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 3dva_1_H DATA FIRST_RESID 1 DATA SEQUENCE AQMTMVQAIT DALRIELKND PNVLIFGEDV GVNGGVFRAT EGLQAEFGED DATA SEQUENCE RVFDTPLAES GIGGLAIGLA LQGFRPVPEI QFFGFVYEVM DSICGQMARI DATA SEQUENCE RYRTGGRYHM PITIRSPFGG GVHTPELHSD SLEGLVAQQP GLKVVIPSTP DATA SEQUENCE YDAKGLLISA IRDNDPVIFL EHLKLYRSFR QEVPEGEYTI PIGKADIKRE DATA SEQUENCE GKDITIIAYG AMVHESLKAA AELEKEGISA EVVDLRTVQP LDIETIIGSV DATA SEQUENCE EKTGRAIVVQ EAQRQAGIAA NVVAEINERA ILSLEAPVLR VAAPDTVYPF DATA SEQUENCE AQAESVWLPN FKDVIETAKK VMNF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.058 52.037 0.036 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 Q N 1.376 121.192 119.800 0.025 0.000 2.262 2 Q HA 0.376 4.716 4.340 0.001 0.000 0.272 2 Q C -0.411 175.593 176.000 0.008 0.000 1.076 2 Q CA 0.933 56.747 55.803 0.019 0.000 0.905 2 Q CB 0.299 29.047 28.738 0.017 0.000 1.182 2 Q HN 0.671 nan 8.270 nan 0.000 0.390 3 M N 1.083 120.681 119.600 -0.005 0.000 2.572 3 M HA 0.348 4.828 4.480 0.001 0.000 0.299 3 M C 0.236 176.481 176.300 -0.091 0.000 1.205 3 M CA -0.883 54.403 55.300 -0.024 0.000 0.876 3 M CB 2.261 34.864 32.600 0.004 0.000 1.728 3 M HN 0.483 nan 8.290 nan 0.000 0.458 4 T N -1.884 112.615 114.554 -0.092 0.000 2.847 4 T HA 0.359 4.710 4.350 0.001 0.000 0.279 4 T C 0.881 175.509 174.700 -0.120 0.000 0.984 4 T CA -0.815 61.189 62.100 -0.160 0.000 0.988 4 T CB 1.271 70.091 68.868 -0.079 0.000 1.040 4 T HN 0.868 nan 8.240 nan 0.000 0.528 5 M N 0.752 120.264 119.600 -0.147 0.000 2.149 5 M HA -0.082 4.398 4.480 0.001 0.000 0.261 5 M C 2.093 178.452 176.300 0.098 0.000 1.064 5 M CA 1.566 56.848 55.300 -0.030 0.000 1.102 5 M CB -0.416 32.164 32.600 -0.033 0.000 1.369 5 M HN 0.644 nan 8.290 nan 0.000 0.408 6 V N 0.430 120.439 119.914 0.158 0.000 2.295 6 V HA -0.309 3.811 4.120 0.001 0.000 0.246 6 V C 1.954 178.074 176.094 0.043 0.000 1.049 6 V CA 2.127 64.510 62.300 0.139 0.000 1.024 6 V CB -0.466 31.346 31.823 -0.019 0.000 0.648 6 V HN 0.624 nan 8.190 nan 0.000 0.447 7 Q N -0.203 119.607 119.800 0.016 0.000 2.096 7 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 7 Q C 2.359 178.366 176.000 0.012 0.000 0.982 7 Q CA 1.940 57.746 55.803 0.005 0.000 0.850 7 Q CB -0.448 28.289 28.738 -0.001 0.000 0.901 7 Q HN 0.777 nan 8.270 nan 0.000 0.422 8 A N 0.638 123.469 122.820 0.019 0.000 1.933 8 A HA -0.158 4.163 4.320 0.001 0.000 0.218 8 A C 1.982 179.569 177.584 0.004 0.000 1.175 8 A CA 1.040 53.090 52.037 0.021 0.000 0.628 8 A CB -0.503 18.519 19.000 0.037 0.000 0.814 8 A HN 0.300 nan 8.150 nan 0.000 0.444 9 I N -0.622 119.966 120.570 0.030 0.000 2.202 9 I HA -0.196 3.975 4.170 0.001 0.000 0.242 9 I C 2.545 178.640 176.117 -0.036 0.000 1.091 9 I CA 1.698 63.002 61.300 0.008 0.000 1.368 9 I CB -0.620 37.440 38.000 0.100 0.000 1.058 9 I HN 0.235 nan 8.210 nan 0.000 0.410 10 T N -0.313 114.232 114.554 -0.015 0.000 2.788 10 T HA -0.237 4.114 4.350 0.001 0.000 0.268 10 T C 1.533 176.220 174.700 -0.022 0.000 1.044 10 T CA 1.867 63.954 62.100 -0.022 0.000 1.139 10 T CB -0.364 68.499 68.868 -0.009 0.000 0.867 10 T HN 0.349 nan 8.240 nan 0.000 0.454 11 D N 1.017 121.407 120.400 -0.017 0.000 2.117 11 D HA -0.004 4.637 4.640 0.001 0.000 0.197 11 D C 2.220 178.492 176.300 -0.047 0.000 0.987 11 D CA 1.129 55.122 54.000 -0.012 0.000 0.829 11 D CB -0.288 40.513 40.800 0.002 0.000 0.961 11 D HN 0.345 nan 8.370 nan 0.000 0.460 12 A N -0.035 122.732 122.820 -0.089 0.000 1.930 12 A HA -0.069 4.251 4.320 0.001 0.000 0.217 12 A C 2.355 179.846 177.584 -0.154 0.000 1.175 12 A CA 0.913 52.860 52.037 -0.151 0.000 0.627 12 A CB -0.751 18.125 19.000 -0.207 0.000 0.815 12 A HN 0.349 nan 8.150 nan 0.000 0.443 13 L N -1.200 119.939 121.223 -0.142 0.000 2.141 13 L HA -0.136 4.205 4.340 0.001 0.000 0.209 13 L C 2.755 179.534 176.870 -0.151 0.000 1.094 13 L CA 1.607 56.353 54.840 -0.157 0.000 0.763 13 L CB -0.398 41.579 42.059 -0.138 0.000 0.908 13 L HN 0.470 nan 8.230 nan 0.000 0.437 14 R N 0.777 121.233 120.500 -0.074 0.000 2.073 14 R HA -0.111 4.230 4.340 0.001 0.000 0.229 14 R C 2.286 178.583 176.300 -0.005 0.000 1.120 14 R CA 1.246 57.348 56.100 0.004 0.000 0.967 14 R CB -0.138 30.230 30.300 0.112 0.000 0.862 14 R HN 0.256 nan 8.270 nan 0.000 0.436 15 I N 0.929 121.483 120.570 -0.027 0.000 2.226 15 I HA -0.220 3.951 4.170 0.001 0.000 0.245 15 I C 2.013 178.092 176.117 -0.064 0.000 1.100 15 I CA 1.106 62.392 61.300 -0.023 0.000 1.374 15 I CB -0.231 37.741 38.000 -0.046 0.000 1.057 15 I HN 0.236 nan 8.210 nan 0.000 0.413 16 E N 0.661 120.788 120.200 -0.121 0.000 2.152 16 E HA -0.099 4.252 4.350 0.001 0.000 0.192 16 E C 2.331 178.825 176.600 -0.176 0.000 0.983 16 E CA 0.886 57.205 56.400 -0.135 0.000 0.818 16 E CB -0.125 29.485 29.700 -0.150 0.000 0.758 16 E HN 0.498 nan 8.360 nan 0.000 0.467 17 L N 0.613 121.644 121.223 -0.319 0.000 2.141 17 L HA -0.162 4.178 4.340 0.001 0.000 0.209 17 L C 2.407 179.033 176.870 -0.408 0.000 1.094 17 L CA 0.980 55.472 54.840 -0.581 0.000 0.763 17 L CB -0.172 41.105 42.059 -1.303 0.000 0.908 17 L HN 0.003 nan 8.230 nan 0.000 0.437 18 K N 0.205 120.536 120.400 -0.116 0.000 2.137 18 K HA -0.090 4.230 4.320 0.001 0.000 0.202 18 K C 1.782 178.433 176.600 0.084 0.000 1.052 18 K CA 1.095 57.496 56.287 0.189 0.000 0.961 18 K CB -0.220 32.449 32.500 0.282 0.000 0.741 18 K HN 0.149 nan 8.250 nan 0.000 0.452 19 N N -0.097 118.615 118.700 0.020 0.000 2.106 19 N HA -0.141 4.599 4.740 0.001 0.000 0.188 19 N C -0.595 174.920 175.510 0.008 0.000 1.029 19 N CA 1.125 54.181 53.050 0.011 0.000 0.848 19 N CB 0.093 38.572 38.487 -0.013 0.000 1.007 19 N HN 0.128 nan 8.380 nan 0.000 0.423 20 D N -0.151 120.244 120.400 -0.010 0.000 2.469 20 D HA 0.249 4.889 4.640 0.001 0.000 0.251 20 D C -1.962 174.346 176.300 0.013 0.000 1.173 20 D CA -2.175 51.826 54.000 0.001 0.000 0.882 20 D CB 1.771 42.567 40.800 -0.006 0.000 1.129 20 D HN 0.088 nan 8.370 nan 0.000 0.549 21 P HA -0.078 nan 4.420 nan 0.000 0.228 21 P C 0.600 177.977 177.300 0.128 0.000 1.151 21 P CA 0.481 63.628 63.100 0.079 0.000 0.770 21 P CB 0.527 32.274 31.700 0.079 0.000 0.786 22 N N -0.465 118.293 118.700 0.098 0.000 2.463 22 N HA -0.001 4.739 4.740 0.001 0.000 0.181 22 N C 0.363 176.042 175.510 0.282 0.000 1.078 22 N CA 0.207 53.366 53.050 0.182 0.000 0.902 22 N CB -0.284 38.207 38.487 0.007 0.000 0.970 22 N HN 0.048 nan 8.380 nan 0.000 0.451 23 V N 2.476 122.466 119.914 0.128 0.000 2.529 23 V HA 0.070 4.191 4.120 0.001 0.000 0.292 23 V C 0.329 176.471 176.094 0.080 0.000 1.028 23 V CA 0.220 62.559 62.300 0.065 0.000 1.074 23 V CB 0.310 32.102 31.823 -0.050 0.000 0.958 23 V HN 0.057 nan 8.190 nan 0.000 0.481 24 L N 6.435 127.721 121.223 0.104 0.000 2.381 24 L HA 0.648 4.989 4.340 0.001 0.000 0.268 24 L C -0.623 176.260 176.870 0.020 0.000 0.997 24 L CA -0.512 54.409 54.840 0.135 0.000 0.818 24 L CB 2.308 44.531 42.059 0.273 0.000 1.310 24 L HN 0.439 nan 8.230 nan 0.000 0.416 25 I N 3.357 123.893 120.570 -0.057 0.000 2.418 25 I HA 0.512 4.683 4.170 0.001 0.000 0.287 25 I C -0.936 174.977 176.117 -0.341 0.000 1.008 25 I CA -0.481 60.675 61.300 -0.240 0.000 1.104 25 I CB 1.386 39.272 38.000 -0.190 0.000 1.264 25 I HN 0.439 nan 8.210 nan 0.000 0.438 26 F N 3.603 123.258 119.950 -0.491 0.000 2.686 26 F HA 0.988 5.515 4.527 0.001 0.000 0.311 26 F C -0.090 175.516 175.800 -0.324 0.000 1.128 26 F CA -0.711 56.891 58.000 -0.663 0.000 0.946 26 F CB 1.558 39.797 39.000 -1.268 0.000 1.336 26 F HN 0.634 nan 8.300 nan 0.000 0.457 27 G N 0.379 109.162 108.800 -0.029 0.000 2.351 27 G HA2 0.280 4.240 3.960 0.001 0.000 0.279 27 G HA3 0.280 4.240 3.960 0.001 0.000 0.279 27 G C -2.163 172.748 174.900 0.018 0.000 1.297 27 G CA -1.087 44.012 45.100 -0.001 0.000 0.886 27 G HN 0.830 nan 8.290 nan 0.000 0.493 28 E N 1.508 121.718 120.200 0.017 0.000 2.180 28 E HA 0.380 4.730 4.350 0.001 0.000 0.283 28 E C -0.682 175.922 176.600 0.006 0.000 1.061 28 E CA -0.091 56.320 56.400 0.019 0.000 0.861 28 E CB 0.610 30.322 29.700 0.020 0.000 1.056 28 E HN 0.454 nan 8.360 nan 0.000 0.407 29 D N 1.905 122.310 120.400 0.008 0.000 2.800 29 D HA -0.154 4.487 4.640 0.001 0.000 0.232 29 D C 0.772 177.062 176.300 -0.016 0.000 1.137 29 D CA 0.969 54.969 54.000 -0.001 0.000 0.718 29 D CB -1.409 39.387 40.800 -0.005 0.000 1.084 29 D HN 0.402 nan 8.370 nan 0.000 0.432 30 V N -3.811 116.091 119.914 -0.019 0.000 3.644 30 V HA 0.409 4.529 4.120 0.001 0.000 0.267 30 V C 1.793 177.875 176.094 -0.020 0.000 1.277 30 V CA 1.390 63.668 62.300 -0.036 0.000 1.096 30 V CB 0.915 32.696 31.823 -0.071 0.000 0.828 30 V HN 0.196 nan 8.190 nan 0.000 0.446 31 G N 1.296 110.099 108.800 0.005 0.000 2.558 31 G HA2 0.040 4.000 3.960 0.001 0.000 0.218 31 G HA3 0.040 4.000 3.960 0.001 0.000 0.218 31 G C 1.282 176.200 174.900 0.030 0.000 1.567 31 G CA 1.103 46.223 45.100 0.033 0.000 0.950 31 G HN 0.261 nan 8.290 nan 0.000 0.517 32 V N 1.708 121.642 119.914 0.033 0.000 2.332 32 V HA -0.196 3.925 4.120 0.001 0.000 0.248 32 V C 2.543 178.643 176.094 0.010 0.000 1.055 32 V CA 2.190 64.504 62.300 0.024 0.000 1.038 32 V CB -0.735 31.102 31.823 0.023 0.000 0.651 32 V HN 0.477 nan 8.190 nan 0.000 0.450 33 N N 0.386 119.087 118.700 0.002 0.000 2.396 33 N HA 0.010 4.750 4.740 0.001 0.000 0.180 33 N C 1.425 176.923 175.510 -0.020 0.000 1.028 33 N CA 1.186 54.229 53.050 -0.011 0.000 0.893 33 N CB 0.051 38.527 38.487 -0.018 0.000 0.967 33 N HN 0.553 nan 8.380 nan 0.000 0.440 34 G N -1.466 107.326 108.800 -0.014 0.000 2.148 34 G HA2 -0.062 3.898 3.960 0.001 0.000 0.254 34 G HA3 -0.062 3.898 3.960 0.001 0.000 0.254 34 G C 0.502 175.379 174.900 -0.037 0.000 0.981 34 G CA 0.545 45.633 45.100 -0.019 0.000 0.670 34 G HN 1.082 nan 8.290 nan 0.000 0.528 35 G N -2.954 105.819 108.800 -0.046 0.000 2.663 35 G HA2 0.156 4.116 3.960 0.001 0.000 0.686 35 G HA3 0.156 4.116 3.960 0.001 0.000 0.686 35 G C 0.649 175.483 174.900 -0.111 0.000 1.246 35 G CA -0.055 45.008 45.100 -0.062 0.000 0.795 35 G HN 1.272 nan 8.290 nan 0.000 0.627 36 V N 0.291 120.103 119.914 -0.169 0.000 2.490 36 V HA -0.006 4.115 4.120 0.001 0.000 0.250 36 V C 1.931 177.657 176.094 -0.614 0.000 1.061 36 V CA 2.513 64.584 62.300 -0.381 0.000 1.064 36 V CB -0.573 30.957 31.823 -0.489 0.000 0.670 36 V HN 0.566 nan 8.190 nan 0.000 0.461 37 F N -0.721 119.126 119.950 -0.173 0.000 2.668 37 F HA 0.436 4.963 4.527 0.001 0.000 0.301 37 F C 1.218 176.846 175.800 -0.287 0.000 1.106 37 F CA -0.541 57.291 58.000 -0.281 0.000 1.289 37 F CB -0.094 38.563 39.000 -0.572 0.000 1.006 37 F HN -0.073 nan 8.300 nan 0.000 0.535 38 R N -0.896 119.556 120.500 -0.080 0.000 3.953 38 R HA -0.263 4.078 4.340 0.001 0.000 0.340 38 R C 1.422 177.679 176.300 -0.071 0.000 1.195 38 R CA 0.459 56.518 56.100 -0.068 0.000 0.929 38 R CB -2.089 28.178 30.300 -0.054 0.000 1.402 38 R HN 0.367 nan 8.270 nan 0.000 0.540 39 A N 0.600 123.368 122.820 -0.087 0.000 2.019 39 A HA -0.121 4.199 4.320 0.001 0.000 0.219 39 A C 1.933 179.491 177.584 -0.043 0.000 1.164 39 A CA 1.827 53.821 52.037 -0.071 0.000 0.644 39 A CB -0.204 18.765 19.000 -0.052 0.000 0.805 39 A HN 0.539 nan 8.150 nan 0.000 0.449 40 T N -2.557 111.974 114.554 -0.040 0.000 3.182 40 T HA 0.315 4.665 4.350 0.001 0.000 0.277 40 T C 0.123 174.816 174.700 -0.010 0.000 1.013 