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 2i9e_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARKFVVGGNW KMNGDKKQIN EIIGFLKSGP LNQDTEVVVG VPAIYLELVR DATA SEQUENCE TCVPASIGVA AQNCYKVPKG AFTGEISPAM IKDVGADWVI LGHSERRQIF DATA SEQUENCE GESDELIAEK VCHALESGLK VIACIGETLE EREAGKTEEV VFRQTKAIAA DATA SEQUENCE KVNDWSNVVI AYEPVWAIGT GKTATPQQAQ DVHKALRQWI CENIDAKVGN DATA SEQUENCE SIRIQYGGSV TAANCKELAS QPDIDGFLVG GASLKPEFVD IINARQLV 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.613 177.584 0.049 0.000 1.274 2 A CA 0.000 52.057 52.037 0.034 0.000 0.836 2 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 R N 0.701 121.236 120.500 0.060 0.000 2.221 3 R HA 0.386 4.726 4.340 -0.000 0.000 0.327 3 R C -0.239 176.121 176.300 0.100 0.000 1.033 3 R CA -0.525 55.622 56.100 0.078 0.000 0.887 3 R CB 1.247 31.597 30.300 0.082 0.000 1.057 3 R HN 0.597 nan 8.270 nan 0.000 0.455 4 K N 3.474 123.936 120.400 0.104 0.000 2.416 4 K HA -0.009 4.311 4.320 -0.000 0.000 0.283 4 K C -0.489 176.210 176.600 0.165 0.000 1.037 4 K CA -0.221 56.142 56.287 0.126 0.000 0.995 4 K CB 0.377 32.943 32.500 0.110 0.000 0.938 4 K HN 0.331 nan 8.250 nan 0.000 0.475 5 F N 5.434 125.386 119.950 0.003 0.000 2.590 5 F HA 0.050 4.577 4.527 -0.000 0.000 0.389 5 F C -0.664 175.128 175.800 -0.014 0.000 1.049 5 F CA 0.109 58.094 58.000 -0.025 0.000 1.199 5 F CB 0.357 39.336 39.000 -0.037 0.000 1.058 5 F HN 0.134 nan 8.300 nan 0.000 0.556 6 V N 6.980 126.660 119.914 -0.391 0.000 2.487 6 V HA 0.500 4.620 4.120 -0.000 0.000 0.298 6 V C -0.639 175.168 176.094 -0.478 0.000 1.028 6 V CA -0.922 61.189 62.300 -0.315 0.000 0.860 6 V CB 1.504 33.243 31.823 -0.140 0.000 0.991 6 V HN 0.484 nan 8.190 nan 0.000 0.427 7 V N 3.556 123.269 119.914 -0.334 0.000 2.444 7 V HA 0.806 4.926 4.120 -0.000 0.000 0.294 7 V C 0.570 176.648 176.094 -0.026 0.000 1.022 7 V CA -0.247 61.941 62.300 -0.188 0.000 0.850 7 V CB 1.842 33.563 31.823 -0.170 0.000 0.992 7 V HN 0.995 nan 8.190 nan 0.000 0.426 8 G N 2.458 111.293 108.800 0.058 0.000 2.416 8 G HA2 0.626 4.586 3.960 -0.000 0.000 0.329 8 G HA3 0.626 4.586 3.960 -0.000 0.000 0.329 8 G C -0.162 174.871 174.900 0.222 0.000 1.173 8 G CA -0.578 44.557 45.100 0.057 0.000 0.929 8 G HN 0.999 nan 8.290 nan 0.000 0.475 9 G N 0.615 109.483 108.800 0.112 0.000 2.603 9 G HA2 0.365 4.325 3.960 -0.000 0.000 0.324 9 G HA3 0.365 4.325 3.960 -0.000 0.000 0.324 9 G C -0.517 174.304 174.900 -0.132 0.000 1.178 9 G CA -0.600 44.387 45.100 -0.188 0.000 1.023 9 G HN 0.519 nan 8.290 nan 0.000 0.482 10 N N 2.422 121.096 118.700 -0.044 0.000 2.439 10 N HA 0.118 4.858 4.740 -0.000 0.000 0.243 10 N C 0.710 176.279 175.510 0.099 0.000 1.088 10 N CA -1.034 51.995 53.050 -0.035 0.000 0.940 10 N CB 0.458 38.929 38.487 -0.026 0.000 1.180 10 N HN 0.495 nan 8.380 nan 0.000 0.505 11 W N 3.684 124.893 121.300 -0.153 0.000 2.465 11 W HA 0.093 4.752 4.660 -0.001 0.000 0.268 11 W C 1.091 177.546 176.519 -0.107 0.000 1.242 11 W CA -0.179 57.086 57.345 -0.134 0.000 1.248 11 W CB -0.660 28.731 29.460 -0.115 0.000 1.118 11 W HN 0.521 nan 8.180 nan 0.000 0.587 12 K N -1.539 118.914 120.400 0.088 0.000 1.888 12 K HA -0.333 3.987 4.320 -0.000 0.000 0.330 12 K C 0.288 176.923 176.600 0.058 0.000 1.719 12 K CA 1.222 57.508 56.287 -0.002 0.000 0.669 12 K CB -1.511 30.973 32.500 -0.027 0.000 0.941 12 K HN 0.019 nan 8.250 nan 0.000 0.795 13 M N 2.624 122.248 119.600 0.040 0.000 3.422 13 M HA 0.095 4.575 4.480 -0.000 0.000 0.248 13 M C -1.071 175.269 176.300 0.068 0.000 1.433 13 M CA 0.213 55.550 55.300 0.061 0.000 1.592 13 M CB -0.394 32.235 32.600 0.048 0.000 1.078 13 M HN 0.288 nan 8.290 nan 0.000 0.578 14 N N 1.783 120.542 118.700 0.098 0.000 2.331 14 N HA 0.773 5.513 4.740 -0.000 0.000 0.280 14 N C -0.954 174.583 175.510 0.046 0.000 1.155 14 N CA -0.162 52.912 53.050 0.041 0.000 0.822 14 N CB 2.364 40.836 38.487 -0.026 0.000 1.619 14 N HN 0.658 nan 8.380 nan 0.000 0.476 15 G N 1.107 109.876 108.800 -0.052 0.000 2.428 15 G HA2 0.227 4.187 3.960 -0.000 0.000 0.681 15 G HA3 0.227 4.187 3.960 -0.000 0.000 0.681 15 G C -2.047 172.741 174.900 -0.186 0.000 1.340 15 G CA -0.678 44.321 45.100 -0.169 0.000 0.915 15 G HN 0.879 nan 8.290 nan 0.000 0.645 16 D N -1.236 118.932 120.400 -0.387 0.000 2.692 16 D HA 0.406 5.046 4.640 -0.000 0.000 0.290 16 D C 0.948 177.003 176.300 -0.409 0.000 1.281 16 D CA -0.691 53.102 54.000 -0.344 0.000 0.804 16 D CB 0.336 41.090 40.800 -0.077 0.000 1.331 16 D HN 0.514 nan 8.370 nan 0.000 0.432 17 K N -0.218 120.047 120.400 -0.224 0.000 2.074 17 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 17 K C 1.742 178.255 176.600 -0.146 0.000 1.048 17 K CA 1.743 57.941 56.287 -0.147 0.000 0.926 17 K CB -0.069 32.419 32.500 -0.019 0.000 0.713 17 K HN 0.416 nan 8.250 nan 0.000 0.444 18 K N 1.395 121.719 120.400 -0.127 0.000 1.985 18 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 18 K C 2.360 178.850 176.600 -0.183 0.000 1.047 18 K CA 1.761 57.974 56.287 -0.124 0.000 0.932 18 K CB -0.051 32.393 32.500 -0.094 0.000 0.716 18 K HN 0.114 nan 8.250 nan 0.000 0.439 19 Q N 0.522 120.190 119.800 -0.221 0.000 2.124 19 Q HA -0.150 4.189 4.340 -0.000 0.000 0.202 19 Q C 1.976 177.739 176.000 -0.394 0.000 0.977 19 Q CA 1.644 57.270 55.803 -0.294 0.000 0.850 19 Q CB -0.059 28.503 28.738 -0.293 0.000 0.901 19 Q HN 0.457 nan 8.270 nan 0.000 0.429 20 I N 0.705 121.054 120.570 -0.369 0.000 2.394 20 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 20 I C 2.258 178.239 176.117 -0.226 0.000 1.136 20 I CA 0.665 61.771 61.300 -0.323 0.000 1.425 20 I CB -0.363 37.515 38.000 -0.203 0.000 1.079 20 I HN 0.335 nan 8.210 nan 0.000 0.425 21 N N 0.737 119.316 118.700 -0.203 0.000 2.270 21 N HA -0.153 4.587 4.740 -0.000 0.000 0.181 21 N C 1.641 177.005 175.510 -0.243 0.000 1.016 21 N CA 1.110 54.064 53.050 -0.161 0.000 0.870 21 N CB 0.157 38.574 38.487 -0.117 0.000 0.979 21 N HN 0.472 nan 8.380 nan 0.000 0.431 22 E N 0.519 120.514 120.200 -0.341 0.000 2.072 22 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 22 E C 2.024 178.041 176.600 -0.971 0.000 0.982 22 E CA 0.668 56.756 56.400 -0.519 0.000 0.803 22 E CB 0.060 29.493 29.700 -0.444 0.000 0.755 22 E HN 0.364 nan 8.360 nan 0.000 0.453 23 I N 1.204 121.283 120.570 -0.818 0.000 2.252 23 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 23 I C 2.118 178.036 176.117 -0.332 0.000 1.102 23 I CA 0.564 61.399 61.300 -0.775 0.000 1.385 23 I CB -0.120 37.521 38.000 -0.598 0.000 1.064 23 I HN 0.123 nan 8.210 nan 0.000 0.414 24 I N 1.073 121.535 120.570 -0.182 0.000 2.454 24 I HA -0.162 4.008 4.170 -0.000 0.000 0.254 24 I C 2.611 178.711 176.117 -0.027 0.000 1.156 24 I CA 1.437 62.729 61.300 -0.012 0.000 1.433 24 I CB -1.970 36.037 38.000 0.012 0.000 1.082 24 I HN 0.231 nan 8.210 nan 0.000 0.432 25 G N 0.473 109.186 108.800 -0.145 0.000 2.404 25 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 25 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 25 G C 1.770 176.733 174.900 0.104 0.000 1.174 25 G CA 0.245 45.311 45.100 -0.058 0.000 0.780 25 G HN 0.305 nan 8.290 nan 0.000 0.537 26 F N 0.090 120.062 119.950 0.036 0.000 2.091 26 F HA -0.134 4.393 4.527 0.000 0.000 0.299 26 F C 2.583 178.432 175.800 0.080 0.000 1.103 26 F CA 0.167 58.200 58.000 0.055 0.000 1.228 26 F CB -0.262 38.780 39.000 0.071 0.000 0.984 26 F HN 0.048 nan 8.300 nan 0.000 0.477 27 L N 0.331 121.738 121.223 0.306 0.000 2.056 27 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 27 L C 2.145 179.103 176.870 0.146 0.000 1.078 27 L CA 1.682 56.657 54.840 0.225 0.000 0.749 27 L CB -0.903 41.294 42.059 0.231 0.000 0.901 27 L HN -0.013 nan 8.230 nan 0.000 0.433 28 K N -0.809 119.662 120.400 0.119 0.000 2.025 28 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 28 K C 2.335 178.983 176.600 0.079 0.000 1.049 28 K CA 1.621 57.959 56.287 0.085 0.000 0.933 28 K CB -0.137 32.401 32.500 0.062 0.000 0.714 28 K HN 0.451 nan 8.250 nan 0.000 0.438 29 S N 0.336 116.092 115.700 0.093 0.000 2.356 29 S HA -0.001 4.468 4.470 -0.000 0.000 0.219 29 S C 1.338 175.983 174.600 0.075 0.000 1.036 29 S CA 0.281 58.528 58.200 0.079 0.000 0.965 29 S CB -0.774 62.477 63.200 0.085 0.000 0.864 29 S HN 0.219 nan 8.310 nan 0.000 0.471 30 G N 4.548 113.405 108.800 0.096 0.000 2.138 30 G HA2 0.275 4.235 3.960 -0.000 0.000 0.244 30 G HA3 0.275 4.235 3.960 -0.000 0.000 0.244 30 G C -2.356 172.573 174.900 0.050 0.000 1.166 30 G CA -0.591 44.551 45.100 0.069 0.000 0.902 30 G HN 0.481 nan 8.290 nan 0.000 0.460 31 P HA 0.119 nan 4.420 nan 0.000 0.269 31 P C -0.166 177.146 177.300 0.020 0.000 1.263 31 P CA 0.114 63.229 63.100 0.024 0.000 0.813 31 P CB 0.582 32.292 31.700 0.016 0.000 0.868 32 L N 3.776 125.015 121.223 0.025 0.000 2.264 32 L HA 0.288 4.628 4.340 -0.000 0.000 0.289 32 L C 1.313 178.197 176.870 0.023 0.000 1.044 