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 2dxs_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCXXXXXX XXXXXXXXXX XXXXXXVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVXXX DATA SEQUENCE XXGRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.505 174.600 -0.159 0.000 1.055 1 S CA 0.000 58.133 58.200 -0.112 0.000 1.107 1 S CB 0.000 63.129 63.200 -0.118 0.000 0.593 2 M N 3.150 122.662 119.600 -0.146 0.000 2.238 2 M HA 0.239 4.908 4.480 0.315 0.000 0.350 2 M C 1.919 178.059 176.300 -0.266 0.000 1.321 2 M CA 0.077 55.274 55.300 -0.172 0.000 1.097 2 M CB 0.463 33.001 32.600 -0.104 0.000 1.713 2 M HN 1.063 nan 8.290 nan 0.000 0.455 3 S N 3.212 118.694 115.700 -0.364 0.000 2.383 3 S HA -0.101 4.557 4.470 0.315 0.000 0.229 3 S C 0.184 174.407 174.600 -0.629 0.000 1.030 3 S CA 0.964 58.880 58.200 -0.474 0.000 1.002 3 S CB -0.157 62.777 63.200 -0.443 0.000 0.829 3 S HN 0.639 nan 8.310 nan 0.000 0.467 4 Y N -0.067 120.062 120.300 -0.285 0.000 2.553 4 Y HA 0.576 5.315 4.550 0.315 0.000 0.347 4 Y C -0.194 175.367 175.900 -0.564 0.000 1.019 4 Y CA -0.983 56.802 58.100 -0.525 0.000 1.032 4 Y CB 2.185 40.159 38.460 -0.811 0.000 1.284 4 Y HN -0.134 nan 8.280 nan 0.000 0.466 5 T N 1.658 115.940 114.554 -0.454 0.000 2.841 5 T HA 0.399 4.938 4.350 0.315 0.000 0.283 5 T C -1.299 173.166 174.700 -0.392 0.000 1.000 5 T CA -0.785 61.127 62.100 -0.314 0.000 0.977 5 T CB 0.565 69.377 68.868 -0.093 0.000 0.979 5 T HN 0.447 nan 8.240 nan 0.000 0.446 6 W N 1.147 122.527 121.300 0.133 0.000 2.627 6 W HA 0.445 5.294 4.660 0.315 0.000 0.339 6 W C 1.202 177.772 176.519 0.084 0.000 1.058 6 W CA -0.971 56.432 57.345 0.097 0.000 1.223 6 W CB 1.149 30.645 29.460 0.060 0.000 1.389 6 W HN 0.710 nan 8.180 nan 0.000 0.541 7 T N -2.114 112.634 114.554 0.323 0.000 3.054 7 T HA 0.363 4.902 4.350 0.315 0.000 0.255 7 T C 1.323 176.114 174.700 0.151 0.000 1.035 7 T CA 0.346 62.564 62.100 0.196 0.000 0.941 7 T CB 0.158 69.117 68.868 0.151 0.000 1.026 7 T HN 1.104 nan 8.240 nan 0.000 0.533 8 G N 1.647 110.545 108.800 0.164 0.000 2.268 8 G HA2 -0.131 4.018 3.960 0.315 0.000 0.240 8 G HA3 -0.131 4.018 3.960 0.315 0.000 0.240 8 G C 0.498 175.426 174.900 0.047 0.000 1.010 8 G CA -0.193 44.956 45.100 0.082 0.000 0.618 8 G HN 1.293 nan 8.290 nan 0.000 0.516 9 A N 2.180 125.039 122.820 0.065 0.000 2.546 9 A HA 0.502 5.011 4.320 0.315 0.000 0.243 9 A C 0.957 178.549 177.584 0.015 0.000 1.063 9 A CA 0.239 52.299 52.037 0.038 0.000 0.757 9 A CB 0.125 19.152 19.000 0.045 0.000 0.991 9 A HN 0.772 nan 8.150 nan 0.000 0.503 10 L N 2.730 123.948 121.223 -0.008 0.000 2.461 10 L HA 0.139 4.668 4.340 0.315 0.000 0.272 10 L C 0.606 177.456 176.870 -0.033 0.000 1.197 10 L CA 0.349 55.167 54.840 -0.036 0.000 0.836 10 L CB 0.464 42.504 42.059 -0.030 0.000 1.105 10 L HN 0.589 nan 8.230 nan 0.000 0.477 11 I N 2.287 122.818 120.570 -0.064 0.000 2.347 11 I HA 0.019 4.378 4.170 0.315 0.000 0.294 11 I C 0.723 176.825 176.117 -0.025 0.000 1.090 11 I CA -0.150 61.123 61.300 -0.044 0.000 1.314 11 I CB 0.622 38.575 38.000 -0.080 0.000 1.423 11 I HN 0.642 nan 8.210 nan 0.000 0.503 12 T N 4.277 118.826 114.554 -0.008 0.000 2.913 12 T HA 0.442 4.981 4.350 0.315 0.000 0.287 12 T C -2.396 172.312 174.700 0.013 0.000 1.008 12 T CA -1.980 60.120 62.100 -0.000 0.000 1.067 12 T CB 1.129 69.997 68.868 0.001 0.000 0.996 12 T HN 0.171 nan 8.240 nan 0.000 0.513 13 P HA 0.220 nan 4.420 nan 0.000 0.269 13 P C 0.393 177.713 177.300 0.034 0.000 1.209 13 P CA -0.712 62.405 63.100 0.027 0.000 0.776 13 P CB 0.084 31.799 31.700 0.026 0.000 0.876 38 Y N 2.263 122.679 120.300 0.193 0.000 2.655 38 Y HA 0.999 5.738 4.550 0.315 0.000 0.336 38 Y C -0.347 175.518 175.900 -0.057 0.000 1.154 38 Y CA -1.009 57.200 58.100 0.181 0.000 1.055 38 Y CB 1.542 40.084 38.460 0.136 0.000 1.295 38 Y HN 0.901 nan 8.280 nan 0.000 0.465 39 A N 0.863 123.687 122.820 0.007 0.000 2.356 39 A HA 0.736 5.245 4.320 0.315 0.000 0.323 39 A C -0.251 177.401 177.584 0.113 0.000 1.119 39 A CA -0.400 51.500 52.037 -0.228 0.000 0.790 39 A CB 0.637 19.448 19.000 -0.315 0.000 1.273 39 A HN 1.077 nan 8.150 nan 0.000 0.452 40 T N -0.256 114.338 114.554 0.067 0.000 2.910 40 T HA 0.604 5.142 4.350 0.315 0.000 0.293 40 T C 0.332 175.087 174.700 0.092 0.000 1.015 40 T CA 0.330 62.529 62.100 0.165 0.000 1.094 40 T CB 0.908 69.888 68.868 0.186 0.000 0.968 40 T HN 1.478 nan 8.240 nan 0.000 0.521 41 T N -2.074 112.537 114.554 0.094 0.000 2.778 41 T HA 0.461 5.000 4.350 0.315 0.000 0.293 41 T C 1.342 176.070 174.700 0.046 0.000 1.144 41 T CA -0.226 61.913 62.100 0.065 0.000 1.010 41 T CB 1.052 69.961 68.868 0.069 0.000 1.325 41 T HN 0.647 nan 8.240 nan 0.000 0.515 42 S N -0.062 115.658 115.700 0.033 0.000 2.469 42 S HA -0.106 4.553 4.470 0.315 0.000 0.238 42 S C 1.744 176.342 174.600 -0.002 0.000 0.998 42 S CA 0.454 58.662 58.200 0.013 0.000 0.957 42 S CB -0.675 62.531 63.200 0.011 0.000 0.764 42 S HN 0.716 nan 8.310 nan 0.000 0.514 43 R N 1.646 122.152 120.500 0.010 0.000 2.189 43 R HA 0.003 4.532 4.340 0.315 0.000 0.223 43 R C 2.031 178.323 176.300 -0.013 0.000 1.092 43 R CA 1.357 57.457 56.100 -0.001 0.000 0.989 43 R CB -0.386 29.921 30.300 0.012 0.000 0.876 43 R HN 0.694 nan 8.270 nan 0.000 0.457 44 S N -0.755 114.942 115.700 -0.006 0.000 2.557 44 S HA 0.247 4.906 4.470 0.315 0.000 0.223 44 S C 1.771 176.346 174.600 -0.042 0.000 0.969 44 S CA 0.116 58.306 58.200 -0.017 0.000 0.927 44 S CB 0.892 64.097 63.200 0.008 0.000 0.806 44 S HN 0.252 nan 8.310 nan 0.000 0.489 45 A N 2.067 124.853 122.820 -0.057 0.000 1.978 45 A HA 0.128 4.637 4.320 0.315 0.000 0.220 45 A C 2.240 179.722 177.584 -0.170 0.000 1.170 45 A CA 1.636 53.612 52.037 -0.102 0.000 0.636 45 A CB -1.636 17.298 19.000 -0.111 0.000 0.810 45 A HN 0.656 nan 8.150 nan 0.000 0.448 46 G N -0.316 108.388 108.800 -0.160 0.000 2.418 46 G HA2 -0.112 4.037 3.960 0.315 0.000 0.217 46 G HA3 -0.112 4.037 3.960 0.315 0.000 0.217 46 G C 1.349 176.161 174.900 -0.147 0.000 1.158 46 G CA 1.171 46.157 45.100 -0.191 0.000 0.771 46 G HN 0.373 nan 8.290 nan 0.000 0.545 47 L N 0.346 121.514 121.223 -0.092 0.000 2.079 47 L HA 0.027 4.556 4.340 0.315 0.000 0.210 47 L C 2.742 179.582 176.870 -0.051 0.000 1.081 47 L CA 1.523 56.327 54.840 -0.060 0.000 0.752 47 L CB -0.632 41.402 42.059 -0.042 0.000 0.896 47 L HN 0.162 nan 8.230 nan 0.000 0.433 48 R N -0.288 120.176 120.500 -0.061 0.000 2.073 48 R HA -0.105 4.424 4.340 0.315 0.000 0.229 48 R C 2.204 178.476 176.300 -0.046 0.000 1.120 48 R CA 1.370 57.449 56.100 -0.035 0.000 0.967 48 R CB -0.359 29.925 30.300 -0.027 0.000 0.862 48 R HN 0.459 nan 8.270 nan 0.000 0.436 49 Q N 0.112 119.818 119.800 -0.156 0.000 2.096 49 Q HA -0.165 4.363 4.340 0.315 0.000 0.204 49 Q C 2.010 178.019 176.000 0.015 0.000 0.982 49 Q CA 1.783 57.461 55.803 -0.209 0.000 0.850 49 Q CB -0.151 28.151 28.738 -0.728 0.000 0.901 49 Q HN 0.287 nan 8.270 nan 0.000 0.422 50 K N 0.699 121.087 120.400 -0.020 0.000 2.057 50 K HA -0.190 4.319 4.320 0.315 0.000 0.207 50 K C 2.092 178.759 176.600 0.112 0.000 1.049 50 K CA 1.178 57.502 56.287 0.062 0.000 0.931 50 K CB -0.059 32.450 32.500 0.014 0.000 0.714 50 K HN -0.074 nan 8.250 nan 0.000 0.440 51 K N 1.098 121.544 120.400 0.077 0.000 2.032 51 K HA -0.137 4.372 4.320 0.315 0.000 0.209 51 K C 1.752 178.464 176.600 0.188 0.000 1.048 51 K CA 1.683 58.024 56.287 0.090 0.000 0.927 51 K CB -0.192 32.341 32.500 0.056 0.000 0.712 51 K HN 0.123 nan 8.250 nan 0.000 0.441 52 V N -2.264 117.793 119.914 0.239 0.000 3.623 52 V HA 0.192 4.500 4.120 0.315 0.000 0.271 52 V C 0.137 176.572 176.094 0.569 0.000 1.248 52 V CA 0.331 62.862 62.300 0.386 0.000 1.156 52 V CB -0.182 31.815 31.823 0.291 0.000 0.870 52 V HN 0.072 nan 8.190 nan 0.000 0.453 53 T N 4.440 119.300 114.554 0.511 0.000 2.753 53 T HA 0.710 5.249 4.350 0.315 0.000 0.297 53 T C -0.785 174.205 174.700 0.484 0.000 0.981 53 T CA -0.027 62.372 62.100 0.499 0.000 0.956 53 T CB 0.359 69.551 68.868 0.540 0.000 0.936 53 T HN 0.650 nan 8.240 nan 0.000 0.463 54 F N 0.069 120.115 119.950 0.160 0.000 2.744 54 F HA 0.580 5.296 4.527 0.314 0.000 0.311 54 F C -1.302 174.531 175.800 0.054 0.000 1.144 54 F CA -1.622 56.435 58.000 0.095 0.000 0.938 54 F CB 0.698 39.746 39.000 0.081 0.000 1.292 54 F HN 0.215 nan 8.300 nan 0.000 0.444 55 D N 1.672 122.129 120.400 0.095 0.000 2.351 55 D HA 0.320 5.149 4.640 0.315 0.000 0.251 55 D C -0.560 175.757 176.300 0.029 0.000 1.137 55 D CA 0.094 54.082 54.000 -0.019 0.000 0.879 55 D CB 0.810 41.636 40.800 0.043 0.000 1.181 55 D HN 0.558 nan 8.370 nan 0.000 0.448 56 R N 2.563 122.987 120.500 -0.127 0.000 2.349 56 R HA 0.575 5.104 4.340 0.315 0.000 0.299 56 R C -0.622 175.686 176.300 0.013 0.000 1.027 56 R CA -0.419 55.673 56.100 -0.012 0.000 0.958 56 R CB 0.912 31.142 30.300 -0.116 0.000 1.047 56 R HN 0.398 nan 8.270 nan 0.000 0.468 57 L N 2.209 123.465 121.223 0.055 0.000 2.362 57 L HA 0.496 5.025 4.340 0.315 0.000 0.275 57 L C -0.536 176.342 176.870 0.014 0.000 0.998 57 L CA -0.615 54.238 54.840 0.021 0.000 0.820 57 L CB 2.028 44.103 42.059 0.027 0.000 1.270 57 L HN 0.488 nan 8.230 nan 0.000 0.415 58 Q N 2.798 122.591 119.800 -0.011 0.000 2.292 58 Q HA 0.632 5.161 4.340 0.315 0.000 0.270 58 Q C -1.928 174.050 176.000 -0.037 0.000 1.024 58 Q CA -0.545 55.246 55.803 -0.020 0.000 0.768 58 Q CB 2.712 31.423 28.738 -0.045 0.000 1.250 58 Q HN 0.456 nan 8.270 nan 0.000 0.447 59 V N 5.214 125.116 119.914 -0.021 0.000 2.588 59 V HA 0.526 4.835 4.120 0.315 0.000 0.304 59 V C -0.545 175.549 176.094 0.001 0.000 1.042 59 V CA -0.687 61.598 62.300 -0.025 0.000 0.877 59 V CB 1.669 33.482 31.823 -0.018 0.000 0.996 59 V HN 0.735 nan 8.190 nan 0.000 0.425 60 L N 4.646 125.830 121.223 -0.066 0.000 2.346 60 L HA 0.745 5.274 4.340 0.315 0.000 0.274 60 L C -0.604 176.269 176.870 0.006 0.000 1.007 60 L CA -0.591 54.173 54.840 -0.126 0.000 0.818 60 L CB 2.063 43.871 42.059 -0.417 0.000 1.284 60 L HN 0.786 nan 8.230 nan 0.000 0.424 61 D N -0.913 119.555 120.400 0.114 0.000 2.654 61 D HA 0.211 5.040 4.640 0.315 0.000 0.255 61 D C 0.074 176.421 176.300 0.078 0.000 1.101 61 D CA -0.639 53.414 54.000 0.089 0.000 1.116 61 D CB 0.654 41.518 40.800 0.108 0.000 1.348 61 D HN 0.267 nan 8.370 nan 0.000 0.609 62 D N -1.330 119.058 120.400 -0.021 0.000 2.263 62 D HA -0.125 4.704 4.640 0.315 0.000 0.208 62 D C 1.587 177.886 176.300 -0.002 0.000 0.971 62 D CA 1.015 54.989 54.000 -0.043 0.000 0.867 62 D CB -0.118 40.611 40.800 -0.118 0.000 0.929 62 D HN 0.383 nan 8.370 nan 0.000 0.492 63 H N -0.770 118.359 119.070 0.099 0.000 2.357 63 H HA -0.126 4.619 4.556 0.315 0.000 0.301 63 H C 1.913 177.265 175.328 0.039 0.000 1.082 63 H CA 0.882 56.979 56.048 0.081 0.000 1.342 63 H CB -0.596 29.247 29.762 0.136 0.000 1.389 63 H HN 0.298 nan 8.280 nan 0.000 0.511 64 Y N 1.938 122.241 120.300 0.005 0.000 2.163 64 Y HA -0.177 4.561 4.550 0.315 0.000 0.288 64 Y C 2.607 178.443 175.900 -0.106 0.000 1.136 64 Y CA 1.456 59.434 58.100 -0.203 0.000 1.147 64 Y CB -0.011 38.199 38.460 -0.416 0.000 0.987 64 Y HN -0.051 nan 8.280 nan 0.000 0.509 65 R N 0.007 120.592 120.500 0.141 0.000 2.092 65 R HA -0.139 4.390 4.340 0.315 0.000 0.231 65 R C 1.742 178.033 176.300 -0.015 0.000 1.119 65 R CA 1.434 57.571 56.100 0.062 0.000 0.970 65 R CB -0.315 30.033 30.300 0.080 0.000 0.864 65 R HN 0.381 nan 8.270 nan 0.000 0.440 66 D N 0.176 120.580 120.400 0.006 0.000 2.117 66 D HA -0.116 4.713 4.640 0.315 0.000 0.197 66 D C 1.978 178.262 176.300 -0.027 0.000 0.987 66 D CA 1.064 55.067 54.000 0.005 0.000 0.829 66 D CB -0.169 40.659 40.800 0.046 0.000 0.961 66 D HN -0.004 nan 8.370 nan 0.000 0.460 67 V N 1.110 120.985 119.914 -0.065 0.000 2.358 67 V HA -0.193 4.116 4.120 0.315 0.000 0.246 67 V C 2.472 178.490 176.094 -0.127 0.000 1.047 67 V CA 0.974 63.214 62.300 -0.099 0.000 1.035 67 V CB -0.464 31.259 31.823 -0.166 0.000 0.658 67 V HN 0.131 nan 8.190 nan 0.000 0.452 68 L N 0.790 121.874 121.223 -0.233 0.000 2.042 68 L HA -0.209 4.320 4.340 0.315 0.000 0.210 68 L C 2.431 179.238 176.870 -0.105 0.000 1.076 68 L CA 2.414 57.121 54.840 -0.222 0.000 0.749 68 L CB -0.796 41.080 42.059 -0.305 0.000 0.893 68 L HN 0.351 nan 8.230 nan 0.000 0.432 69 K N -0.499 119.858 120.400 -0.072 0.000 2.057 69 K HA -0.198 4.311 4.320 0.315 0.000 0.206 69 K C 1.910 178.495 176.600 -0.026 0.000 1.050 69 K CA 1.756 58.020 56.287 -0.038 0.000 0.935 69 K CB -0.180 32.306 32.500 -0.022 0.000 0.715 69 K HN 0.503 nan 8.250 nan 0.000 0.439 70 E N 0.269 120.458 120.200 -0.019 0.000 2.110 70 E HA -0.190 4.349 4.350 0.315 0.000 0.193 70 E C 2.080 178.680 176.600 0.000 0.000 0.988 70 E CA 1.653 58.053 56.400 -0.000 0.000 0.804 70 E CB -0.076 29.634 29.700 0.017 0.000 0.745 70 E HN 0.379 nan 8.360 nan 0.000 0.458 71 M N 0.474 120.071 119.600 -0.004 0.000 2.132 71 M HA -0.140 4.529 4.480 0.315 0.000 0.263 71 M C 2.116 178.396 176.300 -0.034 0.000 1.065 71 M CA 1.361 56.656 55.300 -0.010 0.000 1.122 71 M CB -0.061 32.536 32.600 -0.005 0.000 1.365 71 M HN -0.072 nan 8.290 nan 0.000 0.411 72 K N 0.318 120.694 120.400 -0.040 0.000 2.097 72 K HA -0.105 4.404 4.320 0.315 0.000 0.206 72 K C 2.044 178.629 176.600 -0.026 0.000 1.049 72 K CA 1.422 57.686 56.287 -0.038 0.000 0.933 72 K CB -0.277 32.201 32.500 -0.037 0.000 0.717 72 K HN 0.305 nan 8.250 nan 0.000 0.442 73 A N 1.858 124.665 122.820 -0.021 0.000 1.972 73 A HA -0.166 4.343 4.320 0.315 0.000 0.219 73 A C 1.875 179.447 177.584 -0.019 0.000 1.169 73 A CA 1.343 53.370 52.037 -0.016 0.000 0.635 73 A CB -0.150 18.844 19.000 -0.010 0.000 0.810 73 A HN 0.147 nan 8.150 nan 0.000 0.446 74 K N -0.434 119.951 120.400 -0.025 0.000 2.076 74 K HA 0.045 4.553 4.320 0.315 0.000 0.204 74 K C 2.321 178.896 176.600 -0.041 0.000 1.051 74 K CA 0.983 57.250 56.287 -0.035 0.000 0.949 74 K CB -0.359 32.113 32.500 -0.047 0.000 0.726 74 K HN 0.414 nan 8.250 nan 0.000 0.443 75 A N 1.494 124.289 122.820 -0.041 0.000 1.940 75 A HA -0.139 4.370 4.320 0.315 0.000 0.219 75 A C 2.170 179.742 177.584 -0.019 0.000 1.176 75 A CA 1.756 53.773 52.037 -0.033 0.000 0.631 75 A CB -0.498 18.484 19.000 -0.030 0.000 0.814 75 A HN 0.182 nan 8.150 nan 0.000 0.446 76 S N -0.405 115.285 115.700 -0.017 0.000 2.500 76 S HA -0.091 4.568 4.470 0.315 0.000 0.239 76 S C 1.824 176.417 174.600 -0.011 0.000 0.989 76 S CA 1.542 59.736 58.200 -0.010 0.000 0.951 76 S CB -0.460 62.734 63.200 -0.009 0.000 0.759 76 S HN 0.910 nan 8.310 nan 0.000 0.523 77 T N -1.327 113.216 114.554 -0.018 0.000 3.060 77 T HA 0.242 4.781 4.350 0.315 0.000 0.249 77 T C 0.431 175.118 174.700 -0.022 0.000 1.079 77 T CA -0.175 61.914 62.100 -0.019 0.000 1.013 77 T CB -0.154 68.700 68.868 -0.023 0.000 0.975 77 T HN 0.015 nan 8.240 nan 0.000 0.518 78 V N 2.009 121.909 119.914 -0.024 0.000 2.498 78 V HA 0.421 4.730 4.120 0.315 0.000 0.279 78 V C 0.118 176.203 176.094 -0.015 0.000 1.048 78 V CA -0.842 61.442 62.300 -0.026 0.000 0.967 78 V CB 1.306 33.108 31.823 -0.035 0.000 0.988 78 V HN 0.375 nan 8.190 nan 0.000 0.473 79 K N 3.143 123.533 120.400 -0.016 0.000 2.207 79 K HA 0.833 5.342 4.320 0.315 0.000 0.255 79 K C -0.738 175.855 176.600 -0.011 0.000 0.941 79 K CA -0.433 55.848 56.287 -0.009 0.000 0.825 79 K CB 1.805 34.300 32.500 -0.008 0.000 1.119 79 K HN 0.858 nan 8.250 nan 0.000 0.430 80 A N 2.928 125.746 122.820 -0.003 0.000 2.572 80 A HA 0.548 5.057 4.320 0.315 0.000 0.295 80 A C -1.763 175.825 177.584 0.006 0.000 1.072 80 A CA -0.972 51.062 52.037 -0.005 0.000 0.691 80 A CB 1.359 20.351 19.000 -0.012 0.000 1.291 80 A HN 0.803 nan 8.150 nan 0.000 0.404 81 K N 1.051 121.455 120.400 0.008 0.000 2.340 81 K HA 0.809 5.318 4.320 0.315 0.000 0.244 81 K C -1.236 175.372 176.600 0.013 0.000 0.973 81 K CA -0.731 55.562 56.287 0.011 0.000 0.828 81 K CB 1.541 34.042 32.500 0.002 0.000 1.226 81 K HN 0.499 nan 8.250 nan 0.000 0.437 82 L N 2.411 123.640 121.223 0.008 0.000 2.455 82 L HA 0.113 4.642 4.340 0.315 0.000 0.272 82 L C -0.428 176.400 176.870 -0.069 0.000 1.174 82 L CA -0.704 54.124 54.840 -0.021 0.000 0.869 82 L CB 0.297 42.344 42.059 -0.021 0.000 1.130 82 L HN 0.505 nan 8.230 nan 0.000 0.474 83 L N 3.117 124.275 121.223 -0.108 0.000 2.326 83 L HA 0.207 4.735 4.340 0.315 0.000 0.278 83 L C 0.617 177.337 176.870 -0.250 0.000 1.092 83 L CA 0.402 55.151 54.840 -0.151 0.000 0.810 83 L CB 1.503 43.472 42.059 -0.150 0.000 1.153 83 L HN 0.716 nan 8.230 nan 0.000 0.439 84 S N 2.004 117.574 115.700 -0.216 0.000 2.580 84 S HA 0.106 4.765 4.470 0.315 0.000 0.266 84 S C 1.407 175.817 174.600 -0.317 0.000 1.354 84 S CA -0.605 57.443 58.200 -0.254 0.000 1.008 84 S CB 0.617 63.718 63.200 -0.164 0.000 0.898 84 S HN 0.350 nan 8.310 nan 0.000 0.555 85 V N 1.816 121.502 119.914 -0.380 0.000 2.324 85 V HA -0.201 4.107 4.120 0.315 0.000 0.250 85 V C 2.629 178.566 176.094 -0.263 0.000 1.060 85 V CA 2.532 64.588 62.300 -0.406 0.000 1.042 85 V CB -1.334 30.142 31.823 -0.579 0.000 0.650 85 V HN 0.881 nan 8.190 nan 0.000 0.450 86 E N -0.104 119.980 120.200 -0.194 0.000 2.072 86 E HA -0.178 4.361 4.350 0.315 0.000 0.191 86 E C 2.203 178.711 176.600 -0.153 0.000 0.985 86 E CA 1.202 57.515 56.400 -0.145 0.000 0.801 86 E CB -0.255 29.383 29.700 -0.102 0.000 0.750 86 E HN 0.662 nan 8.360 nan 0.000 0.452 87 E N 0.281 120.381 120.200 -0.167 0.000 2.085 87 E HA -0.199 4.340 4.350 0.315 0.000 0.194 87 E C 1.987 178.451 176.600 -0.227 0.000 0.994 87 E CA 1.120 57.411 56.400 -0.182 0.000 0.801 87 E CB -0.160 29.434 29.700 -0.177 0.000 0.743 87 E HN 0.287 nan 8.360 nan 0.000 0.453 88 A N 0.362 123.042 122.820 -0.234 0.000 1.969 88 A HA -0.156 4.353 4.320 0.315 0.000 0.218 88 A C 2.343 179.814 177.584 -0.187 0.000 1.169 88 A CA 0.954 52.849 52.037 -0.236 0.000 0.635 88 A CB -0.637 18.233 19.000 -0.217 0.000 0.810 88 A HN 0.355 nan 8.150 nan 0.000 0.445 89 C N -0.551 118.651 119.300 -0.163 0.000 2.453 89 C HA -0.050 