40 T CA 0.138 62.220 62.100 -0.030 0.000 0.900 40 T CB -0.040 68.802 68.868 -0.044 0.000 1.098 40 T HN 0.294 nan 8.240 nan 0.000 0.543 41 E N 1.739 121.931 120.200 -0.013 0.000 2.417 41 E HA 0.413 4.763 4.350 0.001 0.000 0.261 41 E C 1.465 178.074 176.600 0.015 0.000 1.000 41 E CA 1.141 57.539 56.400 -0.003 0.000 0.919 41 E CB -0.238 29.454 29.700 -0.013 0.000 0.955 41 E HN 0.467 nan 8.360 nan 0.000 0.455 42 G N 3.792 112.606 108.800 0.025 0.000 2.205 42 G HA2 -0.306 3.654 3.960 0.001 0.000 0.261 42 G HA3 -0.306 3.654 3.960 0.001 0.000 0.261 42 G C 0.843 175.788 174.900 0.075 0.000 0.980 42 G CA 0.445 45.567 45.100 0.036 0.000 0.632 42 G HN 0.494 nan 8.290 nan 0.000 0.533 43 L N -0.196 121.084 121.223 0.095 0.000 2.072 43 L HA 0.014 4.354 4.340 0.001 0.000 0.205 43 L C 2.824 179.832 176.870 0.229 0.000 1.079 43 L CA 1.880 56.830 54.840 0.183 0.000 0.752 43 L CB -0.454 41.665 42.059 0.101 0.000 0.906 43 L HN 0.444 nan 8.230 nan 0.000 0.436 44 Q N 0.262 120.143 119.800 0.136 0.000 2.119 44 Q HA -0.185 4.156 4.340 0.001 0.000 0.201 44 Q C 2.299 178.362 176.000 0.105 0.000 0.972 44 Q CA 1.507 57.391 55.803 0.134 0.000 0.847 44 Q CB -0.001 28.795 28.738 0.096 0.000 0.903 44 Q HN 0.499 nan 8.270 nan 0.000 0.433 45 A N 0.888 123.746 122.820 0.065 0.000 1.940 45 A HA -0.245 4.075 4.320 0.001 0.000 0.219 45 A C 1.842 179.416 177.584 -0.016 0.000 1.176 45 A CA 1.770 53.821 52.037 0.023 0.000 0.631 45 A CB -0.529 18.477 19.000 0.010 0.000 0.814 45 A HN 0.605 nan 8.150 nan 0.000 0.446 46 E N -1.853 118.327 120.200 -0.034 0.000 2.122 46 E HA -0.033 4.318 4.350 0.001 0.000 0.190 46 E C 1.152 177.516 176.600 -0.393 0.000 0.977 46 E CA 0.753 57.008 56.400 -0.241 0.000 0.820 46 E CB -0.043 29.452 29.700 -0.341 0.000 0.770 46 E HN 0.619 nan 8.360 nan 0.000 0.462 47 F N -0.075 119.890 119.950 0.025 0.000 2.720 47 F HA 0.357 4.885 4.527 0.001 0.000 0.301 47 F C 0.910 176.736 175.800 0.043 0.000 1.103 47 F CA 0.518 58.539 58.000 0.035 0.000 1.291 47 F CB 1.373 40.397 39.000 0.040 0.000 1.086 47 F HN 0.141 nan 8.300 nan 0.000 0.592 48 G N 0.831 109.736 108.800 0.174 0.000 2.662 48 G HA2 -0.233 3.727 3.960 0.001 0.000 0.686 48 G HA3 -0.233 3.727 3.960 0.001 0.000 0.686 48 G C 0.248 175.235 174.900 0.145 0.000 1.271 48 G CA -0.225 44.949 45.100 0.123 0.000 0.816 48 G HN 0.258 nan 8.290 nan 0.000 0.608 49 E N -0.251 120.013 120.200 0.106 0.000 2.418 49 E HA -0.105 4.246 4.350 0.001 0.000 0.197 49 E C 1.966 178.634 176.600 0.113 0.000 1.026 49 E CA 1.345 57.820 56.400 0.124 0.000 0.862 49 E CB -0.010 29.730 29.700 0.067 0.000 0.799 49 E HN 0.550 nan 8.360 nan 0.000 0.518 50 D N -0.179 120.264 120.400 0.071 0.000 2.277 50 D HA -0.138 4.502 4.640 0.001 0.000 0.208 50 D C 1.574 177.950 176.300 0.125 0.000 0.962 50 D CA 0.433 54.436 54.000 0.005 0.000 0.865 50 D CB -0.011 40.791 40.800 0.004 0.000 0.939 50 D HN 0.098 nan 8.370 nan 0.000 0.510 51 R N 0.110 120.744 120.500 0.224 0.000 2.167 51 R HA 0.252 4.592 4.340 0.001 0.000 0.201 51 R C 0.191 176.647 176.300 0.261 0.000 1.024 51 R CA 0.204 56.444 56.100 0.232 0.000 1.053 51 R CB 0.799 31.207 30.300 0.180 0.000 0.987 51 R HN 0.073 nan 8.270 nan 0.000 0.493 52 V N 3.256 123.332 119.914 0.270 0.000 2.443 52 V HA 0.415 4.535 4.120 0.001 0.000 0.293 52 V C -0.902 175.338 176.094 0.244 0.000 1.021 52 V CA -0.878 61.507 62.300 0.142 0.000 0.848 52 V CB 1.202 33.076 31.823 0.085 0.000 0.998 52 V HN 0.149 nan 8.190 nan 0.000 0.424 53 F N 1.020 121.018 119.950 0.080 0.000 2.643 53 F HA 0.794 5.321 4.527 0.001 0.000 0.314 53 F C -0.697 175.149 175.800 0.076 0.000 1.096 53 F CA -1.305 56.728 58.000 0.054 0.000 0.953 53 F CB 1.204 40.210 39.000 0.009 0.000 1.345 53 F HN 0.270 nan 8.300 nan 0.000 0.468 54 D N 0.995 121.530 120.400 0.225 0.000 2.225 54 D HA 0.460 5.101 4.640 0.001 0.000 0.249 54 D C -0.080 176.331 176.300 0.186 0.000 1.052 54 D CA 0.067 54.146 54.000 0.132 0.000 0.909 54 D CB 1.961 42.814 40.800 0.089 0.000 1.186 54 D HN 0.825 nan 8.370 nan 0.000 0.431 55 T N -1.873 112.758 114.554 0.128 0.000 2.930 55 T HA 0.686 5.037 4.350 0.001 0.000 0.290 55 T C -2.594 172.148 174.700 0.070 0.000 1.052 55 T CA -1.948 60.226 62.100 0.124 0.000 1.017 55 T CB 1.355 70.307 68.868 0.140 0.000 1.137 55 T HN -0.057 nan 8.240 nan 0.000 0.511 56 P HA 0.160 nan 4.420 nan 0.000 0.270 56 P C -0.415 176.897 177.300 0.019 0.000 1.227 56 P CA -0.621 62.494 63.100 0.026 0.000 0.788 56 P CB 0.309 32.019 31.700 0.016 0.000 0.926 57 L N 1.336 122.560 121.223 0.002 0.000 2.448 57 L HA 0.434 4.774 4.340 0.001 0.000 0.278 57 L C -0.557 176.299 176.870 -0.024 0.000 1.201 57 L CA 0.067 54.897 54.840 -0.017 0.000 1.036 57 L CB -1.204 40.836 42.059 -0.032 0.000 1.325 57 L HN 0.421 nan 8.230 nan 0.000 0.441 58 A N 3.039 125.852 122.820 -0.012 0.000 2.522 58 A HA 0.321 4.642 4.320 0.001 0.000 0.290 58 A C 0.236 177.826 177.584 0.011 0.000 1.047 58 A CA -0.617 51.414 52.037 -0.009 0.000 0.935 58 A CB 0.891 19.892 19.000 0.001 0.000 1.451 58 A HN 0.631 nan 8.150 nan 0.000 0.398 59 E N 0.753 120.955 120.200 0.003 0.000 2.058 59 E HA -0.137 4.214 4.350 0.001 0.000 0.194 59 E C 2.142 178.766 176.600 0.040 0.000 0.997 59 E CA 1.976 58.394 56.400 0.029 0.000 0.801 59 E CB -0.053 29.667 29.700 0.032 0.000 0.746 59 E HN 0.679 nan 8.360 nan 0.000 0.450 60 S N -0.485 115.233 115.700 0.030 0.000 2.370 60 S HA -0.145 4.326 4.470 0.001 0.000 0.226 60 S C 2.117 176.741 174.600 0.040 0.000 1.033 60 S CA 1.529 59.748 58.200 0.032 0.000 1.011 60 S CB -0.729 62.485 63.200 0.023 0.000 0.852 60 S HN 0.413 nan 8.310 nan 0.000 0.457 61 G N 1.251 110.073 108.800 0.036 0.000 2.432 61 G HA2 -0.121 3.840 3.960 0.001 0.000 0.219 61 G HA3 -0.121 3.840 3.960 0.001 0.000 0.219 61 G C 1.399 176.339 174.900 0.067 0.000 1.135 61 G CA 0.893 46.015 45.100 0.037 0.000 0.767 61 G HN 0.584 nan 8.290 nan 0.000 0.550 62 I N 1.115 121.744 120.570 0.098 0.000 2.252 62 I HA -0.077 4.093 4.170 0.001 0.000 0.245 62 I C 3.070 179.309 176.117 0.204 0.000 1.102 62 I CA 0.966 62.378 61.300 0.186 0.000 1.385 62 I CB -0.459 37.642 38.000 0.169 0.000 1.064 62 I HN 0.250 nan 8.210 nan 0.000 0.414 63 G N 0.606 109.479 108.800 0.120 0.000 2.421 63 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 63 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 63 G C 1.724 176.681 174.900 0.095 0.000 1.171 63 G CA 0.822 45.982 45.100 0.101 0.000 0.775 63 G HN 0.485 nan 8.290 nan 0.000 0.543 64 G N 0.646 109.487 108.800 0.069 0.000 2.422 64 G HA2 -0.145 3.816 3.960 0.001 0.000 0.218 64 G HA3 -0.145 3.816 3.960 0.001 0.000 0.218 64 G C 1.756 176.681 174.900 0.043 0.000 1.146 64 G CA 0.988 46.114 45.100 0.043 0.000 0.769 64 G HN 0.379 nan 8.290 nan 0.000 0.547 65 L N 1.141 122.396 121.223 0.053 0.000 2.056 65 L HA 0.166 4.506 4.340 0.001 0.000 0.207 65 L C 3.157 180.060 176.870 0.056 0.000 1.078 65 L CA 1.963 56.801 54.840 -0.003 0.000 0.749 65 L CB -0.568 41.439 42.059 -0.087 0.000 0.901 65 L HN 0.241 nan 8.230 nan 0.000 0.433 66 A N -0.256 122.707 122.820 0.238 0.000 1.883 66 A HA -0.222 4.099 4.320 0.001 0.000 0.217 66 A C 2.257 179.939 177.584 0.164 0.000 1.186 66 A CA 2.203 54.446 52.037 0.343 0.000 0.624 66 A CB -0.898 18.284 19.000 0.303 0.000 0.822 66 A HN 0.483 nan 8.150 nan 0.000 0.444 67 I N -0.419 120.211 120.570 0.100 0.000 2.179 67 I HA -0.221 3.949 4.170 0.001 0.000 0.242 67 I C 2.731 178.861 176.117 0.023 0.000 1.088 67 I CA 1.269 62.597 61.300 0.048 0.000 1.357 67 I CB -0.761 37.254 38.000 0.024 0.000 1.051 67 I HN 0.407 nan 8.210 nan 0.000 0.409 68 G N 0.938 109.747 108.800 0.016 0.000 2.422 68 G HA2 -0.174 3.787 3.960 0.001 0.000 0.218 68 G HA3 -0.174 3.787 3.960 0.001 0.000 0.218 68 G C 1.725 176.648 174.900 0.038 0.000 1.146 68 G CA 0.466 45.566 45.100 -0.000 0.000 0.769 68 G HN 0.264 nan 8.290 nan 0.000 0.547 69 L N 0.516 121.778 121.223 0.064 0.000 2.093 69 L HA 0.027 4.368 4.340 0.001 0.000 0.208 69 L C 3.359 180.372 176.870 0.239 0.000 1.085 69 L CA 0.874 55.799 54.840 0.142 0.000 0.755 69 L CB -0.318 41.782 42.059 0.068 0.000 0.904 69 L HN 0.289 nan 8.230 nan 0.000 0.435 70 A N 0.081 122.989 122.820 0.146 0.000 1.930 70 A HA -0.132 4.188 4.320 0.001 0.000 0.217 70 A C 2.217 179.816 177.584 0.025 0.000 1.175 70 A CA 1.209 53.296 52.037 0.084 0.000 0.627 70 A CB -0.636 18.384 19.000 0.035 0.000 0.815 70 A HN 0.368 nan 8.150 nan 0.000 0.443 71 L N -0.761 120.475 121.223 0.022 0.000 2.265 71 L HA -0.133 4.208 4.340 0.001 0.000 0.215 71 L C 1.661 178.574 176.870 0.072 0.000 1.117 71 L CA 0.723 55.568 54.840 0.008 0.000 0.782 71 L CB -0.252 41.748 42.059 -0.099 0.000 0.914 71 L HN 0.385 nan 8.230 nan 0.000 0.441 72 Q N -0.122 119.738 119.800 0.101 0.000 2.201 72 Q HA 0.181 4.522 4.340 0.001 0.000 0.217 72 Q C 1.225 177.212 176.000 -0.022 0.000 0.860 72 Q CA 0.608 56.471 55.803 0.101 0.000 0.984 72 Q CB 0.860 29.715 28.738 0.196 0.000 1.095 72 Q HN 0.501 nan 8.270 nan 0.000 0.477 73 G N 0.538 109.312 108.800 -0.043 0.000 2.159 73 G HA2 -0.274 3.686 3.960 0.001 0.000 0.256 73 G HA3 -0.274 3.686 3.960 0.001 0.000 0.256 73 G C -0.085 174.671 174.900 -0.240 0.000 0.977 73 G CA -0.177 44.828 45.100 -0.159 0.000 0.652 73 G HN 0.293 nan 8.290 nan 0.000 0.531 74 F N -0.227 119.736 119.950 0.023 0.000 2.370 74 F HA 0.656 5.184 4.527 0.001 0.000 0.319 74 F C 1.255 177.080 175.800 0.042 0.000 1.129 74 F CA -0.622 57.404 58.000 0.043 0.000 1.109 74 F CB 0.954 39.994 39.000 0.066 0.000 1.262 74 F HN -0.024 nan 8.300 nan 0.000 0.534 75 R N 2.696 123.358 120.500 0.270 0.000 2.575 75 R HA 0.374 4.714 4.340 0.001 0.000 0.281 75 R C -2.828 173.556 176.300 0.139 0.000 1.272 75 R CA -1.881 54.310 56.100 0.151 0.000 1.417 75 R CB 0.233 30.587 30.300 0.091 0.000 1.121 75 R HN 0.194 nan 8.270 nan 0.000 0.583 76 P HA 0.016 nan 4.420 nan 0.000 0.271 76 P C -0.783 176.481 177.300 -0.060 0.000 1.220 76 P CA -0.150 63.031 63.100 0.135 0.000 0.768 76 P CB 1.329 33.174 31.700 0.242 0.000 0.848 77 V N 5.499 125.280 119.914 -0.221 0.000 2.361 77 V HA 0.226 4.346 4.120 0.001 0.000 0.252 77 V C -1.981 173.789 176.094 -0.540 0.000 0.986 77 V CA -1.650 60.474 62.300 -0.293 0.000 1.033 77 V CB 0.727 32.413 31.823 -0.227 0.000 1.282 77 V HN 0.544 nan 8.190 nan 0.000 0.514 78 P HA 0.280 nan 4.420 nan 0.000 0.274 78 P C -0.538 176.524 177.300 -0.396 0.000 1.246 78 P CA -0.097 62.476 63.100 -0.879 0.000 0.795 78 P CB 1.611 32.898 31.700 -0.689 0.000 1.006 79 E N 0.855 120.878 120.200 -0.296 0.000 2.248 79 E HA 0.483 4.834 4.350 0.001 0.000 0.267 79 E C -1.166 175.413 176.600 -0.034 0.000 0.877 79 E CA -0.777 55.549 56.400 -0.124 0.000 0.759 79 E CB 1.236 30.871 29.700 -0.110 0.000 1.182 79 E HN 0.312 nan 8.360 nan 0.000 0.418 80 I N 4.761 125.353 120.570 0.036 0.000 2.355 80 I HA 0.107 4.278 4.170 0.001 0.000 0.288 80 I C 1.403 177.585 176.117 0.108 0.000 0.999 80 I CA -0.533 60.831 61.300 0.108 0.000 1.163 80 I CB 1.661 39.749 38.000 0.148 0.000 1.316 80 I HN 0.665 nan 8.210 nan 0.000 0.454 81 Q N 4.189 124.077 119.800 0.148 0.000 2.156 81 Q HA -0.151 4.190 4.340 0.001 0.000 0.211 81 Q C -0.551 175.220 176.000 -0.381 0.000 0.995 81 Q CA 1.910 57.716 55.803 0.004 0.000 0.877 81 Q CB 0.050 28.919 28.738 0.219 0.000 0.920 81 Q HN 0.487 nan 8.270 nan 0.000 0.416 82 F N -2.440 117.511 119.950 