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 1mg3_1_M DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE AAAVTQQFVI DGEAGRVIGM IDGGFLPNPV VADDGSFIAH ASTVFSRIAR DATA SEQUENCE GERTDYVEVF DPVTLLPTAD IELPDAPRFL VGTYPWMTSL TPDGKTLLFY DATA SEQUENCE QFSPAPAVGV VDLEGKAFKR MLDVPDCYHI FPTAPDTFFM HCRDGSLAKV DATA SEQUENCE AFGTEGTPEI THTEVFHPED EFLINHPAYS QKAGRLVWPT YTGKIHQIDL DATA SEQUENCE SSGDAKFLPA VEALTEAERA DGWRPGGWQQ VAYHRALDRI YLLVDQRDEW DATA SEQUENCE RHKTASRFVV VLDAKTGERL AKFEMGHEID SINVSQDEKP LLYALSTGDK DATA SEQUENCE TLYIHDAESG EELRSVNQLG HGPQVITTAD MG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.595 176.600 -0.008 0.000 1.382 5 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 5 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 6 A N 1.247 124.059 122.820 -0.013 0.000 2.319 6 A HA 0.670 4.990 4.320 0.000 0.000 0.310 6 A C -0.659 176.912 177.584 -0.022 0.000 1.152 6 A CA -0.453 51.575 52.037 -0.015 0.000 0.783 6 A CB 1.109 20.099 19.000 -0.015 0.000 1.184 6 A HN 0.223 nan 8.150 nan 0.000 0.474 7 E N 1.361 121.551 120.200 -0.018 0.000 2.187 7 E HA 0.457 4.807 4.350 0.000 0.000 0.268 7 E C -0.020 176.567 176.600 -0.021 0.000 0.896 7 E CA -0.657 55.729 56.400 -0.022 0.000 0.766 7 E CB 1.999 31.689 29.700 -0.017 0.000 1.142 7 E HN 0.783 nan 8.360 nan 0.000 0.408 8 T N -0.763 113.773 114.554 -0.030 0.000 2.828 8 T HA -0.017 4.333 4.350 0.000 0.000 0.290 8 T C 1.145 175.834 174.700 -0.018 0.000 1.019 8 T CA -0.364 61.721 62.100 -0.024 0.000 1.031 8 T CB 1.529 70.371 68.868 -0.043 0.000 1.001 8 T HN 0.570 nan 8.240 nan 0.000 0.531 9 Q N 0.790 120.584 119.800 -0.011 0.000 2.096 9 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 9 Q C 2.397 178.387 176.000 -0.016 0.000 0.982 9 Q CA 1.816 57.612 55.803 -0.011 0.000 0.850 9 Q CB -0.757 27.976 28.738 -0.009 0.000 0.901 9 Q HN 0.935 nan 8.270 nan 0.000 0.422 10 A N 0.648 123.456 122.820 -0.021 0.000 1.933 10 A HA -0.257 4.063 4.320 0.000 0.000 0.218 10 A C 1.966 179.536 177.584 -0.023 0.000 1.175 10 A CA 1.628 53.651 52.037 -0.023 0.000 0.628 10 A CB -0.726 18.258 19.000 -0.027 0.000 0.814 10 A HN 0.611 nan 8.150 nan 0.000 0.444 11 Q N -0.551 119.233 119.800 -0.027 0.000 2.135 11 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 11 Q C 1.983 177.971 176.000 -0.020 0.000 0.981 11 Q CA 1.985 57.772 55.803 -0.027 0.000 0.856 11 Q CB -0.121 28.596 28.738 -0.034 0.000 0.902 11 Q HN 0.804 nan 8.270 nan 0.000 0.425 12 E N -1.022 119.168 120.200 -0.018 0.000 2.028 12 E HA -0.128 4.222 4.350 0.000 0.000 0.190 12 E C 1.897 178.489 176.600 -0.013 0.000 0.984 12 E CA 1.568 57.960 56.400 -0.014 0.000 0.800 12 E CB 0.110 29.803 29.700 -0.012 0.000 0.758 12 E HN 0.336 nan 8.360 nan 0.000 0.448 13 T N 1.124 115.670 114.554 -0.013 0.000 2.665 13 T HA -0.249 4.101 4.350 0.000 0.000 0.268 13 T C 1.816 176.509 174.700 -0.012 0.000 1.035 13 T CA 1.766 63.858 62.100 -0.012 0.000 1.151 13 T CB -0.281 68.579 68.868 -0.013 0.000 0.862 13 T HN 0.253 nan 8.240 nan 0.000 0.438 14 Q N 0.145 119.936 119.800 -0.014 0.000 2.061 14 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 14 Q C 2.790 178.782 176.000 -0.012 0.000 0.984 14 Q CA 1.461 57.256 55.803 -0.014 0.000 0.846 14 Q CB -0.578 28.150 28.738 -0.016 0.000 0.902 14 Q HN 0.608 nan 8.270 nan 0.000 0.421 15 G N 0.804 109.596 108.800 -0.012 0.000 2.440 15 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 15 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 15 G C 1.247 176.142 174.900 -0.009 0.000 1.154 15 G CA 0.767 45.861 45.100 -0.010 0.000 0.767 15 G HN 0.307 nan 8.290 nan 0.000 0.552 16 Q N 0.051 119.845 119.800 -0.009 0.000 2.167 16 Q HA 0.126 4.466 4.340 0.000 0.000 0.202 16 Q C 2.934 178.930 176.000 -0.007 0.000 0.970 16 Q CA 1.039 56.837 55.803 -0.007 0.000 0.855 16 Q CB -0.175 28.558 28.738 -0.007 0.000 0.911 16 Q HN 0.489 nan 8.270 nan 0.000 0.438 17 A N 0.849 123.664 122.820 -0.008 0.000 1.929 17 A HA -0.011 4.309 4.320 0.000 0.000 0.216 17 A C 2.227 179.807 177.584 -0.007 0.000 1.176 17 A CA 1.337 53.370 52.037 -0.007 0.000 0.628 17 A CB -0.548 18.447 19.000 -0.008 0.000 0.816 17 A HN 0.368 nan 8.150 nan 0.000 0.444 18 A N -0.275 122.541 122.820 -0.007 0.000 1.968 18 A HA 0.288 4.608 4.320 0.000 0.000 0.217 18 A C 2.398 179.978 177.584 -0.006 0.000 1.169 18 A CA 1.660 53.693 52.037 -0.007 0.000 0.638 18 A CB -0.721 18.274 19.000 -0.008 0.000 0.812 18 A HN 0.878 nan 8.150 nan 0.000 0.446 19 A N -0.249 122.567 122.820 -0.006 0.000 1.872 19 A HA -0.055 4.265 4.320 0.000 0.000 0.214 19 A C 2.166 179.747 177.584 -0.004 0.000 1.187 19 A CA 1.732 53.766 52.037 -0.005 0.000 0.614 19 A CB -0.408 18.589 19.000 -0.005 0.000 0.826 19 A HN 0.396 nan 8.150 nan 0.000 0.442 20 R N 0.010 120.508 120.500 -0.005 0.000 2.094 20 R HA -0.117 4.223 4.340 0.000 0.000 0.239 20 R C 2.367 178.665 176.300 -0.004 0.000 1.137 20 R CA 1.956 58.054 56.100 -0.004 0.000 0.943 20 R CB -0.852 29.445 30.300 -0.004 0.000 0.850 20 R HN 0.478 nan 8.270 nan 0.000 0.433 21 A N 0.077 122.895 122.820 -0.004 0.000 1.865 21 A HA -0.137 4.183 4.320 0.000 0.000 0.217 21 A C 2.352 179.934 177.584 -0.003 0.000 1.191 21 A CA 2.088 54.123 52.037 -0.004 0.000 0.623 21 A CB -1.287 17.711 19.000 -0.004 0.000 0.826 21 A HN 0.458 nan 8.150 nan 0.000 0.444 22 A N -0.137 122.681 122.820 -0.004 0.000 1.884 22 A HA -0.022 4.298 4.320 0.000 0.000 0.219 22 A C 2.561 180.144 177.584 -0.003 0.000 1.197 22 A CA 2.976 55.011 52.037 -0.003 0.000 0.637 22 A CB -1.273 17.725 19.000 -0.004 0.000 0.827 22 A HN 1.226 nan 8.150 nan 0.000 0.450 23 A N -0.441 122.377 122.820 -0.003 0.000 1.845 23 A HA 0.145 4.465 4.320 0.000 0.000 0.215 23 A C 2.583 180.166 177.584 -0.002 0.000 1.195 23 A CA 2.500 54.535 52.037 -0.003 0.000 0.616 23 A CB -1.278 17.720 19.000 -0.003 0.000 0.832 23 A HN 1.287 nan 8.150 nan 0.000 0.443 24 A N -0.117 122.701 122.820 -0.002 0.000 1.948 24 A HA -0.235 4.085 4.320 0.000 0.000 0.220 24 A C 1.742 179.325 177.584 -0.002 0.000 1.177 24 A CA 2.112 54.148 52.037 -0.002 0.000 0.636 24 A CB -0.679 18.320 19.000 -0.002 0.000 0.815 24 A HN 0.498 nan 8.150 nan 0.000 0.449 25 D N -0.333 120.066 120.400 -0.002 0.000 2.117 25 D HA -0.103 4.537 4.640 0.000 0.000 0.198 25 D C 1.929 178.228 176.300 -0.002 0.000 0.982 25 D CA 0.787 54.786 54.000 -0.002 0.000 0.828 25 D CB -0.349 40.450 40.800 -0.002 0.000 0.967 25 D HN 0.438 nan 8.370 nan 0.000 0.464 26 L N 0.752 121.974 121.223 -0.002 0.000 1.948 26 L HA -0.189 4.151 4.340 0.000 0.000 0.212 26 L C 2.297 179.166 176.870 -0.001 0.000 1.074 26 L CA 1.492 56.331 54.840 -0.002 0.000 0.753 26 L CB -0.441 41.617 42.059 -0.002 0.000 0.888 26 L HN -0.010 nan 8.230 nan 0.000 0.432 27 A N -0.473 122.346 122.820 -0.001 0.000 2.104 27 A HA -0.240 4.080 4.320 0.000 0.000 0.223 27 A C 1.965 179.548 177.584 -0.001 0.000 1.164 27 A CA 1.937 53.973 52.037 -0.001 0.000 0.659 27 A CB -0.710 18.289 19.000 -0.001 0.000 0.808 27 A HN 0.592 nan 8.150 nan 0.000 0.465 28 A N -2.432 120.387 122.820 -0.001 0.000 2.387 28 A HA 0.467 4.787 4.320 0.000 0.000 0.234 28 A C 1.623 179.207 177.584 -0.001 0.000 1.253 28 A CA 0.972 53.008 52.037 -0.001 0.000 0.894 28 A CB -0.643 18.356 19.000 -0.001 0.000 0.963 28 A HN 1.913 nan 8.150 nan 0.000 0.508 29 G N -0.709 108.090 108.800 -0.001 0.000 2.143 29 G HA2 -0.240 3.720 3.960 0.000 0.000 0.249 29 G HA3 -0.240 3.720 3.960 0.000 0.000 0.249 29 G C -0.007 174.893 174.900 -0.001 0.000 0.981 29 G CA 0.241 45.341 45.100 -0.001 0.000 0.665 29 G HN 0.605 nan 8.290 nan 0.000 0.528 30 Q N 0.651 120.450 119.800 -0.001 0.000 2.288 30 Q HA 0.427 4.767 4.340 0.000 0.000 0.254 30 Q C -0.658 175.341 176.000 -0.001 0.000 0.932 30 Q CA -0.375 55.428 55.803 -0.001 0.000 0.902 30 Q CB 0.991 29.728 28.738 -0.001 0.000 1.203 30 Q HN 0.311 nan 8.270 nan 0.000 0.415 31 D N 1.803 122.203 120.400 -0.001 0.000 2.175 31 D HA 0.158 4.798 4.640 0.000 0.000 0.248 31 D C -0.814 175.486 176.300 -0.001 0.000 1.047 31 D CA -0.385 53.615 54.000 -0.001 0.000 0.883 31 D CB 1.186 41.986 40.800 -0.001 0.000 1.180 31 D HN 0.312 nan 8.370 nan 0.000 0.438 32 D N 1.517 121.916 120.400 -0.001 0.000 2.371 32 D HA 0.114 4.754 4.640 0.000 0.000 0.256 32 D C -0.053 176.246 176.300 -0.001 0.000 1.193 32 D CA 0.389 54.388 54.000 -0.001 0.000 0.881 32 D CB 0.729 41.528 40.800 -0.002 0.000 1.143 32 D HN 0.268 nan 8.370 nan 0.000 0.473 33 E N 2.716 122.915 120.200 -0.001 0.000 2.675 33 E HA 0.273 4.623 4.350 0.000 0.000 0.236 33 E C -2.207 174.393 176.600 -0.001 0.000 1.059 33 E CA -1.544 54.855 56.400 -0.001 0.000 0.775 33 E CB 1.119 30.819 29.700 -0.000 0.000 1.356 33 E HN 0.151 nan 8.360 nan 0.000 0.403 34 P HA 0.002 nan 4.420 nan 0.000 0.265 34 P C -0.291 177.008 177.300 -0.001 0.000 1.187 34 P CA 0.247 63.346 63.100 -0.001 0.000 0.766 34 P CB 0.600 32.299 31.700 -0.002 0.000 0.820 35 R N 0.805 121.305 120.500 -0.001 0.000 2.902 35 R HA 0.637 4.977 4.340 0.000 0.000 0.264 35 R C -1.302 174.997 176.300 -0.001 0.000 1.059 35 R CA -1.013 55.087 56.100 -0.000 0.000 0.935 35 R CB 0.733 31.033 30.300 0.000 0.000 1.325 35 R HN 0.179 nan 8.270 nan 0.000 0.438 36 I N 2.000 122.570 120.570 0.000 0.000 2.355 36 I HA 0.237 4.407 4.170 0.000 0.000 0.288 36 I C -0.342 175.775 176.117 0.000 0.000 0.999 36 I CA -1.177 60.123 61.300 0.000 0.000 1.163 36 I CB 1.541 39.543 38.000 0.002 0.000 1.316 36 I HN 0.293 nan 8.210 nan 0.000 0.454 37 L N 5.984 127.205 121.223 -0.003 0.000 2.476 37 L HA 0.214 4.554 4.340 0.000 0.000 0.264 37 L C 0.413 177.282 176.870 -0.001 0.000 1.224 37 L CA 0.404 55.242 54.840 -0.003 0.000 0.821 37 L CB -0.129 41.925 42.059 -0.007 0.000 1.101 37 L HN 0.577 nan 8.230 nan 0.000 0.488 38 E N -0.155 120.045 120.200 0.000 0.000 2.222 38 E HA 0.591 4.941 4.350 0.000 0.000 0.267 38 E C -0.869 175.731 176.600 -0.001 0.000 0.884 38 E CA -0.917 55.486 56.400 0.004 0.000 0.764 38 E CB 1.857 31.563 29.700 0.009 0.000 1.169 38 E HN 0.722 nan 8.360 nan 0.000 0.413 39 A N 4.442 127.260 122.820 -0.003 0.000 2.425 39 A HA 0.302 4.622 4.320 0.000 0.000 0.242 39 A C -2.086 175.493 177.584 -0.007 0.000 1.077 39 A CA -0.937 51.091 52.037 -0.014 0.000 0.781 39 A CB -0.257 18.729 19.000 -0.022 0.000 1.020 39 A HN 0.394 nan 8.150 nan 0.000 0.494 40 P HA 0.268 nan 4.420 nan 0.000 0.272 40 P C -0.079 177.221 177.300 -0.001 0.000 1.223 40 P CA 0.134 63.229 63.100 -0.008 0.000 0.784 40 P CB 0.527 32.218 31.700 -0.014 0.000 0.923 41 A N 4.378 127.203 122.820 0.008 0.000 2.565 41 A HA 0.204 4.525 4.320 0.000 0.000 0.237 41 A C -1.620 175.974 177.584 0.016 0.000 1.053 41 A CA -0.735 51.313 52.037 0.018 0.000 0.755 41 A CB -1.462 17.550 19.000 0.020 0.000 0.980 41 A HN 0.462 nan 8.150 nan 0.000 0.506 42 P HA 0.251 nan 4.420 nan 0.000 0.268 42 P C -1.071 176.248 177.300 0.032 0.000 1.204 42 P CA 0.139 63.260 63.100 0.034 0.000 0.768 42 P CB 0.868 32.609 31.700 0.068 0.000 0.842 43 D N 0.578 120.995 120.400 0.029 0.000 2.652 43 D HA 0.401 5.041 4.640 0.000 0.000 0.285 43 D C 0.985 177.313 176.300 0.047 0.000 1.173 43 D CA -0.936 53.084 54.000 0.033 0.000 0.981 43 D CB 0.116 40.931 40.800 0.025 0.000 1.440 43 D HN 0.164 nan 8.370 nan 0.000 0.485 44 A N -0.320 122.530 122.820 0.051 0.000 1.986 44 A HA -0.202 4.118 4.320 0.000 0.000 0.220 44 A C 1.779 179.420 177.584 0.095 0.000 1.171 44 A CA 1.256 53.335 52.037 0.069 0.000 0.640 44 A CB -0.589 18.448 19.000 0.062 0.000 0.811 44 A HN 0.393 nan 8.150 nan 0.000 0.451 45 R N -0.681 119.867 120.500 0.080 0.000 2.313 45 R HA 0.086 4.426 4.340 0.000 0.000 0.199 45 R C 0.729 177.083 176.300 0.090 0.000 0.958 45 R CA 0.069 56.235 56.100 0.111 0.000 1.047 45 R CB -0.628 29.715 30.300 0.073 0.000 0.955 45 R HN 0.573 nan 8.270 nan 0.000 0.481 46 R N 0.814 121.332 120.500 0.029 0.000 2.389 46 R HA 0.200 4.540 4.340 0.000 0.000 0.295 46 R C -0.871 175.360 176.300 -0.115 0.000 1.075 46 R CA 0.032 56.084 56.100 -0.079 0.000 1.005 46 R CB 0.880 31.122 30.300 -0.097 0.000 0.987 46 R HN -0.140 nan 8.270 nan 0.000 0.452 47 V N 6.258 126.000 119.914 -0.287 0.000 2.638 47 V HA 0.430 4.550 4.120 0.000 0.000 0.306 47 V C -1.682 174.179 176.094 -0.388 0.000 1.052 47 V CA -0.678 61.407 62.300 -0.360 0.000 0.885 47 V CB 1.558 32.890 31.823 -0.819 0.000 0.999 47 V HN 0.754 nan 8.190 nan 0.000 0.424 48 Y N 4.563 124.751 120.300 -0.186 0.000 2.342 48 Y HA 0.685 5.235 4.550 0.000 0.000 0.334 48 Y C 0.170 176.010 175.900 -0.101 0.000 1.067 48 Y CA -0.736 57.294 58.100 -0.118 0.000 1.128 48 Y CB 2.016 40.416 38.460 -0.100 0.000 1.200 48 Y HN 0.400 nan 8.280 nan 0.000 0.464 49 V N 3.990 123.957 119.914 0.088 0.000 2.407 49 V HA 0.360 4.480 4.120 0.000 0.000 0.291 49 V C -0.781 175.397 176.094 0.141 0.000 1.018 49 V CA -1.087 61.249 62.300 0.060 0.000 0.842 49 V CB 1.363 33.167 31.823 -0.032 0.000 0.996 49 V HN 0.732 nan 8.190 nan 0.000 0.426 50 N N 2.606 121.362 118.700 0.094 0.000 2.443 50 N HA 0.535 5.275 4.740 0.000 0.000 0.295 50 N C -1.006 174.538 175.510 0.056 0.000 1.076 50 N CA -0.567 52.540 53.050 0.095 0.000 0.919 50 N CB 1.563 40.088 38.487 0.065 0.000 1.176 50 N HN 0.759 nan 8.380 nan 0.000 0.487 51 D N 1.425 121.867 120.400 0.069 0.000 2.420 51 D HA 0.376 5.016 4.640 0.000 0.000 0.255 51 D C -2.245 174.043 176.300 -0.019 0.000 1.185 51 D CA -2.145 51.857 54.000 0.004 0.000 