4.598 4.460 0.315 0.000 0.277 89 C C 2.601 177.518 174.990 -0.122 0.000 1.262 89 C CA 1.274 60.218 59.018 -0.123 0.000 1.718 89 C CB -1.022 26.648 27.740 -0.117 0.000 2.031 89 C HN 0.605 nan 8.230 nan 0.000 0.480 90 K N 0.417 120.735 120.400 -0.137 0.000 2.280 90 K HA -0.006 4.503 4.320 0.315 0.000 0.202 90 K C 1.326 177.833 176.600 -0.155 0.000 1.047 90 K CA 0.903 57.111 56.287 -0.131 0.000 0.942 90 K CB -0.109 32.315 32.500 -0.126 0.000 0.739 90 K HN 0.522 nan 8.250 nan 0.000 0.457 91 L N 0.551 121.652 121.223 -0.203 0.000 2.607 91 L HA 0.062 4.591 4.340 0.315 0.000 0.228 91 L C 0.120 176.885 176.870 -0.175 0.000 1.123 91 L CA -0.088 54.606 54.840 -0.244 0.000 0.890 91 L CB 0.411 42.192 42.059 -0.464 0.000 1.103 91 L HN -0.050 nan 8.230 nan 0.000 0.468 92 T N 2.145 116.621 114.554 -0.131 0.000 2.814 92 T HA 0.201 4.740 4.350 0.315 0.000 0.297 92 T C -2.228 172.418 174.700 -0.092 0.000 0.956 92 T CA -0.961 61.088 62.100 -0.085 0.000 1.123 92 T CB 0.922 69.759 68.868 -0.051 0.000 0.902 92 T HN -0.088 nan 8.240 nan 0.000 0.528 93 P HA 0.109 nan 4.420 nan 0.000 0.269 93 P C -1.614 175.597 177.300 -0.149 0.000 1.209 93 P CA -1.375 61.654 63.100 -0.118 0.000 0.776 93 P CB 0.214 31.861 31.700 -0.088 0.000 0.876 94 P HA -0.158 nan 4.420 nan 0.000 0.218 94 P C 0.321 177.402 177.300 -0.365 0.000 1.149 94 P CA 1.822 64.693 63.100 -0.381 0.000 0.817 94 P CB 0.026 31.363 31.700 -0.605 0.000 0.785 95 H N -1.083 117.966 119.070 -0.035 0.000 2.507 95 H HA 0.376 5.124 4.556 0.321 0.000 0.281 95 H C 0.191 175.491 175.328 -0.047 0.000 1.160 95 H CA -0.517 55.510 56.048 -0.035 0.000 0.981 95 H CB -0.089 29.650 29.762 -0.038 0.000 1.665 95 H HN 0.025 nan 8.280 nan 0.000 0.554 96 S N 0.977 116.692 115.700 0.025 0.000 2.580 96 S HA 0.430 5.089 4.470 0.315 0.000 0.274 96 S C 0.626 175.219 174.600 -0.012 0.000 1.329 96 S CA -0.629 57.563 58.200 -0.014 0.000 1.036 96 S CB 0.807 64.002 63.200 -0.010 0.000 0.919 96 S HN 0.614 nan 8.310 nan 0.000 0.515 97 A N 3.800 126.578 122.820 -0.070 0.000 2.567 97 A HA 0.174 4.683 4.320 0.315 0.000 0.240 97 A C 0.576 178.169 177.584 0.015 0.000 1.053 97 A CA -0.063 51.953 52.037 -0.036 0.000 0.755 97 A CB -0.229 18.720 19.000 -0.085 0.000 0.978 97 A HN 0.804 nan 8.150 nan 0.000 0.507 98 K N 2.240 122.648 120.400 0.013 0.000 2.336 98 K HA 0.308 4.817 4.320 0.315 0.000 0.262 98 K C 0.390 176.953 176.600 -0.063 0.000 0.992 98 K CA 0.050 56.325 56.287 -0.021 0.000 0.927 98 K CB 0.344 32.828 32.500 -0.026 0.000 0.956 98 K HN 0.441 nan 8.250 nan 0.000 0.495 99 S N -0.101 115.466 115.700 -0.221 0.000 2.585 99 S HA 0.033 4.692 4.470 0.315 0.000 0.273 99 S C 0.594 175.041 174.600 -0.255 0.000 1.339 99 S CA -0.646 57.381 58.200 -0.288 0.000 1.028 99 S CB 0.484 63.190 63.200 -0.824 0.000 0.906 99 S HN 0.737 nan 8.310 nan 0.000 0.528 100 K N 1.990 122.244 120.400 -0.244 0.000 2.476 100 K HA 0.162 4.671 4.320 0.315 0.000 0.196 100 K C -0.202 176.009 176.600 -0.649 0.000 1.025 100 K CA 0.615 56.665 56.287 -0.396 0.000 1.138 100 K CB -0.169 32.076 32.500 -0.425 0.000 0.860 100 K HN 0.508 nan 8.250 nan 0.000 0.515 101 F N 0.817 120.576 119.950 -0.318 0.000 2.708 101 F HA 0.351 5.067 4.527 0.315 0.000 0.300 101 F C 1.053 176.729 175.800 -0.205 0.000 1.118 101 F CA -0.277 57.535 58.000 -0.314 0.000 1.307 101 F CB 1.372 40.010 39.000 -0.603 0.000 0.986 101 F HN 0.295 nan 8.300 nan 0.000 0.522 102 G N 0.307 109.042 108.800 -0.110 0.000 2.134 102 G HA2 -0.252 3.897 3.960 0.315 0.000 0.209 102 G HA3 -0.252 3.897 3.960 0.315 0.000 0.209 102 G C -0.374 174.599 174.900 0.122 0.000 0.993 102 G CA 0.006 45.115 45.100 0.015 0.000 0.669 102 G HN 0.479 nan 8.290 nan 0.000 0.519 103 Y N -2.108 118.215 120.300 0.039 0.000 2.597 103 Y HA 0.805 5.544 4.550 0.315 0.000 0.340 103 Y C 0.370 176.300 175.900 0.050 0.000 1.097 103 Y CA -1.149 56.977 58.100 0.043 0.000 1.037 103 Y CB 0.708 39.199 38.460 0.052 0.000 1.305 103 Y HN 0.655 nan 8.280 nan 0.000 0.463 104 G N -0.153 108.776 108.800 0.215 0.000 3.108 104 G HA2 0.538 4.687 3.960 0.315 0.000 0.268 104 G HA3 0.538 4.687 3.960 0.315 0.000 0.268 104 G C 0.240 175.248 174.900 0.181 0.000 1.361 104 G CA -0.774 44.400 45.100 0.124 0.000 1.047 104 G HN 1.168 nan 8.290 nan 0.000 0.540 105 A N -0.352 122.530 122.820 0.103 0.000 1.940 105 A HA -0.074 4.435 4.320 0.315 0.000 0.219 105 A C 2.121 179.730 177.584 0.042 0.000 1.176 105 A CA 2.385 54.465 52.037 0.070 0.000 0.631 105 A CB -0.499 18.515 19.000 0.022 0.000 0.814 105 A HN 0.645 nan 8.150 nan 0.000 0.446 106 K N -0.400 120.023 120.400 0.038 0.000 2.097 106 K HA -0.179 4.330 4.320 0.315 0.000 0.205 106 K C 1.167 177.782 176.600 0.026 0.000 1.050 106 K CA 1.678 57.975 56.287 0.015 0.000 0.938 106 K CB -0.176 32.337 32.500 0.023 0.000 0.718 106 K HN 0.371 nan 8.250 nan 0.000 0.442 107 D N 0.279 120.719 120.400 0.066 0.000 2.144 107 D HA -0.127 4.702 4.640 0.315 0.000 0.200 107 D C 1.949 178.256 176.300 0.012 0.000 0.978 107 D CA 1.069 55.103 54.000 0.057 0.000 0.833 107 D CB -0.065 40.812 40.800 0.128 0.000 0.961 107 D HN 0.079 nan 8.370 nan 0.000 0.470 108 V N 1.239 121.179 119.914 0.044 0.000 2.307 108 V HA -0.192 4.117 4.120 0.315 0.000 0.245 108 V C 2.488 178.560 176.094 -0.038 0.000 1.045 108 V CA 1.405 63.701 62.300 -0.007 0.000 1.024 108 V CB -0.341 31.514 31.823 0.054 0.000 0.651 108 V HN 0.129 nan 8.190 nan 0.000 0.449 109 R N 0.419 120.900 120.500 -0.032 0.000 2.120 109 R HA -0.102 4.426 4.340 0.315 0.000 0.234 109 R C 1.627 177.896 176.300 -0.052 0.000 1.123 109 R CA 1.300 57.367 56.100 -0.055 0.000 0.975 109 R CB -0.338 29.925 30.300 -0.062 0.000 0.866 109 R HN 0.493 nan 8.270 nan 0.000 0.446 110 N N 0.725 119.402 118.700 -0.038 0.000 2.322 110 N HA 0.087 5.016 4.740 0.315 0.000 0.194 110 N C 0.096 175.582 175.510 -0.042 0.000 1.126 110 N CA 0.152 53.181 53.050 -0.035 0.000 0.845 110 N CB 0.252 38.727 38.487 -0.020 0.000 0.976 110 N HN 0.133 nan 8.380 nan 0.000 0.475 111 L N 0.854 122.043 121.223 -0.056 0.000 3.660 111 L HA -0.226 4.303 4.340 0.315 0.000 0.440 111 L C -0.105 176.731 176.870 -0.057 0.000 1.262 111 L CA -0.056 54.746 54.840 -0.064 0.000 0.837 111 L CB -2.526 39.499 42.059 -0.057 0.000 1.689 111 L HN 0.129 nan 8.230 nan 0.000 0.890 112 S N -1.554 114.110 115.700 -0.060 0.000 2.572 112 S HA 0.275 4.934 4.470 0.315 0.000 0.279 112 S C 1.448 176.007 174.600 -0.069 0.000 1.341 112 S CA -0.224 57.946 58.200 -0.051 0.000 1.043 112 S CB 1.675 64.853 63.200 -0.036 0.000 0.887 112 S HN 0.469 nan 8.310 nan 0.000 0.516 113 S N 1.988 117.663 115.700 -0.042 0.000 2.382 113 S HA -0.211 4.448 4.470 0.315 0.000 0.228 113 S C 1.661 176.232 174.600 -0.048 0.000 1.027 113 S CA 1.087 59.266 58.200 -0.035 0.000 0.991 113 S CB -0.558 62.632 63.200 -0.016 0.000 0.823 113 S HN 0.808 nan 8.310 nan 0.000 0.469 114 K N 1.852 122.222 120.400 -0.050 0.000 1.991 114 K HA -0.081 4.428 4.320 0.315 0.000 0.212 114 K C 2.380 178.854 176.600 -0.210 0.000 1.049 114 K CA 1.411 57.670 56.287 -0.047 0.000 0.932 114 K CB -0.637 31.875 32.500 0.021 0.000 0.717 114 K HN 0.428 nan 8.250 nan 0.000 0.441 115 A N 0.401 122.949 122.820 -0.453 0.000 1.930 115 A HA -0.068 4.441 4.320 0.315 0.000 0.217 115 A C 2.234 179.556 177.584 -0.438 0.000 1.175 115 A CA 1.371 52.819 52.037 -0.982 0.000 0.627 115 A CB -0.497 17.967 19.000 -0.893 0.000 0.815 115 A HN 0.192 nan 8.150 nan 0.000 0.443 116 V N 1.017 120.799 119.914 -0.221 0.000 2.295 116 V HA -0.265 4.044 4.120 0.315 0.000 0.246 116 V C 2.321 178.428 176.094 0.021 0.000 1.049 116 V CA 2.217 64.462 62.300 -0.092 0.000 1.024 116 V CB -0.969 30.837 31.823 -0.029 0.000 0.648 116 V HN 0.540 nan 8.190 nan 0.000 0.447 117 N N -0.672 118.041 118.700 0.020 0.000 2.120 117 N HA -0.178 4.751 4.740 0.315 0.000 0.188 117 N C 1.863 177.428 175.510 0.092 0.000 1.024 117 N CA 1.567 54.660 53.050 0.072 0.000 0.852 117 N CB -0.553 37.961 38.487 0.044 0.000 1.003 117 N HN 0.655 nan 8.380 nan 0.000 0.424 118 H N 0.494 119.539 119.070 -0.042 0.000 2.357 118 H HA 0.052 4.797 4.556 0.315 0.000 0.301 118 H C 1.980 177.300 175.328 -0.013 0.000 1.082 118 H CA 0.984 57.022 56.048 -0.016 0.000 1.342 118 H CB 0.058 29.866 29.762 0.078 0.000 1.389 118 H HN 0.134 nan 8.280 nan 0.000 0.511 119 I N 0.374 120.859 120.570 -0.142 0.000 2.286 119 I HA -0.287 4.071 4.170 0.315 0.000 0.248 119 I C 2.547 178.574 176.117 -0.151 0.000 1.115 119 I CA 0.928 62.117 61.300 -0.184 0.000 1.392 119 I CB -0.460 37.439 38.000 -0.168 0.000 1.065 119 I HN 0.362 nan 8.210 nan 0.000 0.418 120 H N 0.480 119.503 119.070 -0.078 0.000 2.387 120 H HA -0.130 4.615 4.556 0.315 0.000 0.299 120 H C 2.619 177.948 175.328 0.001 0.000 1.090 120 H CA 1.974 58.012 56.048 -0.016 0.000 1.332 120 H CB -0.101 29.643 29.762 -0.029 0.000 1.386 120 H HN 0.414 nan 8.280 nan 0.000 0.516 121 S N 0.147 115.869 115.700 0.037 0.000 2.387 121 S HA -0.073 4.586 4.470 0.315 0.000 0.226 121 S C 2.366 176.907 174.600 -0.099 0.000 1.026 121 S CA 1.077 59.259 58.200 -0.030 0.000 0.972 121 S CB -0.789 62.377 63.200 -0.057 0.000 0.814 121 S HN 0.089 nan 8.310 nan 0.000 0.477 122 V N 0.915 120.692 119.914 -0.227 0.000 2.343 122 V HA -0.122 4.187 4.120 0.315 0.000 0.247 122 V C 2.228 178.308 176.094 -0.023 0.000 1.051 122 V CA 1.805 63.988 62.300 -0.194 0.000 1.036 122 V CB -1.036 30.619 31.823 -0.279 0.000 0.654 122 V HN 0.723 nan 8.190 nan 0.000 0.451 123 W N 1.412 122.626 121.300 -0.143 0.000 2.379 123 W HA -0.212 4.637 4.660 0.314 0.000 0.307 123 W C 2.503 178.986 176.519 -0.061 0.000 1.200 123 W CA 2.092 59.380 57.345 -0.095 0.000 1.297 123 W CB -0.084 29.316 29.460 -0.099 0.000 1.140 123 W HN 0.244 nan 8.180 nan 0.000 0.507 124 K N 0.767 121.211 120.400 0.074 0.000 2.063 124 K HA -0.271 4.237 4.320 0.315 0.000 0.208 124 K C 1.984 178.508 176.600 -0.126 0.000 1.048 124 K CA 2.193 58.461 56.287 -0.031 0.000 0.928 124 K CB -0.838 31.689 32.500 0.046 0.000 0.713 124 K HN 0.045 nan 8.250 nan 0.000 0.442 125 D N 0.456 120.793 120.400 -0.105 0.000 2.178 125 D HA -0.161 4.668 4.640 0.315 0.000 0.202 125 D C 1.974 178.178 176.300 -0.160 0.000 0.974 125 D CA 0.809 54.743 54.000 -0.109 0.000 0.841 125 D CB 0.113 40.862 40.800 -0.085 0.000 0.953 125 D HN 0.308 nan 8.370 nan 0.000 0.478 126 L N 0.346 121.430 121.223 -0.232 0.000 2.083 126 L HA -0.152 4.377 4.340 0.315 0.000 0.209 126 L C 2.698 179.367 176.870 -0.336 0.000 1.083 126 L CA 0.653 55.316 54.840 -0.296 0.000 0.752 126 L CB -0.234 41.581 42.059 -0.407 0.000 0.899 126 L HN 0.126 nan 8.230 nan 0.000 0.433 127 L N -1.002 119.976 121.223 -0.408 0.000 2.179 127 L HA -0.138 4.391 4.340 0.315 0.000 0.208 127 L C 2.162 178.919 176.870 -0.188 0.000 1.096 127 L CA 1.067 55.709 54.840 -0.331 0.000 0.779 127 L CB -0.287 41.561 42.059 -0.352 0.000 0.922 127 L HN 0.256 nan 8.230 nan 0.000 0.443 128 E N -1.102 119.006 120.200 -0.153 0.000 2.340 128 E HA -0.049 4.490 4.350 0.315 0.000 0.194 128 E C 0.148 176.698 176.600 -0.084 0.000 0.996 128 E CA 0.105 56.446 56.400 -0.097 0.000 0.869 128 E CB 0.464 30.121 29.700 -0.073 0.000 0.835 128 E HN 0.162 nan 8.360 nan 0.000 0.493 129 D N 0.177 120.519 120.400 -0.097 0.000 2.481 129 D HA 0.053 4.882 4.640 0.315 0.000 0.246 129 D C -0.085 176.160 176.300 -0.092 0.000 1.109 129 D CA -0.215 53.738 54.000 -0.078 0.000 0.845 129 D CB 1.483 42.245 40.800 -0.064 0.000 1.160 129 D HN -0.030 nan 8.370 nan 0.000 0.534 130 T N 0.414 114.922 114.554 -0.077 0.000 3.182 130 T HA 0.215 4.754 4.350 0.315 0.000 0.277 130 T C 1.118 175.782 174.700 -0.060 0.000 1.013 130 T CA 0.359 62.411 62.100 -0.079 0.000 0.900 130 T CB -0.202 68.623 68.868 -0.073 0.000 1.098 130 T HN 0.200 nan 8.240 nan 0.000 0.543 131 V N -3.106 116.778 119.914 -0.050 0.000 3.229 131 V HA 0.376 4.684 4.120 0.315 0.000 0.239 131 V C 0.686 176.762 176.094 -0.030 0.000 1.390 131 V CA -0.019 62.259 62.300 -0.037 0.000 1.231 131 V CB -0.355 31.450 31.823 -0.030 0.000 1.025 131 V HN 0.266 nan 8.190 nan 0.000 0.461 132 T N 4.933 119.471 114.554 -0.027 0.000 2.829 132 T HA 0.271 4.810 4.350 0.315 0.000 0.293 132 T C -2.444 172.250 174.700 -0.010 0.000 0.970 132 T CA 0.021 62.113 62.100 -0.012 0.000 1.168 132 T CB 0.486 69.349 68.868 -0.009 0.000 0.911 132 T HN 0.395 nan 8.240 nan 0.000 0.535 133 P HA 0.112 nan 4.420 nan 0.000 0.264 133 P C -0.143 177.163 177.300 0.010 0.000 1.183 133 P CA 0.030 63.138 63.100 0.013 0.000 0.763 133 P CB 0.306 32.036 31.700 0.051 0.000 0.807 134 I N 2.225 122.794 120.570 -0.002 0.000 2.440 134 I HA 0.156 4.515 4.170 0.315 0.000 0.294 134 I C 0.976 177.100 176.117 0.012 0.000 0.995 134 I CA -0.426 60.877 61.300 0.005 0.000 1.306 134 I CB 0.807 38.800 38.000 -0.011 0.000 1.407 134 I HN 0.324 nan 8.210 nan 0.000 0.501 135 D N 3.757 124.171 120.400 0.023 0.000 2.372 135 D HA 0.250 5.079 4.640 0.315 0.000 0.243 135 D C -0.406 175.883 176.300 -0.018 0.000 1.121 135 D CA 0.182 54.181 54.000 -0.002 0.000 0.898 135 D CB 0.851 41.657 40.800 0.009 0.000 1.202 135 D HN 0.638 nan 8.370 nan 0.000 0.428 136 T N -0.854 113.662 114.554 -0.064 0.000 2.903 136 T HA 0.573 5.112 4.350 0.315 0.000 0.299 136 T C -0.443 174.119 174.700 -0.230 0.000 1.093 136 T CA -0.973 61.052 62.100 -0.125 0.000 1.002 136 T CB 1.536 70.367 68.868 -0.062 0.000 1.127 136 T HN 0.225 nan 8.240 nan 0.000 0.488 137 T N 2.431 116.690 114.554 -0.492 0.000 2.837 137 T HA 0.600 5.139 4.350 0.315 0.000 0.285 137 T C -0.340 174.093 174.700 -0.445 0.000 0.984 137 T CA -0.623 61.157 62.100 -0.534 0.000 1.049 137 T CB 0.763 69.148 68.868 -0.805 0.000 0.947 137 T HN 0.731 nan 8.240 nan 0.000 0.472 138 I N 3.630 124.102 120.570 -0.164 0.000 2.404 138 I HA 0.601 4.960 4.170 0.315 0.000 0.293 138 I C -0.953 175.192 176.117 0.045 0.000 0.992 138 I CA -0.947 60.349 61.300 -0.006 0.000 1.149 138 I CB 0.808 38.858 38.000 0.084 0.000 1.315 138 I HN 0.585 nan 8.210 nan 0.000 0.446 139 M N 6.340 126.017 119.600 0.127 0.000 2.593 139 M HA 0.595 5.264 4.480 0.315 0.000 0.290 139 M C -0.797 175.570 176.300 0.113 0.000 1.244 139 M CA -0.788 54.590 55.300 0.130 0.000 0.857 139 M CB 2.126 34.850 32.600 0.206 0.000 1.738 139 M HN 0.559 nan 8.290 nan 0.000 0.461 140 A N 1.617 124.484 122.820 0.078 0.000 2.309 140 A HA 0.548 5.057 4.320 0.315 0.000 0.298 140 A C -0.464 177.163 177.584 0.072 0.000 1.165 140 A CA -0.571 51.505 52.037 0.066 0.000 0.821 140 A CB 0.542 19.566 19.000 0.040 0.000 1.102 140 A HN 0.778 nan 8.150 nan 0.000 0.500 141 K N 1.355 121.798 120.400 0.073 0.000 2.237 141 K HA 0.113 4.622 4.320 0.315 0.000 0.270 141 K C -0.608 176.008 176.600 0.027 0.000 1.015 141 K CA 0.023 56.340 56.287 0.050 0.000 0.949 141 K CB 0.516 33.049 32.500 0.054 0.000 0.976 141 K HN 0.782 nan 8.250 nan 0.000 0.472 142 N N 2.554 121.246 118.700 -0.013 0.000 2.485 142 N HA 0.106 5.035 4.740 0.315 0.000 0.243 142 N C -1.271 174.140 175.510 -0.166 0.000 0.987 142 N CA -0.263 52.750 53.050 -0.062 0.000 0.940 142 N CB 0.968 39.427 38.487 -0.046 0.000 1.122 142 N HN 0.351 nan 8.380 nan 0.000 0.509 143 E N 1.096 121.155 120.200 -0.235 0.000 2.293 143 E HA 0.340 4.879 4.350 0.315 0.000 0.270 143 E C -0.892 175.222 176.600 -0.810 0.000 0.879 143 E CA -0.912 55.201 56.400 -0.479 0.000 0.756 143 E CB 2.589 32.045 29.700 -0.406 0.000 1.208 143 E HN 0.110 nan 8.360 nan 0.000 0.428 144 V N 3.452 122.761 119.914 -1.009 0.000 2.498 144 V HA 0.358 4.667 4.120 0.315 0.000 0.279 144 V C -0.681 174.676 176.094 -1.228 0.000 1.048 144 V CA 0.081 61.734 62.300 -1.078 0.000 0.967 144 V CB -0.131 31.093 31.823 -0.997 0.000 0.988 144 V HN 0.488 nan 8.190 nan 0.000 0.473 145 F N 2.615 122.121 119.950 -0.740 0.000 2.629 145 F HA 0.595 5.315 4.527 0.321 0.000 0.316 145 F C 0.149 175.684 175.800 -0.441 0.000 1.081 145 F CA -0.776 56.870 58.000 -0.589 0.000 0.954 145 F CB 1.373 40.011 39.000 -0.602 0.000 1.337 145 F HN 0.543 nan 8.300 nan 0.000 0.474 146 C N 2.062 121.425 119.300 0.104 0.000 2.365 146 C HA 0.895 5.544 4.460 0.315 0.000 0.349 146 C C -0.002 175.171 174.990 0.304 0.000 1.191 146 C CA -0.296 58.828 59.018 0.176 0.000 2.114 146 C CB 0.416 28.214 27.740 0.097 0.000 2.367 146 C HN 0.590 nan 8.230 nan 0.000 0.530 154 R N 1.314 121.740 120.500 -0.123 0.000 2.490 154 R HA 0.400 4.929 4.340 0.315 0.000 0.280 154 R C 0.253 176.507 176.300 -0.077 0.000 1.077 154 R CA -0.256 55.739 56.100 -0.176 0.000 1.065 154 R CB 0.859 30.900 30.300 -0.432 0.000 1.003 154 R HN 0.377 nan 8.270 nan 0.000 0.470 155 K N 2.823 123.222 120.400 -0.002 0.000 2.172 155 K HA 0.382 4.890 4.320 0.315 0.000 0.276 155 K C -2.464 174.151 176.600 0.025 0.000 1.013 155 K CA -1.857 54.400 56.287 -0.050 0.000 0.913 155 K CB 0.843 33.216 32.500 -0.211 0.000 1.055 155 K HN 0.167 nan 8.250 nan 0.000 0.461 156 P HA -0.007 nan 4.420 nan 0.000 0.269 156 P C -0.717 176.619 177.300 0.060 0.000 1.215 156 P CA -0.359 62.758 63.100 0.028 0.000 0.780 156 P CB 0.622 32.320 31.700 -0.002 0.000 0.898 157 A N 3.063 125.930 122.820 0.077 0.000 2.483 157 A HA 0.096 4.605 4.320 0.315 0.000 0.238 157 A C 0.486 178.116 177.584 0.078 0.000 1.070 157 A CA -0.076 52.019 52.037 0.098 0.000 0.770 157 A CB -0.138 18.908 19.000 0.077 0.000 1.008 157 A HN 0.434 nan 8.150 nan 0.000 0.497 158 R N 0.874 121.436 120.500 0.104 0.000 2.490 158 R HA 0.316 4.845 4.340 0.315 0.000 0.280 158 R C -0.798 175.558 176.300 0.094 0.000 1.077 158 R CA -0.190 55.970 56.100 0.101 0.000 1.065 158 R CB 0.386 30.759 30.300 0.123 0.000 1.003 158 R HN 0.632 nan 8.270 nan 0.000 0.470 159 L N 4.961 126.243 121.223 0.098 0.000 2.275 159 L HA 0.457 4.986 4.340 0.315 0.000 0.288 159 L C 0.447 177.413 176.870 0.160 0.000 1.046 159 L CA -0.604 54.301 54.840 0.109 0.000 0.805 159 L CB 0.836 42.944 42.059 0.082 0.000 1.193 159 L HN 0.523 nan 8.230 nan 0.000 0.426 160 I N 1.069 121.751 120.570 0.186 0.000 2.460 160 I HA 0.697 5.056 4.170 0.315 0.000 0.298 160 I C -0.705 175.589 176.117 0.295 0.000 0.989 