0.002 0.000 2.574 82 F HA 0.167 4.695 4.527 0.001 0.000 0.313 82 F C 0.011 175.595 175.800 -0.360 0.000 1.130 82 F CA -0.932 56.864 58.000 -0.340 0.000 0.936 82 F CB 1.011 39.480 39.000 -0.885 0.000 1.219 82 F HN -0.173 nan 8.300 nan 0.000 0.445 83 F N 1.779 121.642 119.950 -0.146 0.000 2.583 83 F HA 0.026 4.554 4.527 0.001 0.000 0.297 83 F C 1.910 177.535 175.800 -0.293 0.000 1.131 83 F CA 1.491 59.386 58.000 -0.176 0.000 1.467 83 F CB -0.312 38.597 39.000 -0.151 0.000 1.097 83 F HN 0.589 nan 8.300 nan 0.000 0.586 84 G N -0.990 107.560 108.800 -0.416 0.000 2.534 84 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 84 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 84 G C 1.078 175.714 174.900 -0.440 0.000 1.128 84 G CA 0.226 45.022 45.100 -0.507 0.000 0.784 84 G HN 0.316 nan 8.290 nan 0.000 0.542 85 F N 0.219 120.036 119.950 -0.222 0.000 2.731 85 F HA 0.246 4.774 4.527 0.001 0.000 0.304 85 F C 2.051 177.699 175.800 -0.253 0.000 1.133 85 F CA -1.229 56.675 58.000 -0.160 0.000 1.380 85 F CB -0.340 38.628 39.000 -0.054 0.000 1.079 85 F HN 0.038 nan 8.300 nan 0.000 0.550 86 V N -0.481 119.183 119.914 -0.418 0.000 2.759 86 V HA -0.285 3.836 4.120 0.001 0.000 0.256 86 V C 2.108 178.036 176.094 -0.277 0.000 1.080 86 V CA 1.776 63.763 62.300 -0.522 0.000 1.101 86 V CB -0.540 30.567 31.823 -1.193 0.000 0.698 86 V HN 0.271 nan 8.190 nan 0.000 0.477 87 Y N 0.929 121.152 120.300 -0.130 0.000 2.256 87 Y HA -0.174 4.377 4.550 0.001 0.000 0.288 87 Y C 2.411 178.289 175.900 -0.037 0.000 1.155 87 Y CA 1.766 59.823 58.100 -0.072 0.000 1.203 87 Y CB -0.666 37.770 38.460 -0.041 0.000 0.980 87 Y HN 0.364 nan 8.280 nan 0.000 0.530 88 E N -0.989 119.287 120.200 0.126 0.000 2.478 88 E HA -0.023 4.327 4.350 0.001 0.000 0.198 88 E C 1.107 177.733 176.600 0.042 0.000 1.046 88 E CA 0.478 56.921 56.400 0.072 0.000 0.870 88 E CB 0.168 29.898 29.700 0.050 0.000 0.818 88 E HN 0.201 nan 8.360 nan 0.000 0.527 89 V N 0.180 120.110 119.914 0.026 0.000 3.172 89 V HA 0.084 4.205 4.120 0.001 0.000 0.343 89 V C 0.754 176.855 176.094 0.012 0.000 1.429 89 V CA -0.032 62.279 62.300 0.019 0.000 1.149 89 V CB 0.077 31.912 31.823 0.021 0.000 1.106 89 V HN 0.143 nan 8.190 nan 0.000 0.526 90 M N 0.033 119.643 119.600 0.017 0.000 2.149 90 M HA -0.115 4.365 4.480 0.001 0.000 0.261 90 M C 1.751 178.066 176.300 0.025 0.000 1.064 90 M CA 2.187 57.499 55.300 0.019 0.000 1.102 90 M CB -0.908 31.718 32.600 0.044 0.000 1.369 90 M HN 0.566 nan 8.290 nan 0.000 0.408 91 D N 0.153 120.569 120.400 0.026 0.000 2.078 91 D HA -0.099 4.541 4.640 0.001 0.000 0.193 91 D C 1.855 178.171 176.300 0.026 0.000 0.990 91 D CA 1.791 55.805 54.000 0.024 0.000 0.827 91 D CB 0.108 40.921 40.800 0.022 0.000 0.975 91 D HN 0.187 nan 8.370 nan 0.000 0.451 92 S N -0.544 115.173 115.700 0.028 0.000 2.392 92 S HA -0.178 4.293 4.470 0.001 0.000 0.232 92 S C 2.088 176.710 174.600 0.037 0.000 1.041 92 S CA 1.061 59.281 58.200 0.033 0.000 1.026 92 S CB -0.282 62.942 63.200 0.040 0.000 0.845 92 S HN 0.352 nan 8.310 nan 0.000 0.465 93 I N 0.126 120.717 120.570 0.036 0.000 2.270 93 I HA -0.097 4.073 4.170 0.001 0.000 0.239 93 I C 2.053 178.192 176.117 0.036 0.000 1.080 93 I CA 0.840 62.165 61.300 0.042 0.000 1.383 93 I CB -0.320 37.710 38.000 0.050 0.000 1.097 93 I HN 0.344 nan 8.210 nan 0.000 0.420 94 C N 0.500 119.818 119.300 0.030 0.000 2.527 94 C HA 0.196 4.657 4.460 0.001 0.000 0.280 94 C C 2.657 177.657 174.990 0.017 0.000 1.353 94 C CA 0.392 59.423 59.018 0.022 0.000 1.749 94 C CB -1.055 26.698 27.740 0.021 0.000 2.088 94 C HN 0.632 nan 8.230 nan 0.000 0.508 95 G N -0.677 108.136 108.800 0.021 0.000 2.683 95 G HA2 0.048 4.008 3.960 0.001 0.000 0.213 95 G HA3 0.048 4.008 3.960 0.001 0.000 0.213 95 G C 1.601 176.517 174.900 0.027 0.000 1.142 95 G CA 0.561 45.674 45.100 0.021 0.000 0.793 95 G HN 0.460 nan 8.290 nan 0.000 0.534 96 Q N -0.574 119.244 119.800 0.030 0.000 2.435 96 Q HA 0.165 4.506 4.340 0.001 0.000 0.180 96 Q C 2.554 178.578 176.000 0.041 0.000 0.699 96 Q CA 0.553 56.376 55.803 0.033 0.000 0.805 96 Q CB -0.859 27.894 28.738 0.025 0.000 1.157 96 Q HN 0.522 nan 8.270 nan 0.000 0.570 97 M N 0.191 119.816 119.600 0.040 0.000 2.149 97 M HA 0.065 4.546 4.480 0.001 0.000 0.261 97 M C 1.859 178.193 176.300 0.057 0.000 1.064 97 M CA 2.225 57.554 55.300 0.048 0.000 1.102 97 M CB -0.456 32.173 32.600 0.049 0.000 1.369 97 M HN 0.075 nan 8.290 nan 0.000 0.408 98 A N 1.046 123.895 122.820 0.047 0.000 2.119 98 A HA 0.001 4.322 4.320 0.001 0.000 0.217 98 A C 2.119 179.733 177.584 0.050 0.000 1.153 98 A CA 0.977 53.039 52.037 0.042 0.000 0.692 98 A CB -0.443 18.570 19.000 0.023 0.000 0.799 98 A HN 0.691 nan 8.150 nan 0.000 0.458 99 R N -0.709 119.828 120.500 0.063 0.000 2.308 99 R HA 0.204 4.544 4.340 0.001 0.000 0.202 99 R C 1.336 177.737 176.300 0.168 0.000 0.898 99 R CA 0.028 56.189 56.100 0.101 0.000 1.046 99 R CB -0.088 30.262 30.300 0.083 0.000 1.026 99 R HN 0.336 nan 8.270 nan 0.000 0.512 100 I N 1.721 122.366 120.570 0.127 0.000 2.087 100 I HA -0.363 3.807 4.170 0.001 0.000 0.240 100 I C 2.543 178.766 176.117 0.176 0.000 1.054 100 I CA 1.730 63.109 61.300 0.131 0.000 1.311 100 I CB -0.933 37.126 38.000 0.098 0.000 1.024 100 I HN 0.210 nan 8.210 nan 0.000 0.402 101 R N -0.288 120.323 120.500 0.186 0.000 2.091 101 R HA -0.250 4.091 4.340 0.001 0.000 0.238 101 R C 2.591 178.992 176.300 0.169 0.000 1.136 101 R CA 1.815 58.025 56.100 0.183 0.000 0.959 101 R CB -0.520 29.880 30.300 0.167 0.000 0.856 101 R HN 0.392 nan 8.270 nan 0.000 0.437 102 Y N 0.852 121.191 120.300 0.065 0.000 2.163 102 Y HA -0.191 4.359 4.550 0.001 0.000 0.288 102 Y C 2.450 178.381 175.900 0.052 0.000 1.136 102 Y CA 1.924 60.053 58.100 0.049 0.000 1.147 102 Y CB -0.210 38.273 38.460 0.038 0.000 0.987 102 Y HN -0.036 nan 8.280 nan 0.000 0.509 103 R N -0.168 120.444 120.500 0.187 0.000 2.152 103 R HA -0.123 4.218 4.340 0.001 0.000 0.232 103 R C 1.302 177.615 176.300 0.022 0.000 1.117 103 R CA 1.823 57.977 56.100 0.090 0.000 0.981 103 R CB -0.380 30.010 30.300 0.149 0.000 0.870 103 R HN 0.529 nan 8.270 nan 0.000 0.451 104 T N -4.019 110.574 114.554 0.065 0.000 3.129 104 T HA 0.239 4.590 4.350 0.001 0.000 0.267 104 T C 0.835 175.547 174.700 0.020 0.000 1.018 104 T CA 0.190 62.343 62.100 0.090 0.000 0.903 104 T CB 0.910 69.929 68.868 0.251 0.000 1.067 104 T HN 0.301 nan 8.240 nan 0.000 0.549 105 G N 0.954 109.729 108.800 -0.042 0.000 2.356 105 G HA2 0.121 4.081 3.960 0.001 0.000 0.296 105 G HA3 0.121 4.081 3.960 0.001 0.000 0.296 105 G C 1.167 176.055 174.900 -0.019 0.000 1.022 105 G CA 0.393 45.457 45.100 -0.060 0.000 0.961 105 G HN 1.775 nan 8.290 nan 0.000 0.510 106 G N -0.735 108.077 108.800 0.020 0.000 2.205 106 G HA2 -0.307 3.654 3.960 0.001 0.000 0.261 106 G HA3 -0.307 3.654 3.960 0.001 0.000 0.261 106 G C 1.317 176.222 174.900 0.009 0.000 0.980 106 G CA 1.373 46.488 45.100 0.025 0.000 0.632 106 G HN 1.524 nan 8.290 nan 0.000 0.533 107 R N -0.119 120.365 120.500 -0.027 0.000 2.096 107 R HA 0.150 4.491 4.340 0.001 0.000 0.235 107 R C 0.572 176.705 176.300 -0.279 0.000 1.127 107 R CA 1.351 57.350 56.100 -0.169 0.000 0.968 107 R CB -0.326 29.852 30.300 -0.205 0.000 0.861 107 R HN 0.486 nan 8.270 nan 0.000 0.440 108 Y N -1.165 119.181 120.300 0.077 0.000 2.562 108 Y HA 0.401 4.951 4.550 0.001 0.000 0.343 108 Y C -0.383 175.609 175.900 0.153 0.000 1.025 108 Y CA -0.853 57.295 58.100 0.081 0.000 1.082 108 Y CB 1.798 40.275 38.460 0.029 0.000 1.264 108 Y HN 0.287 nan 8.280 nan 0.000 0.478 109 H N -1.146 118.052 119.070 0.214 0.000 3.037 109 H HA 0.634 5.191 4.556 0.001 0.000 0.355 109 H C -1.651 173.747 175.328 0.116 0.000 1.263 109 H CA -1.263 54.863 56.048 0.130 0.000 1.129 109 H CB 1.166 30.978 29.762 0.083 0.000 1.861 109 H HN 0.382 nan 8.280 nan 0.000 0.546 110 M N 3.047 122.723 119.600 0.126 0.000 2.268 110 M HA 0.229 4.710 4.480 0.001 0.000 0.340 110 M C -2.591 173.778 176.300 0.114 0.000 1.099 110 M CA -2.331 53.005 55.300 0.060 0.000 1.053 110 M CB 1.032 33.675 32.600 0.070 0.000 1.284 110 M HN 0.542 nan 8.290 nan 0.000 0.410 111 P HA 0.268 nan 4.420 nan 0.000 0.230 111 P C -0.466 176.879 177.300 0.075 0.000 1.791 111 P CA 0.257 63.439 63.100 0.136 0.000 1.020 111 P CB -0.382 31.418 31.700 0.167 0.000 1.977 112 I N 0.610 121.215 120.570 0.059 0.000 2.460 112 I HA 0.362 4.532 4.170 0.001 0.000 0.298 112 I C 0.336 176.456 176.117 0.005 0.000 0.989 112 I CA -0.425 60.894 61.300 0.031 0.000 1.173 112 I CB 2.054 40.078 38.000 0.040 0.000 1.338 112 I HN -0.108 nan 8.210 nan 0.000 0.456 113 T N 6.333 120.866 114.554 -0.035 0.000 2.906 113 T HA 0.518 4.868 4.350 0.001 0.000 0.302 113 T C -0.247 174.414 174.700 -0.066 0.000 1.002 113 T CA -0.318 61.753 62.100 -0.048 0.000 0.988 113 T CB 0.654 69.464 68.868 -0.096 0.000 0.972 113 T HN 0.251 nan 8.240 nan 0.000 0.447 114 I N 3.736 124.297 120.570 -0.016 0.000 2.312 114 I HA 0.376 4.546 4.170 0.001 0.000 0.291 114 I C 0.664 176.799 176.117 0.031 0.000 1.031 114 I CA -0.605 60.688 61.300 -0.011 0.000 1.293 114 I CB 0.835 38.859 38.000 0.039 0.000 1.403 114 I HN 0.282 nan 8.210 nan 0.000 0.484 115 R N 4.127 124.631 120.500 0.007 0.000 2.312 115 R HA 0.607 4.947 4.340 0.001 0.000 0.311 115 R C -0.558 175.784 176.300 0.069 0.000 1.004 115 R CA -0.391 55.755 56.100 0.077 0.000 0.902 115 R CB 1.795 32.115 30.300 0.033 0.000 1.073 115 R HN 0.573 nan 8.270 nan 0.000 0.457 116 S N 3.462 119.207 115.700 0.076 0.000 2.584 116 S HA 0.397 4.868 4.470 0.001 0.000 0.280 116 S C -2.787 171.846 174.600 0.056 0.000 1.162 116 S CA -1.312 56.937 58.200 0.082 0.000 0.951 116 S CB 1.623 64.956 63.200 0.222 0.000 1.108 116 S HN 0.353 nan 8.310 nan 0.000 0.464 117 P HA 0.634 nan 4.420 nan 0.000 0.279 117 P C -0.948 176.424 177.300 0.120 0.000 1.252 117 P CA -0.324 62.764 63.100 -0.021 0.000 0.811 117 P CB 0.523 32.140 31.700 -0.138 0.000 1.035 118 F N -2.724 117.084 119.950 -0.237 0.000 3.052 118 F HA 0.776 5.304 4.527 0.001 0.000 0.323 118 F C -0.655 174.858 175.800 -0.478 0.000 1.178 118 F CA -0.527 57.342 58.000 -0.218 0.000 0.892 118 F CB 0.584 39.486 39.000 -0.165 0.000 1.416 118 F HN 0.800 nan 8.300 nan 0.000 0.488 119 G N -0.201 108.185 108.800 -0.690 0.000 2.770 119 G HA2 0.502 4.463 3.960 0.001 0.000 0.686 119 G HA3 0.502 4.463 3.960 0.001 0.000 0.686 119 G C -0.685 173.980 174.900 -0.391 0.000 1.180 119 G CA -0.328 44.125 45.100 -1.078 0.000 0.767 119 G HN 1.854 nan 8.290 nan 0.000 0.646 120 G N -1.215 107.582 108.800 -0.004 0.000 2.521 120 G HA2 0.879 4.839 3.960 0.001 0.000 0.323 120 G HA3 0.879 4.839 3.960 0.001 0.000 0.323 120 G C 1.131 176.184 174.900 0.255 0.000 1.211 120 G CA 0.748 45.991 45.100 0.239 0.000 0.979 120 G HN 2.498 nan 8.290 nan 0.000 0.490 121 G N -2.555 106.412 108.800 0.277 0.000 2.192 121 G HA2 -0.056 3.905 3.960 0.001 0.000 0.193 121 G HA3 -0.056 3.905 3.960 0.001 0.000 0.193 121 G C 0.682 175.715 174.900 0.222 0.000 0.999 121 G CA 0.788 46.035 45.100 0.244 0.000 0.659 121 G HN 1.971 nan 8.290 nan 0.000 0.503 122 V N -3.696 116.356 119.914 0.230 0.000 3.253 122 V HA 0.517 4.637 4.120 0.001 0.000 0.320 122 V C 0.934 177.188 176.094 0.267 0.000 1.442 122 V CA 0.556 62.974 62.300 0.197 0.000 1.097 122 V CB -0.690 31.232 31.823 0.166 0.000 