0.904 51 D CB 1.498 42.334 40.800 0.060 0.000 1.102 51 D HN 0.211 nan 8.370 nan 0.000 0.534 52 P HA 0.078 nan 4.420 nan 0.000 0.230 52 P C 0.209 177.472 177.300 -0.061 0.000 1.158 52 P CA 0.917 63.969 63.100 -0.080 0.000 0.769 52 P CB 0.093 31.715 31.700 -0.129 0.000 0.807 53 A N -0.453 122.300 122.820 -0.111 0.000 2.745 53 A HA -0.250 4.070 4.320 0.000 0.000 0.296 53 A C 0.161 177.728 177.584 -0.029 0.000 1.500 53 A CA 0.930 52.937 52.037 -0.050 0.000 0.766 53 A CB -2.836 16.248 19.000 0.139 0.000 1.030 53 A HN 0.488 nan 8.150 nan 0.000 0.489 54 H N -3.136 115.928 119.070 -0.010 0.000 2.692 54 H HA -0.115 4.441 4.556 0.000 0.000 0.316 54 H C 1.154 176.494 175.328 0.020 0.000 1.176 54 H CA 1.762 57.793 56.048 -0.028 0.000 1.142 54 H CB -2.105 27.641 29.762 -0.027 0.000 1.475 54 H HN 2.390 nan 8.280 nan 0.000 0.423 55 A N -2.107 120.772 122.820 0.097 0.000 2.846 55 A HA -0.035 4.285 4.320 0.000 0.000 0.287 55 A C 1.192 178.980 177.584 0.341 0.000 1.469 55 A CA 1.317 53.471 52.037 0.196 0.000 0.757 55 A CB -1.619 17.507 19.000 0.209 0.000 1.033 55 A HN 1.636 nan 8.150 nan 0.000 0.516 56 A N -0.606 122.353 122.820 0.232 0.000 2.280 56 A HA 0.798 5.118 4.320 0.000 0.000 0.268 56 A C 1.667 179.404 177.584 0.255 0.000 1.111 56 A CA 0.595 52.740 52.037 0.179 0.000 0.814 56 A CB -0.042 19.030 19.000 0.120 0.000 1.093 56 A HN 2.024 nan 8.150 nan 0.000 0.498 57 A N -0.439 122.451 122.820 0.117 0.000 1.968 57 A HA 0.318 4.639 4.320 0.000 0.000 0.217 57 A C 1.010 178.708 177.584 0.190 0.000 1.169 57 A CA 1.742 53.840 52.037 0.101 0.000 0.638 57 A CB -0.945 18.059 19.000 0.006 0.000 0.812 57 A HN 1.904 nan 8.150 nan 0.000 0.446 58 V N -2.438 117.565 119.914 0.150 0.000 2.769 58 V HA 0.787 4.907 4.120 0.000 0.000 0.312 58 V C -0.420 175.753 176.094 0.133 0.000 1.061 58 V CA -0.017 62.365 62.300 0.138 0.000 0.931 58 V CB 1.332 33.219 31.823 0.106 0.000 1.010 58 V HN 0.496 nan 8.190 nan 0.000 0.433 59 T N 1.558 116.178 114.554 0.109 0.000 2.864 59 T HA 0.769 5.119 4.350 0.000 0.000 0.289 59 T C -0.817 173.917 174.700 0.057 0.000 1.082 59 T CA -0.835 61.317 62.100 0.088 0.000 1.009 59 T CB 2.175 71.080 68.868 0.060 0.000 1.234 59 T HN 0.878 nan 8.240 nan 0.000 0.526 60 Q N 0.015 119.842 119.800 0.046 0.000 2.389 60 Q HA 0.481 4.821 4.340 0.000 0.000 0.277 60 Q C -1.464 174.512 176.000 -0.041 0.000 1.082 60 Q CA -0.809 54.965 55.803 -0.048 0.000 0.810 60 Q CB 3.190 31.861 28.738 -0.112 0.000 1.374 60 Q HN 0.753 nan 8.270 nan 0.000 0.422 61 Q N 1.675 121.361 119.800 -0.191 0.000 2.333 61 Q HA 0.518 4.858 4.340 0.000 0.000 0.267 61 Q C -1.693 174.137 176.000 -0.283 0.000 1.012 61 Q CA -0.508 55.239 55.803 -0.093 0.000 0.824 61 Q CB 1.066 29.758 28.738 -0.077 0.000 1.290 61 Q HN 0.485 nan 8.270 nan 0.000 0.449 62 F N 2.823 122.730 119.950 -0.071 0.000 2.402 62 F HA 0.352 4.879 4.527 0.000 0.000 0.355 62 F C -0.372 175.331 175.800 -0.161 0.000 1.123 62 F CA -0.772 57.162 58.000 -0.110 0.000 1.021 62 F CB 1.596 40.524 39.000 -0.120 0.000 1.160 62 F HN 0.229 nan 8.300 nan 0.000 0.451 63 V N 5.759 125.612 119.914 -0.102 0.000 2.432 63 V HA 0.353 4.473 4.120 0.000 0.000 0.271 63 V C 0.230 176.183 176.094 -0.234 0.000 1.046 63 V CA -0.378 61.732 62.300 -0.316 0.000 0.945 63 V CB 0.722 32.361 31.823 -0.307 0.000 0.992 63 V HN 0.547 nan 8.190 nan 0.000 0.471 64 I N 3.419 123.808 120.570 -0.301 0.000 2.608 64 I HA 0.378 4.548 4.170 0.000 0.000 0.295 64 I C -0.647 175.364 176.117 -0.176 0.000 1.049 64 I CA -0.684 60.503 61.300 -0.189 0.000 1.063 64 I CB 2.392 40.300 38.000 -0.153 0.000 1.248 64 I HN 0.492 nan 8.210 nan 0.000 0.424 65 D N 4.252 124.592 120.400 -0.101 0.000 2.393 65 D HA 0.192 4.832 4.640 0.000 0.000 0.232 65 D C 1.144 177.438 176.300 -0.010 0.000 1.192 65 D CA -0.188 53.777 54.000 -0.058 0.000 0.882 65 D CB 1.551 42.326 40.800 -0.041 0.000 1.038 65 D HN 0.698 nan 8.370 nan 0.000 0.499 66 G N 3.602 112.428 108.800 0.043 0.000 2.442 66 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 66 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 66 G C 1.292 176.248 174.900 0.094 0.000 1.141 66 G CA 0.809 46.010 45.100 0.169 0.000 0.763 66 G HN 0.524 nan 8.290 nan 0.000 0.554 67 E N 1.220 121.452 120.200 0.052 0.000 2.023 67 E HA -0.031 4.319 4.350 0.000 0.000 0.196 67 E C 2.598 179.201 176.600 0.005 0.000 1.003 67 E CA 1.771 58.182 56.400 0.020 0.000 0.809 67 E CB -0.658 29.050 29.700 0.012 0.000 0.755 67 E HN 0.284 nan 8.360 nan 0.000 0.449 68 A N -0.769 122.051 122.820 -0.000 0.000 2.178 68 A HA 0.338 4.658 4.320 0.000 0.000 0.211 68 A C 1.532 179.108 177.584 -0.013 0.000 1.157 68 A CA 0.867 52.899 52.037 -0.010 0.000 0.780 68 A CB -0.602 18.389 19.000 -0.014 0.000 0.828 68 A HN 0.556 nan 8.150 nan 0.000 0.476 69 G N -0.369 108.426 108.800 -0.008 0.000 2.333 69 G HA2 -0.253 3.707 3.960 0.000 0.000 0.296 69 G HA3 -0.253 3.707 3.960 0.000 0.000 0.296 69 G C 0.005 174.885 174.900 -0.033 0.000 1.059 69 G CA 0.590 45.679 45.100 -0.018 0.000 1.050 69 G HN 0.849 nan 8.290 nan 0.000 0.508 70 R N -0.549 119.931 120.500 -0.035 0.000 2.686 70 R HA 0.593 4.933 4.340 0.000 0.000 0.283 70 R C -0.352 175.923 176.300 -0.041 0.000 0.978 70 R CA -0.853 55.226 56.100 -0.036 0.000 0.897 70 R CB 1.794 32.077 30.300 -0.029 0.000 1.192 70 R HN 0.127 nan 8.270 nan 0.000 0.457 71 V N 6.755 126.653 119.914 -0.026 0.000 2.408 71 V HA 0.133 4.253 4.120 0.000 0.000 0.267 71 V C 1.261 177.337 176.094 -0.031 0.000 1.047 71 V CA -0.040 62.253 62.300 -0.011 0.000 0.937 71 V CB 1.003 32.854 31.823 0.048 0.000 0.999 71 V HN 0.748 nan 8.190 nan 0.000 0.472 72 I N 2.013 122.548 120.570 -0.058 0.000 4.018 72 I HA 0.691 4.861 4.170 0.000 0.000 0.337 72 I C 0.721 176.796 176.117 -0.070 0.000 1.327 72 I CA 0.220 61.483 61.300 -0.062 0.000 1.100 72 I CB 0.462 38.417 38.000 -0.074 0.000 1.025 72 I HN 0.626 nan 8.210 nan 0.000 0.396 73 G N 1.040 109.788 108.800 -0.087 0.000 2.356 73 G HA2 0.586 4.546 3.960 0.000 0.000 0.294 73 G HA3 0.586 4.546 3.960 0.000 0.000 0.294 73 G C -1.637 173.167 174.900 -0.161 0.000 1.423 73 G CA -0.770 44.267 45.100 -0.105 0.000 0.806 73 G HN 0.047 nan 8.290 nan 0.000 0.527 74 M N -0.282 119.200 119.600 -0.196 0.000 2.578 74 M HA 0.601 5.081 4.480 0.000 0.000 0.276 74 M C -1.503 174.639 176.300 -0.263 0.000 1.245 74 M CA -0.579 54.535 55.300 -0.309 0.000 0.871 74 M CB 3.137 35.486 32.600 -0.418 0.000 1.722 74 M HN 0.374 nan 8.290 nan 0.000 0.473 75 I N 1.380 121.768 120.570 -0.304 0.000 2.529 75 I HA 0.234 4.404 4.170 0.000 0.000 0.284 75 I C -0.999 175.011 176.117 -0.179 0.000 1.088 75 I CA -0.764 60.356 61.300 -0.301 0.000 1.062 75 I CB 1.871 39.523 38.000 -0.580 0.000 1.218 75 I HN 0.553 nan 8.210 nan 0.000 0.442 76 D N 4.273 124.636 120.400 -0.063 0.000 2.368 76 D HA 0.459 5.099 4.640 0.000 0.000 0.240 76 D C 0.269 176.661 176.300 0.153 0.000 1.169 76 D CA 0.525 54.541 54.000 0.026 0.000 0.906 76 D CB 1.646 42.480 40.800 0.056 0.000 1.187 76 D HN 0.714 nan 8.370 nan 0.000 0.435 77 G N -1.428 107.452 108.800 0.133 0.000 2.684 77 G HA2 0.560 4.520 3.960 0.000 0.000 0.290 77 G HA3 0.560 4.520 3.960 0.000 0.000 0.290 77 G C -0.135 174.824 174.900 0.098 0.000 1.425 77 G CA -0.380 44.802 45.100 0.138 0.000 0.822 77 G HN 0.471 nan 8.290 nan 0.000 0.482 78 G N -0.815 108.016 108.800 0.052 0.000 2.714 78 G HA2 0.457 4.417 3.960 0.000 0.000 0.197 78 G HA3 0.457 4.417 3.960 0.000 0.000 0.197 78 G C -0.593 174.405 174.900 0.163 0.000 1.449 78 G CA -0.680 44.491 45.100 0.118 0.000 1.065 78 G HN 0.558 nan 8.290 nan 0.000 0.575 79 F N 0.693 120.659 119.950 0.026 0.000 2.504 79 F HA 0.311 4.838 4.527 0.000 0.000 0.369 79 F C 0.578 176.359 175.800 -0.031 0.000 1.082 79 F CA -1.425 56.605 58.000 0.049 0.000 1.216 79 F CB 0.177 39.287 39.000 0.184 0.000 1.108 79 F HN 0.083 nan 8.300 nan 0.000 0.554 80 L N 6.498 127.494 121.223 -0.378 0.000 4.054 80 L HA -0.212 4.128 4.340 0.000 0.000 0.475 80 L C -2.018 174.671 176.870 -0.302 0.000 1.166 80 L CA 0.018 54.590 54.840 -0.447 0.000 0.688 80 L CB -2.354 39.233 42.059 -0.786 0.000 1.512 80 L HN 0.445 nan 8.230 nan 0.000 0.799 81 P HA 0.067 nan 4.420 nan 0.000 0.274 81 P C -0.050 177.153 177.300 -0.161 0.000 1.237 81 P CA -0.268 62.690 63.100 -0.236 0.000 0.793 81 P CB 0.827 32.355 31.700 -0.288 0.000 0.977 82 N N 2.418 121.025 118.700 -0.156 0.000 2.501 82 N HA 0.272 5.012 4.740 0.000 0.000 0.245 82 N C -2.319 173.176 175.510 -0.025 0.000 0.974 82 N CA -1.318 51.681 53.050 -0.085 0.000 0.941 82 N CB 1.333 39.774 38.487 -0.077 0.000 1.122 82 N HN 0.343 nan 8.380 nan 0.000 0.507 83 P HA 0.221 nan 4.420 nan 0.000 0.288 83 P C -0.568 176.677 177.300 -0.091 0.000 1.267 83 P CA -0.410 62.681 63.100 -0.016 0.000 0.815 83 P CB 1.616 33.295 31.700 -0.035 0.000 0.989 84 V N 0.336 120.195 119.914 -0.092 0.000 3.078 84 V HA 0.784 4.904 4.120 0.000 0.000 0.311 84 V C -0.919 175.044 176.094 -0.220 0.000 1.138 84 V CA -1.041 61.175 62.300 -0.140 0.000 1.007 84 V CB 2.145 33.946 31.823 -0.037 0.000 1.045 84 V HN 0.286 nan 8.190 nan 0.000 0.432 85 V N 1.470 121.216 119.914 -0.279 0.000 2.733 85 V HA 0.803 4.923 4.120 0.000 0.000 0.306 85 V C 0.456 176.326 176.094 -0.374 0.000 1.084 85 V CA -0.141 61.919 62.300 -0.401 0.000 0.905 85 V CB 1.732 33.251 31.823 -0.506 0.000 1.010 85 V HN 1.521 nan 8.190 nan 0.000 0.424 86 A N 2.199 124.657 122.820 -0.602 0.000 2.440 86 A HA 0.325 4.645 4.320 0.000 0.000 0.251 86 A C 0.947 178.369 177.584 -0.270 0.000 1.089 86 A CA -0.121 51.584 52.037 -0.554 0.000 0.779 86 A CB 0.049 18.444 19.000 -1.008 0.000 1.022 86 A HN 0.881 nan 8.150 nan 0.000 0.492 87 D N 1.269 121.585 120.400 -0.140 0.000 2.263 87 D HA -0.136 4.504 4.640 0.000 0.000 0.208 87 D C 0.941 177.213 176.300 -0.047 0.000 0.971 87 D CA 1.772 55.734 54.000 -0.064 0.000 0.867 87 D CB -0.004 40.783 40.800 -0.021 0.000 0.929 87 D HN 0.818 nan 8.370 nan 0.000 0.492 88 D N -1.211 119.152 120.400 -0.061 0.000 2.340 88 D HA 0.103 4.743 4.640 0.000 0.000 0.220 88 D C 1.562 177.850 176.300 -0.020 0.000 1.039 88 D CA 0.714 54.702 54.000 -0.021 0.000 0.866 88 D CB -0.216 40.589 40.800 0.007 0.000 0.913 88 D HN 0.109 nan 8.370 nan 0.000 0.523 89 G N 0.389 109.151 108.800 -0.064 0.000 2.168 89 G HA2 -0.382 3.578 3.960 0.000 0.000 0.263 89 G HA3 -0.382 3.578 3.960 0.000 0.000 0.263 89 G C 1.210 176.112 174.900 0.003 0.000 0.977 89 G CA 0.975 46.059 45.100 -0.027 0.000 0.659 89 G HN 0.713 nan 8.290 nan 0.000 0.533 90 S N -0.780 114.922 115.700 0.003 0.000 2.515 90 S HA 0.463 4.933 4.470 0.000 0.000 0.231 90 S C 0.662 175.421 174.600 0.266 0.000 0.987 90 S CA 1.245 59.524 58.200 0.132 0.000 0.936 90 S CB -0.348 62.973 63.200 0.201 0.000 0.766 90 S HN 2.017 nan 8.310 nan 0.000 0.528 91 F N -0.729 119.248 119.950 0.046 0.000 2.878 91 F HA 0.695 5.222 4.527 0.000 0.000 0.322 91 F C -1.756 174.060 175.800 0.025 0.000 1.154 91 F CA -1.986 56.045 58.000 0.051 0.000 0.896 91 F CB 0.697 39.726 39.000 0.048 0.000 1.313 91 F HN 0.101 nan 8.300 nan 0.000 0.451 92 I N -0.119 120.647 120.570 0.327 0.000 2.894 92 I HA 1.047 5.217 4.170 0.000 0.000 0.302 92 I C -1.073 175.283 176.117 0.399 0.000 1.188 92 I CA -1.107 60.264 61.300 0.118 0.000 1.014 92 I CB 1.840 39.779 38.000 -0.103 0.000 1.242 92 I HN 1.303 nan 8.210 nan 0.000 0.430 93 A N 2.512 125.487 122.820 0.258 0.000 2.581 93 A HA 0.904 5.224 4.320 0.000 0.000 0.290 93 A C -1.512 176.209 177.584 0.228 0.000 1.119 93 A CA -0.444 51.786 52.037 0.321 0.000 0.670 93 A CB 1.627 20.818 19.000 0.317 0.000 1.280 93 A HN 1.195 nan 8.150 nan 0.000 0.425 94 H N -1.855 117.321 119.070 0.177 0.000 3.014 94 H HA 0.791 5.347 4.556 0.000 0.000 0.337 94 H C -0.773 174.509 175.328 -0.077 0.000 1.320 94 H CA -0.724 55.344 56.048 0.033 0.000 1.128 94 H CB 1.696 31.470 29.762 0.019 0.000 1.862 94 H HN 1.241 nan 8.280 nan 0.000 0.536 95 A N 1.833 124.589 122.820 -0.107 0.000 2.273 95 A HA 0.538 4.858 4.320 0.000 0.000 0.315 95 A C -0.374 176.869 177.584 -0.569 0.000 1.256 95 A CA -0.235 51.601 52.037 -0.335 0.000 0.851 95 A CB 1.256 20.088 19.000 -0.279 0.000 1.172 95 A HN 0.660 nan 8.150 nan 0.000 0.508 96 S N 1.247 116.394 115.700 -0.922 0.000 2.671 96 S HA 0.892 5.362 4.470 0.000 0.000 0.299 96 S C -0.411 173.770 174.600 -0.699 0.000 1.116 96 S CA -0.297 57.352 58.200 -0.918 0.000 0.912 96 S CB 1.775 64.260 63.200 -1.192 0.000 1.130 96 S HN 0.766 nan 8.310 nan 0.000 0.501 97 T N 1.409 115.798 114.554 -0.275 0.000 2.952 97 T HA 0.670 5.020 4.350 0.000 0.000 0.305 97 T C -0.913 173.744 174.700 -0.072 0.000 1.064 97 T CA -0.493 61.535 62.100 -0.120 0.000 1.008 97 T CB 1.316 70.117 68.868 -0.112 0.000 1.078 97 T HN 1.074 nan 8.240 nan 0.000 0.459 98 V N -0.102 119.657 119.914 -0.258 0.000 3.181 98 V HA 0.945 5.065 4.120 0.000 0.000 0.308 98 V C -1.852 173.816 176.094 -0.710 0.000 1.214 98 V CA -1.242 60.882 62.300 -0.293 0.000 1.053 98 V CB 1.910 33.703 31.823 -0.050 0.000 1.069 98 V HN 0.772 nan 8.190 nan 0.000 0.441 99 F N -0.083 119.869 119.950 0.003 0.000 2.588 99 F HA 0.615 5.142 4.527 0.000 0.000 0.310 99 F C 1.513 177.296 175.800 -0.028 0.000 1.082 99 F CA -0.091 57.897 58.000 -0.021 0.000 0.929 99 F CB 2.410 41.382 39.000 -0.047 0.000 1.254 99 F HN 0.696 nan 8.300 nan 0.000 0.455 100 S N 0.659 116.447 115.700 0.145 0.000 2.374 100 S HA -0.107 4.363 4.470 