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 3l0z_1_C DATA FIRST_RESID 2 DATA SEQUENCE SIIAINENGF LDKIKGRNPL FTCVISSIET TLSIPISGVH RDVIKYTPSA DATA SEQUENCE DVELVFYGKS LTLKTPPIDA TGSPTPATIT RACVELKNIK NLHIDAGAFV DATA SEQUENCE KPKIPFIEID EKPTGRIEEG KAXNNSKELY XKGYLLGKNL DAELLIVGES DATA SEQUENCE VPGGTTTALG VLLGLGYDAE GKVXXXXXNN PHELKIKVVR EGLKKAGINE DATA SEQUENCE KSSVFDVLNA VGDKXXPVVA GLAISFAERN KPVILAGGTQ XSAVLAVIKE DATA SEQUENCE INKKVLDKNL IAIGTTEFVL NDKKGDLKGI VEQIGNVPVL ASKFYFEKAK DATA SEQUENCE IEGLKNYCKG SVKEGVGAGG IAVYSIVNDL EPTKIREFIE NKFY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.525 174.600 -0.125 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.237 63.200 0.062 0.000 0.593 3 I N 1.349 121.854 120.570 -0.109 0.000 2.802 3 I HA 0.537 4.707 4.170 -0.000 0.000 0.298 3 I C -1.240 174.815 176.117 -0.102 0.000 1.176 3 I CA -0.806 60.416 61.300 -0.131 0.000 1.025 3 I CB 2.074 40.014 38.000 -0.099 0.000 1.243 3 I HN 0.196 nan 8.210 nan 0.000 0.424 4 I N 5.038 125.542 120.570 -0.111 0.000 2.339 4 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 4 I C -0.112 175.968 176.117 -0.061 0.000 0.994 4 I CA -0.406 60.844 61.300 -0.083 0.000 1.191 4 I CB 1.631 39.574 38.000 -0.094 0.000 1.343 4 I HN 0.548 nan 8.210 nan 0.000 0.458 5 A N 8.018 130.813 122.820 -0.041 0.000 2.323 5 A HA 0.618 4.938 4.320 -0.000 0.000 0.305 5 A C -0.543 177.026 177.584 -0.025 0.000 1.275 5 A CA -0.514 51.507 52.037 -0.028 0.000 0.804 5 A CB 0.439 19.433 19.000 -0.009 0.000 1.152 5 A HN 0.507 nan 8.150 nan 0.000 0.487 6 I N 2.035 122.586 120.570 -0.033 0.000 2.396 6 I HA 0.113 4.283 4.170 -0.000 0.000 0.289 6 I C 0.558 176.659 176.117 -0.028 0.000 1.056 6 I CA 0.113 61.395 61.300 -0.029 0.000 1.365 6 I CB -0.585 37.394 38.000 -0.035 0.000 1.407 6 I HN 0.888 nan 8.210 nan 0.000 0.509 7 N N 3.219 121.909 118.700 -0.016 0.000 2.738 7 N HA -0.188 4.551 4.740 -0.000 0.000 0.249 7 N C 0.086 175.595 175.510 -0.001 0.000 1.047 7 N CA 0.324 53.368 53.050 -0.010 0.000 0.707 7 N CB -0.540 37.936 38.487 -0.019 0.000 0.937 7 N HN 0.588 nan 8.380 nan 0.000 0.545 8 E N 1.421 121.629 120.200 0.014 0.000 2.159 8 E HA 0.030 4.379 4.350 -0.000 0.000 0.272 8 E C -0.450 176.188 176.600 0.062 0.000 1.138 8 E CA 0.100 56.529 56.400 0.049 0.000 0.915 8 E CB 0.200 29.928 29.700 0.046 0.000 1.028 8 E HN 0.274 nan 8.360 nan 0.000 0.423 9 N N 3.519 122.274 118.700 0.091 0.000 3.025 9 N HA 0.144 4.883 4.740 -0.000 0.000 0.315 9 N C 0.659 176.224 175.510 0.092 0.000 1.511 9 N CA 0.390 53.485 53.050 0.076 0.000 1.097 9 N CB 0.960 39.487 38.487 0.067 0.000 1.395 9 N HN 0.716 nan 8.380 nan 0.000 0.511 10 G N 0.616 109.465 108.800 0.082 0.000 2.184 10 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.264 10 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.264 10 G C 0.667 175.613 174.900 0.077 0.000 0.975 10 G CA 0.170 45.308 45.100 0.063 0.000 0.642 10 G HN 0.484 nan 8.290 nan 0.000 0.536 11 F N 0.837 120.794 119.950 0.011 0.000 2.171 11 F HA 0.139 4.666 4.527 -0.000 0.000 0.300 11 F C 2.529 178.339 175.800 0.016 0.000 1.090 11 F CA 2.081 60.092 58.000 0.017 0.000 1.293 11 F CB -0.123 38.888 39.000 0.018 0.000 1.013 11 F HN 0.241 nan 8.300 nan 0.000 0.486 12 L N -0.190 121.108 121.223 0.123 0.000 2.017 12 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 12 L C 2.165 178.999 176.870 -0.060 0.000 1.073 12 L CA 1.901 56.766 54.840 0.042 0.000 0.745 12 L CB -0.883 41.206 42.059 0.050 0.000 0.894 12 L HN 0.109 nan 8.230 nan 0.000 0.432 13 D N 0.266 120.634 120.400 -0.053 0.000 2.182 13 D HA -0.200 4.439 4.640 -0.000 0.000 0.201 13 D C 2.105 178.342 176.300 -0.106 0.000 0.986 13 D CA 1.272 55.234 54.000 -0.065 0.000 0.847 13 D CB 0.134 40.911 40.800 -0.040 0.000 0.942 13 D HN 0.127 nan 8.370 nan 0.000 0.467 14 K N -0.155 120.134 120.400 -0.184 0.000 2.211 14 K HA -0.053 4.267 4.320 -0.000 0.000 0.203 14 K C 2.133 178.596 176.600 -0.229 0.000 1.050 14 K CA 1.147 57.293 56.287 -0.235 0.000 0.945 14 K CB -0.103 32.164 32.500 -0.388 0.000 0.732 14 K HN 0.495 nan 8.250 nan 0.000 0.451 15 I N -1.410 119.014 120.570 -0.244 0.000 3.645 15 I HA 0.085 4.255 4.170 -0.000 0.000 0.300 15 I C 0.479 176.586 176.117 -0.017 0.000 1.260 15 I CA -0.357 60.882 61.300 -0.101 0.000 1.365 15 I CB 0.096 38.068 38.000 -0.047 0.000 1.077 15 I HN -0.216 nan 8.210 nan 0.000 0.439 16 K N 2.273 122.634 120.400 -0.065 0.000 2.412 16 K HA 0.342 4.661 4.320 -0.000 0.000 0.281 16 K C 1.163 177.744 176.600 -0.031 0.000 1.027 16 K CA 1.215 57.461 56.287 -0.068 0.000 0.989 16 K CB 0.445 32.903 32.500 -0.070 0.000 0.935 16 K HN 0.453 nan 8.250 nan 0.000 0.475 17 G N 3.199 111.984 108.800 -0.025 0.000 2.245 17 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.264 17 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.264 17 G C 0.019 174.950 174.900 0.052 0.000 0.985 17 G CA 0.245 45.349 45.100 0.006 0.000 0.625 17 G HN 0.580 nan 8.290 nan 0.000 0.536 18 R N 0.898 121.447 120.500 0.081 0.000 2.582 18 R HA 0.221 4.561 4.340 -0.000 0.000 0.271 18 R C 0.345 176.731 176.300 0.143 0.000 1.078 18 R CA -0.522 55.634 56.100 0.094 0.000 1.127 18 R CB 0.152 30.495 30.300 0.073 0.000 1.038 18 R HN 0.505 nan 8.270 nan 0.000 0.500 19 N N 3.285 122.036 118.700 0.085 0.000 2.408 19 N HA 0.194 4.934 4.740 -0.000 0.000 0.257 19 N C -2.311 173.205 175.510 0.010 0.000 1.064 19 N CA -1.162 51.925 53.050 0.061 0.000 0.952 19 N CB 1.108 39.623 38.487 0.047 0.000 1.093 19 N HN 0.211 nan 8.380 nan 0.000 0.490 20 P HA 0.297 nan 4.420 nan 0.000 0.292 20 P C -1.338 175.897 177.300 -0.109 0.000 1.300 20 P CA -0.780 62.205 63.100 -0.192 0.000 0.900 20 P CB 2.218 33.561 31.700 -0.594 0.000 1.139 21 L N 3.115 124.279 121.223 -0.097 0.000 2.356 21 L HA 0.612 4.951 4.340 -0.000 0.000 0.277 21 L C -1.430 175.409 176.870 -0.052 0.000 0.996 21 L CA -0.827 53.977 54.840 -0.059 0.000 0.822 21 L CB 1.049 43.074 42.059 -0.056 0.000 1.256 21 L HN 0.168 nan 8.230 nan 0.000 0.413 22 F N 4.162 124.031 119.950 -0.136 0.000 2.420 22 F HA 0.733 5.260 4.527 -0.000 0.000 0.342 22 F C -0.258 175.478 175.800 -0.107 0.000 1.113 22 F CA -0.047 57.894 58.000 -0.100 0.000 1.059 22 F CB 1.563 40.545 39.000 -0.030 0.000 1.128 22 F HN 0.581 nan 8.300 nan 0.000 0.475 23 T N 6.179 120.095 114.554 -1.062 0.000 2.916 23 T HA 0.422 4.772 4.350 -0.000 0.000 0.298 23 T C -1.653 172.514 174.700 -0.888 0.000 1.031 23 T CA -0.480 61.103 62.100 -0.862 0.000 0.993 23 T CB 0.677 69.281 68.868 -0.439 0.000 1.045 23 T HN 0.847 nan 8.240 nan 0.000 0.454 24 C N 5.694 124.809 119.300 -0.307 0.000 2.322 24 C HA 0.829 5.289 4.460 -0.000 0.000 0.324 24 C C -0.445 174.548 174.990 0.005 0.000 1.284 24 C CA -0.324 58.639 59.018 -0.092 0.000 1.606 24 C CB -0.539 27.266 27.740 0.108 0.000 2.251 24 C HN 0.740 nan 8.230 nan 0.000 0.502 25 V N 8.235 128.131 119.914 -0.029 0.000 2.439 25 V HA 0.442 4.562 4.120 -0.000 0.000 0.282 25 V C 0.368 176.459 176.094 -0.006 0.000 1.039 25 V CA -0.216 62.078 62.300 -0.011 0.000 0.913 25 V CB 1.096 32.906 31.823 -0.022 0.000 0.983 25 V HN 0.831 nan 8.190 nan 0.000 0.460 26 I N 1.506 122.068 120.570 -0.012 0.000 2.693 26 I HA 0.927 5.097 4.170 -0.000 0.000 0.303 26 I C -0.363 175.720 176.117 -0.057 0.000 1.025 26 I CA -0.206 61.072 61.300 -0.036 0.000 1.086 26 I CB 2.286 40.252 38.000 -0.057 0.000 1.268 26 I HN 0.563 nan 8.210 nan 0.000 0.440 27 S N 2.041 117.694 115.700 -0.079 0.000 2.570 27 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 27 S C -0.836 173.654 174.600 -0.183 0.000 1.149 27 S CA -0.494 57.629 58.200 -0.129 0.000 0.837 27 S CB 2.040 65.178 63.200 -0.103 0.000 1.124 27 S HN 0.939 nan 8.310 nan 0.000 0.465 28 S N 1.796 117.290 115.700 -0.342 0.000 2.607 28 S HA 0.777 5.247 4.470 -0.000 0.000 0.303 28 S C -0.865 173.456 174.600 -0.465 0.000 1.086 28 S CA -0.801 57.125 58.200 -0.457 0.000 0.995 28 S CB 1.101 63.843 63.200 -0.762 0.000 1.084 28 S HN 0.615 nan 8.310 nan 0.000 0.507 29 I N 2.023 122.454 120.570 -0.230 0.000 2.406 29 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 29 I C 1.046 177.231 176.117 0.114 0.000 0.999 29 I CA -0.674 60.578 61.300 -0.081 0.000 1.124 29 I CB 1.719 39.709 38.000 -0.018 0.000 1.289 29 I HN 0.684 nan 8.210 nan 0.000 0.441 30 E N 2.783 123.068 120.200 0.140 0.000 2.049 30 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 30 E C 1.832 178.524 176.600 0.154 0.000 1.007 30 E CA 1.798 58.354 56.400 0.261 0.000 0.809 30 E CB -0.216 29.577 29.700 0.154 0.000 0.749 30 E HN 0.692 nan 8.360 nan 0.000 0.450 31 T N 0.820 115.424 114.554 0.084 0.000 2.680 31 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 31 T C 1.947 176.675 174.700 0.045 0.000 1.033 31 T CA 2.086 64.215 62.100 0.049 0.000 1.152 31 T CB -0.589 68.297 68.868 0.029 0.000 0.859 31 T HN 0.212 nan 8.240 nan 0.000 0.452 32 T N 1.182 115.777 114.554 0.068 0.000 2.822 32 T HA 0.014 4.364 4.350 -0.000 0.000 0.270 32 T C 1.625 176.344 174.700 0.033 0.000 1.064 32 T CA 0.734 62.866 62.100 0.053 0.000 1.131 32 T CB -0.330 68.595 68.868 0.095 0.000 0.858 32 T HN 0.323 nan 8.240 nan 0.000 0.483 33 L N -0.284 120.962 121.223 0.039 0.000 2.492 33 L HA 0.128 4.468 4.340 -0.000 0.000 0.223 33 L C 2.035 178.889 176.870 -0.026 0.000 1.132 33 L CA 0.661 55.482 54.840 -0.032 0.000 0.850 33 L CB 0.113 42.104 42.059 -0.112 0.000 0.966 33 L HN 0.193 nan 8.230 nan 0.000 0.454 34 S N -1.352 114.343 115.700 -0.007 0.000 2.653 34 S HA 0.361 4.831 4.470 -0.000 0.000 0.259 34 S C 0.547 175.146 174.600 -0.001 0.000 1.076 34 S CA -0.323 57.875 58.200 -0.004 0.000 1.051 34 S CB 1.159 64.358 63.200 -0.001 0.000 0.994 34 S HN 0.032 nan 8.310 nan 0.000 0.552 35 I N 3.872 124.439 120.570 -0.005 0.000 2.404 35 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 35 I C -2.543 173.554 176.117 -0.034 0.000 0.992 35 I CA -2.404 58.889 61.300 -0.011 0.000 1.149 35 I CB 1.954 39.950 38.000 -0.005 0.000 1.315 35 I HN -0.124 nan 8.210 nan 0.000 0.446 36 P HA 0.187 nan 4.420 nan 0.000 0.219 36 P C 0.710 177.949 177.300 -0.101 0.000 1.832 36 P CA -0.111 62.922 63.100 -0.112 0.000 