160 I CA -0.837 60.611 61.300 0.247 0.000 1.173 160 I CB 2.016 40.171 38.000 0.258 0.000 1.338 160 I HN 0.182 nan 8.210 nan 0.000 0.456 161 V N 6.570 126.666 119.914 0.302 0.000 2.487 161 V HA 0.613 4.922 4.120 0.315 0.000 0.298 161 V C -0.691 175.589 176.094 0.310 0.000 1.028 161 V CA -0.406 62.030 62.300 0.227 0.000 0.860 161 V CB 1.291 33.237 31.823 0.205 0.000 0.991 161 V HN 0.742 nan 8.190 nan 0.000 0.427 162 F N 4.653 124.668 119.950 0.107 0.000 2.628 162 F HA 0.893 5.609 4.527 0.315 0.000 0.309 162 F C -3.107 172.750 175.800 0.095 0.000 1.108 162 F CA -2.571 55.491 58.000 0.103 0.000 0.971 162 F CB 1.738 40.792 39.000 0.090 0.000 1.279 162 F HN 0.307 nan 8.300 nan 0.000 0.441 163 P HA 0.145 nan 4.420 nan 0.000 0.276 163 P C -0.847 176.608 177.300 0.258 0.000 1.252 163 P CA -0.063 63.134 63.100 0.161 0.000 0.802 163 P CB 1.188 32.982 31.700 0.157 0.000 1.035 164 D N -0.176 120.347 120.400 0.205 0.000 2.390 164 D HA -0.081 4.748 4.640 0.315 0.000 0.236 164 D C 1.372 177.821 176.300 0.250 0.000 1.189 164 D CA -0.275 53.873 54.000 0.247 0.000 0.887 164 D CB 0.308 41.281 40.800 0.290 0.000 1.198 164 D HN 0.113 nan 8.370 nan 0.000 0.444 165 L N 3.342 124.695 121.223 0.217 0.000 2.043 165 L HA -0.032 4.497 4.340 0.315 0.000 0.212 165 L C 2.062 179.082 176.870 0.251 0.000 1.075 165 L CA 2.629 57.587 54.840 0.197 0.000 0.752 165 L CB -1.145 40.996 42.059 0.137 0.000 0.891 165 L HN 0.682 nan 8.230 nan 0.000 0.432 166 G N -1.210 107.791 108.800 0.335 0.000 2.446 166 G HA2 -0.234 3.914 3.960 0.315 0.000 0.217 166 G HA3 -0.234 3.914 3.960 0.315 0.000 0.217 166 G C 1.570 176.569 174.900 0.165 0.000 1.168 166 G CA 1.144 46.441 45.100 0.328 0.000 0.771 166 G HN 0.353 nan 8.290 nan 0.000 0.551 167 V N 0.813 120.823 119.914 0.160 0.000 2.392 167 V HA -0.194 4.114 4.120 0.315 0.000 0.249 167 V C 2.962 179.138 176.094 0.136 0.000 1.059 167 V CA 2.014 64.387 62.300 0.121 0.000 1.051 167 V CB -0.458 31.434 31.823 0.115 0.000 0.658 167 V HN 0.347 nan 8.190 nan 0.000 0.455 168 R N -0.461 120.132 120.500 0.155 0.000 2.091 168 R HA -0.127 4.402 4.340 0.315 0.000 0.238 168 R C 2.215 178.581 176.300 0.110 0.000 1.136 168 R CA 1.498 57.684 56.100 0.143 0.000 0.959 168 R CB -0.605 29.779 30.300 0.140 0.000 0.856 168 R HN 0.430 nan 8.270 nan 0.000 0.437 169 V N 0.356 120.326 119.914 0.093 0.000 2.427 169 V HA -0.259 4.050 4.120 0.315 0.000 0.248 169 V C 2.452 178.558 176.094 0.021 0.000 1.051 169 V CA 1.445 63.765 62.300 0.034 0.000 1.048 169 V CB -0.399 31.432 31.823 0.015 0.000 0.666 169 V HN 0.442 nan 8.190 nan 0.000 0.456 170 C N -0.163 119.186 119.300 0.082 0.000 2.422 170 C HA -0.126 4.523 4.460 0.315 0.000 0.279 170 C C 2.625 177.756 174.990 0.234 0.000 1.305 170 C CA 0.718 59.849 59.018 0.188 0.000 1.757 170 C CB -1.007 26.918 27.740 0.307 0.000 1.962 170 C HN 0.613 nan 8.230 nan 0.000 0.499 171 E N 0.814 121.119 120.200 0.174 0.000 2.077 171 E HA -0.207 4.332 4.350 0.315 0.000 0.193 171 E C 2.167 178.859 176.600 0.154 0.000 0.989 171 E CA 1.107 57.618 56.400 0.185 0.000 0.800 171 E CB -0.120 29.698 29.700 0.197 0.000 0.746 171 E HN 0.635 nan 8.360 nan 0.000 0.452 172 K N 0.163 120.628 120.400 0.109 0.000 2.097 172 K HA -0.095 4.414 4.320 0.315 0.000 0.206 172 K C 2.156 178.780 176.600 0.041 0.000 1.049 172 K CA 1.114 57.461 56.287 0.099 0.000 0.933 172 K CB -0.082 32.420 32.500 0.003 0.000 0.717 172 K HN 0.131 nan 8.250 nan 0.000 0.442 173 M N 0.234 119.806 119.600 -0.047 0.000 2.086 173 M HA -0.171 4.498 4.480 0.315 0.000 0.261 173 M C 2.405 178.680 176.300 -0.042 0.000 1.067 173 M CA 1.790 56.968 55.300 -0.204 0.000 1.116 173 M CB -0.284 31.950 32.600 -0.609 0.000 1.348 173 M HN 0.198 nan 8.290 nan 0.000 0.407 174 A N -0.624 122.304 122.820 0.181 0.000 1.930 174 A HA 0.041 4.550 4.320 0.315 0.000 0.215 174 A C 1.816 179.467 177.584 0.111 0.000 1.176 174 A CA 1.219 53.418 52.037 0.269 0.000 0.632 174 A CB -0.179 19.025 19.000 0.340 0.000 0.819 174 A HN 0.499 nan 8.150 nan 0.000 0.445 175 L N -3.258 118.011 121.223 0.078 0.000 3.217 175 L HA 0.209 4.738 4.340 0.315 0.000 0.288 175 L C 1.667 178.526 176.870 -0.018 0.000 1.202 175 L CA -0.023 54.804 54.840 -0.022 0.000 1.027 175 L CB 0.188 42.197 42.059 -0.084 0.000 1.427 175 L HN 0.442 nan 8.230 nan 0.000 0.600 176 Y N 1.292 121.558 120.300 -0.057 0.000 2.165 176 Y HA -0.304 4.434 4.550 0.314 0.000 0.286 176 Y C 2.085 177.944 175.900 -0.068 0.000 1.155 176 Y CA 2.236 60.298 58.100 -0.063 0.000 1.164 176 Y CB 0.193 38.617 38.460 -0.061 0.000 0.978 176 Y HN 0.227 nan 8.280 nan 0.000 0.513 177 D N -1.096 119.323 120.400 0.032 0.000 2.347 177 D HA -0.090 4.739 4.640 0.315 0.000 0.215 177 D C 1.841 178.076 176.300 -0.108 0.000 0.976 177 D CA 0.774 54.755 54.000 -0.032 0.000 0.884 177 D CB 0.098 40.918 40.800 0.033 0.000 0.915 177 D HN 0.274 nan 8.370 nan 0.000 0.526 178 V N -0.075 119.763 119.914 -0.127 0.000 2.374 178 V HA -0.117 4.192 4.120 0.315 0.000 0.241 178 V C 2.578 178.568 176.094 -0.175 0.000 1.034 178 V CA 1.303 63.520 62.300 -0.138 0.000 1.037 178 V CB -0.150 31.570 31.823 -0.172 0.000 0.682 178 V HN 0.276 nan 8.190 nan 0.000 0.463 179 V N -2.223 117.559 119.914 -0.220 0.000 2.867 179 V HA -0.118 4.191 4.120 0.315 0.000 0.260 179 V C 1.885 177.867 176.094 -0.187 0.000 1.099 179 V CA 2.176 64.364 62.300 -0.187 0.000 1.122 179 V CB -0.504 31.207 31.823 -0.188 0.000 0.708 179 V HN 0.427 nan 8.190 nan 0.000 0.490 180 S N 0.190 115.743 115.700 -0.244 0.000 2.527 180 S HA -0.002 4.657 4.470 0.315 0.000 0.225 180 S C 1.934 176.390 174.600 -0.239 0.000 1.046 180 S CA 1.107 59.184 58.200 -0.204 0.000 0.929 180 S CB -0.143 62.921 63.200 -0.227 0.000 0.851 180 S HN 0.646 nan 8.310 nan 0.000 0.565 181 T N 3.457 117.888 114.554 -0.204 0.000 2.699 181 T HA -0.108 4.431 4.350 0.315 0.000 0.268 181 T C 1.783 176.354 174.700 -0.216 0.000 1.036 181 T CA 1.384 63.375 62.100 -0.181 0.000 1.147 181 T CB -0.454 68.338 68.868 -0.127 0.000 0.862 181 T HN 0.145 nan 8.240 nan 0.000 0.446 182 L N 2.724 123.830 121.223 -0.195 0.000 2.005 182 L HA 0.029 4.558 4.340 0.315 0.000 0.207 182 L C -0.764 175.947 176.870 -0.265 0.000 1.072 182 L CA 1.854 56.596 54.840 -0.164 0.000 0.744 182 L CB -1.402 40.621 42.059 -0.060 0.000 0.895 182 L HN 0.106 nan 8.230 nan 0.000 0.433 183 P HA -0.239 nan 4.420 nan 0.000 0.217 183 P C 1.517 178.378 177.300 -0.732 0.000 1.150 183 P CA 1.544 64.308 63.100 -0.559 0.000 0.832 183 P CB -0.039 31.253 31.700 -0.681 0.000 0.787 184 Q N 0.105 119.383 119.800 -0.869 0.000 2.061 184 Q HA -0.127 4.402 4.340 0.315 0.000 0.204 184 Q C 2.125 177.946 176.000 -0.299 0.000 0.984 184 Q CA 1.884 57.369 55.803 -0.530 0.000 0.846 184 Q CB -0.641 27.895 28.738 -0.336 0.000 0.902 184 Q HN -0.022 nan 8.270 nan 0.000 0.421 185 V N -0.474 119.288 119.914 -0.252 0.000 2.427 185 V HA -0.208 4.101 4.120 0.315 0.000 0.248 185 V C 2.169 178.165 176.094 -0.164 0.000 1.051 185 V CA 1.398 63.599 62.300 -0.166 0.000 1.048 185 V CB -0.197 31.549 31.823 -0.128 0.000 0.666 185 V HN 0.277 nan 8.190 nan 0.000 0.456 186 V N -0.702 119.086 119.914 -0.209 0.000 2.379 186 V HA -0.209 4.100 4.120 0.315 0.000 0.245 186 V C 2.062 177.990 176.094 -0.276 0.000 1.044 186 V CA 2.224 64.403 62.300 -0.202 0.000 1.036 186 V CB -0.393 31.305 31.823 -0.209 0.000 0.664 186 V HN 0.478 nan 8.190 nan 0.000 0.453 187 M N -1.603 117.770 119.600 -0.379 0.000 2.421 187 M HA 0.381 5.049 4.480 0.315 0.000 0.258 187 M C 1.428 177.593 176.300 -0.225 0.000 1.122 187 M CA 0.833 55.820 55.300 -0.522 0.000 1.078 187 M CB 0.578 32.762 32.600 -0.695 0.000 1.380 187 M HN 0.463 nan 8.290 nan 0.000 0.499 188 G N 1.462 110.164 108.800 -0.163 0.000 2.556 188 G HA2 -0.370 3.779 3.960 0.315 0.000 0.283 188 G HA3 -0.370 3.779 3.960 0.315 0.000 0.283 188 G C 0.768 175.611 174.900 -0.095 0.000 1.177 188 G CA 0.629 45.673 45.100 -0.093 0.000 0.978 188 G HN 0.511 nan 8.290 nan 0.000 0.554 189 S N -0.430 115.234 115.700 -0.061 0.000 2.507 189 S HA 0.128 4.787 4.470 0.315 0.000 0.235 189 S C 2.168 176.637 174.600 -0.218 0.000 0.988 189 S CA 1.911 60.018 58.200 -0.154 0.000 0.944 189 S CB -0.002 63.158 63.200 -0.067 0.000 0.762 189 S HN 1.024 nan 8.310 nan 0.000 0.526 190 S N 0.277 115.963 115.700 -0.025 0.000 2.489 190 S HA 0.118 4.776 4.470 0.315 0.000 0.228 190 S C 0.217 174.831 174.600 0.023 0.000 0.995 190 S CA -0.054 58.193 58.200 0.077 0.000 0.934 190 S CB -0.384 62.940 63.200 0.208 0.000 0.771 190 S HN 0.731 nan 8.310 nan 0.000 0.522 191 Y N 2.671 122.845 120.300 -0.211 0.000 2.539 191 Y HA 0.462 5.202 4.550 0.315 0.000 0.352 191 Y C 1.212 176.934 175.900 -0.297 0.000 1.004 191 Y CA -1.304 56.659 58.100 -0.228 0.000 1.278 191 Y CB 0.060 38.380 38.460 -0.234 0.000 1.136 191 Y HN 0.043 nan 8.280 nan 0.000 0.528 192 G N 4.367 112.823 108.800 -0.574 0.000 2.484 192 G HA2 -0.235 3.914 3.960 0.315 0.000 0.218 192 G HA3 -0.235 3.914 3.960 0.315 0.000 0.218 192 G C 1.043 175.576 174.900 -0.611 0.000 1.130 192 G CA 0.186 45.011 45.100 -0.458 0.000 0.784 192 G HN 0.641 nan 8.290 nan 0.000 0.543 193 F N 1.309 120.733 119.950 -0.877 0.000 2.604 193 F HA 0.017 4.732 4.527 0.314 0.000 0.298 193 F C 2.882 178.402 175.800 -0.466 0.000 1.131 193 F CA 0.890 58.501 58.000 -0.648 0.000 1.457 193 F CB -0.074 38.487 39.000 -0.731 0.000 1.095 193 F HN 0.377 nan 8.300 nan 0.000 0.574 194 Q N -0.609 118.929 119.800 -0.435 0.000 2.378 194 Q HA -0.126 4.403 4.340 0.315 0.000 0.205 194 Q C -0.393 175.432 176.000 -0.291 0.000 0.954 194 Q CA 0.853 56.478 55.803 -0.297 0.000 0.901 194 Q CB -0.465 28.048 28.738 -0.375 0.000 0.981 194 Q HN 0.282 nan 8.270 nan 0.000 0.483 195 Y N 2.693 122.924 120.300 -0.115 0.000 2.327 195 Y HA 0.217 4.956 4.550 0.314 0.000 0.336 195 Y C 0.777 176.619 175.900 -0.098 0.000 1.035 195 Y CA -0.992 57.044 58.100 -0.105 0.000 1.165 195 Y CB 1.068 39.457 38.460 -0.119 0.000 1.181 195 Y HN 0.131 nan 8.280 nan 0.000 0.494 196 S N 3.632 119.358 115.700 0.044 0.000 2.592 196 S HA 0.058 4.717 4.470 0.315 0.000 0.256 196 S C -1.844 172.735 174.600 -0.034 0.000 1.369 196 S CA -0.876 57.276 58.200 -0.079 0.000 0.984 196 S CB 0.535 63.660 63.200 -0.125 0.000 0.919 196 S HN 0.460 nan 8.310 nan 0.000 0.576 197 P HA 0.082 nan 4.420 nan 0.000 0.218 197 P C 1.549 178.857 177.300 0.014 0.000 1.149 197 P CA 1.439 64.540 63.100 0.001 0.000 0.817 197 P CB -0.470 31.246 31.700 0.026 0.000 0.785 198 G N -0.583 108.207 108.800 -0.018 0.000 2.551 198 G HA2 -0.175 3.974 3.960 0.315 0.000 0.216 198 G HA3 -0.175 3.974 3.960 0.315 0.000 0.216 198 G C 1.463 176.358 174.900 -0.009 0.000 1.137 198 G CA 0.231 45.336 45.100 0.008 0.000 0.798 198 G HN 0.285 nan 8.290 nan 0.000 0.536 199 Q N -0.406 119.387 119.800 -0.013 0.000 2.187 199 Q HA 0.065 4.593 4.340 0.315 0.000 0.199 199 Q C 2.522 178.399 176.000 -0.205 0.000 0.957 199 Q CA 0.664 56.448 55.803 -0.032 0.000 0.857 199 Q CB -0.052 28.755 28.738 0.115 0.000 0.929 199 Q HN 0.434 nan 8.270 nan 0.000 0.453 200 R N 0.513 120.930 120.500 -0.138 0.000 2.070 200 R HA -0.148 4.380 4.340 0.315 0.000 0.233 200 R C 2.113 178.339 176.300 -0.123 0.000 1.137 200 R CA 1.368 57.357 56.100 -0.186 0.000 0.945 200 R CB -0.277 30.006 30.300 -0.029 0.000 0.845 200 R HN 0.067 nan 8.270 nan 0.000 0.430 201 V N 1.413 121.287 119.914 -0.067 0.000 2.287 201 V HA -0.284 4.025 4.120 0.315 0.000 0.248 201 V C 2.375 178.404 176.094 -0.108 0.000 1.053 201 V CA 2.362 64.622 62.300 -0.066 0.000 1.027 201 V CB -0.657 31.168 31.823 0.003 0.000 0.646 201 V HN 0.530 nan 8.190 nan 0.000 0.447 202 E N -0.520 119.632 120.200 -0.080 0.000 2.058 202 E HA -0.296 4.243 4.350 0.315 0.000 0.194 202 E C 2.094 178.638 176.600 -0.093 0.000 0.997 202 E CA 1.909 58.262 56.400 -0.077 0.000 0.801 202 E CB -0.247 29.431 29.700 -0.036 0.000 0.746 202 E HN 0.553 nan 8.360 nan 0.000 0.450 203 F N 0.964 120.734 119.950 -0.300 0.000 2.146 203 F HA -0.097 4.618 4.527 0.314 0.000 0.298 203 F C 1.839 177.516 175.800 -0.205 0.000 1.096 203 F CA 1.202 59.014 58.000 -0.314 0.000 1.275 203 F CB -0.198 38.432 39.000 -0.617 0.000 1.008 203 F HN 0.012 nan 8.300 nan 0.000 0.480 204 L N -0.895 120.161 121.223 -0.279 0.000 2.027 204 L HA -0.202 4.327 4.340 0.315 0.000 0.206 204 L C 2.387 179.098 176.870 -0.266 0.000 1.074 204 L CA 1.040 55.699 54.840 -0.303 0.000 0.745 204 L CB -0.831 41.110 42.059 -0.196 0.000 0.898 204 L HN -0.029 nan 8.230 nan 0.000 0.433 205 V N -0.034 119.710 119.914 -0.283 0.000 2.307 205 V HA -0.246 4.063 4.120 0.315 0.000 0.245 205 V C 2.225 178.204 176.094 -0.192 0.000 1.045 205 V CA 1.727 63.833 62.300 -0.322 0.000 1.024 205 V CB -0.640 30.844 31.823 -0.566 0.000 0.651 205 V HN 0.466 nan 8.190 nan 0.000 0.449 206 N N 0.086 118.669 118.700 -0.196 0.000 2.120 206 N HA -0.132 4.797 4.740 0.315 0.000 0.188 206 N C 1.930 177.341 175.510 -0.165 0.000 1.024 206 N CA 1.925 54.888 53.050 -0.144 0.000 0.852 206 N CB -0.588 37.835 38.487 -0.107 0.000 1.003 206 N HN 0.442 nan 8.380 nan 0.000 0.424 207 T N 0.521 114.900 114.554 -0.292 0.000 2.746 207 T HA -0.151 4.388 4.350 0.315 0.000 0.267 207 T C 1.497 176.111 174.700 -0.144 0.000 1.039 207 T CA 0.720 62.637 62.100 -0.305 0.000 1.142 207 T CB -0.207 68.326 68.868 -0.557 0.000 0.866 207 T HN 0.444 nan 8.240 nan 0.000 0.444 208 W N 2.153 123.290 121.300 -0.271 0.000 2.381 208 W HA -0.036 4.814 4.660 0.316 0.000 0.301 208 W C 1.589 178.021 176.519 -0.145 0.000 1.205 208 W CA 0.992 58.218 57.345 -0.197 0.000 1.285 208 W CB -0.109 29.228 29.460 -0.205 0.000 1.133 208 W HN 0.235 nan 8.180 nan 0.000 0.521 209 K N 0.278 120.679 120.400 0.002 0.000 2.486 209 K HA -0.070 4.439 4.320 0.315 0.000 0.194 209 K C 1.932 178.472 176.600 -0.100 0.000 1.033 209 K CA 1.193 57.453 56.287 -0.044 0.000 1.004 209 K CB -0.057 32.442 32.500 -0.001 0.000 0.798 209 K HN 0.030 nan 8.250 nan 0.000 0.495 210 S N 0.271 115.897 115.700 -0.124 0.000 2.558 210 S HA 0.072 4.731 4.470 0.315 0.000 0.217 210 S C 0.456 174.973 174.600 -0.137 0.000 0.975 210 S CA -0.111 58.023 58.200 -0.111 0.000 0.912 210 S CB 0.120 63.262 63.200 -0.096 0.000 0.776 210 S HN -0.051 nan 8.310 nan 0.000 0.526 211 K N 1.862 122.135 120.400 -0.212 0.000 2.118 211 K HA 0.349 4.858 4.320 0.315 0.000 0.267 211 K C 0.695 177.177 176.600 -0.196 0.000 0.991 211 K CA -0.512 55.644 56.287 -0.219 0.000 0.916 211 K CB 1.532 33.840 32.500 -0.321 0.000 1.041 211 K HN 0.104 nan 8.250 nan 0.000 0.455 212 K N 1.607 121.924 120.400 -0.138 0.000 1.985 212 K HA -0.090 4.419 4.320 0.315 0.000 0.210 212 K C -0.100 176.423 176.600 -0.129 0.000 1.047 212 K CA 1.336 57.559 56.287 -0.107 0.000 0.932 212 K CB 0.222 32.678 32.500 -0.073 0.000 0.716 212 K HN 0.468 nan 8.250 nan 0.000 0.439 213 N N 1.883 120.500 118.700 -0.138 0.000 2.696 213 N HA 0.241 5.169 4.740 0.315 0.000 0.246 213 N C -2.791 172.595 175.510 -0.206 0.000 1.057 213 N CA -1.275 51.696 53.050 -0.131 0.000 0.867 213 N CB 1.763 40.214 38.487 -0.061 0.000 1.141 213 N HN 0.164 nan 8.380 nan 0.000 0.517 214 P HA 0.118 nan 4.420 nan 0.000 0.271 214 P C -0.281 176.687 177.300 -0.553 0.000 1.216 214 P CA -0.219 62.402 63.100 -0.799 0.000 0.771 214 P CB 1.145 31.705 31.700 -1.899 0.000 0.864 215 M N 2.702 122.077 119.600 -0.375 0.000 2.393 215 M HA 0.626 5.295 4.480 0.315 0.000 0.299 215 M C -0.994 175.275 176.300 -0.051 0.000 1.103 215 M CA -0.302 54.864 55.300 -0.222 0.000 0.910 215 M CB 2.377 34.894 32.600 -0.139 0.000 1.659 215 M HN 0.542 nan 8.290 nan 0.000 0.445 216 G N 4.055 112.928 108.800 0.121 0.000 2.619 216 G HA2 0.837 4.986 3.960 0.315 0.000 0.296 216 G HA3 0.837 4.986 3.960 0.315 0.000 0.296 216 G C -1.962 173.030 174.900 0.153 0.000 1.334 216 G CA -0.598 44.594 45.100 0.153 0.000 0.934 216 G HN 0.770 nan 8.290 nan 0.000 0.476 217 F N -0.186 119.724 119.950 -0.066 0.000 2.628 217 F HA 0.753 5.469 4.527 0.315 0.000 0.309 217 F C -0.116 175.664 175.800 -0.033 0.000 1.108 217 F CA -1.478 56.482 58.000 -0.067 0.000 0.971 217 F CB 1.249 40.192 39.000 -0.095 0.000 1.279 217 F HN 0.619 nan 8.300 nan 0.000 0.441 218 S N 1.657 117.396 115.700 0.065 0.000 2.610 218 S HA 0.581 5.240 4.470 0.315 0.000 0.273 218 S C -1.390 173.376 174.600 0.276 0.000 1.274 218 S CA -0.495 57.735 58.200 0.050 0.000 1.023 218 S CB 1.442 64.663 63.200 0.035 0.000 0.962 218 S HN 0.848 nan 8.310 nan 0.000 0.523 219 Y N 1.047 121.424 120.300 0.129 0.000 2.326 219 Y HA 0.428 5.168 4.550 0.315 0.000 0.331 219 Y C -1.092 174.918 175.900 0.184 0.000 0.962 219 Y CA -0.949 57.301 58.100 0.249 0.000 1.167 219 Y CB 1.480 40.174 38.460 0.389 0.000 1.148 219 Y HN 0.838 nan 8.280 nan 0.000 0.463 220 D N 4.426 124.656 120.400 -0.284 0.000 2.412 220 D HA 0.213 5.042 4.640 0.315 0.000 0.224 220 D C -0.686 175.456 176.300 -0.263 0.000 1.093 220 D CA -0.025 53.876 54.000 -0.165 0.000 0.850 220 D CB 0.968 41.703 40.800 -0.109 0.000 1.046 220 D HN 0.487 nan 8.370 nan 0.000 0.507 221 T N 3.770 118.343 114.554 0.032 0.000 2.851 221 T HA 0.120 4.659 4.350 0.315 0.000 0.298 221 T C 0.524 175.303 174.700 0.132 0.000 0.977 221 T CA -0.381 61.827 62.100 0.181 0.000 1.126 221 T CB 0.621 69.834 68.868 0.574 0.000 0.916 221 T HN 0.267 nan 8.240 nan 0.000 0.529 222 R N 2.306 122.845 120.500 0.065 0.000 2.351 222 R HA 0.127 4.656 4.340 0.315 0.000 0.318 222 R C -0.177 176.189 176.300 0.110 0.000 1.055 222 R CA -0.247 55.875 56.100 0.037 0.000 0.968 222 R CB -0.620 29.651 30.300 -0.048 0.000 0.974 222 R HN 0.943 nan 8.270 nan 0.000 0.439 223 C N 5.618 125.007 119.300 0.148 0.000 3.112 223 C HA -0.172 4.477 4.460 0.315 0.000 0.265 223 C C 1.407 176.570 174.990 0.289 0.000 1.283 223 C CA 0.138 59.286 59.018 0.218 0.000 2.378 223 C CB -2.864 25.008 27.740 0.222 0.000 1.500 223 C HN 1.008 nan 8.230 nan 0.000 0.483 224 F N 1.780 121.832 119.950 0.170 0.000 2.087 224 F HA -0.198 4.518 4.527 0.315 0.000 0.299 224 F C 1.931 177.848 175.800 0.194 0.000 1.100 224 F CA 2.438 