0.000 0.000 0.227 100 S C 0.896 175.534 174.600 0.062 0.000 1.037 100 S CA 1.060 59.301 58.200 0.068 0.000 1.024 100 S CB -0.205 63.023 63.200 0.045 0.000 0.861 100 S HN 0.499 nan 8.310 nan 0.000 0.456 101 R N 0.869 121.413 120.500 0.074 0.000 2.724 101 R HA 0.523 4.863 4.340 0.000 0.000 0.284 101 R C -0.040 176.266 176.300 0.010 0.000 1.481 101 R CA -0.349 55.768 56.100 0.028 0.000 1.652 101 R CB -0.450 29.851 30.300 0.001 0.000 1.175 101 R HN 0.315 nan 8.270 nan 0.000 0.613 102 I N 0.501 121.095 120.570 0.039 0.000 4.875 102 I HA -0.465 3.705 4.170 0.000 0.000 0.039 102 I C 0.996 177.095 176.117 -0.031 0.000 0.634 102 I CA 2.560 63.870 61.300 0.017 0.000 0.354 102 I CB -1.294 36.688 38.000 -0.030 0.000 0.404 102 I HN 0.512 nan 8.210 nan 0.000 0.151 103 A N 1.220 123.915 122.820 -0.209 0.000 2.631 103 A HA 0.713 5.033 4.320 0.000 0.000 0.294 103 A C 0.502 177.702 177.584 -0.640 0.000 1.156 103 A CA 0.469 52.183 52.037 -0.538 0.000 0.963 103 A CB 0.071 18.814 19.000 -0.429 0.000 1.202 103 A HN 0.522 nan 8.150 nan 0.000 0.523 104 R N -1.209 119.053 120.500 -0.397 0.000 2.692 104 R HA 0.557 4.897 4.340 0.000 0.000 0.269 104 R C 0.040 176.314 176.300 -0.044 0.000 1.030 104 R CA 0.331 56.279 56.100 -0.253 0.000 0.882 104 R CB 0.973 31.175 30.300 -0.163 0.000 1.250 104 R HN 1.327 nan 8.270 nan 0.000 0.465 105 G N 1.505 110.311 108.800 0.010 0.000 2.549 105 G HA2 -0.181 3.779 3.960 0.000 0.000 0.404 105 G HA3 -0.181 3.779 3.960 0.000 0.000 0.404 105 G C -1.136 173.859 174.900 0.158 0.000 1.292 105 G CA -0.354 44.789 45.100 0.073 0.000 0.935 105 G HN 0.726 nan 8.290 nan 0.000 0.512 106 E N 0.254 120.520 120.200 0.110 0.000 2.558 106 E HA 0.164 4.514 4.350 0.000 0.000 0.255 106 E C 1.011 177.678 176.600 0.113 0.000 0.968 106 E CA 0.074 56.528 56.400 0.090 0.000 0.939 106 E CB 0.333 30.052 29.700 0.032 0.000 0.921 106 E HN 0.519 nan 8.360 nan 0.000 0.477 107 R N 2.841 123.396 120.500 0.091 0.000 2.404 107 R HA 0.252 4.592 4.340 0.000 0.000 0.291 107 R C -1.084 175.109 176.300 -0.178 0.000 1.025 107 R CA -0.108 55.915 56.100 -0.128 0.000 0.991 107 R CB 1.228 31.530 30.300 0.005 0.000 1.053 107 R HN 0.392 nan 8.270 nan 0.000 0.479 108 T N 3.424 117.804 114.554 -0.289 0.000 2.965 108 T HA 0.200 4.550 4.350 0.000 0.000 0.306 108 T C -1.433 173.229 174.700 -0.063 0.000 0.991 108 T CA -0.753 61.258 62.100 -0.149 0.000 1.001 108 T CB 1.365 70.148 68.868 -0.142 0.000 0.984 108 T HN 0.480 nan 8.240 nan 0.000 0.446 109 D N 2.650 123.017 120.400 -0.055 0.000 2.175 109 D HA 0.622 5.262 4.640 0.000 0.000 0.248 109 D C -0.426 175.898 176.300 0.041 0.000 1.047 109 D CA 0.153 54.107 54.000 -0.077 0.000 0.883 109 D CB 0.963 41.645 40.800 -0.195 0.000 1.180 109 D HN 0.580 nan 8.370 nan 0.000 0.438 110 Y N -1.478 118.699 120.300 -0.205 0.000 2.725 110 Y HA 0.676 5.226 4.550 0.000 0.000 0.333 110 Y C -1.787 174.045 175.900 -0.113 0.000 1.242 110 Y CA -1.269 56.745 58.100 -0.143 0.000 1.059 110 Y CB 0.556 38.954 38.460 -0.104 0.000 1.306 110 Y HN 0.113 nan 8.280 nan 0.000 0.454 111 V N 1.344 121.257 119.914 -0.001 0.000 2.735 111 V HA 0.523 4.644 4.120 0.000 0.000 0.310 111 V C -0.940 175.230 176.094 0.126 0.000 1.061 111 V CA -0.777 61.521 62.300 -0.004 0.000 0.913 111 V CB 1.853 33.702 31.823 0.042 0.000 1.005 111 V HN 0.815 nan 8.190 nan 0.000 0.428 112 E N 2.245 122.547 120.200 0.171 0.000 2.256 112 E HA 0.594 4.944 4.350 0.000 0.000 0.268 112 E C -1.612 174.864 176.600 -0.208 0.000 0.877 112 E CA -0.539 55.837 56.400 -0.041 0.000 0.757 112 E CB 2.696 32.357 29.700 -0.065 0.000 1.183 112 E HN 0.418 nan 8.360 nan 0.000 0.418 113 V N 4.080 123.800 119.914 -0.324 0.000 2.483 113 V HA 0.467 4.587 4.120 0.000 0.000 0.295 113 V C -0.675 175.189 176.094 -0.383 0.000 1.035 113 V CA -0.470 61.716 62.300 -0.190 0.000 0.896 113 V CB 0.619 32.325 31.823 -0.196 0.000 0.986 113 V HN 0.516 nan 8.190 nan 0.000 0.447 114 F N 1.554 121.524 119.950 0.034 0.000 2.538 114 F HA 0.422 4.949 4.527 0.000 0.000 0.325 114 F C 0.337 176.182 175.800 0.076 0.000 1.066 114 F CA -0.812 57.203 58.000 0.025 0.000 0.946 114 F CB 1.388 40.380 39.000 -0.014 0.000 1.199 114 F HN 0.412 nan 8.300 nan 0.000 0.473 115 D N 4.146 124.689 120.400 0.238 0.000 2.317 115 D HA 0.113 4.753 4.640 0.000 0.000 0.252 115 D C -1.598 174.809 176.300 0.178 0.000 1.174 115 D CA -1.877 52.226 54.000 0.171 0.000 0.866 115 D CB 1.727 42.593 40.800 0.109 0.000 1.127 115 D HN 0.203 nan 8.370 nan 0.000 0.467 116 P HA -0.121 nan 4.420 nan 0.000 0.226 116 P C 1.099 178.455 177.300 0.094 0.000 1.146 116 P CA 0.562 63.746 63.100 0.140 0.000 0.773 116 P CB 0.657 32.435 31.700 0.131 0.000 0.772 117 V N -0.232 119.730 119.914 0.080 0.000 3.013 117 V HA -0.036 4.084 4.120 0.000 0.000 0.238 117 V C 2.645 178.765 176.094 0.043 0.000 1.161 117 V CA 1.910 64.240 62.300 0.050 0.000 1.170 117 V CB -0.835 31.014 31.823 0.044 0.000 0.917 117 V HN 0.211 nan 8.190 nan 0.000 0.478 118 T N -2.672 111.916 114.554 0.056 0.000 3.067 118 T HA 0.060 4.410 4.350 0.000 0.000 0.257 118 T C 1.132 175.871 174.700 0.066 0.000 1.105 118 T CA 0.262 62.392 62.100 0.050 0.000 1.104 118 T CB 0.208 69.105 68.868 0.049 0.000 0.925 118 T HN 0.109 nan 8.240 nan 0.000 0.498 119 L N -0.927 120.354 121.223 0.096 0.000 4.625 119 L HA -0.104 4.236 4.340 0.000 0.000 0.428 119 L C -0.058 176.951 176.870 0.233 0.000 1.129 119 L CA 0.038 54.955 54.840 0.130 0.000 0.978 119 L CB -2.280 39.799 42.059 0.033 0.000 2.043 119 L HN 0.373 nan 8.230 nan 0.000 0.847 120 L N 2.299 123.622 121.223 0.167 0.000 2.416 120 L HA 0.362 4.702 4.340 0.000 0.000 0.272 120 L C -1.412 175.519 176.870 0.101 0.000 1.161 120 L CA -1.269 53.648 54.840 0.128 0.000 0.845 120 L CB 0.031 42.126 42.059 0.061 0.000 1.119 120 L HN -0.067 nan 8.230 nan 0.000 0.464 121 P HA 0.115 nan 4.420 nan 0.000 0.276 121 P C 0.004 177.193 177.300 -0.185 0.000 1.230 121 P CA -0.199 62.713 63.100 -0.313 0.000 0.776 121 P CB 0.644 32.157 31.700 -0.312 0.000 0.888 122 T N -0.545 113.882 114.554 -0.213 0.000 3.040 122 T HA 0.579 4.929 4.350 0.000 0.000 0.266 122 T C 0.290 174.908 174.700 -0.137 0.000 1.005 122 T CA -0.277 61.748 62.100 -0.126 0.000 0.906 122 T CB 0.033 68.849 68.868 -0.087 0.000 1.082 122 T HN 0.600 nan 8.240 nan 0.000 0.531 123 A N 0.676 123.386 122.820 -0.183 0.000 2.565 123 A HA 0.570 4.890 4.320 0.000 0.000 0.298 123 A C -2.052 175.460 177.584 -0.120 0.000 1.062 123 A CA -0.697 51.261 52.037 -0.132 0.000 0.723 123 A CB 1.233 20.157 19.000 -0.127 0.000 1.282 123 A HN 0.178 nan 8.150 nan 0.000 0.400 124 D N 2.981 123.347 120.400 -0.057 0.000 2.421 124 D HA 0.462 5.102 4.640 0.000 0.000 0.254 124 D C -1.131 175.186 176.300 0.029 0.000 1.238 124 D CA 0.009 54.009 54.000 -0.000 0.000 0.919 124 D CB 0.767 41.541 40.800 -0.043 0.000 1.152 124 D HN 0.487 nan 8.370 nan 0.000 0.552 125 I N 2.734 123.351 120.570 0.077 0.000 2.330 125 I HA 0.209 4.379 4.170 0.000 0.000 0.289 125 I C 0.630 176.810 176.117 0.105 0.000 1.001 125 I CA -0.697 60.653 61.300 0.083 0.000 1.193 125 I CB 1.681 39.737 38.000 0.094 0.000 1.345 125 I HN 0.220 nan 8.210 nan 0.000 0.461 126 E N 7.168 127.406 120.200 0.064 0.000 2.338 126 E HA 0.326 4.676 4.350 0.000 0.000 0.272 126 E C -1.133 175.444 176.600 -0.038 0.000 1.029 126 E CA -0.552 55.864 56.400 0.027 0.000 0.872 126 E CB 0.925 30.614 29.700 -0.018 0.000 1.015 126 E HN 0.524 nan 8.360 nan 0.000 0.417 127 L N 6.654 127.805 121.223 -0.120 0.000 2.262 127 L HA 0.376 4.716 4.340 0.000 0.000 0.288 127 L C -2.139 174.514 176.870 -0.362 0.000 1.035 127 L CA -2.387 52.258 54.840 -0.325 0.000 0.820 127 L CB 0.994 42.869 42.059 -0.306 0.000 1.204 127 L HN 0.428 nan 8.230 nan 0.000 0.424 128 P HA -0.072 nan 4.420 nan 0.000 0.263 128 P C -0.620 176.550 177.300 -0.216 0.000 1.175 128 P CA 0.204 63.115 63.100 -0.315 0.000 0.761 128 P CB 0.232 31.729 31.700 -0.337 0.000 0.794 129 D N 1.875 122.205 120.400 -0.117 0.000 2.803 129 D HA -0.221 4.419 4.640 0.000 0.000 0.233 129 D C 0.058 176.331 176.300 -0.045 0.000 1.182 129 D CA 1.288 55.251 54.000 -0.062 0.000 0.726 129 D CB -1.642 39.135 40.800 -0.037 0.000 0.987 129 D HN 0.695 nan 8.370 nan 0.000 0.412 130 A N 0.512 123.300 122.820 -0.055 0.000 1.896 130 A HA -0.165 4.155 4.320 0.000 0.000 0.250 130 A C -0.373 177.213 177.584 0.003 0.000 1.254 130 A CA 0.835 52.851 52.037 -0.034 0.000 0.757 130 A CB -0.494 18.514 19.000 0.013 0.000 1.154 130 A HN 0.422 nan 8.150 nan 0.000 0.306 131 P HA -0.038 nan 4.420 nan 0.000 0.235 131 P C 0.489 177.899 177.300 0.184 0.000 1.177 131 P CA 0.278 63.452 63.100 0.123 0.000 0.785 131 P CB 0.199 32.046 31.700 0.245 0.000 0.885 132 R N 0.399 120.896 120.500 -0.006 0.000 2.640 132 R HA 0.083 4.423 4.340 0.000 0.000 0.270 132 R C -0.009 176.412 176.300 0.201 0.000 1.024 132 R CA -0.077 56.021 56.100 -0.002 0.000 1.085 132 R CB -0.054 30.139 30.300 -0.178 0.000 0.963 132 R HN 0.089 nan 8.270 nan 0.000 0.426 133 F N 4.592 124.591 119.950 0.082 0.000 2.375 133 F HA 0.220 4.747 4.527 0.000 0.000 0.362 133 F C -0.393 175.417 175.800 0.016 0.000 1.129 133 F CA -1.210 56.861 58.000 0.118 0.000 1.154 133 F CB 0.185 39.337 39.000 0.253 0.000 1.205 133 F HN 0.270 nan 8.300 nan 0.000 0.513 134 L N 8.122 129.284 121.223 -0.102 0.000 2.342 134 L HA 0.525 4.865 4.340 0.000 0.000 0.285 134 L C -0.131 176.345 176.870 -0.656 0.000 1.095 134 L CA -0.498 54.137 54.840 -0.342 0.000 0.843 134 L CB 0.485 42.503 42.059 -0.068 0.000 1.201 134 L HN 0.510 nan 8.230 nan 0.000 0.445 135 V N 2.241 121.669 119.914 -0.811 0.000 3.232 135 V HA 0.693 4.813 4.120 0.000 0.000 0.303 135 V C 0.255 175.987 176.094 -0.604 0.000 1.311 135 V CA -0.421 61.393 62.300 -0.810 0.000 1.061 135 V CB 2.295 33.324 31.823 -1.323 0.000 1.085 135 V HN 0.701 nan 8.190 nan 0.000 0.447 136 G N 1.507 110.059 108.800 -0.413 0.000 2.474 136 G HA2 0.297 4.257 3.960 0.000 0.000 0.233 136 G HA3 0.297 4.257 3.960 0.000 0.000 0.233 136 G C 0.113 174.883 174.900 -0.217 0.000 1.278 136 G CA 0.549 45.601 45.100 -0.079 0.000 0.861 136 G HN 1.031 nan 8.290 nan 0.000 0.567 137 T N 2.521 117.169 114.554 0.157 0.000 2.793 137 T HA 0.163 4.513 4.350 0.000 0.000 0.289 137 T C -0.781 174.146 174.700 0.379 0.000 0.956 137 T CA 0.713 62.905 62.100 0.153 0.000 1.177 137 T CB -0.082 68.910 68.868 0.206 0.000 0.897 137 T HN 0.293 nan 8.240 nan 0.000 0.533 138 Y N 3.958 124.249 120.300 -0.014 0.000 2.345 138 Y HA 0.335 4.885 4.550 0.000 0.000 0.331 138 Y C -1.826 173.988 175.900 -0.143 0.000 0.959 138 Y CA -3.533 54.449 58.100 -0.196 0.000 1.204 138 Y CB 1.153 39.431 38.460 -0.302 0.000 1.135 138 Y HN 0.445 nan 8.280 nan 0.000 0.477 139 P HA -0.200 nan 4.420 nan 0.000 0.218 139 P C 0.285 177.272 177.300 -0.522 0.000 1.152 139 P CA 2.026 64.932 63.100 -0.323 0.000 0.857 139 P CB 0.100 31.528 31.700 -0.453 0.000 0.787 140 W N -2.114 119.237 121.300 0.085 0.000 3.314 140 W HA 0.254 4.914 4.660 0.000 0.000 0.419 140 W C 1.198 177.638 176.519 -0.130 0.000 1.021 140 W CA -0.215 57.132 57.345 0.003 0.000 1.935 140 W CB -0.316 29.157 29.460 0.021 0.000 1.008 140 W HN -0.108 nan 8.180 nan 0.000 0.803 141 M N -0.145 119.478 119.600 0.038 0.000 2.356 141 M HA 0.231 4.711 4.480 0.000 0.000 0.262 141 M C -0.182 176.204 176.300 0.142 0.000 1.097 141 M CA 0.802 56.143 55.300 0.067 0.000 0.991 141 M CB -0.004 32.663 32.600 0.111 0.000 1.450 141 M HN -0.326 nan 8.290 nan 0.000 0.495 142 T N -0.071 114.533 114.554 0.083 0.000 3.395 142 T HA 0.441 4.791 4.350 0.000 0.000 0.330 142 T C -0.760 173.976 174.700 0.060 0.000 1.076 142 T CA -0.392 61.770 62.100 0.103 0.000 1.070 142 T CB 2.001 70.910 68.868 0.068 0.000 1.119 142 T HN -0.022 nan 8.240 nan 0.000 0.462 143 S N 2.006 117.775 115.700 0.115 0.000 2.588 143 S HA 0.759 5.229 4.470 0.000 0.000 0.275 143 S C -1.474 173.238 174.600 0.187 0.000 1.130 143 S CA -0.770 57.538 58.200 0.180 0.000 0.855 143 S CB 1.758 65.192 63.200 0.390 0.000 1.116 143 S HN 0.490 nan 8.310 nan 0.000 0.472 144 L N 2.884 124.241 121.223 0.224 0.000 2.282 144 L HA 0.490 4.830 4.340 0.000 0.000 0.288 144 L C 0.698 177.724 176.870 0.261 0.000 1.033 144 L CA -0.026 54.947 54.840 0.222 0.000 0.807 144 L CB 1.117 43.284 42.059 0.180 0.000 1.209 144 L HN 0.933 nan 8.230 nan 0.000 0.423 145 T N 1.848 116.550 114.554 0.247 0.000 2.856 145 T HA 0.192 4.542 4.350 0.000 0.000 0.306 145 T C -1.854 172.975 174.700 0.214 0.000 1.062 145 T CA -1.228 61.025 62.100 0.254 0.000 1.083 145 T CB 0.293 69.308 68.868 0.246 0.000 0.984 145 T HN 0.470 nan 8.240 nan 0.000 0.542 146 P HA -0.094 nan 4.420 nan 0.000 0.222 146 P C 0.789 178.165 177.300 0.126 0.000 1.142 146 P CA 1.037 64.224 63.100 0.146 0.000 0.788 146 P CB -0.069 31.709 31.700 0.129 0.000 0.767 147 D N -2.901 117.581 120.400 0.137 0.000 2.360 147 D HA 0.122 4.762 4.640 0.000 0.000 0.210 147 D C 1.491 177.895 176.300 0.173 0.000 1.047 147 D CA 0.573 54.650 54.000 0.128 0.000 0.854 147 D CB -1.045 39.818 40.800 0.104 0.000 0.936 147 D HN 0.139 nan 8.370 nan 0.000 0.514 148 G N 0.969 109.899 108.800 0.216 0.000 2.175 148 G HA2 -0.412 3.548 3.960 0.000 0.000 0.265 148 G HA3 -0.412 3.548 3.960 0.000 0.000 0.265 148 G C 1.016 176.081 174.900 0.274 0.000 0.979 148 G CA 0.744 46.051 45.100 0.344 0.000 0.663 148 G HN 0.469 nan 8.290 nan 0.000 0.533 149 K N -0.492 120.008 