32 L CA -0.754 54.097 54.840 0.019 0.000 0.807 32 L CB 0.675 42.748 42.059 0.024 0.000 1.192 32 L HN 0.414 nan 8.230 nan 0.000 0.425 33 N N 3.461 122.175 118.700 0.023 0.000 2.294 33 N HA -0.096 4.644 4.740 -0.000 0.000 0.263 33 N C 0.564 176.098 175.510 0.040 0.000 1.281 33 N CA 0.476 53.544 53.050 0.030 0.000 0.846 33 N CB 0.933 39.442 38.487 0.036 0.000 1.061 33 N HN 0.690 nan 8.380 nan 0.000 0.478 34 Q N 1.845 121.666 119.800 0.035 0.000 2.472 34 Q HA -0.040 4.300 4.340 -0.000 0.000 0.208 34 Q C -0.030 176.000 176.000 0.051 0.000 0.958 34 Q CA 0.699 56.526 55.803 0.041 0.000 0.932 34 Q CB 0.352 29.110 28.738 0.033 0.000 1.007 34 Q HN 0.629 nan 8.270 nan 0.000 0.508 35 D N 0.316 120.749 120.400 0.055 0.000 2.339 35 D HA 0.024 4.663 4.640 -0.000 0.000 0.217 35 D C -0.090 176.280 176.300 0.117 0.000 1.050 35 D CA 0.443 54.484 54.000 0.069 0.000 0.856 35 D CB 0.585 41.412 40.800 0.045 0.000 0.922 35 D HN 0.004 nan 8.370 nan 0.000 0.518 36 T N 0.902 115.532 114.554 0.126 0.000 2.767 36 T HA 0.188 4.538 4.350 -0.000 0.000 0.284 36 T C 0.019 174.766 174.700 0.079 0.000 0.973 36 T CA -0.564 61.635 62.100 0.164 0.000 0.996 36 T CB 2.336 71.328 68.868 0.206 0.000 0.927 36 T HN -0.042 nan 8.240 nan 0.000 0.456 37 E N 3.190 123.421 120.200 0.052 0.000 2.223 37 E HA 0.375 4.725 4.350 -0.000 0.000 0.282 37 E C -0.993 175.576 176.600 -0.051 0.000 1.046 37 E CA -0.503 55.914 56.400 0.028 0.000 0.857 37 E CB 0.470 30.207 29.700 0.060 0.000 1.055 37 E HN 0.289 nan 8.360 nan 0.000 0.409 38 V N 5.328 125.216 119.914 -0.042 0.000 2.459 38 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 38 V C -0.380 175.635 176.094 -0.132 0.000 1.029 38 V CA -0.748 61.512 62.300 -0.067 0.000 0.874 38 V CB 1.672 33.491 31.823 -0.006 0.000 0.985 38 V HN 0.530 nan 8.190 nan 0.000 0.438 39 V N 4.643 124.437 119.914 -0.200 0.000 2.789 39 V HA 0.590 4.710 4.120 -0.000 0.000 0.311 39 V C -0.680 175.304 176.094 -0.182 0.000 1.073 39 V CA -0.773 61.303 62.300 -0.373 0.000 0.921 39 V CB 2.332 33.611 31.823 -0.907 0.000 1.009 39 V HN 0.611 nan 8.190 nan 0.000 0.426 40 V N 3.186 122.965 119.914 -0.224 0.000 2.443 40 V HA 0.830 4.950 4.120 -0.000 0.000 0.293 40 V C 0.351 176.146 176.094 -0.499 0.000 1.021 40 V CA 0.064 62.178 62.300 -0.311 0.000 0.848 40 V CB 1.417 33.089 31.823 -0.251 0.000 0.998 40 V HN 1.045 nan 8.190 nan 0.000 0.424 41 G N 6.220 114.712 108.800 -0.513 0.000 2.338 41 G HA2 0.555 4.515 3.960 -0.000 0.000 0.295 41 G HA3 0.555 4.515 3.960 -0.000 0.000 0.295 41 G C -0.429 174.083 174.900 -0.647 0.000 1.132 41 G CA 0.174 45.013 45.100 -0.435 0.000 0.922 41 G HN 1.422 nan 8.290 nan 0.000 0.427 42 V N 0.860 120.441 119.914 -0.555 0.000 3.046 42 V HA 0.798 4.918 4.120 -0.000 0.000 0.316 42 V C -2.679 173.355 176.094 -0.101 0.000 1.104 42 V CA -3.083 58.941 62.300 -0.459 0.000 1.006 42 V CB 2.227 33.663 31.823 -0.646 0.000 1.058 42 V HN 0.431 nan 8.190 nan 0.000 0.440 43 P HA 0.233 nan 4.420 nan 0.000 0.266 43 P C 0.768 178.085 177.300 0.028 0.000 1.195 43 P CA 0.658 63.813 63.100 0.092 0.000 0.768 43 P CB 0.979 32.817 31.700 0.229 0.000 0.838 44 A N 4.058 126.856 122.820 -0.036 0.000 1.997 44 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 44 A C 2.009 179.531 177.584 -0.103 0.000 1.172 44 A CA 1.571 53.572 52.037 -0.060 0.000 0.645 44 A CB -1.458 17.504 19.000 -0.063 0.000 0.813 44 A HN 0.607 nan 8.150 nan 0.000 0.454 45 I N -2.071 118.376 120.570 -0.205 0.000 2.423 45 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 45 I C 1.213 177.055 176.117 -0.459 0.000 1.151 45 I CA 1.406 62.463 61.300 -0.405 0.000 1.421 45 I CB -0.166 37.430 38.000 -0.674 0.000 1.079 45 I HN 0.528 nan 8.210 nan 0.000 0.431 46 Y N -0.964 119.343 120.300 0.012 0.000 2.636 46 Y HA 0.206 4.755 4.550 -0.000 0.000 0.260 46 Y C 1.758 177.652 175.900 -0.009 0.000 1.177 46 Y CA -0.385 57.728 58.100 0.022 0.000 1.209 46 Y CB 0.102 38.607 38.460 0.076 0.000 1.166 46 Y HN 0.016 nan 8.280 nan 0.000 0.531 47 L N 0.517 121.776 121.223 0.060 0.000 1.990 47 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 47 L C 2.493 179.378 176.870 0.024 0.000 1.072 47 L CA 2.217 57.064 54.840 0.012 0.000 0.755 47 L CB -0.106 41.945 42.059 -0.014 0.000 0.889 47 L HN 0.406 nan 8.230 nan 0.000 0.432 48 E N -0.279 119.938 120.200 0.028 0.000 2.077 48 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 48 E C 2.174 178.804 176.600 0.050 0.000 0.989 48 E CA 1.095 57.513 56.400 0.030 0.000 0.800 48 E CB -0.070 29.642 29.700 0.021 0.000 0.746 48 E HN 0.299 nan 8.360 nan 0.000 0.452 49 L N 0.353 121.627 121.223 0.085 0.000 1.989 49 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 49 L C 2.270 179.192 176.870 0.086 0.000 1.071 49 L CA 1.578 56.481 54.840 0.104 0.000 0.749 49 L CB -0.645 41.524 42.059 0.184 0.000 0.890 49 L HN 0.097 nan 8.230 nan 0.000 0.431 50 V N -0.280 119.687 119.914 0.088 0.000 2.343 50 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 50 V C 2.774 178.889 176.094 0.036 0.000 1.051 50 V CA 1.871 64.207 62.300 0.059 0.000 1.036 50 V CB -0.734 31.080 31.823 -0.014 0.000 0.654 50 V HN 0.505 nan 8.190 nan 0.000 0.451 51 R N 1.292 121.806 120.500 0.024 0.000 2.105 51 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 51 R C 2.361 178.681 176.300 0.034 0.000 1.135 51 R CA 2.383 58.498 56.100 0.026 0.000 0.967 51 R CB -1.093 29.221 30.300 0.023 0.000 0.861 51 R HN 0.691 nan 8.270 nan 0.000 0.442 52 T N -3.468 111.108 114.554 0.036 0.000 2.985 52 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 52 T C 2.063 176.785 174.700 0.036 0.000 1.076 52 T CA 1.121 63.242 62.100 0.034 0.000 1.135 52 T CB -0.607 68.281 68.868 0.033 0.000 0.890 52 T HN 0.278 nan 8.240 nan 0.000 0.480 53 C N 0.977 120.302 119.300 0.042 0.000 2.590 53 C HA 0.461 4.921 4.460 -0.000 0.000 0.272 53 C C 1.080 176.099 174.990 0.048 0.000 1.338 53 C CA -0.764 58.279 59.018 0.042 0.000 1.746 53 C CB -0.412 27.354 27.740 0.043 0.000 2.020 53 C HN 0.369 nan 8.230 nan 0.000 0.531 54 V N 2.696 122.642 119.914 0.054 0.000 2.546 54 V HA 0.239 4.359 4.120 -0.000 0.000 0.284 54 V C -2.135 173.992 176.094 0.055 0.000 1.050 54 V CA -1.140 61.197 62.300 0.061 0.000 0.981 54 V CB 0.755 32.614 31.823 0.061 0.000 0.990 54 V HN 0.178 nan 8.190 nan 0.000 0.474 55 P HA 0.072 nan 4.420 nan 0.000 0.266 55 P C 0.548 177.882 177.300 0.056 0.000 1.195 55 P CA 0.112 63.244 63.100 0.054 0.000 0.768 55 P CB 0.628 32.362 31.700 0.057 0.000 0.838 56 A N 2.760 125.610 122.820 0.052 0.000 2.084 56 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 56 A C 2.073 179.698 177.584 0.068 0.000 1.161 56 A CA 2.173 54.244 52.037 0.056 0.000 0.653 56 A CB -1.472 17.555 19.000 0.046 0.000 0.802 56 A HN 0.621 nan 8.150 nan 0.000 0.457 57 S N -0.498 115.241 115.700 0.065 0.000 2.402 57 S HA 0.066 4.536 4.470 -0.000 0.000 0.229 57 S C 0.771 175.419 174.600 0.081 0.000 1.021 57 S CA 0.455 58.698 58.200 0.071 0.000 0.974 57 S CB -0.512 62.725 63.200 0.060 0.000 0.800 57 S HN 0.444 nan 8.310 nan 0.000 0.484 58 I N 2.395 123.009 120.570 0.074 0.000 2.395 58 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 58 I C 0.972 177.130 176.117 0.070 0.000 1.023 58 I CA -0.552 60.786 61.300 0.063 0.000 1.350 58 I CB 1.034 39.075 38.000 0.067 0.000 1.409 58 I HN 0.237 nan 8.210 nan 0.000 0.507 59 G N 5.412 114.238 108.800 0.044 0.000 2.444 59 G HA2 0.465 4.425 3.960 -0.000 0.000 0.268 59 G HA3 0.465 4.425 3.960 -0.000 0.000 0.268 59 G C -0.593 174.301 174.900 -0.010 0.000 1.203 59 G CA -0.276 44.890 45.100 0.109 0.000 0.835 59 G HN 0.378 nan 8.290 nan 0.000 0.543 60 V N 1.505 121.476 119.914 0.094 0.000 2.357 60 V HA 0.645 4.765 4.120 -0.000 0.000 0.284 60 V C 0.498 176.621 176.094 0.049 0.000 1.018 60 V CA -0.688 61.606 62.300 -0.011 0.000 0.841 60 V CB 0.866 32.682 31.823 -0.012 0.000 0.991 60 V HN 1.060 nan 8.190 nan 0.000 0.437 61 A N 4.111 126.902 122.820 -0.049 0.000 2.325 61 A HA 0.954 5.274 4.320 -0.000 0.000 0.333 61 A C 0.193 177.746 177.584 -0.052 0.000 1.155 61 A CA -0.278 51.777 52.037 0.029 0.000 0.814 61 A CB 1.395 20.404 19.000 0.015 0.000 1.206 61 A HN 1.186 nan 8.150 nan 0.000 0.482 62 A N 0.414 123.231 122.820 -0.004 0.000 2.286 62 A HA 0.519 4.839 4.320 -0.000 0.000 0.286 62 A C 0.507 178.069 177.584 -0.037 0.000 1.097 62 A CA -0.390 51.627 52.037 -0.033 0.000 0.821 62 A CB 0.380 19.374 19.000 -0.011 0.000 1.076 62 A HN 0.876 nan 8.150 nan 0.000 0.490 63 Q N -0.335 119.431 119.800 -0.057 0.000 2.403 63 Q HA 0.099 4.439 4.340 -0.000 0.000 0.203 63 Q C -0.336 175.642 176.000 -0.037 0.000 0.932 63 Q CA 0.359 56.125 55.803 -0.062 0.000 0.945 63 Q CB 0.141 28.824 28.738 -0.091 0.000 1.045 63 Q HN 0.725 nan 8.270 nan 0.000 0.511 64 N N -0.977 117.710 118.700 -0.022 0.000 4.310 64 N HA 0.164 4.904 4.740 -0.000 0.000 0.212 64 N C -1.974 173.538 175.510 0.004 0.000 