60.550 58.000 0.186 0.000 1.226 224 F CB -0.013 39.090 39.000 0.171 0.000 0.983 224 F HN 0.484 nan 8.300 nan 0.000 0.479 225 D N -0.407 120.236 120.400 0.405 0.000 2.133 225 D HA -0.175 4.654 4.640 0.315 0.000 0.195 225 D C 2.459 178.858 176.300 0.165 0.000 0.997 225 D CA 1.684 55.860 54.000 0.294 0.000 0.840 225 D CB -0.533 40.445 40.800 0.297 0.000 0.947 225 D HN 0.235 nan 8.370 nan 0.000 0.452 226 S N -0.705 115.132 115.700 0.228 0.000 2.474 226 S HA -0.096 4.562 4.470 0.315 0.000 0.235 226 S C 1.928 176.564 174.600 0.061 0.000 0.997 226 S CA 1.361 59.681 58.200 0.199 0.000 0.949 226 S CB -0.177 63.293 63.200 0.450 0.000 0.766 226 S HN 0.522 nan 8.310 nan 0.000 0.517 227 T N -0.930 113.680 114.554 0.093 0.000 3.081 227 T HA 0.174 4.713 4.350 0.315 0.000 0.255 227 T C 0.561 175.182 174.700 -0.132 0.000 1.113 227 T CA -0.055 62.075 62.100 0.050 0.000 1.082 227 T CB -0.291 68.584 68.868 0.010 0.000 0.939 227 T HN 0.011 nan 8.240 nan 0.000 0.506 228 V N 4.146 123.956 119.914 -0.174 0.000 2.479 228 V HA 0.308 4.617 4.120 0.315 0.000 0.281 228 V C 1.151 177.186 176.094 -0.099 0.000 1.031 228 V CA -0.236 61.983 62.300 -0.135 0.000 1.038 228 V CB 0.099 31.890 31.823 -0.053 0.000 0.981 228 V HN 0.718 nan 8.190 nan 0.000 0.478 229 T N 0.885 115.392 114.554 -0.078 0.000 2.881 229 T HA 0.299 4.838 4.350 0.315 0.000 0.278 229 T C 1.057 175.726 174.700 -0.051 0.000 0.982 229 T CA -0.338 61.714 62.100 -0.081 0.000 0.989 229 T CB 1.461 70.288 68.868 -0.069 0.000 1.058 229 T HN 0.692 nan 8.240 nan 0.000 0.529 230 E N 0.466 120.632 120.200 -0.058 0.000 2.085 230 E HA -0.277 4.262 4.350 0.315 0.000 0.194 230 E C 1.905 178.496 176.600 -0.015 0.000 0.994 230 E CA 1.609 57.989 56.400 -0.033 0.000 0.801 230 E CB -0.198 29.476 29.700 -0.043 0.000 0.743 230 E HN 0.741 nan 8.360 nan 0.000 0.453 231 N N 0.540 119.226 118.700 -0.023 0.000 2.166 231 N HA -0.161 4.768 4.740 0.315 0.000 0.186 231 N C 1.346 176.864 175.510 0.013 0.000 1.019 231 N CA 1.687 54.731 53.050 -0.010 0.000 0.856 231 N CB -0.041 38.429 38.487 -0.028 0.000 0.993 231 N HN 0.162 nan 8.380 nan 0.000 0.426 232 D N -0.122 120.287 120.400 0.014 0.000 2.149 232 D HA -0.106 4.723 4.640 0.315 0.000 0.198 232 D C 1.793 178.111 176.300 0.031 0.000 0.990 232 D CA 0.878 54.904 54.000 0.043 0.000 0.839 232 D CB -0.127 40.694 40.800 0.035 0.000 0.948 232 D HN 0.430 nan 8.370 nan 0.000 0.460 233 I N 0.325 120.911 120.570 0.027 0.000 2.500 233 I HA -0.095 4.264 4.170 0.315 0.000 0.252 233 I C 2.372 178.510 176.117 0.035 0.000 1.142 233 I CA 0.521 61.846 61.300 0.042 0.000 1.451 233 I CB 0.081 38.125 38.000 0.072 0.000 1.093 233 I HN -0.132 nan 8.210 nan 0.000 0.430 234 R N 0.041 120.556 120.500 0.024 0.000 2.115 234 R HA -0.049 4.480 4.340 0.315 0.000 0.226 234 R C 2.304 178.594 176.300 -0.015 0.000 1.100 234 R CA 0.910 57.020 56.100 0.016 0.000 0.980 234 R CB -0.363 29.945 30.300 0.013 0.000 0.875 234 R HN 0.203 nan 8.270 nan 0.000 0.445 235 V N 1.711 121.617 119.914 -0.013 0.000 2.287 235 V HA -0.264 4.045 4.120 0.315 0.000 0.248 235 V C 1.993 178.009 176.094 -0.130 0.000 1.053 235 V CA 1.922 64.201 62.300 -0.035 0.000 1.027 235 V CB -0.438 31.398 31.823 0.022 0.000 0.646 235 V HN 0.359 nan 8.190 nan 0.000 0.447 236 E N -0.489 119.609 120.200 -0.170 0.000 2.077 236 E HA -0.238 4.301 4.350 0.315 0.000 0.193 236 E C 2.374 178.514 176.600 -0.765 0.000 0.989 236 E CA 1.145 57.294 56.400 -0.417 0.000 0.800 236 E CB -0.182 29.343 29.700 -0.292 0.000 0.746 236 E HN 0.533 nan 8.360 nan 0.000 0.452 237 E N 0.786 120.792 120.200 -0.322 0.000 2.077 237 E HA -0.189 4.350 4.350 0.315 0.000 0.193 237 E C 2.184 178.735 176.600 -0.082 0.000 0.989 237 E CA 1.512 57.867 56.400 -0.075 0.000 0.800 237 E CB -0.044 29.715 29.700 0.097 0.000 0.746 237 E HN 0.230 nan 8.360 nan 0.000 0.452 238 S N 0.092 115.735 115.700 -0.095 0.000 2.419 238 S HA -0.104 4.554 4.470 0.315 0.000 0.233 238 S C 2.135 176.686 174.600 -0.081 0.000 1.016 238 S CA 0.961 59.128 58.200 -0.056 0.000 0.974 238 S CB -0.458 62.715 63.200 -0.045 0.000 0.786 238 S HN 0.290 nan 8.310 nan 0.000 0.492 239 I N -0.309 120.149 120.570 -0.186 0.000 2.480 239 I HA -0.037 4.322 4.170 0.315 0.000 0.251 239 I C 2.129 178.201 176.117 -0.075 0.000 1.124 239 I CA 0.810 62.010 61.300 -0.167 0.000 1.444 239 I CB -0.404 37.452 38.000 -0.240 0.000 1.098 239 I HN 0.207 nan 8.210 nan 0.000 0.428 240 Y N 1.313 121.614 120.300 0.001 0.000 2.128 240 Y HA -0.240 4.498 4.550 0.315 0.000 0.284 240 Y C 2.714 178.618 175.900 0.006 0.000 1.154 240 Y CA 0.812 58.914 58.100 0.004 0.000 1.149 240 Y CB -1.043 37.432 38.460 0.026 0.000 0.976 240 Y HN 0.209 nan 8.280 nan 0.000 0.505 241 Q N -1.147 118.743 119.800 0.151 0.000 2.291 241 Q HA -0.137 4.391 4.340 0.315 0.000 0.205 241 Q C 2.448 178.479 176.000 0.052 0.000 0.970 241 Q CA 1.076 56.933 55.803 0.090 0.000 0.876 241 Q CB -0.971 27.806 28.738 0.064 0.000 0.935 241 Q HN 0.515 nan 8.270 nan 0.000 0.455 242 C N 0.495 119.815 119.300 0.034 0.000 2.410 242 C HA -0.108 4.540 4.460 0.315 0.000 0.281 242 C C 1.650 176.653 174.990 0.022 0.000 1.318 242 C CA -0.552 58.476 59.018 0.016 0.000 1.776 242 C CB -0.838 26.901 27.740 -0.003 0.000 1.942 242 C HN 0.425 nan 8.230 nan 0.000 0.508 243 C N 1.733 121.057 119.300 0.040 0.000 2.727 243 C HA 0.120 4.768 4.460 0.315 0.000 0.401 243 C C 0.529 175.535 174.990 0.027 0.000 1.294 243 C CA -0.162 58.875 59.018 0.032 0.000 2.134 243 C CB -0.307 27.462 27.740 0.047 0.000 2.724 243 C HN 0.526 nan 8.230 nan 0.000 0.677 244 D N 1.862 122.272 120.400 0.016 0.000 2.393 244 D HA 0.471 5.299 4.640 0.315 0.000 0.232 244 D C -0.497 175.815 176.300 0.019 0.000 1.192 244 D CA 0.234 54.243 54.000 0.015 0.000 0.882 244 D CB -0.084 40.721 40.800 0.008 0.000 1.038 244 D HN 0.385 nan 8.370 nan 0.000 0.499 245 L N 1.914 123.153 121.223 0.027 0.000 2.301 245 L HA 0.743 5.272 4.340 0.315 0.000 0.264 245 L C 0.517 177.409 176.870 0.036 0.000 1.016 245 L CA -1.619 53.241 54.840 0.034 0.000 0.821 245 L CB 1.579 43.666 42.059 0.046 0.000 1.346 245 L HN 0.315 nan 8.230 nan 0.000 0.429 246 A N 0.953 123.800 122.820 0.044 0.000 2.407 246 A HA 0.378 4.886 4.320 0.315 0.000 0.248 246 A C -1.829 175.788 177.584 0.056 0.000 1.082 246 A CA -0.971 51.096 52.037 0.049 0.000 0.785 246 A CB -0.066 18.970 19.000 0.060 0.000 1.020 246 A HN 0.610 nan 8.150 nan 0.000 0.489 247 P HA -0.202 nan 4.420 nan 0.000 0.216 247 P C 1.249 178.576 177.300 0.045 0.000 1.153 247 P CA 1.777 64.900 63.100 0.038 0.000 0.858 247 P CB 0.224 31.942 31.700 0.030 0.000 0.789 248 E N -0.847 119.400 120.200 0.078 0.000 2.150 248 E HA -0.140 4.399 4.350 0.315 0.000 0.193 248 E C 1.927 178.600 176.600 0.122 0.000 0.985 248 E CA 0.949 57.412 56.400 0.105 0.000 0.814 248 E CB -0.427 29.404 29.700 0.219 0.000 0.752 248 E HN 0.084 nan 8.360 nan 0.000 0.466 249 A N 1.024 123.934 122.820 0.150 0.000 1.929 249 A HA -0.133 4.376 4.320 0.315 0.000 0.216 249 A C 2.060 179.690 177.584 0.077 0.000 1.176 249 A CA 1.055 53.186 52.037 0.157 0.000 0.628 249 A CB -0.296 18.782 19.000 0.130 0.000 0.816 249 A HN 0.136 nan 8.150 nan 0.000 0.444 250 R N -0.890 119.642 120.500 0.053 0.000 2.081 250 R HA -0.186 4.343 4.340 0.315 0.000 0.235 250 R C 2.474 178.777 176.300 0.005 0.000 1.131 250 R CA 1.691 57.814 56.100 0.038 0.000 0.960 250 R CB -0.327 29.992 30.300 0.032 0.000 0.856 250 R HN 0.669 nan 8.270 nan 0.000 0.436 251 Q N 0.895 120.679 119.800 -0.028 0.000 2.050 251 Q HA -0.117 4.411 4.340 0.315 0.000 0.202 251 Q C 1.990 177.909 176.000 -0.135 0.000 0.980 251 Q CA 2.088 57.843 55.803 -0.080 0.000 0.840 251 Q CB -0.245 28.428 28.738 -0.108 0.000 0.898 251 Q HN 0.334 nan 8.270 nan 0.000 0.424 252 A N 0.038 122.742 122.820 -0.192 0.000 1.902 252 A HA -0.126 4.383 4.320 0.315 0.000 0.217 252 A C 2.134 179.646 177.584 -0.120 0.000 1.181 252 A CA 1.487 53.354 52.037 -0.284 0.000 0.623 252 A CB -0.711 18.020 19.000 -0.448 0.000 0.818 252 A HN 0.493 nan 8.150 nan 0.000 0.443 253 I N -0.420 120.138 120.570 -0.019 0.000 2.252 253 I HA -0.249 4.109 4.170 0.315 0.000 0.245 253 I C 2.516 178.671 176.117 0.064 0.000 1.102 253 I CA 1.783 63.116 61.300 0.055 0.000 1.385 253 I CB -0.167 37.888 38.000 0.093 0.000 1.064 253 I HN 0.399 nan 8.210 nan 0.000 0.414 254 K N 0.437 120.854 120.400 0.028 0.000 2.026 254 K HA -0.219 4.290 4.320 0.315 0.000 0.208 254 K C 2.340 178.919 176.600 -0.034 0.000 1.048 254 K CA 1.929 58.226 56.287 0.016 0.000 0.929 254 K CB -0.145 32.354 32.500 -0.003 0.000 0.713 254 K HN 0.133 nan 8.250 nan 0.000 0.439 255 S N 0.740 116.387 115.700 -0.087 0.000 2.348 255 S HA -0.076 4.583 4.470 0.315 0.000 0.221 255 S C 1.992 176.495 174.600 -0.162 0.000 1.033 255 S CA 1.116 59.241 58.200 -0.125 0.000 1.010 255 S CB -0.294 62.803 63.200 -0.173 0.000 0.891 255 S HN 0.369 nan 8.310 nan 0.000 0.442 256 L N 0.809 121.902 121.223 -0.217 0.000 2.081 256 L HA -0.146 4.383 4.340 0.315 0.000 0.212 256 L C 2.725 179.262 176.870 -0.555 0.000 1.080 256 L CA 1.640 56.222 54.840 -0.430 0.000 0.754 256 L CB -1.067 40.696 42.059 -0.493 0.000 0.893 256 L HN 0.368 nan 8.230 nan 0.000 0.433 257 T N -1.197 113.232 114.554 -0.207 0.000 2.674 257 T HA -0.225 4.314 4.350 0.315 0.000 0.265 257 T C 1.806 176.501 174.700 -0.008 0.000 1.039 257 T CA 1.545 63.669 62.100 0.042 0.000 1.150 257 T CB -0.112 68.864 68.868 0.180 0.000 0.864 257 T HN 0.206 nan 8.240 nan 0.000 0.427 258 E N 0.786 120.965 120.200 -0.035 0.000 2.106 258 E HA -0.014 4.525 4.350 0.315 0.000 0.192 258 E C 2.323 178.895 176.600 -0.047 0.000 0.984 258 E CA 1.086 57.468 56.400 -0.030 0.000 0.806 258 E CB 0.046 29.725 29.700 -0.034 0.000 0.750 258 E HN 0.341 nan 8.360 nan 0.000 0.458 259 R N -1.138 119.309 120.500 -0.089 0.000 2.223 259 R HA 0.107 4.636 4.340 0.315 0.000 0.198 259 R C 1.473 177.727 176.300 -0.078 0.000 0.984 259 R CA 0.644 56.697 56.100 -0.078 0.000 1.018 259 R CB 0.252 30.496 30.300 -0.093 0.000 0.945 259 R HN 0.155 nan 8.270 nan 0.000 0.479 260 L N -2.284 118.858 121.223 -0.137 0.000 2.664 260 L HA 0.190 4.719 4.340 0.315 0.000 0.198 260 L C 1.271 178.158 176.870 0.029 0.000 1.057 260 L CA 0.816 55.590 54.840 -0.110 0.000 0.871 260 L CB -0.270 41.638 42.059 -0.251 0.000 1.364 260 L HN -0.136 nan 8.230 nan 0.000 0.483 261 Y N 1.452 121.781 120.300 0.047 0.000 2.184 261 Y HA -0.025 4.714 4.550 0.314 0.000 0.290 261 Y C 2.571 178.492 175.900 0.035 0.000 1.129 261 Y CA 1.568 59.703 58.100 0.059 0.000 1.144 261 Y CB -1.069 37.442 38.460 0.085 0.000 0.995 261 Y HN 0.334 nan 8.280 nan 0.000 0.513 262 I N -2.395 118.279 120.570 0.173 0.000 2.454 262 I HA 0.202 4.561 4.170 0.315 0.000 0.254 262 I C 1.153 177.286 176.117 0.026 0.000 1.156 262 I CA 1.340 62.688 61.300 0.079 0.000 1.433 262 I CB -0.558 37.468 38.000 0.042 0.000 1.082 262 I HN 0.143 nan 8.210 nan 0.000 0.432 263 G N -0.606 108.213 108.800 0.032 0.000 2.317 263 G HA2 0.505 4.653 3.960 0.315 0.000 0.293 263 G HA3 0.505 4.653 3.960 0.315 0.000 0.293 263 G C -0.802 174.115 174.900 0.029 0.000 1.287 263 G CA -0.228 44.873 45.100 0.001 0.000 0.850 263 G HN 0.799 nan 8.290 nan 0.000 0.515 264 G N -1.141 107.690 108.800 0.052 0.000 2.356 264 G HA2 0.633 4.781 3.960 0.315 0.000 0.300 264 G HA3 0.633 4.781 3.960 0.315 0.000 0.300 264 G C -3.454 171.501 174.900 0.092 0.000 1.331 264 G CA 0.177 45.334 45.100 0.094 0.000 0.905 264 G HN 0.852 nan 8.290 nan 0.000 0.587 265 P HA 0.514 nan 4.420 nan 0.000 0.275 265 P C -0.586 176.576 177.300 -0.231 0.000 1.228 265 P CA -0.175 62.699 63.100 -0.377 0.000 0.786 265 P CB 1.168 32.666 31.700 -0.336 0.000 0.927 266 L N 1.974 123.036 121.223 -0.268 0.000 2.341 266 L HA 0.475 5.004 4.340 0.315 0.000 0.278 266 L C 0.399 177.210 176.870 -0.099 0.000 1.005 266 L CA -0.266 54.511 54.840 -0.104 0.000 0.818 266 L CB 1.831 43.900 42.059 0.017 0.000 1.259 266 L HN 0.261 nan 8.230 nan 0.000 0.418 267 T N 1.543 116.045 114.554 -0.087 0.000 2.792 267 T HA 0.317 4.856 4.350 0.315 0.000 0.280 267 T C -0.163 174.499 174.700 -0.063 0.000 0.990 267 T CA -0.830 61.223 62.100 -0.077 0.000 0.960 267 T CB 1.276 70.089 68.868 -0.091 0.000 0.939 267 T HN 0.649 nan 8.240 nan 0.000 0.439 268 N N 1.058 119.738 118.700 -0.032 0.000 2.327 268 N HA 0.074 5.003 4.740 0.315 0.000 0.257 268 N C 1.362 176.853 175.510 -0.031 0.000 1.281 268 N CA -0.359 52.678 53.050 -0.021 0.000 0.942 268 N CB 0.129 38.613 38.487 -0.005 0.000 1.199 268 N HN 0.452 nan 8.380 nan 0.000 0.532 269 S N -1.908 113.784 115.700 -0.012 0.000 2.547 269 S HA -0.021 4.638 4.470 0.315 0.000 0.235 269 S C 0.975 175.568 174.600 -0.012 0.000 0.980 269 S CA 0.402 58.599 58.200 -0.005 0.000 0.941 269 S CB -0.230 62.983 63.200 0.021 0.000 0.763 269 S HN 0.459 nan 8.310 nan 0.000 0.532 270 K N 0.695 121.086 120.400 -0.015 0.000 2.393 270 K HA 0.288 4.797 4.320 0.315 0.000 0.193 270 K C 1.444 178.029 176.600 -0.024 0.000 1.026 270 K CA 0.602 56.880 56.287 -0.016 0.000 1.064 270 K CB -0.254 32.240 32.500 -0.010 0.000 0.833 270 K HN 0.576 nan 8.250 nan 0.000 0.521 271 G N 1.236 110.016 108.800 -0.033 0.000 2.157 271 G HA2 -0.196 3.953 3.960 0.315 0.000 0.239 271 G HA3 -0.196 3.953 3.960 0.315 0.000 0.239 271 G C -0.149 174.731 174.900 -0.033 0.000 0.982 271 G CA -0.260 44.816 45.100 -0.040 0.000 0.650 271 G HN 0.193 nan 8.290 nan 0.000 0.527 272 Q N 0.565 120.350 119.800 -0.026 0.000 2.230 272 Q HA 0.280 4.809 4.340 0.315 0.000 0.253 272 Q C 0.139 176.123 176.000 -0.025 0.000 0.919 272 Q CA -0.670 55.122 55.803 -0.018 0.000 0.908 272 Q CB 1.259 29.994 28.738 -0.007 0.000 1.245 272 Q HN 0.463 nan 8.270 nan 0.000 0.437 273 N N 1.364 120.046 118.700 -0.031 0.000 2.475 273 N HA 0.019 4.948 4.740 0.315 0.000 0.267 273 N C 0.163 175.665 175.510 -0.014 0.000 1.169 273 N CA 0.015 53.030 53.050 -0.058 0.000 0.947 273 N CB 0.602 39.039 38.487 -0.083 0.000 1.061 273 N HN 0.722 nan 8.380 nan 0.000 0.466 274 C N 1.547 120.851 119.300 0.007 0.000 3.385 274 C HA 0.685 5.333 4.460 0.315 0.000 0.288 274 C C 0.797 175.921 174.990 0.225 0.000 1.429 274 C CA -0.062 59.025 59.018 0.115 0.000 1.778 274 C CB -0.767 27.051 27.740 0.131 0.000 2.503 274 C HN 0.795 nan 8.230 nan 0.000 0.646 275 G N -0.354 108.459 108.800 0.023 0.000 2.351 275 G HA2 0.422 4.571 3.960 0.315 0.000 0.279 275 G HA3 0.422 4.571 3.960 0.315 0.000 0.279 275 G C -2.283 172.428 174.900 -0.314 0.000 1.297 275 G CA -0.559 44.528 45.100 -0.023 0.000 0.886 275 G HN 0.192 nan 8.290 nan 0.000 0.493 276 Y N -0.273 119.933 120.300 -0.157 0.000 2.512 276 Y HA 0.784 5.524 4.550 0.316 0.000 0.348 276 Y C 0.456 176.218 175.900 -0.230 0.000 0.990 276 Y CA -0.795 57.219 58.100 -0.144 0.000 1.033 276 Y CB 2.362 40.745 38.460 -0.128 0.000 1.259 276 Y HN 0.684 nan 8.280 nan 0.000 0.461 277 R N 1.925 122.394 120.500 -0.052 0.000 2.532 277 R HA 0.606 5.135 4.340 0.315 0.000 0.295 277 R C -0.604 175.544 176.300 -0.252 0.000 0.968 277 R CA -0.660 55.268 56.100 -0.288 0.000 0.916 277 R CB 0.928 31.125 30.300 -0.172 0.000 1.124 277 R HN 0.894 nan 8.270 nan 0.000 0.463 278 R N 3.007 123.271 120.500 -0.393 0.000 2.668 278 R HA 0.223 4.751 4.340 0.315 0.000 0.435 278 R C -0.656 175.482 176.300 -0.270 0.000 1.059 278 R CA -0.323 55.622 56.100 -0.258 0.000 1.073 278 R CB 0.482 30.643 30.300 -0.231 0.000 1.401 278 R HN 0.788 nan 8.270 nan 0.000 0.590 279 C N -2.011 117.106 119.300 -0.305 0.000 3.321 279 C HA 0.609 5.258 4.460 0.315 0.000 0.363 279 C C -0.209 174.736 174.990 -0.076 0.000 1.705 279 C CA -1.521 57.375 59.018 -0.203 0.000 1.298 279 C CB 1.207 28.788 27.740 -0.265 0.000 2.086 279 C HN 0.335 nan 8.230 nan 0.000 0.438 280 R N 1.161 121.666 120.500 0.008 0.000 2.538 280 R HA 0.467 4.996 4.340 0.315 0.000 0.282 280 R C 0.139 176.515 176.300 0.126 0.000 1.009 280 R CA 0.976 57.130 56.100 0.089 0.000 1.063 280 R CB -0.119 30.269 30.300 0.146 0.000 0.945 280 R HN 1.156 nan 8.270 nan 0.000 0.414 281 A N 3.402 126.310 122.820 0.147 0.000 2.363 281 A HA 0.228 4.737 4.320 0.315 0.000 0.270 281 A C 1.121 178.821 177.584 0.194 0.000 1.121 281 A CA 0.124 52.272 52.037 0.186 0.000 0.800 281 A CB 0.571 19.689 19.000 0.197 0.000 1.052 281 A HN 1.025 nan 8.150 nan 0.000 0.493 282 S N 2.128 117.957 115.700 0.215 0.000 2.406 282 S HA 0.027 4.686 4.470 0.315 0.000 0.228 282 S C 1.184 175.890 174.600 0.177 0.000 1.020 282 S CA 1.058 59.376 58.200 0.197 0.000 0.965 282 S CB -0.142 63.180 63.200 0.203 0.000 0.798 282 S HN 1.316 nan 8.310 nan 0.000 0.488 283 G N 2.012 110.940 108.800 0.214 0.000 4.098 283 G HA2 0.509 4.658 3.960 0.315 0.000 0.300 283 G HA3 0.509 4.658 3.960 0.315 0.000 0.300 283 G C -0.035 174.990 174.900 0.208 0.000 1.187 283 G CA -0.004 45.217 45.100 0.202 0.000 0.964 283 G HN 0.621 nan 8.290 nan 0.000 0.559 284 V N -2.406 117.620 119.914 0.186 0.000 2.850 284 V HA 0.551 4.860 4.120 0.315 0.000 0.315 284 V C 1.520 177.680 176.094 0.111 0.000 1.064 284 V CA -0.935 61.486 62.300 0.202 0.000 0.979 284 V CB 1.778 33.789 31.823 0.313 0.000 1.039 284 V HN 0.058 nan 8.190 nan 0.000 0.452 285 L N 2.905 124.203 121.223 0.124 0.000 2.079 285 L HA -0.086 4.443 4.340 0.315 0.000 0.210 285 L C 2.346 179.199 176.870 -0.027 0.000 1.081 285 L CA 3.014 57.889 54.840 0.060 0.000 0.752 285 L CB -0.715 41.402 42.059 0.097 0.000 0.896 285 L HN 1.100 nan 8.230 nan 0.000 0.433 286 T N -6.029 108.451 114.554 -0.122 0.000 3.169 286 T HA 0.001 4.540 4.350 0.315 0.000 0.250 286 T C 1.548 176.193 174.700 -0.091 0.000 1.111 286 T CA 0.705 62.696 62.100 -0.181 0.000 1.010 286 T CB -0.685 67.936 68.868 -0.412 0.000 0.984 286 T HN 0.277 nan 8.240 nan 0.000 0.537 287 T N 1.823 116.354 114.554 -0.038 0.000 2.684 287 T HA -0.144 4.395 4.350 0.315 0.000 0.267 287 T C 2.195 176.937 174.700 0.070 0.000 1.036 287 T CA 1.741 63.864 62.100 0.039 0.000 1.148 287 T CB -0.552 68.362 68.868 0.076 0.000 0.863 287 T HN 0.547 nan 8.240 nan 0.000 0.436 288 S N -0.239 115.484 115.700 