120.400 0.167 0.000 2.361 149 K HA 0.147 4.467 4.320 0.000 0.000 0.196 149 K C 0.620 177.275 176.600 0.093 0.000 1.039 149 K CA 1.062 57.404 56.287 0.092 0.000 1.001 149 K CB 0.348 32.894 32.500 0.076 0.000 0.795 149 K HN 0.367 nan 8.250 nan 0.000 0.495 150 T N 0.918 115.557 114.554 0.141 0.000 2.876 150 T HA 0.438 4.788 4.350 0.000 0.000 0.289 150 T C -1.367 173.428 174.700 0.159 0.000 1.014 150 T CA -0.681 61.504 62.100 0.141 0.000 0.986 150 T CB 2.093 71.072 68.868 0.185 0.000 1.021 150 T HN -0.012 nan 8.240 nan 0.000 0.458 151 L N 3.546 124.849 121.223 0.133 0.000 2.356 151 L HA 0.687 5.027 4.340 0.000 0.000 0.277 151 L C -1.617 175.318 176.870 0.108 0.000 0.996 151 L CA -0.825 54.105 54.840 0.150 0.000 0.822 151 L CB 0.737 42.900 42.059 0.174 0.000 1.256 151 L HN 0.562 nan 8.230 nan 0.000 0.413 152 L N 5.692 126.950 121.223 0.058 0.000 2.322 152 L HA 0.593 4.933 4.340 0.000 0.000 0.281 152 L C -0.741 176.139 176.870 0.017 0.000 1.014 152 L CA -0.618 54.157 54.840 -0.108 0.000 0.815 152 L CB 1.444 43.324 42.059 -0.298 0.000 1.247 152 L HN 0.549 nan 8.230 nan 0.000 0.421 153 F N 1.110 121.023 119.950 -0.062 0.000 2.603 153 F HA 0.610 5.137 4.527 0.000 0.000 0.317 153 F C -1.091 174.741 175.800 0.055 0.000 1.066 153 F CA -1.325 56.683 58.000 0.014 0.000 0.941 153 F CB 1.025 40.048 39.000 0.038 0.000 1.291 153 F HN 0.269 nan 8.300 nan 0.000 0.472 154 Y N 1.958 122.402 120.300 0.240 0.000 2.352 154 Y HA 0.468 5.018 4.550 0.000 0.000 0.326 154 Y C -0.631 175.438 175.900 0.282 0.000 1.166 154 Y CA -0.549 57.638 58.100 0.146 0.000 1.182 154 Y CB 1.424 39.973 38.460 0.149 0.000 1.216 154 Y HN 0.850 nan 8.280 nan 0.000 0.474 155 Q N 5.551 124.873 119.800 -0.798 0.000 2.321 155 Q HA 0.230 4.570 4.340 0.000 0.000 0.270 155 Q C -1.035 174.379 176.000 -0.975 0.000 1.032 155 Q CA -0.530 54.963 55.803 -0.516 0.000 0.784 155 Q CB 1.155 29.761 28.738 -0.221 0.000 1.264 155 Q HN 0.882 nan 8.270 nan 0.000 0.448 156 F N 2.248 121.756 119.950 -0.736 0.000 2.274 156 F HA 0.324 4.851 4.527 0.000 0.000 0.288 156 F C 0.449 176.123 175.800 -0.211 0.000 1.069 156 F CA 0.351 58.018 58.000 -0.554 0.000 1.343 156 F CB 0.798 39.283 39.000 -0.858 0.000 1.089 156 F HN 0.450 nan 8.300 nan 0.000 0.517 157 S N 0.742 116.423 115.700 -0.032 0.000 2.532 157 S HA 0.410 4.880 4.470 0.000 0.000 0.301 157 S C -1.669 172.908 174.600 -0.038 0.000 1.083 157 S CA -1.540 56.619 58.200 -0.068 0.000 1.025 157 S CB 1.373 64.660 63.200 0.146 0.000 1.056 157 S HN 0.092 nan 8.310 nan 0.000 0.494 158 P HA 0.245 nan 4.420 nan 0.000 0.227 158 P C -0.128 177.074 177.300 -0.163 0.000 1.161 158 P CA 0.307 63.356 63.100 -0.085 0.000 0.788 158 P CB 0.194 31.869 31.700 -0.042 0.000 0.822 159 A N 0.627 123.341 122.820 -0.176 0.000 2.515 159 A HA 0.637 4.957 4.320 0.000 0.000 0.298 159 A C -2.898 174.544 177.584 -0.236 0.000 1.059 159 A CA -1.933 49.986 52.037 -0.197 0.000 0.698 159 A CB 0.961 19.887 19.000 -0.123 0.000 1.289 159 A HN -0.164 nan 8.150 nan 0.000 0.404 160 P HA 0.354 nan 4.420 nan 0.000 0.262 160 P C -0.254 176.915 177.300 -0.219 0.000 1.182 160 P CA 0.736 63.686 63.100 -0.251 0.000 0.761 160 P CB 0.878 32.497 31.700 -0.135 0.000 0.795 161 A N 2.630 125.253 122.820 -0.330 0.000 2.586 161 A HA 0.599 4.919 4.320 0.000 0.000 0.291 161 A C -0.988 176.421 177.584 -0.291 0.000 1.062 161 A CA -0.455 51.447 52.037 -0.226 0.000 0.666 161 A CB 1.462 20.351 19.000 -0.185 0.000 1.281 161 A HN 0.458 nan 8.150 nan 0.000 0.421 162 V N -0.662 119.107 119.914 -0.243 0.000 2.735 162 V HA 0.958 5.078 4.120 0.000 0.000 0.310 162 V C 0.189 175.933 176.094 -0.583 0.000 1.061 162 V CA 0.164 62.233 62.300 -0.384 0.000 0.913 162 V CB 1.462 33.070 31.823 -0.358 0.000 1.005 162 V HN 1.938 nan 8.190 nan 0.000 0.428 163 G N 2.728 110.878 108.800 -1.083 0.000 2.367 163 G HA2 0.583 4.543 3.960 0.000 0.000 0.314 163 G HA3 0.583 4.543 3.960 0.000 0.000 0.314 163 G C -0.869 173.605 174.900 -0.709 0.000 1.130 163 G CA -0.665 43.778 45.100 -1.095 0.000 0.864 163 G HN 1.106 nan 8.290 nan 0.000 0.486 164 V N 2.313 121.899 119.914 -0.547 0.000 2.347 164 V HA 0.338 4.458 4.120 0.000 0.000 0.280 164 V C -0.199 175.713 176.094 -0.303 0.000 1.021 164 V CA -0.578 61.473 62.300 -0.415 0.000 0.847 164 V CB 1.373 32.931 31.823 -0.441 0.000 0.990 164 V HN 0.487 nan 8.190 nan 0.000 0.444 165 V N 3.880 123.766 119.914 -0.047 0.000 2.357 165 V HA 0.328 4.448 4.120 0.000 0.000 0.284 165 V C -0.219 175.900 176.094 0.043 0.000 1.018 165 V CA -0.616 61.724 62.300 0.066 0.000 0.841 165 V CB 1.886 33.844 31.823 0.226 0.000 0.991 165 V HN 0.928 nan 8.190 nan 0.000 0.437 166 D N 4.534 124.945 120.400 0.019 0.000 2.422 166 D HA 0.233 4.873 4.640 0.000 0.000 0.227 166 D C 0.970 177.281 176.300 0.018 0.000 1.190 166 D CA -0.020 53.993 54.000 0.023 0.000 0.905 166 D CB 0.860 41.666 40.800 0.009 0.000 1.034 166 D HN 0.435 nan 8.370 nan 0.000 0.507 167 L N 2.569 123.797 121.223 0.008 0.000 2.093 167 L HA -0.057 4.283 4.340 0.000 0.000 0.208 167 L C 2.244 179.068 176.870 -0.076 0.000 1.085 167 L CA 0.762 55.572 54.840 -0.050 0.000 0.755 167 L CB -0.262 41.734 42.059 -0.105 0.000 0.904 167 L HN 0.522 nan 8.230 nan 0.000 0.435 168 E N 0.648 120.820 120.200 -0.048 0.000 2.012 168 E HA -0.201 4.149 4.350 0.000 0.000 0.197 168 E C 1.949 178.530 176.600 -0.032 0.000 1.007 168 E CA 1.340 57.713 56.400 -0.044 0.000 0.816 168 E CB -0.206 29.486 29.700 -0.013 0.000 0.762 168 E HN 0.426 nan 8.360 nan 0.000 0.451 169 G N 0.160 108.952 108.800 -0.013 0.000 2.956 169 G HA2 -0.108 3.852 3.960 0.000 0.000 0.207 169 G HA3 -0.108 3.852 3.960 0.000 0.000 0.207 169 G C -0.213 174.685 174.900 -0.004 0.000 1.162 169 G CA 0.028 45.125 45.100 -0.006 0.000 0.796 169 G HN 0.236 nan 8.290 nan 0.000 0.527 170 K N -0.864 119.528 120.400 -0.012 0.000 3.730 170 K HA -0.108 4.212 4.320 0.000 0.000 0.276 170 K C -0.006 176.610 176.600 0.028 0.000 0.904 170 K CA 0.428 56.712 56.287 -0.005 0.000 0.741 170 K CB -1.679 30.808 32.500 -0.023 0.000 1.542 170 K HN 0.682 nan 8.250 nan 0.000 0.446 171 A N 0.884 123.735 122.820 0.051 0.000 2.604 171 A HA 0.642 4.962 4.320 0.000 0.000 0.295 171 A C -1.212 176.455 177.584 0.138 0.000 1.067 171 A CA -0.937 51.155 52.037 0.093 0.000 0.683 171 A CB 0.882 19.923 19.000 0.068 0.000 1.281 171 A HN 0.281 nan 8.150 nan 0.000 0.407 172 F N 1.731 121.708 119.950 0.046 0.000 2.443 172 F HA 0.492 5.019 4.527 0.000 0.000 0.353 172 F C 1.015 176.842 175.800 0.046 0.000 1.101 172 F CA 0.061 58.100 58.000 0.066 0.000 1.226 172 F CB 0.954 40.002 39.000 0.080 0.000 1.140 172 F HN 0.564 nan 8.300 nan 0.000 0.557 173 K N 4.764 124.720 120.400 -0.741 0.000 2.214 173 K HA 0.212 4.532 4.320 0.000 0.000 0.210 173 K C -0.125 176.074 176.600 -0.670 0.000 1.036 173 K CA 0.578 56.562 56.287 -0.506 0.000 0.958 173 K CB 0.115 32.425 32.500 -0.318 0.000 0.973 173 K HN 0.824 nan 8.250 nan 0.000 0.466 174 R N -1.095 118.783 120.500 -1.037 0.000 2.780 174 R HA 0.348 4.688 4.340 0.000 0.000 0.280 174 R C -1.134 174.950 176.300 -0.361 0.000 1.016 174 R CA -0.804 54.976 56.100 -0.534 0.000 0.854 174 R CB 0.304 30.481 30.300 -0.205 0.000 1.293 174 R HN -0.200 nan 8.270 nan 0.000 0.483 175 M N 1.928 121.508 119.600 -0.032 0.000 2.101 175 M HA 0.355 4.835 4.480 0.000 0.000 0.340 175 M C -1.119 175.124 176.300 -0.096 0.000 1.057 175 M CA -1.004 54.274 55.300 -0.036 0.000 0.984 175 M CB 0.953 33.599 32.600 0.076 0.000 1.560 175 M HN 0.455 nan 8.290 nan 0.000 0.435 176 L N 3.664 124.792 121.223 -0.158 0.000 2.292 176 L HA 0.319 4.659 4.340 0.000 0.000 0.284 176 L C 0.431 177.259 176.870 -0.070 0.000 1.065 176 L CA 0.062 54.840 54.840 -0.105 0.000 0.806 176 L CB 0.443 42.431 42.059 -0.119 0.000 1.175 176 L HN 0.498 nan 8.230 nan 0.000 0.431 177 D N 2.073 122.448 120.400 -0.042 0.000 2.345 177 D HA 0.414 5.054 4.640 0.000 0.000 0.247 177 D C -0.461 175.826 176.300 -0.021 0.000 1.108 177 D CA 0.147 54.124 54.000 -0.039 0.000 0.894 177 D CB 1.962 42.744 40.800 -0.030 0.000 1.203 177 D HN 0.139 nan 8.370 nan 0.000 0.430 178 V N 2.879 122.779 119.914 -0.024 0.000 3.114 178 V HA 0.306 4.426 4.120 0.000 0.000 0.308 178 V C -2.183 173.901 176.094 -0.016 0.000 1.168 178 V CA -1.533 60.765 62.300 -0.002 0.000 1.015 178 V CB 2.433 34.289 31.823 0.055 0.000 1.050 178 V HN 0.413 nan 8.190 nan 0.000 0.433 179 P HA 0.156 nan 4.420 nan 0.000 0.275 179 P C -0.645 176.629 177.300 -0.043 0.000 1.270 179 P CA -0.339 62.768 63.100 0.012 0.000 0.791 179 P CB 0.340 32.085 31.700 0.075 0.000 1.089 180 D N 0.227 120.606 120.400 -0.034 0.000 2.745 180 D HA 0.066 4.706 4.640 0.000 0.000 0.229 180 D C -0.269 175.866 176.300 -0.275 0.000 1.088 180 D CA 0.456 54.389 54.000 -0.112 0.000 1.054 180 D CB -0.925 39.892 40.800 0.029 0.000 1.132 180 D HN 0.182 nan 8.370 nan 0.000 0.464 181 C N 0.716 119.765 119.300 -0.417 0.000 2.595 181 C HA 0.646 5.106 4.460 0.000 0.000 0.338 181 C C -0.232 174.271 174.990 -0.812 0.000 1.219 181 C CA -0.917 57.867 59.018 -0.390 0.000 1.811 181 C CB 0.729 28.443 27.740 -0.043 0.000 2.313 181 C HN 0.361 nan 8.230 nan 0.000 0.499 182 Y N -1.326 119.045 120.300 0.118 0.000 2.581 182 Y HA 0.625 5.175 4.550 0.000 0.000 0.345 182 Y C -0.055 175.956 175.900 0.185 0.000 1.036 182 Y CA -0.364 57.686 58.100 -0.083 0.000 1.042 182 Y CB 0.728 39.227 38.460 0.064 0.000 1.289 182 Y HN 0.938 nan 8.280 nan 0.000 0.471 183 H N -0.125 118.879 119.070 -0.109 0.000 4.850 183 H HA -0.050 4.506 4.556 0.000 0.000 0.264 183 H C -1.691 173.460 175.328 -0.294 0.000 0.536 183 H CA 0.057 56.010 56.048 -0.158 0.000 0.699 183 H CB -0.343 29.354 29.762 -0.108 0.000 0.876 183 H HN 0.649 nan 8.280 nan 0.000 0.309 184 I N 2.326 122.675 120.570 -0.369 0.000 2.503 184 I HA 0.232 4.403 4.170 0.000 0.000 0.282 184 I C -0.825 175.116 176.117 -0.292 0.000 1.059 184 I CA -0.271 60.871 61.300 -0.264 0.000 1.081 184 I CB 0.798 38.660 38.000 -0.230 0.000 1.210 184 I HN 0.227 nan 8.210 nan 0.000 0.450 185 F N 6.653 126.709 119.950 0.177 0.000 2.311 185 F HA 0.471 4.998 4.527 0.000 0.000 0.371 185 F C -2.392 173.541 175.800 0.222 0.000 1.083 185 F CA -2.829 55.093 58.000 -0.130 0.000 1.113 185 F CB 0.590 39.055 39.000 -0.891 0.000 1.349 185 F HN 0.152 nan 8.300 nan 0.000 0.470 186 P HA 0.130 nan 4.420 nan 0.000 0.271 186 P C 0.756 178.361 177.300 0.508 0.000 1.216 186 P CA 0.156 63.571 63.100 0.525 0.000 0.776 186 P CB 1.011 32.976 31.700 0.441 0.000 0.881 187 T N -0.602 114.209 114.554 0.428 0.000 2.958 187 T HA 0.596 4.946 4.350 0.000 0.000 0.256 187 T C 0.350 175.187 174.700 0.229 0.000 0.983 187 T CA -0.014 62.295 62.100 0.348 0.000 0.924 187 T CB 0.258 69.366 68.868 0.400 0.000 1.136 187 T HN 0.455 nan 8.240 nan 0.000 0.506 188 A N 1.284 124.228 122.820 0.207 0.000 2.609 188 A HA 0.743 5.064 4.320 0.000 0.000 0.291 188 A C -2.561 175.089 177.584 0.110 0.000 1.096 188 A CA -1.529 50.580 52.037 0.120 0.000 0.684 188 A CB 0.740 19.773 19.000 0.055 0.000 1.282 188 A HN -0.096 nan 8.150 nan 0.000 0.412 189 P HA -0.127 nan 4.420 nan 0.000 0.222 189 P C 0.141 177.408 177.300 -0.056 0.000 1.142 189 P CA 2.125 65.257 63.100 0.052 0.000 0.788 189 P CB 0.163 31.875 31.700 0.020 0.000 0.767 190 D N -4.732 115.525 120.400 -0.237 0.000 2.562 190 D HA 0.068 4.708 4.640 0.000 0.000 0.246 190 D C -0.399 175.514 176.300 -0.645 0.000 1.347 190 D CA 0.039 53.532 54.000 -0.845 0.000 0.800 190 D CB -0.295 40.099 40.800 -0.677 0.000 1.111 190 D HN -0.093 nan 8.370 nan 0.000 0.508 191 T N 0.842 115.327 114.554 -0.116 0.000 2.881 191 T HA 0.624 4.974 4.350 0.000 0.000 0.290 191 T C -0.902 173.910 174.700 0.188 0.000 1.000 191 T CA -0.727 61.340 62.100 -0.055 0.000 0.978 191 T CB 1.433 70.237 68.868 -0.108 0.000 0.997 191 T HN 0.186 nan 8.240 nan 0.000 0.443 192 F N 0.586 120.558 119.950 0.036 0.000 2.631 192 F HA 0.877 5.404 4.527 0.000 0.000 0.308 192 F C -2.087 173.661 175.800 -0.087 0.000 1.097 192 F CA -1.947 56.120 58.000 0.112 0.000 0.952 192 F CB 0.843 39.961 39.000 0.196 0.000 1.307 192 F HN 0.378 nan 8.300 nan 0.000 0.450 193 F N 2.251 122.382 119.950 0.302 0.000 2.483 193 F HA 0.823 5.350 4.527 0.000 0.000 0.329 193 F C 0.162 176.209 175.800 0.412 0.000 1.064 193 F CA -0.843 57.288 58.000 0.217 0.000 0.986 193 F CB 2.029 41.110 39.000 0.135 0.000 1.218 193 F HN 0.423 nan 8.300 nan 0.000 0.484 194 M N 0.438 120.342 119.600 0.507 0.000 2.667 194 M HA 0.319 4.799 4.480 0.000 0.000 0.286 194 M C -1.357 175.275 176.300 0.553 0.000 1.270 194 M CA -0.756 54.833 55.300 0.483 0.000 0.826 194 M CB 2.927 35.718 32.600 0.318 0.000 1.743 194 M HN 0.581 nan 8.290 nan 0.000 0.460 195 H N 0.519 119.856 119.070 0.444 0.000 2.511 195 H HA 0.510 5.066 4.556 0.000 0.000 0.328 195 H C -1.574 173.938 175.328 0.307 0.000 1.044 195 H CA -0.809 55.469 56.048 0.383 0.000 1.212 195 H CB 1.056 31.030 29.762 0.354 0.000 1.428 195 H HN 0.786 nan 8.280 nan 0.000 0.483 196 C N 4.406 123.748 119.300 0.070 0.000 2.349 196 C HA 0.270 4.730 4.460 0.000 0.000 0.361 196 C C 2.070 176.985 174.990 -0.124 0.000 1.189 196 C CA -0.859 58.164 59.018 0.009 0.000 2.155 196 C CB 1.276 29.097 27.740 0.135 0.000 2.336 196 C HN 0.976 nan 8.230 nan 0.000 0.540 197 R N 1.148 121.679 120.500 0.052 0.000 2.083 197 R HA -0.178 4.162 4.340 0.000 0.000 0.237 197 R C 1.669 177.944 176.300 -0.042 0.000 