1.014 36 P CB -0.286 31.360 31.700 -0.091 0.000 1.939 37 I N -2.097 118.428 120.570 -0.075 0.000 2.584 37 I HA 0.049 4.218 4.170 -0.000 0.000 0.255 37 I C 1.171 177.250 176.117 -0.064 0.000 1.145 37 I CA 0.207 61.474 61.300 -0.055 0.000 1.462 37 I CB -0.481 37.503 38.000 -0.028 0.000 1.102 37 I HN 0.032 nan 8.210 nan 0.000 0.433 38 S N 1.304 116.956 115.700 -0.082 0.000 2.617 38 S HA 0.462 4.932 4.470 -0.000 0.000 0.269 38 S C 1.253 175.794 174.600 -0.099 0.000 1.292 38 S CA -0.084 58.073 58.200 -0.072 0.000 1.010 38 S CB 1.332 64.499 63.200 -0.055 0.000 0.944 38 S HN 0.417 nan 8.310 nan 0.000 0.536 39 G N 1.831 110.595 108.800 -0.060 0.000 2.848 39 G HA2 0.162 4.121 3.960 -0.000 0.000 0.208 39 G HA3 0.162 4.121 3.960 -0.000 0.000 0.208 39 G C 0.102 174.981 174.900 -0.035 0.000 1.152 39 G CA 0.145 45.216 45.100 -0.047 0.000 0.789 39 G HN 0.550 nan 8.290 nan 0.000 0.531 40 V N 0.440 120.328 119.914 -0.043 0.000 2.617 40 V HA 0.365 4.485 4.120 -0.000 0.000 0.298 40 V C -0.109 175.962 176.094 -0.038 0.000 1.048 40 V CA -1.128 61.168 62.300 -0.008 0.000 0.964 40 V CB 1.658 33.486 31.823 0.008 0.000 1.004 40 V HN 0.224 nan 8.190 nan 0.000 0.466 41 H N 2.099 121.172 119.070 0.006 0.000 2.567 41 H HA 0.349 4.904 4.556 -0.000 0.000 0.345 41 H C 0.874 176.209 175.328 0.011 0.000 1.169 41 H CA -0.646 55.404 56.048 0.003 0.000 1.227 41 H CB 1.834 31.593 29.762 -0.006 0.000 1.607 41 H HN 0.592 nan 8.280 nan 0.000 0.534 42 R N 1.418 122.042 120.500 0.206 0.000 2.211 42 R HA -0.146 4.194 4.340 -0.000 0.000 0.240 42 R C 0.974 177.329 176.300 0.092 0.000 1.144 42 R CA 2.173 58.334 56.100 0.103 0.000 0.992 42 R CB -0.401 29.953 30.300 0.090 0.000 0.869 42 R HN 0.683 nan 8.270 nan 0.000 0.462 43 D N -1.044 119.420 120.400 0.108 0.000 2.218 43 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 43 D C 1.546 177.913 176.300 0.111 0.000 0.976 43 D CA 1.061 55.107 54.000 0.077 0.000 0.853 43 D CB -0.324 40.497 40.800 0.035 0.000 0.939 43 D HN 0.227 nan 8.370 nan 0.000 0.481 44 V N -0.491 119.497 119.914 0.122 0.000 3.548 44 V HA 0.258 4.378 4.120 -0.000 0.000 0.279 44 V C 1.856 178.054 176.094 0.174 0.000 1.446 44 V CA -0.340 62.050 62.300 0.149 0.000 1.023 44 V CB 0.129 31.998 31.823 0.078 0.000 0.820 44 V HN 0.077 nan 8.190 nan 0.000 0.438 45 I N 0.155 120.795 120.570 0.117 0.000 2.286 45 I HA -0.239 3.930 4.170 -0.000 0.000 0.248 45 I C 2.317 178.503 176.117 0.115 0.000 1.115 45 I CA 1.632 62.988 61.300 0.094 0.000 1.392 45 I CB 0.042 38.080 38.000 0.064 0.000 1.065 45 I HN 0.265 nan 8.210 nan 0.000 0.418 46 K N -0.414 120.021 120.400 0.058 0.000 2.211 46 K HA -0.170 4.150 4.320 -0.000 0.000 0.203 46 K C 1.410 177.951 176.600 -0.098 0.000 1.050 46 K CA 1.395 57.664 56.287 -0.030 0.000 0.945 46 K CB 0.005 32.282 32.500 -0.370 0.000 0.732 46 K HN 0.393 nan 8.250 nan 0.000 0.451 47 Y N -0.450 119.874 120.300 0.040 0.000 2.458 47 Y HA -0.017 4.533 4.550 -0.000 0.000 0.254 47 Y C 2.346 178.245 175.900 -0.002 0.000 1.120 47 Y CA 0.443 58.551 58.100 0.012 0.000 1.282 47 Y CB 0.166 38.624 38.460 -0.002 0.000 1.109 47 Y HN 0.075 nan 8.280 nan 0.000 0.526 48 T N -1.324 113.318 114.554 0.147 0.000 2.737 48 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 48 T C -0.610 174.112 174.700 0.036 0.000 1.038 48 T CA 0.948 63.095 62.100 0.079 0.000 1.144 48 T CB -1.612 67.290 68.868 0.057 0.000 0.866 48 T HN 0.106 nan 8.240 nan 0.000 0.434 49 P HA -0.030 nan 4.420 nan 0.000 0.216 49 P C 1.789 179.063 177.300 -0.043 0.000 1.153 49 P CA 1.233 64.323 63.100 -0.016 0.000 0.858 49 P CB -0.248 31.431 31.700 -0.035 0.000 0.789 50 S N -0.337 115.332 115.700 -0.052 0.000 2.383 50 S HA -0.078 4.391 4.470 -0.000 0.000 0.227 50 S C 2.098 176.678 174.600 -0.034 0.000 1.026 50 S CA 1.161 59.311 58.200 -0.083 0.000 0.981 50 S CB -1.146 61.991 63.200 -0.105 0.000 0.818 50 S HN 0.149 nan 8.310 nan 0.000 0.472 51 A N 2.652 125.478 122.820 0.010 0.000 1.873 51 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 51 A C 1.882 179.468 177.584 0.004 0.000 1.193 51 A CA 1.976 54.024 52.037 0.019 0.000 0.629 51 A CB -0.965 18.051 19.000 0.027 0.000 0.826 51 A HN 0.356 nan 8.150 nan 0.000 0.447 52 D N -0.429 119.967 120.400 -0.006 0.000 2.116 52 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 52 D C 2.186 178.469 176.300 -0.029 0.000 0.998 52 D CA 2.270 56.265 54.000 -0.009 0.000 0.836 52 D CB -0.538 40.263 40.800 0.001 0.000 0.951 52 D HN 0.494 nan 8.370 nan 0.000 0.449 53 V N -1.367 118.498 119.914 -0.083 0.000 2.788 53 V HA -0.034 4.086 4.120 -0.000 0.000 0.251 53 V C 1.938 177.995 176.094 -0.062 0.000 1.068 53 V CA 1.067 63.237 62.300 -0.217 0.000 1.090 53 V CB -0.632 30.985 31.823 -0.342 0.000 0.710 53 V HN -0.041 nan 8.190 nan 0.000 0.467 54 E N 0.651 120.864 120.200 0.022 0.000 2.077 54 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 54 E C 2.005 178.746 176.600 0.235 0.000 0.989 54 E CA 1.657 58.145 56.400 0.146 0.000 0.800 54 E CB -0.304 29.456 29.700 0.100 0.000 0.746 54 E HN 0.544 nan 8.360 nan 0.000 0.452 55 L N 0.333 121.640 121.223 0.141 0.000 2.017 55 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 55 L C 2.150 179.132 176.870 0.186 0.000 1.073 55 L CA 1.480 56.404 54.840 0.139 0.000 0.745 55 L CB -0.431 41.650 42.059 0.037 0.000 0.894 55 L HN -0.006 nan 8.230 nan 0.000 0.432 56 V N -0.781 119.230 119.914 0.161 0.000 2.343 56 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 56 V C 2.292 178.561 176.094 0.291 0.000 1.051 56 V CA 2.229 64.651 62.300 0.203 0.000 1.036 56 V CB -0.830 31.113 31.823 0.201 0.000 0.654 56 V HN 0.531 nan 8.190 nan 0.000 0.451 57 F N -1.198 118.878 119.950 0.211 0.000 2.270 57 F HA -0.033 4.493 4.527 -0.000 0.000 0.295 57 F C 2.023 178.006 175.800 0.306 0.000 1.087 57 F CA 1.256 59.435 58.000 0.298 0.000 1.365 57 F CB 0.086 39.281 39.000 0.325 0.000 1.056 57 F HN 0.200 nan 8.300 nan 0.000 0.506 58 Y N -0.509 119.934 120.300 0.239 0.000 2.467 58 Y HA 0.365 4.915 4.550 -0.000 0.000 0.259 58 Y C 1.583 177.562 175.900 0.131 0.000 1.084 58 Y CA 0.418 58.618 58.100 0.168 0.000 1.275 58 Y CB 0.828 39.445 38.460 0.262 0.000 1.208 58 Y HN 0.125 nan 8.280 nan 0.000 0.511 59 G N 1.012 109.907 108.800 0.157 0.000 2.213 59 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.236 59 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.236 59 G C -0.018 174.975 174.900 0.155 0.000 0.991 59 G CA 0.202 45.373 45.100 0.119 0.000 0.629 59 G HN 0.487 nan 8.290 nan 0.000 0.517 60 K N -0.341 120.166 120.400 0.178 0.000 2.532 60 K HA 0.746 5.065 4.320 -0.000 0.000 0.265 60 K C -0.462 176.253 176.600 0.191 0.000 0.948 60 K CA -0.616 55.770 56.287 0.164 0.000 0.842 60 K CB 1.359 33.943 32.500 0.140 0.000 1.392 60 K HN 0.090 nan 8.250 nan 0.000 0.436 61 S N 1.270 117.030 115.700 0.100 0.000 2.564 61 S HA 0.178 4.647 4.470 -0.000 0.000 0.278 61 S C 0.635 175.289 174.600 0.089 0.000 1.333 61 S CA -0.577 57.670 58.200 0.078 0.000 1.048 61 S CB 0.256 63.470 63.200 0.023 0.000 0.900 61 S HN 0.565 nan 8.310 nan 0.000 0.505 62 L N 1.576 122.842 121.223 0.071 0.000 2.609 62 L HA 0.028 4.367 4.340 -0.000 0.000 0.230 62 L C 2.520 179.407 176.870 0.028 0.000 1.064 62 L CA 0.506 55.376 54.840 0.051 0.000 0.873 62 L CB -0.376 41.691 42.059 0.015 0.000 1.139 62 L HN 0.813 nan 8.230 nan 0.000 0.490 63 T N -1.972 112.602 114.554 0.034 0.000 2.866 63 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 63 T C 0.863 175.544 174.700 -0.033 0.000 1.033 63 T CA 0.295 62.424 62.100 0.049 0.000 1.145 63 T CB -0.135 68.824 68.868 0.152 0.000 0.866 63 T HN -0.043 nan 8.240 nan 0.000 0.434 64 L N 1.950 123.144 121.223 -0.048 0.000 2.289 64 L HA 0.433 4.773 4.340 -0.000 0.000 0.285 64 L C -0.277 176.555 176.870 -0.063 0.000 1.049 64 L CA -0.674 54.093 54.840 -0.121 0.000 0.804 64 L CB 1.378 43.380 42.059 -0.095 0.000 1.195 64 L HN 0.201 nan 8.230 nan 0.000 0.428 65 K N 2.858 123.216 120.400 -0.069 0.000 2.423 65 K HA 0.305 4.625 4.320 -0.000 0.000 0.234 65 K C -0.606 175.964 176.600 -0.050 0.000 1.051 65 K CA -0.208 56.056 56.287 -0.038 0.000 1.021 65 K CB 1.319 33.808 32.500 -0.019 0.000 1.474 65 K HN 0.381 nan 8.250 nan 0.000 0.474 66 T N 2.210 116.731 114.554 -0.055 0.000 2.886 66 T HA 0.425 4.775 4.350 -0.000 0.000 0.292 66 T C -2.599 172.059 174.700 -0.071 0.000 1.012 66 T CA -2.098 59.964 62.100 -0.063 0.000 0.982 66 T CB 1.137 69.963 68.868 -0.070 0.000 1.018 66 T HN 0.156 nan 8.240 nan 0.000 0.451 67 P HA 0.222 nan 4.420 nan 0.000 0.268 67 P C -2.533 174.679 177.300 -0.146 0.000 1.208 67 P CA -1.131 61.904 63.100 -0.108 0.000 0.777 67 P CB -0.019 31.611 31.700 -0.116 0.000 0.875 68 P HA 0.302 nan 4.420 nan 0.000 0.214 68 P C -0.682 176.499 177.300 -0.199 0.000 1.826 68 P CA 0.313 63.270 63.100 -0.239 0.000 0.977 68 P CB -0.146 31.304 31.700 -0.417 0.000 1.930 69 I N 1.444 121.926 120.570 -0.147 0.000 2.545 69 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 69 I C 0.400 176.470 176.117 -0.078 0.000 1.040 69 I CA -1.019 60.214 61.300 -0.110 0.000 1.068 69 I CB 2.440 40.338 38.000 -0.170 0.000 1.251 69 I HN 0.043 nan 8.210 nan 0.000 0.424 70 D N 4.823 125.188 120.400 -0.057 0.000 2.411 70 D HA 0.236 4.876 4.640 -0.000 0.000 0.251 70 D C 1.101 177.371 176.300 -0.049 0.000 1.201 70 D CA -0.470 53.497 54.000 -0.055 0.000 0.996 70 D CB 0.997 41.757 40.800 -0.067 0.000 1.101 70 D HN 0.548 nan 8.370 nan 0.000 0.504 71 A N -0.092 122.702 122.820 -0.044 0.000 2.032 71 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 71 A C 2.046 179.609 177.584 -0.035 0.000 1.165 71 A CA 2.082 54.096 52.037 -0.038 0.000 0.645 71 A CB -1.127 17.853 19.000 -0.033 0.000 0.807 71 A HN 0.666 nan 8.150 nan 0.000 0.453 72 T N -1.607 112.922 114.554 -0.041 0.000 3.067 72 T HA 0.323 4.673 4.350 -0.000 0.000 0.261 72 T C 1.475 176.167 174.700 -0.013 0.000 1.110 72 T CA 1.379 63.458 62.100 -0.036 0.000 1.113 72 T CB -0.014 68.817 68.868 -0.061 0.000 0.917 72 T HN 1.437 nan 8.240 nan 0.000 0.499 73 G N 1.702 110.502 108.800 -0.001 0.000 2.176 73 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.232 