0.038 0.000 2.345 288 S HA -0.129 4.530 4.470 0.315 0.000 0.219 288 S C 2.460 177.132 174.600 0.121 0.000 1.031 288 S CA 1.249 59.484 58.200 0.058 0.000 0.984 288 S CB -0.965 62.180 63.200 -0.091 0.000 0.874 288 S HN 0.666 nan 8.310 nan 0.000 0.451 289 C N 1.462 120.806 119.300 0.074 0.000 2.413 289 C HA 0.024 4.673 4.460 0.315 0.000 0.276 289 C C 2.817 177.895 174.990 0.148 0.000 1.236 289 C CA 1.347 60.437 59.018 0.120 0.000 1.735 289 C CB -1.815 25.961 27.740 0.059 0.000 2.031 289 C HN 0.718 nan 8.230 nan 0.000 0.474 290 G N 0.231 109.111 108.800 0.133 0.000 2.418 290 G HA2 -0.197 3.952 3.960 0.315 0.000 0.217 290 G HA3 -0.197 3.952 3.960 0.315 0.000 0.217 290 G C 1.500 176.510 174.900 0.183 0.000 1.158 290 G CA 1.024 46.208 45.100 0.140 0.000 0.771 290 G HN 0.604 nan 8.290 nan 0.000 0.545 291 N N 0.391 119.211 118.700 0.200 0.000 2.188 291 N HA -0.064 4.864 4.740 0.315 0.000 0.184 291 N C 2.350 177.928 175.510 0.115 0.000 1.018 291 N CA 1.457 54.637 53.050 0.217 0.000 0.858 291 N CB -0.609 37.925 38.487 0.078 0.000 0.989 291 N HN 0.221 nan 8.380 nan 0.000 0.426 292 T N 1.525 116.171 114.554 0.154 0.000 2.737 292 T HA 0.026 4.565 4.350 0.315 0.000 0.265 292 T C 2.093 176.905 174.700 0.187 0.000 1.038 292 T CA 0.641 62.848 62.100 0.178 0.000 1.144 292 T CB -0.210 68.844 68.868 0.310 0.000 0.866 292 T HN 0.123 nan 8.240 nan 0.000 0.434 293 L N 0.590 121.908 121.223 0.158 0.000 2.017 293 L HA -0.103 4.425 4.340 0.315 0.000 0.208 293 L C 2.904 179.887 176.870 0.190 0.000 1.073 293 L CA 1.241 56.158 54.840 0.128 0.000 0.745 293 L CB -0.962 41.127 42.059 0.049 0.000 0.894 293 L HN 0.272 nan 8.230 nan 0.000 0.432 294 T N -1.474 113.208 114.554 0.214 0.000 2.857 294 T HA -0.191 4.348 4.350 0.315 0.000 0.266 294 T C 1.998 176.901 174.700 0.339 0.000 1.048 294 T CA 1.242 63.495 62.100 0.255 0.000 1.139 294 T CB -0.358 68.693 68.868 0.304 0.000 0.874 294 T HN 0.448 nan 8.240 nan 0.000 0.455 295 C N 0.724 120.259 119.300 0.391 0.000 2.453 295 C HA -0.059 4.589 4.460 0.315 0.000 0.277 295 C C 2.387 177.533 174.990 0.260 0.000 1.262 295 C CA 0.431 59.662 59.018 0.356 0.000 1.718 295 C CB -1.382 26.425 27.740 0.110 0.000 2.031 295 C HN 0.658 nan 8.230 nan 0.000 0.480 296 Y N 1.246 121.614 120.300 0.113 0.000 2.165 296 Y HA -0.147 4.592 4.550 0.315 0.000 0.286 296 Y C 2.159 178.087 175.900 0.045 0.000 1.155 296 Y CA 2.170 60.316 58.100 0.078 0.000 1.164 296 Y CB -0.595 37.900 38.460 0.058 0.000 0.978 296 Y HN 0.355 nan 8.280 nan 0.000 0.513 297 L N 1.066 122.349 121.223 0.099 0.000 1.994 297 L HA -0.185 4.344 4.340 0.315 0.000 0.208 297 L C 2.129 178.900 176.870 -0.165 0.000 1.071 297 L CA 2.057 56.832 54.840 -0.108 0.000 0.745 297 L CB -0.931 41.052 42.059 -0.126 0.000 0.892 297 L HN 0.151 nan 8.230 nan 0.000 0.431 298 K N -0.500 119.901 120.400 0.001 0.000 2.057 298 K HA -0.049 4.460 4.320 0.315 0.000 0.206 298 K C 2.077 178.724 176.600 0.078 0.000 1.050 298 K CA 1.285 57.614 56.287 0.071 0.000 0.935 298 K CB -0.371 32.268 32.500 0.231 0.000 0.715 298 K HN 0.510 nan 8.250 nan 0.000 0.439 299 A N 0.890 123.737 122.820 0.045 0.000 1.897 299 A HA -0.114 4.395 4.320 0.315 0.000 0.215 299 A C 2.212 179.809 177.584 0.022 0.000 1.181 299 A CA 1.566 53.639 52.037 0.061 0.000 0.620 299 A CB -0.503 18.601 19.000 0.174 0.000 0.821 299 A HN 0.141 nan 8.150 nan 0.000 0.443 300 S N -0.036 115.564 115.700 -0.166 0.000 2.359 300 S HA -0.154 4.505 4.470 0.315 0.000 0.223 300 S C 2.327 176.867 174.600 -0.099 0.000 1.039 300 S CA 1.498 59.561 58.200 -0.230 0.000 1.042 300 S CB -0.515 62.380 63.200 -0.508 0.000 0.915 300 S HN 0.811 nan 8.310 nan 0.000 0.439 301 A N 1.256 124.032 122.820 -0.074 0.000 1.933 301 A HA 0.121 4.630 4.320 0.315 0.000 0.218 301 A C 2.323 179.952 177.584 0.075 0.000 1.175 301 A CA 1.717 53.774 52.037 0.032 0.000 0.628 301 A CB -1.001 18.030 19.000 0.051 0.000 0.814 301 A HN 0.532 nan 8.150 nan 0.000 0.444 302 A N -1.176 121.691 122.820 0.078 0.000 1.969 302 A HA -0.137 4.371 4.320 0.315 0.000 0.218 302 A C 2.236 179.791 177.584 -0.048 0.000 1.169 302 A CA 1.554 53.480 52.037 -0.186 0.000 0.635 302 A CB -1.181 17.334 19.000 -0.808 0.000 0.810 302 A HN 0.588 nan 8.150 nan 0.000 0.445 303 C N -0.910 118.480 119.300 0.150 0.000 2.425 303 C HA -0.070 4.579 4.460 0.315 0.000 0.277 303 C C 2.888 177.896 174.990 0.031 0.000 1.280 303 C CA 1.073 60.231 59.018 0.233 0.000 1.744 303 C CB -1.241 26.600 27.740 0.169 0.000 1.989 303 C HN 0.607 nan 8.230 nan 0.000 0.491 304 R N 0.977 121.404 120.500 -0.122 0.000 2.073 304 R HA -0.047 4.482 4.340 0.315 0.000 0.229 304 R C 2.443 178.488 176.300 -0.426 0.000 1.120 304 R CA 1.459 57.371 56.100 -0.312 0.000 0.967 304 R CB -0.561 29.433 30.300 -0.510 0.000 0.862 304 R HN 0.506 nan 8.270 nan 0.000 0.436 305 A N 1.304 123.866 122.820 -0.430 0.000 1.940 305 A HA -0.135 4.373 4.320 0.315 0.000 0.219 305 A C 2.219 179.776 177.584 -0.045 0.000 1.176 305 A CA 1.888 53.827 52.037 -0.163 0.000 0.631 305 A CB -0.440 18.531 19.000 -0.049 0.000 0.814 305 A HN 0.410 nan 8.150 nan 0.000 0.446 306 A N -1.866 120.948 122.820 -0.010 0.000 2.195 306 A HA 0.318 4.827 4.320 0.315 0.000 0.210 306 A C 0.992 178.598 177.584 0.037 0.000 1.165 306 A CA 0.764 52.830 52.037 0.048 0.000 0.806 306 A CB -0.233 18.859 19.000 0.154 0.000 0.847 306 A HN 0.460 nan 8.150 nan 0.000 0.482 307 K N -0.560 119.847 120.400 0.012 0.000 3.125 307 K HA -0.132 4.377 4.320 0.315 0.000 0.268 307 K C -0.782 175.833 176.600 0.026 0.000 1.078 307 K CA 0.305 56.599 56.287 0.012 0.000 0.775 307 K CB -1.979 30.531 32.500 0.017 0.000 1.253 307 K HN 0.541 nan 8.250 nan 0.000 0.486 308 L N 1.024 122.273 121.223 0.044 0.000 2.456 308 L HA 0.078 4.607 4.340 0.315 0.000 0.272 308 L C 1.001 177.885 176.870 0.023 0.000 1.189 308 L CA 0.278 55.145 54.840 0.045 0.000 0.846 308 L CB 0.517 42.623 42.059 0.078 0.000 1.111 308 L HN 0.273 nan 8.230 nan 0.000 0.475 309 Q N 2.750 122.556 119.800 0.011 0.000 2.271 309 Q HA 0.067 4.596 4.340 0.315 0.000 0.258 309 Q C -0.506 175.487 176.000 -0.012 0.000 0.936 309 Q CA -0.529 55.274 55.803 -0.001 0.000 0.909 309 Q CB 1.210 29.945 28.738 -0.005 0.000 1.253 309 Q HN 0.600 nan 8.270 nan 0.000 0.440 310 D N 1.930 122.323 120.400 -0.011 0.000 2.697 310 D HA -0.183 4.646 4.640 0.315 0.000 0.238 310 D C -1.216 175.070 176.300 -0.024 0.000 1.152 310 D CA 0.317 54.305 54.000 -0.019 0.000 0.666 310 D CB -1.227 39.551 40.800 -0.037 0.000 1.037 310 D HN 0.495 nan 8.370 nan 0.000 0.423 311 C N 0.810 120.107 119.300 -0.006 0.000 2.648 311 C HA 0.432 5.081 4.460 0.315 0.000 0.419 311 C C 0.837 175.830 174.990 0.006 0.000 1.352 311 C CA 0.218 59.232 59.018 -0.005 0.000 1.816 311 C CB 0.067 27.815 27.740 0.013 0.000 2.598 311 C HN 0.468 nan 8.230 nan 0.000 0.598 312 T N 6.588 121.137 114.554 -0.009 0.000 2.840 312 T HA 0.462 5.001 4.350 0.315 0.000 0.287 312 T C -0.392 174.335 174.700 0.045 0.000 0.991 312 T CA -0.300 61.824 62.100 0.040 0.000 0.964 312 T CB 1.010 69.867 68.868 -0.019 0.000 0.954 312 T HN 0.549 nan 8.240 nan 0.000 0.438 313 M N 3.130 122.807 119.600 0.129 0.000 2.472 313 M HA 0.629 5.298 4.480 0.315 0.000 0.331 313 M C -1.148 175.289 176.300 0.229 0.000 1.170 313 M CA -1.117 54.255 55.300 0.119 0.000 1.009 313 M CB 1.830 34.507 32.600 0.129 0.000 1.672 313 M HN 0.339 nan 8.290 nan 0.000 0.453 314 L N 2.873 124.193 121.223 0.162 0.000 2.376 314 L HA 0.685 5.214 4.340 0.315 0.000 0.275 314 L C -1.507 175.399 176.870 0.061 0.000 0.987 314 L CA -0.491 54.453 54.840 0.174 0.000 0.828 314 L CB 1.871 44.059 42.059 0.216 0.000 1.249 314 L HN 0.491 nan 8.230 nan 0.000 0.409 315 V N 4.445 124.372 119.914 0.021 0.000 2.531 315 V HA 0.563 4.872 4.120 0.315 0.000 0.301 315 V C -0.858 175.100 176.094 -0.226 0.000 1.034 315 V CA -0.635 61.649 62.300 -0.027 0.000 0.865 315 V CB 1.988 33.874 31.823 0.106 0.000 0.995 315 V HN 0.807 nan 8.190 nan 0.000 0.424 316 N N 3.672 122.189 118.700 -0.304 0.000 2.573 316 N HA 0.635 5.564 4.740 0.315 0.000 0.262 316 N C 0.620 176.011 175.510 -0.199 0.000 1.029 316 N CA 0.472 53.148 53.050 -0.623 0.000 0.882 316 N CB 1.806 39.814 38.487 -0.799 0.000 1.204 316 N HN 1.028 nan 8.380 nan 0.000 0.519 317 G N 2.591 111.419 108.800 0.046 0.000 2.629 317 G HA2 -0.412 3.736 3.960 0.315 0.000 0.313 317 G HA3 -0.412 3.736 3.960 0.315 0.000 0.313 317 G C 0.549 175.325 174.900 -0.207 0.000 1.217 317 G CA 0.854 45.989 45.100 0.058 0.000 0.994 317 G HN 0.647 nan 8.290 nan 0.000 0.549 318 D N 1.183 121.381 120.400 -0.336 0.000 2.339 318 D HA 0.110 4.939 4.640 0.315 0.000 0.217 318 D C 0.427 176.573 176.300 -0.257 0.000 1.050 318 D CA 0.852 54.438 54.000 -0.691 0.000 0.856 318 D CB -0.070 40.310 40.800 -0.701 0.000 0.922 318 D HN 0.425 nan 8.370 nan 0.000 0.518 319 D N 0.802 121.126 120.400 -0.126 0.000 2.280 319 D HA 0.283 5.112 4.640 0.315 0.000 0.243 319 D C -0.988 175.300 176.300 -0.021 0.000 1.129 319 D CA -0.578 53.397 54.000 -0.042 0.000 0.848 319 D CB 1.137 41.911 40.800 -0.042 0.000 1.107 319 D HN 0.058 nan 8.370 nan 0.000 0.471 320 L N 5.111 126.362 121.223 0.046 0.000 2.385 320 L HA 0.560 5.089 4.340 0.315 0.000 0.273 320 L C -1.778 175.090 176.870 -0.004 0.000 0.990 320 L CA -0.680 54.194 54.840 0.058 0.000 0.821 320 L CB 1.893 44.052 42.059 0.166 0.000 1.279 320 L HN 0.163 nan 8.230 nan 0.000 0.412 321 V N 5.878 125.746 119.914 -0.076 0.000 2.709 321 V HA 0.765 5.074 4.120 0.315 0.000 0.308 321 V C -1.406 174.521 176.094 -0.278 0.000 1.062 321 V CA -0.373 61.811 62.300 -0.193 0.000 0.901 321 V CB 2.422 34.174 31.823 -0.118 0.000 1.003 321 V HN 0.603 nan 8.190 nan 0.000 0.425 322 V N 7.661 127.230 119.914 -0.576 0.000 2.540 322 V HA 0.595 4.904 4.120 0.315 0.000 0.302 322 V C -0.398 175.469 176.094 -0.378 0.000 1.035 322 V CA -0.438 61.534 62.300 -0.546 0.000 0.873 322 V CB 1.793 33.051 31.823 -0.940 0.000 0.992 322 V HN 0.745 nan 8.190 nan 0.000 0.428 323 I N 5.113 125.578 120.570 -0.175 0.000 2.436 323 I HA 0.668 5.026 4.170 0.315 0.000 0.289 323 I C -0.013 176.043 176.117 -0.101 0.000 1.010 323 I CA -0.312 60.936 61.300 -0.086 0.000 1.098 323 I CB 1.671 39.665 38.000 -0.010 0.000 1.266 323 I HN 0.868 nan 8.210 nan 0.000 0.434 324 C N 2.209 121.449 119.300 -0.100 0.000 3.307 324 C HA 0.719 5.368 4.460 0.315 0.000 0.350 324 C C -0.289 174.628 174.990 -0.121 0.000 1.549 324 C CA -0.864 58.103 59.018 -0.084 0.000 1.396 324 C CB 1.377 29.103 27.740 -0.024 0.000 1.970 324 C HN 0.731 nan 8.230 nan 0.000 0.441 325 E N 1.261 121.410 120.200 -0.085 0.000 2.167 325 E HA 0.451 4.990 4.350 0.315 0.000 0.284 325 E C 0.086 176.660 176.600 -0.044 0.000 1.016 325 E CA 0.373 56.720 56.400 -0.087 0.000 0.817 325 E CB 1.103 30.763 29.700 -0.066 0.000 1.080 325 E HN 0.803 nan 8.360 nan 0.000 0.397 326 S N 3.080 118.761 115.700 -0.032 0.000 2.560 326 S HA 0.288 4.947 4.470 0.315 0.000 0.284 326 S C 0.554 175.167 174.600 0.021 0.000 1.327 326 S CA 0.313 58.536 58.200 0.039 0.000 1.055 326 S CB 0.616 63.885 63.200 0.116 0.000 0.868 326 S HN 0.618 nan 8.310 nan 0.000 0.506 327 A N 3.438 126.278 122.820 0.034 0.000 2.390 327 A HA 0.648 5.156 4.320 0.315 0.000 0.232 327 A C 0.930 178.523 177.584 0.015 0.000 1.233 327 A CA 0.373 52.420 52.037 0.017 0.000 0.907 327 A CB -0.653 18.356 19.000 0.016 0.000 0.967 327 A HN 1.832 nan 8.150 nan 0.000 0.512 328 G N -2.116 106.700 108.800 0.026 0.000 2.484 328 G HA2 0.075 4.224 3.960 0.315 0.000 0.685 328 G HA3 0.075 4.224 3.960 0.315 0.000 0.685 328 G C 0.307 175.224 174.900 0.028 0.000 1.294 328 G CA -0.134 44.968 45.100 0.003 0.000 0.879 328 G HN 0.230 nan 8.290 nan 0.000 0.646 329 T N 0.626 115.173 114.554 -0.012 0.000 2.652 329 T HA -0.135 4.404 4.350 0.315 0.000 0.267 329 T C 2.406 177.136 174.700 0.049 0.000 1.039 329 T CA 2.176 64.286 62.100 0.016 0.000 1.153 329 T CB -0.189 68.651 68.868 -0.048 0.000 0.863 329 T HN 0.497 nan 8.240 nan 0.000 0.428 330 Q N 0.706 120.518 119.800 0.020 0.000 2.187 330 Q HA 0.012 4.541 4.340 0.315 0.000 0.199 330 Q C 2.313 178.324 176.000 0.018 0.000 0.957 330 Q CA 1.057 56.871 55.803 0.018 0.000 0.857 330 Q CB -0.341 28.401 28.738 0.006 0.000 0.929 330 Q HN 0.580 nan 8.270 nan 0.000 0.453 331 E N 1.121 121.332 120.200 0.018 0.000 2.038 331 E HA -0.178 4.361 4.350 0.315 0.000 0.195 331 E C 1.666 178.277 176.600 0.019 0.000 1.000 331 E CA 1.445 57.855 56.400 0.016 0.000 0.803 331 E CB -0.131 29.579 29.700 0.016 0.000 0.750 331 E HN 0.284 nan 8.360 nan 0.000 0.448 332 D N 0.002 120.426 120.400 0.040 0.000 2.123 332 D HA -0.161 4.667 4.640 0.315 0.000 0.196 332 D C 1.826 178.119 176.300 -0.012 0.000 0.992 332 D CA 1.500 55.520 54.000 0.033 0.000 0.833 332 D CB -0.385 40.484 40.800 0.115 0.000 0.954 332 D HN 0.229 nan 8.370 nan 0.000 0.455 333 A N 0.940 123.766 122.820 0.010 0.000 1.898 333 A HA -0.015 4.494 4.320 0.315 0.000 0.216 333 A C 2.319 179.888 177.584 -0.025 0.000 1.181 333 A CA 2.188 54.218 52.037 -0.012 0.000 0.620 333 A CB -0.723 18.284 19.000 0.011 0.000 0.819 333 A HN 0.237 nan 8.150 nan 0.000 0.442 334 A N -0.680 122.134 122.820 -0.010 0.000 1.933 334 A HA -0.048 4.461 4.320 0.315 0.000 0.218 334 A C 2.434 180.011 177.584 -0.011 0.000 1.175 334 A CA 1.993 54.026 52.037 -0.007 0.000 0.628 334 A CB -0.839 18.161 19.000 0.000 0.000 0.814 334 A HN 0.435 nan 8.150 nan 0.000 0.444 335 S N -0.404 115.286 115.700 -0.016 0.000 2.359 335 S HA -0.135 4.524 4.470 0.315 0.000 0.224 335 S C 1.776 176.359 174.600 -0.027 0.000 1.035 335 S CA 1.573 59.767 58.200 -0.011 0.000 1.018 335 S CB -0.369 62.823 63.200 -0.014 0.000 0.876 335 S HN 0.390 nan 8.310 nan 0.000 0.448 336 L N 1.344 122.494 121.223 -0.122 0.000 2.141 336 L HA 0.026 4.555 4.340 0.315 0.000 0.209 336 L C 2.423 179.270 176.870 -0.039 0.000 1.094 336 L CA 1.483 56.187 54.840 -0.227 0.000 0.763 336 L CB -0.416 41.408 42.059 -0.393 0.000 0.908 336 L HN 0.166 nan 8.230 nan 0.000 0.437 337 R N -1.526 118.962 120.500 -0.020 0.000 2.090 337 R HA -0.065 4.464 4.340 0.315 0.000 0.228 337 R C 2.132 178.444 176.300 0.021 0.000 1.110 337 R CA 1.146 57.252 56.100 0.011 0.000 0.973 337 R CB -0.352 29.947 30.300 -0.001 0.000 0.869 337 R HN 0.205 nan 8.270 nan 0.000 0.440 338 V N 0.629 120.554 119.914 0.019 0.000 2.453 338 V HA -0.210 4.099 4.120 0.315 0.000 0.247 338 V C 1.861 177.957 176.094 0.003 0.000 1.048 338 V CA 1.404 63.707 62.300 0.005 0.000 1.049 338 V CB -0.536 31.293 31.823 0.010 0.000 0.672 338 V HN 0.196 nan 8.190 nan 0.000 0.457 339 F N 1.694 121.588 119.950 -0.093 0.000 2.091 339 F HA -0.262 4.454 4.527 0.314 0.000 0.299 339 F C 2.420 178.150 175.800 -0.117 0.000 1.103 339 F CA 2.444 60.382 58.000 -0.103 0.000 1.228 339 F CB -0.499 38.426 39.000 -0.124 0.000 0.984 339 F HN 0.119 nan 8.300 nan 0.000 0.477 340 T N -0.061 114.548 114.554 0.091 0.000 2.867 340 T HA -0.151 4.388 4.350 0.315 0.000 0.268 340 T C 1.683 176.356 174.700 -0.045 0.000 1.057 340 T CA 1.544 63.701 62.100 0.095 0.000 1.136 340 T CB -0.304 68.706 68.868 0.236 0.000 0.874 340 T HN 0.404 nan 8.240 nan 0.000 0.466 341 E N 1.233 121.388 120.200 -0.075 0.000 2.077 341 E HA -0.052 4.486 4.350 0.315 0.000 0.193 341 E C 2.585 179.045 176.600 -0.233 0.000 0.989 341 E CA 0.970 57.304 56.400 -0.110 0.000 0.800 341 E CB -0.209 29.442 29.700 -0.082 0.000 0.746 341 E HN 0.482 nan 8.360 nan 0.000 0.452 342 A N 1.528 124.142 122.820 -0.343 0.000 1.858 342 A HA -0.188 4.321 4.320 0.315 0.000 0.216 342 A C 2.194 179.299 177.584 -0.799 0.000 1.190 342 A CA 1.293 52.959 52.037 -0.619 0.000 0.617 342 A CB -0.361 18.307 19.000 -0.552 0.000 0.827 342 A HN 0.110 nan 8.150 nan 0.000 0.443 343 M N -0.160 119.113 119.600 -0.545 0.000 2.144 343 M HA -0.131 4.537 4.480 0.315 0.000 0.260 343 M C 2.154 178.387 176.300 -0.113 0.000 1.067 343 M CA 2.077 57.206 55.300 -0.284 0.000 1.095 343 M CB -1.899 30.505 32.600 -0.328 0.000 1.365 343 M HN 0.472 nan 8.290 nan 0.000 0.406 344 T N -0.071 114.413 114.554 -0.116 0.000 2.777 344 T HA -0.076 4.463 4.350 0.315 0.000 0.266 344 T C 1.978 176.634 174.700 -0.073 0.000 1.040 344 T CA 0.961 63.038 62.100 -0.038 0.000 1.141 344 T CB -0.143 68.710 68.868 -0.024 0.000 0.868 344 T HN 0.373 nan 8.240 nan 0.000 0.444 345 R N 0.234 120.622 120.500 -0.187 0.000 2.091 345 R HA -0.092 4.437 4.340 0.315 0.000 0.238 345 R C 1.963 178.227 176.300 -0.060 0.000 1.136 345 R CA 1.338 57.337 56.100 -0.169 0.000 0.959 345 R CB -0.427 29.702 30.300 -0.284 0.000 0.856 345 R HN 0.430 nan 8.270 nan 0.000 0.437 346 Y N -0.067 120.195 120.300 -0.064 0.000 2.632 346 Y HA -0.005 4.733 4.550 0.315 0.000 0.301 346 Y C 1.376 177.247 175.900 -0.048 0.000 1.172 346 Y CA 0.203 58.256 58.100 -0.080 0.000 1.328 346 Y CB -0.209 38.233 38.460 -0.029 0.000 1.016 346 Y HN 0.086 nan 8.280 nan 0.000 0.529 347 S N -1.750 114.012 115.700 0.103 0.000 2.709 347 S HA -0.158 4.501 4.470 0.315 0.000 0.267 347 S C 0.274 174.930 174.600 0.094 0.000 1.341 347 S CA 0.452 58.703 58.200 0.084 0.000 1.165 347 S CB -1.616 61.615 63.200 0.052 0.000 1.432 347 S HN 0.596 nan 8.310 nan 0.000 0.678 348 A N 1.710 124.600 122.820 0.117 0.000 3.056 348 A HA 0.661 5.170 4.320 0.315 0.000 0.328 348 A C -2.609 175.122 177.584 0.244 0.000 1.233 348 A CA -1.356 50.780 52.037 0.166 0.000 0.965 348 A CB 0.272 19.417 19.000 0.242 0.000 1.123 348 A HN 0.375 nan 8.150 nan 0.000 0.502 349 P HA 0.270 nan 4.420 nan 0.000 0.275 349 P C -2.761 174.601 177.300 0.103 0.000 1.228 349 P CA -1.348 61.824 63.100 0.121 0.000 0.786 349 P CB 0.373 32.079 31.700 0.011 0.000 0.927 350 P HA 0.066 nan 4.420 nan 0.000 0.276 350 P C 0.655 177.885 177.300 -0.117 0.000 1.230 350 P CA 0.207 63.214 63.100 -0.155 0.000 0.776 350 P CB 1.034 32.672 31.700 -0.104 0.000 0.888 351 G N 3.414 112.128 108.800 -0.142 0.000 2.607 351 G HA2 -0.045 4.103 3.960 0.315 0.000 0.215 351 G HA3 -0.045 4.103 3.960 0.315 0.000 0.215 351 G C -0.096 174.752 174.900 -0.086 0.000 