1.137 197 R CA 2.722 58.855 56.100 0.056 0.000 0.951 197 R CB -0.488 29.904 30.300 0.154 0.000 0.851 197 R HN 0.970 nan 8.270 nan 0.000 0.434 198 D N -1.662 118.715 120.400 -0.040 0.000 2.228 198 D HA -0.089 4.551 4.640 0.000 0.000 0.203 198 D C 1.199 177.374 176.300 -0.209 0.000 0.988 198 D CA 1.590 55.535 54.000 -0.093 0.000 0.864 198 D CB -0.220 40.534 40.800 -0.076 0.000 0.928 198 D HN 0.508 nan 8.370 nan 0.000 0.469 199 G N -1.028 107.615 108.800 -0.261 0.000 2.175 199 G HA2 -0.166 3.794 3.960 0.000 0.000 0.182 199 G HA3 -0.166 3.794 3.960 0.000 0.000 0.182 199 G C 0.285 174.917 174.900 -0.446 0.000 1.003 199 G CA 0.282 45.011 45.100 -0.619 0.000 0.666 199 G HN 0.890 nan 8.290 nan 0.000 0.506 200 S N -0.692 114.989 115.700 -0.032 0.000 2.758 200 S HA 0.887 5.357 4.470 0.000 0.000 0.292 200 S C -0.373 174.519 174.600 0.487 0.000 1.131 200 S CA -0.794 57.552 58.200 0.244 0.000 0.997 200 S CB 2.372 65.730 63.200 0.264 0.000 1.111 200 S HN 0.830 nan 8.310 nan 0.000 0.552 201 L N 0.994 122.537 121.223 0.533 0.000 2.329 201 L HA 0.785 5.125 4.340 0.000 0.000 0.279 201 L C -0.057 176.988 176.870 0.293 0.000 1.014 201 L CA -0.405 54.725 54.840 0.482 0.000 0.814 201 L CB 1.390 43.705 42.059 0.427 0.000 1.257 201 L HN 1.029 nan 8.230 nan 0.000 0.424 202 A N 4.057 126.979 122.820 0.170 0.000 2.317 202 A HA 0.626 4.946 4.320 0.000 0.000 0.327 202 A C -0.692 176.810 177.584 -0.136 0.000 1.178 202 A CA -0.650 51.307 52.037 -0.134 0.000 0.817 202 A CB 0.696 19.524 19.000 -0.286 0.000 1.189 202 A HN 0.621 nan 8.150 nan 0.000 0.489 203 K N 2.469 122.675 120.400 -0.324 0.000 2.293 203 K HA 0.571 4.891 4.320 0.000 0.000 0.267 203 K C -1.590 174.629 176.600 -0.635 0.000 1.010 203 K CA -0.340 55.500 56.287 -0.744 0.000 0.875 203 K CB 1.144 33.244 32.500 -0.666 0.000 1.106 203 K HN 0.425 nan 8.250 nan 0.000 0.450 204 V N 3.223 122.625 119.914 -0.853 0.000 2.357 204 V HA 0.537 4.657 4.120 0.000 0.000 0.284 204 V C -0.436 175.301 176.094 -0.594 0.000 1.018 204 V CA -0.936 60.913 62.300 -0.752 0.000 0.841 204 V CB 1.199 32.354 31.823 -1.113 0.000 0.991 204 V HN 0.867 nan 8.190 nan 0.000 0.437 205 A N 6.179 128.812 122.820 -0.312 0.000 2.285 205 A HA 0.878 5.198 4.320 0.000 0.000 0.310 205 A C -0.714 176.805 177.584 -0.108 0.000 1.266 205 A CA -0.423 51.471 52.037 -0.238 0.000 0.832 205 A CB 0.349 19.216 19.000 -0.222 0.000 1.163 205 A HN 0.861 nan 8.150 nan 0.000 0.499 206 F N 1.394 121.289 119.950 -0.092 0.000 2.492 206 F HA 0.869 5.396 4.527 0.000 0.000 0.327 206 F C 0.503 176.289 175.800 -0.023 0.000 1.079 206 F CA -0.921 57.055 58.000 -0.041 0.000 0.967 206 F CB 0.952 39.959 39.000 0.012 0.000 1.169 206 F HN 0.566 nan 8.300 nan 0.000 0.472 207 G N 0.289 109.120 108.800 0.050 0.000 2.671 207 G HA2 0.337 4.297 3.960 0.000 0.000 0.275 207 G HA3 0.337 4.297 3.960 0.000 0.000 0.275 207 G C 0.305 175.266 174.900 0.102 0.000 1.368 207 G CA -0.093 45.001 45.100 -0.009 0.000 1.044 207 G HN 0.847 nan 8.290 nan 0.000 0.543 208 T N -0.974 113.610 114.554 0.051 0.000 2.951 208 T HA 0.089 4.439 4.350 0.000 0.000 0.268 208 T C 0.704 175.433 174.700 0.048 0.000 1.073 208 T CA 1.781 63.917 62.100 0.060 0.000 1.134 208 T CB -0.391 68.493 68.868 0.027 0.000 0.884 208 T HN 0.689 nan 8.240 nan 0.000 0.479 209 E N -1.497 118.725 120.200 0.038 0.000 2.449 209 E HA 0.568 4.918 4.350 0.000 0.000 0.278 209 E C -0.146 176.469 176.600 0.026 0.000 0.992 209 E CA -0.933 55.483 56.400 0.026 0.000 0.807 209 E CB 1.228 30.937 29.700 0.014 0.000 1.350 209 E HN 0.209 nan 8.360 nan 0.000 0.462 210 G N 0.502 109.313 108.800 0.018 0.000 2.758 210 G HA2 -0.150 3.810 3.960 0.000 0.000 0.686 210 G HA3 -0.150 3.810 3.960 0.000 0.000 0.686 210 G C -0.234 174.677 174.900 0.019 0.000 1.389 210 G CA -0.459 44.650 45.100 0.014 0.000 0.845 210 G HN 0.675 nan 8.290 nan 0.000 0.572 211 T N 3.426 117.986 114.554 0.011 0.000 2.946 211 T HA 0.414 4.764 4.350 0.000 0.000 0.312 211 T C -1.176 173.533 174.700 0.016 0.000 1.066 211 T CA 0.617 62.722 62.100 0.009 0.000 1.138 211 T CB 0.746 69.615 68.868 0.002 0.000 1.014 211 T HN 0.727 nan 8.240 nan 0.000 0.544 212 P HA 0.219 nan 4.420 nan 0.000 0.279 212 P C -0.525 176.766 177.300 -0.015 0.000 1.239 212 P CA -0.556 62.562 63.100 0.031 0.000 0.789 212 P CB 0.792 32.525 31.700 0.055 0.000 0.933 213 E N 3.106 123.283 120.200 -0.038 0.000 2.129 213 E HA 0.253 4.603 4.350 0.000 0.000 0.283 213 E C -0.651 175.886 176.600 -0.105 0.000 1.080 213 E CA -0.394 55.968 56.400 -0.062 0.000 0.867 213 E CB 0.019 29.678 29.700 -0.068 0.000 1.056 213 E HN 0.368 nan 8.360 nan 0.000 0.404 214 I N 3.937 124.455 120.570 -0.087 0.000 2.493 214 I HA 0.341 4.511 4.170 0.000 0.000 0.298 214 I C -0.133 175.936 176.117 -0.079 0.000 0.998 214 I CA -0.690 60.536 61.300 -0.124 0.000 1.137 214 I CB 2.050 39.988 38.000 -0.103 0.000 1.310 214 I HN 0.536 nan 8.210 nan 0.000 0.445 215 T N 0.559 115.040 114.554 -0.122 0.000 2.993 215 T HA 0.469 4.819 4.350 0.000 0.000 0.312 215 T C -0.776 173.900 174.700 -0.040 0.000 1.115 215 T CA -0.881 61.207 62.100 -0.021 0.000 1.027 215 T CB 1.509 70.369 68.868 -0.013 0.000 1.116 215 T HN 0.436 nan 8.240 nan 0.000 0.464 216 H N 1.065 120.158 119.070 0.039 0.000 2.559 216 H HA 0.697 5.253 4.556 0.000 0.000 0.343 216 H C 0.665 176.066 175.328 0.123 0.000 1.209 216 H CA -0.504 55.594 56.048 0.084 0.000 1.287 216 H CB 2.096 31.894 29.762 0.061 0.000 1.650 216 H HN 0.943 nan 8.280 nan 0.000 0.567 217 T N -2.099 112.647 114.554 0.319 0.000 2.844 217 T HA 0.284 4.634 4.350 0.000 0.000 0.274 217 T C 0.060 174.894 174.700 0.224 0.000 0.991 217 T CA -1.165 61.115 62.100 0.301 0.000 0.983 217 T CB 1.169 70.311 68.868 0.456 0.000 1.310 217 T HN 0.688 nan 8.240 nan 0.000 0.596 218 E N 0.202 120.500 120.200 0.162 0.000 2.390 218 E HA 0.444 4.794 4.350 0.000 0.000 0.261 218 E C -0.657 175.915 176.600 -0.047 0.000 1.076 218 E CA -1.058 55.350 56.400 0.014 0.000 0.905 218 E CB 0.413 30.080 29.700 -0.055 0.000 0.984 218 E HN 0.376 nan 8.360 nan 0.000 0.427 219 V N 3.276 123.120 119.914 -0.117 0.000 2.529 219 V HA -0.072 4.048 4.120 0.000 0.000 0.292 219 V C 0.384 176.289 176.094 -0.315 0.000 1.028 219 V CA 0.108 62.272 62.300 -0.228 0.000 1.074 219 V CB -0.586 31.067 31.823 -0.283 0.000 0.958 219 V HN 0.758 nan 8.190 nan 0.000 0.481 220 F N 3.081 122.740 119.950 -0.485 0.000 2.695 220 F HA 0.451 4.978 4.527 0.000 0.000 0.303 220 F C 0.469 176.114 175.800 -0.259 0.000 1.091 220 F CA -0.553 57.132 58.000 -0.525 0.000 1.300 220 F CB -0.553 37.990 39.000 -0.762 0.000 1.071 220 F HN 0.689 nan 8.300 nan 0.000 0.578 221 H N -2.014 116.668 119.070 -0.647 0.000 3.079 221 H HA 0.609 5.165 4.556 0.000 0.000 0.356 221 H C -3.375 171.722 175.328 -0.385 0.000 1.221 221 H CA -2.501 53.244 56.048 -0.506 0.000 1.185 221 H CB 0.666 29.933 29.762 -0.825 0.000 1.882 221 H HN -0.198 nan 8.280 nan 0.000 0.543 222 P HA 0.014 nan 4.420 nan 0.000 0.272 222 P C 0.306 177.523 177.300 -0.138 0.000 1.240 222 P CA -0.235 62.767 63.100 -0.162 0.000 0.791 222 P CB 1.432 33.058 31.700 -0.123 0.000 0.978 223 E N 0.213 120.323 120.200 -0.149 0.000 2.274 223 E HA -0.162 4.188 4.350 0.000 0.000 0.194 223 E C 0.499 176.979 176.600 -0.200 0.000 0.996 223 E CA 0.877 57.208 56.400 -0.115 0.000 0.840 223 E CB 0.016 29.677 29.700 -0.067 0.000 0.772 223 E HN 0.439 nan 8.360 nan 0.000 0.491 224 D N 0.021 120.247 120.400 -0.290 0.000 2.358 224 D HA 0.004 4.644 4.640 0.000 0.000 0.224 224 D C -0.083 175.659 176.300 -0.929 0.000 1.123 224 D CA -0.032 53.664 54.000 -0.506 0.000 0.833 224 D CB -0.098 40.572 40.800 -0.216 0.000 0.946 224 D HN 0.047 nan 8.370 nan 0.000 0.505 225 E N 0.171 119.905 120.200 -0.776 0.000 2.133 225 E HA 0.320 4.670 4.350 0.000 0.000 0.274 225 E C -1.185 174.900 176.600 -0.859 0.000 0.930 225 E CA -0.749 55.236 56.400 -0.692 0.000 0.770 225 E CB 0.764 30.282 29.700 -0.303 0.000 1.104 225 E HN -0.100 nan 8.360 nan 0.000 0.403 226 F N 4.242 123.941 119.950 -0.419 0.000 2.388 226 F HA 0.317 4.844 4.527 0.000 0.000 0.358 226 F C -0.306 175.175 175.800 -0.531 0.000 1.122 226 F CA -0.925 56.719 58.000 -0.594 0.000 1.056 226 F CB 0.557 38.924 39.000 -1.056 0.000 1.155 226 F HN 0.309 nan 8.300 nan 0.000 0.461 227 L N 5.046 126.090 121.223 -0.298 0.000 2.290 227 L HA 0.367 4.707 4.340 0.000 0.000 0.284 227 L C 0.528 177.528 176.870 0.216 0.000 1.078 227 L CA -0.422 54.291 54.840 -0.211 0.000 0.815 227 L CB 0.368 41.848 42.059 -0.965 0.000 1.162 227 L HN 0.515 nan 8.230 nan 0.000 0.435 228 I N 0.071 120.897 120.570 0.427 0.000 3.045 228 I HA 0.045 4.215 4.170 0.000 0.000 0.288 228 I C 0.882 177.194 176.117 0.325 0.000 1.238 228 I CA -0.037 61.513 61.300 0.416 0.000 1.396 228 I CB 0.451 38.671 38.000 0.366 0.000 1.355 228 I HN 0.551 nan 8.210 nan 0.000 0.601 229 N N 1.569 120.318 118.700 0.081 0.000 2.515 229 N HA -0.055 4.685 4.740 0.000 0.000 0.185 229 N C -0.292 174.839 175.510 -0.632 0.000 1.109 229 N CA 0.823 53.662 53.050 -0.351 0.000 0.903 229 N CB -0.353 37.576 38.487 -0.930 0.000 0.969 229 N HN 0.667 nan 8.380 nan 0.000 0.450 230 H N -0.025 118.909 119.070 -0.226 0.000 2.317 230 H HA 0.273 4.829 4.556 0.000 0.000 0.231 230 H C -2.163 173.070 175.328 -0.159 0.000 1.442 230 H CA -1.516 54.434 56.048 -0.164 0.000 1.336 230 H CB 0.746 30.396 29.762 -0.188 0.000 1.533 230 H HN 0.147 nan 8.280 nan 0.000 0.522 231 P HA 0.266 nan 4.420 nan 0.000 0.274 231 P C -0.343 176.862 177.300 -0.159 0.000 1.246 231 P CA -0.518 62.218 63.100 -0.606 0.000 0.795 231 P CB 1.451 32.077 31.700 -1.790 0.000 1.006 232 A N 1.486 124.237 122.820 -0.114 0.000 2.305 232 A HA 0.527 4.847 4.320 0.000 0.000 0.322 232 A C -1.427 176.126 177.584 -0.051 0.000 1.187 232 A CA -0.359 51.735 52.037 0.095 0.000 0.825 232 A CB 0.288 19.386 19.000 0.163 0.000 1.164 232 A HN 0.581 nan 8.150 nan 0.000 0.498 233 Y N 2.131 122.351 120.300 -0.132 0.000 2.315 233 Y HA 0.488 5.038 4.550 0.000 0.000 0.324 233 Y C -0.197 175.629 175.900 -0.124 0.000 1.062 233 Y CA -0.960 56.892 58.100 -0.414 0.000 1.159 233 Y CB 1.851 39.699 38.460 -1.020 0.000 1.145 233 Y HN 0.559 nan 8.280 nan 0.000 0.442 234 S N 5.776 121.185 115.700 -0.485 0.000 2.473 234 S HA 0.138 4.608 4.470 0.000 0.000 0.312 234 S C 1.050 175.202 174.600 -0.747 0.000 1.087 234 S CA -0.263 57.702 58.200 -0.391 0.000 1.077 234 S CB 0.570 63.741 63.200 -0.049 0.000 1.065 234 S HN 1.005 nan 8.310 nan 0.000 0.510 235 Q N 3.902 123.210 119.800 -0.820 0.000 2.181 235 Q HA -0.140 4.200 4.340 0.000 0.000 0.205 235 Q C 1.699 177.570 176.000 -0.214 0.000 0.980 235 Q CA 1.565 57.017 55.803 -0.585 0.000 0.862 235 Q CB 0.065 28.687 28.738 -0.194 0.000 0.905 235 Q HN 0.686 nan 8.270 nan 0.000 0.429 236 K N -0.919 119.396 120.400 -0.142 0.000 2.103 236 K HA -0.029 4.291 4.320 0.000 0.000 0.204 236 K C 1.459 178.035 176.600 -0.040 0.000 1.052 236 K CA 1.029 57.282 56.287 -0.055 0.000 0.945 236 K CB 0.138 32.620 32.500 -0.029 0.000 0.722 236 K HN 0.099 nan 8.250 nan 0.000 0.443 237 A N 0.287 123.079 122.820 -0.047 0.000 2.379 237 A HA 0.248 4.568 4.320 0.000 0.000 0.236 237 A C 1.114 178.662 177.584 -0.059 0.000 1.272 237 A CA 0.490 52.522 52.037 -0.008 0.000 0.886 237 A CB -0.184 18.878 19.000 0.103 0.000 0.962 237 A HN 0.369 nan 8.150 nan 0.000 0.504 238 G N -0.118 108.632 108.800 -0.084 0.000 2.337 238 G HA2 -0.321 3.639 3.960 0.000 0.000 0.290 238 G HA3 -0.321 3.639 3.960 0.000 0.000 0.290 238 G C 0.344 175.202 174.900 -0.070 0.000 1.003 238 G CA 0.981 46.059 45.100 -0.036 0.000 0.825 238 G HN 0.745 nan 8.290 nan 0.000 0.509 239 R N -0.375 120.029 120.500 -0.160 0.000 2.346 239 R HA 0.703 5.043 4.340 0.000 0.000 0.311 239 R C -0.351 175.803 176.300 -0.242 0.000 0.983 239 R CA -1.009 54.913 56.100 -0.297 0.000 0.880 239 R CB 0.745 30.693 30.300 -0.587 0.000 1.100 239 R HN 0.198 nan 8.270 nan 0.000 0.453 240 L N 5.865 126.891 121.223 -0.328 0.000 2.324 240 L HA 0.449 4.789 4.340 0.000 0.000 0.274 240 L C -1.183 175.483 176.870 -0.340 0.000 1.012 240 L CA -0.975 53.608 54.840 -0.428 0.000 0.859 240 L CB 1.540 43.179 42.059 -0.699 0.000 1.224 240 L HN 0.465 nan 8.230 nan 0.000 0.429 241 V N 4.231 123.967 119.914 -0.296 0.000 2.353 241 V HA 0.214 4.334 4.120 0.000 0.000 0.264 241 V C -0.457 175.601 176.094 -0.061 0.000 1.049 241 V CA -0.432 61.787 62.300 -0.135 0.000 0.896 241 V CB 0.862 32.639 31.823 -0.077 0.000 1.025 241 V HN 0.619 nan 8.190 nan 0.000 0.475 242 W N 8.236 129.485 121.300 -0.084 0.000 2.296 242 W HA 0.499 5.159 4.660 0.000 0.000 0.316 242 W C -2.813 173.742 176.519 0.060 0.000 1.022 242 W CA -2.692 54.629 57.345 -0.040 0.000 1.324 242 W CB 2.247 31.647 29.460 -0.100 0.000 1.227 242 W HN 0.425 nan 8.180 nan 0.000 0.409 243 P HA 0.342 nan 4.420 nan 0.000 0.278 243 P C -0.170 177.322 177.300 0.320 0.000 1.266 243 P CA 0.153 63.435 63.100 0.304 0.000 0.807 243 P CB 1.406 33.243 31.700 0.228 0.000 1.094 244 T N -3.018 111.671 114.554 0.225 0.000 2.940 244 T HA 0.321 4.671 4.350 0.000 0.000 0.288 244 T C 0.672 175.534 174.700 0.270 0.000 1.045 244 T CA -0.340 61.857 62.100 0.162 0.000 1.018 244 T CB 0.229 69.134 68.868 0.063 0.000 1.151 244 T HN 0.135 nan 8.240 nan 0.000 0.529 245 Y N 0.997 121.340 120.300 0.072 0.000 2.365 245 Y HA -0.071 4.479 4.550 0.000 0.000 0.287 245 Y C 3.015 178.925 175.900 0.018 