1.008 122 V HN 0.734 nan 8.190 nan 0.000 0.463 123 H N 1.403 120.526 119.070 0.088 0.000 2.826 123 H HA -0.128 4.429 4.556 0.001 0.000 0.306 123 H C 0.777 176.114 175.328 0.015 0.000 1.235 123 H CA 0.822 56.908 56.048 0.063 0.000 1.150 123 H CB -2.109 27.687 29.762 0.056 0.000 1.409 123 H HN 0.939 nan 8.280 nan 0.000 0.420 124 T N -1.005 113.586 114.554 0.061 0.000 2.868 124 T HA 0.508 4.859 4.350 0.001 0.000 0.292 124 T C -1.527 173.040 174.700 -0.221 0.000 1.028 124 T CA -1.339 60.698 62.100 -0.105 0.000 1.059 124 T CB 2.191 70.977 68.868 -0.136 0.000 0.991 124 T HN 0.123 nan 8.240 nan 0.000 0.531 125 P HA 0.180 nan 4.420 nan 0.000 0.277 125 P C 0.018 177.124 177.300 -0.324 0.000 1.276 125 P CA -0.604 62.275 63.100 -0.368 0.000 0.788 125 P CB 0.349 31.787 31.700 -0.437 0.000 1.114 126 E N -0.142 119.957 120.200 -0.168 0.000 2.467 126 E HA -0.059 4.292 4.350 0.001 0.000 0.264 126 E C 0.263 176.892 176.600 0.048 0.000 1.020 126 E CA 0.041 56.384 56.400 -0.095 0.000 0.945 126 E CB -0.222 29.425 29.700 -0.088 0.000 0.942 126 E HN 0.368 nan 8.360 nan 0.000 0.449 127 L N 2.768 123.966 121.223 -0.041 0.000 4.179 127 L HA -0.313 4.028 4.340 0.001 0.000 0.418 127 L C 0.295 177.007 176.870 -0.263 0.000 1.168 127 L CA 0.538 55.331 54.840 -0.078 0.000 0.972 127 L CB -1.502 40.579 42.059 0.037 0.000 2.005 127 L HN 0.712 nan 8.230 nan 0.000 0.935 128 H N -2.676 116.117 119.070 -0.462 0.000 2.506 128 H HA 0.186 4.742 4.556 0.001 0.000 0.289 128 H C 1.863 176.983 175.328 -0.348 0.000 1.009 128 H CA 1.252 56.935 56.048 -0.608 0.000 1.303 128 H CB 0.434 29.714 29.762 -0.805 0.000 1.453 128 H HN 0.221 nan 8.280 nan 0.000 0.526 129 S N 0.243 115.721 115.700 -0.369 0.000 2.540 129 S HA 0.048 4.519 4.470 0.001 0.000 0.218 129 S C -0.271 174.059 174.600 -0.451 0.000 0.977 129 S CA -0.210 57.708 58.200 -0.470 0.000 0.918 129 S CB 0.145 62.901 63.200 -0.740 0.000 0.806 129 S HN 0.332 nan 8.310 nan 0.000 0.496 130 D N 2.688 122.858 120.400 -0.385 0.000 2.533 130 D HA 0.064 4.705 4.640 0.001 0.000 0.236 130 D C -0.268 176.096 176.300 0.107 0.000 1.137 130 D CA 0.716 54.652 54.000 -0.107 0.000 0.867 130 D CB 0.365 41.130 40.800 -0.058 0.000 1.170 130 D HN -0.027 nan 8.370 nan 0.000 0.474 131 S N 2.036 117.869 115.700 0.221 0.000 2.409 131 S HA 0.230 4.701 4.470 0.001 0.000 0.308 131 S C 0.746 175.420 174.600 0.123 0.000 1.080 131 S CA -0.553 57.769 58.200 0.204 0.000 1.081 131 S CB 0.118 63.505 63.200 0.311 0.000 1.009 131 S HN 0.329 nan 8.310 nan 0.000 0.502 132 L N 2.806 124.082 121.223 0.087 0.000 3.066 132 L HA 0.187 4.528 4.340 0.001 0.000 0.265 132 L C 2.114 179.070 176.870 0.144 0.000 1.232 132 L CA -0.156 54.753 54.840 0.114 0.000 1.031 132 L CB 0.021 42.090 42.059 0.016 0.000 1.379 132 L HN 0.539 nan 8.230 nan 0.000 0.563 133 E N 0.804 120.989 120.200 -0.025 0.000 2.333 133 E HA -0.160 4.191 4.350 0.001 0.000 0.198 133 E C 1.703 178.274 176.600 -0.049 0.000 1.007 133 E CA 1.365 57.685 56.400 -0.133 0.000 0.845 133 E CB -0.155 29.357 29.700 -0.312 0.000 0.766 133 E HN 0.403 nan 8.360 nan 0.000 0.507 134 G N 1.379 110.184 108.800 0.009 0.000 2.484 134 G HA2 -0.086 3.874 3.960 0.001 0.000 0.218 134 G HA3 -0.086 3.874 3.960 0.001 0.000 0.218 134 G C 1.714 176.630 174.900 0.027 0.000 1.130 134 G CA 0.540 45.648 45.100 0.014 0.000 0.784 134 G HN 0.218 nan 8.290 nan 0.000 0.543 135 L N 0.665 121.921 121.223 0.055 0.000 2.049 135 L HA -0.035 4.305 4.340 0.001 0.000 0.203 135 L C 3.052 179.950 176.870 0.046 0.000 1.074 135 L CA 1.102 55.976 54.840 0.058 0.000 0.749 135 L CB -0.746 41.356 42.059 0.071 0.000 0.907 135 L HN 0.204 nan 8.230 nan 0.000 0.439 136 V N -2.450 117.505 119.914 0.069 0.000 2.759 136 V HA -0.075 4.046 4.120 0.001 0.000 0.256 136 V C 2.485 178.581 176.094 0.003 0.000 1.080 136 V CA 1.338 63.670 62.300 0.054 0.000 1.101 136 V CB -1.224 30.665 31.823 0.109 0.000 0.698 136 V HN 0.320 nan 8.190 nan 0.000 0.477 137 A N -0.298 122.508 122.820 -0.023 0.000 2.121 137 A HA -0.113 4.207 4.320 0.001 0.000 0.218 137 A C 2.154 179.718 177.584 -0.032 0.000 1.154 137 A CA 1.458 53.466 52.037 -0.049 0.000 0.679 137 A CB -0.481 18.471 19.000 -0.079 0.000 0.795 137 A HN 0.670 nan 8.150 nan 0.000 0.458 138 Q N -1.196 118.595 119.800 -0.015 0.000 2.403 138 Q HA 0.029 4.370 4.340 0.001 0.000 0.203 138 Q C 0.191 176.182 176.000 -0.015 0.000 0.932 138 Q CA 0.067 55.862 55.803 -0.012 0.000 0.945 138 Q CB 0.245 28.982 28.738 -0.002 0.000 1.045 138 Q HN 0.618 nan 8.270 nan 0.000 0.511 139 Q N 1.798 121.590 119.800 -0.013 0.000 2.368 139 Q HA 0.243 4.583 4.340 0.001 0.000 0.256 139 Q C -2.569 173.416 176.000 -0.026 0.000 0.980 139 Q CA -2.410 53.383 55.803 -0.016 0.000 0.887 139 Q CB 1.176 29.913 28.738 -0.002 0.000 1.221 139 Q HN -0.138 nan 8.270 nan 0.000 0.458 140 P HA 0.216 nan 4.420 nan 0.000 0.267 140 P C 0.258 177.532 177.300 -0.044 0.000 1.205 140 P CA 0.739 63.808 63.100 -0.052 0.000 0.765 140 P CB 0.966 32.614 31.700 -0.088 0.000 0.828 141 G N 1.573 110.361 108.800 -0.021 0.000 2.192 141 G HA2 -0.146 3.815 3.960 0.001 0.000 0.193 141 G HA3 -0.146 3.815 3.960 0.001 0.000 0.193 141 G C -0.287 174.622 174.900 0.014 0.000 0.999 141 G CA -0.496 44.607 45.100 0.004 0.000 0.659 141 G HN 0.441 nan 8.290 nan 0.000 0.503 142 L N -0.110 121.115 121.223 0.003 0.000 2.319 142 L HA 0.762 5.103 4.340 0.001 0.000 0.267 142 L C -0.019 176.846 176.870 -0.007 0.000 1.011 142 L CA -1.087 53.756 54.840 0.005 0.000 0.818 142 L CB 2.074 44.136 42.059 0.004 0.000 1.316 142 L HN -0.032 nan 8.230 nan 0.000 0.432 143 K N 1.214 121.609 120.400 -0.008 0.000 2.397 143 K HA 0.612 4.932 4.320 0.001 0.000 0.253 143 K C -1.542 175.035 176.600 -0.038 0.000 0.932 143 K CA -0.670 55.605 56.287 -0.021 0.000 0.795 143 K CB 2.826 35.323 32.500 -0.005 0.000 1.159 143 K HN 0.190 nan 8.250 nan 0.000 0.424 144 V N 3.238 123.107 119.914 -0.075 0.000 2.384 144 V HA 0.345 4.465 4.120 0.001 0.000 0.287 144 V C -0.450 175.557 176.094 -0.145 0.000 1.020 144 V CA -0.906 61.318 62.300 -0.127 0.000 0.850 144 V CB 1.558 33.277 31.823 -0.174 0.000 0.987 144 V HN 0.454 nan 8.190 nan 0.000 0.436 145 V N 6.551 126.371 119.914 -0.156 0.000 2.495 145 V HA 0.556 4.676 4.120 0.001 0.000 0.298 145 V C -0.252 175.621 176.094 -0.369 0.000 1.031 145 V CA -0.359 61.830 62.300 -0.186 0.000 0.871 145 V CB 1.879 33.675 31.823 -0.044 0.000 0.988 145 V HN 0.747 nan 8.190 nan 0.000 0.432 146 I N 6.920 127.324 120.570 -0.276 0.000 2.641 146 I HA 0.319 4.490 4.170 0.001 0.000 0.275 146 I C -2.440 173.607 176.117 -0.116 0.000 1.129 146 I CA -1.478 59.692 61.300 -0.217 0.000 1.094 146 I CB 2.030 40.013 38.000 -0.028 0.000 1.232 146 I HN 0.445 nan 8.210 nan 0.000 0.503 147 P HA 0.174 nan 4.420 nan 0.000 0.274 147 P C 0.370 177.670 177.300 0.000 0.000 1.246 147 P CA -0.173 62.889 63.100 -0.062 0.000 0.795 147 P CB 1.448 33.115 31.700 -0.054 0.000 1.006 148 S N -1.853 113.884 115.700 0.062 0.000 2.649 148 S HA 0.155 4.625 4.470 0.001 0.000 0.246 148 S C 0.598 175.308 174.600 0.184 0.000 1.057 148 S CA 0.039 58.287 58.200 0.080 0.000 1.051 148 S CB -0.485 62.756 63.200 0.068 0.000 1.018 148 S HN 0.675 nan 8.310 nan 0.000 0.569 149 T N -1.285 113.388 114.554 0.198 0.000 2.907 149 T HA 0.631 4.981 4.350 0.001 0.000 0.292 149 T C -2.711 172.074 174.700 0.143 0.000 1.043 149 T CA -1.874 60.386 62.100 0.268 0.000 1.003 149 T CB 1.723 70.789 68.868 0.330 0.000 1.084 149 T HN -0.268 nan 8.240 nan 0.000 0.483 150 P HA -0.116 nan 4.420 nan 0.000 0.216 150 P C 1.086 178.476 177.300 0.150 0.000 1.153 150 P CA 0.988 64.106 63.100 0.030 0.000 0.858 150 P CB -0.173 31.486 31.700 -0.068 0.000 0.789 151 Y N 0.759 121.122 120.300 0.106 0.000 2.181 151 Y HA -0.215 4.336 4.550 0.001 0.000 0.288 151 Y C 1.799 177.841 175.900 0.237 0.000 1.146 151 Y CA 1.748 59.956 58.100 0.180 0.000 1.164 151 Y CB -0.673 37.853 38.460 0.110 0.000 0.982 151 Y HN -0.104 nan 8.280 nan 0.000 0.515 152 D N 0.053 120.610 120.400 0.261 0.000 2.103 152 D HA -0.124 4.516 4.640 0.001 0.000 0.199 152 D C 2.347 178.717 176.300 0.117 0.000 0.978 152 D CA 1.372 55.476 54.000 0.172 0.000 0.829 152 D CB -0.705 40.215 40.800 0.199 0.000 0.981 152 D HN 0.457 nan 8.370 nan 0.000 0.464 153 A N 1.357 124.266 122.820 0.148 0.000 1.892 153 A HA -0.280 4.041 4.320 0.001 0.000 0.218 153 A C 2.094 179.766 177.584 0.146 0.000 1.188 153 A CA 2.222 54.406 52.037 0.246 0.000 0.631 153 A CB -0.598 18.526 19.000 0.205 0.000 0.822 153 A HN 0.211 nan 8.150 nan 0.000 0.447 154 K N -0.970 119.428 120.400 -0.005 0.000 2.002 154 K HA -0.095 4.226 4.320 0.001 0.000 0.209 154 K C 2.105 178.477 176.600 -0.380 0.000 1.048 154 K CA 1.522 57.702 56.287 -0.178 0.000 0.930 154 K CB -0.625 31.780 32.500 -0.159 0.000 0.714 154 K HN 0.368 nan 8.250 nan 0.000 0.438 155 G N 1.255 109.768 108.800 -0.478 0.000 2.418 155 G HA2 -0.207 3.753 3.960 0.001 0.000 0.217 155 G HA3 -0.207 3.753 3.960 0.001 0.000 0.217 155 G C 1.516 176.294 174.900 -0.204 0.000 1.158 155 G CA 0.714 45.499 45.100 -0.525 0.000 0.771 155 G HN 0.232 nan 8.290 nan 0.000 0.545 156 L N -0.460 120.741 121.223 -0.037 0.000 2.156 156 L HA 0.044 4.384 4.340 0.001 0.000 0.208 156 L C 2.630 179.533 176.870 0.054 0.000 1.095 156 L CA 0.188 55.085 54.840 0.096 0.000 0.770 156 L CB -0.280 41.926 42.059 0.246 0.000 0.914 156 L HN 0.194 nan 8.230 nan 0.000 0.439 157 L N 0.108 121.252 121.223 -0.130 0.000 2.072 157 L HA -0.135 4.206 4.340 0.001 0.000 0.205 157 L C 2.261 178.921 176.870 -0.350 0.000 1.079 157 L CA 1.676 56.185 54.840 -0.551 0.000 0.752 157 L CB -0.322 41.270 42.059 -0.777 0.000 0.906 157 L HN 0.095 nan 8.230 nan 0.000 0.436 158 I N -1.393 119.008 120.570 -0.282 0.000 2.286 158 I HA -0.267 3.903 4.170 0.001 0.000 0.248 158 I C 2.325 178.345 176.117 -0.161 0.000 1.115 158 I CA 1.147 62.308 61.300 -0.232 0.000 1.392 158 I CB -0.416 37.423 38.000 -0.269 0.000 1.065 158 I HN 0.181 nan 8.210 nan 0.000 0.418 159 S N 0.824 116.446 115.700 -0.130 0.000 2.355 159 S HA -0.129 4.341 4.470 0.001 0.000 0.222 159 S C 2.318 176.885 174.600 -0.055 0.000 1.031 159 S CA 1.291 59.449 58.200 -0.070 0.000 0.993 159 S CB -0.357 62.823 63.200 -0.034 0.000 0.859 159 S HN 0.530 nan 8.310 nan 0.000 0.453 160 A N 1.580 124.365 122.820 -0.060 0.000 1.908 160 A HA -0.098 4.223 4.320 0.001 0.000 0.218 160 A C 2.061 179.605 177.584 -0.068 0.000 1.181 160 A CA 1.406 53.419 52.037 -0.040 0.000 0.627 160 A CB -0.797 18.188 19.000 -0.024 0.000 0.818 160 A HN 0.505 nan 8.150 nan 0.000 0.445 161 I N -1.215 119.282 120.570 -0.120 0.000 2.394 161 I HA -0.219 3.951 4.170 0.001 0.000 0.251 161 I C 2.618 178.701 176.117 -0.056 0.000 1.136 161 I CA 1.190 62.428 61.300 -0.103 0.000 1.425 161 I CB -0.296 37.616 38.000 -0.147 0.000 1.079 161 I HN 0.281 nan 8.210 nan 0.000 0.425 162 R N 0.196 120.663 120.500 -0.055 0.000 2.240 162 R HA -0.031 4.310 4.340 0.001 0.000 0.203 162 R C 0.721 177.015 176.300 -0.011 0.000 1.011 162 R CA 0.184 56.265 56.100 -0.031 0.000 1.007 162 R CB -0.210 30.067 30.300 -0.039 0.000 0.911 162 R HN 0.254 nan 8.270 nan 0.000 0.468 163 D N 1.212 121.606 120.400 -0.009 0.000 2.401 163 D HA -0.044 4.596 4.640 0.001 0.000 0.254 163 D C 0.011 176.330 176.300 0.032 0.000 1.192 163 D CA 0.170 54.173 54.000 0.005 0.000 0.885 163 D CB 0.624 