1.275 351 G CA 0.158 45.205 45.100 -0.088 0.000 0.842 351 G HN 0.476 nan 8.290 nan 0.000 0.555 352 D N 2.334 122.677 120.400 -0.096 0.000 2.343 352 D HA 0.327 5.156 4.640 0.315 0.000 0.255 352 D C -2.352 173.897 176.300 -0.085 0.000 1.187 352 D CA -1.102 52.855 54.000 -0.072 0.000 0.875 352 D CB 1.137 41.905 40.800 -0.054 0.000 1.136 352 D HN 0.024 nan 8.370 nan 0.000 0.469 353 P HA 0.070 nan 4.420 nan 0.000 0.264 353 P C -2.208 175.092 177.300 -0.000 0.000 1.193 353 P CA -0.739 62.352 63.100 -0.016 0.000 0.763 353 P CB -0.185 31.513 31.700 -0.004 0.000 0.810 354 P HA 0.082 nan 4.420 nan 0.000 0.272 354 P C -0.935 176.364 177.300 -0.002 0.000 1.230 354 P CA -0.000 63.144 63.100 0.075 0.000 0.788 354 P CB 0.792 32.605 31.700 0.188 0.000 0.949 355 Q N 1.523 121.335 119.800 0.021 0.000 2.263 355 Q HA 0.406 4.935 4.340 0.315 0.000 0.266 355 Q C -2.785 173.219 176.000 0.007 0.000 1.002 355 Q CA -2.199 53.603 55.803 -0.001 0.000 0.790 355 Q CB 2.154 30.903 28.738 0.018 0.000 1.272 355 Q HN 0.220 nan 8.270 nan 0.000 0.435 356 P HA 0.133 nan 4.420 nan 0.000 0.271 356 P C -1.059 176.137 177.300 -0.174 0.000 1.220 356 P CA 0.062 63.095 63.100 -0.111 0.000 0.768 356 P CB 0.799 32.423 31.700 -0.126 0.000 0.848 357 E N 1.925 121.981 120.200 -0.240 0.000 2.277 357 E HA 0.265 4.804 4.350 0.315 0.000 0.266 357 E C -0.551 175.830 176.600 -0.364 0.000 0.901 357 E CA -0.417 55.868 56.400 -0.193 0.000 0.782 357 E CB 1.446 31.123 29.700 -0.038 0.000 1.228 357 E HN 0.435 nan 8.360 nan 0.000 0.424 358 Y N -0.328 120.114 120.300 0.236 0.000 2.641 358 Y HA 0.187 4.926 4.550 0.315 0.000 0.248 358 Y C 0.005 176.148 175.900 0.405 0.000 1.170 358 Y CA -0.460 57.835 58.100 0.326 0.000 1.201 358 Y CB 1.050 39.608 38.460 0.163 0.000 1.232 358 Y HN 0.271 nan 8.280 nan 0.000 0.537 359 D N 0.205 120.766 120.400 0.268 0.000 2.696 359 D HA 0.140 4.969 4.640 0.315 0.000 0.251 359 D C 0.519 176.589 176.300 -0.383 0.000 1.188 359 D CA -0.407 53.612 54.000 0.032 0.000 0.876 359 D CB 1.766 42.588 40.800 0.037 0.000 1.334 359 D HN 0.069 nan 8.370 nan 0.000 0.540 360 L N 4.143 124.814 121.223 -0.920 0.000 2.127 360 L HA -0.007 4.521 4.340 0.315 0.000 0.211 360 L C 1.774 178.316 176.870 -0.547 0.000 1.089 360 L CA 1.992 56.124 54.840 -1.181 0.000 0.757 360 L CB -0.506 40.651 42.059 -1.505 0.000 0.899 360 L HN 0.693 nan 8.230 nan 0.000 0.434 361 E N -0.710 119.277 120.200 -0.354 0.000 2.204 361 E HA -0.200 4.339 4.350 0.315 0.000 0.195 361 E C 1.917 178.418 176.600 -0.166 0.000 0.990 361 E CA 0.981 57.253 56.400 -0.213 0.000 0.821 361 E CB -0.137 29.484 29.700 -0.131 0.000 0.750 361 E HN 0.622 nan 8.360 nan 0.000 0.477 362 L N 0.934 122.059 121.223 -0.163 0.000 2.591 362 L HA 0.187 4.716 4.340 0.315 0.000 0.228 362 L C 0.437 177.246 176.870 -0.102 0.000 1.133 362 L CA -0.113 54.667 54.840 -0.100 0.000 0.880 362 L CB 0.218 42.243 42.059 -0.057 0.000 1.033 362 L HN 0.110 nan 8.230 nan 0.000 0.450 363 I N 0.241 120.718 120.570 -0.154 0.000 2.304 363 I HA 0.118 4.476 4.170 0.315 0.000 0.291 363 I C -0.086 175.971 176.117 -0.100 0.000 1.018 363 I CA 0.017 61.242 61.300 -0.124 0.000 1.260 363 I CB 1.305 39.203 38.000 -0.169 0.000 1.390 363 I HN -0.091 nan 8.210 nan 0.000 0.475 364 T N 4.983 119.501 114.554 -0.060 0.000 2.743 364 T HA 0.345 4.884 4.350 0.315 0.000 0.292 364 T C 0.053 174.736 174.700 -0.027 0.000 0.972 364 T CA -0.542 61.533 62.100 -0.040 0.000 0.967 364 T CB 0.805 69.656 68.868 -0.029 0.000 0.926 364 T HN 0.719 nan 8.240 nan 0.000 0.459 365 S N 1.083 116.769 115.700 -0.024 0.000 2.526 365 S HA 0.411 5.070 4.470 0.315 0.000 0.293 365 S C 0.321 174.923 174.600 0.004 0.000 1.092 365 S CA -0.774 57.416 58.200 -0.016 0.000 0.980 365 S CB 0.690 63.870 63.200 -0.034 0.000 1.048 365 S HN 0.880 nan 8.310 nan 0.000 0.483 366 C N 2.309 121.612 119.300 0.005 0.000 4.114 366 C HA -0.161 4.488 4.460 0.315 0.000 0.300 366 C C 1.341 176.371 174.990 0.067 0.000 1.423 366 C CA 0.710 59.744 59.018 0.027 0.000 2.034 366 C CB -3.330 24.417 27.740 0.011 0.000 1.299 366 C HN 1.575 nan 8.230 nan 0.000 0.727 367 S N -1.950 113.782 115.700 0.053 0.000 3.380 367 S HA -0.190 4.468 4.470 0.315 0.000 0.300 367 S C 0.258 174.908 174.600 0.082 0.000 1.255 367 S CA 1.275 59.510 58.200 0.059 0.000 0.963 367 S CB -0.896 62.353 63.200 0.083 0.000 1.106 367 S HN 1.019 nan 8.310 nan 0.000 0.629 368 S N 1.771 117.523 115.700 0.087 0.000 2.632 368 S HA 0.767 5.426 4.470 0.315 0.000 0.289 368 S C -0.503 174.119 174.600 0.036 0.000 1.115 368 S CA -0.912 57.360 58.200 0.119 0.000 0.889 368 S CB 1.767 65.096 63.200 0.215 0.000 1.116 368 S HN 0.581 nan 8.310 nan 0.000 0.486 369 N N -0.485 118.226 118.700 0.019 0.000 2.329 369 N HA 0.413 5.342 4.740 0.315 0.000 0.282 369 N C -1.477 173.977 175.510 -0.094 0.000 1.198 369 N CA -0.570 52.446 53.050 -0.058 0.000 0.790 369 N CB 1.110 39.549 38.487 -0.080 0.000 1.579 369 N HN 0.315 nan 8.380 nan 0.000 0.475 370 V N 0.614 120.435 119.914 -0.155 0.000 2.614 370 V HA 0.363 4.672 4.120 0.315 0.000 0.291 370 V C 0.538 176.485 176.094 -0.244 0.000 1.049 370 V CA 0.035 62.217 62.300 -0.197 0.000 1.038 370 V CB 0.876 32.578 31.823 -0.202 0.000 0.980 370 V HN 0.835 nan 8.190 nan 0.000 0.481 371 S N 3.051 118.501 115.700 -0.416 0.000 2.627 371 S HA 0.803 5.462 4.470 0.315 0.000 0.283 371 S C -0.989 173.377 174.600 -0.390 0.000 1.127 371 S CA -0.545 57.418 58.200 -0.395 0.000 0.863 371 S CB 2.030 64.976 63.200 -0.423 0.000 1.121 371 S HN 0.443 nan 8.310 nan 0.000 0.479 372 V N 1.841 121.649 119.914 -0.176 0.000 2.667 372 V HA 0.969 5.277 4.120 0.315 0.000 0.308 372 V C 0.448 176.476 176.094 -0.109 0.000 1.048 372 V CA -0.296 61.859 62.300 -0.243 0.000 0.928 372 V CB 0.947 32.534 31.823 -0.393 0.000 1.004 372 V HN 1.102 nan 8.190 nan 0.000 0.444 373 A N 2.537 125.201 122.820 -0.260 0.000 2.525 373 A HA 0.867 5.376 4.320 0.315 0.000 0.291 373 A C -1.081 176.077 177.584 -0.710 0.000 1.268 373 A CA -0.634 51.131 52.037 -0.454 0.000 0.712 373 A CB 1.681 20.259 19.000 -0.704 0.000 1.320 373 A HN 0.864 nan 8.150 nan 0.000 0.456 374 H N 0.082 118.845 119.070 -0.513 0.000 2.690 374 H HA 0.402 5.147 4.556 0.315 0.000 0.368 374 H C -1.039 174.039 175.328 -0.417 0.000 1.150 374 H CA -0.383 55.387 56.048 -0.464 0.000 1.174 374 H CB 1.936 31.380 29.762 -0.531 0.000 1.684 374 H HN 0.904 nan 8.280 nan 0.000 0.538 375 D N 0.619 120.985 120.400 -0.058 0.000 2.496 375 D HA 0.197 5.026 4.640 0.315 0.000 0.283 375 D C 1.362 177.810 176.300 0.247 0.000 1.214 375 D CA -0.353 53.688 54.000 0.067 0.000 1.089 375 D CB 0.030 40.845 40.800 0.026 0.000 1.141 375 D HN 0.443 nan 8.370 nan 0.000 0.580 376 A N -0.432 122.488 122.820 0.167 0.000 1.940 376 A HA -0.132 4.377 4.320 0.315 0.000 0.219 376 A C 1.981 179.638 177.584 0.121 0.000 1.176 376 A CA 2.570 54.681 52.037 0.124 0.000 0.631 376 A CB -1.037 18.001 19.000 0.063 0.000 0.814 376 A HN 0.613 nan 8.150 nan 0.000 0.446 377 S N -2.532 113.232 115.700 0.107 0.000 2.577 377 S HA 0.425 5.084 4.470 0.315 0.000 0.219 377 S C 1.250 175.907 174.600 0.095 0.000 0.962 377 S CA 0.941 59.189 58.200 0.080 0.000 0.921 377 S CB -0.009 63.222 63.200 0.053 0.000 0.789 377 S HN 1.927 nan 8.310 nan 0.000 0.497 378 G N 1.395 110.283 108.800 0.147 0.000 2.157 378 G HA2 -0.290 3.858 3.960 0.315 0.000 0.248 378 G HA3 -0.290 3.858 3.960 0.315 0.000 0.248 378 G C -0.049 174.945 174.900 0.157 0.000 0.979 378 G CA 0.175 45.347 45.100 0.119 0.000 0.650 378 G HN 0.709 nan 8.290 nan 0.000 0.529 379 K N 0.651 121.106 120.400 0.090 0.000 2.382 379 K HA 0.374 4.883 4.320 0.315 0.000 0.275 379 K C 0.824 177.386 176.600 -0.065 0.000 1.009 379 K CA -0.489 55.819 56.287 0.036 0.000 0.970 379 K CB 0.257 32.763 32.500 0.009 0.000 0.934 379 K HN 0.316 nan 8.250 nan 0.000 0.479 380 R N 2.018 122.416 120.500 -0.171 0.000 2.401 380 R HA 0.159 4.688 4.340 0.315 0.000 0.299 380 R C -0.846 175.207 176.300 -0.411 0.000 1.064 380 R CA -0.385 55.427 56.100 -0.481 0.000 1.000 380 R CB 0.891 30.905 30.300 -0.476 0.000 0.973 380 R HN 0.254 nan 8.270 nan 0.000 0.438 381 V N 5.150 124.784 119.914 -0.467 0.000 2.444 381 V HA 0.247 4.556 4.120 0.315 0.000 0.294 381 V C -0.848 175.084 176.094 -0.270 0.000 1.022 381 V CA -0.892 61.248 62.300 -0.267 0.000 0.850 381 V CB 1.084 32.817 31.823 -0.150 0.000 0.992 381 V HN 0.585 nan 8.190 nan 0.000 0.426 382 Y N 5.426 125.718 120.300 -0.013 0.000 2.299 382 Y HA 0.636 5.375 4.550 0.314 0.000 0.326 382 Y C 0.080 176.026 175.900 0.077 0.000 1.164 382 Y CA -0.234 57.847 58.100 -0.032 0.000 1.234 382 Y CB 0.981 39.387 38.460 -0.090 0.000 1.219 382 Y HN 0.732 nan 8.280 nan 0.000 0.497 383 Y N -0.888 119.470 120.300 0.096 0.000 2.670 383 Y HA 0.650 5.388 4.550 0.314 0.000 0.334 383 Y C -1.937 174.023 175.900 0.100 0.000 1.185 383 Y CA -1.986 56.156 58.100 0.071 0.000 1.053 383 Y CB 0.764 39.234 38.460 0.017 0.000 1.298 383 Y HN 0.416 nan 8.280 nan 0.000 0.459 384 L N 2.447 123.779 121.223 0.182 0.000 2.305 384 L HA 0.558 5.087 4.340 0.315 0.000 0.281 384 L C 0.234 177.359 176.870 0.424 0.000 1.085 384 L CA -0.060 54.891 54.840 0.186 0.000 0.813 384 L CB 1.554 43.744 42.059 0.218 0.000 1.157 384 L HN 1.011 nan 8.230 nan 0.000 0.436 385 T N 3.557 118.290 114.554 0.298 0.000 2.669 385 T HA 0.826 5.365 4.350 0.315 0.000 0.283 385 T C -1.148 173.657 174.700 0.174 0.000 1.019 385 T CA -0.621 61.718 62.100 0.398 0.000 1.039 385 T CB 1.768 70.883 68.868 0.412 0.000 1.374 385 T HN 0.807 nan 8.240 nan 0.000 0.523 386 R N 0.301 120.822 120.500 0.034 0.000 2.774 386 R HA 0.398 4.926 4.340 0.315 0.000 0.279 386 R C -1.713 174.376 176.300 -0.353 0.000 1.022 386 R CA -0.984 55.018 56.100 -0.163 0.000 0.855 386 R CB 0.161 30.308 30.300 -0.255 0.000 1.279 386 R HN 0.519 nan 8.270 nan 0.000 0.485 387 D N 2.058 122.266 120.400 -0.320 0.000 2.434 387 D HA 0.059 4.888 4.640 0.315 0.000 0.252 387 D C -1.274 174.655 176.300 -0.619 0.000 1.185 387 D CA -1.366 52.402 54.000 -0.386 0.000 0.886 387 D CB 1.238 41.900 40.800 -0.229 0.000 1.148 387 D HN 0.346 nan 8.370 nan 0.000 0.483 388 P HA -0.047 nan 4.420 nan 0.000 0.242 388 P C 1.177 178.157 177.300 -0.533 0.000 1.197 388 P CA 0.303 62.738 63.100 -1.108 0.000 0.765 388 P CB 0.269 31.274 31.700 -1.157 0.000 0.936 389 T N -0.052 114.297 114.554 -0.342 0.000 2.607 389 T HA -0.135 4.404 4.350 0.315 0.000 0.267 389 T C 1.801 176.427 174.700 -0.123 0.000 1.049 389 T CA 2.404 64.398 62.100 -0.176 0.000 1.162 389 T CB -1.096 67.705 68.868 -0.111 0.000 0.863 389 T HN 0.209 nan 8.240 nan 0.000 0.424 390 T N 2.099 116.582 114.554 -0.119 0.000 2.812 390 T HA -0.023 4.516 4.350 0.315 0.000 0.264 390 T C -0.628 174.030 174.700 -0.070 0.000 1.042 390 T CA 0.988 63.050 62.100 -0.064 0.000 1.140 390 T CB -1.120 67.739 68.868 -0.015 0.000 0.870 390 T HN 0.340 nan 8.240 nan 0.000 0.445 391 P HA 0.000 nan 4.420 nan 0.000 0.215 391 P C 1.579 178.923 177.300 0.074 0.000 1.157 391 P CA 0.885 63.992 63.100 0.012 0.000 0.868 391 P CB -0.202 31.503 31.700 0.007 0.000 0.788 392 L N -1.081 120.141 121.223 -0.002 0.000 2.017 392 L HA -0.188 4.341 4.340 0.315 0.000 0.208 392 L C 2.495 179.409 176.870 0.074 0.000 1.073 392 L CA 1.780 56.648 54.840 0.046 0.000 0.745 392 L CB -1.303 40.739 42.059 -0.028 0.000 0.894 392 L HN -0.034 nan 8.230 nan 0.000 0.432 393 A N 0.164 123.007 122.820 0.038 0.000 1.902 393 A HA -0.201 4.308 4.320 0.315 0.000 0.217 393 A C 2.388 180.038 177.584 0.110 0.000 1.181 393 A CA 1.490 53.566 52.037 0.065 0.000 0.623 393 A CB -0.454 18.559 19.000 0.023 0.000 0.818 393 A HN 0.330 nan 8.150 nan 0.000 0.443 394 R N -0.638 119.897 120.500 0.058 0.000 2.075 394 R HA -0.016 4.512 4.340 0.315 0.000 0.232 394 R C 2.504 178.945 176.300 0.235 0.000 1.126 394 R CA 1.088 57.228 56.100 0.066 0.000 0.963 394 R CB -0.462 29.815 30.300 -0.038 0.000 0.858 394 R HN 0.504 nan 8.270 nan 0.000 0.435 395 A N 1.517 124.505 122.820 0.281 0.000 1.902 395 A HA -0.133 4.376 4.320 0.315 0.000 0.217 395 A C 2.404 180.228 177.584 0.401 0.000 1.181 395 A CA 1.726 54.035 52.037 0.454 0.000 0.623 395 A CB -0.646 18.695 19.000 0.570 0.000 0.818 395 A HN 0.390 nan 8.150 nan 0.000 0.443 396 A N -1.209 121.764 122.820 0.256 0.000 1.883 396 A HA -0.217 4.292 4.320 0.315 0.000 0.217 396 A C 2.104 179.804 177.584 0.194 0.000 1.186 396 A CA 1.527 53.664 52.037 0.167 0.000 0.624 396 A CB -0.942 18.126 19.000 0.113 0.000 0.822 396 A HN 0.875 nan 8.150 nan 0.000 0.444 397 W N 1.098 122.428 121.300 0.049 0.000 2.363 397 W HA -0.145 4.748 4.660 0.388 0.000 0.296 397 W C 1.618 178.154 176.519 0.029 0.000 1.212 397 W CA 1.929 59.285 57.345 0.019 0.000 1.260 397 W CB -0.249 29.206 29.460 -0.007 0.000 1.131 397 W HN 0.582 nan 8.180 nan 0.000 0.530 398 E N -0.650 119.785 120.200 0.390 0.000 2.158 398 E HA -0.126 4.413 4.350 0.315 0.000 0.191 398 E C 2.090 178.799 176.600 0.181 0.000 0.982 398 E CA 1.663 58.261 56.400 0.329 0.000 0.823 398 E CB -0.353 29.604 29.700 0.429 0.000 0.766 398 E HN 0.047 nan 8.360 nan 0.000 0.468 399 T N 1.273 115.935 114.554 0.180 0.000 2.684 399 T HA -0.223 4.315 4.350 0.315 0.000 0.267 399 T C 1.947 176.547 174.700 -0.168 0.000 1.036 399 T CA 1.422 63.565 62.100 0.071 0.000 1.148 399 T CB -0.243 68.679 68.868 0.090 0.000 0.863 399 T HN 0.257 nan 8.240 nan 0.000 0.436 400 A N 1.964 124.652 122.820 -0.219 0.000 1.821 400 A HA -0.045 4.464 4.320 0.315 0.000 0.215 400 A C 2.168 179.339 177.584 -0.689 0.000 1.214 400 A CA 1.124 52.932 52.037 -0.383 0.000 0.608 400 A CB -0.407 18.380 19.000 -0.354 0.000 0.862 400 A HN 0.422 nan 8.150 nan 0.000 0.448 401 R N -0.841 119.337 120.500 -0.537 0.000 2.335 401 R HA 0.134 4.663 4.340 0.315 0.000 0.223 401 R C -0.776 175.441 176.300 -0.139 0.000 0.940 401 R CA 0.322 56.201 56.100 -0.368 0.000 1.086 401 R CB -0.353 29.743 30.300 -0.340 0.000 1.073 401 R HN 0.782 nan 8.270 nan 0.000 0.504 402 H N 0.285 119.383 119.070 0.045 0.000 2.514 402 H HA -0.161 4.372 4.556 -0.037 0.000 0.318 402 H C -0.033 175.354 175.328 0.098 0.000 0.994 402 H CA 0.782 56.881 56.048 0.085 0.000 1.056 402 H CB -1.705 28.089 29.762 0.054 0.000 1.621 402 H HN 0.293 nan 8.280 nan 0.000 0.360 403 T N -1.777 112.898 114.554 0.202 0.000 2.922 403 T HA 0.361 4.900 4.350 0.315 0.000 0.285 403 T C -1.248 173.529 174.700 0.127 0.000 1.005 403 T CA -2.064 60.138 62.100 0.170 0.000 1.061 403 T CB 1.844 70.835 68.868 0.205 0.000 1.007 403 T HN 0.006 nan 8.240 nan 0.000 0.502 404 P HA 0.111 nan 4.420 nan 0.000 0.236 404 P C -0.331 176.960 177.300 -0.015 0.000 1.172 404 P CA 0.174 63.282 63.100 0.014 0.000 0.759 404 P CB -0.020 31.659 31.700 -0.034 0.000 0.843 405 V N 1.335 121.259 119.914 0.016 0.000 2.394 405 V HA 0.216 4.525 4.120 0.315 0.000 0.282 405 V C 0.582 176.677 176.094 0.001 0.000 1.031 405 V CA -0.425 61.866 62.300 -0.015 0.000 0.881 405 V CB 1.348 33.162 31.823 -0.015 0.000 0.982 405 V HN 0.041 nan 8.190 nan 0.000 0.451 406 N N 2.696 121.334 118.700 -0.104 0.000 2.699 406 N HA 0.044 4.973 4.740 0.315 0.000 0.317 406 N C 1.511 176.776 175.510 -0.408 0.000 1.661 406 N CA 0.244 53.127 53.050 -0.277 0.000 0.979 406 N CB 1.319 39.532 38.487 -0.456 0.000 1.329 406 N HN 0.789 nan 8.380 nan 0.000 0.497 407 S N 0.197 115.804 115.700 -0.156 0.000 2.420 407 S HA -0.137 4.522 4.470 0.315 0.000 0.237 407 S C 1.841 176.388 174.600 -0.090 0.000 1.023 407 S CA 0.359 58.495 58.200 -0.107 0.000 0.991 407 S CB -0.516 62.671 63.200 -0.022 0.000 0.792 407 S HN 0.687 nan 8.310 nan 0.000 0.488 408 W N 0.936 122.156 121.300 -0.133 0.000 2.388 408 W HA 0.025 4.868 4.660 0.306 0.000 0.294 408 W C 1.695 178.087 176.519 -0.212 0.000 1.212 408 W CA 0.415 57.630 57.345 -0.216 0.000 1.271 408 W CB -1.025 28.021 29.460 -0.689 0.000 1.126 408 W HN 0.380 nan 8.180 nan 0.000 0.535 409 L N 2.757 123.375 121.223 -1.008 0.000 2.109 409 L HA 0.182 4.711 4.340 0.315 0.000 0.207 409 L C 2.652 179.312 176.870 -0.350 0.000 1.086 409 L CA 2.701 57.011 54.840 -0.884 0.000 0.760 409 L CB -1.235 40.050 42.059 -1.290 0.000 0.910 409 L HN 0.025 nan 8.230 nan 0.000 0.437 410 G N -0.919 107.701 108.800 -0.300 0.000 2.422 410 G HA2 -0.303 3.846 3.960 0.315 0.000 0.218 410 G HA3 -0.303 3.846 3.960 0.315 0.000 0.218 410 G C 1.419 176.271 174.900 -0.080 0.000 1.146 410 G CA 0.986 45.978 45.100 -0.180 0.000 0.769 410 G HN 0.537 nan 8.290 nan 0.000 0.547 411 N N -0.130 118.590 118.700 0.034 0.000 2.244 411 N HA 0.047 4.976 4.740 0.315 0.000 0.183 411 N C 2.125 177.719 175.510 0.140 0.000 1.016 411 N CA 0.368 53.550 53.050 0.220 0.000 0.866 411 N CB -0.083 38.620 38.487 0.360 0.000 0.980 411 N HN 0.270 nan 8.380 nan 0.000 0.430 412 I N 0.721 121.342 120.570 0.085 0.000 2.286 412 I HA -0.254 4.105 4.170 0.315 0.000 0.248 412 I C 1.816 177.931 176.117 -0.003 0.000 1.115 412 I CA 1.095 62.427 61.300 0.052 0.000 1.392 412 I CB -0.141 37.959 38.000 0.167 0.000 1.065 412 I HN 0.183 nan 8.210 nan 0.000 0.418 413 I N -0.026 120.542 120.570 -0.004 0.000 2.193 413 I HA -0.287 4.071 4.170 0.315 0.000 0.240 413 I C 2.595 178.766 176.117 0.090 0.000 1.084 413 I CA 1.383 62.702 61.300 0.032 0.000 1.365 413 I CB -0.214 37.776 38.000 -0.016 0.000 1.064 413 I HN 0.147 nan 8.210 nan 0.000 0.410 414 M N -0.557 119.007 119.600 -0.060 0.000 2.117 414 M HA -0.203 4.466 4.480 0.315 0.000 0.262 414 M C 0.963 177.044 176.300 -0.365 0.000 1.065 414 M CA 2.027 57.205 55.300 -0.203 0.000 1.114 414 M CB -0.255 32.049 32.600 -0.494 0.000 1.361 414 M HN 0.165 nan 8.290 nan 0.000 0.408 415 Y N -0.745 119.499 120.300 -0.093 0.000 2.751 415 Y HA 0.430 5.168 4.550 0.313 0.000 0.289 415 Y C 1.670 177.268 175.900 -0.502 0.000 1.110 415 Y CA -0.336 57.600 58.100 -0.273 0.000 1.251 415 Y CB -0.891 37.365 38.460 -0.339 0.000 1.178 415 Y HN 0.128 nan 8.280 nan 0.000 0.540 416 A N 0.972 123.540 122.820 -0.419 0.000 1.927 416 A HA -0.181 4.328 4.320 0.315 0.000 0.220 416 A C -0.374 176.905 177.584 -0.508 