0.000 1.162 245 Y CA 1.607 59.725 58.100 0.031 0.000 1.260 245 Y CB -1.379 37.053 38.460 -0.048 0.000 0.976 245 Y HN 0.932 nan 8.280 nan 0.000 0.548 246 T N -4.629 110.029 114.554 0.173 0.000 3.065 246 T HA 0.366 4.716 4.350 0.000 0.000 0.252 246 T C 1.808 176.563 174.700 0.092 0.000 1.099 246 T CA 0.816 62.974 62.100 0.097 0.000 1.063 246 T CB 0.058 68.954 68.868 0.048 0.000 0.948 246 T HN 0.399 nan 8.240 nan 0.000 0.506 247 G N 1.265 110.131 108.800 0.109 0.000 2.201 247 G HA2 -0.219 3.741 3.960 0.000 0.000 0.212 247 G HA3 -0.219 3.741 3.960 0.000 0.000 0.212 247 G C -0.021 174.914 174.900 0.059 0.000 0.994 247 G CA 0.054 45.210 45.100 0.093 0.000 0.644 247 G HN 0.830 nan 8.290 nan 0.000 0.508 248 K N 0.766 121.190 120.400 0.041 0.000 2.382 248 K HA 0.544 4.864 4.320 0.000 0.000 0.275 248 K C -0.040 176.564 176.600 0.007 0.000 1.009 248 K CA -0.128 56.153 56.287 -0.011 0.000 0.970 248 K CB 0.144 32.619 32.500 -0.042 0.000 0.934 248 K HN 0.276 nan 8.250 nan 0.000 0.479 249 I N 4.020 124.561 120.570 -0.048 0.000 2.465 249 I HA 0.211 4.381 4.170 0.000 0.000 0.291 249 I C -0.329 175.739 176.117 -0.082 0.000 1.014 249 I CA -0.905 60.400 61.300 0.008 0.000 1.093 249 I CB 1.657 39.681 38.000 0.041 0.000 1.267 249 I HN 0.587 nan 8.210 nan 0.000 0.431 250 H N 5.772 124.907 119.070 0.108 0.000 2.467 250 H HA 0.451 5.007 4.556 0.000 0.000 0.326 250 H C -0.917 174.441 175.328 0.050 0.000 1.094 250 H CA -0.496 55.623 56.048 0.117 0.000 1.253 250 H CB 1.958 31.850 29.762 0.217 0.000 1.439 250 H HN 0.511 nan 8.280 nan 0.000 0.479 251 Q N 2.875 122.724 119.800 0.081 0.000 2.321 251 Q HA 0.401 4.741 4.340 0.000 0.000 0.270 251 Q C -0.930 174.976 176.000 -0.157 0.000 1.032 251 Q CA -0.934 54.834 55.803 -0.059 0.000 0.784 251 Q CB 2.469 31.163 28.738 -0.073 0.000 1.264 251 Q HN 0.422 nan 8.270 nan 0.000 0.448 252 I N 1.616 122.001 120.570 -0.309 0.000 2.418 252 I HA 0.160 4.330 4.170 0.000 0.000 0.287 252 I C -0.535 175.307 176.117 -0.459 0.000 1.008 252 I CA -0.585 60.409 61.300 -0.510 0.000 1.104 252 I CB 1.525 39.082 38.000 -0.739 0.000 1.264 252 I HN 0.427 nan 8.210 nan 0.000 0.438 253 D N 5.878 126.034 120.400 -0.408 0.000 2.295 253 D HA 0.265 4.905 4.640 0.000 0.000 0.248 253 D C 0.123 176.203 176.300 -0.366 0.000 1.154 253 D CA -0.031 53.783 54.000 -0.309 0.000 0.857 253 D CB 1.251 41.923 40.800 -0.213 0.000 1.117 253 D HN 0.268 nan 8.370 nan 0.000 0.468 254 L N 3.056 124.089 121.223 -0.315 0.000 2.766 254 L HA 0.076 4.416 4.340 0.000 0.000 0.242 254 L C 2.249 179.034 176.870 -0.143 0.000 1.136 254 L CA 0.281 54.920 54.840 -0.335 0.000 0.933 254 L CB -0.594 41.218 42.059 -0.411 0.000 1.241 254 L HN 0.515 nan 8.230 nan 0.000 0.522 255 S N -0.683 114.956 115.700 -0.102 0.000 2.374 255 S HA -0.246 4.224 4.470 0.000 0.000 0.227 255 S C 2.092 176.676 174.600 -0.026 0.000 1.037 255 S CA 1.586 59.760 58.200 -0.044 0.000 1.024 255 S CB -0.858 62.317 63.200 -0.042 0.000 0.861 255 S HN 0.532 nan 8.310 nan 0.000 0.456 256 S N 0.910 116.583 115.700 -0.045 0.000 2.507 256 S HA 0.291 4.761 4.470 0.000 0.000 0.235 256 S C 1.743 176.347 174.600 0.006 0.000 0.988 256 S CA 0.935 59.121 58.200 -0.022 0.000 0.944 256 S CB -0.907 62.272 63.200 -0.035 0.000 0.762 256 S HN 1.670 nan 8.310 nan 0.000 0.526 257 G N 0.036 108.849 108.800 0.021 0.000 2.176 257 G HA2 -0.139 3.821 3.960 0.000 0.000 0.232 257 G HA3 -0.139 3.821 3.960 0.000 0.000 0.232 257 G C -0.471 174.532 174.900 0.171 0.000 0.986 257 G CA 0.123 45.283 45.100 0.101 0.000 0.643 257 G HN 0.563 nan 8.290 nan 0.000 0.522 258 D N 0.301 120.731 120.400 0.051 0.000 2.738 258 D HA 0.639 5.279 4.640 0.000 0.000 0.237 258 D C 0.502 176.688 176.300 -0.191 0.000 1.123 258 D CA 0.462 54.492 54.000 0.049 0.000 0.856 258 D CB 1.649 42.473 40.800 0.040 0.000 1.552 258 D HN 0.625 nan 8.370 nan 0.000 0.480 259 A N 2.214 124.858 122.820 -0.294 0.000 2.540 259 A HA 0.237 4.557 4.320 0.000 0.000 0.239 259 A C 0.236 177.522 177.584 -0.497 0.000 1.061 259 A CA 0.482 52.161 52.037 -0.596 0.000 0.758 259 A CB 0.224 18.866 19.000 -0.597 0.000 0.991 259 A HN 0.445 nan 8.150 nan 0.000 0.502 260 K N 2.862 122.874 120.400 -0.647 0.000 2.652 260 K HA 0.435 4.755 4.320 0.000 0.000 0.249 260 K C -1.818 174.475 176.600 -0.512 0.000 0.986 260 K CA -0.386 55.662 56.287 -0.400 0.000 0.867 260 K CB 0.642 33.009 32.500 -0.221 0.000 1.201 260 K HN 0.493 nan 8.250 nan 0.000 0.450 261 F N 4.745 124.629 119.950 -0.111 0.000 2.444 261 F HA 0.203 4.730 4.527 0.000 0.000 0.360 261 F C 0.360 176.123 175.800 -0.063 0.000 1.106 261 F CA -0.616 57.323 58.000 -0.103 0.000 1.170 261 F CB 0.346 39.313 39.000 -0.053 0.000 1.113 261 F HN 0.263 nan 8.300 nan 0.000 0.521 262 L N 4.976 126.219 121.223 0.034 0.000 2.468 262 L HA 0.413 4.753 4.340 0.000 0.000 0.254 262 L C -1.896 175.001 176.870 0.045 0.000 1.171 262 L CA -2.215 52.635 54.840 0.016 0.000 0.809 262 L CB -0.560 41.481 42.059 -0.031 0.000 1.155 262 L HN 0.368 nan 8.230 nan 0.000 0.473 263 P HA 0.207 nan 4.420 nan 0.000 0.267 263 P C -0.821 176.470 177.300 -0.015 0.000 1.205 263 P CA -0.282 62.822 63.100 0.007 0.000 0.765 263 P CB 0.440 32.138 31.700 -0.004 0.000 0.828 264 A N 3.036 125.832 122.820 -0.040 0.000 2.429 264 A HA 0.428 4.748 4.320 0.000 0.000 0.242 264 A C -0.131 177.404 177.584 -0.081 0.000 1.088 264 A CA 0.064 52.037 52.037 -0.107 0.000 0.784 264 A CB 0.216 19.099 19.000 -0.194 0.000 1.038 264 A HN 0.403 nan 8.150 nan 0.000 0.501 265 V N 0.544 120.404 119.914 -0.089 0.000 2.971 265 V HA 0.379 4.499 4.120 0.000 0.000 0.309 265 V C -0.754 175.305 176.094 -0.059 0.000 1.130 265 V CA -0.593 61.671 62.300 -0.060 0.000 0.964 265 V CB 2.104 33.904 31.823 -0.039 0.000 1.029 265 V HN 0.976 nan 8.190 nan 0.000 0.427 266 E N 1.831 122.001 120.200 -0.050 0.000 2.081 266 E HA 0.620 4.970 4.350 0.000 0.000 0.281 266 E C 0.721 177.299 176.600 -0.038 0.000 0.986 266 E CA 0.243 56.618 56.400 -0.042 0.000 0.796 266 E CB 1.560 31.234 29.700 -0.043 0.000 1.085 266 E HN 0.771 nan 8.360 nan 0.000 0.398 267 A N 5.076 127.884 122.820 -0.020 0.000 2.067 267 A HA 0.047 4.367 4.320 0.000 0.000 0.219 267 A C 0.536 178.096 177.584 -0.041 0.000 1.158 267 A CA 0.716 52.740 52.037 -0.021 0.000 0.661 267 A CB -0.067 18.943 19.000 0.016 0.000 0.801 267 A HN 0.559 nan 8.150 nan 0.000 0.452 268 L N 0.117 121.320 121.223 -0.033 0.000 2.331 268 L HA 0.371 4.711 4.340 0.000 0.000 0.275 268 L C 0.775 177.593 176.870 -0.086 0.000 1.022 268 L CA -0.708 54.095 54.840 -0.062 0.000 0.812 268 L CB 1.980 44.038 42.059 -0.001 0.000 1.257 268 L HN 0.292 nan 8.230 nan 0.000 0.435 269 T N -2.757 111.712 114.554 -0.141 0.000 2.849 269 T HA 0.140 4.490 4.350 0.000 0.000 0.284 269 T C 0.948 175.589 174.700 -0.098 0.000 1.004 269 T CA -0.724 61.298 62.100 -0.129 0.000 1.021 269 T CB 1.100 69.864 68.868 -0.172 0.000 1.013 269 T HN 0.528 nan 8.240 nan 0.000 0.527 270 E N 1.003 121.157 120.200 -0.077 0.000 2.085 270 E HA -0.137 4.213 4.350 0.000 0.000 0.194 270 E C 2.415 178.985 176.600 -0.050 0.000 0.994 270 E CA 1.647 58.016 56.400 -0.052 0.000 0.801 270 E CB -1.021 28.652 29.700 -0.045 0.000 0.743 270 E HN 0.842 nan 8.360 nan 0.000 0.453 271 A N 1.403 124.176 122.820 -0.077 0.000 1.898 271 A HA -0.186 4.134 4.320 0.000 0.000 0.216 271 A C 2.068 179.605 177.584 -0.077 0.000 1.181 271 A CA 1.414 53.408 52.037 -0.073 0.000 0.620 271 A CB -0.380 18.560 19.000 -0.099 0.000 0.819 271 A HN 0.212 nan 8.150 nan 0.000 0.442 272 E N -0.384 119.714 120.200 -0.171 0.000 2.072 272 E HA -0.156 4.194 4.350 0.000 0.000 0.191 272 E C 2.316 178.965 176.600 0.082 0.000 0.985 272 E CA 0.984 57.242 56.400 -0.237 0.000 0.801 272 E CB -0.177 29.217 29.700 -0.510 0.000 0.750 272 E HN 0.513 nan 8.360 nan 0.000 0.452 273 R N 0.511 121.034 120.500 0.038 0.000 2.092 273 R HA -0.020 4.320 4.340 0.000 0.000 0.231 273 R C 2.361 178.707 176.300 0.077 0.000 1.119 273 R CA 0.953 57.099 56.100 0.078 0.000 0.970 273 R CB -0.272 30.047 30.300 0.032 0.000 0.864 273 R HN 0.089 nan 8.270 nan 0.000 0.440 274 A N 1.468 124.318 122.820 0.050 0.000 1.902 274 A HA -0.152 4.168 4.320 0.000 0.000 0.217 274 A C 1.512 179.140 177.584 0.074 0.000 1.181 274 A CA 1.368 53.431 52.037 0.045 0.000 0.623 274 A CB -0.231 18.782 19.000 0.022 0.000 0.818 274 A HN 0.125 nan 8.150 nan 0.000 0.443 275 D N -0.610 119.867 120.400 0.127 0.000 2.332 275 D HA 0.226 4.866 4.640 0.000 0.000 0.244 275 D C 1.107 177.510 176.300 0.171 0.000 1.136 275 D CA 0.979 55.084 54.000 0.174 0.000 0.884 275 D CB -0.292 40.668 40.800 0.268 0.000 0.906 275 D HN 0.589 nan 8.370 nan 0.000 0.520 276 G N 0.881 109.759 108.800 0.129 0.000 2.198 276 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 276 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 276 G C -0.269 174.641 174.900 0.016 0.000 1.042 276 G CA -0.345 44.784 45.100 0.048 0.000 0.791 276 G HN 0.196 nan 8.290 nan 0.000 0.502 277 W N -0.156 121.119 121.300 -0.042 0.000 2.315 277 W HA 0.809 5.469 4.660 0.000 0.000 0.316 277 W C 0.949 177.454 176.519 -0.022 0.000 1.211 277 W CA -0.416 56.901 57.345 -0.046 0.000 1.201 277 W CB 0.829 30.243 29.460 -0.078 0.000 1.184 277 W HN 0.250 nan 8.180 nan 0.000 0.544 278 R N 2.767 123.370 120.500 0.172 0.000 2.734 278 R HA 0.383 4.723 4.340 0.000 0.000 0.271 278 R C -2.595 173.788 176.300 0.138 0.000 1.021 278 R CA -1.876 54.299 56.100 0.126 0.000 0.893 278 R CB 2.241 32.571 30.300 0.050 0.000 1.244 278 R HN 0.121 nan 8.270 nan 0.000 0.464 279 P HA 0.335 nan 4.420 nan 0.000 0.276 279 P C -0.778 176.596 177.300 0.124 0.000 1.252 279 P CA -0.302 62.890 63.100 0.153 0.000 0.802 279 P CB 1.239 33.039 31.700 0.166 0.000 1.035 280 G N -1.657 107.224 108.800 0.135 0.000 2.655 280 G HA2 0.592 4.552 3.960 0.000 0.000 0.296 280 G HA3 0.592 4.552 3.960 0.000 0.000 0.296 280 G C -0.757 174.224 174.900 0.135 0.000 1.485 280 G CA 0.005 45.175 45.100 0.117 0.000 0.869 280 G HN 0.819 nan 8.290 nan 0.000 0.540 281 G N -0.329 108.558 108.800 0.145 0.000 2.280 281 G HA2 0.040 4.000 3.960 0.000 0.000 0.277 281 G HA3 0.040 4.000 3.960 0.000 0.000 0.277 281 G C 0.304 175.358 174.900 0.255 0.000 1.288 281 G CA 0.229 45.437 45.100 0.180 0.000 1.075 281 G HN 0.976 nan 8.290 nan 0.000 0.480 282 W N 0.240 121.491 121.300 -0.082 0.000 3.549 282 W HA 0.293 4.953 4.660 0.000 0.000 0.260 282 W C 0.788 177.034 176.519 -0.455 0.000 1.572 282 W CA 0.537 57.697 57.345 -0.308 0.000 2.140 282 W CB 0.183 29.500 29.460 -0.239 0.000 1.431 282 W HN 0.506 nan 8.180 nan 0.000 0.525 283 Q N 2.269 122.009 119.800 -0.100 0.000 2.431 283 Q HA -0.018 4.323 4.340 0.000 0.000 0.234 283 Q C 0.805 176.867 176.000 0.102 0.000 1.203 283 Q CA 0.244 56.037 55.803 -0.017 0.000 0.902 283 Q CB 0.857 29.675 28.738 0.133 0.000 1.455 283 Q HN 0.393 nan 8.270 nan 0.000 0.515 284 Q N 0.458 120.322 119.800 0.107 0.000 2.354 284 Q HA 0.031 4.371 4.340 0.000 0.000 0.203 284 Q C 0.442 176.549 176.000 0.179 0.000 0.933 284 Q CA 0.408 56.303 55.803 0.153 0.000 0.901 284 Q CB 0.544 29.377 28.738 0.158 0.000 1.007 284 Q HN 0.430 nan 8.270 nan 0.000 0.495 285 V N -2.174 117.849 119.914 0.181 0.000 2.769 285 V HA 0.910 5.030 4.120 0.000 0.000 0.312 285 V C -0.714 175.523 176.094 0.239 0.000 1.061 285 V CA -1.198 61.226 62.300 0.207 0.000 0.931 285 V CB 1.606 33.535 31.823 0.176 0.000 1.010 285 V HN 0.029 nan 8.190 nan 0.000 0.433 286 A N 2.855 125.855 122.820 0.301 0.000 2.454 286 A HA 0.893 5.213 4.320 0.000 0.000 0.302 286 A C -1.710 176.141 177.584 0.445 0.000 1.079 286 A CA -0.734 51.494 52.037 0.319 0.000 0.731 286 A CB 1.975 21.112 19.000 0.229 0.000 1.299 286 A HN 1.546 nan 8.150 nan 0.000 0.413 287 Y N 0.920 121.372 120.300 0.253 0.000 2.331 287 Y HA 0.512 5.062 4.550 0.000 0.000 0.326 287 Y C -0.696 175.346 175.900 0.236 0.000 1.020 287 Y CA -0.415 57.835 58.100 0.249 0.000 1.136 287 Y CB 1.248 39.787 38.460 0.131 0.000 1.157 287 Y HN 0.892 nan 8.280 nan 0.000 0.444 288 H N 5.896 124.788 119.070 -0.297 0.000 2.723 288 H HA 0.314 4.870 4.556 0.000 0.000 0.294 288 H C 1.310 176.248 175.328 -0.650 0.000 1.079 288 H CA 0.289 56.174 56.048 -0.271 0.000 1.411 288 H CB 0.841 30.593 29.762 -0.016 0.000 1.439 288 H HN 0.875 nan 8.280 nan 0.000 0.474 289 R N 3.731 123.852 120.500 -0.632 0.000 2.070 289 R HA -0.145 4.195 4.340 0.000 0.000 0.233 289 R C 1.898 178.069 176.300 -0.216 0.000 1.137 289 R CA 1.510 57.419 56.100 -0.318 0.000 0.945 289 R CB -0.300 29.956 30.300 -0.073 0.000 0.845 289 R HN 0.711 nan 8.270 nan 0.000 0.430 290 A N 0.883 123.540 122.820 -0.273 0.000 1.902 290 A HA -0.116 4.204 4.320 0.000 0.000 0.217 290 A C 2.099 179.745 177.584 0.104 0.000 1.181 290 A CA 1.313 53.331 52.037 -0.032 0.000 0.623 290 A CB -0.409 18.608 19.000 0.029 0.000 0.818 290 A HN 0.379 nan 8.150 nan 0.000 0.443 291 L N -1.315 120.095 121.223 0.312 0.000 2.567 291 L HA 0.067 4.407 4.340 0.000 0.000 0.225 291 L C 0.547 177.440 176.870 0.038 0.000 1.119 291 L CA 0.512 55.450 54.840 0.163 0.000 0.871 291 L CB -0.333 41.800 42.059 0.124 0.000 1.036 291 L HN 0.494 nan 8.230 nan 0.000 0.459 292 D N 1.492 121.859 120.400 -0.056 0.000 2.737 292 D HA -0.213 4.427 4.640 0.000 0.000 0.238 292 D C 0.083 176.336 176.300 -0.078 0.000 1.157 292 D CA 0.642 54.579 54.000 -0.106 0.000 0.694 292 D CB -0.225 40.606 40.800 0.051 0.000 1.021 