1.277 64 N CA -0.501 52.545 53.050 -0.007 0.000 0.854 64 N CB 0.803 39.271 38.487 -0.032 0.000 1.480 64 N HN 0.116 nan 8.380 nan 0.000 0.489 65 C N -0.732 118.585 119.300 0.028 0.000 3.306 65 C HA 0.737 5.197 4.460 -0.000 0.000 0.335 65 C C -1.058 173.994 174.990 0.105 0.000 1.382 65 C CA -0.994 58.058 59.018 0.057 0.000 1.254 65 C CB 0.174 27.942 27.740 0.047 0.000 1.555 65 C HN 0.712 nan 8.230 nan 0.000 0.463 66 Y N 1.643 121.910 120.300 -0.055 0.000 2.518 66 Y HA 0.570 5.120 4.550 -0.000 0.000 0.332 66 Y C 1.596 177.431 175.900 -0.108 0.000 1.276 66 Y CA -0.473 57.546 58.100 -0.134 0.000 1.418 66 Y CB 1.100 39.414 38.460 -0.243 0.000 1.527 66 Y HN 0.847 nan 8.280 nan 0.000 0.549 67 K N 0.516 120.305 120.400 -1.017 0.000 2.387 67 K HA 0.381 4.701 4.320 -0.000 0.000 0.198 67 K C -0.887 175.122 176.600 -0.986 0.000 1.022 67 K CA 0.288 56.112 56.287 -0.771 0.000 1.128 67 K CB -0.311 31.727 32.500 -0.770 0.000 0.853 67 K HN 0.251 nan 8.250 nan 0.000 0.523 68 V N -3.915 115.547 119.914 -0.754 0.000 3.130 68 V HA 0.385 4.505 4.120 -0.000 0.000 0.310 68 V C -2.485 173.509 176.094 -0.167 0.000 1.158 68 V CA -2.259 59.672 62.300 -0.614 0.000 1.029 68 V CB 1.966 33.666 31.823 -0.204 0.000 1.057 68 V HN -0.250 nan 8.190 nan 0.000 0.436 69 P HA 0.042 nan 4.420 nan 0.000 0.219 69 P C -0.205 177.172 177.300 0.128 0.000 1.150 69 P CA 1.381 64.579 63.100 0.164 0.000 0.814 69 P CB 0.059 31.841 31.700 0.137 0.000 0.787 70 K N -3.533 116.945 120.400 0.129 0.000 2.615 70 K HA 0.691 5.011 4.320 -0.000 0.000 0.291 70 K C -0.735 176.004 176.600 0.230 0.000 1.017 70 K CA -0.962 55.416 56.287 0.152 0.000 0.882 70 K CB 1.332 33.889 32.500 0.095 0.000 1.522 70 K HN 0.035 nan 8.250 nan 0.000 0.412 71 G N -0.530 108.403 108.800 0.223 0.000 2.343 71 G HA2 0.399 4.359 3.960 -0.000 0.000 0.289 71 G HA3 0.399 4.359 3.960 -0.000 0.000 0.289 71 G C -1.618 173.221 174.900 -0.102 0.000 1.295 71 G CA -0.469 44.728 45.100 0.162 0.000 0.869 71 G HN 0.796 nan 8.290 nan 0.000 0.522 72 A N -0.021 122.466 122.820 -0.556 0.000 3.091 72 A HA 0.672 4.992 4.320 -0.000 0.000 0.264 72 A C -0.751 176.250 177.584 -0.971 0.000 1.673 72 A CA -0.104 51.572 52.037 -0.600 0.000 1.362 72 A CB -1.171 17.536 19.000 -0.488 0.000 1.137 72 A HN 0.827 nan 8.150 nan 0.000 0.617 73 F N 0.359 120.235 119.950 -0.124 0.000 2.660 73 F HA 0.217 4.744 4.527 -0.000 0.000 0.352 73 F C 0.568 176.263 175.800 -0.176 0.000 1.257 73 F CA -0.591 57.275 58.000 -0.224 0.000 1.200 73 F CB 0.792 39.536 39.000 -0.426 0.000 1.473 73 F HN 0.119 nan 8.300 nan 0.000 0.561 74 T N 1.207 115.734 114.554 -0.046 0.000 2.871 74 T HA 0.365 4.714 4.350 -0.000 0.000 0.296 74 T C 1.181 175.860 174.700 -0.036 0.000 0.998 74 T CA 1.325 63.401 62.100 -0.040 0.000 1.162 74 T CB 0.619 69.457 68.868 -0.050 0.000 0.947 74 T HN 1.004 nan 8.240 nan 0.000 0.536 75 G N 2.729 111.508 108.800 -0.035 0.000 2.195 75 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.246 75 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.246 75 G C -0.041 174.825 174.900 -0.057 0.000 0.984 75 G CA -0.350 44.722 45.100 -0.047 0.000 0.633 75 G HN 0.624 nan 8.290 nan 0.000 0.525 76 E N 0.327 120.497 120.200 -0.049 0.000 2.222 76 E HA 0.708 5.058 4.350 -0.000 0.000 0.272 76 E C 0.671 177.271 176.600 -0.000 0.000 0.982 76 E CA -0.452 55.917 56.400 -0.052 0.000 0.842 76 E CB 1.955 31.564 29.700 -0.152 0.000 1.144 76 E HN 0.785 nan 8.360 nan 0.000 0.397 77 I N -2.141 118.440 120.570 0.020 0.000 2.846 77 I HA 0.603 4.773 4.170 -0.000 0.000 0.307 77 I C -0.060 176.102 176.117 0.075 0.000 1.053 77 I CA -0.899 60.422 61.300 0.035 0.000 1.050 77 I CB 2.168 40.173 38.000 0.009 0.000 1.239 77 I HN 0.367 nan 8.210 nan 0.000 0.439 78 S N 2.008 117.756 115.700 0.080 0.000 2.664 78 S HA 0.627 5.097 4.470 -0.000 0.000 0.304 78 S C -2.278 172.362 174.600 0.066 0.000 1.099 78 S CA -1.475 56.792 58.200 0.113 0.000 1.003 78 S CB 1.773 65.063 63.200 0.150 0.000 1.092 78 S HN 0.532 nan 8.310 nan 0.000 0.525 79 P HA -0.028 nan 4.420 nan 0.000 0.218 79 P C 1.518 178.794 177.300 -0.040 0.000 1.148 79 P CA 1.832 64.904 63.100 -0.046 0.000 0.822 79 P CB -0.187 31.399 31.700 -0.191 0.000 0.784 80 A N -0.998 121.820 122.820 -0.004 0.000 1.940 80 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 80 A C 2.108 179.695 177.584 0.004 0.000 1.176 80 A CA 1.871 53.908 52.037 -0.000 0.000 0.631 80 A CB -1.324 17.698 19.000 0.036 0.000 0.814 80 A HN 0.144 nan 8.150 nan 0.000 0.446 81 M N -0.921 118.689 119.600 0.016 0.000 2.193 81 M HA 0.029 4.509 4.480 -0.000 0.000 0.265 81 M C 2.054 178.353 176.300 -0.001 0.000 1.071 81 M CA 1.155 56.461 55.300 0.010 0.000 1.140 81 M CB -0.475 32.134 32.600 0.016 0.000 1.369 81 M HN 0.340 nan 8.290 nan 0.000 0.423 82 I N 0.599 121.167 120.570 -0.004 0.000 2.208 82 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 82 I C 2.378 178.487 176.117 -0.013 0.000 1.097 82 I CA 1.453 62.748 61.300 -0.009 0.000 1.363 82 I CB -0.512 37.481 38.000 -0.011 0.000 1.051 82 I HN 0.299 nan 8.210 nan 0.000 0.413 83 K N 0.167 120.553 120.400 -0.023 0.000 2.155 83 K HA -0.191 4.129 4.320 -0.000 0.000 0.203 83 K C 1.614 178.205 176.600 -0.016 0.000 1.052 83 K CA 1.464 57.735 56.287 -0.027 0.000 0.948 83 K CB -0.340 32.134 32.500 -0.044 0.000 0.728 83 K HN 0.254 nan 8.250 nan 0.000 0.448 84 D N 1.068 121.462 120.400 -0.011 0.000 2.263 84 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 84 D C 1.396 177.695 176.300 -0.002 0.000 0.971 84 D CA 0.771 54.767 54.000 -0.006 0.000 0.867 84 D CB 0.284 41.083 40.800 -0.002 0.000 0.929 84 D HN 0.083 nan 8.370 nan 0.000 0.492 85 V N -4.016 115.897 119.914 -0.002 0.000 3.444 85 V HA 0.552 4.672 4.120 -0.000 0.000 0.308 85 V C 1.517 177.615 176.094 0.006 0.000 1.371 85 V CA 0.309 62.611 62.300 0.003 0.000 1.141 85 V CB -0.125 31.700 31.823 0.002 0.000 1.037 85 V HN 0.218 nan 8.190 nan 0.000 0.433 86 G N 0.030 108.832 108.800 0.003 0.000 2.176 86 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.253 86 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.253 86 G C 0.484 175.393 174.900 0.015 0.000 0.979 86 G CA 0.214 45.319 45.100 0.008 0.000 0.641 86 G HN 1.609 nan 8.290 nan 0.000 0.530 87 A N 0.649 123.478 122.820 0.015 0.000 2.386 87 A HA 0.543 4.863 4.320 -0.000 0.000 0.248 87 A C 1.151 178.753 177.584 0.030 0.000 1.082 87 A CA 0.908 52.966 52.037 0.035 0.000 0.789 87 A CB 0.321 19.337 19.000 0.026 0.000 1.025 87 A HN 0.720 nan 8.150 nan 0.000 0.490 88 D N -0.814 119.633 120.400 0.079 0.000 2.500 88 D HA 0.128 4.768 4.640 -0.000 0.000 0.217 88 D C -0.451 175.776 176.300 -0.121 0.000 1.159 88 D CA 0.010 53.996 54.000 -0.023 0.000 0.828 88 D CB 0.014 40.798 40.800 -0.026 0.000 1.039 88 D HN 0.524 nan 8.370 nan 0.000 0.512 89 W N 0.064 121.338 121.300 -0.044 0.000 2.992 89 W HA 0.654 5.314 4.660 -0.000 0.000 0.342 89 W C -1.025 175.463 176.519 -0.051 0.000 1.176 89 W CA -1.057 56.262 57.345 -0.043 0.000 1.118 89 W CB 1.961 31.398 29.460 -0.038 0.000 1.457 89 W HN -0.245 nan 8.180 nan 0.000 0.573 90 V N 2.874 122.947 119.914 0.265 0.000 2.852 90 V HA 0.476 4.596 4.120 -0.000 0.000 0.300 90 V C -1.259 174.918 176.094 0.140 0.000 1.205 90 V CA -0.875 61.503 62.300 0.130 0.000 0.940 90 V CB 1.393 33.247 31.823 0.052 0.000 1.047 90 V HN 0.470 nan 8.190 nan 0.000 0.429 91 I N 7.184 127.807 120.570 0.087 0.000 2.342 91 I HA 0.480 4.650 4.170 -0.000 0.000 0.291 91 I C -0.480 175.685 176.117 0.078 0.000 1.010 91 I CA -0.251 61.102 61.300 0.089 0.000 1.308 91 I CB 1.194 39.227 38.000 0.055 0.000 1.400 91 I HN 0.399 nan 8.210 nan 0.000 0.488 92 L N 4.709 125.987 121.223 0.091 0.000 2.388 92 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 92 L C 0.840 177.763 176.870 0.087 0.000 0.998 92 L CA -0.636 54.249 54.840 0.075 0.000 0.817 92 L CB 1.955 44.043 42.059 0.048 0.000 1.338 92 L HN 0.847 nan 8.230 nan 0.000 0.414 93 G N 0.038 108.889 108.800 0.085 0.000 2.155 93 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 93 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 93 G C 0.369 175.320 174.900 0.084 0.000 0.983 93 G CA 0.212 45.359 45.100 0.078 0.000 0.676 93 G HN 0.799 nan 8.290 nan 0.000 0.528 94 H N 1.291 120.380 119.070 0.031 0.000 3.016 94 H HA 0.187 4.743 4.556 0.000 0.000 0.345 94 H C 2.151 177.495 175.328 0.026 0.000 1.066 94 H CA 1.277 57.337 56.048 0.020 0.000 1.390 94 H CB 0.862 30.636 29.762 0.020 0.000 1.344 94 H HN 0.421 nan 8.280 nan 0.000 0.605 95 S N 2.969 118.472 115.700 -0.328 0.000 2.402 95 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 95 S C 1.573 176.223 174.600 0.082 0.000 1.030 95 S CA 1.631 59.755 58.200 -0.127 0.000 1.003 95 S CB -0.152 62.905 63.200 -0.239 0.000 0.813 95 S HN 0.769 nan 8.310 nan 0.000 0.477 96 E N 0.877 121.270 120.200 0.321 0.000 2.150 96 E HA -0.001 4.349 4.350 -0.000 0.000 0.193 