0.000 1.185 416 A CA 1.696 53.471 52.037 -0.436 0.000 0.639 416 A CB -1.378 17.390 19.000 -0.388 0.000 0.820 416 A HN 0.294 nan 8.150 nan 0.000 0.451 417 P HA 0.020 nan 4.420 nan 0.000 0.237 417 P C 0.656 177.632 177.300 -0.540 0.000 1.178 417 P CA 1.244 64.024 63.100 -0.534 0.000 0.766 417 P CB -0.353 31.042 31.700 -0.508 0.000 0.876 418 T N -3.043 111.204 114.554 -0.512 0.000 2.882 418 T HA 0.170 4.709 4.350 0.315 0.000 0.287 418 T C 1.082 175.373 174.700 -0.682 0.000 1.014 418 T CA -0.700 61.089 62.100 -0.519 0.000 1.049 418 T CB 0.645 69.088 68.868 -0.709 0.000 1.001 418 T HN -0.189 nan 8.240 nan 0.000 0.525 419 L N 1.286 122.038 121.223 -0.785 0.000 2.046 419 L HA 0.047 4.575 4.340 0.315 0.000 0.208 419 L C 2.361 178.914 176.870 -0.528 0.000 1.077 419 L CA 1.638 55.942 54.840 -0.894 0.000 0.747 419 L CB -0.830 40.653 42.059 -0.959 0.000 0.896 419 L HN 0.909 nan 8.230 nan 0.000 0.432 420 W N -1.227 119.857 121.300 -0.360 0.000 2.518 420 W HA 0.196 5.042 4.660 0.311 0.000 0.273 420 W C 1.889 178.261 176.519 -0.245 0.000 1.247 420 W CA 0.642 57.813 57.345 -0.291 0.000 1.288 420 W CB -1.175 28.152 29.460 -0.221 0.000 1.107 420 W HN 0.294 nan 8.180 nan 0.000 0.586 421 A N 1.837 124.178 122.820 -0.799 0.000 1.930 421 A HA -0.048 4.461 4.320 0.315 0.000 0.215 421 A C 2.256 179.644 177.584 -0.326 0.000 1.176 421 A CA 1.212 52.903 52.037 -0.576 0.000 0.632 421 A CB -0.651 17.849 19.000 -0.833 0.000 0.819 421 A HN 0.235 nan 8.150 nan 0.000 0.445 422 R N -0.964 119.262 120.500 -0.456 0.000 2.062 422 R HA 0.055 4.584 4.340 0.315 0.000 0.229 422 R C 2.153 178.223 176.300 -0.382 0.000 1.128 422 R CA 1.739 57.573 56.100 -0.445 0.000 0.960 422 R CB -0.306 29.573 30.300 -0.700 0.000 0.855 422 R HN 0.491 nan 8.270 nan 0.000 0.432 423 M N -0.451 118.824 119.600 -0.543 0.000 2.388 423 M HA 0.038 4.707 4.480 0.315 0.000 0.265 423 M C 1.728 177.956 176.300 -0.121 0.000 1.088 423 M CA 1.240 56.317 55.300 -0.371 0.000 1.134 423 M CB 0.294 32.625 32.600 -0.448 0.000 1.384 423 M HN 0.128 nan 8.290 nan 0.000 0.447 424 I N -0.898 119.466 120.570 -0.344 0.000 3.196 424 I HA -0.065 4.294 4.170 0.315 0.000 0.248 424 I C 1.991 177.918 176.117 -0.317 0.000 1.105 424 I CA 0.304 61.146 61.300 -0.764 0.000 1.482 424 I CB -0.200 37.329 38.000 -0.785 0.000 1.400 424 I HN 0.101 nan 8.210 nan 0.000 0.464 425 L N 0.363 121.579 121.223 -0.012 0.000 2.027 425 L HA -0.155 4.374 4.340 0.315 0.000 0.206 425 L C 2.665 179.834 176.870 0.497 0.000 1.074 425 L CA 1.525 56.559 54.840 0.324 0.000 0.745 425 L CB -0.427 41.870 42.059 0.395 0.000 0.898 425 L HN 0.281 nan 8.230 nan 0.000 0.433 426 M N -0.757 119.074 119.600 0.384 0.000 2.067 426 M HA -0.182 4.487 4.480 0.315 0.000 0.260 426 M C 2.381 179.118 176.300 0.727 0.000 1.069 426 M CA 2.060 57.686 55.300 0.543 0.000 1.117 426 M CB -0.724 32.016 32.600 0.232 0.000 1.334 426 M HN 0.223 nan 8.290 nan 0.000 0.407 427 T N -1.103 113.857 114.554 0.677 0.000 2.635 427 T HA -0.269 4.270 4.350 0.315 0.000 0.267 427 T C 1.704 176.683 174.700 0.465 0.000 1.040 427 T CA 2.165 64.661 62.100 0.659 0.000 1.156 427 T CB -0.618 68.657 68.868 0.679 0.000 0.863 427 T HN 0.473 nan 8.240 nan 0.000 0.430 428 H N -0.052 119.162 119.070 0.241 0.000 2.423 428 H HA 0.057 4.797 4.556 0.307 0.000 0.297 428 H C 1.650 176.845 175.328 -0.222 0.000 1.075 428 H CA 1.304 57.368 56.048 0.027 0.000 1.342 428 H CB -0.302 29.349 29.762 -0.185 0.000 1.395 428 H HN 0.366 nan 8.280 nan 0.000 0.530 429 F N -1.592 118.335 119.950 -0.038 0.000 2.387 429 F HA 0.074 4.780 4.527 0.298 0.000 0.294 429 F C 1.696 177.392 175.800 -0.173 0.000 1.093 429 F CA 0.252 58.031 58.000 -0.368 0.000 1.420 429 F CB -0.416 38.100 39.000 -0.807 0.000 1.086 429 F HN 0.114 nan 8.300 nan 0.000 0.531 430 F N -0.314 119.761 119.950 0.209 0.000 2.234 430 F HA -0.179 4.540 4.527 0.320 0.000 0.299 430 F C 2.737 178.573 175.800 0.060 0.000 1.087 430 F CA 1.439 59.557 58.000 0.195 0.000 1.340 430 F CB -0.881 38.318 39.000 0.332 0.000 1.031 430 F HN -0.089 nan 8.300 nan 0.000 0.500 431 S N 0.576 116.371 115.700 0.159 0.000 2.359 431 S HA -0.216 4.443 4.470 0.315 0.000 0.223 431 S C 2.150 176.712 174.600 -0.063 0.000 1.039 431 S CA 1.729 59.940 58.200 0.018 0.000 1.042 431 S CB -0.493 62.698 63.200 -0.015 0.000 0.915 431 S HN 0.346 nan 8.310 nan 0.000 0.439 432 I N 1.173 121.637 120.570 -0.177 0.000 2.394 432 I HA -0.134 4.225 4.170 0.315 0.000 0.251 432 I C 2.183 178.259 176.117 -0.068 0.000 1.136 432 I CA 0.831 62.031 61.300 -0.167 0.000 1.425 432 I CB -0.336 37.498 38.000 -0.278 0.000 1.079 432 I HN 0.329 nan 8.210 nan 0.000 0.425 433 L N 0.208 121.399 121.223 -0.054 0.000 2.046 433 L HA -0.218 4.311 4.340 0.315 0.000 0.208 433 L C 2.552 179.423 176.870 0.002 0.000 1.077 433 L CA 1.352 56.173 54.840 -0.031 0.000 0.747 433 L CB -0.490 41.500 42.059 -0.115 0.000 0.896 433 L HN 0.268 nan 8.230 nan 0.000 0.432 434 L N -0.321 120.916 121.223 0.024 0.000 1.994 434 L HA -0.210 4.318 4.340 0.315 0.000 0.208 434 L C 2.923 179.801 176.870 0.013 0.000 1.071 434 L CA 1.377 56.237 54.840 0.034 0.000 0.745 434 L CB -0.782 41.304 42.059 0.045 0.000 0.892 434 L HN 0.226 nan 8.230 nan 0.000 0.431 435 A N -0.509 122.310 122.820 -0.002 0.000 1.908 435 A HA -0.256 4.253 4.320 0.315 0.000 0.218 435 A C 2.115 179.697 177.584 -0.003 0.000 1.181 435 A CA 1.731 53.764 52.037 -0.007 0.000 0.627 435 A CB -0.501 18.487 19.000 -0.020 0.000 0.818 435 A HN 0.557 nan 8.150 nan 0.000 0.445 436 Q N -1.067 118.732 119.800 -0.001 0.000 2.403 436 Q HA 0.087 4.616 4.340 0.315 0.000 0.203 436 Q C -0.661 175.345 176.000 0.011 0.000 0.932 436 Q CA 0.296 56.102 55.803 0.005 0.000 0.945 436 Q CB 0.145 28.890 28.738 0.011 0.000 1.045 436 Q HN 0.714 nan 8.270 nan 0.000 0.511 437 E N 0.385 120.593 120.200 0.013 0.000 2.476 437 E HA -0.234 4.304 4.350 0.315 0.000 0.251 437 E C -0.084 176.530 176.600 0.022 0.000 1.130 437 E CA 0.085 56.496 56.400 0.019 0.000 0.736 437 E CB -0.772 28.938 29.700 0.016 0.000 1.298 437 E HN 0.403 nan 8.360 nan 0.000 0.400 438 Q N -0.315 119.499 119.800 0.023 0.000 2.222 438 Q HA 0.154 4.683 4.340 0.315 0.000 0.206 438 Q C 1.786 177.801 176.000 0.025 0.000 0.877 438 Q CA -0.053 55.768 55.803 0.030 0.000 0.958 438 Q CB 0.367 29.132 28.738 0.044 0.000 1.075 438 Q HN 0.520 nan 8.270 nan 0.000 0.483 439 L N 0.154 121.390 121.223 0.023 0.000 2.261 439 L HA -0.169 4.360 4.340 0.315 0.000 0.216 439 L C 1.255 178.146 176.870 0.035 0.000 1.114 439 L CA 1.423 56.276 54.840 0.023 0.000 0.777 439 L CB 0.170 42.267 42.059 0.064 0.000 0.910 439 L HN 0.239 nan 8.230 nan 0.000 0.440 440 E N -1.215 119.007 120.200 0.036 0.000 2.562 440 E HA 0.043 4.582 4.350 0.315 0.000 0.214 440 E C 0.229 176.849 176.600 0.033 0.000 0.979 440 E CA -0.157 56.265 56.400 0.037 0.000 1.002 440 E CB 0.697 30.419 29.700 0.037 0.000 1.048 440 E HN 0.127 nan 8.360 nan 0.000 0.488 441 K N 1.926 122.345 120.400 0.033 0.000 2.316 441 K HA 0.336 4.845 4.320 0.315 0.000 0.289 441 K C -0.452 176.168 176.600 0.032 0.000 1.070 441 K CA -0.244 56.063 56.287 0.034 0.000 0.928 441 K CB 0.731 33.255 32.500 0.040 0.000 1.039 441 K HN -0.040 nan 8.250 nan 0.000 0.480 442 A N 5.214 128.050 122.820 0.027 0.000 2.425 442 A HA 0.359 4.868 4.320 0.315 0.000 0.249 442 A C -0.492 177.099 177.584 0.012 0.000 1.084 442 A CA -0.421 51.627 52.037 0.018 0.000 0.781 442 A CB 0.168 19.181 19.000 0.022 0.000 1.019 442 A HN 0.759 nan 8.150 nan 0.000 0.490 443 L N 1.785 122.998 121.223 -0.017 0.000 2.346 443 L HA 0.366 4.895 4.340 0.315 0.000 0.274 443 L C -0.724 176.119 176.870 -0.045 0.000 1.007 443 L CA -1.109 53.707 54.840 -0.041 0.000 0.818 443 L CB 1.678 43.672 42.059 -0.109 0.000 1.284 443 L HN 0.566 nan 8.230 nan 0.000 0.424 444 D N 1.037 121.422 120.400 -0.025 0.000 2.424 444 D HA 0.214 5.043 4.640 0.315 0.000 0.244 444 D C -0.650 175.616 176.300 -0.056 0.000 1.134 444 D CA 0.307 54.306 54.000 -0.001 0.000 0.881 444 D CB 1.167 41.985 40.800 0.031 0.000 1.191 444 D HN 0.423 nan 8.370 nan 0.000 0.445 445 C N 3.327 122.619 119.300 -0.014 0.000 2.599 445 C HA 0.364 5.013 4.460 0.315 0.000 0.354 445 C C -1.076 173.933 174.990 0.032 0.000 1.092 445 C CA -0.681 58.308 59.018 -0.049 0.000 1.280 445 C CB 0.615 28.302 27.740 -0.088 0.000 1.829 445 C HN 0.551 nan 8.230 nan 0.000 0.454 446 Q N 5.599 125.391 119.800 -0.013 0.000 2.390 446 Q HA 0.783 5.312 4.340 0.315 0.000 0.249 446 Q C -0.539 175.453 176.000 -0.014 0.000 0.996 446 Q CA 0.068 55.873 55.803 0.003 0.000 0.899 446 Q CB 0.382 29.110 28.738 -0.016 0.000 1.216 446 Q HN 0.787 nan 8.270 nan 0.000 0.465 447 I N -0.034 120.564 120.570 0.047 0.000 2.841 447 I HA 0.424 4.783 4.170 0.315 0.000 0.298 447 I C -0.993 175.174 176.117 0.084 0.000 1.304 447 I CA -1.345 59.897 61.300 -0.096 0.000 1.019 447 I CB 1.510 39.320 38.000 -0.317 0.000 1.282 447 I HN 0.492 nan 8.210 nan 0.000 0.432 448 Y N 3.424 123.790 120.300 0.111 0.000 3.825 448 Y HA -0.132 4.609 4.550 0.317 0.000 0.221 448 Y C 1.518 177.466 175.900 0.079 0.000 1.195 448 Y CA 1.495 59.660 58.100 0.107 0.000 1.699 448 Y CB -2.097 36.445 38.460 0.136 0.000 1.531 448 Y HN 1.370 nan 8.280 nan 0.000 0.640 449 G N -2.033 106.850 108.800 0.137 0.000 2.179 449 G HA2 0.090 4.239 3.960 0.315 0.000 0.260 449 G HA3 0.090 4.239 3.960 0.315 0.000 0.260 449 G C 0.222 175.118 174.900 -0.006 0.000 0.977 449 G CA 0.263 45.389 45.100 0.043 0.000 0.641 449 G HN 1.631 nan 8.290 nan 0.000 0.533 450 A N -1.548 121.259 122.820 -0.022 0.000 2.469 450 A HA 0.742 5.251 4.320 0.315 0.000 0.299 450 A C -0.020 177.394 177.584 -0.283 0.000 1.098 450 A CA 0.137 52.038 52.037 -0.225 0.000 0.737 450 A CB 1.612 20.342 19.000 -0.449 0.000 1.312 450 A HN 1.635 nan 8.150 nan 0.000 0.414 451 C N 1.612 120.720 119.300 -0.319 0.000 2.239 451 C HA 0.750 5.399 4.460 0.315 0.000 0.325 451 C C -1.090 173.741 174.990 -0.266 0.000 1.231 451 C CA -0.624 58.282 59.018 -0.187 0.000 1.652 451 C CB -1.996 25.696 27.740 -0.080 0.000 2.284 451 C HN 0.569 nan 8.230 nan 0.000 0.499 452 Y N 3.157 123.452 120.300 -0.010 0.000 2.387 452 Y HA 0.403 5.141 4.550 0.313 0.000 0.330 452 Y C 0.886 176.776 175.900 -0.018 0.000 1.133 452 Y CA -0.111 57.982 58.100 -0.011 0.000 1.152 452 Y CB 1.428 39.884 38.460 -0.006 0.000 1.215 452 Y HN 0.588 nan 8.280 nan 0.000 0.466 453 S N 4.340 120.126 115.700 0.144 0.000 2.415 453 S HA 0.446 5.104 4.470 0.315 0.000 0.313 453 S C -0.825 173.816 174.600 0.068 0.000 1.067 453 S CA -0.610 57.638 58.200 0.079 0.000 1.099 453 S CB -0.786 62.446 63.200 0.053 0.000 0.991 453 S HN 0.413 nan 8.310 nan 0.000 0.491 454 I N 4.544 125.132 120.570 0.031 0.000 2.339 454 I HA 0.349 4.708 4.170 0.315 0.000 0.290 454 I C 0.416 176.528 176.117 -0.008 0.000 0.994 454 I CA -0.425 60.876 61.300 0.001 0.000 1.191 454 I CB 1.388 39.358 38.000 -0.050 0.000 1.343 454 I HN 0.604 nan 8.210 nan 0.000 0.458 455 E N 7.858 128.066 120.200 0.012 0.000 2.167 455 E HA 0.204 4.743 4.350 0.315 0.000 0.284 455 E C -1.613 175.011 176.600 0.041 0.000 1.016 455 E CA -1.533 54.882 56.400 0.024 0.000 0.817 455 E CB 1.449 31.169 29.700 0.033 0.000 1.080 455 E HN 0.325 nan 8.360 nan 0.000 0.397 456 P HA -0.172 nan 4.420 nan 0.000 0.218 456 P C 0.927 178.355 177.300 0.213 0.000 1.146 456 P CA 1.098 64.248 63.100 0.083 0.000 0.813 456 P CB 0.234 31.898 31.700 -0.060 0.000 0.778 457 L N -1.108 120.211 121.223 0.161 0.000 2.465 457 L HA -0.069 4.460 4.340 0.315 0.000 0.224 457 L C 1.419 178.362 176.870 0.122 0.000 1.145 457 L CA 0.965 55.913 54.840 0.179 0.000 0.834 457 L CB -0.630 41.504 42.059 0.124 0.000 0.944 457 L HN -0.063 nan 8.230 nan 0.000 0.451 458 D N -0.033 120.424 120.400 0.094 0.000 2.347 458 D HA -0.030 4.799 4.640 0.315 0.000 0.213 458 D C 2.294 178.636 176.300 0.070 0.000 0.985 458 D CA 0.464 54.498 54.000 0.056 0.000 0.879 458 D CB 0.234 41.054 40.800 0.034 0.000 0.919 458 D HN 0.260 nan 8.370 nan 0.000 0.526 459 L N 0.856 122.159 121.223 0.133 0.000 2.042 459 L HA -0.156 4.372 4.340 0.315 0.000 0.210 459 L C -0.522 176.440 176.870 0.154 0.000 1.076 459 L CA 1.399 56.335 54.840 0.159 0.000 0.749 459 L CB -1.272 40.952 42.059 0.275 0.000 0.893 459 L HN 0.065 nan 8.230 nan 0.000 0.432 460 P HA -0.189 nan 4.420 nan 0.000 0.215 460 P C 1.371 178.722 177.300 0.084 0.000 1.157 460 P CA 1.276 64.399 63.100 0.038 0.000 0.868 460 P CB 0.066 31.607 31.700 -0.266 0.000 0.788 461 Q N -0.996 118.802 119.800 -0.003 0.000 2.119 461 Q HA -0.074 4.455 4.340 0.315 0.000 0.201 461 Q C 2.180 178.199 176.000 0.033 0.000 0.972 461 Q CA 1.167 56.968 55.803 -0.002 0.000 0.847 461 Q CB -0.731 27.990 28.738 -0.027 0.000 0.903 461 Q HN 0.260 nan 8.270 nan 0.000 0.433 462 I N 0.029 120.622 120.570 0.038 0.000 2.142 462 I HA -0.267 4.092 4.170 0.315 0.000 0.240 462 I C 2.009 178.146 176.117 0.034 0.000 1.078 462 I CA 1.199 62.505 61.300 0.010 0.000 1.343 462 I CB -0.295 37.706 38.000 0.000 0.000 1.046 462 I HN 0.205 nan 8.210 nan 0.000 0.405 463 I N 0.525 121.163 120.570 0.114 0.000 2.286 463 I HA -0.293 4.066 4.170 0.315 0.000 0.248 463 I C 2.620 178.759 176.117 0.036 0.000 1.115 463 I CA 1.399 62.770 61.300 0.119 0.000 1.392 463 I CB -0.390 37.673 38.000 0.105 0.000 1.065 463 I HN 0.324 nan 8.210 nan 0.000 0.418 464 E N 1.240 121.525 120.200 0.141 0.000 2.106 464 E HA -0.273 4.266 4.350 0.315 0.000 0.192 464 E C 2.355 178.971 176.600 0.028 0.000 0.984 464 E CA 1.054 57.533 56.400 0.130 0.000 0.806 464 E CB 0.061 29.907 29.700 0.242 0.000 0.750 464 E HN 0.346 nan 8.360 nan 0.000 0.458 465 R N 0.313 120.810 120.500 -0.004 0.000 2.062 465 R HA -0.083 4.446 4.340 0.315 0.000 0.231 465 R C 2.505 178.730 176.300 -0.125 0.000 1.136 465 R CA 1.104 57.173 56.100 -0.053 0.000 0.948 465 R CB -0.230 30.034 30.300 -0.060 0.000 0.845 465 R HN 0.209 nan 8.270 nan 0.000 0.430 466 L N -0.546 120.555 121.223 -0.204 0.000 2.056 466 L HA -0.153 4.376 4.340 0.315 0.000 0.207 466 L C 1.788 178.348 176.870 -0.515 0.000 1.078 466 L CA 1.172 55.750 54.840 -0.437 0.000 0.749 466 L CB -0.282 41.383 42.059 -0.657 0.000 0.901 466 L HN 0.447 nan 8.230 nan 0.000 0.433 467 H N -1.639 117.369 119.070 -0.104 0.000 3.241 467 H HA 0.294 5.039 4.556 0.314 0.000 0.260 467 H C 0.910 176.162 175.328 -0.127 0.000 1.084 467 H CA 0.726 56.702 56.048 -0.120 0.000 1.203 467 H CB 1.007 30.665 29.762 -0.174 0.000 1.524 467 H HN 0.286 nan 8.280 nan 0.000 0.521 468 G N 1.084 109.870 108.800 -0.023 0.000 2.781 468 G HA2 -0.233 3.916 3.960 0.315 0.000 0.683 468 G HA3 -0.233 3.916 3.960 0.315 0.000 0.683 468 G C 0.686 175.550 174.900 -0.060 0.000 1.390 468 G CA -0.142 44.950 45.100 -0.015 0.000 0.850 468 G HN 0.213 nan 8.290 nan 0.000 0.557 469 L N 1.031 122.290 121.223 0.061 0.000 2.191 469 L HA -0.100 4.428 4.340 0.315 0.000 0.212 469 L C 3.218 180.137 176.870 0.081 0.000 1.103 469 L CA 2.206 57.165 54.840 0.198 0.000 0.769 469 L CB -0.478 41.740 42.059 0.265 0.000 0.908 469 L HN 0.960 nan 8.230 nan 0.000 0.438 470 S N -0.029 115.671 115.700 0.001 0.000 2.465 470 S HA -0.176 4.482 4.470 0.315 0.000 0.241 470 S C 1.980 176.515 174.600 -0.110 0.000 1.000 470 S CA 0.871 59.059 58.200 -0.021 0.000 0.964 470 S CB -0.351 62.829 63.200 -0.035 0.000 0.763 470 S HN 0.376 nan 8.310 nan 0.000 0.512 471 A N 0.260 122.918 122.820 -0.270 0.000 2.168 471 A HA 0.323 4.832 4.320 0.315 0.000 0.215 471 A C 1.308 178.667 177.584 -0.375 0.000 1.152 471 A CA 0.465 52.259 52.037 -0.405 0.000 0.716 471 A CB -0.689 17.992 19.000 -0.533 0.000 0.794 471 A HN 0.590 nan 8.150 nan 0.000 0.465 472 F N -1.374 118.589 119.950 0.022 0.000 2.727 472 F HA 0.263 4.978 4.527 0.313 0.000 0.302 472 F C 1.938 177.780 175.800 0.071 0.000 1.097 472 F CA 0.607 58.642 58.000 0.058 0.000 1.330 472 F CB 0.265 39.328 39.000 0.104 0.000 1.084 472 F HN 0.203 nan 8.300 nan 0.000 0.578 473 S N -0.570 115.230 115.700 0.167 0.000 2.787 473 S HA 0.326 4.984 4.470 0.315 0.000 0.255 473 S C 0.240 174.924 174.600 0.140 0.000 1.051 473 S CA -0.205 58.087 58.200 0.153 0.000 1.124 473 S CB -0.029 63.251 63.200 0.134 0.000 1.104 473 S HN 0.019 nan 8.310 nan 0.000 0.623 474 L N 3.675 124.909 121.223 0.019 0.000 2.455 474 L HA 0.351 4.880 4.340 0.315 0.000 0.272 474 L C 0.389 177.221 176.870 -0.064 0.000 1.174 474 L CA 0.119 54.877 54.840 -0.136 0.000 0.869 474 L CB 0.190 42.014 42.059 -0.392 0.000 1.130 474 L HN 0.592 nan 8.230 nan 0.000 0.474 475 H N -1.167 117.749 119.070 -0.256 0.000 2.942 475 H HA 0.452 5.197 4.556 0.314 0.000 0.316 475 H C -0.186 175.044 175.328 -0.163 0.000 1.323 475 H CA -0.961 55.008 56.048 -0.132 0.000 1.144 475 H CB 1.210 30.985 29.762 0.020 0.000 1.866 475 H HN 0.385 nan 8.280 nan 0.000 0.545 476 S N -0.641 115.065 115.700 0.010 0.000 3.697 476 S HA -0.232 4.427 4.470 0.315 0.000 0.388 476 S C -0.710 173.892 174.600 0.004 0.000 0.941 476 S CA 0.359 58.565 58.200 0.010 0.000 1.247 476 S CB -2.488 60.640 63.200 -0.120 0.000 0.904 476 S HN 0.514 nan 8.310 nan 0.000 0.518 477 Y N 1.924 122.259 120.300 0.059 0.000 2.357 477 Y HA 0.313 5.053 4.550 0.316 0.000 0.340 477 Y C 1.407 177.353 175.900 0.077 0.000 1.260 477 Y CA 0.421 58.565 58.100 0.073 0.000 1.425 477 Y CB 0.400 38.901 38.460 0.068 0.000 1.326 477 Y HN 0.539 nan 8.280 nan 0.000 0.580 478 S N 2.986 118.827 115.700 0.235 0.000 2.579 478 S HA 0.073 4.732 4.470 0.315 0.000 0.275 478 S C -1.710 172.967 174.600 0.128 0.000 1.345 478 S CA -1.065 57.217 58.200 0.136 0.000 1.031 478 S CB 1.023 64.276 63.200 0.088 0.000 0.892 478 S HN 0.525 nan 8.310 nan 0.000 0.529 479 P HA -0.005 nan 4.420 nan 0.000 0.217 479 P C 1.657 178.991 177.300 0.058 0.000 1.150 479 P CA 1.762 64.904 63.100 0.071 0.000 0.832 479 P CB -0.647 31.086 31.700 0.056 0.000 0.787 480 G N 0.341 109.170 108.800 0.049 0.000 2.418 480 G HA2 -0.272 3.877 3.960 0.315 0.000 0.217 480 G HA3 -0.272 3.877 3.960 0.315 0.000 0.217 480 G C 1.702 176.623 174.900 0.036 0.000 1.158 