73 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.232 73 G C 0.389 175.363 174.900 0.123 0.000 0.986 73 G CA 0.204 45.337 45.100 0.055 0.000 0.643 73 G HN 0.853 nan 8.290 nan 0.000 0.522 74 S N 1.617 117.346 115.700 0.047 0.000 2.545 74 S HA 0.676 5.146 4.470 -0.000 0.000 0.275 74 S C -1.690 172.982 174.600 0.120 0.000 1.299 74 S CA -0.780 57.460 58.200 0.068 0.000 1.048 74 S CB 2.177 65.306 63.200 -0.117 0.000 0.938 74 S HN 0.347 nan 8.310 nan 0.000 0.496 75 P HA 0.132 nan 4.420 nan 0.000 0.271 75 P C -0.073 177.343 177.300 0.192 0.000 1.218 75 P CA -0.194 63.036 63.100 0.218 0.000 0.780 75 P CB 0.440 32.314 31.700 0.290 0.000 0.901 76 T N 3.510 118.101 114.554 0.062 0.000 2.913 76 T HA 0.165 4.515 4.350 -0.000 0.000 0.297 76 T C -1.342 173.418 174.700 0.100 0.000 1.029 76 T CA -1.489 60.635 62.100 0.040 0.000 1.104 76 T CB 0.065 68.905 68.868 -0.046 0.000 0.964 76 T HN 0.278 nan 8.240 nan 0.000 0.532 77 P HA -0.111 nan 4.420 nan 0.000 0.216 77 P C 1.255 178.616 177.300 0.101 0.000 1.150 77 P CA 1.129 64.316 63.100 0.146 0.000 0.843 77 P CB -0.014 31.768 31.700 0.136 0.000 0.787 78 A N -0.403 122.454 122.820 0.062 0.000 2.042 78 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 78 A C 2.214 179.834 177.584 0.060 0.000 1.167 78 A CA 2.630 54.696 52.037 0.049 0.000 0.649 78 A CB -1.969 17.035 19.000 0.006 0.000 0.809 78 A HN 0.388 nan 8.150 nan 0.000 0.457 79 T N -1.660 112.923 114.554 0.049 0.000 2.821 79 T HA -0.041 4.309 4.350 -0.000 0.000 0.267 79 T C 1.813 176.698 174.700 0.307 0.000 1.046 79 T CA 1.298 63.510 62.100 0.187 0.000 1.139 79 T CB -0.547 68.430 68.868 0.181 0.000 0.871 79 T HN 0.413 nan 8.240 nan 0.000 0.454 80 I N 1.671 122.354 120.570 0.187 0.000 2.202 80 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 80 I C 2.897 179.069 176.117 0.091 0.000 1.091 80 I CA 1.506 62.899 61.300 0.154 0.000 1.368 80 I CB -1.024 37.027 38.000 0.085 0.000 1.058 80 I HN 0.291 nan 8.210 nan 0.000 0.410 81 T N 0.454 115.038 114.554 0.050 0.000 2.720 81 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 81 T C 1.977 176.643 174.700 -0.056 0.000 1.037 81 T CA 1.590 63.649 62.100 -0.067 0.000 1.144 81 T CB -0.323 68.493 68.868 -0.087 0.000 0.864 81 T HN 0.194 nan 8.240 nan 0.000 0.444 82 R N 1.825 122.362 120.500 0.063 0.000 2.092 82 R HA 0.150 4.490 4.340 -0.000 0.000 0.231 82 R C 2.323 178.586 176.300 -0.062 0.000 1.119 82 R CA 1.562 57.729 56.100 0.111 0.000 0.970 82 R CB -0.933 29.556 30.300 0.315 0.000 0.864 82 R HN 0.332 nan 8.270 nan 0.000 0.440 83 A N 0.020 122.750 122.820 -0.151 0.000 1.858 83 A HA -0.163 4.156 4.320 -0.000 0.000 0.216 83 A C 2.544 179.765 177.584 -0.605 0.000 1.190 83 A CA 1.605 53.166 52.037 -0.792 0.000 0.617 83 A CB -1.238 17.605 19.000 -0.261 0.000 0.827 83 A HN 0.537 nan 8.150 nan 0.000 0.443 84 C N -1.298 117.849 119.300 -0.255 0.000 2.393 84 C HA -0.121 4.338 4.460 -0.000 0.000 0.276 84 C C 2.734 177.636 174.990 -0.148 0.000 1.215 84 C CA 1.214 60.138 59.018 -0.157 0.000 1.743 84 C CB -1.402 26.287 27.740 -0.085 0.000 2.044 84 C HN 0.456 nan 8.230 nan 0.000 0.464 85 V N 0.702 120.527 119.914 -0.149 0.000 2.332 85 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 85 V C 2.587 178.631 176.094 -0.083 0.000 1.055 85 V CA 1.957 64.204 62.300 -0.087 0.000 1.038 85 V CB -0.557 31.245 31.823 -0.034 0.000 0.651 85 V HN 0.555 nan 8.190 nan 0.000 0.450 86 E N -0.257 119.851 120.200 -0.154 0.000 2.072 86 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 86 E C 2.182 178.713 176.600 -0.115 0.000 0.982 86 E CA 1.026 57.356 56.400 -0.115 0.000 0.803 86 E CB -0.177 29.464 29.700 -0.097 0.000 0.755 86 E HN 0.518 nan 8.360 nan 0.000 0.453 87 L N 0.517 121.613 121.223 -0.212 0.000 2.156 87 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 87 L C 1.750 178.589 176.870 -0.052 0.000 1.095 87 L CA 0.857 55.624 54.840 -0.122 0.000 0.770 87 L CB -0.046 41.916 42.059 -0.162 0.000 0.914 87 L HN -0.140 nan 8.230 nan 0.000 0.439 88 K N 0.051 120.430 120.400 -0.035 0.000 2.440 88 K HA 0.180 4.500 4.320 -0.000 0.000 0.206 88 K C -0.131 176.496 176.600 0.045 0.000 1.025 88 K CA -0.160 56.144 56.287 0.028 0.000 1.135 88 K CB 0.162 32.721 32.500 0.098 0.000 0.856 88 K HN 0.194 nan 8.250 nan 0.000 0.502 89 N N 1.306 120.013 118.700 0.012 0.000 2.727 89 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 89 N C -0.535 174.987 175.510 0.020 0.000 1.048 89 N CA 0.640 53.698 53.050 0.014 0.000 0.714 89 N CB -1.493 37.006 38.487 0.020 0.000 0.959 89 N HN 0.343 nan 8.380 nan 0.000 0.544 90 I N 1.045 121.623 120.570 0.014 0.000 2.281 90 I HA 0.078 4.248 4.170 -0.000 0.000 0.293 90 I C 0.901 177.035 176.117 0.029 0.000 1.085 90 I CA -0.371 60.933 61.300 0.008 0.000 1.257 90 I CB 0.435 38.422 38.000 -0.021 0.000 1.430 90 I HN -0.183 nan 8.210 nan 0.000 0.489 91 K N 6.498 126.915 120.400 0.028 0.000 2.550 91 K HA -0.045 4.274 4.320 -0.000 0.000 0.280 91 K C -0.078 176.575 176.600 0.090 0.000 0.987 91 K CA 0.522 56.837 56.287 0.048 0.000 1.048 91 K CB 0.111 32.633 32.500 0.037 0.000 0.879 91 K HN 0.681 nan 8.250 nan 0.000 0.491 92 N N 3.125 121.900 118.700 0.125 0.000 2.264 92 N HA 0.461 5.201 4.740 -0.000 0.000 0.288 92 N C -1.367 174.160 175.510 0.028 0.000 1.094 92 N CA -0.766 52.356 53.050 0.121 0.000 0.817 92 N CB 1.541 40.261 38.487 0.388 0.000 1.604 92 N HN 0.285 nan 8.380 nan 0.000 0.473 93 L N 1.423 122.447 121.223 -0.332 0.000 2.493 93 L HA 0.399 4.739 4.340 -0.000 0.000 0.265 93 L C -0.918 175.600 176.870 -0.587 0.000 0.954 93 L CA -0.683 53.972 54.840 -0.307 0.000 0.844 93 L CB 2.149 44.139 42.059 -0.115 0.000 1.302 93 L HN 0.536 nan 8.230 nan 0.000 0.405 94 H N 3.482 122.553 119.070 0.002 0.000 2.573 94 H HA 0.607 5.163 4.556 -0.000 0.000 0.351 94 H C -0.878 174.466 175.328 0.027 0.000 1.163 94 H CA -0.615 55.423 56.048 -0.016 0.000 1.205 94 H CB 2.780 32.544 29.762 0.003 0.000 1.605 94 H HN 0.359 nan 8.280 nan 0.000 0.525 95 I N 1.543 122.181 120.570 0.113 0.000 2.406 95 I HA 0.025 4.194 4.170 -0.000 0.000 0.290 95 I C -0.101 176.085 176.117 0.113 0.000 0.999 95 I CA -0.534 60.826 61.300 0.099 0.000 1.124 95 I CB 1.579 39.593 38.000 0.024 0.000 1.289 95 I HN 0.478 nan 8.210 nan 0.000 0.441 96 D N 5.688 126.208 120.400 0.200 0.000 2.365 96 D HA 0.405 5.045 4.640 -0.000 0.000 0.237 96 D C 0.177 176.522 176.300 0.074 0.000 1.190 96 D CA -0.156 53.916 54.000 0.121 0.000 0.867 96 D CB 1.231 42.155 40.800 0.205 0.000 1.050 96 D HN 0.596 nan 8.370 nan 0.000 0.491 97 A N 3.622 126.452 122.820 0.017 0.000 3.258 97 A HA 0.562 4.882 4.320 -0.000 0.000 0.275 97 A C 1.050 178.608 177.584 -0.044 0.000 1.452 97 A CA -0.081 51.954 52.037 -0.002 0.000 1.120 97 A CB -0.767 18.231 19.000 -0.004 0.000 1.107 97 A HN 0.923 nan 8.150 nan 0.000 0.651 98 G N -0.367 108.405 108.800 -0.048 0.000 2.452 98 G HA2 0.204 4.164 3.960 -0.000 0.000 0.275 98 G HA3 0.204 4.164 3.960 -0.000 0.000 0.275 98 G C 0.292 175.070 174.900 -0.204 0.000 1.131 98 G CA 0.078 45.115 45.100 -0.104 0.000 1.031 98 G HN 1.726 nan 8.290 nan 0.000 0.511 99 A N -0.190 122.524 122.820 -0.176 0.000 2.425 99 A HA 0.743 5.063 4.320 -0.000 0.000 0.242 99 A C 1.165 178.633 177.584 -0.194 0.000 1.077 99 A CA 0.382 52.292 52.037 -0.211 0.000 0.781 99 A CB 0.256 19.158 19.000 -0.162 0.000 1.020 99 A HN 0.665 nan 8.150 nan 0.000 0.494 100 F N 1.277 121.159 119.950 -0.114 0.000 2.134 100 F HA -0.023 4.503 4.527 -0.000 0.000 0.299 100 F C 1.026 176.726 175.800 -0.166 0.000 1.097 100 F CA 1.374 59.295 58.000 -0.132 0.000 1.264 100 F CB -0.291 38.614 39.000 -0.159 0.000 1.001 100 F HN 0.207 nan 8.300 nan 0.000 0.479 101 V N 0.742 120.642 119.914 -0.023 0.000 2.581 101 V HA 0.324 4.443 4.120 -0.000 0.000 0.303 101 V C -0.159 175.855 176.094 -0.134 0.000 1.041 101 V CA -1.341 60.893 62.300 -0.110 0.000 0.907 101 V CB 1.879 33.576 31.823 -0.210 0.000 0.994 101 V HN -0.180 nan 8.190 nan 0.000 0.442 102 K N 3.258 123.569 120.400 -0.149 0.000 2.110 102 K HA 0.527 4.847 4.320 -0.000 0.000 0.263 102 K C -2.664 173.731 176.600 -0.342 0.000 0.975 102 K CA -2.224 53.871 56.287 -0.319 0.000 0.895 102 K CB 1.297 33.657 32.500 -0.234 0.000 1.060 102 K HN 0.330 nan 8.250 nan 0.000 0.448 103 P HA 0.028 nan 4.420 nan 0.000 0.267 103 P C 0.244 177.436 177.300 -0.182 0.000 1.200 103 P CA 0.225 63.103 63.100 -0.369 0.000 0.772 103 P CB 0.297 31.707 31.700 -0.483 0.000 0.855 104 K N 2.011 122.365 120.400 -0.077 0.000 2.410 104 K HA 0.188 4.508 4.320 -0.000 0.000 0.200 104 K C 0.748 177.326 176.600 -0.037 0.000 1.023 104 K CA 0.188 56.460 56.287 -0.025 0.000 1.149 104 K CB -1.055 31.428 32.500 -0.027 0.000 0.859 104 K HN 0.663 nan 8.250 nan 0.000 0.514 105 I N -3.279 117.268 120.570 -0.039 0.000 2.707 105 I HA 0.593 4.763 4.170 -0.000 0.000 0.309 105 I C -2.848 173.268 176.117 -0.001 0.000 1.001 105 I CA -3.117 58.137 61.300 -0.077 0.000 1.129 105 I CB 1.765 39.667 38.000 -0.162 0.000 1.308 105 I HN -0.226 nan 8.210 nan 0.000 0.466 106 P HA 0.105 nan 4.420 nan 0.000 0.261 106 P C -1.178 176.092 177.300 -0.050 0.000 1.173 106 P CA 0.567 63.617 63.100 -0.083 0.000 0.760 106 P CB -0.119 31.505 31.700 -0.127 0.000 0.783 107 F N 0.644 120.494 119.950 -0.166 0.000 2.643 107 F HA 0.664 5.191 4.527 -0.000 0.000 0.314 107 F C -0.979 174.772 175.800 -0.083 0.000 1.096 107 F CA -1.679 56.243 58.000 -0.130 0.000 0.953 107 F CB 0.956 39.900 39.000 -0.093 0.000 1.345 107 F HN -0.034 nan 8.300 nan 0.000 0.468 108 I N 1.963 122.497 120.570 -0.059 0.000 2.312 108 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 108 I C -0.454 175.639 176.117 -0.040 0.000 1.031 108 I CA -0.232 60.992 61.300 -0.128 0.000 1.293 108 I CB 1.204 39.173 38.000 -0.051 0.000 1.403 108 I HN 0.585 nan 8.210 nan 0.000 0.484 109 E N 6.508 126.610 120.200 -0.163 0.000 2.130 109 E HA 0.290 4.639 4.350 -0.000 0.000 0.284 109 E C 0.149 176.748 176.600 -0.001 0.000 1.018 109 E CA 0.197 56.595 56.400 -0.003 0.000 0.817 109 E CB 0.908 30.565 29.700 -0.071 0.000 1.078 109 E HN 0.560 nan 8.360 nan 0.000 0.396 110 I N 2.407 122.997 120.570 0.035 0.000 2.947 110 