292 D HN 0.301 nan 8.370 nan 0.000 0.420 293 R N 0.364 120.770 120.500 -0.157 0.000 2.803 293 R HA 0.768 5.108 4.340 0.000 0.000 0.276 293 R C -0.090 176.151 176.300 -0.100 0.000 0.978 293 R CA -1.091 54.927 56.100 -0.136 0.000 0.939 293 R CB 1.483 31.665 30.300 -0.196 0.000 1.179 293 R HN 0.150 nan 8.270 nan 0.000 0.472 294 I N 2.084 122.553 120.570 -0.169 0.000 2.433 294 I HA 0.343 4.513 4.170 0.000 0.000 0.292 294 I C -1.119 174.840 176.117 -0.263 0.000 1.001 294 I CA -0.826 60.471 61.300 -0.006 0.000 1.119 294 I CB 1.315 39.362 38.000 0.079 0.000 1.289 294 I HN 0.403 nan 8.210 nan 0.000 0.438 295 Y N 6.237 126.603 120.300 0.110 0.000 2.364 295 Y HA 0.656 5.206 4.550 0.000 0.000 0.340 295 Y C -0.567 175.403 175.900 0.116 0.000 0.975 295 Y CA -0.927 57.232 58.100 0.100 0.000 1.089 295 Y CB 1.771 40.303 38.460 0.119 0.000 1.192 295 Y HN 0.329 nan 8.280 nan 0.000 0.454 296 L N 3.943 125.291 121.223 0.207 0.000 2.438 296 L HA 0.537 4.877 4.340 0.000 0.000 0.270 296 L C -1.478 175.511 176.870 0.198 0.000 0.972 296 L CA -0.674 54.278 54.840 0.187 0.000 0.831 296 L CB 1.679 43.820 42.059 0.136 0.000 1.273 296 L HN 0.643 nan 8.230 nan 0.000 0.405 297 L N 6.003 127.348 121.223 0.203 0.000 2.385 297 L HA 0.475 4.815 4.340 0.000 0.000 0.281 297 L C -0.282 176.722 176.870 0.223 0.000 1.106 297 L CA -0.213 54.753 54.840 0.211 0.000 0.856 297 L CB 0.621 42.792 42.059 0.187 0.000 1.186 297 L HN 0.597 nan 8.230 nan 0.000 0.453 298 V N 0.261 120.347 119.914 0.286 0.000 3.130 298 V HA 0.803 4.924 4.120 0.000 0.000 0.310 298 V C -0.997 175.342 176.094 0.409 0.000 1.158 298 V CA -0.647 61.847 62.300 0.325 0.000 1.029 298 V CB 2.503 34.537 31.823 0.352 0.000 1.057 298 V HN 0.643 nan 8.190 nan 0.000 0.436 299 D N -0.159 120.369 120.400 0.212 0.000 2.764 299 D HA 0.239 4.879 4.640 0.000 0.000 0.293 299 D C -1.415 174.503 176.300 -0.637 0.000 1.287 299 D CA -0.483 53.381 54.000 -0.226 0.000 0.768 299 D CB 2.186 43.002 40.800 0.027 0.000 1.288 299 D HN 0.807 nan 8.370 nan 0.000 0.426 300 Q N 1.004 120.170 119.800 -1.056 0.000 2.288 300 Q HA 0.489 4.829 4.340 0.000 0.000 0.258 300 Q C 0.001 175.791 176.000 -0.350 0.000 0.957 300 Q CA 0.044 55.354 55.803 -0.822 0.000 0.919 300 Q CB 1.420 29.651 28.738 -0.844 0.000 1.185 300 Q HN 0.340 nan 8.270 nan 0.000 0.408 301 R N 0.348 120.721 120.500 -0.212 0.000 2.728 301 R HA 0.345 4.685 4.340 0.000 0.000 0.274 301 R C -1.551 174.712 176.300 -0.062 0.000 1.030 301 R CA -0.975 55.062 56.100 -0.105 0.000 0.876 301 R CB 0.686 30.946 30.300 -0.067 0.000 1.259 301 R HN 0.513 nan 8.270 nan 0.000 0.468 302 D N -0.240 120.146 120.400 -0.023 0.000 2.371 302 D HA -0.029 4.611 4.640 0.000 0.000 0.242 302 D C 0.910 177.188 176.300 -0.035 0.000 1.218 302 D CA 0.010 54.010 54.000 0.000 0.000 0.945 302 D CB 1.116 41.950 40.800 0.057 0.000 1.137 302 D HN 0.622 nan 8.370 nan 0.000 0.464 303 E N 0.321 120.459 120.200 -0.103 0.000 2.208 303 E HA -0.106 4.244 4.350 0.000 0.000 0.193 303 E C 0.592 176.930 176.600 -0.437 0.000 0.988 303 E CA 0.545 56.754 56.400 -0.318 0.000 0.828 303 E CB -0.183 29.227 29.700 -0.483 0.000 0.763 303 E HN 0.587 nan 8.360 nan 0.000 0.478 304 W N 1.030 122.396 121.300 0.110 0.000 3.151 304 W HA 0.328 4.988 4.660 0.000 0.000 0.424 304 W C 0.555 177.173 176.519 0.165 0.000 1.012 304 W CA -0.870 56.590 57.345 0.193 0.000 2.018 304 W CB 0.776 30.318 29.460 0.136 0.000 1.087 304 W HN -0.179 nan 8.180 nan 0.000 0.740 305 R N 0.955 121.588 120.500 0.222 0.000 2.767 305 R HA 0.061 4.401 4.340 0.000 0.000 0.377 305 R C 1.344 177.660 176.300 0.028 0.000 1.151 305 R CA -0.031 56.119 56.100 0.084 0.000 1.046 305 R CB -0.485 29.848 30.300 0.054 0.000 1.404 305 R HN 0.476 nan 8.270 nan 0.000 0.580 306 H N -0.775 118.252 119.070 -0.072 0.000 2.561 306 H HA 0.077 4.633 4.556 0.000 0.000 0.278 306 H C 0.404 175.723 175.328 -0.014 0.000 1.014 306 H CA 0.490 56.452 56.048 -0.143 0.000 1.211 306 H CB 0.316 29.788 29.762 -0.482 0.000 1.365 306 H HN 0.050 nan 8.280 nan 0.000 0.594 307 K N 1.329 121.623 120.400 -0.178 0.000 2.358 307 K HA 0.080 4.400 4.320 0.000 0.000 0.200 307 K C 0.449 177.077 176.600 0.047 0.000 1.030 307 K CA 0.271 56.559 56.287 0.001 0.000 1.097 307 K CB 0.928 33.434 32.500 0.011 0.000 0.862 307 K HN 0.337 nan 8.250 nan 0.000 0.534 308 T N -0.948 113.617 114.554 0.019 0.000 2.828 308 T HA 0.471 4.822 4.350 0.000 0.000 0.290 308 T C 0.555 175.290 174.700 0.058 0.000 1.019 308 T CA -0.919 61.200 62.100 0.031 0.000 1.031 308 T CB 1.437 70.316 68.868 0.019 0.000 1.001 308 T HN 0.085 nan 8.240 nan 0.000 0.531 309 A N 1.612 124.466 122.820 0.056 0.000 2.366 309 A HA 0.585 4.905 4.320 0.000 0.000 0.249 309 A C 0.527 178.156 177.584 0.075 0.000 1.084 309 A CA -0.660 51.422 52.037 0.074 0.000 0.794 309 A CB -0.075 18.966 19.000 0.068 0.000 1.034 309 A HN 0.892 nan 8.150 nan 0.000 0.491 310 S N -0.720 115.039 115.700 0.097 0.000 2.677 310 S HA 0.618 5.088 4.470 0.000 0.000 0.304 310 S C 0.424 175.075 174.600 0.085 0.000 1.108 310 S CA -0.769 57.503 58.200 0.120 0.000 0.944 310 S CB 1.753 65.057 63.200 0.173 0.000 1.127 310 S HN 0.641 nan 8.310 nan 0.000 0.511 311 R N -0.639 119.904 120.500 0.072 0.000 2.509 311 R HA 0.344 4.684 4.340 0.000 0.000 0.297 311 R C -1.106 174.913 176.300 -0.469 0.000 0.951 311 R CA 0.191 56.155 56.100 -0.226 0.000 1.103 311 R CB 0.381 30.438 30.300 -0.406 0.000 1.283 311 R HN 0.416 nan 8.270 nan 0.000 0.534 312 F N -0.349 119.696 119.950 0.158 0.000 2.577 312 F HA 0.538 5.065 4.527 0.000 0.000 0.318 312 F C -0.203 175.707 175.800 0.184 0.000 1.065 312 F CA -1.369 56.755 58.000 0.205 0.000 0.929 312 F CB 1.857 41.069 39.000 0.352 0.000 1.237 312 F HN -0.431 nan 8.300 nan 0.000 0.468 313 V N 2.855 122.975 119.914 0.343 0.000 2.525 313 V HA 0.561 4.681 4.120 0.000 0.000 0.299 313 V C -0.703 175.455 176.094 0.107 0.000 1.034 313 V CA -0.912 61.538 62.300 0.250 0.000 0.863 313 V CB 1.859 33.857 31.823 0.291 0.000 0.999 313 V HN 0.657 nan 8.190 nan 0.000 0.423 314 V N 3.432 123.373 119.914 0.045 0.000 2.713 314 V HA 0.867 4.987 4.120 0.000 0.000 0.307 314 V C -0.363 175.625 176.094 -0.175 0.000 1.052 314 V CA -0.686 61.544 62.300 -0.118 0.000 0.967 314 V CB 1.770 33.528 31.823 -0.107 0.000 1.019 314 V HN 0.488 nan 8.190 nan 0.000 0.459 315 V N 4.783 124.510 119.914 -0.311 0.000 2.588 315 V HA 0.685 4.805 4.120 0.000 0.000 0.304 315 V C -0.244 175.660 176.094 -0.317 0.000 1.042 315 V CA -0.388 61.661 62.300 -0.417 0.000 0.877 315 V CB 1.366 32.892 31.823 -0.495 0.000 0.996 315 V HN 1.056 nan 8.190 nan 0.000 0.425 316 L N 0.256 121.303 121.223 -0.292 0.000 2.359 316 L HA 0.775 5.115 4.340 0.000 0.000 0.256 316 L C -0.666 176.113 176.870 -0.153 0.000 1.026 316 L CA -0.750 53.978 54.840 -0.185 0.000 0.828 316 L CB 2.240 44.224 42.059 -0.125 0.000 1.406 316 L HN 0.471 nan 8.230 nan 0.000 0.413 317 D N 1.148 121.489 120.400 -0.099 0.000 2.352 317 D HA 0.264 4.904 4.640 0.000 0.000 0.245 317 D C 1.099 177.388 176.300 -0.020 0.000 1.224 317 D CA 0.503 54.468 54.000 -0.059 0.000 0.879 317 D CB 2.060 42.832 40.800 -0.047 0.000 1.057 317 D HN 0.782 nan 8.370 nan 0.000 0.491 318 A N 5.344 128.178 122.820 0.022 0.000 2.009 318 A HA -0.237 4.083 4.320 0.000 0.000 0.222 318 A C 2.059 179.671 177.584 0.046 0.000 1.175 318 A CA 1.429 53.513 52.037 0.079 0.000 0.651 318 A CB -0.222 18.916 19.000 0.230 0.000 0.815 318 A HN 0.618 nan 8.150 nan 0.000 0.459 319 K N -1.040 119.379 120.400 0.032 0.000 2.029 319 K HA -0.096 4.224 4.320 0.000 0.000 0.205 319 K C 2.251 178.849 176.600 -0.002 0.000 1.042 319 K CA 1.827 58.124 56.287 0.016 0.000 0.949 319 K CB -0.352 32.158 32.500 0.016 0.000 0.740 319 K HN 0.596 nan 8.250 nan 0.000 0.442 320 T N -3.018 111.530 114.554 -0.011 0.000 3.043 320 T HA 0.105 4.455 4.350 0.000 0.000 0.263 320 T C 1.420 176.103 174.700 -0.028 0.000 1.094 320 T CA 1.166 63.254 62.100 -0.020 0.000 1.127 320 T CB 0.015 68.868 68.868 -0.025 0.000 0.905 320 T HN 0.464 nan 8.240 nan 0.000 0.490 321 G N 1.319 110.100 108.800 -0.031 0.000 2.179 321 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 321 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 321 G C -0.111 174.756 174.900 -0.055 0.000 0.977 321 G CA 0.347 45.423 45.100 -0.040 0.000 0.641 321 G HN 0.945 nan 8.290 nan 0.000 0.533 322 E N 0.342 120.508 120.200 -0.056 0.000 2.415 322 E HA 0.313 4.663 4.350 0.000 0.000 0.262 322 E C 0.604 177.150 176.600 -0.090 0.000 1.038 322 E CA -0.481 55.879 56.400 -0.067 0.000 0.921 322 E CB 0.320 29.984 29.700 -0.059 0.000 0.950 322 E HN 0.306 nan 8.360 nan 0.000 0.438 323 R N 4.386 124.825 120.500 -0.101 0.000 2.216 323 R HA 0.143 4.483 4.340 0.000 0.000 0.332 323 R C 0.255 176.474 176.300 -0.136 0.000 1.056 323 R CA 0.169 56.191 56.100 -0.130 0.000 0.901 323 R CB 0.190 30.407 30.300 -0.138 0.000 1.039 323 R HN 0.692 nan 8.270 nan 0.000 0.456 324 L N 2.247 123.372 121.223 -0.164 0.000 2.168 324 L HA 0.421 4.761 4.340 0.000 0.000 0.203 324 L C 0.690 177.446 176.870 -0.189 0.000 1.078 324 L CA 0.732 55.478 54.840 -0.155 0.000 0.780 324 L CB -0.142 41.822 42.059 -0.159 0.000 0.939 324 L HN 0.765 nan 8.230 nan 0.000 0.451 325 A N -0.439 122.209 122.820 -0.287 0.000 2.564 325 A HA 0.609 4.929 4.320 0.000 0.000 0.291 325 A C -1.431 175.852 177.584 -0.501 0.000 1.102 325 A CA -0.538 51.260 52.037 -0.399 0.000 0.660 325 A CB 1.609 20.281 19.000 -0.548 0.000 1.283 325 A HN -0.056 nan 8.150 nan 0.000 0.430 326 K N 0.849 120.942 120.400 -0.512 0.000 2.652 326 K HA 0.573 4.893 4.320 0.000 0.000 0.249 326 K C -2.070 174.438 176.600 -0.154 0.000 0.986 326 K CA -0.337 55.752 56.287 -0.329 0.000 0.867 326 K CB 0.732 33.122 32.500 -0.185 0.000 1.201 326 K HN 0.454 nan 8.250 nan 0.000 0.450 327 F N 2.134 122.150 119.950 0.109 0.000 2.420 327 F HA 0.330 4.857 4.527 0.000 0.000 0.342 327 F C 0.407 176.268 175.800 0.101 0.000 1.113 327 F CA -0.861 57.188 58.000 0.083 0.000 1.059 327 F CB 1.492 40.501 39.000 0.014 0.000 1.128 327 F HN 0.371 nan 8.300 nan 0.000 0.475 328 E N 3.899 124.245 120.200 0.244 0.000 2.001 328 E HA 0.142 4.492 4.350 0.000 0.000 0.279 328 E C 0.678 177.202 176.600 -0.127 0.000 1.045 328 E CA -0.276 56.096 56.400 -0.047 0.000 0.833 328 E CB 0.745 30.453 29.700 0.014 0.000 1.077 328 E HN 0.511 nan 8.360 nan 0.000 0.397 329 M N 0.984 120.457 119.600 -0.212 0.000 2.213 329 M HA -0.051 4.429 4.480 0.000 0.000 0.263 329 M C 1.586 177.755 176.300 -0.218 0.000 1.062 329 M CA 1.319 56.517 55.300 -0.171 0.000 1.105 329 M CB -1.044 31.470 32.600 -0.142 0.000 1.385 329 M HN 0.850 nan 8.290 nan 0.000 0.417 330 G N 0.486 109.075 108.800 -0.351 0.000 2.148 330 G HA2 -0.249 3.711 3.960 0.000 0.000 0.254 330 G HA3 -0.249 3.711 3.960 0.000 0.000 0.254 330 G C -0.064 174.348 174.900 -0.814 0.000 0.981 330 G CA 0.736 45.529 45.100 -0.511 0.000 0.670 330 G HN 0.595 nan 8.290 nan 0.000 0.528 331 H N -1.473 117.453 119.070 -0.240 0.000 2.981 331 H HA 0.480 5.036 4.556 0.000 0.000 0.327 331 H C -1.063 174.207 175.328 -0.095 0.000 1.342 331 H CA -1.064 54.861 56.048 -0.204 0.000 1.123 331 H CB 0.832 30.349 29.762 -0.409 0.000 1.851 331 H HN 0.034 nan 8.280 nan 0.000 0.531 332 E N 2.167 122.451 120.200 0.140 0.000 1.941 332 E HA 0.144 4.494 4.350 0.000 0.000 0.275 332 E C -0.327 176.353 176.600 0.134 0.000 1.113 332 E CA -0.174 56.284 56.400 0.097 0.000 0.878 332 E CB 0.411 30.160 29.700 0.081 0.000 1.070 332 E HN 0.259 nan 8.360 nan 0.000 0.399 333 I N 2.840 123.486 120.570 0.125 0.000 2.321 333 I HA 0.122 4.292 4.170 0.000 0.000 0.291 333 I C 1.093 177.287 176.117 0.129 0.000 0.998 333 I CA -0.327 61.063 61.300 0.150 0.000 1.227 333 I CB 1.016 39.109 38.000 0.156 0.000 1.368 333 I HN 0.293 nan 8.210 nan 0.000 0.466 334 D N 3.236 123.707 120.400 0.118 0.000 2.301 334 D HA 0.044 4.684 4.640 0.000 0.000 0.206 334 D C 0.056 176.455 176.300 0.164 0.000 0.979 334 D CA 0.867 54.940 54.000 0.121 0.000 0.874 334 D CB 0.892 41.731 40.800 0.065 0.000 0.968 334 D HN 0.394 nan 8.370 nan 0.000 0.510 335 S N 0.159 115.951 115.700 0.154 0.000 2.572 335 S HA 0.451 4.921 4.470 0.000 0.000 0.274 335 S C -0.175 174.527 174.600 0.169 0.000 1.150 335 S CA -0.793 57.511 58.200 0.173 0.000 0.944 335 S CB 2.126 65.443 63.200 0.196 0.000 1.071 335 S HN 0.145 nan 8.310 nan 0.000 0.479 336 I N 0.667 121.343 120.570 0.177 0.000 3.133 336 I HA 0.850 5.020 4.170 0.000 0.000 0.311 336 I C -0.445 175.786 176.117 0.190 0.000 1.072 336 I CA -0.697 60.712 61.300 0.182 0.000 1.015 336 I CB 2.020 40.124 38.000 0.173 0.000 1.233 336 I HN 0.540 nan 8.210 nan 0.000 0.473 337 N N 0.406 119.221 118.700 0.192 0.000 3.545 337 N HA 0.505 5.245 4.740 0.000 0.000 0.227 337 N C -1.668 173.945 175.510 0.173 0.000 1.380 337 N CA -0.255 52.913 53.050 0.197 0.000 0.892 337 N CB 2.151 40.776 38.487 0.230 0.000 1.441 337 N HN 0.838 nan 8.380 nan 0.000 0.497 338 V N -1.163 118.820 119.914 0.115 0.000 3.126 338 V HA 0.891 5.011 4.120 0.000 0.000 0.314 338 V C 0.155 176.355 176.094 0.177 0.000 1.138 338 V CA -0.641 61.660 62.300 0.001 0.000 1.034 338 V CB 1.267 32.957 31.823 -0.221 0.000 1.075 338 V HN 0.775 nan 8.190 nan 0.000 0.442 339 S N 1.144 116.914 115.700 0.117 0.000 2.632 339 S HA 0.457 4.927 4.470 0.000 0.000 0.271 339 S C 0.059 174.768 174.600 0.183 0.000 1.260 339 S CA -0.685 57.632 