96 E C 2.494 179.285 176.600 0.318 0.000 0.985 96 E CA 0.784 57.357 56.400 0.289 0.000 0.814 96 E CB -0.044 29.848 29.700 0.320 0.000 0.752 96 E HN 0.524 nan 8.360 nan 0.000 0.466 97 R N 0.218 120.915 120.500 0.329 0.000 2.153 97 R HA 0.064 4.404 4.340 -0.000 0.000 0.218 97 R C 2.164 178.607 176.300 0.237 0.000 1.072 97 R CA 0.525 56.829 56.100 0.340 0.000 0.990 97 R CB 0.006 30.429 30.300 0.205 0.000 0.889 97 R HN 0.089 nan 8.270 nan 0.000 0.452 98 R N 0.549 121.139 120.500 0.150 0.000 2.075 98 R HA -0.050 4.289 4.340 -0.000 0.000 0.226 98 R C 2.226 178.565 176.300 0.065 0.000 1.114 98 R CA 1.223 57.377 56.100 0.092 0.000 0.972 98 R CB 0.001 30.332 30.300 0.052 0.000 0.869 98 R HN 0.264 nan 8.270 nan 0.000 0.437 99 Q N -0.015 119.813 119.800 0.047 0.000 2.134 99 Q HA 0.062 4.402 4.340 -0.000 0.000 0.195 99 Q C 2.111 178.078 176.000 -0.055 0.000 0.958 99 Q CA 0.903 56.707 55.803 0.001 0.000 0.840 99 Q CB 0.267 29.001 28.738 -0.006 0.000 0.918 99 Q HN 0.303 nan 8.270 nan 0.000 0.467 100 I N -0.652 119.857 120.570 -0.101 0.000 2.400 100 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 100 I C 0.994 176.764 176.117 -0.579 0.000 1.109 100 I CA 1.017 62.096 61.300 -0.368 0.000 1.425 100 I CB 0.153 37.837 38.000 -0.526 0.000 1.094 100 I HN 0.089 nan 8.210 nan 0.000 0.425 101 F N 0.788 120.756 119.950 0.029 0.000 2.664 101 F HA 0.360 4.887 4.527 0.000 0.000 0.303 101 F C 1.594 177.413 175.800 0.031 0.000 1.092 101 F CA -0.048 57.970 58.000 0.028 0.000 1.305 101 F CB -0.147 38.871 39.000 0.031 0.000 1.054 101 F HN 0.094 nan 8.300 nan 0.000 0.565 102 G N 1.404 110.267 108.800 0.105 0.000 2.356 102 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.296 102 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.296 102 G C -0.011 174.949 174.900 0.101 0.000 1.022 102 G CA -0.098 45.051 45.100 0.082 0.000 0.961 102 G HN 0.440 nan 8.290 nan 0.000 0.510 103 E N 0.611 120.883 120.200 0.120 0.000 2.316 103 E HA 0.381 4.731 4.350 -0.000 0.000 0.275 103 E C 1.007 177.649 176.600 0.070 0.000 1.029 103 E CA 0.322 56.783 56.400 0.100 0.000 0.871 103 E CB 0.876 30.640 29.700 0.107 0.000 1.022 103 E HN 0.547 nan 8.360 nan 0.000 0.418 104 S N 2.336 118.070 115.700 0.057 0.000 2.632 104 S HA 0.081 4.551 4.470 -0.000 0.000 0.267 104 S C 0.615 175.236 174.600 0.036 0.000 1.276 104 S CA -0.788 57.437 58.200 0.043 0.000 0.998 104 S CB 1.150 64.373 63.200 0.038 0.000 0.953 104 S HN 0.375 nan 8.310 nan 0.000 0.547 105 D N 0.822 121.242 120.400 0.033 0.000 2.149 105 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 105 D C 1.661 177.978 176.300 0.029 0.000 0.990 105 D CA 1.742 55.762 54.000 0.034 0.000 0.839 105 D CB -0.276 40.544 40.800 0.034 0.000 0.948 105 D HN 0.885 nan 8.370 nan 0.000 0.460 106 E N -0.067 120.147 120.200 0.024 0.000 2.072 106 E HA -0.132 4.217 4.350 -0.000 0.000 0.190 106 E C 2.111 178.706 176.600 -0.009 0.000 0.982 106 E CA 0.208 56.616 56.400 0.012 0.000 0.803 106 E CB -0.040 29.668 29.700 0.013 0.000 0.755 106 E HN 0.069 nan 8.360 nan 0.000 0.453 107 L N 1.141 122.360 121.223 -0.007 0.000 2.046 107 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 107 L C 2.044 178.888 176.870 -0.043 0.000 1.077 107 L CA 1.446 56.265 54.840 -0.035 0.000 0.747 107 L CB -0.429 41.631 42.059 0.001 0.000 0.896 107 L HN 0.233 nan 8.230 nan 0.000 0.432 108 I N 0.230 120.796 120.570 -0.006 0.000 2.163 108 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 108 I C 2.712 178.821 176.117 -0.013 0.000 1.085 108 I CA 1.506 62.807 61.300 0.002 0.000 1.347 108 I CB -2.014 36.003 38.000 0.029 0.000 1.044 108 I HN 0.378 nan 8.210 nan 0.000 0.408 109 A N 0.589 123.404 122.820 -0.008 0.000 1.883 109 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 109 A C 2.251 179.805 177.584 -0.050 0.000 1.186 109 A CA 1.701 53.729 52.037 -0.016 0.000 0.624 109 A CB -0.678 18.326 19.000 0.007 0.000 0.822 109 A HN 0.508 nan 8.150 nan 0.000 0.444 110 E N -0.221 119.939 120.200 -0.066 0.000 2.110 110 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 110 E C 2.055 178.592 176.600 -0.105 0.000 0.988 110 E CA 1.325 57.666 56.400 -0.099 0.000 0.804 110 E CB -0.148 29.466 29.700 -0.143 0.000 0.745 110 E HN 0.600 nan 8.360 nan 0.000 0.458 111 K N 0.456 120.789 120.400 -0.111 0.000 2.057 111 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 111 K C 2.208 178.782 176.600 -0.043 0.000 1.050 111 K CA 0.937 57.172 56.287 -0.085 0.000 0.935 111 K CB -0.034 32.420 32.500 -0.077 0.000 0.715 111 K HN -0.033 nan 8.250 nan 0.000 0.439 112 V N 1.284 121.165 119.914 -0.055 0.000 2.295 112 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 112 V C 2.523 178.550 176.094 -0.112 0.000 1.049 112 V CA 1.701 63.955 62.300 -0.078 0.000 1.024 112 V CB -0.422 31.349 31.823 -0.085 0.000 0.648 112 V HN 0.544 nan 8.190 nan 0.000 0.447 113 C N -0.054 119.185 119.300 -0.101 0.000 2.413 113 C HA -0.246 4.214 4.460 -0.000 0.000 0.277 113 C C 2.847 177.798 174.990 -0.065 0.000 1.228 113 C CA 1.874 60.829 59.018 -0.104 0.000 1.731 113 C CB -1.067 26.625 27.740 -0.079 0.000 2.042 113 C HN 0.795 nan 8.230 nan 0.000 0.468 114 H N 0.776 119.767 119.070 -0.133 0.000 2.353 114 H HA 0.035 4.590 4.556 -0.000 0.000 0.300 114 H C 2.173 177.434 175.328 -0.111 0.000 1.090 114 H CA 2.444 58.419 56.048 -0.123 0.000 1.327 114 H CB -0.368 29.307 29.762 -0.145 0.000 1.383 114 H HN 0.501 nan 8.280 nan 0.000 0.508 115 A N 0.692 123.402 122.820 -0.183 0.000 1.877 115 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 115 A C 2.600 180.045 177.584 -0.233 0.000 1.186 115 A CA 1.578 53.480 52.037 -0.226 0.000 0.620 115 A CB -0.974 17.956 19.000 -0.116 0.000 0.822 115 A HN 0.466 nan 8.150 nan 0.000 0.443 116 L N -0.625 120.480 121.223 -0.196 0.000 2.012 116 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 116 L C 2.585 179.340 176.870 -0.192 0.000 1.073 116 L CA 1.819 56.539 54.840 -0.200 0.000 0.748 116 L CB -0.697 41.238 42.059 -0.206 0.000 0.891 116 L HN 0.484 nan 8.230 nan 0.000 0.431 117 E N -0.433 119.655 120.200 -0.186 0.000 2.204 117 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 117 E C 2.017 178.505 176.600 -0.186 0.000 0.990 117 E CA 1.158 57.464 56.400 -0.158 0.000 0.821 117 E CB -0.021 29.612 29.700 -0.111 0.000 0.750 117 E HN 0.367 nan 8.360 nan 0.000 0.477 118 S N -0.624 114.910 115.700 -0.276 0.000 2.603 118 S HA 0.115 4.585 4.470 -0.000 0.000 0.220 118 S C 1.210 175.698 174.600 -0.187 0.000 0.967 118 S CA 0.535 58.575 58.200 -0.267 0.000 0.920 118 S CB 0.665 63.621 63.200 -0.406 0.000 0.773 118 S HN 0.505 nan 8.310 nan 0.000 0.529 119 G N 1.100 109.792 108.800 -0.179 0.000 2.130 119 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 119 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 119 G C -0.159 174.627 174.900 -0.190 0.000 0.999 119 G CA -0.323 44.680 45.100 -0.161 0.000 0.686 119 G HN 0.423 nan 8.290 nan 0.000 0.515 120 L N -0.357 120.736 121.223 -0.216 0.000 2.334 120 L HA 0.614 4.954 4.340 -0.000 0.000 0.270 120 L C 0.654 177.314 176.870 -0.350 0.000 1.018 120 L CA -1.058 53.630 54.840 -0.253 0.000 0.811 120 L CB 1.479 43.430 42.059 -0.180 0.000 1.271 120 L HN 0.001 nan 8.230 nan 0.000 0.443 121 K N 0.954 121.004 120.400 -0.583 0.000 2.110 121 K HA 0.626 4.946 4.320 -0.000 0.000 0.263 121 K C -1.193 175.161 176.600 -0.410 0.000 0.975 121 K CA -0.629 55.154 56.287 -0.839 0.000 0.895 121 K CB 2.121 33.382 32.500 -2.065 0.000 1.060 121 K HN 0.198 nan 8.250 nan 0.000 0.448 122 V N 3.608 123.439 119.914 -0.137 0.000 2.656 122 V HA 0.374 4.494 4.120 -0.000 0.000 0.307 122 V C -0.372 175.899 176.094 0.296 0.000 1.051 122 V CA -0.834 61.543 62.300 0.128 0.000 0.893 122 V CB 1.786 33.618 31.823 0.015 0.000 0.999 122 V HN 0.651 nan 8.190 nan 0.000 0.426 123 I N 4.041 124.794 120.570 0.304 0.000 2.347 123 I HA 0.511 4.681 4.170 -0.000 0.000 0.283 123 I C 0.575 176.786 176.117 0.157 0.000 1.058 123 I CA -0.291 61.148 61.300 0.232 0.000 1.202 123 I CB 1.228 39.324 38.000 0.159 0.000 1.386 123 I HN 0.715 nan 8.210 nan 0.000 0.475 124 A N 6.247 129.157 122.820 0.151 0.000 2.309 124 A HA 0.488 4.808 4.320 -0.000 0.000 0.290 124 A C -0.189 177.461 177.584 0.109 0.000 1.206 124 A CA -0.302 51.809 52.037 0.123 0.000 0.850 124 A CB 0.178 19.261 19.000 0.138 0.000 1.118 124 A HN 0.759 nan 8.150 nan 0.000 0.523 125 C N 2.915 122.261 119.300 0.077 0.000 2.366 125 C HA 0.820 5.280 4.460 -0.000 0.000 0.345 125 C C 0.391 175.393 174.990 0.021 0.000 1.209 125 C CA -0.388 58.646 59.018 0.028 0.000 2.050 125 C CB -0.323 27.395 27.740 -0.036 0.000 2.359 125 C HN 0.813 nan 8.230 nan 0.000 0.527 126 I N -0.293 120.283 120.570 0.010 0.000 3.195 126 I HA 1.009 5.179 4.170 -0.000 0.000 0.313 126 I C -0.319 175.800 176.117 0.003 0.000 1.237 126 I CA -0.565 60.756 61.300 0.034 0.000 0.963 126 I CB 2.152 40.207 38.000 