I HA 0.155 4.325 4.170 -0.000 0.000 0.263 110 I C 0.008 176.137 176.117 0.020 0.000 1.130 110 I CA 0.232 61.543 61.300 0.018 0.000 1.448 110 I CB 0.631 38.645 38.000 0.022 0.000 1.222 110 I HN 0.465 nan 8.210 nan 0.000 0.453 111 D N 0.189 120.606 120.400 0.029 0.000 2.890 111 D HA 0.053 4.693 4.640 -0.000 0.000 0.233 111 D C 0.108 176.422 176.300 0.023 0.000 1.306 111 D CA -0.194 53.818 54.000 0.021 0.000 0.929 111 D CB 1.750 42.558 40.800 0.014 0.000 1.512 111 D HN 0.167 nan 8.370 nan 0.000 0.568 112 E N 2.838 123.053 120.200 0.024 0.000 2.400 112 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 112 E C -0.289 176.313 176.600 0.002 0.000 1.012 112 E CA 0.167 56.585 56.400 0.031 0.000 0.875 112 E CB 0.368 30.096 29.700 0.047 0.000 0.859 112 E HN 0.121 nan 8.360 nan 0.000 0.498 113 K N 2.321 122.716 120.400 -0.008 0.000 2.174 113 K HA 0.363 4.683 4.320 -0.000 0.000 0.275 113 K C -2.446 174.114 176.600 -0.067 0.000 1.015 113 K CA -2.658 53.616 56.287 -0.021 0.000 0.933 113 K CB 0.786 33.283 32.500 -0.006 0.000 1.025 113 K HN -0.009 nan 8.250 nan 0.000 0.463 114 P HA -0.006 nan 4.420 nan 0.000 0.268 114 P C -0.275 176.944 177.300 -0.136 0.000 1.208 114 P CA 0.241 63.204 63.100 -0.228 0.000 0.777 114 P CB 0.307 31.811 31.700 -0.327 0.000 0.875 115 T N 0.899 115.362 114.554 -0.152 0.000 2.788 115 T HA 0.291 4.641 4.350 -0.000 0.000 0.333 115 T C 0.939 175.607 174.700 -0.052 0.000 1.090 115 T CA 0.434 62.484 62.100 -0.082 0.000 1.094 115 T CB 0.054 68.874 68.868 -0.080 0.000 0.999 115 T HN 0.541 nan 8.240 nan 0.000 0.549 116 G N -0.128 108.662 108.800 -0.016 0.000 2.795 116 G HA2 0.471 4.431 3.960 -0.000 0.000 0.267 116 G HA3 0.471 4.431 3.960 -0.000 0.000 0.267 116 G C -0.684 174.228 174.900 0.020 0.000 1.362 116 G CA -1.045 44.060 45.100 0.009 0.000 1.048 116 G HN 0.587 nan 8.290 nan 0.000 0.547 117 R N 0.982 121.497 120.500 0.025 0.000 2.351 117 R HA 0.091 4.431 4.340 -0.000 0.000 0.321 117 R C 1.079 177.390 176.300 0.019 0.000 1.182 117 R CA -0.475 55.641 56.100 0.026 0.000 1.011 117 R CB 0.407 30.722 30.300 0.026 0.000 1.048 117 R HN 0.308 nan 8.270 nan 0.000 0.490 118 I N 2.968 123.549 120.570 0.017 0.000 2.208 118 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 118 I C 2.517 178.641 176.117 0.013 0.000 1.097 118 I CA 1.523 62.831 61.300 0.013 0.000 1.363 118 I CB -0.803 37.204 38.000 0.011 0.000 1.051 118 I HN 0.603 nan 8.210 nan 0.000 0.413 119 E N 2.163 122.371 120.200 0.013 0.000 2.267 119 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 119 E C 1.040 177.647 176.600 0.011 0.000 0.998 119 E CA 1.453 57.860 56.400 0.012 0.000 0.830 119 E CB -0.473 29.234 29.700 0.011 0.000 0.751 119 E HN 0.790 nan 8.360 nan 0.000 0.491 120 E N -0.101 120.106 120.200 0.012 0.000 2.558 120 E HA 0.294 4.644 4.350 -0.000 0.000 0.205 120 E C 0.722 177.329 176.600 0.012 0.000 1.006 120 E CA 0.081 56.488 56.400 0.012 0.000 0.961 120 E CB 0.290 29.997 29.700 0.012 0.000 1.044 120 E HN 0.202 nan 8.360 nan 0.000 0.465 121 G N 2.411 111.219 108.800 0.013 0.000 2.283 121 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.280 121 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.280 121 G C 0.368 175.277 174.900 0.015 0.000 1.029 121 G CA 0.577 45.685 45.100 0.014 0.000 0.840 121 G HN 0.284 nan 8.290 nan 0.000 0.505 122 K N 0.287 120.696 120.400 0.015 0.000 2.969 122 K HA 0.529 4.849 4.320 -0.000 0.000 0.222 122 K C 1.524 178.133 176.600 0.016 0.000 1.172 122 K CA 0.203 56.499 56.287 0.016 0.000 1.192 122 K CB 0.282 32.791 32.500 0.016 0.000 1.111 122 K HN 0.597 nan 8.250 nan 0.000 0.457 126 N N 0.907 119.634 118.700 0.045 0.000 2.735 126 N HA 0.187 4.926 4.740 -0.000 0.000 0.312 126 N C 0.578 176.145 175.510 0.095 0.000 1.843 126 N CA 0.069 53.147 53.050 0.047 0.000 0.945 126 N CB 0.380 38.886 38.487 0.031 0.000 1.299 126 N HN 0.097 nan 8.380 nan 0.000 0.489 127 S N -0.149 115.642 115.700 0.151 0.000 2.368 127 S HA -0.176 4.293 4.470 -0.000 0.000 0.224 127 S C 2.157 177.009 174.600 0.419 0.000 1.029 127 S CA 1.398 59.767 58.200 0.281 0.000 0.988 127 S CB -0.491 62.906 63.200 0.330 0.000 0.838 127 S HN 0.491 nan 8.310 nan 0.000 0.462 128 K N 1.521 122.013 120.400 0.153 0.000 2.063 128 K HA -0.075 4.244 4.320 -0.000 0.000 0.208 128 K C 2.053 178.682 176.600 0.049 0.000 1.048 128 K CA 1.834 57.924 56.287 -0.328 0.000 0.928 128 K CB -1.422 30.607 32.500 -0.785 0.000 0.713 128 K HN 0.849 nan 8.250 nan 0.000 0.442 129 E N -0.082 120.140 120.200 0.036 0.000 2.158 129 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 129 E C 2.125 178.776 176.600 0.085 0.000 0.982 129 E CA 0.545 56.969 56.400 0.041 0.000 0.823 129 E CB -0.107 29.598 29.700 0.009 0.000 0.766 129 E HN 0.527 nan 8.360 nan 0.000 0.468 130 L N 0.617 121.918 121.223 0.130 0.000 2.017 130 L HA -0.119 4.220 4.340 -0.000 0.000 0.208 130 L C 1.834 178.804 176.870 0.168 0.000 1.073 130 L CA 0.897 55.814 54.840 0.128 0.000 0.745 130 L CB -0.668 41.470 42.059 0.133 0.000 0.894 130 L HN 0.286 nan 8.230 nan 0.000 0.432 134 G N 1.071 109.858 108.800 -0.022 0.000 2.414 134 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.215 134 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.215 134 G C 1.249 176.143 174.900 -0.010 0.000 1.188 134 G CA 1.315 46.413 45.100 -0.003 0.000 0.783 134 G HN 0.244 nan 8.290 nan 0.000 0.537 135 Y N 0.532 120.694 120.300 -0.230 0.000 2.081 135 Y HA -0.162 4.388 4.550 -0.000 0.000 0.280 135 Y C 2.490 178.324 175.900 -0.110 0.000 1.163 135 Y CA 1.836 59.812 58.100 -0.207 0.000 1.135 135 Y CB -0.269 37.948 38.460 -0.404 0.000 0.970 135 Y HN 0.149 nan 8.280 nan 0.000 0.498 136 L N -0.394 120.842 121.223 0.022 0.000 2.156 136 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 136 L C 2.136 178.961 176.870 -0.075 0.000 1.095 136 L CA 1.378 56.207 54.840 -0.018 0.000 0.770 136 L CB -1.159 40.930 42.059 0.049 0.000 0.914 136 L HN 0.469 nan 8.230 nan 0.000 0.439 137 L N -0.551 120.642 121.223 -0.051 0.000 2.056 137 L HA 0.091 4.431 4.340 -0.000 0.000 0.207 137 L C 2.304 179.153 176.870 -0.035 0.000 1.078 137 L CA 2.026 56.843 54.840 -0.037 0.000 0.749 137 L CB -1.436 40.612 42.059 -0.020 0.000 0.901 137 L HN 0.210 nan 8.230 nan 0.000 0.433 138 G N -0.574 108.206 108.800 -0.033 0.000 2.440 138 G HA2 -0.381 3.578 3.960 -0.000 0.000 0.218 138 G HA3 -0.381 3.578 3.960 -0.000 0.000 0.218 138 G C 1.710 176.535 174.900 -0.125 0.000 1.154 138 G CA 1.467 46.592 45.100 0.042 0.000 0.767 138 G HN 0.571 nan 8.290 nan 0.000 0.552 139 K N 0.898 121.144 120.400 -0.257 0.000 2.218 139 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 139 K C 1.871 178.371 176.600 -0.167 0.000 1.046 139 K CA 1.681 57.805 56.287 -0.270 0.000 0.933 139 K CB -0.685 31.650 32.500 -0.274 0.000 0.728 139 K HN 0.560 nan 8.250 nan 0.000 0.454 140 N N -0.292 118.346 118.700 -0.103 0.000 2.270 140 N HA 0.157 4.897 4.740 -0.000 0.000 0.198 140 N C -0.570 174.921 175.510 -0.032 0.000 1.117 140 N CA -0.048 52.963 53.050 -0.065 0.000 0.845 140 N CB 0.423 38.882 38.487 -0.047 0.000 0.980 140 N HN 0.335 nan 8.380 nan 0.000 0.486 141 L N 1.030 122.250 121.223 -0.005 0.000 2.282 141 L HA 0.297 4.636 4.340 -0.000 0.000 0.288 141 L C -0.427 176.487 176.870 0.073 0.000 1.033 141 L CA -0.594 54.295 54.840 0.081 0.000 0.807 141 L CB 1.419 43.597 42.059 0.198 0.000 1.209 141 L HN -0.209 nan 8.230 nan 0.000 0.423 142 D N 3.100 123.540 120.400 0.067 0.000 2.414 142 D HA 0.736 5.376 4.640 -0.000 0.000 0.232 142 D C -0.869 175.491 176.300 0.099 0.000 1.070 142 D CA 0.088 54.109 54.000 0.034 0.000 0.839 142 D CB 1.533 42.333 40.800 0.000 0.000 1.079 142 D HN 0.658 nan 8.370 nan 0.000 0.521 143 A N 3.204 126.116 122.820 0.152 0.000 2.586 143 A HA 0.383 4.702 4.320 -0.000 0.000 0.291 143 A C 0.178 177.886 177.584 0.207 0.000 1.062 143 A CA -0.578 51.565 52.037 0.176 0.000 0.666 143 A CB 0.899 20.018 19.000 0.198 0.000 1.281 143 A HN 0.413 nan 8.150 nan 0.000 0.421 144 E N -0.867 119.417 120.200 0.139 0.000 2.400 144 E HA 0.198 4.547 4.350 -0.000 0.000 0.195 144 E C -0.323 176.370 176.600 0.155 0.000 1.012 144 E CA 0.507 56.977 56.400 0.117 0.000 0.875 144 E CB 0.526 30.265 29.700 0.065 0.000 0.859 144 E HN 0.476 nan 8.360 nan 0.000 0.498 145 L N 0.426 121.732 121.223 0.138 0.000 2.482 145 L HA 0.415 4.755 4.340 -0.000 0.000 0.263 145 L C -2.009 174.805 176.870 -0.093 0.000 0.957 145 L CA -1.057 53.822 54.840 0.064 0.000 0.836 145 L CB 1.844 43.916 42.059 0.023 0.000 1.324 145 L HN -0.146 nan 8.230 nan 0.000 0.406 146 L N 5.643 126.718 121.223 -0.246 0.000 2.287 146 L HA 0.650 4.990 4.340 -0.000 0.000 0.287 146 L C -1.059 175.689 176.870 -0.203 0.000 1.022 146 L CA 0.018 54.567 54.840 -0.485 0.000 0.814 146 L CB 1.076 42.509 42.059 -1.043 0.000 1.217 146 L HN 0.615 nan 8.230 nan 0.000 0.420 147 I N 6.222 126.719 120.570 -0.122 0.000 2.328 147 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 147 I C -0.696 175.422 176.117 0.001 0.000 1.012 147 I CA -0.627 60.705 61.300 0.052 0.000 1.195 147 I CB 1.621 39.750 38.000 0.215 0.000 1.350 147 I HN 0.365 nan 8.210 nan 0.000 0.464 148 V N 6.719 126.609 119.914 -0.040 0.000 2.444 148 V HA 0.867 4.987 4.120 -0.000 0.000 0.294 148 V C 0.095 176.171 176.094 -0.029 0.000 1.022 148 V CA 0.082 62.293 62.300 -0.147 0.000 0.850 148 V CB 1.302 33.029 31.823 -0.160 0.000 0.992 148 V HN 0.788 nan 8.190 nan 0.000 0.426 149 G N 5.079 113.846 108.800 -0.055 0.000 3.075 149 G HA2 0.848 4.808 3.960 -0.000 0.000 0.253 149 G HA3 0.848 4.808 3.960 -0.000 0.000 0.253 149 G C -1.012 173.902 174.900 0.025 0.000 1.353 149 G CA -0.249 44.902 45.100 0.086 0.000 1.051 149 G HN 1.040 nan 8.290 nan 0.000 0.553 150 E N -2.217 118.024 120.200 0.069 0.000 2.407 150 E HA 0.619 4.969 4.350 -0.000 0.000 0.279 150 E C -1.329 175.303 176.600 0.054 0.000 1.012 150 E CA -0.939 55.485 56.400 0.039 0.000 0.800 150 E CB 1.615 31.330 29.700 0.024 0.000 1.276 150 E HN 0.425 nan 8.360 nan 0.000 0.452 151 S N 1.090 116.807 115.700 0.028 0.000 2.652 151 S HA 0.517 4.986 4.470 -0.000 0.000 0.252 151 S C -1.862 172.738 174.600 -0.001 