41.428 40.800 0.006 0.000 1.147 163 D HN -0.032 nan 8.370 nan 0.000 0.478 164 N N 3.278 121.999 118.700 0.034 0.000 2.501 164 N HA 0.008 4.749 4.740 0.001 0.000 0.195 164 N C -0.612 174.995 175.510 0.161 0.000 1.213 164 N CA 0.341 53.448 53.050 0.095 0.000 0.864 164 N CB 0.320 38.778 38.487 -0.047 0.000 0.999 164 N HN 0.492 nan 8.380 nan 0.000 0.454 165 D N -0.390 120.068 120.400 0.097 0.000 2.523 165 D HA 0.335 4.975 4.640 0.001 0.000 0.236 165 D C -2.685 173.657 176.300 0.070 0.000 1.094 165 D CA -1.519 52.539 54.000 0.097 0.000 0.942 165 D CB 2.271 43.111 40.800 0.067 0.000 1.447 165 D HN -0.177 nan 8.370 nan 0.000 0.479 166 P HA 0.079 nan 4.420 nan 0.000 0.265 166 P C -0.713 176.608 177.300 0.035 0.000 1.193 166 P CA -0.053 63.076 63.100 0.048 0.000 0.765 166 P CB 0.633 32.362 31.700 0.049 0.000 0.823 167 V N 5.165 125.097 119.914 0.030 0.000 2.623 167 V HA 0.274 4.395 4.120 0.001 0.000 0.304 167 V C -0.110 176.005 176.094 0.035 0.000 1.054 167 V CA -0.573 61.745 62.300 0.030 0.000 0.882 167 V CB 1.805 33.652 31.823 0.041 0.000 1.002 167 V HN 0.280 nan 8.190 nan 0.000 0.424 168 I N 5.091 125.666 120.570 0.008 0.000 2.325 168 I HA 0.343 4.514 4.170 0.001 0.000 0.291 168 I C -0.446 175.653 176.117 -0.031 0.000 1.019 168 I CA 0.078 61.361 61.300 -0.027 0.000 1.302 168 I CB 0.542 38.481 38.000 -0.101 0.000 1.401 168 I HN 0.510 nan 8.210 nan 0.000 0.485 169 F N 7.495 127.353 119.950 -0.153 0.000 2.308 169 F HA 0.532 5.060 4.527 0.001 0.000 0.370 169 F C -0.590 175.112 175.800 -0.164 0.000 1.100 169 F CA -0.578 57.341 58.000 -0.135 0.000 1.108 169 F CB 0.518 39.463 39.000 -0.092 0.000 1.293 169 F HN 0.211 nan 8.300 nan 0.000 0.478 170 L N 6.041 127.004 121.223 -0.434 0.000 2.264 170 L HA 0.380 4.721 4.340 0.001 0.000 0.289 170 L C -0.458 176.339 176.870 -0.120 0.000 1.044 170 L CA -0.424 54.224 54.840 -0.321 0.000 0.807 170 L CB 1.152 42.848 42.059 -0.605 0.000 1.192 170 L HN 0.516 nan 8.230 nan 0.000 0.425 171 E N 2.644 122.838 120.200 -0.010 0.000 2.092 171 E HA 0.190 4.541 4.350 0.001 0.000 0.271 171 E C -0.585 175.754 176.600 -0.435 0.000 0.919 171 E CA -0.625 55.660 56.400 -0.191 0.000 0.760 171 E CB 1.162 30.770 29.700 -0.153 0.000 1.106 171 E HN 0.377 nan 8.360 nan 0.000 0.408 172 H N 4.491 123.181 119.070 -0.634 0.000 2.929 172 H HA 0.032 4.589 4.556 0.001 0.000 0.317 172 H C 1.018 175.835 175.328 -0.852 0.000 1.031 172 H CA 0.337 55.818 56.048 -0.946 0.000 1.466 172 H CB 0.750 30.068 29.762 -0.740 0.000 1.482 172 H HN 0.676 nan 8.280 nan 0.000 0.561 173 L N 4.122 124.877 121.223 -0.781 0.000 2.079 173 L HA -0.214 4.126 4.340 0.001 0.000 0.210 173 L C 2.619 179.404 176.870 -0.143 0.000 1.081 173 L CA 1.504 56.055 54.840 -0.480 0.000 0.752 173 L CB -0.229 41.652 42.059 -0.297 0.000 0.896 173 L HN 0.542 nan 8.230 nan 0.000 0.433 174 K N 0.457 120.912 120.400 0.093 0.000 2.288 174 K HA -0.086 4.235 4.320 0.001 0.000 0.201 174 K C 1.776 178.398 176.600 0.038 0.000 1.048 174 K CA 0.757 57.114 56.287 0.116 0.000 0.956 174 K CB 0.142 32.738 32.500 0.160 0.000 0.746 174 K HN 0.326 nan 8.250 nan 0.000 0.461 175 L N -0.053 121.155 121.223 -0.026 0.000 2.585 175 L HA 0.031 4.372 4.340 0.001 0.000 0.226 175 L C 1.352 178.213 176.870 -0.014 0.000 1.113 175 L CA -0.207 54.619 54.840 -0.023 0.000 0.876 175 L CB -0.184 41.836 42.059 -0.065 0.000 1.072 175 L HN 0.077 nan 8.230 nan 0.000 0.468 176 Y N 1.272 121.542 120.300 -0.051 0.000 2.081 176 Y HA -0.208 4.342 4.550 0.001 0.000 0.280 176 Y C 2.029 177.894 175.900 -0.059 0.000 1.163 176 Y CA 1.426 59.483 58.100 -0.073 0.000 1.135 176 Y CB -0.057 38.339 38.460 -0.107 0.000 0.970 176 Y HN 0.072 nan 8.280 nan 0.000 0.498 177 R N -0.972 119.616 120.500 0.147 0.000 2.616 177 R HA 0.145 4.485 4.340 0.001 0.000 0.427 177 R C 1.621 177.960 176.300 0.064 0.000 1.030 177 R CA 0.662 56.803 56.100 0.070 0.000 1.133 177 R CB 0.298 30.646 30.300 0.080 0.000 1.444 177 R HN 0.243 nan 8.270 nan 0.000 0.578 178 S N 0.583 116.341 115.700 0.096 0.000 2.402 178 S HA -0.031 4.440 4.470 0.001 0.000 0.229 178 S C 0.549 175.297 174.600 0.246 0.000 1.021 178 S CA 0.497 58.786 58.200 0.149 0.000 0.974 178 S CB -0.339 62.955 63.200 0.156 0.000 0.800 178 S HN 0.332 nan 8.310 nan 0.000 0.484 179 F N -0.959 118.970 119.950 -0.035 0.000 2.741 179 F HA 0.756 5.283 4.527 0.001 0.000 0.313 179 F C -0.922 174.879 175.800 0.002 0.000 1.153 179 F CA -1.775 56.209 58.000 -0.027 0.000 0.931 179 F CB 0.982 39.949 39.000 -0.055 0.000 1.335 179 F HN -0.253 nan 8.300 nan 0.000 0.460 180 R N 1.177 121.665 120.500 -0.021 0.000 2.732 180 R HA 0.628 4.968 4.340 0.001 0.000 0.278 180 R C -1.343 174.956 176.300 -0.002 0.000 0.976 180 R CA -0.981 55.054 56.100 -0.109 0.000 0.963 180 R CB 2.165 32.455 30.300 -0.018 0.000 1.150 180 R HN 0.848 nan 8.270 nan 0.000 0.478 181 Q N 1.143 120.917 119.800 -0.043 0.000 2.416 181 Q HA 0.162 4.503 4.340 0.001 0.000 0.281 181 Q C -1.487 174.543 176.000 0.050 0.000 1.067 181 Q CA -0.810 55.027 55.803 0.056 0.000 0.809 181 Q CB 2.242 31.039 28.738 0.097 0.000 1.418 181 Q HN 0.427 nan 8.270 nan 0.000 0.411 182 E N 1.760 121.994 120.200 0.057 0.000 2.220 182 E HA 0.261 4.612 4.350 0.001 0.000 0.272 182 E C -1.630 175.025 176.600 0.090 0.000 1.099 182 E CA 0.055 56.485 56.400 0.050 0.000 0.907 182 E CB 0.582 30.296 29.700 0.023 0.000 1.022 182 E HN 0.311 nan 8.360 nan 0.000 0.428 183 V N 7.863 127.843 119.914 0.110 0.000 2.417 183 V HA 0.395 4.516 4.120 0.001 0.000 0.291 183 V C -2.130 174.045 176.094 0.135 0.000 1.024 183 V CA -2.216 60.192 62.300 0.180 0.000 0.861 183 V CB 1.661 33.595 31.823 0.185 0.000 0.985 183 V HN 0.734 nan 8.190 nan 0.000 0.436 184 P HA 0.201 nan 4.420 nan 0.000 0.268 184 P C -0.410 176.979 177.300 0.148 0.000 1.204 184 P CA -0.175 62.970 63.100 0.075 0.000 0.768 184 P CB 0.596 32.272 31.700 -0.039 0.000 0.842 185 E N 1.306 121.568 120.200 0.104 0.000 2.369 185 E HA 0.514 4.864 4.350 0.001 0.000 0.255 185 E C 0.926 177.597 176.600 0.117 0.000 1.172 185 E CA 0.336 56.796 56.400 0.100 0.000 0.932 185 E CB -0.089 29.650 29.700 0.065 0.000 1.040 185 E HN 0.704 nan 8.360 nan 0.000 0.454 186 G N 0.598 109.454 108.800 0.093 0.000 2.782 186 G HA2 -0.147 3.814 3.960 0.001 0.000 0.228 186 G HA3 -0.147 3.814 3.960 0.001 0.000 0.228 186 G C -0.841 174.121 174.900 0.104 0.000 1.372 186 G CA -0.203 44.948 45.100 0.085 0.000 0.862 186 G HN 0.647 nan 8.290 nan 0.000 0.547 187 E N -0.583 119.660 120.200 0.072 0.000 2.283 187 E HA 0.774 5.125 4.350 0.001 0.000 0.271 187 E C -0.162 176.514 176.600 0.128 0.000 1.031 187 E CA -0.372 56.040 56.400 0.020 0.000 0.868 187 E CB 1.233 30.917 29.700 -0.026 0.000 1.094 187 E HN 1.857 nan 8.360 nan 0.000 0.401 188 Y N -1.628 118.649 120.300 -0.038 0.000 2.641 188 Y HA 0.655 5.205 4.550 0.001 0.000 0.333 188 Y C -1.193 174.670 175.900 -0.062 0.000 1.174 188 Y CA -0.807 57.272 58.100 -0.035 0.000 1.057 188 Y CB 0.964 39.408 38.460 -0.026 0.000 1.322 188 Y HN 0.765 nan 8.280 nan 0.000 0.457 189 T N 0.284 114.878 114.554 0.066 0.000 2.916 189 T HA 0.844 5.195 4.350 0.001 0.000 0.292 189 T C -1.147 173.600 174.700 0.078 0.000 1.055 189 T CA -0.781 61.297 62.100 -0.037 0.000 1.009 189 T CB 2.001 70.853 68.868 -0.027 0.000 1.118 189 T HN 0.776 nan 8.240 nan 0.000 0.497 190 I N 1.967 122.553 120.570 0.027 0.000 2.466 190 I HA 0.386 4.557 4.170 0.001 0.000 0.289 190 I C -2.604 173.542 176.117 0.049 0.000 1.026 190 I CA -2.792 58.553 61.300 0.076 0.000 1.078 190 I CB 2.569 40.623 38.000 0.089 0.000 1.249 190 I HN 0.434 nan 8.210 nan 0.000 0.429 191 P HA 0.167 nan 4.420 nan 0.000 0.266 191 P C -0.433 176.888 177.300 0.035 0.000 1.195 191 P CA 0.104 63.226 63.100 0.037 0.000 0.768 191 P CB 0.515 32.238 31.700 0.038 0.000 0.838 192 I N 1.801 122.386 120.570 0.025 0.000 2.474 192 I HA 0.279 4.449 4.170 0.001 0.000 0.287 192 I C 1.436 177.560 176.117 0.011 0.000 1.048 192 I CA 0.426 61.738 61.300 0.021 0.000 1.383 192 I CB 0.224 38.235 38.000 0.018 0.000 1.412 192 I HN 0.688 nan 8.210 nan 0.000 0.531 193 G N 4.096 112.898 108.800 0.003 0.000 2.137 193 G HA2 -0.259 3.702 3.960 0.001 0.000 0.237 193 G HA3 -0.259 3.702 3.960 0.001 0.000 0.237 193 G C -0.126 174.776 174.900 0.004 0.000 1.002 193 G CA -0.135 44.962 45.100 -0.005 0.000 0.702 193 G HN 0.589 nan 8.290 nan 0.000 0.515 194 K N 0.437 120.846 120.400 0.015 0.000 2.502 194 K HA 0.804 5.124 4.320 0.001 0.000 0.254 194 K C 0.445 177.064 176.600 0.032 0.000 0.947 194 K CA 0.255 56.557 56.287 0.024 0.000 0.834 194 K CB 1.080 33.601 32.500 0.035 0.000 1.112 194 K HN 0.750 nan 8.250 nan 0.000 0.427 195 A N 2.999 125.835 122.820 0.027 0.000 2.240 195 A HA 0.652 4.973 4.320 0.001 0.000 0.292 195 A C -0.680 176.930 177.584 0.043 0.000 1.121 195 A CA -0.034 52.024 52.037 0.035 0.000 0.851 195 A CB 0.245 19.261 19.000 0.026 0.000 1.167 195 A HN 0.896 nan 8.150 nan 0.000 0.503 196 D N -1.529 118.899 120.400 0.046 0.000 2.609 196 D HA 0.304 4.945 4.640 0.001 0.000 0.239 196 D C -1.246 175.074 176.300 0.033 0.000 1.229 196 D CA -0.516 53.511 54.000 0.044 0.000 0.808 196 D CB 0.486 41.323 40.800 0.061 0.000 1.448 196 D HN 0.182 nan 8.370 nan 0.000 0.433 197 I N 1.932 122.515 120.570 0.022 0.000 2.322 197 I HA 0.127 4.298 4.170 0.001 0.000 0.292 197 I C 1.360 177.482 176.117 0.008 0.000 1.060 197 I CA -0.448 60.860 61.300 0.012 0.000 1.309 197 I CB 0.783 38.786 38.000 0.005 0.000 1.415 197 I HN 0.323 nan 8.210 nan 0.000 0.492 198 K N 5.099 125.504 120.400 0.008 0.000 2.305 198 K HA 0.101 4.422 4.320 0.001 0.000 0.199 198 K C 0.729 177.321 176.600 -0.013 0.000 1.047 198 K CA 0.500 56.788 56.287 0.002 0.000 0.976 198 K CB 0.397 32.901 32.500 0.005 0.000 0.765 198 K HN 0.514 nan 8.250 nan 0.000 0.474 199 R N 1.006 121.498 120.500 -0.013 0.000 2.523 199 R HA 0.092 4.432 4.340 0.001 0.000 0.278 199 R C -1.442 174.849 176.300 -0.015 0.000 1.150 199 R CA -0.216 55.873 56.100 -0.019 0.000 0.987 199 R CB 1.355 31.639 30.300 -0.028 0.000 1.232 199 R HN -0.045 nan 8.270 nan 0.000 0.424 200 E N 2.609 122.801 120.200 -0.014 0.000 2.316 200 E HA 0.385 4.735 4.350 0.001 0.000 0.275 200 E C -0.744 175.849 176.600 -0.012 0.000 1.029 200 E CA -0.067 56.326 56.400 -0.011 0.000 0.871 200 E CB 1.067 30.761 29.700 -0.011 0.000 1.022 200 E HN 0.740 nan 8.360 nan 0.000 0.418 201 G N 2.593 111.387 108.800 -0.009 0.000 2.798 201 G HA2 0.329 4.290 3.960 0.001 0.000 0.286 201 G HA3 0.329 4.290 3.960 0.001 0.000 0.286 201 G C -0.394 174.502 174.900 -0.007 0.000 1.389 201 G CA -0.517 44.578 45.100 -0.009 0.000 0.894 201 G HN 0.572 nan 8.290 nan 0.000 0.488 202 K N -1.805 118.591 120.400 -0.006 0.000 2.558 202 K HA 0.281 4.602 4.320 0.001 0.000 0.215 202 K C -0.303 176.295 176.600 -0.003 0.000 1.298 202 K CA -0.124 56.161 56.287 -0.004 0.000 1.008 202 K CB 1.038 33.536 32.500 -0.004 0.000 1.073 202 K HN 0.218 nan 8.250 nan 0.000 0.606 203 D N 0.950 121.348 120.400 -0.003 0.000 2.423 203 D HA 0.278 4.919 4.640 0.001 0.000 0.212 203 D C 0.092 176.391 176.300 -0.002 0.000 1.060 203 D CA 0.354 54.353 54.000 -0.001 0.000 0.872 203 D CB 1.325 42.125 40.800 -0.000 0.000 1.012 203 D HN 0.244 nan 8.370 nan 0.000 0.503 204 I N 0.066 120.633 120.570 -0.005 0.000 2.785 204 I HA 0.109 4.279 4.170 0.001 0.000 0.293 204 I C -1.506 174.605 