HN 0.024 nan 8.250 nan 0.000 0.441 364 V N 1.340 121.143 119.914 -0.186 0.000 2.295 364 V HA -0.241 3.880 4.120 0.001 0.000 0.246 364 V C 2.489 178.589 176.094 0.009 0.000 1.049 364 V CA 1.961 64.188 62.300 -0.122 0.000 1.024 364 V CB -0.808 30.920 31.823 -0.157 0.000 0.648 364 V HN 0.316 nan 8.190 nan 0.000 0.447 365 A N -0.146 122.680 122.820 0.010 0.000 1.940 365 A HA -0.253 4.068 4.320 0.001 0.000 0.219 365 A C 1.889 179.501 177.584 0.047 0.000 1.176 365 A CA 2.067 54.125 52.037 0.036 0.000 0.631 365 A CB -0.555 18.460 19.000 0.026 0.000 0.814 365 A HN 0.553 nan 8.150 nan 0.000 0.446 366 D N -2.218 118.205 120.400 0.038 0.000 2.347 366 D HA 0.021 4.662 4.640 0.001 0.000 0.215 366 D C 0.323 176.644 176.300 0.035 0.000 0.976 366 D CA 0.158 54.173 54.000 0.026 0.000 0.884 366 D CB -0.315 40.491 40.800 0.010 0.000 0.915 366 D HN 0.543 nan 8.370 nan 0.000 0.526 367 Y N 1.283 121.568 120.300 -0.026 0.000 2.632 367 Y HA 0.250 4.801 4.550 0.001 0.000 0.329 367 Y C 1.490 177.389 175.900 -0.003 0.000 1.174 367 Y CA 0.836 58.927 58.100 -0.016 0.000 1.469 367 Y CB 0.414 38.865 38.460 -0.016 0.000 1.242 367 Y HN 0.195 nan 8.280 nan 0.000 0.540 368 G N 4.514 112.847 108.800 -0.778 0.000 2.176 368 G HA2 -0.267 3.694 3.960 0.001 0.000 0.252 368 G HA3 -0.267 3.694 3.960 0.001 0.000 0.252 368 G C -0.291 174.482 174.900 -0.211 0.000 1.024 368 G CA 0.444 45.207 45.100 -0.561 0.000 0.755 368 G HN 0.968 nan 8.290 nan 0.000 0.507 369 Q N -1.213 118.493 119.800 -0.156 0.000 2.484 369 Q HA 0.715 5.056 4.340 0.001 0.000 0.285 369 Q C 0.096 176.053 176.000 -0.072 0.000 1.097 369 Q CA -1.278 54.477 55.803 -0.080 0.000 0.802 369 Q CB 1.546 30.261 28.738 -0.039 0.000 1.444 369 Q HN 0.264 nan 8.270 nan 0.000 0.429 370 R N 1.405 121.876 120.500 -0.048 0.000 2.583 370 R HA 0.013 4.354 4.340 0.001 0.000 0.274 370 R C -0.152 176.128 176.300 -0.033 0.000 0.998 370 R CA 0.510 56.587 56.100 -0.039 0.000 1.081 370 R CB 0.324 30.608 30.300 -0.026 0.000 0.940 370 R HN 0.597 nan 8.270 nan 0.000 0.413 371 E N 0.000 120.181 120.200 -0.031 0.000 2.725 371 E HA 0.000 4.351 4.350 0.001 0.000 0.291 371 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 371 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 371 E HN 0.000 nan 8.360 nan 0.000 0.440