0.000 1.219 151 S CA -0.607 57.606 58.200 0.022 0.000 1.151 151 S CB 0.738 63.949 63.200 0.019 0.000 1.080 151 S HN 0.528 nan 8.310 nan 0.000 0.481 152 V N 7.630 127.544 119.914 -0.000 0.000 2.439 152 V HA 0.478 4.597 4.120 -0.000 0.000 0.277 152 V C -2.571 173.518 176.094 -0.007 0.000 1.008 152 V CA -1.999 60.291 62.300 -0.016 0.000 0.846 152 V CB 1.955 33.763 31.823 -0.025 0.000 1.031 152 V HN 0.646 nan 8.190 nan 0.000 0.441 153 P HA 0.308 nan 4.420 nan 0.000 0.263 153 P C 0.907 178.208 177.300 0.001 0.000 1.195 153 P CA 1.398 64.501 63.100 0.005 0.000 0.762 153 P CB 0.753 32.467 31.700 0.024 0.000 0.799 154 G N 2.906 111.704 108.800 -0.005 0.000 2.176 154 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.232 154 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.232 154 G C 1.256 176.153 174.900 -0.005 0.000 0.986 154 G CA 0.131 45.228 45.100 -0.006 0.000 0.643 154 G HN 0.709 nan 8.290 nan 0.000 0.522 155 G N 0.565 109.362 108.800 -0.005 0.000 2.448 155 G HA2 0.046 4.006 3.960 -0.000 0.000 0.219 155 G HA3 0.046 4.006 3.960 -0.000 0.000 0.219 155 G C 1.861 176.761 174.900 0.001 0.000 1.127 155 G CA 2.371 47.468 45.100 -0.004 0.000 0.766 155 G HN 1.348 nan 8.290 nan 0.000 0.552 156 T N -0.242 114.314 114.554 0.003 0.000 2.833 156 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 156 T C 2.498 177.203 174.700 0.008 0.000 1.054 156 T CA 2.245 64.350 62.100 0.007 0.000 1.135 156 T CB -0.828 68.046 68.868 0.010 0.000 0.869 156 T HN 0.436 nan 8.240 nan 0.000 0.466 157 T N 1.490 116.048 114.554 0.006 0.000 2.668 157 T HA -0.178 4.172 4.350 -0.000 0.000 0.258 157 T C 2.329 177.034 174.700 0.008 0.000 1.051 157 T CA 2.307 64.412 62.100 0.008 0.000 1.155 157 T CB -1.581 67.290 68.868 0.005 0.000 0.864 157 T HN 0.586 nan 8.240 nan 0.000 0.413 158 T N 1.763 116.320 114.554 0.003 0.000 2.653 158 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 158 T C 2.265 176.967 174.700 0.002 0.000 1.037 158 T CA 2.358 64.459 62.100 0.002 0.000 1.159 158 T CB -1.466 67.400 68.868 -0.003 0.000 0.859 158 T HN 0.703 nan 8.240 nan 0.000 0.449 159 A N 2.016 124.836 122.820 0.000 0.000 1.869 159 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 159 A C 2.427 180.012 177.584 0.002 0.000 1.203 159 A CA 2.170 54.205 52.037 -0.003 0.000 0.638 159 A CB -1.159 17.840 19.000 -0.003 0.000 0.831 159 A HN 0.536 nan 8.150 nan 0.000 0.450 160 L N -0.018 121.211 121.223 0.010 0.000 2.141 160 L HA 0.027 4.366 4.340 -0.000 0.000 0.209 160 L C 2.342 179.227 176.870 0.024 0.000 1.094 160 L CA 2.223 57.074 54.840 0.018 0.000 0.763 160 L CB -1.310 40.762 42.059 0.023 0.000 0.908 160 L HN 0.324 nan 8.230 nan 0.000 0.437 161 G N -1.067 107.744 108.800 0.019 0.000 2.414 161 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 161 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 161 G C 1.536 176.449 174.900 0.023 0.000 1.188 161 G CA 1.026 46.137 45.100 0.019 0.000 0.783 161 G HN 0.302 nan 8.290 nan 0.000 0.537 162 V N 0.891 120.816 119.914 0.018 0.000 2.343 162 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 162 V C 2.912 179.039 176.094 0.055 0.000 1.051 162 V CA 1.403 63.716 62.300 0.021 0.000 1.036 162 V CB -0.436 31.389 31.823 0.003 0.000 0.654 162 V HN 0.319 nan 8.190 nan 0.000 0.451 163 L N -0.982 120.276 121.223 0.059 0.000 2.017 163 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 163 L C 2.381 179.361 176.870 0.184 0.000 1.073 163 L CA 1.579 56.493 54.840 0.124 0.000 0.745 163 L CB -0.380 41.709 42.059 0.049 0.000 0.894 163 L HN 0.300 nan 8.230 nan 0.000 0.432 164 L N -0.919 120.363 121.223 0.098 0.000 2.044 164 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 164 L C 2.667 179.561 176.870 0.040 0.000 1.075 164 L CA 1.211 56.093 54.840 0.069 0.000 0.747 164 L CB -1.136 40.949 42.059 0.043 0.000 0.903 164 L HN 0.294 nan 8.230 nan 0.000 0.435 165 G N 0.182 109.003 108.800 0.035 0.000 2.550 165 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.222 165 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.222 165 G C 1.412 176.314 174.900 0.003 0.000 1.113 165 G CA 0.663 45.773 45.100 0.016 0.000 0.748 165 G HN 0.216 nan 8.290 nan 0.000 0.585 166 L N 0.210 121.449 121.223 0.027 0.000 2.592 166 L HA 0.242 4.582 4.340 -0.000 0.000 0.227 166 L C 1.857 178.617 176.870 -0.183 0.000 1.127 166 L CA 1.014 55.843 54.840 -0.019 0.000 0.884 166 L CB -0.662 41.459 42.059 0.104 0.000 1.065 166 L HN 0.467 nan 8.230 nan 0.000 0.457 167 G N -0.752 107.962 108.800 -0.144 0.000 2.130 167 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 167 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 167 G C -0.180 174.535 174.900 -0.308 0.000 0.999 167 G CA -0.350 44.621 45.100 -0.215 0.000 0.686 167 G HN 0.254 nan 8.290 nan 0.000 0.515 168 Y N 0.046 120.337 120.300 -0.015 0.000 2.374 168 Y HA 0.559 5.109 4.550 0.000 0.000 0.322 168 Y C 0.602 176.496 175.900 -0.010 0.000 1.275 168 Y CA -0.725 57.367 58.100 -0.013 0.000 1.307 168 Y CB 1.006 39.457 38.460 -0.015 0.000 1.282 168 Y HN 0.084 nan 8.280 nan 0.000 0.509 169 D N 0.596 121.105 120.400 0.182 0.000 2.499 169 D HA 0.431 5.071 4.640 -0.000 0.000 0.225 169 D C -0.109 176.237 176.300 0.075 0.000 1.124 169 D CA -0.061 53.994 54.000 0.091 0.000 0.938 169 D CB 0.411 41.250 40.800 0.065 0.000 1.014 169 D HN 0.609 nan 8.370 nan 0.000 0.517 170 A N 3.521 126.379 122.820 0.064 0.000 2.419 170 A HA 0.072 4.392 4.320 -0.000 0.000 0.233 170 A C 1.748 179.348 177.584 0.026 0.000 1.217 170 A CA -0.193 51.868 52.037 0.041 0.000 0.944 170 A CB -0.107 18.919 19.000 0.043 0.000 1.025 170 A HN 0.517 nan 8.150 nan 0.000 0.524 171 E N 0.716 120.930 120.200 0.024 0.000 2.033 171 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 171 E C 1.863 178.465 176.600 0.004 0.000 1.011 171 E CA 1.756 58.166 56.400 0.016 0.000 0.815 171 E CB -0.349 29.358 29.700 0.011 0.000 0.755 171 E HN 0.468 nan 8.360 nan 0.000 0.451 172 G N 0.167 108.964 108.800 -0.004 0.000 2.650 172 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.214 172 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.214 172 G C 1.531 176.427 174.900 -0.006 0.000 1.136 172 G CA 0.102 45.191 45.100 -0.017 0.000 0.789 172 G HN 0.098 nan 8.290 nan 0.000 0.536 173 K N 0.042 120.445 120.400 0.004 0.000 2.166 173 K HA 0.170 4.490 4.320 -0.000 0.000 0.201 173 K C 1.310 177.915 176.600 0.009 0.000 1.052 173 K CA -0.069 56.221 56.287 0.005 0.000 0.969 173 K CB -0.126 32.377 32.500 0.004 0.000 0.761 173 K HN 0.183 nan 8.250 nan 0.000 0.459 181 N N 1.505 120.143 118.700 -0.104 0.000 2.546 181 N HA 0.445 5.185 4.740 -0.000 0.000 0.238 181 N C -2.541 172.772 175.510 -0.329 0.000 0.984 181 N CA -1.942 51.032 53.050 -0.126 0.000 0.935 181 N CB 1.293 39.767 38.487 -0.021 0.000 1.122 181 N HN 0.080 nan 8.380 nan 0.000 0.510 182 P HA 0.015 nan 4.420 nan 0.000 0.251 182 P C 0.626 177.802 177.300 -0.207 0.000 1.624 182 P CA 0.146 63.096 63.100 -0.250 0.000 0.907 182 P CB -0.624 31.006 31.700 -0.118 0.000 1.867 183 H N -0.333 118.738 119.070 0.002 0.000 2.353 183 H HA -0.200 4.356 4.556 -0.000 0.000 0.298 183 H C 1.413 176.743 175.328 0.003 0.000 1.103 183 H CA 1.291 57.341 56.048 0.003 0.000 1.293 183 H CB -0.399 29.366 29.762 0.004 0.000 1.372 183 H HN 0.292 nan 8.280 nan 0.000 0.501 184 E N 0.692 120.974 120.200 0.137 0.000 2.107 184 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 184 E C 2.306 178.933 176.600 0.043 0.000 0.982 184 E CA 0.583 57.050 56.400 0.112 0.000 0.809 184 E CB 0.057 29.825 29.700 0.113 0.000 0.756 184 E HN 0.261 nan 8.360 nan 0.000 0.459 185 L N 1.171 122.398 121.223 0.007 0.000 2.005 185 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 185 L C 2.356 179.230 176.870 0.007 0.000 1.072 185 L CA 2.860 57.700 54.840 0.000 0.000 0.744 185 L CB -0.933 41.115 42.059 -0.019 0.000 0.895 185 L HN 0.022 nan 8.230 nan 0.000 0.433 186 K N 0.003 120.407 120.400 0.007 0.000 2.032 186 K HA -0.196 4.123 4.320 -0.000 0.000 0.209 186 K C 2.070 178.682 176.600 0.020 0.000 1.048 186 K CA 2.069 58.363 56.287 0.011 0.000 0.927 186 K CB -1.704 30.803 32.500 0.012 0.000 0.712 186 K HN 0.568 nan 8.250 nan 0.000 0.441 187 I N 0.865 121.454 120.570 0.032 0.000 2.286 187 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 187 I C 2.567 178.699 176.117 0.024 0.000 1.115 187 I CA 2.549 63.868 61.300 0.031 0.000 1.392 187 I CB -0.665 37.359 38.000 0.041 0.000 1.065 187 I HN 0.403 nan 8.210 nan 0.000 0.418 188 K N 0.406 120.820 120.400 0.023 0.000 1.978 188 K HA -0.122 4.198 4.320 -0.000 0.000 0.214 188 K C 2.146 178.754 176.600 0.014 0.000 1.049 188 K CA 2.492 58.790 56.287 0.018 0.000 0.939 188 K CB -1.838 30.672 32.500 0.016 0.000 0.721 188 K HN 0.318 nan 8.250 nan 0.000 0.441 189 V N 1.073 120.994 119.914 0.012 0.000 2.317 189 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 189 V C 2.537 178.638 176.094 0.012 0.000 1.065 189 V CA 2.147 64.453 62.300 0.010 0.000 1.049 189 V CB -0.416 31.412 31.823 0.008 0.000 0.651 189 V HN 0.456 nan 8.190 nan 0.000 0.450 190 V N -0.389 119.533 119.914 0.013 0.000 2.237 190 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 190 V C 2.669 178.771 176.094 0.013 0.000 1.046 190 V CA 1.978 64.286 62.300 0.014 0.000 1.007 190 V CB -0.749 31.084 31.823 0.017 0.000 0.638 190 V HN 0.444 nan 8.190 nan 0.000 0.445 191 R N 0.284 120.792 120.500 0.014 0.000 2.096 191 R HA -0.197 4.142 4.340 -0.000 0.000 0.240 191 R C 2.433 178.739 176.300 0.010 0.000 1.139 191 R CA 2.010 58.117 56.100 0.012 0.000 0.952 191 R CB -1.122 29.185 30.300 0.012 0.000 0.854 191 R HN 0.743 nan 8.270 nan 0.000 0.436 192 E N 0.664 120.871 120.200 0.010 0.000 2.085 192 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 192 E C 2.226 178.832 176.600 0.009 0.000 0.994 192 E CA 1.522 57.928 56.400 0.009 0.000 0.801 192 E CB -1.275 28.431 29.700 0.009 0.000 0.743 192 E HN 0.568 nan 8.360 nan 0.000 0.453 193 G N 0.275 109.081 108.800 0.010 0.000 2.421 193 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 193 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 193 G C 1.677 