480 G CA 0.910 46.029 45.100 0.032 0.000 0.771 480 G HN 0.276 nan 8.290 nan 0.000 0.545 481 E N 0.761 121.001 120.200 0.065 0.000 2.051 481 E HA -0.064 4.475 4.350 0.315 0.000 0.192 481 E C 2.431 179.068 176.600 0.062 0.000 0.991 481 E CA 0.883 57.333 56.400 0.084 0.000 0.799 481 E CB -0.431 29.374 29.700 0.175 0.000 0.748 481 E HN 0.492 nan 8.360 nan 0.000 0.449 482 I N 0.735 121.348 120.570 0.072 0.000 2.226 482 I HA -0.280 4.079 4.170 0.315 0.000 0.245 482 I C 1.912 178.046 176.117 0.030 0.000 1.100 482 I CA 1.076 62.404 61.300 0.045 0.000 1.374 482 I CB -0.444 37.599 38.000 0.071 0.000 1.057 482 I HN 0.153 nan 8.210 nan 0.000 0.413 483 N N 0.847 119.566 118.700 0.031 0.000 2.069 483 N HA -0.226 4.703 4.740 0.315 0.000 0.191 483 N C 1.875 177.385 175.510 0.001 0.000 1.031 483 N CA 1.279 54.341 53.050 0.019 0.000 0.852 483 N CB -0.499 37.999 38.487 0.019 0.000 1.018 483 N HN 0.329 nan 8.380 nan 0.000 0.423 484 R N 0.882 121.377 120.500 -0.009 0.000 2.083 484 R HA -0.065 4.464 4.340 0.315 0.000 0.237 484 R C 1.850 178.114 176.300 -0.060 0.000 1.137 484 R CA 1.182 57.258 56.100 -0.039 0.000 0.951 484 R CB -0.251 30.017 30.300 -0.053 0.000 0.851 484 R HN -0.014 nan 8.270 nan 0.000 0.434 485 V N 1.046 120.931 119.914 -0.047 0.000 2.261 485 V HA -0.219 4.090 4.120 0.315 0.000 0.246 485 V C 2.523 178.603 176.094 -0.024 0.000 1.047 485 V CA 2.002 64.269 62.300 -0.055 0.000 1.015 485 V CB -0.897 30.920 31.823 -0.011 0.000 0.642 485 V HN 0.593 nan 8.190 nan 0.000 0.446 486 A N -0.722 122.101 122.820 0.004 0.000 1.902 486 A HA -0.250 4.259 4.320 0.315 0.000 0.217 486 A C 2.559 180.153 177.584 0.018 0.000 1.181 486 A CA 2.342 54.395 52.037 0.027 0.000 0.623 486 A CB -0.834 18.188 19.000 0.036 0.000 0.818 486 A HN 0.478 nan 8.150 nan 0.000 0.443 487 S N -1.356 114.345 115.700 0.002 0.000 2.383 487 S HA -0.194 4.465 4.470 0.315 0.000 0.227 487 S C 2.069 176.662 174.600 -0.012 0.000 1.026 487 S CA 1.481 59.679 58.200 -0.003 0.000 0.981 487 S CB -0.891 62.303 63.200 -0.009 0.000 0.818 487 S HN 0.769 nan 8.310 nan 0.000 0.472 488 C N 1.295 120.575 119.300 -0.034 0.000 2.429 488 C HA 0.068 4.717 4.460 0.315 0.000 0.277 488 C C 2.459 177.434 174.990 -0.025 0.000 1.262 488 C CA 0.769 59.756 59.018 -0.052 0.000 1.733 488 C CB -1.716 25.957 27.740 -0.112 0.000 2.010 488 C HN 0.670 nan 8.230 nan 0.000 0.483 489 L N 0.553 121.775 121.223 -0.002 0.000 2.012 489 L HA -0.143 4.386 4.340 0.315 0.000 0.210 489 L C 3.082 179.978 176.870 0.045 0.000 1.073 489 L CA 1.884 56.749 54.840 0.041 0.000 0.748 489 L CB -0.823 41.292 42.059 0.094 0.000 0.891 489 L HN 0.346 nan 8.230 nan 0.000 0.431 490 R N 0.396 120.917 120.500 0.035 0.000 2.083 490 R HA -0.237 4.292 4.340 0.315 0.000 0.237 490 R C 2.337 178.650 176.300 0.021 0.000 1.137 490 R CA 1.777 57.894 56.100 0.028 0.000 0.951 490 R CB -0.444 29.869 30.300 0.021 0.000 0.851 490 R HN 0.303 nan 8.270 nan 0.000 0.434 491 K N 1.055 121.463 120.400 0.012 0.000 2.218 491 K HA -0.143 4.366 4.320 0.315 0.000 0.205 491 K C 1.600 178.211 176.600 0.019 0.000 1.046 491 K CA 1.285 57.579 56.287 0.011 0.000 0.933 491 K CB 0.050 32.550 32.500 0.001 0.000 0.728 491 K HN 0.189 nan 8.250 nan 0.000 0.454 492 L N -0.853 120.384 121.223 0.022 0.000 2.616 492 L HA 0.226 4.755 4.340 0.315 0.000 0.229 492 L C 0.902 177.794 176.870 0.036 0.000 1.110 492 L CA 0.293 55.151 54.840 0.030 0.000 0.884 492 L CB 0.673 42.747 42.059 0.025 0.000 1.115 492 L HN 0.487 nan 8.230 nan 0.000 0.481 493 G N 0.917 109.738 108.800 0.035 0.000 2.160 493 G HA2 -0.228 3.921 3.960 0.315 0.000 0.244 493 G HA3 -0.228 3.921 3.960 0.315 0.000 0.244 493 G C 0.036 174.964 174.900 0.047 0.000 1.022 493 G CA 0.105 45.224 45.100 0.033 0.000 0.741 493 G HN 0.099 nan 8.290 nan 0.000 0.508 494 V N 0.875 120.836 119.914 0.079 0.000 2.509 494 V HA 0.470 4.779 4.120 0.315 0.000 0.284 494 V C -1.224 174.970 176.094 0.167 0.000 1.047 494 V CA -1.669 60.721 62.300 0.150 0.000 0.952 494 V CB 1.493 33.436 31.823 0.201 0.000 0.988 494 V HN 0.140 nan 8.190 nan 0.000 0.469 495 P HA 0.149 nan 4.420 nan 0.000 0.267 495 P C -2.549 174.833 177.300 0.138 0.000 1.201 495 P CA -0.708 62.379 63.100 -0.023 0.000 0.775 495 P CB -0.233 31.243 31.700 -0.373 0.000 0.854 496 P HA 0.056 nan 4.420 nan 0.000 0.271 496 P C 0.962 178.428 177.300 0.277 0.000 1.244 496 P CA 0.005 63.193 63.100 0.147 0.000 0.793 496 P CB 0.337 32.078 31.700 0.070 0.000 0.984 497 L N 0.357 121.763 121.223 0.304 0.000 2.131 497 L HA -0.196 4.333 4.340 0.315 0.000 0.210 497 L C 2.617 179.683 176.870 0.327 0.000 1.092 497 L CA 1.402 56.476 54.840 0.390 0.000 0.759 497 L CB -0.684 41.503 42.059 0.214 0.000 0.903 497 L HN 0.447 nan 8.230 nan 0.000 0.435 498 R N -0.097 120.519 120.500 0.192 0.000 2.096 498 R HA -0.111 4.418 4.340 0.315 0.000 0.235 498 R C 1.958 178.328 176.300 0.117 0.000 1.127 498 R CA 1.575 57.765 56.100 0.150 0.000 0.968 498 R CB -1.255 29.097 30.300 0.087 0.000 0.861 498 R HN 0.213 nan 8.270 nan 0.000 0.440 499 V N 0.510 120.423 119.914 -0.001 0.000 2.407 499 V HA -0.204 4.105 4.120 0.315 0.000 0.248 499 V C 2.002 178.027 176.094 -0.115 0.000 1.055 499 V CA 1.919 64.121 62.300 -0.163 0.000 1.049 499 V CB -0.734 30.843 31.823 -0.410 0.000 0.662 499 V HN 0.357 nan 8.190 nan 0.000 0.455 500 W N 0.050 121.447 121.300 0.162 0.000 2.418 500 W HA -0.037 4.807 4.660 0.308 0.000 0.292 500 W C 2.745 179.450 176.519 0.310 0.000 1.213 500 W CA 1.083 58.560 57.345 0.221 0.000 1.283 500 W CB -0.224 29.362 29.460 0.211 0.000 1.119 500 W HN 0.042 nan 8.180 nan 0.000 0.542 501 R N -0.255 120.558 120.500 0.522 0.000 2.096 501 R HA -0.217 4.312 4.340 0.315 0.000 0.235 501 R C 2.028 178.452 176.300 0.206 0.000 1.127 501 R CA 2.099 58.460 56.100 0.435 0.000 0.968 501 R CB -0.616 29.912 30.300 0.380 0.000 0.861 501 R HN 0.273 nan 8.270 nan 0.000 0.440 502 H N -0.013 119.117 119.070 0.100 0.000 2.333 502 H HA 0.040 4.784 4.556 0.314 0.000 0.302 502 H C 1.980 177.305 175.328 -0.005 0.000 1.075 502 H CA 1.882 57.941 56.048 0.017 0.000 1.348 502 H CB 0.215 29.971 29.762 -0.011 0.000 1.393 502 H HN 0.136 nan 8.280 nan 0.000 0.509 503 R N 0.040 120.636 120.500 0.160 0.000 2.096 503 R HA -0.091 4.438 4.340 0.315 0.000 0.235 503 R C 2.539 178.849 176.300 0.018 0.000 1.127 503 R CA 0.931 57.086 56.100 0.091 0.000 0.968 503 R CB -0.301 30.066 30.300 0.112 0.000 0.861 503 R HN 0.367 nan 8.270 nan 0.000 0.440 504 A N 1.634 124.496 122.820 0.070 0.000 1.883 504 A HA -0.199 4.310 4.320 0.315 0.000 0.217 504 A C 2.106 179.487 177.584 -0.338 0.000 1.186 504 A CA 1.378 53.354 52.037 -0.101 0.000 0.624 504 A CB -0.425 18.561 19.000 -0.024 0.000 0.822 504 A HN 0.241 nan 8.150 nan 0.000 0.444 505 R N -0.501 119.825 120.500 -0.290 0.000 2.127 505 R HA -0.119 4.410 4.340 0.315 0.000 0.238 505 R C 2.591 178.724 176.300 -0.279 0.000 1.134 505 R CA 1.463 57.379 56.100 -0.308 0.000 0.975 505 R CB -0.411 29.714 30.300 -0.292 0.000 0.865 505 R HN 0.589 nan 8.270 nan 0.000 0.447 506 S N 0.292 115.842 115.700 -0.251 0.000 2.345 506 S HA -0.078 4.581 4.470 0.315 0.000 0.219 506 S C 2.064 176.548 174.600 -0.194 0.000 1.031 506 S CA 1.080 59.166 58.200 -0.190 0.000 0.984 506 S CB -0.119 63.004 63.200 -0.130 0.000 0.874 506 S HN 0.108 nan 8.310 nan 0.000 0.451 507 V N 2.878 122.653 119.914 -0.232 0.000 2.392 507 V HA -0.181 4.128 4.120 0.315 0.000 0.249 507 V C 2.736 178.604 176.094 -0.376 0.000 1.059 507 V CA 2.310 64.446 62.300 -0.272 0.000 1.051 507 V CB -0.944 30.677 31.823 -0.337 0.000 0.658 507 V HN 0.515 nan 8.190 nan 0.000 0.455 508 R N 0.466 120.660 120.500 -0.511 0.000 2.070 508 R HA -0.177 4.352 4.340 0.315 0.000 0.233 508 R C 2.329 178.504 176.300 -0.208 0.000 1.137 508 R CA 1.860 57.708 56.100 -0.420 0.000 0.945 508 R CB -0.537 29.537 30.300 -0.376 0.000 0.845 508 R HN 0.453 nan 8.270 nan 0.000 0.430 509 A N 0.845 123.557 122.820 -0.181 0.000 1.933 509 A HA -0.164 4.345 4.320 0.315 0.000 0.218 509 A C 2.211 179.745 177.584 -0.083 0.000 1.175 509 A CA 1.521 53.488 52.037 -0.117 0.000 0.628 509 A CB -0.440 18.492 19.000 -0.114 0.000 0.814 509 A HN 0.373 nan 8.150 nan 0.000 0.444 510 R N -0.606 119.841 120.500 -0.087 0.000 2.081 510 R HA -0.027 4.502 4.340 0.315 0.000 0.235 510 R C 2.053 178.341 176.300 -0.020 0.000 1.131 510 R CA 1.513 57.585 56.100 -0.047 0.000 0.960 510 R CB -0.454 29.821 30.300 -0.042 0.000 0.856 510 R HN 0.548 nan 8.270 nan 0.000 0.436 511 L N 0.154 121.362 121.223 -0.025 0.000 2.017 511 L HA -0.196 4.333 4.340 0.315 0.000 0.208 511 L C 2.256 179.137 176.870 0.020 0.000 1.073 511 L CA 1.233 56.089 54.840 0.027 0.000 0.745 511 L CB -0.435 41.647 42.059 0.039 0.000 0.894 511 L HN 0.220 nan 8.230 nan 0.000 0.432 512 L N -0.418 120.799 121.223 -0.010 0.000 2.046 512 L HA -0.217 4.312 4.340 0.315 0.000 0.208 512 L C 2.922 179.789 176.870 -0.005 0.000 1.077 512 L CA 1.596 56.431 54.840 -0.008 0.000 0.747 512 L CB -0.665 41.376 42.059 -0.032 0.000 0.896 512 L HN 0.413 nan 8.230 nan 0.000 0.432 513 S N -0.591 115.101 115.700 -0.012 0.000 2.382 513 S HA -0.249 4.410 4.470 0.315 0.000 0.228 513 S C 1.855 176.457 174.600 0.003 0.000 1.027 513 S CA 1.039 59.233 58.200 -0.009 0.000 0.991 513 S CB -0.390 62.801 63.200 -0.016 0.000 0.823 513 S HN 0.493 nan 8.310 nan 0.000 0.469 514 Q N 1.181 120.988 119.800 0.013 0.000 2.364 514 Q HA 0.216 4.745 4.340 0.315 0.000 0.207 514 Q C 1.450 177.465 176.000 0.025 0.000 0.970 514 Q CA 0.322 56.139 55.803 0.022 0.000 0.888 514 Q CB -0.650 28.110 28.738 0.036 0.000 0.951 514 Q HN 0.786 nan 8.270 nan 0.000 0.469 515 G N -0.073 108.741 108.800 0.024 0.000 2.692 515 G HA2 -0.185 3.964 3.960 0.315 0.000 0.248 515 G HA3 -0.185 3.964 3.960 0.315 0.000 0.248 515 G C 0.468 175.389 174.900 0.035 0.000 1.340 515 G CA -0.232 44.883 45.100 0.025 0.000 0.896 515 G HN 0.775 nan 8.290 nan 0.000 0.570 516 G N -1.151 107.667 108.800 0.031 0.000 2.574 516 G HA2 -0.236 3.912 3.960 0.315 0.000 0.286 516 G HA3 -0.236 3.912 3.960 0.315 0.000 0.286 516 G C 1.186 176.111 174.900 0.041 0.000 1.212 516 G CA 1.381 46.501 45.100 0.033 0.000 0.979 516 G HN 1.436 nan 8.290 nan 0.000 0.557 517 R N 0.596 121.124 120.500 0.048 0.000 2.119 517 R HA 0.210 4.739 4.340 0.315 0.000 0.222 517 R C 3.109 179.462 176.300 0.089 0.000 1.088 517 R CA 1.589 57.723 56.100 0.056 0.000 0.984 517 R CB -0.652 29.683 30.300 0.057 0.000 0.884 517 R HN 0.682 nan 8.270 nan 0.000 0.447 518 A N 1.845 124.726 122.820 0.101 0.000 1.908 518 A HA -0.139 4.369 4.320 0.315 0.000 0.218 518 A C 2.440 180.089 177.584 0.109 0.000 1.181 518 A CA 1.845 53.964 52.037 0.136 0.000 0.627 518 A CB -0.572 18.498 19.000 0.117 0.000 0.818 518 A HN 0.348 nan 8.150 nan 0.000 0.445 519 A N -1.000 121.865 122.820 0.074 0.000 1.883 519 A HA -0.118 4.391 4.320 0.315 0.000 0.217 519 A C 2.302 179.931 177.584 0.075 0.000 1.186 519 A CA 2.383 54.455 52.037 0.057 0.000 0.624 519 A CB -1.412 17.612 19.000 0.040 0.000 0.822 519 A HN 0.445 nan 8.150 nan 0.000 0.444 520 T N -0.780 113.822 114.554 0.080 0.000 2.759 520 T HA -0.213 4.326 4.350 0.315 0.000 0.269 520 T C 1.870 176.636 174.700 0.109 0.000 1.042 520 T CA 1.581 63.743 62.100 0.102 0.000 1.140 520 T CB -0.727 68.146 68.868 0.008 0.000 0.864 520 T HN 0.578 nan 8.240 nan 0.000 0.455 521 C N 1.243 120.594 119.300 0.084 0.000 2.429 521 C HA 0.055 4.704 4.460 0.315 0.000 0.277 521 C C 3.115 178.157 174.990 0.088 0.000 1.262 521 C CA 0.478 59.526 59.018 0.051 0.000 1.733 521 C CB -1.501 26.302 27.740 0.104 0.000 2.010 521 C HN 0.735 nan 8.230 nan 0.000 0.483 522 G N -0.026 108.848 108.800 0.123 0.000 2.418 522 G HA2 -0.252 3.897 3.960 0.315 0.000 0.217 522 G HA3 -0.252 3.897 3.960 0.315 0.000 0.217 522 G C 1.667 176.627 174.900 0.100 0.000 1.158 522 G CA 1.012 46.199 45.100 0.146 0.000 0.771 522 G HN 0.628 nan 8.290 nan 0.000 0.545 523 K N -0.964 119.468 120.400 0.053 0.000 2.057 523 K HA -0.050 4.459 4.320 0.315 0.000 0.206 523 K C 2.126 178.620 176.600 -0.177 0.000 1.050 523 K CA 1.019 57.273 56.287 -0.054 0.000 0.935 523 K CB -0.199 32.274 32.500 -0.046 0.000 0.715 523 K HN 0.404 nan 8.250 nan 0.000 0.439 524 Y N 0.473 120.636 120.300 -0.229 0.000 2.301 524 Y HA 0.069 4.807 4.550 0.314 0.000 0.295 524 Y C 1.897 177.615 175.900 -0.303 0.000 1.126 524 Y CA 0.599 58.417 58.100 -0.469 0.000 1.154 524 Y CB 0.081 38.007 38.460 -0.890 0.000 1.075 524 Y HN -0.082 nan 8.280 nan 0.000 0.534 525 L N -1.680 119.482 121.223 -0.100 0.000 2.478 525 L HA -0.060 4.469 4.340 0.315 0.000 0.223 525 L C 0.290 176.891 176.870 -0.449 0.000 1.140 525 L CA 1.111 55.799 54.840 -0.253 0.000 0.842 525 L CB -0.209 41.481 42.059 -0.614 0.000 0.953 525 L HN 0.185 nan 8.230 nan 0.000 0.452 526 F N -2.109 117.839 119.950 -0.004 0.000 2.817 526 F HA 0.194 4.909 4.527 0.312 0.000 0.319 526 F C 1.419 176.918 175.800 -0.501 0.000 1.136 526 F CA -0.448 57.327 58.000 -0.376 0.000 1.177 526 F CB -0.322 38.460 39.000 -0.363 0.000 1.088 526 F HN -0.126 nan 8.300 nan 0.000 0.520 527 N N 0.836 119.482 118.700 -0.091 0.000 2.573 527 N HA -0.141 4.788 4.740 0.315 0.000 0.187 527 N C 1.787 177.277 175.510 -0.034 0.000 1.107 527 N CA 1.203 54.201 53.050 -0.088 0.000 0.918 527 N CB -0.077 38.369 38.487 -0.068 0.000 0.966 527 N HN 0.541 nan 8.380 nan 0.000 0.448 528 W N -1.217 120.123 121.300 0.066 0.000 2.576 528 W HA 0.310 5.157 4.660 0.312 0.000 0.270 528 W C 1.120 177.690 176.519 0.085 0.000 1.255 528 W CA 0.487 57.876 57.345 0.072 0.000 1.314 528 W CB -0.719 28.795 29.460 0.089 0.000 1.101 528 W HN 0.032 nan 8.180 nan 0.000 0.595 529 A N 1.360 123.738 122.820 -0.737 0.000 2.238 529 A HA 0.320 4.829 4.320 0.315 0.000 0.208 529 A C 0.581 178.002 177.584 -0.272 0.000 1.177 529 A CA 0.419 52.056 52.037 -0.668 0.000 0.804 529 A CB -0.492 17.790 19.000 -1.196 0.000 0.823 529 A HN 0.006 nan 8.150 nan 0.000 0.482 530 V N 1.404 121.200 119.914 -0.196 0.000 2.513 530 V HA 0.135 4.444 4.120 0.315 0.000 0.299 530 V C 1.300 177.357 176.094 -0.063 0.000 1.035 530 V CA -0.619 61.605 62.300 -0.128 0.000 0.889 530 V CB 1.812 33.553 31.823 -0.137 0.000 0.988 530 V HN 0.650 nan 8.190 nan 0.000 0.440 531 K N 2.097 122.466 120.400 -0.050 0.000 1.973 531 K HA -0.074 4.434 4.320 0.315 0.000 0.212 531 K C 0.539 177.116 176.600 -0.038 0.000 1.047 531 K CA 1.335 57.604 56.287 -0.031 0.000 0.937 531 K CB -0.514 31.970 32.500 -0.027 0.000 0.721 531 K HN 0.557 nan 8.250 nan 0.000 0.440 532 T N 3.433 117.959 114.554 -0.047 0.000 2.747 532 T HA 0.182 4.721 4.350 0.315 0.000 0.301 532 T C -0.309 174.357 174.700 -0.057 0.000 0.952 532 T CA -0.584 61.488 62.100 -0.047 0.000 0.983 532 T CB 0.913 69.754 68.868 -0.044 0.000 0.930 532 T HN 0.074 nan 8.240 nan 0.000 0.494 533 K N 3.247 123.614 120.400 -0.056 0.000 2.350 533 K HA 0.266 4.775 4.320 0.315 0.000 0.279 533 K C 0.125 176.679 176.600 -0.075 0.000 1.027 533 K CA -0.613 55.635 56.287 -0.065 0.000 0.969 533 K CB 0.802 33.268 32.500 -0.056 0.000 0.954 533 K HN 0.316 nan 8.250 nan 0.000 0.474 534 L N 1.738 122.901 121.223 -0.100 0.000 2.466 534 L HA 0.202 4.731 4.340 0.315 0.000 0.257 534 L C 0.915 177.706 176.870 -0.132 0.000 1.189 534 L CA 0.296 55.066 54.840 -0.116 0.000 0.813 534 L CB 0.085 42.055 42.059 -0.149 0.000 1.118 534 L HN 0.422 nan 8.230 nan 0.000 0.471 535 K N 1.882 122.209 120.400 -0.122 0.000 2.276 535 K HA 0.385 4.894 4.320 0.315 0.000 0.285 535 K C -1.246 175.247 176.600 -0.178 0.000 1.062 535 K CA -0.350 55.871 56.287 -0.109 0.000 0.918 535 K CB 0.332 32.796 32.500 -0.061 0.000 1.055 535 K HN 0.469 nan 8.250 nan 0.000 0.477 536 L N 5.478 126.590 121.223 -0.186 0.000 2.259 536 L HA 0.230 4.759 4.340 0.315 0.000 0.288 536 L C 0.416 177.279 176.870 -0.011 0.000 1.051 536 L CA -0.653 54.014 54.840 -0.288 0.000 0.824 536 L CB 0.961 42.843 42.059 -0.296 0.000 1.206 536 L HN 0.758 nan 8.230 nan 0.000 0.429 537 T N 0.380 114.982 114.554 0.080 0.000 2.952 537 T HA 0.559 5.098 4.350 0.315 0.000 0.286 537 T C -2.631 172.197 174.700 0.214 0.000 1.024 537 T CA -2.446 59.734 62.100 0.133 0.000 1.029 537 T CB 1.531 70.451 68.868 0.087 0.000 1.094 537 T HN 0.146 nan 8.240 nan 0.000 0.515 538 P HA 0.207 nan 4.420 nan 0.000 0.262 538 P C -0.479 176.862 177.300 0.069 0.000 1.199 538 P CA -0.015 63.151 63.100 0.112 0.000 0.763 538 P CB -0.065 31.680 31.700 0.075 0.000 0.790 539 I N 6.296 126.874 120.570 0.013 0.000 2.452 539 I HA 0.136 4.495 4.170 0.315 0.000 0.287 539 I C -1.579 174.518 176.117 -0.033 0.000 1.079 539 I CA -1.877 59.382 61.300 -0.069 0.000 1.387 539 I CB 0.179 38.045 38.000 -0.223 0.000 1.404 539 I HN 0.215 nan 8.210 nan 0.000 0.522 540 P HA 0.181 nan 4.420 nan 0.000 0.271 540 P C -0.314 176.976 177.300 -0.016 0.000 1.218 540 P CA -0.364 62.730 63.100 -0.009 0.000 0.780 540 P CB 0.630 32.329 31.700 -0.002 0.000 0.901 541 A N 2.415 125.230 122.820 -0.009 0.000 2.429 541 A HA 0.458 4.967 4.320 0.315 0.000 0.242 541 A C 0.616 178.195 177.584 -0.007 0.000 1.088 541 A CA 0.082 52.114 52.037 -0.008 0.000 0.784 541 A CB -0.515 18.482 19.000 -0.004 0.000 1.038 541 A HN 0.669 nan 8.150 nan 0.000 0.501 542 A N 0.720 123.537 122.820 -0.006 0.000 2.507 542 A HA 0.495 5.004 4.320 0.315 0.000 0.235 542 A C 0.896 178.480 177.584 -0.000 0.000 1.070 542 A CA 0.553 52.589 52.037 -0.003 0.000 0.768 542 A CB -0.410 18.590 19.000 -0.000 0.000 1.011 542 A HN 2.098 nan 8.150 nan 0.000 0.502 543 S N 0.441 116.142 115.700 0.001 0.000 2.751 543 S HA 0.794 5.453 4.470 0.315 0.000 0.310 543 S C -0.414 174.188 174.600 0.003 0.000 1.128 543 S CA 0.182 58.383 58.200 0.002 0.000 0.931 543 S CB 1.397 64.598 63.200 0.003 0.000 1.177 543 S HN 1.809 nan 8.310 nan 0.000 0.530 544 Q N 0.000 119.802 119.800 0.003 0.000 2.315 544 Q HA 0.000 4.529 4.340 0.315 0.000 0.214 544 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 544 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 544 Q HN 0.000 nan 8.270 nan 0.000 0.481