176.117 -0.009 0.000 1.446 204 I CA -0.278 61.017 61.300 -0.008 0.000 1.028 204 I CB 2.303 40.299 38.000 -0.008 0.000 1.349 204 I HN -0.341 nan 8.210 nan 0.000 0.438 205 T N 7.506 122.054 114.554 -0.011 0.000 2.733 205 T HA 0.504 4.855 4.350 0.001 0.000 0.294 205 T C -0.187 174.508 174.700 -0.009 0.000 0.956 205 T CA -0.299 61.796 62.100 -0.008 0.000 0.987 205 T CB 0.492 69.355 68.868 -0.008 0.000 0.920 205 T HN 0.200 nan 8.240 nan 0.000 0.470 206 I N 5.255 125.821 120.570 -0.007 0.000 2.306 206 I HA 0.366 4.536 4.170 0.001 0.000 0.288 206 I C 0.175 176.294 176.117 0.003 0.000 1.036 206 I CA -0.734 60.562 61.300 -0.007 0.000 1.221 206 I CB 0.506 38.499 38.000 -0.013 0.000 1.385 206 I HN 0.564 nan 8.210 nan 0.000 0.472 207 I N 5.625 126.202 120.570 0.012 0.000 2.331 207 I HA 0.677 4.848 4.170 0.001 0.000 0.292 207 I C 0.429 176.578 176.117 0.054 0.000 0.998 207 I CA -0.189 61.132 61.300 0.036 0.000 1.267 207 I CB 1.497 39.521 38.000 0.041 0.000 1.386 207 I HN 0.699 nan 8.210 nan 0.000 0.476 208 A N 6.086 128.953 122.820 0.077 0.000 2.588 208 A HA 0.925 5.246 4.320 0.001 0.000 0.290 208 A C -1.703 175.989 177.584 0.180 0.000 1.136 208 A CA -0.510 51.568 52.037 0.068 0.000 0.681 208 A CB 1.896 20.883 19.000 -0.022 0.000 1.282 208 A HN 0.727 nan 8.150 nan 0.000 0.421 209 Y N -2.622 117.688 120.300 0.017 0.000 2.592 209 Y HA 0.683 5.234 4.550 0.001 0.000 0.334 209 Y C 0.493 176.422 175.900 0.049 0.000 1.136 209 Y CA -0.525 57.589 58.100 0.024 0.000 1.042 209 Y CB 0.360 38.829 38.460 0.016 0.000 1.325 209 Y HN 2.511 nan 8.280 nan 0.000 0.457 210 G N 1.122 110.016 108.800 0.157 0.000 2.528 210 G HA2 -0.074 3.887 3.960 0.001 0.000 0.262 210 G HA3 -0.074 3.887 3.960 0.001 0.000 0.262 210 G C 0.952 175.758 174.900 -0.156 0.000 1.200 210 G CA 0.915 46.059 45.100 0.073 0.000 0.951 210 G HN 1.902 nan 8.290 nan 0.000 0.566 211 A N -1.283 121.281 122.820 -0.427 0.000 2.121 211 A HA 0.222 4.543 4.320 0.001 0.000 0.218 211 A C 2.425 179.889 177.584 -0.199 0.000 1.154 211 A CA 2.490 54.233 52.037 -0.490 0.000 0.679 211 A CB -0.349 18.100 19.000 -0.919 0.000 0.795 211 A HN 0.636 nan 8.150 nan 0.000 0.458 212 M N -0.420 119.074 119.600 -0.178 0.000 2.460 212 M HA -0.047 4.433 4.480 0.001 0.000 0.263 212 M C 1.955 178.204 176.300 -0.085 0.000 1.071 212 M CA 0.817 56.039 55.300 -0.130 0.000 1.096 212 M CB -1.159 31.320 32.600 -0.202 0.000 1.408 212 M HN 0.252 nan 8.290 nan 0.000 0.463 213 V N -0.570 119.305 119.914 -0.065 0.000 2.307 213 V HA -0.282 3.839 4.120 0.001 0.000 0.245 213 V C 2.407 178.480 176.094 -0.035 0.000 1.045 213 V CA 2.189 64.472 62.300 -0.030 0.000 1.024 213 V CB -1.067 30.758 31.823 0.003 0.000 0.651 213 V HN 0.456 nan 8.190 nan 0.000 0.449 214 H N 0.528 119.521 119.070 -0.129 0.000 2.387 214 H HA -0.121 4.435 4.556 0.001 0.000 0.299 214 H C 2.227 177.485 175.328 -0.117 0.000 1.090 214 H CA 1.834 57.787 56.048 -0.158 0.000 1.332 214 H CB 0.086 29.725 29.762 -0.204 0.000 1.386 214 H HN 0.364 nan 8.280 nan 0.000 0.516 215 E N -0.082 120.024 120.200 -0.157 0.000 2.152 215 E HA -0.082 4.269 4.350 0.001 0.000 0.192 215 E C 2.377 178.918 176.600 -0.099 0.000 0.983 215 E CA 0.984 57.308 56.400 -0.127 0.000 0.818 215 E CB -0.091 29.613 29.700 0.008 0.000 0.758 215 E HN 0.461 nan 8.360 nan 0.000 0.467 216 S N 1.039 116.684 115.700 -0.092 0.000 2.387 216 S HA -0.010 4.460 4.470 0.001 0.000 0.226 216 S C 2.152 176.699 174.600 -0.088 0.000 1.026 216 S CA 0.515 58.676 58.200 -0.065 0.000 0.972 216 S CB -0.096 63.075 63.200 -0.048 0.000 0.814 216 S HN 0.157 nan 8.310 nan 0.000 0.477 217 L N 1.240 122.380 121.223 -0.138 0.000 2.056 217 L HA -0.044 4.297 4.340 0.001 0.000 0.207 217 L C 2.523 179.275 176.870 -0.195 0.000 1.078 217 L CA 1.140 55.891 54.840 -0.148 0.000 0.749 217 L CB -0.352 41.616 42.059 -0.152 0.000 0.901 217 L HN 0.236 nan 8.230 nan 0.000 0.433 218 K N 0.256 120.464 120.400 -0.320 0.000 2.097 218 K HA -0.170 4.150 4.320 0.001 0.000 0.206 218 K C 2.083 178.577 176.600 -0.177 0.000 1.049 218 K CA 1.260 57.327 56.287 -0.367 0.000 0.933 218 K CB -0.014 32.114 32.500 -0.620 0.000 0.717 218 K HN 0.283 nan 8.250 nan 0.000 0.442 219 A N 0.833 123.623 122.820 -0.049 0.000 1.897 219 A HA 0.003 4.324 4.320 0.001 0.000 0.215 219 A C 2.288 179.875 177.584 0.005 0.000 1.181 219 A CA 1.459 53.532 52.037 0.060 0.000 0.620 219 A CB -0.668 18.372 19.000 0.067 0.000 0.821 219 A HN 0.423 nan 8.150 nan 0.000 0.443 220 A N 0.159 122.960 122.820 -0.032 0.000 1.908 220 A HA 0.099 4.420 4.320 0.001 0.000 0.218 220 A C 2.498 180.062 177.584 -0.034 0.000 1.181 220 A CA 2.206 54.224 52.037 -0.031 0.000 0.627 220 A CB -1.065 17.910 19.000 -0.041 0.000 0.818 220 A HN 1.086 nan 8.150 nan 0.000 0.445 221 A N -0.503 122.283 122.820 -0.057 0.000 1.940 221 A HA -0.175 4.146 4.320 0.001 0.000 0.219 221 A C 1.934 179.496 177.584 -0.036 0.000 1.176 221 A CA 1.794 53.796 52.037 -0.058 0.000 0.631 221 A CB -0.387 18.557 19.000 -0.093 0.000 0.814 221 A HN 0.489 nan 8.150 nan 0.000 0.446 222 E N -0.120 120.069 120.200 -0.018 0.000 2.158 222 E HA -0.034 4.316 4.350 0.001 0.000 0.191 222 E C 1.997 178.605 176.600 0.013 0.000 0.982 222 E CA 0.617 57.025 56.400 0.013 0.000 0.823 222 E CB -0.342 29.400 29.700 0.071 0.000 0.766 222 E HN 0.688 nan 8.360 nan 0.000 0.468 223 L N 0.724 121.952 121.223 0.009 0.000 2.217 223 L HA -0.133 4.208 4.340 0.001 0.000 0.211 223 L C 2.398 179.267 176.870 -0.002 0.000 1.107 223 L CA 0.836 55.679 54.840 0.004 0.000 0.783 223 L CB -0.190 41.870 42.059 0.002 0.000 0.919 223 L HN 0.040 nan 8.230 nan 0.000 0.442 224 E N 0.880 121.076 120.200 -0.008 0.000 2.268 224 E HA -0.182 4.168 4.350 0.001 0.000 0.195 224 E C 1.885 178.480 176.600 -0.008 0.000 0.995 224 E CA 1.124 57.518 56.400 -0.010 0.000 0.836 224 E CB 0.044 29.734 29.700 -0.017 0.000 0.763 224 E HN 0.291 nan 8.360 nan 0.000 0.491 225 K N 0.026 120.422 120.400 -0.006 0.000 2.365 225 K HA -0.052 4.269 4.320 0.001 0.000 0.199 225 K C 1.022 177.621 176.600 -0.001 0.000 1.045 225 K CA 1.136 57.421 56.287 -0.004 0.000 0.962 225 K CB 0.118 32.618 32.500 -0.001 0.000 0.759 225 K HN 0.234 nan 8.250 nan 0.000 0.469 226 E N -0.473 119.727 120.200 -0.000 0.000 2.501 226 E HA 0.098 4.448 4.350 0.001 0.000 0.201 226 E C 0.428 177.027 176.600 -0.001 0.000 1.016 226 E CA 0.085 56.485 56.400 0.000 0.000 0.920 226 E CB 1.003 30.705 29.700 0.002 0.000 1.023 226 E HN 0.364 nan 8.360 nan 0.000 0.474 227 G N 2.027 110.826 108.800 -0.002 0.000 2.136 227 G HA2 -0.277 3.684 3.960 0.001 0.000 0.242 227 G HA3 -0.277 3.684 3.960 0.001 0.000 0.242 227 G C 0.121 175.020 174.900 -0.002 0.000 0.989 227 G CA -0.131 44.967 45.100 -0.003 0.000 0.682 227 G HN 0.258 nan 8.290 nan 0.000 0.522 228 I N 1.660 122.228 120.570 -0.002 0.000 2.307 228 I HA 0.373 4.543 4.170 0.001 0.000 0.289 228 I C 0.669 176.783 176.117 -0.005 0.000 1.021 228 I CA -0.397 60.902 61.300 -0.002 0.000 1.224 228 I CB 1.753 39.753 38.000 0.000 0.000 1.376 228 I HN 0.123 nan 8.210 nan 0.000 0.470 229 S N 5.962 121.659 115.700 -0.005 0.000 2.400 229 S HA 0.583 5.053 4.470 0.001 0.000 0.295 229 S C 0.028 174.623 174.600 -0.008 0.000 1.113 229 S CA -0.589 57.606 58.200 -0.008 0.000 1.064 229 S CB 0.128 63.324 63.200 -0.007 0.000 0.990 229 S HN 0.656 nan 8.310 nan 0.000 0.502 230 A N 4.397 127.210 122.820 -0.011 0.000 2.292 230 A HA 0.526 4.847 4.320 0.001 0.000 0.319 230 A C -0.087 177.489 177.584 -0.014 0.000 1.206 230 A CA -0.704 51.326 52.037 -0.012 0.000 0.835 230 A CB 0.568 19.560 19.000 -0.013 0.000 1.164 230 A HN 0.839 nan 8.150 nan 0.000 0.505 231 E N 2.442 122.635 120.200 -0.011 0.000 2.081 231 E HA 0.449 4.800 4.350 0.001 0.000 0.281 231 E C -1.223 175.372 176.600 -0.009 0.000 0.986 231 E CA -0.399 55.995 56.400 -0.010 0.000 0.796 231 E CB 0.912 30.608 29.700 -0.006 0.000 1.085 231 E HN 0.403 nan 8.360 nan 0.000 0.398 232 V N 5.775 125.683 119.914 -0.011 0.000 2.385 232 V HA 0.158 4.279 4.120 0.001 0.000 0.269 232 V C -0.079 176.016 176.094 0.002 0.000 1.043 232 V CA -0.552 61.742 62.300 -0.009 0.000 0.906 232 V CB 1.167 32.978 31.823 -0.020 0.000 0.995 232 V HN 0.491 nan 8.190 nan 0.000 0.467 233 V N 4.921 124.841 119.914 0.011 0.000 2.398 233 V HA 0.522 4.643 4.120 0.001 0.000 0.286 233 V C -0.581 175.535 176.094 0.037 0.000 1.026 233 V CA -0.405 61.908 62.300 0.021 0.000 0.868 233 V CB 1.867 33.702 31.823 0.020 0.000 0.982 233 V HN 0.933 nan 8.190 nan 0.000 0.443 234 D N 5.143 125.570 120.400 0.045 0.000 2.317 234 D HA 0.299 4.940 4.640 0.001 0.000 0.234 234 D C 1.027 177.367 176.300 0.067 0.000 1.112 234 D CA -0.163 53.876 54.000 0.065 0.000 0.840 234 D CB 1.562 42.402 40.800 0.066 0.000 1.078 234 D HN 0.535 nan 8.370 nan 0.000 0.486 235 L N 3.892 125.165 121.223 0.083 0.000 2.012 235 L HA -0.180 4.161 4.340 0.001 0.000 0.210 235 L C 1.949 178.834 176.870 0.025 0.000 1.073 235 L CA 0.837 55.703 54.840 0.044 0.000 0.748 235 L CB -0.272 41.799 42.059 0.020 0.000 0.891 235 L HN 0.591 nan 8.230 nan 0.000 0.431 236 R N -2.241 118.284 120.500 0.042 0.000 4.115 236 R HA -0.191 4.149 4.340 0.001 0.000 0.417 236 R C 0.068 176.351 176.300 -0.027 0.000 0.756 236 R CA 1.720 57.834 56.100 0.022 0.000 1.709 236 R CB -1.952 28.374 30.300 0.045 0.000 2.307 236 R HN 0.347 nan 8.270 nan 0.000 0.451 237 T N 0.336 114.863 114.554 -0.045 0.000 2.881 237 T HA 0.390 4.741 4.350 0.001 0.000 0.291 237 T C 0.823 175.446 174.700 -0.128 0.000 0.990 237 T CA -0.061 61.991 62.100 -0.080 0.000 0.976 237 T CB 2.422 71.263 68.868 -0.044 0.000 0.970 237 T HN 0.171 nan 8.240 nan 0.000 0.438 238 V N 0.604 120.396 119.914 -0.204 0.000 3.649 238 V HA 0.428 4.548 4.120 0.001 0.000 0.275 238 V C 0.202 176.183 176.094 -0.188 0.000 1.281 238 V CA 0.263 62.397 62.300 -0.277 0.000 1.143 238 V CB -0.387 31.132 31.823 -0.506 0.000 0.892 238 V HN 0.720 nan 8.190 nan 0.000 0.441 239 Q N 1.440 121.161 119.800 -0.132 0.000 2.536 239 Q HA 0.427 4.768 4.340 0.001 0.000 0.231 239 Q C -3.276 172.686 176.000 -0.063 0.000 0.811 239 Q CA -0.916 54.833 55.803 -0.091 0.000 0.966 239 Q CB 2.492 31.176 28.738 -0.090 0.000 1.512 239 Q HN 0.301 nan 8.270 nan 0.000 0.456 240 P HA 0.235 nan 4.420 nan 0.000 0.281 240 P C -0.404 176.867 177.300 -0.047 0.000 1.249 240 P CA -0.354 62.721 63.100 -0.042 0.000 0.810 240 P CB 1.106 32.790 31.700 -0.026 0.000 1.008 241 L N 1.388 122.582 121.223 -0.047 0.000 2.464 241 L HA 0.156 4.497 4.340 0.001 0.000 0.264 241 L C 1.092 177.947 176.870 -0.025 0.000 1.199 241 L CA 0.058 54.872 54.840 -0.044 0.000 0.818 241 L CB -0.007 42.027 42.059 -0.042 0.000 1.102 241 L HN 0.351 nan 8.230 nan 0.000 0.473 242 D N 1.706 122.096 120.400 -0.018 0.000 2.524 242 D HA 0.129 4.769 4.640 0.001 0.000 0.222 242 D C 1.162 177.459 176.300 -0.005 0.000 1.142 242 D CA -0.310 53.687 54.000 -0.007 0.000 0.973 242 D CB 0.467 41.267 40.800 0.001 0.000 1.025 242 D HN 0.245 nan 8.370 nan 0.000 0.519 243 I N 1.864 122.430 120.570 -0.007 0.000 2.151 243 I HA -0.267 3.904 4.170 0.001 0.000 0.243 243 I C 1.928 178.044 176.117 -0.002 0.000 1.080 243 I CA 1.213 62.509 61.300 -0.006 0.000 1.339 243 I CB -0.758 37.238 38.000 -0.007 0.000 1.039 243 I HN 0.455 nan 8.210 nan 0.000 0.409 244 E N 0.397 120.597 120.200 -0.000 0.000 2.070 244 E HA -0.218 4.132 4.350 0.001 0.000 