176.583 174.900 0.010 0.000 1.171 193 G CA 1.142 46.249 45.100 0.011 0.000 0.775 193 G HN 0.377 nan 8.290 nan 0.000 0.543 194 L N 1.537 122.766 121.223 0.010 0.000 1.970 194 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 194 L C 3.379 180.253 176.870 0.007 0.000 1.071 194 L CA 2.507 57.352 54.840 0.009 0.000 0.751 194 L CB -1.762 40.301 42.059 0.008 0.000 0.889 194 L HN 0.442 nan 8.230 nan 0.000 0.432 195 K N 0.544 120.948 120.400 0.007 0.000 2.013 195 K HA -0.338 3.982 4.320 -0.000 0.000 0.225 195 K C 2.430 179.034 176.600 0.007 0.000 1.056 195 K CA 3.168 59.458 56.287 0.006 0.000 0.971 195 K CB -1.643 30.860 32.500 0.006 0.000 0.731 195 K HN 0.444 nan 8.250 nan 0.000 0.450 196 K N 0.110 120.515 120.400 0.008 0.000 2.063 196 K HA 0.290 4.610 4.320 -0.000 0.000 0.208 196 K C 2.708 179.313 176.600 0.009 0.000 1.048 196 K CA 2.106 58.398 56.287 0.008 0.000 0.928 196 K CB -1.132 31.373 32.500 0.009 0.000 0.713 196 K HN 0.965 nan 8.250 nan 0.000 0.442 197 A N -0.620 122.206 122.820 0.010 0.000 1.874 197 A HA 0.447 4.767 4.320 -0.000 0.000 0.214 197 A C 1.769 179.359 177.584 0.010 0.000 1.189 197 A CA 1.363 53.407 52.037 0.011 0.000 0.615 197 A CB -0.505 18.503 19.000 0.014 0.000 0.830 197 A HN 1.850 nan 8.150 nan 0.000 0.443 198 G N -1.857 106.948 108.800 0.008 0.000 2.897 198 G HA2 0.313 4.273 3.960 -0.000 0.000 0.436 198 G HA3 0.313 4.273 3.960 -0.000 0.000 0.436 198 G C -0.427 174.476 174.900 0.005 0.000 1.079 198 G CA -0.066 45.038 45.100 0.006 0.000 1.090 198 G HN 1.653 nan 8.290 nan 0.000 0.480 199 I N 0.350 120.922 120.570 0.003 0.000 2.306 199 I HA 0.865 5.035 4.170 -0.000 0.000 0.288 199 I C 0.800 176.914 176.117 -0.004 0.000 1.036 199 I CA 0.247 61.547 61.300 0.001 0.000 1.221 199 I CB -0.006 37.994 38.000 0.001 0.000 1.385 199 I HN 1.723 nan 8.210 nan 0.000 0.472 200 N N 3.236 121.933 118.700 -0.005 0.000 2.307 200 N HA 0.416 5.156 4.740 -0.000 0.000 0.230 200 N C 1.357 176.857 175.510 -0.017 0.000 1.297 200 N CA 0.707 53.751 53.050 -0.009 0.000 0.884 200 N CB 0.061 38.544 38.487 -0.008 0.000 1.115 200 N HN 1.577 nan 8.380 nan 0.000 0.436 201 E N -0.757 119.429 120.200 -0.022 0.000 2.110 201 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 201 E C 1.578 178.157 176.600 -0.034 0.000 0.988 201 E CA 1.785 58.165 56.400 -0.034 0.000 0.804 201 E CB -0.973 28.705 29.700 -0.037 0.000 0.745 201 E HN 1.196 nan 8.360 nan 0.000 0.458 202 K N 1.211 121.596 120.400 -0.024 0.000 2.180 202 K HA 0.564 4.884 4.320 -0.000 0.000 0.250 202 K C -0.224 176.370 176.600 -0.010 0.000 1.135 202 K CA 0.118 56.393 56.287 -0.019 0.000 1.037 202 K CB -0.244 32.247 32.500 -0.015 0.000 1.624 202 K HN 0.435 nan 8.250 nan 0.000 0.382 203 S N -0.629 115.065 115.700 -0.010 0.000 2.588 203 S HA 0.604 5.074 4.470 -0.000 0.000 0.275 203 S C -0.085 174.519 174.600 0.006 0.000 1.130 203 S CA -0.532 57.669 58.200 0.002 0.000 0.855 203 S CB 1.368 64.570 63.200 0.004 0.000 1.116 203 S HN 0.916 nan 8.310 nan 0.000 0.472 204 S N 0.336 116.053 115.700 0.029 0.000 2.564 204 S HA 0.231 4.700 4.470 -0.000 0.000 0.278 204 S C 1.237 175.845 174.600 0.013 0.000 1.333 204 S CA -0.349 57.881 58.200 0.049 0.000 1.048 204 S CB 1.006 64.281 63.200 0.125 0.000 0.900 204 S HN 0.903 nan 8.310 nan 0.000 0.505 205 V N 3.392 123.269 119.914 -0.062 0.000 2.313 205 V HA -0.210 3.909 4.120 -0.000 0.000 0.253 205 V C 1.747 177.712 176.094 -0.215 0.000 1.070 205 V CA 2.277 64.461 62.300 -0.194 0.000 1.057 205 V CB -1.060 30.537 31.823 -0.377 0.000 0.653 205 V HN 0.911 nan 8.190 nan 0.000 0.450 206 F N 0.340 120.268 119.950 -0.037 0.000 2.186 206 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 206 F C 2.306 178.099 175.800 -0.013 0.000 1.090 206 F CA 1.756 59.740 58.000 -0.027 0.000 1.307 206 F CB -0.592 38.390 39.000 -0.031 0.000 1.019 206 F HN 0.251 nan 8.300 nan 0.000 0.489 207 D N 0.196 120.682 120.400 0.145 0.000 2.084 207 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 207 D C 2.580 178.906 176.300 0.045 0.000 0.990 207 D CA 1.523 55.571 54.000 0.080 0.000 0.826 207 D CB -0.764 40.068 40.800 0.053 0.000 0.971 207 D HN 0.074 nan 8.370 nan 0.000 0.453 208 V N 1.407 121.331 119.914 0.017 0.000 2.317 208 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 208 V C 2.658 178.755 176.094 0.004 0.000 1.065 208 V CA 1.423 63.725 62.300 0.002 0.000 1.049 208 V CB -0.594 31.220 31.823 -0.014 0.000 0.651 208 V HN 0.178 nan 8.190 nan 0.000 0.450 209 L N -0.246 120.976 121.223 -0.002 0.000 2.109 209 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 209 L C 2.173 179.064 176.870 0.035 0.000 1.086 209 L CA 1.718 56.562 54.840 0.007 0.000 0.760 209 L CB -0.785 41.270 42.059 -0.007 0.000 0.910 209 L HN 0.377 nan 8.230 nan 0.000 0.437 210 N N 0.057 118.791 118.700 0.057 0.000 2.223 210 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 210 N C 1.790 177.320 175.510 0.034 0.000 1.016 210 N CA 1.107 54.190 53.050 0.054 0.000 0.863 210 N CB -0.115 38.411 38.487 0.065 0.000 0.983 210 N HN 0.361 nan 8.380 nan 0.000 0.429 211 A N 0.362 123.199 122.820 0.027 0.000 1.849 211 A HA 0.036 4.355 4.320 -0.000 0.000 0.214 211 A C 1.884 179.477 177.584 0.015 0.000 1.269 211 A CA 1.489 53.538 52.037 0.019 0.000 0.605 211 A CB -0.559 18.451 19.000 0.017 0.000 0.937 211 A HN 0.164 nan 8.150 nan 0.000 0.461 212 V N -2.689 117.233 119.914 0.013 0.000 3.427 212 V HA 0.528 4.647 4.120 -0.000 0.000 0.305 212 V C 0.894 176.992 176.094 0.006 0.000 1.412 212 V CA 0.116 62.422 62.300 0.009 0.000 1.086 212 V CB -0.523 31.306 31.823 0.010 0.000 0.964 212 V HN 0.521 nan 8.190 nan 0.000 0.439 213 G N 1.558 110.361 108.800 0.006 0.000 2.562 213 G HA2 0.493 4.453 3.960 -0.000 0.000 0.275 213 G HA3 0.493 4.453 3.960 -0.000 0.000 0.275 213 G C -0.876 174.024 174.900 -0.001 0.000 1.196 213 G CA 0.189 45.289 45.100 0.001 0.000 0.908 213 G HN 0.729 nan 8.290 nan 0.000 0.524 214 D N -1.000 119.396 120.400 -0.006 0.000 2.269 214 D HA 0.409 5.049 4.640 -0.000 0.000 0.244 214 D C 0.227 176.524 176.300 -0.006 0.000 0.992 214 D CA -0.818 53.174 54.000 -0.013 0.000 0.894 214 D CB 1.611 42.398 40.800 -0.021 0.000 1.248 214 D HN 0.265 nan 8.370 nan 0.000 0.468 219 V N 1.174 121.159 119.914 0.118 0.000 2.307 219 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 219 V C 2.518 178.661 176.094 0.082 0.000 1.045 219 V CA 2.013 64.369 62.300 0.092 0.000 1.024 219 V CB -0.414 31.440 31.823 0.052 0.000 0.651 219 V HN -0.015 nan 8.190 nan 0.000 0.449 220 V N 0.366 120.317 119.914 0.061 0.000 2.490 220 V HA -0.239 3.880 4.120 -0.000 0.000 0.250 220 V C 2.678 178.825 176.094 0.088 0.000 1.061 220 V CA 1.794 64.121 62.300 0.044 0.000 1.064 220 V CB -1.105 30.730 31.823 0.019 0.000 0.670 220 V HN 0.552 nan 8.190 nan 0.000 0.461 221 A N 0.746 123.644 122.820 0.130 0.000 1.865 221 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 221 A C 2.466 180.241 177.584 0.317 0.000 1.191 221 A CA 2.129 54.282 52.037 0.194 0.000 0.623 221 A CB -1.371 17.740 19.000 0.184 0.000 0.826 221 A HN 0.512 nan 8.150 nan 0.000 0.444 222 G N -0.315 108.692 108.800 0.344 0.000 2.446 222 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 222 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 222 G C 1.594 176.593 174.900 0.164 0.000 1.168 222 G CA 1.133 46.340 45.100 0.179 0.000 0.771 222 G HN 0.430 nan 8.290 nan 0.000 0.551 223 L N 0.592 121.884 121.223 0.116 0.000 2.017 223 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 223 L C 3.456 180.421 176.870 0.159 0.000 1.073 223 L CA 1.106 56.007 54.840 0.103 0.000 0.745 223 L CB -0.466 41.604 42.059 0.019 0.000 0.894 223 L HN 0.311 nan 8.230 nan 0.000 0.432 224 A N 0.258 123.155 122.820 0.128 0.000 1.883 224 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 224 A C 2.216 179.922 177.584 0.203 0.000 1.186 224 A CA 1.654 53.771 52.037 0.133 0.000 0.624 224 A CB -0.710 18.349 19.000 0.099 0.000 0.822 224 A HN 0.359 nan 8.150 nan 0.000 0.444 225 I N -0.953 119.756 120.570 0.232 0.000 2.252 225 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 225 I C 2.793 179.055 176.117 0.241 0.000 1.102 225 I CA 1.384 62.840 61.300 0.260 0.000 1.385 225 I CB -0.466 37.752 38.000 0.364 0.000 1.064 225 I HN 0.379 nan 8.210 nan 0.000 0.414 226 S N 0.750 116.564 115.700 0.190 0.000 2.368 226 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 226 S C 1.960 176.546 174.600 -0.023 0.000 1.044 226 S CA 1.918 60.074 58.200 -0.073 0.000 1.062 226 S CB -0.344 62.755 63.200 -0.169 0.000 0.931 226 S HN 0.325 nan 8.310 nan 0.000 0.440 227 F N 1.175 121.107 119.950 -0.031 0.000 2.128 227 F HA 0.064 4.590 4.527 -0.000 0.000 0.295 227 F C 2.531 178.343 175.800 0.019 0.000 1.100 227 F CA 0.862 58.853 58.000 -0.014 0.000 1.260 227 F CB -0.522 38.478 39.000 -0.000 0.000 1.009 227 F HN 0.258 nan 8.300 nan 0.000 0.476 228 A N -0.299 122.652 122.820 0.218 0.000 1.972 228 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 228 A C 2.005 179.651 177.584 0.103 0.000 1.169 228 A CA 1.704 53.836 52.037 0.158 0.000 0.635 228 A CB -0.674 18.421 19.000 0.158 0.000 0.810 228 A HN 0.440 nan 8.150 nan 0.000 0.446 229 E N -0.451 119.804 120.200 0.092 0.000 2.150 229 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 229 E C 1.338 177.946 176.600 0.013 0.000 0.985 229 E CA 0.624 57.066 56.400 0.070 0.000 0.814 229 E CB -0.064 29.702 29.700 0.110 0.000 0.752 229 E HN 0.534 nan 8.360 nan 0.000 0.466 230 R N 1.110 121.584 120.500 -0.043 0.000 2.449 230 R HA 0.070 4.409 4.340 -0.000 0.000 0.262 230 R C 0.087 176.359 176.300 -0.046 0.000 1.006 230 R CA -0.101 55.949 56.100 -0.084 0.000 1.104 230 R CB -0.284 29.895 30.300 -0.201 0.000 1.206 230 R HN 0.044 nan 8.270 nan 0.000 0.538 231 N N 1.672 120.376 118.700 0.006 0.000 2.740 231 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 231 N C -1.405 174.126 175.510 0.034 0.000 1.062 231 N CA 1.010 54.076 53.050 0.026 0.000 0.704 231 N CB -0.669 37.825 38.487 0.012 0.000 0.968 231 N HN 0.278 nan 8.380 nan 0.000 0.547 232 K N 0.127 120.570 120.400 0.071 0.000 2.345 232 K HA 0.536 4.856 4.320 -0.000 0.000 