0.092 0.000 1.278 126 I HN 0.921 nan 8.210 nan 0.000 0.460 127 G N 1.826 110.653 108.800 0.044 0.000 2.343 127 G HA2 0.331 4.291 3.960 -0.000 0.000 0.298 127 G HA3 0.331 4.291 3.960 -0.000 0.000 0.298 127 G C -1.938 173.002 174.900 0.067 0.000 1.644 127 G CA -0.640 44.469 45.100 0.015 0.000 0.958 127 G HN 1.022 nan 8.290 nan 0.000 0.702 128 E N 0.500 120.812 120.200 0.187 0.000 2.222 128 E HA 0.686 5.036 4.350 -0.000 0.000 0.272 128 E C 0.564 177.286 176.600 0.202 0.000 0.982 128 E CA -0.085 56.410 56.400 0.159 0.000 0.842 128 E CB 1.503 31.288 29.700 0.141 0.000 1.144 128 E HN 0.801 nan 8.360 nan 0.000 0.397 129 T N -0.178 114.452 114.554 0.127 0.000 2.770 129 T HA 0.123 4.473 4.350 -0.000 0.000 0.281 129 T C 1.241 176.057 174.700 0.192 0.000 0.981 129 T CA -0.567 61.613 62.100 0.133 0.000 0.955 129 T CB 0.533 69.441 68.868 0.067 0.000 1.060 129 T HN 0.423 nan 8.240 nan 0.000 0.531 130 L N 0.611 121.945 121.223 0.186 0.000 2.093 130 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 130 L C 2.552 179.468 176.870 0.077 0.000 1.085 130 L CA 1.685 56.633 54.840 0.181 0.000 0.755 130 L CB -1.140 41.016 42.059 0.160 0.000 0.904 130 L HN 0.667 nan 8.230 nan 0.000 0.435 131 E N 0.244 120.477 120.200 0.056 0.000 2.058 131 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 131 E C 2.051 178.656 176.600 0.009 0.000 0.997 131 E CA 1.841 58.257 56.400 0.026 0.000 0.801 131 E CB -0.387 29.325 29.700 0.021 0.000 0.746 131 E HN 0.673 nan 8.360 nan 0.000 0.450 132 E N 0.558 120.767 120.200 0.015 0.000 2.072 132 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 132 E C 2.284 178.860 176.600 -0.039 0.000 0.985 132 E CA 0.687 57.084 56.400 -0.006 0.000 0.801 132 E CB -0.110 29.594 29.700 0.007 0.000 0.750 132 E HN 0.095 nan 8.360 nan 0.000 0.452 133 R N 1.272 121.742 120.500 -0.049 0.000 2.073 133 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 133 R C 2.009 178.225 176.300 -0.141 0.000 1.134 133 R CA 1.517 57.524 56.100 -0.155 0.000 0.952 133 R CB 0.021 30.134 30.300 -0.312 0.000 0.850 133 R HN 0.161 nan 8.270 nan 0.000 0.433 134 E N -0.269 119.878 120.200 -0.088 0.000 2.153 134 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 134 E C 1.453 178.020 176.600 -0.056 0.000 0.988 134 E CA 1.062 57.420 56.400 -0.069 0.000 0.811 134 E CB -0.025 29.657 29.700 -0.030 0.000 0.746 134 E HN 0.426 nan 8.360 nan 0.000 0.466 135 A N 0.426 123.218 122.820 -0.046 0.000 2.259 135 A HA 0.245 4.565 4.320 -0.000 0.000 0.208 135 A C 1.504 179.059 177.584 -0.048 0.000 1.201 135 A CA 0.690 52.704 52.037 -0.037 0.000 0.824 135 A CB -0.411 18.574 19.000 -0.025 0.000 0.838 135 A HN 0.294 nan 8.150 nan 0.000 0.485 136 G N -0.159 108.599 108.800 -0.071 0.000 2.221 136 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 136 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 136 G C 0.415 175.266 174.900 -0.083 0.000 1.041 136 G CA 0.690 45.742 45.100 -0.080 0.000 0.807 136 G HN 0.582 nan 8.290 nan 0.000 0.502 137 K N -0.423 119.924 120.400 -0.088 0.000 2.514 137 K HA 0.213 4.533 4.320 -0.000 0.000 0.207 137 K C 2.014 178.534 176.600 -0.133 0.000 1.035 137 K CA 0.375 56.607 56.287 -0.092 0.000 1.113 137 K CB 0.324 32.788 32.500 -0.060 0.000 0.846 137 K HN 0.237 nan 8.250 nan 0.000 0.491 138 T N 2.044 116.503 114.554 -0.158 0.000 2.607 138 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 138 T C 1.531 176.041 174.700 -0.317 0.000 1.049 138 T CA 1.582 63.575 62.100 -0.180 0.000 1.162 138 T CB -0.032 68.718 68.868 -0.197 0.000 0.863 138 T HN 0.374 nan 8.240 nan 0.000 0.424 139 E N 0.602 120.540 120.200 -0.437 0.000 2.072 139 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 139 E C 2.337 178.414 176.600 -0.871 0.000 0.985 139 E CA 0.824 56.664 56.400 -0.934 0.000 0.801 139 E CB -0.185 29.075 29.700 -0.733 0.000 0.750 139 E HN 0.612 nan 8.360 nan 0.000 0.452 140 E N 1.090 121.073 120.200 -0.361 0.000 2.070 140 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 140 E C 2.160 178.665 176.600 -0.159 0.000 1.004 140 E CA 1.464 57.766 56.400 -0.163 0.000 0.805 140 E CB 0.164 29.818 29.700 -0.076 0.000 0.744 140 E HN 0.043 nan 8.360 nan 0.000 0.451 141 V N 1.133 120.947 119.914 -0.167 0.000 2.244 141 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 141 V C 2.651 178.672 176.094 -0.122 0.000 1.042 141 V CA 1.638 63.878 62.300 -0.101 0.000 1.006 141 V CB -0.549 31.244 31.823 -0.050 0.000 0.641 141 V HN 0.445 nan 8.190 nan 0.000 0.446 142 V N -2.270 117.530 119.914 -0.190 0.000 2.392 142 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 142 V C 2.335 178.322 176.094 -0.178 0.000 1.059 142 V CA 1.968 64.178 62.300 -0.151 0.000 1.051 142 V CB -1.176 30.544 31.823 -0.172 0.000 0.658 142 V HN 0.340 nan 8.190 nan 0.000 0.455 143 F N 1.343 121.034 119.950 -0.430 0.000 2.163 143 F HA 0.111 4.638 4.527 -0.000 0.000 0.297 143 F C 2.748 178.179 175.800 -0.615 0.000 1.094 143 F CA 1.496 58.965 58.000 -0.885 0.000 1.290 143 F CB -1.090 37.333 39.000 -0.961 0.000 1.017 143 F HN 0.178 nan 8.300 nan 0.000 0.483 144 R N 0.676 121.111 120.500 -0.108 0.000 2.073 144 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 144 R C 2.051 178.332 176.300 -0.030 0.000 1.134 144 R CA 1.872 57.948 56.100 -0.040 0.000 0.952 144 R CB -0.376 29.919 30.300 -0.009 0.000 0.850 144 R HN 0.316 nan 8.270 nan 0.000 0.433 145 Q N -0.473 119.306 119.800 -0.035 0.000 2.096 145 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 145 Q C 2.067 178.083 176.000 0.027 0.000 0.982 145 Q CA 2.252 58.058 55.803 0.006 0.000 0.850 145 Q CB -0.074 28.672 28.738 0.012 0.000 0.901 145 Q HN 0.408 nan 8.270 nan 0.000 0.422 146 T N 1.065 115.601 114.554 -0.030 0.000 2.777 146 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 146 T C 1.696 176.476 174.700 0.134 0.000 1.040 146 T CA 1.304 63.424 62.100 0.033 0.000 1.141 146 T CB -0.123 68.677 68.868 -0.114 0.000 0.868 146 T HN 0.241 nan 8.240 nan 0.000 0.444 147 K N 1.150 121.566 120.400 0.027 0.000 2.063 147 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 147 K C 2.482 179.216 176.600 0.223 0.000 1.048 147 K CA 1.239 57.692 56.287 0.277 0.000 0.928 147 K CB -0.323 32.328 32.500 0.252 0.000 0.713 147 K HN 0.277 nan 8.250 nan 0.000 0.442 148 A N 1.183 124.085 122.820 0.138 0.000 1.902 148 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 148 A C 2.064 179.719 177.584 0.118 0.000 1.181 148 A CA 1.548 53.651 52.037 0.109 0.000 0.623 148 A CB -0.525 18.518 19.000 0.071 0.000 0.818 148 A HN 0.360 nan 8.150 nan 0.000 0.443 149 I N -0.437 120.224 120.570 0.151 0.000 2.353 149 I HA -0.210 3.959 4.170 -0.000 0.000 0.248 149 I C 2.915 179.140 176.117 0.181 0.000 1.119 149 I CA 0.870 62.252 61.300 0.136 0.000 1.417 149 I CB -0.293 37.813 38.000 0.176 0.000 1.078 149 I HN 0.341 nan 8.210 nan 0.000 0.421 150 A N 0.870 123.922 122.820 0.387 0.000 1.972 150 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 150 A C 2.499 180.243 177.584 0.265 0.000 1.169 150 A CA 1.731 54.083 52.037 0.524 0.000 0.635 150 A CB -0.742 18.597 19.000 0.565 0.000 0.810 150 A HN 0.428 nan 8.150 nan 0.000 0.446 151 A N -1.112 121.819 122.820 0.185 0.000 2.125 151 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 151 A C 1.753 179.372 177.584 0.057 0.000 1.156 151 A CA 1.590 53.695 52.037 0.112 0.000 0.671 151 A CB -0.107 18.950 19.000 0.094 0.000 0.794 151 A HN 0.306 nan 8.150 nan 0.000 0.459 152 K N -0.877 119.539 120.400 0.026 0.000 2.413 152 K HA 0.335 4.655 4.320 -0.000 0.000 0.204 152 K C -0.648 175.892 176.600 -0.099 0.000 1.041 152 K CA 0.182 56.451 56.287 -0.031 0.000 1.082 152 K CB 0.944 33.420 32.500 -0.040 0.000 0.871 152 K HN 0.220 nan 8.250 nan 0.000 0.535 153 V N 3.424 123.256 119.914 -0.136 0.000 2.540 153 V HA 0.190 4.310 4.120 -0.000 0.000 0.302 153 V C 0.596 176.568 176.094 -0.203 0.000 1.035 153 V CA -0.743 61.362 62.300 -0.326 0.000 0.873 153 V CB 1.810 33.144 31.823 -0.814 0.000 0.992 153 V HN 0.264 nan 8.190 nan 0.000 0.428 154 N N 1.730 120.325 118.700 -0.175 0.000 2.273 154 N HA 0.088 4.827 4.740 -0.000 0.000 0.192 154 N C -0.155 175.342 175.510 -0.023 0.000 1.132 154 N CA -0.073 52.956 53.050 -0.035 0.000 0.887 154 N CB 0.923 39.397 38.487 -0.021 0.000 1.048 154 N HN 0.600 nan 8.380 nan 0.000 0.490 155 D N -0.333 119.971 120.400 -0.160 0.000 2.549 155 D HA 0.215 4.854 4.640 -0.000 0.000 0.251 155 D C -0.743 175.438 176.300 -0.198 0.000 1.153 155 D CA -0.608 53.344 54.000 -0.080 0.000 0.861 155 D CB 0.546 41.303 40.800 -0.073 0.000 1.207 155 D HN 0.033 nan 8.370 nan 0.000 0.543 156 W N 2.245 123.544 121.300 -0.003 0.000 3.278 156 W HA 0.050 4.710 4.660 0.000 0.000 0.308 156 W C 2.300 178.820 176.519 0.002 0.000 1.253 156 W CA 0.090 57.439 57.345 0.007 0.000 1.759 156 W CB -0.012 29.462 29.460 0.023 0.000 1.093 156 W HN 0.443 nan 8.180 nan 0.000 0.648 157 