0.197 244 E C 2.120 178.722 176.600 0.003 0.000 1.004 244 E CA 2.164 58.565 56.400 0.002 0.000 0.805 244 E CB -0.280 29.422 29.700 0.003 0.000 0.744 244 E HN 0.477 nan 8.360 nan 0.000 0.451 245 T N 1.147 115.705 114.554 0.005 0.000 2.857 245 T HA -0.063 4.287 4.350 0.001 0.000 0.266 245 T C 1.996 176.700 174.700 0.005 0.000 1.048 245 T CA 0.745 62.849 62.100 0.007 0.000 1.139 245 T CB -0.127 68.748 68.868 0.012 0.000 0.874 245 T HN 0.097 nan 8.240 nan 0.000 0.455 246 I N 0.926 121.498 120.570 0.004 0.000 2.113 246 I HA -0.143 4.027 4.170 0.001 0.000 0.238 246 I C 2.264 178.381 176.117 -0.001 0.000 1.070 246 I CA 1.046 62.347 61.300 0.002 0.000 1.332 246 I CB -0.393 37.608 38.000 0.000 0.000 1.044 246 I HN 0.158 nan 8.210 nan 0.000 0.402 247 I N 1.228 121.797 120.570 -0.002 0.000 2.226 247 I HA -0.201 3.970 4.170 0.001 0.000 0.245 247 I C 2.732 178.847 176.117 -0.003 0.000 1.100 247 I CA 1.841 63.138 61.300 -0.004 0.000 1.374 247 I CB -2.040 35.958 38.000 -0.004 0.000 1.057 247 I HN 0.272 nan 8.210 nan 0.000 0.413 248 G N -0.354 108.445 108.800 -0.001 0.000 2.450 248 G HA2 -0.276 3.685 3.960 0.001 0.000 0.220 248 G HA3 -0.276 3.685 3.960 0.001 0.000 0.220 248 G C 1.892 176.792 174.900 -0.001 0.000 1.130 248 G CA 1.205 46.305 45.100 -0.000 0.000 0.760 248 G HN 0.435 nan 8.290 nan 0.000 0.557 249 S N -0.652 115.048 115.700 -0.000 0.000 2.377 249 S HA -0.032 4.438 4.470 0.001 0.000 0.223 249 S C 2.508 177.106 174.600 -0.004 0.000 1.030 249 S CA 1.186 59.385 58.200 -0.001 0.000 0.970 249 S CB -0.187 63.014 63.200 0.001 0.000 0.830 249 S HN 0.111 nan 8.310 nan 0.000 0.473 250 V N 2.047 121.957 119.914 -0.005 0.000 2.407 250 V HA -0.112 4.009 4.120 0.001 0.000 0.248 250 V C 2.394 178.483 176.094 -0.008 0.000 1.055 250 V CA 1.945 64.239 62.300 -0.009 0.000 1.049 250 V CB -0.749 31.067 31.823 -0.012 0.000 0.662 250 V HN 0.524 nan 8.190 nan 0.000 0.455 251 E N -0.076 120.120 120.200 -0.006 0.000 2.150 251 E HA -0.236 4.114 4.350 0.001 0.000 0.193 251 E C 2.255 178.853 176.600 -0.004 0.000 0.985 251 E CA 1.088 57.486 56.400 -0.005 0.000 0.814 251 E CB -0.079 29.619 29.700 -0.004 0.000 0.752 251 E HN 0.543 nan 8.360 nan 0.000 0.466 252 K N 0.571 120.969 120.400 -0.003 0.000 2.076 252 K HA -0.106 4.214 4.320 0.001 0.000 0.204 252 K C 2.290 178.888 176.600 -0.003 0.000 1.051 252 K CA 1.736 58.021 56.287 -0.002 0.000 0.949 252 K CB 0.054 32.553 32.500 -0.002 0.000 0.726 252 K HN 0.147 nan 8.250 nan 0.000 0.443 253 T N -3.524 111.027 114.554 -0.004 0.000 2.894 253 T HA 0.147 4.497 4.350 0.001 0.000 0.258 253 T C 1.609 176.307 174.700 -0.004 0.000 1.043 253 T CA 1.002 63.100 62.100 -0.004 0.000 1.141 253 T CB -0.057 68.807 68.868 -0.006 0.000 0.873 253 T HN 0.416 nan 8.240 nan 0.000 0.449 254 G N 1.677 110.473 108.800 -0.007 0.000 2.225 254 G HA2 -0.223 3.737 3.960 0.001 0.000 0.254 254 G HA3 -0.223 3.737 3.960 0.001 0.000 0.254 254 G C 0.203 175.093 174.900 -0.016 0.000 0.988 254 G CA 0.086 45.181 45.100 -0.009 0.000 0.625 254 G HN 0.786 nan 8.290 nan 0.000 0.527 255 R N -0.132 120.357 120.500 -0.018 0.000 2.744 255 R HA 0.811 5.151 4.340 0.001 0.000 0.279 255 R C -0.447 175.836 176.300 -0.029 0.000 0.977 255 R CA -0.074 56.009 56.100 -0.028 0.000 0.906 255 R CB 2.249 32.538 30.300 -0.019 0.000 1.197 255 R HN 0.989 nan 8.270 nan 0.000 0.463 256 A N 2.283 125.079 122.820 -0.040 0.000 2.604 256 A HA 0.750 5.071 4.320 0.001 0.000 0.295 256 A C -1.296 176.265 177.584 -0.038 0.000 1.067 256 A CA -0.812 51.206 52.037 -0.032 0.000 0.683 256 A CB 1.429 20.414 19.000 -0.026 0.000 1.281 256 A HN 0.772 nan 8.150 nan 0.000 0.407 257 I N -1.414 119.140 120.570 -0.026 0.000 2.802 257 I HA 0.836 5.007 4.170 0.001 0.000 0.298 257 I C -1.334 174.775 176.117 -0.012 0.000 1.176 257 I CA -1.195 60.090 61.300 -0.026 0.000 1.025 257 I CB 2.142 40.124 38.000 -0.029 0.000 1.243 257 I HN 0.318 nan 8.210 nan 0.000 0.424 258 V N 4.936 124.845 119.914 -0.007 0.000 2.513 258 V HA 0.589 4.710 4.120 0.001 0.000 0.299 258 V C -0.134 175.962 176.094 0.003 0.000 1.035 258 V CA -0.663 61.647 62.300 0.015 0.000 0.889 258 V CB 1.800 33.643 31.823 0.034 0.000 0.988 258 V HN 0.573 nan 8.190 nan 0.000 0.440 259 V N 5.369 125.283 119.914 0.000 0.000 2.483 259 V HA 0.602 4.722 4.120 0.001 0.000 0.297 259 V C -0.365 175.660 176.094 -0.115 0.000 1.027 259 V CA -0.483 61.787 62.300 -0.049 0.000 0.855 259 V CB 1.546 33.333 31.823 -0.060 0.000 0.995 259 V HN 1.061 nan 8.190 nan 0.000 0.424 260 Q N 2.249 121.972 119.800 -0.127 0.000 2.456 260 Q HA 0.561 4.902 4.340 0.001 0.000 0.283 260 Q C 0.256 176.179 176.000 -0.129 0.000 1.084 260 Q CA -0.755 54.904 55.803 -0.240 0.000 0.801 260 Q CB 2.586 31.309 28.738 -0.025 0.000 1.434 260 Q HN 0.583 nan 8.270 nan 0.000 0.419 261 E N 1.081 121.226 120.200 -0.092 0.000 2.230 261 E HA 0.099 4.449 4.350 0.001 0.000 0.192 261 E C 0.178 176.856 176.600 0.129 0.000 0.987 261 E CA 0.651 57.086 56.400 0.058 0.000 0.841 261 E CB 0.161 29.972 29.700 0.186 0.000 0.783 261 E HN 0.675 nan 8.360 nan 0.000 0.481 262 A N 1.155 124.070 122.820 0.159 0.000 2.448 262 A HA 0.058 4.379 4.320 0.001 0.000 0.239 262 A C -0.088 177.562 177.584 0.109 0.000 1.080 262 A CA -0.310 51.852 52.037 0.209 0.000 0.779 262 A CB 0.234 19.359 19.000 0.209 0.000 1.026 262 A HN 0.230 nan 8.150 nan 0.000 0.499 263 Q N -0.368 119.530 119.800 0.164 0.000 2.479 263 Q HA 0.119 4.460 4.340 0.001 0.000 0.267 263 Q C 1.452 177.474 176.000 0.038 0.000 1.071 263 Q CA 0.712 56.561 55.803 0.076 0.000 0.935 263 Q CB 0.251 29.096 28.738 0.178 0.000 1.295 263 Q HN 0.747 nan 8.270 nan 0.000 0.476 264 R N 1.065 121.561 120.500 -0.007 0.000 2.105 264 R HA -0.237 4.103 4.340 0.001 0.000 0.239 264 R C 1.557 177.873 176.300 0.027 0.000 1.135 264 R CA 2.046 58.144 56.100 -0.002 0.000 0.967 264 R CB 0.068 30.354 30.300 -0.023 0.000 0.861 264 R HN 0.815 nan 8.270 nan 0.000 0.442 265 Q N -1.015 118.811 119.800 0.043 0.000 2.444 265 Q HA 0.191 4.532 4.340 0.001 0.000 0.206 265 Q C 0.310 176.347 176.000 0.062 0.000 0.948 265 Q CA 0.435 56.267 55.803 0.048 0.000 0.946 265 Q CB 0.492 29.261 28.738 0.051 0.000 1.027 265 Q HN 0.279 nan 8.270 nan 0.000 0.513 266 A N 0.461 123.328 122.820 0.079 0.000 3.184 266 A HA 0.804 5.125 4.320 0.001 0.000 0.206 266 A C 0.696 178.336 177.584 0.094 0.000 1.262 266 A CA -0.004 52.088 52.037 0.092 0.000 0.891 266 A CB -0.022 19.053 19.000 0.126 0.000 1.526 266 A HN 0.484 nan 8.150 nan 0.000 0.508 267 G N -1.241 107.626 108.800 0.112 0.000 2.575 267 G HA2 0.014 3.975 3.960 0.001 0.000 0.267 267 G HA3 0.014 3.975 3.960 0.001 0.000 0.267 267 G C 0.179 175.120 174.900 0.069 0.000 1.264 267 G CA 1.304 46.486 45.100 0.137 0.000 0.935 267 G HN 2.209 nan 8.290 nan 0.000 0.568 268 I N -3.478 117.131 120.570 0.066 0.000 4.160 268 I HA 0.756 4.926 4.170 0.001 0.000 0.325 268 I C 1.951 178.081 176.117 0.023 0.000 1.455 268 I CA 1.022 62.314 61.300 -0.013 0.000 1.142 268 I CB 0.133 38.051 38.000 -0.137 0.000 1.262 268 I HN 1.135 nan 8.210 nan 0.000 0.483 269 A N 1.412 124.283 122.820 0.085 0.000 1.969 269 A HA 0.200 4.521 4.320 0.001 0.000 0.218 269 A C 2.482 180.085 177.584 0.032 0.000 1.169 269 A CA 1.696 53.779 52.037 0.076 0.000 0.635 269 A CB -0.686 18.365 19.000 0.084 0.000 0.810 269 A HN 0.598 nan 8.150 nan 0.000 0.445 270 A N 0.348 123.182 122.820 0.024 0.000 1.930 270 A HA -0.177 4.144 4.320 0.001 0.000 0.217 270 A C 1.951 179.536 177.584 0.001 0.000 1.175 270 A CA 1.599 53.642 52.037 0.010 0.000 0.627 270 A CB -0.558 18.448 19.000 0.010 0.000 0.815 270 A HN 0.539 nan 8.150 nan 0.000 0.443 271 N N 0.279 118.977 118.700 -0.003 0.000 2.120 271 N HA -0.129 4.612 4.740 0.001 0.000 0.188 271 N C 1.787 177.289 175.510 -0.013 0.000 1.024 271 N CA 1.691 54.734 53.050 -0.013 0.000 0.852 271 N CB -0.469 38.003 38.487 -0.025 0.000 1.003 271 N HN 0.287 nan 8.380 nan 0.000 0.424 272 V N 1.008 120.917 119.914 -0.008 0.000 2.261 272 V HA -0.166 3.955 4.120 0.001 0.000 0.246 272 V C 2.519 178.609 176.094 -0.007 0.000 1.047 272 V CA 1.216 63.513 62.300 -0.005 0.000 1.015 272 V CB -0.645 31.184 31.823 0.010 0.000 0.642 272 V HN 0.044 nan 8.190 nan 0.000 0.446 273 V N 0.447 120.358 119.914 -0.006 0.000 2.392 273 V HA -0.267 3.853 4.120 0.001 0.000 0.249 273 V C 2.717 178.801 176.094 -0.015 0.000 1.059 273 V CA 2.041 64.333 62.300 -0.014 0.000 1.051 273 V CB -1.215 30.599 31.823 -0.015 0.000 0.658 273 V HN 0.560 nan 8.190 nan 0.000 0.455 274 A N -0.458 122.354 122.820 -0.012 0.000 1.902 274 A HA -0.180 4.140 4.320 0.001 0.000 0.217 274 A C 2.216 179.793 177.584 -0.012 0.000 1.181 274 A CA 1.558 53.587 52.037 -0.012 0.000 0.623 274 A CB -0.381 18.613 19.000 -0.010 0.000 0.818 274 A HN 0.513 nan 8.150 nan 0.000 0.443 275 E N -0.005 120.187 120.200 -0.012 0.000 2.106 275 E HA -0.123 4.227 4.350 0.001 0.000 0.192 275 E C 2.057 178.650 176.600 -0.012 0.000 0.984 275 E CA 0.741 57.134 56.400 -0.012 0.000 0.806 275 E CB -0.343 29.349 29.700 -0.013 0.000 0.750 275 E HN 0.567 nan 8.360 nan 0.000 0.458 276 I N 1.920 122.481 120.570 -0.014 0.000 2.090 276 I HA -0.279 3.891 4.170 0.001 0.000 0.236 276 I C 2.344 178.450 176.117 -0.018 0.000 1.064 276 I CA 1.312 62.602 61.300 -0.016 0.000 1.324 276 I CB -1.622 36.366 38.000 -0.020 0.000 1.044 276 I HN 0.144 nan 8.210 nan 0.000 0.399 277 N N 1.562 120.249 118.700 -0.021 0.000 2.073 277 N HA -0.326 4.414 4.740 0.001 0.000 0.199 277 N C 1.842 177.343 175.510 -0.015 0.000 1.023 277 N CA 2.486 55.523 53.050 -0.021 0.000 0.880 277 N CB -0.437 38.038 38.487 -0.021 0.000 1.052 277 N HN 0.478 nan 8.380 nan 0.000 0.449 278 E N -0.717 119.476 120.200 -0.012 0.000 2.204 278 E HA -0.130 4.221 4.350 0.001 0.000 0.195 278 E C 1.488 178.083 176.600 -0.008 0.000 0.990 278 E CA 0.842 57.236 56.400 -0.009 0.000 0.821 278 E CB 0.077 29.772 29.700 -0.008 0.000 0.750 278 E HN 0.503 nan 8.360 nan 0.000 0.477 279 R N -1.343 119.151 120.500 -0.009 0.000 2.394 279 R HA 0.295 4.636 4.340 0.001 0.000 0.220 279 R C 0.623 176.919 176.300 -0.008 0.000 0.887 279 R CA 0.591 56.687 56.100 -0.007 0.000 1.034 279 R CB 1.140 31.436 30.300 -0.007 0.000 1.179 279 R HN -0.003 nan 8.270 nan 0.000 0.561 280 A N 0.506 123.319 122.820 -0.010 0.000 2.573 280 A HA 0.243 4.564 4.320 0.001 0.000 0.269 280 A C 0.785 178.360 177.584 -0.014 0.000 0.901 280 A CA -0.419 51.611 52.037 -0.011 0.000 1.066 280 A CB -0.096 18.898 19.000 -0.011 0.000 1.221 280 A HN 0.230 nan 8.150 nan 0.000 0.483 281 I N -0.660 119.902 120.570 -0.014 0.000 2.676 281 I HA -0.057 4.113 4.170 0.001 0.000 0.259 281 I C 1.253 177.363 176.117 -0.011 0.000 1.194 281 I CA 1.064 62.354 61.300 -0.017 0.000 1.473 281 I CB 0.158 38.149 38.000 -0.015 0.000 1.096 281 I HN 0.440 nan 8.210 nan 0.000 0.443 282 L N -0.032 121.187 121.223 -0.007 0.000 2.610 282 L HA -0.003 4.337 4.340 0.001 0.000 0.232 282 L C 1.484 178.352 176.870 -0.003 0.000 1.149 282 L CA 0.300 55.138 54.840 -0.003 0.000 0.872 282 L CB -0.232 41.827 42.059 -0.001 0.000 0.992 282 L HN 0.132 nan 8.230 nan 0.000 0.447 283 S N -1.121 114.576 115.700 -0.006 0.000 2.632 283 S HA 0.297 4.767 4.470 0.001 0.000 0.237 283 S C 0.537 175.131 174.600 -0.009 0.000 1.037 283 S CA -0.433 57.763 58.200 -0.006 0.000 1.009 283 S CB 0.568 63.764 63.200 -0.006 0.000 0.974 283 