0.255 232 K C -2.546 174.169 176.600 0.192 0.000 0.934 232 K CA -1.956 54.410 56.287 0.132 0.000 0.801 232 K CB 1.763 34.374 32.500 0.185 0.000 1.137 232 K HN -0.017 nan 8.250 nan 0.000 0.424 233 P HA 0.100 nan 4.420 nan 0.000 0.275 233 P C -1.058 176.361 177.300 0.199 0.000 1.227 233 P CA -0.485 62.703 63.100 0.148 0.000 0.781 233 P CB 0.782 32.443 31.700 -0.066 0.000 0.906 234 V N 4.796 124.870 119.914 0.267 0.000 2.483 234 V HA 0.353 4.473 4.120 -0.000 0.000 0.297 234 V C 0.182 176.402 176.094 0.210 0.000 1.027 234 V CA -0.497 61.898 62.300 0.159 0.000 0.855 234 V CB 1.581 33.465 31.823 0.102 0.000 0.995 234 V HN 0.404 nan 8.190 nan 0.000 0.424 235 I N 5.604 126.269 120.570 0.158 0.000 2.304 235 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 235 I C -0.151 176.004 176.117 0.064 0.000 1.018 235 I CA -0.323 61.057 61.300 0.134 0.000 1.260 235 I CB 1.120 39.230 38.000 0.182 0.000 1.390 235 I HN 0.393 nan 8.210 nan 0.000 0.475 236 L N 7.071 128.311 121.223 0.027 0.000 2.385 236 L HA 0.290 4.630 4.340 -0.000 0.000 0.285 236 L C 0.728 177.624 176.870 0.044 0.000 1.125 236 L CA -0.256 54.596 54.840 0.020 0.000 0.890 236 L CB 0.386 42.442 42.059 -0.005 0.000 1.251 236 L HN 0.669 nan 8.230 nan 0.000 0.445 237 A N 3.684 126.554 122.820 0.083 0.000 2.798 237 A HA 0.690 5.010 4.320 -0.000 0.000 0.316 237 A C 0.578 178.234 177.584 0.120 0.000 1.506 237 A CA 0.240 52.356 52.037 0.132 0.000 1.162 237 A CB -0.088 19.053 19.000 0.235 0.000 1.138 237 A HN 0.826 nan 8.150 nan 0.000 0.532 238 G N -0.187 108.665 108.800 0.086 0.000 2.435 238 G HA2 0.667 4.627 3.960 -0.000 0.000 0.296 238 G HA3 0.667 4.627 3.960 -0.000 0.000 0.296 238 G C -0.462 174.472 174.900 0.055 0.000 1.240 238 G CA 0.168 45.314 45.100 0.077 0.000 0.872 238 G HN 1.513 nan 8.290 nan 0.000 0.480 239 G N -2.308 106.518 108.800 0.044 0.000 2.750 239 G HA2 0.606 4.566 3.960 -0.000 0.000 0.298 239 G HA3 0.606 4.566 3.960 -0.000 0.000 0.298 239 G C 0.165 175.076 174.900 0.018 0.000 1.412 239 G CA 1.117 46.234 45.100 0.030 0.000 1.078 239 G HN 1.726 nan 8.290 nan 0.000 0.573 240 T N 0.182 114.735 114.554 -0.002 0.000 12.892 240 T HA -0.295 4.055 4.350 -0.000 0.000 0.418 240 T C 1.463 176.155 174.700 -0.014 0.000 1.450 240 T CA 2.107 64.201 62.100 -0.010 0.000 2.382 240 T CB -1.462 67.409 68.868 0.005 0.000 2.816 240 T HN 0.851 nan 8.240 nan 0.000 0.702 244 A N 2.470 125.238 122.820 -0.087 0.000 1.855 244 A HA 0.229 4.548 4.320 -0.000 0.000 0.215 244 A C 2.178 179.721 177.584 -0.070 0.000 1.191 244 A CA 2.071 54.060 52.037 -0.080 0.000 0.613 244 A CB -1.274 17.700 19.000 -0.045 0.000 0.829 244 A HN 0.843 nan 8.150 nan 0.000 0.442 245 V N -0.082 119.803 119.914 -0.048 0.000 2.324 245 V HA -0.279 3.841 4.120 -0.000 0.000 0.250 245 V C 2.520 178.588 176.094 -0.043 0.000 1.060 245 V CA 2.087 64.366 62.300 -0.035 0.000 1.042 245 V CB -0.952 30.863 31.823 -0.014 0.000 0.650 245 V HN 0.570 nan 8.190 nan 0.000 0.450 246 L N 0.797 121.986 121.223 -0.056 0.000 2.013 246 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 246 L C 2.494 179.318 176.870 -0.075 0.000 1.073 246 L CA 2.480 57.282 54.840 -0.063 0.000 0.753 246 L CB -0.985 41.024 42.059 -0.083 0.000 0.890 246 L HN 0.251 nan 8.230 nan 0.000 0.432 247 A N -1.354 121.395 122.820 -0.119 0.000 1.883 247 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 247 A C 2.296 179.862 177.584 -0.029 0.000 1.186 247 A CA 2.064 54.047 52.037 -0.089 0.000 0.624 247 A CB -1.189 17.716 19.000 -0.159 0.000 0.822 247 A HN 0.309 nan 8.150 nan 0.000 0.444 248 V N 0.202 120.080 119.914 -0.060 0.000 2.332 248 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 248 V C 2.427 178.449 176.094 -0.119 0.000 1.055 248 V CA 2.211 64.446 62.300 -0.108 0.000 1.038 248 V CB -0.696 31.055 31.823 -0.121 0.000 0.651 248 V HN 0.588 nan 8.190 nan 0.000 0.450 249 I N 0.394 120.925 120.570 -0.064 0.000 2.142 249 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 249 I C 2.896 178.996 176.117 -0.029 0.000 1.078 249 I CA 2.049 63.330 61.300 -0.033 0.000 1.343 249 I CB -0.763 37.244 38.000 0.012 0.000 1.046 249 I HN 0.336 nan 8.210 nan 0.000 0.405 250 K N 0.542 120.934 120.400 -0.014 0.000 2.160 250 K HA -0.221 4.098 4.320 -0.000 0.000 0.206 250 K C 1.813 178.411 176.600 -0.002 0.000 1.047 250 K CA 1.840 58.132 56.287 0.008 0.000 0.930 250 K CB -0.830 31.693 32.500 0.039 0.000 0.720 250 K HN 0.453 nan 8.250 nan 0.000 0.450 251 E N -0.068 120.113 120.200 -0.032 0.000 2.122 251 E HA 0.064 4.414 4.350 -0.000 0.000 0.190 251 E C 2.068 178.616 176.600 -0.086 0.000 0.977 251 E CA 0.865 57.231 56.400 -0.056 0.000 0.820 251 E CB -0.006 29.642 29.700 -0.085 0.000 0.770 251 E HN 0.645 nan 8.360 nan 0.000 0.462 252 I N 0.695 121.185 120.570 -0.133 0.000 2.676 252 I HA -0.074 4.096 4.170 -0.000 0.000 0.259 252 I C 0.926 177.008 176.117 -0.058 0.000 1.194 252 I CA 0.696 61.903 61.300 -0.156 0.000 1.473 252 I CB 0.001 37.817 38.000 -0.307 0.000 1.096 252 I HN -0.024 nan 8.210 nan 0.000 0.443 253 N N 0.495 119.183 118.700 -0.021 0.000 2.926 253 N HA 0.054 4.794 4.740 -0.000 0.000 0.201 253 N C 0.816 176.340 175.510 0.024 0.000 1.419 253 N CA 0.459 53.520 53.050 0.018 0.000 0.838 253 N CB 0.475 38.995 38.487 0.055 0.000 1.534 253 N HN 0.010 nan 8.380 nan 0.000 0.569 254 K N 0.404 120.814 120.400 0.016 0.000 2.189 254 K HA -0.207 4.112 4.320 -0.000 0.000 0.207 254 K C 1.748 178.366 176.600 0.029 0.000 1.046 254 K CA 2.314 58.614 56.287 0.021 0.000 0.928 254 K CB -1.143 31.368 32.500 0.018 0.000 0.720 254 K HN 0.559 nan 8.250 nan 0.000 0.458 255 K N 1.065 121.484 120.400 0.033 0.000 2.743 255 K HA 0.332 4.652 4.320 -0.000 0.000 0.219 255 K C 1.679 178.310 176.600 0.052 0.000 1.003 255 K CA 1.086 57.397 56.287 0.039 0.000 1.156 255 K CB -1.131 31.392 32.500 0.038 0.000 0.932 255 K HN 0.695 nan 8.250 nan 0.000 0.490 256 V N -3.442 116.505 119.914 0.056 0.000 3.219 256 V HA 0.167 4.287 4.120 -0.000 0.000 0.240 256 V C 2.095 178.226 176.094 0.062 0.000 1.222 256 V CA 0.029 62.370 62.300 0.069 0.000 1.181 256 V CB -0.307 31.569 31.823 0.088 0.000 0.941 256 V HN 0.325 nan 8.190 nan 0.000 0.471 257 L N 1.979 123.231 121.223 0.048 0.000 2.456 257 L HA -0.064 4.275 4.340 -0.000 0.000 0.224 257 L C 2.241 179.134 176.870 0.038 0.000 1.148 257 L CA 1.567 56.429 54.840 0.038 0.000 0.825 257 L CB -0.877 41.195 42.059 0.021 0.000 0.937 257 L HN 0.465 nan 8.230 nan 0.000 0.450 258 D N 0.809 121.233 120.400 0.040 0.000 2.097 258 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 258 D C 1.354 177.682 176.300 0.048 0.000 0.989 258 D CA 1.321 55.345 54.000 0.039 0.000 0.827 258 D CB -0.560 40.261 40.800 0.035 0.000 0.966 258 D HN 0.222 nan 8.370 nan 0.000 0.456 259 K N 0.788 121.222 120.400 0.057 0.000 2.401 259 K HA 0.159 4.479 4.320 -0.000 0.000 0.278 259 K C 0.291 176.943 176.600 0.087 0.000 1.018 259 K CA -0.105 56.223 56.287 0.068 0.000 0.981 259 K CB -0.300 32.244 32.500 0.073 0.000 0.933 259 K HN 0.257 nan 8.250 nan 0.000 0.477 260 N N 2.402 121.164 118.700 0.103 0.000 3.091 260 N HA 0.103 4.843 4.740 -0.000 0.000 0.301 260 N C 0.156 175.818 175.510 0.253 0.000 1.325 260 N CA -0.041 53.095 53.050 0.143 0.000 1.143 260 N CB -0.433 38.134 38.487 0.134 0.000 1.450 260 N HN 0.644 nan 8.380 nan 0.000 0.542 261 L N -0.665 120.693 121.223 0.224 0.000 2.609 261 L HA 0.397 4.737 4.340 -0.000 0.000 0.230 261 L C 0.091 177.191 176.870 0.382 0.000 1.087 261 L CA 0.179 55.200 54.840 0.302 0.000 0.874 261 L CB 0.361 42.532 42.059 0.187 0.000 1.114 261 L HN 0.232 nan 8.230 nan 0.000 0.488 262 I N 0.183 120.866 120.570 0.189 0.000 2.378 262 I HA 0.513 4.683 4.170 -0.000 0.000 0.291 262 I C -0.086 175.925 176.117 -0.177 0.000 0.992 262 I CA -0.253 61.087 61.300 0.067 0.000 1.154 262 I CB 1.793 39.820 38.000 0.045 0.000 1.315 262 I HN -0.095 nan 8.210 nan 0.000 0.448 263 A N 7.051 129.659 122.820 -0.354 0.000 2.435 263 A HA 0.833 5.153 4.320 -0.000 0.000 0.296 263 A C -0.937 176.505 177.584 -0.236 0.000 1.147 263 A CA -0.609 51.118 52.037 -0.518 0.000 0.775 263 A CB 1.541 19.831 19.000 -1.184 0.000 1.340 263 A HN 0.536 nan 8.150 nan 0.000 0.427 264 I N 1.025 121.479 120.570 -0.193 0.000 2.378 264 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 264 I C 0.388 176.463 176.117 -0.070 0.000 0.992 264 I CA -0.101 61.143 61.300 -0.092 0.000 1.154 264 I CB 1.331 39.286 38.000 -0.074 0.000 1.315 264 I HN 0.754 nan 8.210 nan 0.000 0.448 265 G N 3.734 112.527 108.800 -0.011 0.000 2.644 265 G HA2 0.551 4.510 3.960 -0.000 0.000 0.300 265 G HA3 0.551 4.510 3.960 -0.000 0.000 0.300 265 G C -0.671 174.255 174.900 0.043 0.000 1.395 265 G CA -0.131 44.980 45.100 0.018 0.000 0.964 265 G HN 0.555 nan 8.290 nan 0.000 0.511 266 T N -0.083 114.490 114.554 0.032 0.000 2.604 266 T HA 0.781 5.131 4.350 -0.000 0.000 0.267 266 T C 0.362 175.103 174.700 0.069 0.000 0.923 266 T CA 0.119 62.258 62.100 0.065 0.000 1.077 266 T CB 1.244 70.144 68.868 0.054 0.000 1.392 266 T HN 0.823 nan 8.240 nan 0.000 0.531 267 T N -0.560 114.058 114.554 0.106 0.000 2.929 267 T HA 0.383 4.733 4.350 -0.000 0.000 0.284 267 T C 1.325 175.961 174.700 -0.105 0.000 1.014 267 T CA -0.138 62.012 62.100 0.083 0.000 1.051 267 T CB 1.296 70.329 68.868 0.276 0.000 1.028 267 T HN 0.763 nan 8.240 nan 0.000 0.485 268 E N 1.123 121.120 120.200 -0.338 0.000 2.169 268 E HA -0.278 4.072 4.350 -0.000 0.000 0.202 268 E C 1.035 177.484 176.600 -0.252 0.000 1.016 268 E CA 1.638 57.807 56.400 -0.385 0.000 0.817 268 E CB -0.792 28.577 29.700 -0.553 0.000 0.736 268 E HN 0.728 nan 8.360 nan 0.000 0.462 269 F N 1.111 121.133 119.950 0.120 0.000 2.206 269 F HA -0.020 4.507 4.527 -0.001 0.000 0.298 269 F C 2.446 178.291 175.800 0.076 0.000 1.090 269 F CA 0.473 58.538 58.000 0.107 0.000 1.323 269 F CB -0.770 38.320 39.000 0.151 0.000 1.028 269 F HN -0.128 nan 8.300 nan 0.000 0.492 270 V N -0.134 119.916 119.914 0.227 0.000 2.515 270 V HA -0.214 3.905 4.120 -0.000 0.000 0.250 270 V C 2.326 178.467 176.094 0.077 0.000 1.058 270 V CA 1.185 63.569 62.300 0.140 0.000 1.064 270 V CB -0.577 31.318 31.823 