58.200 0.195 0.000 1.010 339 S CB 1.362 64.651 63.200 0.149 0.000 0.965 339 S HN 0.778 nan 8.310 nan 0.000 0.534 340 Q N 1.481 121.350 119.800 0.116 0.000 2.217 340 Q HA 0.189 4.529 4.340 0.000 0.000 0.226 340 Q C -0.383 175.654 176.000 0.061 0.000 0.875 340 Q CA -0.091 55.709 55.803 -0.006 0.000 0.974 340 Q CB -0.333 28.356 28.738 -0.081 0.000 1.079 340 Q HN 0.842 nan 8.270 nan 0.000 0.463 341 D N -1.425 119.080 120.400 0.175 0.000 2.487 341 D HA 0.108 4.748 4.640 0.000 0.000 0.262 341 D C 1.019 177.421 176.300 0.170 0.000 1.130 341 D CA -0.645 53.433 54.000 0.130 0.000 1.038 341 D CB 1.119 41.968 40.800 0.080 0.000 1.142 341 D HN -0.288 nan 8.370 nan 0.000 0.575 342 E N 0.255 120.514 120.200 0.098 0.000 2.110 342 E HA -0.240 4.110 4.350 0.000 0.000 0.225 342 E C 0.153 176.774 176.600 0.034 0.000 1.063 342 E CA 1.617 58.060 56.400 0.071 0.000 0.906 342 E CB -0.113 29.610 29.700 0.039 0.000 0.795 342 E HN 0.459 nan 8.360 nan 0.000 0.479 343 K N 1.470 121.873 120.400 0.005 0.000 2.432 343 K HA 0.235 4.555 4.320 0.000 0.000 0.226 343 K C -2.373 174.192 176.600 -0.058 0.000 1.057 343 K CA -1.538 54.726 56.287 -0.037 0.000 1.034 343 K CB 1.479 33.962 32.500 -0.027 0.000 1.561 343 K HN 0.115 nan 8.250 nan 0.000 0.492 344 P HA -0.114 nan 4.420 nan 0.000 0.267 344 P C -0.595 176.605 177.300 -0.167 0.000 1.195 344 P CA -0.284 62.749 63.100 -0.112 0.000 0.773 344 P CB 0.718 32.276 31.700 -0.236 0.000 0.837 345 L N 2.306 123.389 121.223 -0.232 0.000 2.322 345 L HA 0.392 4.732 4.340 0.000 0.000 0.279 345 L C 0.078 176.635 176.870 -0.522 0.000 1.036 345 L CA -0.590 54.018 54.840 -0.387 0.000 0.807 345 L CB 1.006 42.745 42.059 -0.533 0.000 1.226 345 L HN 0.329 nan 8.230 nan 0.000 0.433 346 L N 4.477 125.456 121.223 -0.407 0.000 2.262 346 L HA 0.399 4.739 4.340 0.000 0.000 0.288 346 L C -1.243 175.489 176.870 -0.231 0.000 1.035 346 L CA -0.595 54.062 54.840 -0.304 0.000 0.820 346 L CB 0.580 42.544 42.059 -0.160 0.000 1.204 346 L HN 0.497 nan 8.230 nan 0.000 0.424 347 Y N 3.425 123.747 120.300 0.036 0.000 2.313 347 Y HA 0.472 5.022 4.550 0.000 0.000 0.332 347 Y C 0.547 176.512 175.900 0.109 0.000 1.071 347 Y CA -0.615 57.534 58.100 0.080 0.000 1.169 347 Y CB 1.578 40.066 38.460 0.047 0.000 1.192 347 Y HN 0.590 nan 8.280 nan 0.000 0.487 348 A N 4.784 127.801 122.820 0.328 0.000 2.483 348 A HA 0.533 4.853 4.320 0.000 0.000 0.308 348 A C -1.514 176.230 177.584 0.265 0.000 1.291 348 A CA -0.623 51.583 52.037 0.281 0.000 0.774 348 A CB 0.174 19.351 19.000 0.295 0.000 1.134 348 A HN 0.669 nan 8.150 nan 0.000 0.471 349 L N 2.743 124.065 121.223 0.165 0.000 2.276 349 L HA 0.636 4.976 4.340 0.000 0.000 0.286 349 L C 0.333 177.247 176.870 0.074 0.000 1.061 349 L CA 0.336 55.212 54.840 0.061 0.000 0.807 349 L CB 1.568 43.642 42.059 0.025 0.000 1.177 349 L HN 0.467 nan 8.230 nan 0.000 0.429 350 S N 2.732 118.444 115.700 0.021 0.000 2.461 350 S HA 0.302 4.772 4.470 0.000 0.000 0.322 350 S C 1.015 175.596 174.600 -0.032 0.000 1.063 350 S CA -0.293 57.939 58.200 0.054 0.000 1.120 350 S CB 0.710 64.005 63.200 0.159 0.000 0.968 350 S HN 0.868 nan 8.310 nan 0.000 0.467 351 T N 4.529 119.063 114.554 -0.033 0.000 2.720 351 T HA -0.063 4.287 4.350 0.000 0.000 0.268 351 T C 2.020 176.700 174.700 -0.035 0.000 1.037 351 T CA 1.751 63.807 62.100 -0.074 0.000 1.144 351 T CB -0.708 68.106 68.868 -0.091 0.000 0.864 351 T HN 0.772 nan 8.240 nan 0.000 0.444 352 G N 1.679 110.482 108.800 0.004 0.000 2.418 352 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 352 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 352 G C 1.193 176.096 174.900 0.005 0.000 1.158 352 G CA 0.842 45.954 45.100 0.021 0.000 0.771 352 G HN 0.424 nan 8.290 nan 0.000 0.545 353 D N 0.526 120.922 120.400 -0.006 0.000 2.347 353 D HA 0.053 4.693 4.640 0.000 0.000 0.213 353 D C 0.752 176.985 176.300 -0.112 0.000 0.985 353 D CA 0.330 54.308 54.000 -0.035 0.000 0.879 353 D CB 0.061 40.857 40.800 -0.006 0.000 0.919 353 D HN 0.202 nan 8.370 nan 0.000 0.526 354 K N -0.234 120.085 120.400 -0.135 0.000 3.035 354 K HA -0.134 4.186 4.320 0.000 0.000 0.262 354 K C -0.550 175.875 176.600 -0.292 0.000 1.024 354 K CA 0.672 56.834 56.287 -0.208 0.000 0.748 354 K CB -2.134 30.252 32.500 -0.190 0.000 1.247 354 K HN 0.068 nan 8.250 nan 0.000 0.482 355 T N 0.158 114.511 114.554 -0.336 0.000 2.876 355 T HA 0.597 4.947 4.350 0.000 0.000 0.289 355 T C -1.092 173.230 174.700 -0.630 0.000 1.014 355 T CA -0.852 60.938 62.100 -0.516 0.000 0.986 355 T CB 1.703 70.174 68.868 -0.661 0.000 1.021 355 T HN 0.170 nan 8.240 nan 0.000 0.458 356 L N 3.608 124.489 121.223 -0.570 0.000 2.280 356 L HA 0.554 4.894 4.340 0.000 0.000 0.287 356 L C -1.591 175.028 176.870 -0.417 0.000 1.023 356 L CA -0.513 54.096 54.840 -0.384 0.000 0.819 356 L CB 0.210 42.142 42.059 -0.210 0.000 1.212 356 L HN 0.618 nan 8.230 nan 0.000 0.420 357 Y N 5.591 125.904 120.300 0.022 0.000 2.326 357 Y HA 0.516 5.067 4.550 0.000 0.000 0.337 357 Y C 0.076 176.044 175.900 0.113 0.000 1.023 357 Y CA -0.554 57.560 58.100 0.022 0.000 1.143 357 Y CB 1.149 39.671 38.460 0.104 0.000 1.183 357 Y HN 0.398 nan 8.280 nan 0.000 0.485 358 I N 4.759 125.398 120.570 0.115 0.000 2.328 358 I HA 0.258 4.428 4.170 0.000 0.000 0.287 358 I C -0.111 175.946 176.117 -0.100 0.000 1.012 358 I CA -0.391 60.949 61.300 0.067 0.000 1.195 358 I CB 0.429 38.464 38.000 0.060 0.000 1.350 358 I HN 0.654 nan 8.210 nan 0.000 0.464 359 H N 3.261 122.269 119.070 -0.102 0.000 2.615 359 H HA 0.245 4.801 4.556 0.000 0.000 0.346 359 H C -0.975 174.227 175.328 -0.211 0.000 1.200 359 H CA -0.764 55.194 56.048 -0.151 0.000 1.264 359 H CB 2.275 31.928 29.762 -0.181 0.000 1.699 359 H HN 0.447 nan 8.280 nan 0.000 0.567 360 D N 0.177 120.529 120.400 -0.081 0.000 2.380 360 D HA 0.212 4.852 4.640 0.000 0.000 0.230 360 D C 0.892 177.088 176.300 -0.174 0.000 1.154 360 D CA -0.269 53.655 54.000 -0.127 0.000 0.859 360 D CB 0.912 41.645 40.800 -0.112 0.000 1.045 360 D HN 0.589 nan 8.370 nan 0.000 0.495 361 A N 3.907 126.646 122.820 -0.134 0.000 1.997 361 A HA -0.251 4.070 4.320 0.000 0.000 0.221 361 A C 1.929 179.589 177.584 0.127 0.000 1.172 361 A CA 1.795 53.808 52.037 -0.039 0.000 0.645 361 A CB -0.447 18.489 19.000 -0.107 0.000 0.813 361 A HN 0.629 nan 8.150 nan 0.000 0.454 362 E N 0.187 120.414 120.200 0.045 0.000 2.033 362 E HA -0.102 4.248 4.350 0.000 0.000 0.189 362 E C 2.300 179.008 176.600 0.180 0.000 0.979 362 E CA 1.826 58.299 56.400 0.122 0.000 0.802 362 E CB -0.220 29.504 29.700 0.040 0.000 0.763 362 E HN 0.656 nan 8.360 nan 0.000 0.449 363 S N -1.925 113.771 115.700 -0.006 0.000 2.486 363 S HA 0.248 4.718 4.470 0.000 0.000 0.220 363 S C 1.737 176.118 174.600 -0.364 0.000 1.011 363 S CA 0.661 58.847 58.200 -0.023 0.000 0.921 363 S CB 0.473 63.650 63.200 -0.038 0.000 0.785 363 S HN 0.506 nan 8.310 nan 0.000 0.517 364 G N 1.216 109.447 108.800 -0.949 0.000 2.225 364 G HA2 -0.309 3.651 3.960 0.000 0.000 0.254 364 G HA3 -0.309 3.651 3.960 0.000 0.000 0.254 364 G C -0.106 174.519 174.900 -0.459 0.000 0.988 364 G CA 0.283 44.416 45.100 -1.611 0.000 0.625 364 G HN 0.722 nan 8.290 nan 0.000 0.527 365 E N 1.322 121.378 120.200 -0.241 0.000 2.452 365 E HA 0.196 4.546 4.350 0.000 0.000 0.261 365 E C 0.277 176.834 176.600 -0.073 0.000 0.987 365 E CA 0.011 56.355 56.400 -0.093 0.000 0.926 365 E CB 0.234 29.882 29.700 -0.086 0.000 0.934 365 E HN 0.487 nan 8.360 nan 0.000 0.452 366 E N 4.016 124.133 120.200 -0.140 0.000 2.257 366 E HA 0.004 4.354 4.350 0.000 0.000 0.278 366 E C 0.270 176.720 176.600 -0.251 0.000 1.049 366 E CA -0.467 55.647 56.400 -0.477 0.000 0.876 366 E CB 0.654 30.066 29.700 -0.481 0.000 1.035 366 E HN 0.466 nan 8.360 nan 0.000 0.419 367 L N 4.964 126.049 121.223 -0.230 0.000 2.221 367 L HA 0.157 4.497 4.340 0.000 0.000 0.202 367 L C 0.980 177.796 176.870 -0.090 0.000 1.074 367 L CA 1.140 55.906 54.840 -0.125 0.000 0.795 367 L CB -0.424 41.575 42.059 -0.100 0.000 0.960 367 L HN 0.627 nan 8.230 nan 0.000 0.458 368 R N -1.960 118.487 120.500 -0.088 0.000 2.756 368 R HA 0.665 5.005 4.340 0.000 0.000 0.273 368 R C -1.232 175.053 176.300 -0.023 0.000 1.030 368 R CA -0.357 55.716 56.100 -0.044 0.000 0.887 368 R CB 1.383 31.662 30.300 -0.035 0.000 1.274 368 R HN -0.069 nan 8.270 nan 0.000 0.461 369 S N -0.488 115.195 115.700 -0.028 0.000 2.596 369 S HA 0.712 5.182 4.470 0.000 0.000 0.270 369 S C -1.271 173.252 174.600 -0.130 0.000 1.155 369 S CA -0.750 57.400 58.200 -0.082 0.000 0.827 369 S CB 2.143 65.311 63.200 -0.053 0.000 1.130 369 S HN 0.445 nan 8.310 nan 0.000 0.467 370 V N 2.868 122.652 119.914 -0.216 0.000 2.623 370 V HA 0.580 4.700 4.120 0.000 0.000 0.304 370 V C -0.858 175.067 176.094 -0.281 0.000 1.054 370 V CA -0.710 61.470 62.300 -0.200 0.000 0.882 370 V CB 1.567 33.287 31.823 -0.171 0.000 1.002 370 V HN 1.085 nan 8.190 nan 0.000 0.424 371 N N 2.675 121.235 118.700 -0.233 0.000 2.671 371 N HA 0.406 5.146 4.740 0.000 0.000 0.303 371 N C -0.171 175.186 175.510 -0.255 0.000 1.277 371 N CA -0.925 51.975 53.050 -0.250 0.000 0.933 371 N CB 0.435 38.815 38.487 -0.179 0.000 1.190 371 N HN 0.612 nan 8.380 nan 0.000 0.600 372 Q N -1.615 118.042 119.800 -0.238 0.000 2.468 372 Q HA -0.138 4.202 4.340 0.000 0.000 0.289 372 Q C -0.879 174.879 176.000 -0.405 0.000 1.299 372 Q CA 0.172 55.836 55.803 -0.232 0.000 0.838 372 Q CB -1.543 27.114 28.738 -0.135 0.000 1.195 372 Q HN 0.349 nan 8.270 nan 0.000 0.456 373 L N 0.685 121.566 121.223 -0.570 0.000 2.648 373 L HA 0.389 4.729 4.340 0.000 0.000 0.238 373 L C 1.334 177.745 176.870 -0.765 0.000 1.316 373 L CA 1.858 56.056 54.840 -1.070 0.000 1.241 373 L CB -0.282 41.271 42.059 -0.843 0.000 1.499 373 L HN 0.532 nan 8.230 nan 0.000 0.411 374 G N 0.079 108.593 108.800 -0.477 0.000 2.568 374 G HA2 -0.271 3.689 3.960 0.000 0.000 0.222 374 G HA3 -0.271 3.689 3.960 0.000 0.000 0.222 374 G C 0.702 175.338 174.900 -0.440 0.000 1.321 374 G CA -0.055 44.860 45.100 -0.308 0.000 0.893 374 G HN 0.405 nan 8.290 nan 0.000 0.569 375 H N 0.612 119.650 119.070 -0.053 0.000 2.639 375 H HA 0.353 4.909 4.556 0.000 0.000 0.267 375 H C 1.790 177.031 175.328 -0.146 0.000 0.958 375 H CA 1.313 57.331 56.048 -0.049 0.000 1.221 375 H CB 1.029 30.799 29.762 0.013 0.000 1.446 375 H HN 1.296 nan 8.280 nan 0.000 0.512 376 G N 2.392 111.063 108.800 -0.215 0.000 4.775 376 G HA2 0.107 4.067 3.960 0.000 0.000 0.222 376 G HA3 0.107 4.067 3.960 0.000 0.000 0.222 376 G C -2.948 171.765 174.900 -0.311 0.000 0.974 376 G CA -0.732 44.131 45.100 -0.394 0.000 0.614 376 G HN -0.086 nan 8.290 nan 0.000 0.427 377 P HA -0.016 nan 4.420 nan 0.000 0.261 377 P C -0.116 177.074 177.300 -0.183 0.000 1.173 377 P CA 0.780 63.768 63.100 -0.187 0.000 0.760 377 P CB 1.698 33.264 31.700 -0.222 0.000 0.783 378 Q N 1.237 120.949 119.800 -0.148 0.000 2.279 378 Q HA 0.157 4.497 4.340 0.000 0.000 0.261 378 Q C -0.118 175.941 176.000 0.099 0.000 0.796 378 Q CA 0.179 55.886 55.803 -0.159 0.000 0.971 378 Q CB 0.991 29.439 28.738 -0.483 0.000 1.179 378 Q HN 0.281 nan 8.270 nan 0.000 0.505 379 V N 2.010 121.996 119.914 0.120 0.000 2.495 379 V HA 0.434 4.554 4.120 0.000 0.000 0.298 379 V C -0.475 175.677 176.094 0.098 0.000 1.031 379 V CA -0.543 61.866 62.300 0.181 0.000 0.871 379 V CB 1.807 33.751 31.823 0.201 0.000 0.988 379 V HN 0.148 nan 8.190 nan 0.000 0.432 380 I N 3.807 124.436 120.570 0.099 0.000 2.354 380 I HA 0.529 4.699 4.170 0.000 0.000 0.292 380 I C 0.061 176.208 176.117 0.050 0.000 0.989 380 I CA -0.003 61.322 61.300 0.043 0.000 1.188 380 I CB 1.888 39.915 38.000 0.045 0.000 1.342 380 I HN 0.560 nan 8.210 nan 0.000 0.457 381 T N 3.395 117.971 114.554 0.037 0.000 2.893 381 T HA 0.703 5.053 4.350 0.000 0.000 0.291 381 T C -0.292 174.456 174.700 0.080 0.000 1.028 381 T CA -0.682 61.434 62.100 0.027 0.000 0.995 381 T CB 2.034 70.867 68.868 -0.058 0.000 1.051 381 T HN 0.742 nan 8.240 nan 0.000 0.470 382 T N -1.188 113.407 114.554 0.068 0.000 2.923 382 T HA 0.783 5.133 4.350 0.000 0.000 0.311 382 T C -0.850 173.890 174.700 0.067 0.000 1.183 382 T CA -0.979 61.188 62.100 0.112 0.000 1.020 382 T CB 1.558 70.506 68.868 0.133 0.000 1.165 382 T HN 0.784 nan 8.240 nan 0.000 0.482 383 A N 1.358 124.224 122.820 0.077 0.000 2.310 383 A HA 0.618 4.938 4.320 0.000 0.000 0.299 383 A C 0.001 177.607 177.584 0.037 0.000 1.147 383 A CA -0.564 51.487 52.037 0.025 0.000 0.818 383 A CB 0.554 19.562 19.000 0.014 0.000 1.096 383 A HN 0.868 nan 8.150 nan 0.000 0.495 384 D N 3.350 123.760 120.400 0.017 0.000 2.557 384 D HA 0.330 4.970 4.640 0.000 0.000 0.236 384 D C 0.068 176.371 176.300 0.005 0.000 1.154 384 D CA 0.008 54.015 54.000 0.010 0.000 0.985 384 D CB -0.207 40.593 40.800 -0.000 0.000 1.010 384 D HN 0.483 nan 8.370 nan 0.000 0.516 385 M N 0.942 120.551 119.600 0.015 0.000 2.226 385 M HA 0.398 4.878 4.480 0.000 0.000 0.324 385 M C 1.176 177.483 176.300 0.013 0.000 1.112 385 M CA 0.226 55.535 55.300 0.015 0.000 1.176 385 M CB 0.910 33.524 32.600 0.024 0.000 1.430 385 M HN 0.431 nan 8.290 nan 0.000 0.462 386 G N 0.000 108.809 108.800 0.014 0.000 5.446 386 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 386 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 386 G CA 0.000 45.108 45.100 0.014 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925