S HN 0.111 nan 8.310 nan 0.000 0.544 284 L N 2.641 123.854 121.223 -0.017 0.000 2.360 284 L HA 0.267 4.608 4.340 0.001 0.000 0.276 284 L C 1.222 178.080 176.870 -0.019 0.000 1.121 284 L CA -0.168 54.654 54.840 -0.030 0.000 0.845 284 L CB 0.622 42.650 42.059 -0.052 0.000 1.143 284 L HN 0.114 nan 8.230 nan 0.000 0.452 285 E N 2.505 122.695 120.200 -0.015 0.000 2.385 285 E HA 0.183 4.534 4.350 0.001 0.000 0.194 285 E C 0.252 176.864 176.600 0.020 0.000 1.013 285 E CA 0.262 56.674 56.400 0.020 0.000 0.866 285 E CB 0.800 30.519 29.700 0.031 0.000 0.832 285 E HN 0.695 nan 8.360 nan 0.000 0.500 286 A N 1.453 124.209 122.820 -0.108 0.000 2.588 286 A HA 0.554 4.874 4.320 0.001 0.000 0.290 286 A C -2.735 174.596 177.584 -0.421 0.000 1.136 286 A CA -1.261 50.540 52.037 -0.393 0.000 0.681 286 A CB 1.035 19.819 19.000 -0.360 0.000 1.282 286 A HN -0.171 nan 8.150 nan 0.000 0.421 287 P HA 0.334 nan 4.420 nan 0.000 0.275 287 P C -0.497 176.661 177.300 -0.237 0.000 1.228 287 P CA -0.020 62.859 63.100 -0.368 0.000 0.786 287 P CB 0.840 32.304 31.700 -0.394 0.000 0.927 288 V N 4.528 124.355 119.914 -0.145 0.000 2.364 288 V HA 0.038 4.159 4.120 0.001 0.000 0.252 288 V C 0.918 176.964 176.094 -0.081 0.000 1.075 288 V CA 0.090 62.332 62.300 -0.096 0.000 1.033 288 V CB -0.901 30.884 31.823 -0.063 0.000 1.116 288 V HN 0.359 nan 8.190 nan 0.000 0.488 289 L N 5.586 126.761 121.223 -0.080 0.000 2.439 289 L HA 0.568 4.909 4.340 0.001 0.000 0.261 289 L C 0.517 177.362 176.870 -0.041 0.000 1.153 289 L CA -0.515 54.289 54.840 -0.060 0.000 0.808 289 L CB 0.806 42.831 42.059 -0.058 0.000 1.126 289 L HN 0.502 nan 8.230 nan 0.000 0.460 290 R N 0.641 121.120 120.500 -0.035 0.000 2.637 290 R HA 0.603 4.944 4.340 0.001 0.000 0.291 290 R C -1.321 174.955 176.300 -0.040 0.000 0.963 290 R CA -0.775 55.308 56.100 -0.028 0.000 0.901 290 R CB 2.349 32.639 30.300 -0.018 0.000 1.160 290 R HN 0.282 nan 8.270 nan 0.000 0.457 291 V N 2.314 122.202 119.914 -0.044 0.000 2.347 291 V HA 0.764 4.885 4.120 0.001 0.000 0.280 291 V C -0.247 175.802 176.094 -0.075 0.000 1.021 291 V CA -0.353 61.908 62.300 -0.065 0.000 0.847 291 V CB 1.144 32.928 31.823 -0.065 0.000 0.990 291 V HN 0.982 nan 8.190 nan 0.000 0.444 292 A N 4.051 126.809 122.820 -0.103 0.000 2.602 292 A HA 0.973 5.293 4.320 0.001 0.000 0.290 292 A C -0.387 177.060 177.584 -0.229 0.000 1.114 292 A CA -0.204 51.759 52.037 -0.124 0.000 0.683 292 A CB 1.357 20.313 19.000 -0.073 0.000 1.281 292 A HN 1.274 nan 8.150 nan 0.000 0.416 293 A N 0.529 123.151 122.820 -0.331 0.000 2.304 293 A HA 0.742 5.062 4.320 0.001 0.000 0.271 293 A C -2.557 174.698 177.584 -0.548 0.000 1.091 293 A CA -1.433 50.181 52.037 -0.705 0.000 0.812 293 A CB -0.568 17.660 19.000 -1.288 0.000 1.056 293 A HN 0.493 nan 8.150 nan 0.000 0.489 294 P HA 0.064 nan 4.420 nan 0.000 0.267 294 P C -0.646 176.637 177.300 -0.028 0.000 1.200 294 P CA 0.038 62.975 63.100 -0.272 0.000 0.772 294 P CB 0.343 31.909 31.700 -0.224 0.000 0.855 295 D N 0.891 121.316 120.400 0.042 0.000 2.941 295 D HA 0.028 4.668 4.640 0.001 0.000 0.236 295 D C 0.650 177.051 176.300 0.168 0.000 1.147 295 D CA 0.605 54.669 54.000 0.107 0.000 0.975 295 D CB -0.701 40.137 40.800 0.063 0.000 1.162 295 D HN 0.361 nan 8.370 nan 0.000 0.444 296 T N -4.087 110.642 114.554 0.290 0.000 2.940 296 T HA 0.495 4.846 4.350 0.001 0.000 0.288 296 T C 0.461 175.306 174.700 0.242 0.000 1.045 296 T CA -0.855 61.396 62.100 0.251 0.000 1.018 296 T CB 1.519 70.550 68.868 0.273 0.000 1.151 296 T HN -0.190 nan 8.240 nan 0.000 0.529 297 V N 1.481 121.456 119.914 0.101 0.000 3.178 297 V HA 0.079 4.200 4.120 0.001 0.000 0.306 297 V C 0.458 176.470 176.094 -0.137 0.000 1.107 297 V CA -0.436 61.883 62.300 0.031 0.000 1.195 297 V CB -0.415 31.393 31.823 -0.025 0.000 0.993 297 V HN 0.856 nan 8.190 nan 0.000 0.493 298 Y N 5.989 126.122 120.300 -0.280 0.000 2.903 298 Y HA 0.060 4.611 4.550 0.001 0.000 0.338 298 Y C -1.541 173.903 175.900 -0.762 0.000 1.265 298 Y CA -0.970 56.757 58.100 -0.622 0.000 1.532 298 Y CB 0.305 38.549 38.460 -0.361 0.000 1.293 298 Y HN 0.475 nan 8.280 nan 0.000 0.609 299 P HA 0.056 nan 4.420 nan 0.000 0.274 299 P C -0.827 176.186 177.300 -0.479 0.000 1.237 299 P CA -0.005 62.516 63.100 -0.964 0.000 0.793 299 P CB 0.542 31.558 31.700 -1.141 0.000 0.977 300 F N 0.349 120.128 119.950 -0.284 0.000 2.539 300 F HA 0.081 4.608 4.527 0.001 0.000 0.340 300 F C 2.221 177.897 175.800 -0.206 0.000 1.185 300 F CA 0.263 58.161 58.000 -0.170 0.000 1.333 300 F CB -0.250 38.672 39.000 -0.130 0.000 1.152 300 F HN 0.408 nan 8.300 nan 0.000 0.602 301 A N 1.533 124.338 122.820 -0.025 0.000 1.881 301 A HA -0.301 4.020 4.320 0.001 0.000 0.219 301 A C 1.937 179.224 177.584 -0.494 0.000 1.215 301 A CA 2.147 54.024 52.037 -0.267 0.000 0.648 301 A CB -0.931 17.924 19.000 -0.243 0.000 0.832 301 A HN 0.881 nan 8.150 nan 0.000 0.455 302 Q N -1.249 118.392 119.800 -0.265 0.000 2.437 302 Q HA 0.063 4.404 4.340 0.001 0.000 0.210 302 Q C 1.817 177.783 176.000 -0.057 0.000 0.972 302 Q CA 0.775 56.488 55.803 -0.150 0.000 0.903 302 Q CB -0.245 28.481 28.738 -0.021 0.000 0.967 302 Q HN 0.702 nan 8.270 nan 0.000 0.486 303 A N 0.251 123.036 122.820 -0.059 0.000 2.307 303 A HA 0.005 4.326 4.320 0.001 0.000 0.218 303 A C 1.378 178.962 177.584 0.002 0.000 1.228 303 A CA -0.073 51.957 52.037 -0.011 0.000 0.857 303 A CB 0.096 19.093 19.000 -0.005 0.000 0.897 303 A HN 0.239 nan 8.150 nan 0.000 0.495 304 E N 0.548 120.728 120.200 -0.034 0.000 2.077 304 E HA -0.180 4.171 4.350 0.001 0.000 0.193 304 E C 2.304 178.996 176.600 0.155 0.000 0.989 304 E CA 1.585 58.010 56.400 0.042 0.000 0.800 304 E CB -0.112 29.637 29.700 0.082 0.000 0.746 304 E HN 0.787 nan 8.360 nan 0.000 0.452 305 S N 0.746 116.535 115.700 0.149 0.000 2.399 305 S HA -0.143 4.328 4.470 0.001 0.000 0.231 305 S C 2.241 176.908 174.600 0.111 0.000 1.022 305 S CA 1.381 59.665 58.200 0.140 0.000 0.983 305 S CB -0.569 62.711 63.200 0.132 0.000 0.803 305 S HN 0.246 nan 8.310 nan 0.000 0.480 306 V N -3.691 116.291 119.914 0.114 0.000 3.354 306 V HA 0.318 4.439 4.120 0.001 0.000 0.258 306 V C 1.814 177.979 176.094 0.119 0.000 1.159 306 V CA 0.280 62.634 62.300 0.090 0.000 1.125 306 V CB -0.998 30.872 31.823 0.077 0.000 0.774 306 V HN 0.608 nan 8.190 nan 0.000 0.464 307 W N 0.987 122.259 121.300 -0.047 0.000 2.601 307 W HA 0.410 5.071 4.660 0.001 0.000 0.292 307 W C 0.827 177.308 176.519 -0.062 0.000 1.153 307 W CA 0.060 57.362 57.345 -0.072 0.000 1.448 307 W CB 0.160 29.540 29.460 -0.134 0.000 1.113 307 W HN 0.089 nan 8.180 nan 0.000 0.548 308 L N 3.303 124.694 121.223 0.279 0.000 2.499 308 L HA 0.092 4.432 4.340 0.001 0.000 0.273 308 L C -1.801 175.062 176.870 -0.011 0.000 1.195 308 L CA -1.618 53.315 54.840 0.154 0.000 0.882 308 L CB -0.252 41.965 42.059 0.262 0.000 1.133 308 L HN -0.194 nan 8.230 nan 0.000 0.483 309 P HA 0.081 nan 4.420 nan 0.000 0.269 309 P C -1.266 176.019 177.300 -0.024 0.000 1.209 309 P CA -0.204 62.842 63.100 -0.091 0.000 0.776 309 P CB 0.614 32.248 31.700 -0.110 0.000 0.876 310 N N 0.538 119.212 118.700 -0.042 0.000 3.229 310 N HA 0.279 5.020 4.740 0.001 0.000 0.315 310 N C 0.485 175.985 175.510 -0.016 0.000 1.520 310 N CA -0.902 52.156 53.050 0.012 0.000 0.769 310 N CB -0.163 38.335 38.487 0.018 0.000 1.766 310 N HN 0.251 nan 8.380 nan 0.000 0.618 311 F N -0.667 119.248 119.950 -0.058 0.000 2.216 311 F HA 0.241 4.768 4.527 0.001 0.000 0.300 311 F C 1.417 177.181 175.800 -0.060 0.000 1.085 311 F CA 0.866 58.819 58.000 -0.078 0.000 1.326 311 F CB -0.417 38.520 39.000 -0.105 0.000 1.027 311 F HN 0.337 nan 8.300 nan 0.000 0.497 312 K N 0.617 120.491 120.400 -0.877 0.000 2.097 312 K HA -0.135 4.186 4.320 0.001 0.000 0.205 312 K C 1.683 178.118 176.600 -0.276 0.000 1.050 312 K CA 1.516 57.434 56.287 -0.614 0.000 0.938 312 K CB -0.417 31.695 32.500 -0.646 0.000 0.718 312 K HN 0.327 nan 8.250 nan 0.000 0.442 313 D N 0.691 120.960 120.400 -0.219 0.000 2.117 313 D HA -0.131 4.510 4.640 0.001 0.000 0.197 313 D C 2.025 178.266 176.300 -0.098 0.000 0.987 313 D CA 1.096 55.014 54.000 -0.137 0.000 0.829 313 D CB -0.137 40.589 40.800 -0.124 0.000 0.961 313 D HN -0.030 nan 8.370 nan 0.000 0.460 314 V N 2.030 121.895 119.914 -0.081 0.000 2.307 314 V HA -0.211 3.909 4.120 0.001 0.000 0.245 314 V C 2.584 178.656 176.094 -0.036 0.000 1.045 314 V CA 0.922 63.195 62.300 -0.045 0.000 1.024 314 V CB -0.293 31.519 31.823 -0.018 0.000 0.651 314 V HN 0.145 nan 8.190 nan 0.000 0.449 315 I N 0.319 120.866 120.570 -0.039 0.000 2.069 315 I HA -0.304 3.867 4.170 0.001 0.000 0.237 315 I C 2.606 178.702 176.117 -0.035 0.000 1.053 315 I CA 2.240 63.525 61.300 -0.025 0.000 1.311 315 I CB -1.275 36.706 38.000 -0.032 0.000 1.030 315 I HN 0.513 nan 8.210 nan 0.000 0.398 316 E N 0.714 120.879 120.200 -0.057 0.000 2.065 316 E HA -0.269 4.082 4.350 0.001 0.000 0.201 316 E C 2.040 178.620 176.600 -0.032 0.000 1.016 316 E CA 2.734 59.105 56.400 -0.049 0.000 0.818 316 E CB 0.035 29.695 29.700 -0.067 0.000 0.749 316 E HN 0.473 nan 8.360 nan 0.000 0.453 317 T N 0.396 114.928 114.554 -0.037 0.000 2.904 317 T HA -0.022 4.329 4.350 0.001 0.000 0.267 317 T C 1.800 176.489 174.700 -0.017 0.000 1.059 317 T CA 1.005 63.089 62.100 -0.027 0.000 1.137 317 T CB -0.200 68.646 68.868 -0.037 0.000 0.879 317 T HN 0.357 nan 8.240 nan 0.000 0.467 318 A N 2.092 124.902 122.820 -0.018 0.000 1.877 318 A HA -0.115 4.206 4.320 0.001 0.000 0.216 318 A C 2.250 179.835 177.584 0.001 0.000 1.186 318 A CA 1.500 53.531 52.037 -0.010 0.000 0.620 318 A CB -0.443 18.551 19.000 -0.010 0.000 0.822 318 A HN 0.429 nan 8.150 nan 0.000 0.443 319 K N -0.425 119.976 120.400 0.001 0.000 2.147 319 K HA -0.147 4.173 4.320 0.001 0.000 0.205 319 K C 2.129 178.743 176.600 0.024 0.000 1.049 319 K CA 1.515 57.807 56.287 0.009 0.000 0.936 319 K CB -0.107 32.394 32.500 0.001 0.000 0.722 319 K HN 0.505 nan 8.250 nan 0.000 0.446 320 K N 0.855 121.270 120.400 0.025 0.000 2.097 320 K HA -0.099 4.222 4.320 0.001 0.000 0.205 320 K C 1.807 178.464 176.600 0.094 0.000 1.050 320 K CA 0.913 57.232 56.287 0.053 0.000 0.938 320 K CB 0.211 32.735 32.500 0.039 0.000 0.718 320 K HN -0.071 nan 8.250 nan 0.000 0.442 321 V N 1.174 121.119 119.914 0.052 0.000 2.453 321 V HA -0.207 3.914 4.120 0.001 0.000 0.247 321 V C 2.316 178.456 176.094 0.076 0.000 1.048 321 V CA 1.154 63.478 62.300 0.041 0.000 1.049 321 V CB -0.250 31.562 31.823 -0.019 0.000 0.672 321 V HN 0.365 nan 8.190 nan 0.000 0.457 322 M N 0.190 119.823 119.600 0.055 0.000 2.175 322 M HA -0.056 4.425 4.480 0.001 0.000 0.264 322 M C 1.609 177.950 176.300 0.069 0.000 1.063 322 M CA 1.406 56.737 55.300 0.050 0.000 1.119 322 M CB -1.200 31.416 32.600 0.028 0.000 1.377 322 M HN 0.373 nan 8.290 nan 0.000 0.415 323 N N -0.468 118.278 118.700 0.077 0.000 2.336 323 N HA 0.062 4.803 4.740 0.001 0.000 0.189 323 N C 0.441 175.999 175.510 0.080 0.000 1.113 323 N CA -0.101 52.985 53.050 0.059 0.000 0.858 323 N CB 0.187 38.692 38.487 0.031 0.000 0.970 323 N HN 0.184 nan 8.380 nan 0.000 0.471 324 F N 0.000 119.944 119.950 -0.010 0.000 2.286 324 F HA 0.000 4.528 4.527 0.001 0.000 0.279 324 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 324 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574