S N 0.442 116.227 115.700 0.141 0.000 2.374 157 S HA -0.266 4.204 4.470 -0.000 0.000 0.227 157 S C 1.173 175.796 174.600 0.038 0.000 1.037 157 S CA 1.693 59.943 58.200 0.083 0.000 1.024 157 S CB -0.830 62.390 63.200 0.033 0.000 0.861 157 S HN 0.453 nan 8.310 nan 0.000 0.456 158 N N 0.623 119.302 118.700 -0.035 0.000 2.295 158 N HA 0.333 5.073 4.740 -0.000 0.000 0.221 158 N C -1.194 174.262 175.510 -0.089 0.000 1.129 158 N CA -0.201 52.775 53.050 -0.124 0.000 0.836 158 N CB 0.864 39.216 38.487 -0.225 0.000 1.040 158 N HN 0.188 nan 8.380 nan 0.000 0.494 159 V N 1.183 121.129 119.914 0.054 0.000 2.513 159 V HA 0.407 4.527 4.120 -0.000 0.000 0.299 159 V C -0.128 176.117 176.094 0.252 0.000 1.035 159 V CA -0.767 61.617 62.300 0.139 0.000 0.889 159 V CB 2.104 34.026 31.823 0.164 0.000 0.988 159 V HN -0.215 nan 8.190 nan 0.000 0.440 160 V N 5.965 126.045 119.914 0.276 0.000 2.531 160 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 160 V C -0.229 175.998 176.094 0.221 0.000 1.034 160 V CA -0.418 62.037 62.300 0.259 0.000 0.865 160 V CB 1.884 33.878 31.823 0.285 0.000 0.995 160 V HN 0.672 nan 8.190 nan 0.000 0.424 161 I N 3.937 124.622 120.570 0.192 0.000 2.385 161 I HA 0.703 4.873 4.170 -0.000 0.000 0.294 161 I C 0.408 176.595 176.117 0.117 0.000 0.988 161 I CA -0.296 61.101 61.300 0.162 0.000 1.265 161 I CB 1.682 39.771 38.000 0.149 0.000 1.388 161 I HN 0.686 nan 8.210 nan 0.000 0.480 162 A N 6.229 129.112 122.820 0.105 0.000 2.330 162 A HA 0.475 4.795 4.320 -0.000 0.000 0.313 162 A C -1.301 176.336 177.584 0.088 0.000 1.124 162 A CA -0.411 51.682 52.037 0.093 0.000 0.774 162 A CB 0.759 19.798 19.000 0.065 0.000 1.198 162 A HN 0.621 nan 8.150 nan 0.000 0.465 163 Y N 1.886 122.179 120.300 -0.011 0.000 2.326 163 Y HA 0.495 5.045 4.550 -0.000 0.000 0.337 163 Y C -0.090 175.798 175.900 -0.021 0.000 1.023 163 Y CA -0.349 57.748 58.100 -0.006 0.000 1.143 163 Y CB 0.945 39.406 38.460 0.001 0.000 1.183 163 Y HN 0.686 nan 8.280 nan 0.000 0.485 164 E N 8.678 128.433 120.200 -0.742 0.000 2.113 164 E HA 0.229 4.579 4.350 -0.000 0.000 0.273 164 E C -2.467 173.524 176.600 -1.015 0.000 0.924 164 E CA -2.322 53.625 56.400 -0.754 0.000 0.764 164 E CB 1.211 30.607 29.700 -0.506 0.000 1.104 164 E HN 0.465 nan 8.360 nan 0.000 0.406 165 P HA 0.018 nan 4.420 nan 0.000 0.220 165 P C 0.890 177.668 177.300 -0.870 0.000 1.806 165 P CA 0.006 62.596 63.100 -0.850 0.000 0.976 165 P CB 0.155 31.452 31.700 -0.672 0.000 1.952 166 V N 0.962 120.598 119.914 -0.463 0.000 2.439 166 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 166 V C 2.347 178.333 176.094 -0.181 0.000 1.074 166 V CA 2.061 64.200 62.300 -0.268 0.000 1.076 166 V CB -1.458 30.291 31.823 -0.124 0.000 0.664 166 V HN 0.533 nan 8.190 nan 0.000 0.461 167 W N 0.774 122.050 121.300 -0.040 0.000 2.387 167 W HA -0.046 4.614 4.660 -0.000 0.000 0.272 167 W C 2.022 178.545 176.519 0.006 0.000 1.224 167 W CA 0.923 58.265 57.345 -0.005 0.000 1.210 167 W CB -0.977 28.496 29.460 0.022 0.000 1.125 167 W HN 0.331 nan 8.180 nan 0.000 0.572 168 A N 1.034 123.530 122.820 -0.540 0.000 2.208 168 A HA 0.132 4.452 4.320 -0.000 0.000 0.209 168 A C 0.953 178.429 177.584 -0.180 0.000 1.161 168 A CA 0.274 52.052 52.037 -0.431 0.000 0.782 168 A CB -0.498 18.015 19.000 -0.813 0.000 0.816 168 A HN 0.069 nan 8.150 nan 0.000 0.477 169 I N -0.170 120.314 120.570 -0.143 0.000 2.575 169 I HA 0.329 4.499 4.170 -0.000 0.000 0.285 169 I C 1.633 177.735 176.117 -0.024 0.000 1.085 169 I CA 1.084 62.335 61.300 -0.081 0.000 1.403 169 I CB -0.281 37.672 38.000 -0.078 0.000 1.409 169 I HN 0.426 nan 8.210 nan 0.000 0.557 170 G N 4.107 112.897 108.800 -0.017 0.000 2.180 170 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.263 170 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.263 170 G C 0.969 175.881 174.900 0.020 0.000 0.989 170 G CA 0.954 46.055 45.100 0.002 0.000 0.692 170 G HN 0.680 nan 8.290 nan 0.000 0.526 171 T N -1.441 113.130 114.554 0.028 0.000 3.037 171 T HA 0.432 4.782 4.350 -0.000 0.000 0.251 171 T C 2.210 176.939 174.700 0.048 0.000 1.079 171 T CA 2.286 64.421 62.100 0.058 0.000 1.067 171 T CB -0.346 68.588 68.868 0.110 0.000 0.948 171 T HN 2.020 nan 8.240 nan 0.000 0.496 172 G N 1.622 110.438 108.800 0.027 0.000 2.399 172 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 172 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 172 G C 0.099 175.014 174.900 0.024 0.000 1.096 172 G CA 0.290 45.404 45.100 0.024 0.000 0.650 172 G HN 0.818 nan 8.290 nan 0.000 0.512 173 K N 0.722 121.146 120.400 0.040 0.000 2.328 173 K HA 0.747 5.067 4.320 -0.000 0.000 0.246 173 K C 0.306 176.926 176.600 0.034 0.000 0.955 173 K CA -0.042 56.271 56.287 0.043 0.000 0.817 173 K CB 2.102 34.642 32.500 0.066 0.000 1.208 173 K HN 0.445 nan 8.250 nan 0.000 0.432 174 T N -1.292 113.273 114.554 0.018 0.000 2.833 174 T HA 0.542 4.892 4.350 -0.000 0.000 0.292 174 T C 0.431 175.150 174.700 0.032 0.000 1.031 174 T CA -0.727 61.355 62.100 -0.029 0.000 0.937 174 T CB 0.744 69.609 68.868 -0.005 0.000 1.256 174 T HN 0.741 nan 8.240 nan 0.000 0.551 175 A N 1.418 124.229 122.820 -0.015 0.000 2.388 175 A HA 0.549 4.869 4.320 -0.000 0.000 0.257 175 A C 1.033 178.720 177.584 0.173 0.000 1.095 175 A CA -0.284 51.885 52.037 0.220 0.000 0.791 175 A CB -0.539 18.613 19.000 0.254 0.000 1.029 175 A HN 1.161 nan 8.150 nan 0.000 0.489 176 T N 0.285 114.954 114.554 0.191 0.000 2.849 176 T HA 0.397 4.747 4.350 -0.000 0.000 0.284 176 T C -1.933 172.779 174.700 0.021 0.000 1.004 176 T CA -1.269 60.882 62.100 0.085 0.000 1.021 176 T CB 0.705 69.621 68.868 0.080 0.000 1.013 176 T HN 0.311 nan 8.240 nan 0.000 0.527 177 P HA -0.111 nan 4.420 nan 0.000 0.216 177 P C 1.744 179.005 177.300 -0.064 0.000 1.150 177 P CA 0.902 63.946 63.100 -0.094 0.000 0.837 177 P CB 0.070 31.735 31.700 -0.058 0.000 0.786 178 Q N 0.084 119.876 119.800 -0.013 0.000 2.050 178 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 178 Q C 2.232 178.247 176.000 0.024 0.000 0.980 178 Q CA 1.838 57.642 55.803 0.001 0.000 0.840 178 Q CB -0.919 27.825 28.738 0.011 0.000 0.898 178 Q HN 0.277 nan 8.270 nan 0.000 0.424 179 Q N -0.694 119.147 119.800 0.069 0.000 2.096 179 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 179 Q C 2.030 178.134 176.000 0.174 0.000 0.982 179 Q CA 1.421 57.303 55.803 0.132 0.000 0.850 179 Q CB -0.294 28.592 28.738 0.247 0.000 0.901 179 Q HN 0.503 nan 8.270 nan 0.000 0.422 180 A N 0.897 123.794 122.820 0.128 0.000 1.877 180 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 180 A C 2.062 179.657 177.584 0.018 0.000 1.186 180 A CA 1.723 53.825 52.037 0.108 0.000 0.620 180 A CB -0.581 18.217 19.000 -0.337 0.000 0.822 180 A HN 0.280 nan 8.150 nan 0.000 0.443 181 Q N 0.442 120.202 119.800 -0.068 0.000 2.124 181 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 181 Q C 1.313 177.333 176.000 0.035 0.000 0.977 181 Q CA 2.187 57.961 55.803 -0.048 0.000 0.850 181 Q CB -0.450 28.259 28.738 -0.048 0.000 0.901 181 Q HN 0.622 nan 8.270 nan 0.000 0.429 182 D N -0.787 119.632 120.400 0.032 0.000 2.123 182 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 182 D C 1.861 178.172 176.300 0.018 0.000 0.992 182 D CA 1.501 55.516 54.000 0.026 0.000 0.833 182 D CB -0.092 40.714 40.800 0.010 0.000 0.954 182 D HN 0.205 nan 8.370 nan 0.000 0.455 183 V N 0.720 120.631 119.914 -0.004 0.000 2.270 183 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 183 V C 2.151 178.215 176.094 -0.050 0.000 1.043 183 V CA 1.589 63.806 62.300 -0.139 0.000 1.014 183 V CB -0.589 30.934 31.823 -0.500 0.000 0.645 183 V HN 0.158 nan 8.190 nan 0.000 0.447 184 H N 0.332 119.341 119.070 -0.102 0.000 2.319 184 H HA -0.197 4.358 4.556 -0.000 0.000 0.297 184 H C 2.280 177.624 175.328 0.026 0.000 1.097 184 H CA 2.231 58.273 56.048 -0.010 0.000 1.285 184 H CB -0.212 29.576 29.762 0.043 0.000 1.368 184 H HN 0.349 nan 8.280 nan 0.000 0.495 185 K N 0.112 120.605 120.400 0.155 0.000 2.026 185 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 185 K C 2.353 179.021 176.600 0.113 0.000 1.048 185 K CA 1.127 57.478 56.287 0.107 0.000 0.929 185 K CB -0.162 32.383 32.500 0.076 0.000 0.713 185 K HN 0.266 nan 8.250 nan 0.000 0.439 186 A N 1.127 124.021 122.820 0.124 0.000 1.940 186 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 186 A C 2.054 179.843 177.584 0.343 0.000 1.176 186 A CA 1.424 53.589 52.037 0.213 0.000 0.631 186 A CB -0.585 18.525 19.000 0.183 0.000 0.814 186 A HN 0.397 nan 8.150 nan 0.000 0.446 187 L N -0.480 120.903 121.223 0.266 0.000 2.027 187 L HA -0.054 4.285 4.340 -0.000 0.000 0.206 187 L C 2.477 179.471 176.870 0.205 0.000 1.074 187 L CA 2.195 57.222 54.840 0.313 0.000 0.745 187 L CB -0.530 41.596 42.059 0.112 0.000 0.898 187 L HN 0.450 nan 8.230 nan 0.000 0.433 188 R N -0.869 119.701 120.500 0.116 0.000 2.083 188 R HA -0.252 4.088 4.340 -0.000 0.000 0.237 188 R C 2.415 178.737 176.300 0.036 0.000 1.137 188 R CA 2.097 58.233 56.100 0.060 0.000 0.951 188 R CB -0.373 29.959 30.300 0.054 0.000 0.851 188 R HN 0.585 nan 8.270 nan 0.000 0.434 189 Q N -0.682 119.154 119.800 0.059 0.000 2.096 189 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 189 Q C 1.814 177.784 176.000 -0.050 0.000 0.982 189 Q CA 2.020 57.829 55.803 0.011 0.000 0.850 189 Q CB -0.330 28.435 28.738 0.045 0.000 0.901 189 Q HN 0.543 nan 8.270 nan 0.000 0.422 190 W N 0.962 122.130 121.300 -0.221 0.000 2.358 190 W HA -0.180 4.480 4.660 -0.000 0.000 0.303 190 W C 1.706 178.039 176.519 -0.310 0.000 1.208 190 W CA 1.700 58.787 57.345 -0.430 0.000 1.274 190 W CB -0.224 28.692 29.460 -0.907 0.000 1.138 190 W HN 0.145 nan 8.180 nan 0.000 0.515 191 I N -0.441 120.109 120.570 -0.033 0.000 2.226 191 I HA -0.389 3.781 4.170 -0.000 0.000 0.245 191 I C 2.388 178.309 176.117 -0.326 0.000 1.100 191 I CA 1.432 62.612 61.300 -0.200 0.000 1.374 191 I CB -0.968 36.954 38.000 -0.129 0.000 1.057 191 I HN -0.006 nan 8.210 nan 0.000 0.413 192 C N 0.516 119.678 119.300 -0.229 0.000 2.422 192 C HA -0.127 4.332 4.460 -0.000 0.000 0.279 192 C C 2.657 177.496 174.990 -0.251 0.000 1.305 192 C CA 0.868 59.765 59.018 -0.202 0.000 1.757 192 C CB -1.040 26.622 27.740 -0.129 0.000 1.962 192 C HN 0.495 nan 8.230 nan 0.000 0.499 193 E N 0.387 120.386 120.200 -0.335 0.000 2.086 193 E HA -0.050 4.299 4.350 -0.000 0.000 0.190 193 E C 1.854 178.174 176.600 -0.466 0.000 0.975 193 E CA 0.682 56.866 56.400 -0.360 0.000 0.813 193 E CB -0.028 29.454 29.700 -0.363 0.000 0.768 193 E HN 0.619 nan 8.360 nan 0.000 0.457 194 N N -0.259 117.989 118.700 -0.754 0.000 2.405 194 N HA 0.099 4.839 4.740 -0.000 0.000 0.175 194 N C 1.507 176.702 175.510 -0.525 0.000 1.051 194 N CA 0.610 53.186 53.050 -0.791 0.000 0.899 194 N CB 0.880 38.455 38.487 -1.520 0.000 1.000 194 N HN 0.150 nan 8.380 nan 0.000 0.451 195 I N -0.378 119.914 120.570 -0.463 0.000 3.341 195 I HA 0.087 4.257 4.170 -0.000 0.000 0.243 195 I C -0.291 175.704 176.117 -0.203 0.000 1.094 195 I CA 0.261 61.392 61.300 -0.282 0.000 1.507 195 I CB 0.529 38.312 38.000 -0.360 0.000 1.441 195 I HN -0.094 nan 8.210 nan 0.000 0.465 196 D N -1.127 119.139 120.400 -0.224 0.000 2.751 196 D HA 0.325 4.965 4.640 -0.000 0.000 0.236 196 D C 0.064 176.276 176.300 -0.147 0.000 1.196 196 D CA 0.059 53.968 54.000 -0.151 0.000 0.741 196 D CB 1.090 41.833 40.800 -0.096 0.000 1.474 196 D HN 0.143 nan 8.370 nan 0.000 0.452 197 A N 2.902 125.657 122.820 -0.110 0.000 1.858 197 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 197 A C 1.771 179.312 177.584 -0.071 0.000 1.190 197 A CA 1.597 53.580 52.037 -0.089 0.000 0.617 197 A CB -0.454 18.505 19.000 -0.068 0.000 0.827 197 A HN 0.602 nan 8.150 nan 0.000 0.443 198 K N -0.455 119.913 120.400 -0.054 0.000 2.057 198 K HA -0.086 4.233 4.320 -0.000 0.000 0.207 198 K C 1.943 178.519 176.600 -0.039 0.000 1.049 198 K CA 1.442 57.709 56.287 -0.033 0.000 0.931 198 K CB -0.455 32.036 32.500 -0.015 0.000 0.714 198 K HN 0.319 nan 8.250 nan 0.000 0.440 199 V N 0.957 120.830 119.914 -0.068 0.000 2.255 199 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 199 V C 2.441 178.460 176.094 -0.126 0.000 1.051 199 V CA 2.275 64.513 62.300 -0.103 0.000 1.018 199 V CB -1.125 30.562 31.823 -0.228 0.000 0.641 199 V HN 0.516 nan 8.190 nan 0.000 0.445 200 G N 0.310 109.021 108.800 -0.148 0.000 2.469 200 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 200 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 200 G C 1.395 176.263 174.900 -0.053 0.000 1.150 200 G CA 1.052 46.083 45.100 -0.115 0.000 0.763 200 G HN 0.531 nan 8.290 nan 0.000 0.561 201 N N 0.547 119.223 118.700 -0.040 0.000 2.396 201 N HA -0.071 4.668 4.740 -0.000 0.000 0.180 201 N C 2.322 177.836 175.510 0.007 0.000 1.028 201 N CA 1.429 54.472 53.050 -0.012 0.000 0.893 201 N CB 0.048 38.528 38.487 -0.012 0.000 0.967 201 N HN 0.505 nan 8.380 nan 0.000 0.440 202 S N -0.674 115.031 115.700 0.008 0.000 2.526 202 S HA 0.189 4.659 4.470 -0.000 0.000 0.220 202 S C 0.587 175.219 174.600 0.054 0.000 1.017 202 S CA -0.494 57.727 58.200 0.034 0.000 0.930 202 S CB 0.156 63.378 63.200 0.037 0.000 0.856 202 S HN 0.106 nan 8.310 nan 0.000 0.497 203 I N 3.408 124.002 120.570 0.041 0.000 2.471 203 I HA 0.346 4.515 4.170 -0.000 0.000 0.286 203 I C -0.193 175.974 176.117 0.084 0.000 1.079 203 I CA -0.590 60.754 61.300 0.072 0.000 1.398 203 I CB 0.474 38.489 38.000 0.025 0.000 1.403 203 I HN 0.000 nan 8.210 nan 0.000 0.530 204 R N 7.545 128.112 120.500 0.112 0.000 2.347 204 R HA 0.440 4.780 4.340 -0.000 0.000 0.304 204 R C -0.828 175.537 176.300 0.108 0.000 1.072 204 R CA 0.253 56.417 56.100 0.106 0.000 0.980 204 R CB 0.194 30.556 30.300 0.104 0.000 0.986 204 R HN 0.570 nan 8.270 nan 0.000 0.448 205 I N 3.715 124.351 120.570 0.110 0.000 2.390 205 I HA 0.187 4.357 4.170 -0.000 0.000 0.283 205 I C 0.074 176.305 176.117 0.190 0.000 1.016 205 I CA -0.611 60.746 61.300 0.094 0.000 1.151 205 I CB 1.394 39.400 38.000 0.010 0.000 1.293 205 I HN 0.413 nan 8.210 nan 0.000 0.458 206 Q N 4.167 124.068 119.800 0.168 0.000 2.260 206 Q HA 0.284 4.624 4.340 -0.000 0.000 0.238 206 Q C -1.054 175.229 176.000 0.473 0.000 0.948 206 Q CA -0.617 55.314 55.803 0.213 0.000 0.895 206 Q CB 1.879 30.677 28.738 0.099 0.000 1.218 206 Q HN 0.485 nan 8.270 nan 0.000 0.470 207 Y N -0.276 120.253 120.300 0.382 0.000 2.341 207 Y HA 0.447 4.997 4.550 -0.000 0.000 0.340 207 Y C 0.474 176.572 175.900 0.329 0.000 0.997 207 Y CA -0.716 57.664 58.100 0.467 0.000 1.149 207 Y CB 1.072 39.766 38.460 0.390 0.000 1.171 207 Y HN 0.713 nan 8.280 nan 0.000 0.494 208 G N 4.105 112.711 108.800 -0.323 0.000 3.707 208 G HA2 0.362 4.322 3.960 -0.000 0.000 0.286 208 G HA3 0.362 4.322 3.960 -0.000 0.000 0.286 208 G C 0.399 174.925 174.900 -0.623 0.000 1.112 208 G CA 0.121 45.008 45.100 -0.355 0.000 0.861 208 G HN 0.995 nan 8.290 nan 0.000 0.534 209 G N -0.078 107.946 108.800 -1.294 0.000 2.543 209 G HA2 0.388 4.348 3.960 -0.000 0.000 0.267 209 G HA3 0.388 4.348 3.960 -0.000 0.000 0.267 209 G C 0.131 174.810 174.900 -0.368 0.000 1.406 209 G CA -0.249 44.325 45.100 -0.877 0.000 1.048 209 G HN 0.234 nan 8.290 nan 0.000 0.548 210 S N -0.935 114.692 115.700 -0.121 0.000 2.481 210 S HA 0.331 4.801 4.470 -0.000 0.000 0.282 210 S C -0.261 174.359 174.600 0.033 0.000 1.243 210 S CA -0.477 57.700 58.200 -0.039 0.000 1.078 210 S CB -0.363 62.821 63.200 -0.026 0.000 0.916 210 S HN 0.458 nan 8.310 nan 0.000 0.495 211 V N 6.106 125.992 119.914 -0.047 0.000 2.407 211 V HA 0.568 4.688 4.120 -0.000 0.000 0.291 211 V C 0.497 176.514 176.094 -0.130 0.000 1.018 211 V CA -0.672 61.539 62.300 -0.148 0.000 0.842 211 V CB 1.219 32.836 31.823 -0.343 0.000 0.996 211 V HN 0.985 nan 8.190 nan 0.000 0.426 212 T N 1.543 116.027 114.554 -0.116 0.000 2.858 212 T HA 0.733 5.083 4.350 -0.000 0.000 0.285 212 T C 1.084 175.736 174.700 -0.079 0.000 1.052 212 T CA 0.018 62.075 62.100 -0.073 0.000 1.009 212 T CB 2.141 70.982 68.868 -0.044 0.000 1.241 212 T HN 0.622 nan 8.240 nan 0.000 0.542 213 A N -0.095 122.696 122.820 -0.048 0.000 2.066 213 A HA 0.421 4.741 4.320 -0.000 0.000 0.218 213 A C 2.366 179.931 177.584 -0.031 0.000 1.157 213 A CA 1.352 53.367 52.037 -0.038 0.000 0.670 213 A CB -1.301 17.681 19.000 -0.031 0.000 0.804 213 A HN 1.210 nan 8.150 nan 0.000 0.453 214 A N 0.800 123.602 122.820 -0.031 0.000 2.072 214 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 214 A C 1.529 179.102 177.584 -0.018 0.000 1.156 214 A CA 1.457 53.481 52.037 -0.021 0.000 0.701 214 A CB -0.303 18.686 19.000 -0.018 0.000 0.816 214 A HN 0.692 nan 8.150 nan 0.000 0.458 215 N N -1.070 117.612 118.700 -0.029 0.000 2.159 215 N HA -0.040 4.700 4.740 -0.000 0.000 0.217 215 N C 1.172 176.669 175.510 -0.022 0.000 1.223 215 N CA 0.760 53.798 53.050 -0.020 0.000 0.896 215 N CB -1.343 37.135 38.487 -0.015 0.000 1.064 215 N HN 0.463 nan 8.380 nan 0.000 0.518 216 C N 0.298 119.566 119.300 -0.053 0.000 2.446 216 C HA 0.168 4.628 4.460 -0.000 0.000 0.277 216 C C 2.191 177.289 174.990 0.181 0.000 1.275 216 C CA 0.426 59.422 59.018 -0.038 0.000 1.727 216 C CB -0.818 26.849 27.740 -0.121 0.000 2.010 216 C HN 0.273 nan 8.230 nan 0.000 0.486 217 K N 1.318 121.777 120.400 0.098 0.000 2.009 217 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 217 K C 2.270 178.915 176.600 0.075 0.000 1.049 217 K CA 2.149 58.485 56.287 0.082 0.000 0.929 217 K CB -0.414 32.105 32.500 0.031 0.000 0.714 217 K HN 0.718 nan 8.250 nan 0.000 0.440 218 E N 0.826 121.057 120.200 0.052 0.000 2.110 218 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 218 E C 1.901 178.530 176.600 0.047 0.000 0.988 218 E CA 0.803 57.222 56.400 0.032 0.000 0.804 218 E CB 0.104 29.811 29.700 0.013 0.000 0.745 218 E HN 0.039 nan 8.360 nan 0.000 0.458 219 L N 0.916 122.199 121.223 0.100 0.000 1.994 219 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 219 L C 2.453 179.425 176.870 0.169 0.000 1.071 219 L CA 2.010 56.927 54.840 0.128 0.000 0.745 219 L CB -1.030 41.191 42.059 0.270 0.000 0.892 219 L HN 0.226 nan 8.230 nan 0.000 0.431 220 A N -1.836 121.170 122.820 0.310 0.000 2.178 220 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 220 A C 2.375 179.965 177.584 0.009 0.000 1.157 220 A CA 1.559 53.688 52.037 0.153 0.000 0.689 220 A CB -0.536 18.581 19.000 0.196 0.000 0.787 220 A HN 0.426 nan 8.150 nan 0.000 0.465 221 S N -0.029 115.680 115.700 0.015 0.000 2.496 221 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 221 S C 0.673 175.260 174.600 -0.021 0.000 0.996 221 S CA 0.056 58.245 58.200 -0.019 0.000 0.927 221 S CB -0.081 63.112 63.200 -0.011 0.000 0.774 221 S HN 0.591 nan 8.310 nan 0.000 0.524 222 Q N 1.548 121.333 119.800 -0.024 0.000 2.300 222 Q HA 0.113 4.453 4.340 -0.000 0.000 0.280 222 Q C -1.748 174.237 176.000 -0.025 0.000 1.033 222 Q CA -1.574 54.206 55.803 -0.040 0.000 0.903 222 Q CB -0.132 28.554 28.738 -0.087 0.000 1.195 222 Q HN 0.103 nan 8.270 nan 0.000 0.386 223 P HA -0.165 nan 4.420 nan 0.000 0.216 223 P C -0.247 177.070 177.300 0.028 0.000 1.150 223 P CA 1.485 64.588 63.100 0.006 0.000 0.843 223 P CB 0.351 32.056 31.700 0.009 0.000 0.787 224 D N -2.101 118.322 120.400 0.038 0.000 2.440 224 D HA 0.158 4.797 4.640 -0.000 0.000 0.216 224 D C 0.178 176.578 176.300 0.167 0.000 1.150 224 D CA -0.021 54.041 54.000 0.102 0.000 0.832 224 D CB 0.030 40.912 40.800 0.137 0.000 0.992 224 D HN 0.154 nan 8.370 nan 0.000 0.502 225 I N 1.406 121.999 120.570 0.038 0.000 2.304 225 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 225 I C 0.217 176.377 176.117 0.072 0.000 1.018 225 I CA -0.239 61.068 61.300 0.012 0.000 1.260 225 I CB 1.399 39.278 38.000 -0.203 0.000 1.390 225 I HN -0.117 nan 8.210 nan 0.000 0.475 226 D N 5.493 125.958 120.400 0.107 0.000 2.368 226 D HA 0.294 4.934 4.640 -0.000 0.000 0.218 226 D C 0.756 176.979 176.300 -0.128 0.000 1.112 226 D CA 0.323 54.379 54.000 0.093 0.000 0.834 226 D CB 1.190 42.047 40.800 0.095 0.000 0.953 226 D HN 0.822 nan 8.370 nan 0.000 0.505 227 G N -0.058 108.491 108.800 -0.418 0.000 2.356 227 G HA2 0.283 4.242 3.960 -0.000 0.000 0.266 227 G HA3 0.283 4.242 3.960 -0.000 0.000 0.266 227 G C -1.841 172.525 174.900 -0.889 0.000 1.312 227 G CA -0.992 43.463 45.100 -1.075 0.000 0.922 227 G HN 0.020 nan 8.290 nan 0.000 0.480 228 F N -0.912 118.952 119.950 -0.143 0.000 2.631 228 F HA 0.714 5.240 4.527 -0.000 0.000 0.308 228 F C -0.546 175.260 175.800 0.010 0.000 1.097 228 F CA -0.869 57.148 58.000 0.028 0.000 0.952 228 F CB 2.218 41.270 39.000 0.088 0.000 1.307 228 F HN 0.477 nan 8.300 nan 0.000 0.450 229 L N 3.511 124.871 121.223 0.228 0.000 2.301 229 L HA 0.706 5.045 4.340 -0.000 0.000 0.278 229 L C -1.119 175.829 176.870 0.130 0.000 1.022 229 L CA -0.638 54.278 54.840 0.128 0.000 0.854 229 L CB 0.704 42.807 42.059 0.073 0.000 1.226 229 L HN 0.383 nan 8.230 nan 0.000 0.429 230 V N 5.325 125.340 119.914 0.168 0.000 2.567 230 V HA 0.679 4.799 4.120 -0.000 0.000 0.289 230 V C 0.987 177.109 176.094 0.047 0.000 1.049 230 V CA 0.224 62.599 62.300 0.125 0.000 0.969 230 V CB 0.807 32.782 31.823 0.254 0.000 0.995 230 V HN 0.865 nan 8.190 nan 0.000 0.471 231 G N 2.513 111.324 108.800 0.018 0.000 3.226 231 G HA2 0.347 4.307 3.960 -0.000 0.000 0.190 231 G HA3 0.347 4.307 3.960 -0.000 0.000 0.190 231 G C 1.370 176.260 174.900 -0.017 0.000 1.988 231 G CA 0.405 45.509 45.100 0.006 0.000 0.859 231 G HN 0.930 nan 8.290 nan 0.000 0.631 232 G N 0.914 109.700 108.800 -0.023 0.000 2.547 232 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.221 232 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.221 232 G C 1.979 176.852 174.900 -0.045 0.000 1.140 232 G CA 2.061 47.139 45.100 -0.036 0.000 0.760 232 G HN 0.933 nan 8.290 nan 0.000 0.583 233 A N 0.942 123.748 122.820 -0.022 0.000 2.125 233 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 233 A C 2.590 180.173 177.584 -0.001 0.000 1.156 233 A CA 2.189 54.230 52.037 0.007 0.000 0.671 233 A CB -0.553 18.475 19.000 0.046 0.000 0.794 233 A HN 0.869 nan 8.150 nan 0.000 0.459 234 S N -0.584 115.037 115.700 -0.131 0.000 2.555 234 S HA 0.090 4.560 4.470 -0.000 0.000 0.230 234 S C 1.221 175.613 174.600 -0.347 0.000 0.978 234 S CA 0.885 58.794 58.200 -0.486 0.000 0.934 234 S CB -0.460 62.405 63.200 -0.558 0.000 0.766 234 S HN 0.484 nan 8.310 nan 0.000 0.533 235 L N -0.425 120.666 121.223 -0.221 0.000 2.640 235 L HA 0.415 4.755 4.340 -0.000 0.000 0.230 235 L C 0.562 177.444 176.870 0.020 0.000 1.123 235 L CA 0.010 54.691 54.840 -0.265 0.000 0.900 235 L CB -0.037 41.855 42.059 -0.278 0.000 1.146 235 L HN 0.117 nan 8.230 nan 0.000 0.484 236 K N -0.510 119.939 120.400 0.081 0.000 2.395 236 K HA 0.375 4.695 4.320 -0.000 0.000 0.245 236 K C -1.935 174.520 176.600 -0.243 0.000 1.017 236 K CA -1.865 54.452 56.287 0.049 0.000 0.852 236 K CB 1.792 34.262 32.500 -0.050 0.000 1.311 236 K HN -0.436 nan 8.250 nan 0.000 0.452 237 P HA -0.248 nan 4.420 nan 0.000 0.217 237 P C 0.854 177.986 177.300 -0.280 0.000 1.148 237 P CA 1.254 63.800 63.100 -0.924 0.000 0.828 237 P CB 0.222 31.407 31.700 -0.859 0.000 0.783 238 E N -1.219 118.880 120.200 -0.168 0.000 2.233 238 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 238 E C 1.665 178.305 176.600 0.066 0.000 1.004 238 E CA 0.755 57.127 56.400 -0.046 0.000 0.819 238 E CB -0.643 29.038 29.700 -0.031 0.000 0.738 238 E HN 0.108 nan 8.360 nan 0.000 0.478 239 F N 0.865 120.783 119.950 -0.053 0.000 2.161 239 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 239 F C 1.980 177.802 175.800 0.037 0.000 1.089 239 F CA 1.251 59.263 58.000 0.019 0.000 1.282 239 F CB -0.497 38.553 39.000 0.085 0.000 1.010 239 F HN -0.074 nan 8.300 nan 0.000 0.485 240 V N 0.292 120.206 119.914 0.001 0.000 2.295 240 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 240 V C 2.265 178.313 176.094 -0.077 0.000 1.049 240 V CA 2.244 64.496 62.300 -0.080 0.000 1.024 240 V CB -0.741 31.071 31.823 -0.018 0.000 0.648 240 V HN 0.265 nan 8.190 nan 0.000 0.447 241 D N -0.053 120.321 120.400 -0.043 0.000 2.149 241 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 241 D C 2.101 178.398 176.300 -0.004 0.000 0.990 241 D CA 1.506 55.492 54.000 -0.023 0.000 0.839 241 D CB -0.072 40.714 40.800 -0.023 0.000 0.948 241 D HN 0.423 nan 8.370 nan 0.000 0.460 242 I N 0.920 121.477 120.570 -0.021 0.000 2.226 242 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 242 I C 2.471 178.652 176.117 0.107 0.000 1.100 242 I CA 0.701 62.011 61.300 0.017 0.000 1.374 242 I CB -0.126 37.868 38.000 -0.010 0.000 1.057 242 I HN -0.049 nan 8.210 nan 0.000 0.413 243 I N 0.961 121.477 120.570 -0.091 0.000 2.361 243 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 243 I C 1.048 177.245 176.117 0.133 0.000 1.133 243 I CA 1.200 62.469 61.300 -0.051 0.000 1.413 243 I CB -0.384 37.456 38.000 -0.267 0.000 1.073 243 I HN 0.316 nan 8.210 nan 0.000 0.424 244 N N 1.072 119.813 118.700 0.069 0.000 2.327 244 N HA 0.191 4.930 4.740 -0.000 0.000 0.231 244 N C 1.438 176.979 175.510 0.050 0.000 1.130 244 N CA 0.357 53.439 53.050 0.053 0.000 0.845 244 N CB 0.525 39.020 38.487 0.012 0.000 1.073 244 N HN 0.210 nan 8.380 nan 0.000 0.496 245 A N 0.834 123.739 122.820 0.142 0.000 1.978 245 A HA -0.119 4.200 4.320 -0.000 0.000 0.220 245 A C 2.115 179.663 177.584 -0.060 0.000 1.170 245 A CA 1.184 53.294 52.037 0.121 0.000 0.636 245 A CB -0.130 19.113 19.000 0.405 0.000 0.810 245 A HN 0.211 nan 8.150 nan 0.000 0.448 246 R N -0.636 119.717 120.500 -0.246 0.000 2.317 246 R HA 0.118 4.457 4.340 -0.000 0.000 0.208 246 R C -0.020 176.176 176.300 -0.172 0.000 0.914 246 R CA -0.082 55.824 56.100 -0.324 0.000 1.060 246 R CB 0.166 30.083 30.300 -0.640 0.000 1.015 246 R HN 0.621 nan 8.270 nan 0.000 0.498 247 Q N 0.924 120.664 119.800 -0.100 0.000 2.286 247 Q HA 0.123 4.463 4.340 -0.000 0.000 0.257 247 Q C 1.074 177.046 176.000 -0.047 0.000 0.941 247 Q CA -0.198 55.569 55.803 -0.060 0.000 0.912 247 Q CB 1.523 30.241 28.738 -0.033 0.000 1.192 247 Q HN 0.202 nan 8.270 nan 0.000 0.410 248 L N 1.455 122.653 121.223 -0.041 0.000 2.083 248 L HA -0.074 4.265 4.340 -0.000 0.000 0.209 248 L C 0.686 177.542 176.870 -0.023 0.000 1.083 248 L CA 0.933 55.753 54.840 -0.032 0.000 0.752 248 L CB -0.207 41.835 42.059 -0.028 0.000 0.899 248 L HN 0.358 nan 8.230 nan 0.000 0.433 249 V N 0.000 119.902 119.914 -0.019 0.000 2.409 249 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 249 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 249 V CB 0.000 31.816 31.823 -0.011 0.000 1.184 249 V HN 0.000 nan 8.190 nan 0.000 0.556