0.120 0.000 0.675 270 V HN 0.241 nan 8.190 nan 0.000 0.461 271 L N 0.620 121.868 121.223 0.041 0.000 2.044 271 L HA -0.009 4.331 4.340 -0.000 0.000 0.205 271 L C 1.889 178.773 176.870 0.023 0.000 1.075 271 L CA 1.747 56.593 54.840 0.011 0.000 0.747 271 L CB -0.614 41.429 42.059 -0.027 0.000 0.903 271 L HN 0.331 nan 8.230 nan 0.000 0.435 272 N N -0.229 118.494 118.700 0.038 0.000 2.434 272 N HA -0.043 4.697 4.740 -0.000 0.000 0.196 272 N C -0.152 175.402 175.510 0.074 0.000 1.183 272 N CA 0.105 53.186 53.050 0.051 0.000 0.849 272 N CB -0.613 37.909 38.487 0.058 0.000 0.992 272 N HN 0.290 nan 8.380 nan 0.000 0.460 273 D N 1.308 121.756 120.400 0.079 0.000 2.434 273 D HA 0.040 4.680 4.640 -0.000 0.000 0.252 273 D C 1.242 177.572 176.300 0.049 0.000 1.185 273 D CA 0.185 54.229 54.000 0.074 0.000 0.886 273 D CB 0.911 41.753 40.800 0.070 0.000 1.148 273 D HN 0.240 nan 8.370 nan 0.000 0.483 274 K N 3.586 124.014 120.400 0.046 0.000 2.097 274 K HA -0.136 4.183 4.320 -0.000 0.000 0.206 274 K C 1.986 178.601 176.600 0.025 0.000 1.049 274 K CA 2.002 58.308 56.287 0.032 0.000 0.933 274 K CB -1.043 31.475 32.500 0.030 0.000 0.717 274 K HN 0.564 nan 8.250 nan 0.000 0.442 275 K N 0.806 121.225 120.400 0.031 0.000 2.546 275 K HA 0.443 4.763 4.320 -0.000 0.000 0.198 275 K C 0.725 177.340 176.600 0.024 0.000 1.028 275 K CA 0.429 56.732 56.287 0.027 0.000 1.150 275 K CB -0.634 31.890 32.500 0.041 0.000 0.876 275 K HN 1.013 nan 8.250 nan 0.000 0.508 276 G N -0.153 108.661 108.800 0.023 0.000 2.667 276 G HA2 0.432 4.392 3.960 -0.000 0.000 0.294 276 G HA3 0.432 4.392 3.960 -0.000 0.000 0.294 276 G C -2.192 172.718 174.900 0.017 0.000 1.467 276 G CA -0.228 44.885 45.100 0.021 0.000 0.852 276 G HN 0.079 nan 8.290 nan 0.000 0.521 277 D N 1.479 121.884 120.400 0.009 0.000 2.468 277 D HA 0.196 4.835 4.640 -0.000 0.000 0.272 277 D C 1.242 177.540 176.300 -0.004 0.000 1.221 277 D CA -0.642 53.360 54.000 0.003 0.000 0.860 277 D CB 1.179 41.980 40.800 0.002 0.000 1.190 277 D HN 0.196 nan 8.370 nan 0.000 0.509 278 L N 3.501 124.721 121.223 -0.004 0.000 2.012 278 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 278 L C 2.438 179.292 176.870 -0.027 0.000 1.073 278 L CA 2.906 57.736 54.840 -0.017 0.000 0.748 278 L CB -0.868 41.185 42.059 -0.010 0.000 0.891 278 L HN 0.336 nan 8.230 nan 0.000 0.431 279 K N -0.286 120.102 120.400 -0.021 0.000 2.077 279 K HA -0.211 4.109 4.320 -0.000 0.000 0.213 279 K C 2.098 178.684 176.600 -0.023 0.000 1.051 279 K CA 2.097 58.370 56.287 -0.023 0.000 0.929 279 K CB -2.317 30.173 32.500 -0.016 0.000 0.715 279 K HN 0.698 nan 8.250 nan 0.000 0.451 280 G N 0.780 109.569 108.800 -0.017 0.000 2.453 280 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.215 280 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.215 280 G C 1.834 176.722 174.900 -0.020 0.000 1.201 280 G CA 1.122 46.215 45.100 -0.011 0.000 0.784 280 G HN 0.551 nan 8.290 nan 0.000 0.545 281 I N 0.408 120.956 120.570 -0.037 0.000 2.118 281 I HA -0.216 3.954 4.170 -0.000 0.000 0.241 281 I C 2.823 178.871 176.117 -0.115 0.000 1.070 281 I CA 0.907 62.159 61.300 -0.080 0.000 1.327 281 I CB -0.617 37.320 38.000 -0.104 0.000 1.034 281 I HN 0.027 nan 8.210 nan 0.000 0.405 282 V N 1.199 121.056 119.914 -0.094 0.000 2.332 282 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 282 V C 3.075 179.131 176.094 -0.063 0.000 1.055 282 V CA 2.556 64.800 62.300 -0.094 0.000 1.038 282 V CB -1.255 30.523 31.823 -0.075 0.000 0.651 282 V HN 0.643 nan 8.190 nan 0.000 0.450 283 E N -0.656 119.522 120.200 -0.037 0.000 2.209 283 E HA -0.331 4.019 4.350 -0.000 0.000 0.196 283 E C 1.943 178.549 176.600 0.010 0.000 0.993 283 E CA 1.718 58.110 56.400 -0.013 0.000 0.819 283 E CB -0.586 29.111 29.700 -0.005 0.000 0.745 283 E HN 0.823 nan 8.360 nan 0.000 0.477 284 Q N -0.602 119.210 119.800 0.021 0.000 2.083 284 Q HA 0.046 4.386 4.340 -0.000 0.000 0.198 284 Q C 2.502 178.580 176.000 0.130 0.000 0.969 284 Q CA 1.448 57.311 55.803 0.100 0.000 0.838 284 Q CB -0.129 28.721 28.738 0.187 0.000 0.900 284 Q HN 0.641 nan 8.270 nan 0.000 0.436 285 I N -0.299 120.273 120.570 0.003 0.000 2.252 285 I HA -0.078 4.092 4.170 -0.000 0.000 0.245 285 I C 1.257 177.392 176.117 0.030 0.000 1.102 285 I CA 1.106 62.406 61.300 -0.000 0.000 1.385 285 I CB -0.235 37.670 38.000 -0.159 0.000 1.064 285 I HN 0.273 nan 8.210 nan 0.000 0.414 286 G N 0.346 109.148 108.800 0.003 0.000 2.351 286 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.279 286 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.279 286 G C -0.813 174.081 174.900 -0.010 0.000 1.297 286 G CA -0.370 44.734 45.100 0.005 0.000 0.886 286 G HN 0.012 nan 8.290 nan 0.000 0.493 287 N N -0.192 118.505 118.700 -0.006 0.000 2.375 287 N HA 0.270 5.010 4.740 -0.000 0.000 0.220 287 N C 0.639 176.134 175.510 -0.024 0.000 1.170 287 N CA 0.005 53.049 53.050 -0.010 0.000 0.833 287 N CB 0.115 38.604 38.487 0.002 0.000 1.069 287 N HN 0.447 nan 8.380 nan 0.000 0.479 288 V N 2.227 122.117 119.914 -0.041 0.000 2.694 288 V HA 0.075 4.194 4.120 -0.000 0.000 0.306 288 V C -1.774 174.258 176.094 -0.103 0.000 1.054 288 V CA -0.898 61.357 62.300 -0.074 0.000 1.161 288 V CB 0.512 32.285 31.823 -0.084 0.000 0.916 288 V HN 0.302 nan 8.190 nan 0.000 0.490 289 P HA 0.237 nan 4.420 nan 0.000 0.271 289 P C -0.934 176.253 177.300 -0.188 0.000 1.218 289 P CA -0.026 62.969 63.100 -0.176 0.000 0.780 289 P CB 0.590 32.124 31.700 -0.275 0.000 0.901 290 V N 4.150 123.989 119.914 -0.124 0.000 2.531 290 V HA 0.443 4.562 4.120 -0.000 0.000 0.301 290 V C -0.184 175.862 176.094 -0.080 0.000 1.034 290 V CA -0.464 61.774 62.300 -0.102 0.000 0.865 290 V CB 1.509 33.289 31.823 -0.071 0.000 0.995 290 V HN 0.332 nan 8.190 nan 0.000 0.424 291 L N 4.080 125.259 121.223 -0.073 0.000 2.410 291 L HA 0.932 5.271 4.340 -0.000 0.000 0.270 291 L C -0.218 176.622 176.870 -0.049 0.000 0.983 291 L CA -0.636 54.173 54.840 -0.051 0.000 0.822 291 L CB 2.134 44.176 42.059 -0.028 0.000 1.285 291 L HN 0.718 nan 8.230 nan 0.000 0.409 292 A N 1.638 124.416 122.820 -0.071 0.000 2.371 292 A HA 0.815 5.135 4.320 -0.000 0.000 0.311 292 A C -0.293 177.191 177.584 -0.168 0.000 1.068 292 A CA -0.546 51.433 52.037 -0.096 0.000 0.744 292 A CB 1.617 20.556 19.000 -0.101 0.000 1.239 292 A HN 0.660 nan 8.150 nan 0.000 0.435 293 S N 1.522 117.091 115.700 -0.217 0.000 2.586 293 S HA 0.600 5.069 4.470 -0.000 0.000 0.274 293 S C -0.351 173.870 174.600 -0.632 0.000 1.281 293 S CA -0.609 57.326 58.200 -0.442 0.000 1.035 293 S CB 1.039 63.895 63.200 -0.573 0.000 0.962 293 S HN 0.594 nan 8.310 nan 0.000 0.512 294 K N 0.666 120.630 120.400 -0.727 0.000 2.323 294 K HA 0.471 4.790 4.320 -0.000 0.000 0.259 294 K C -0.957 175.135 176.600 -0.847 0.000 0.947 294 K CA -0.415 55.435 56.287 -0.728 0.000 0.819 294 K CB 0.958 33.078 32.500 -0.634 0.000 1.109 294 K HN 0.663 nan 8.250 nan 0.000 0.429 295 F N 0.847 120.460 119.950 -0.562 0.000 2.724 295 F HA 0.152 4.678 4.527 -0.001 0.000 0.306 295 F C -0.349 175.195 175.800 -0.426 0.000 1.100 295 F CA -0.526 57.086 58.000 -0.646 0.000 1.255 295 F CB 0.178 38.381 39.000 -1.329 0.000 1.072 295 F HN 0.532 nan 8.300 nan 0.000 0.589 296 Y N -1.044 119.187 120.300 -0.115 0.000 3.168 296 Y HA -0.289 4.261 4.550 -0.000 0.000 0.207 296 Y C 0.879 176.864 175.900 0.142 0.000 1.280 296 Y CA -0.523 57.582 58.100 0.009 0.000 1.235 296 Y CB -2.753 35.696 38.460 -0.018 0.000 1.370 296 Y HN 0.061 nan 8.280 nan 0.000 0.537 297 F N -0.072 120.022 119.950 0.241 0.000 2.661 297 F HA -0.021 4.506 4.527 -0.000 0.000 0.298 297 F C 1.815 177.694 175.800 0.131 0.000 1.137 297 F CA 1.223 59.326 58.000 0.171 0.000 1.454 297 F CB -0.169 38.919 39.000 0.147 0.000 1.103 297 F HN 0.251 nan 8.300 nan 0.000 0.577 298 E N 0.238 120.631 120.200 0.321 0.000 2.150 298 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 298 E C 2.185 178.887 176.600 0.170 0.000 0.985 298 E CA 1.483 58.006 56.400 0.205 0.000 0.814 298 E CB -0.817 28.987 29.700 0.173 0.000 0.752 298 E HN 0.339 nan 8.360 nan 0.000 0.466 299 K N 1.211 121.731 120.400 0.200 0.000 2.504 299 K HA 0.336 4.656 4.320 -0.000 0.000 0.195 299 K C 1.112 177.786 176.600 0.122 0.000 1.036 299 K CA 0.838 57.212 56.287 0.145 0.000 0.984 299 K CB -0.838 31.747 32.500 0.142 0.000 0.788 299 K HN 0.312 nan 8.250 nan 0.000 0.488 300 A N 0.370 123.277 122.820 0.144 0.000 2.406 300 A HA 0.499 4.819 4.320 -0.000 0.000 0.243 300 A C 1.939 179.534 177.584 0.018 0.000 1.082 300 A CA 0.433 52.520 52.037 0.083 0.000 0.786 300 A CB 0.264 19.293 19.000 0.049 0.000 1.029 300 A HN 0.623 nan 8.150 nan 0.000 0.495 301 K N 1.366 121.755 120.400 -0.020 0.000 2.025 301 K HA 0.089 4.409 4.320 -0.000 0.000 0.207 301 K C 0.595 177.158 176.600 -0.061 0.000 1.049 301 K CA 1.551 57.816 56.287 -0.036 0.000 0.933 301 K CB -0.843 31.629 32.500 -0.046 0.000 0.714 301 K HN 0.648 nan 8.250 nan 0.000 0.438 302 I N 0.698 121.192 120.570 -0.127 0.000 2.581 302 I HA 0.297 4.467 4.170 -0.000 0.000 0.288 302 I C 1.980 178.033 176.117 -0.106 0.000 1.047 302 I CA 0.438 61.644 61.300 -0.157 0.000 1.374 302 I CB 1.469 39.247 38.000 -0.371 0.000 1.423 302 I HN 0.529 nan 8.210 nan 0.000 0.549 303 E N 3.852 124.017 120.200 -0.057 0.000 2.204 303 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 303 E C 2.029 178.610 176.600 -0.032 0.000 0.989 303 E CA 1.109 57.493 56.400 -0.027 0.000 0.824 303 E CB -0.969 28.728 29.700 -0.004 0.000 0.756 303 E HN 0.952 nan 8.360 nan 0.000 0.477 304 G N 0.142 108.920 108.800 -0.036 0.000 2.408 304 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.217 304 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.217 304 G C 1.821 176.684 174.900 -0.062 0.000 1.150 304 G CA 0.939 46.037 45.100 -0.004 0.000 0.776 304 G HN 0.435 nan 8.290 nan 0.000 0.542 305 L N 0.816 121.920 121.223 -0.199 0.000 2.049 305 L HA 0.195 4.535 4.340 -0.000 0.000 0.203 305 L C 2.235 178.990 176.870 -0.192 0.000 1.074 305 L CA 0.986 55.592 54.840 -0.389 0.000 0.749 305 L CB -0.390 41.349 42.059 -0.532 0.000 0.907 305 L HN 0.239 nan 8.230 nan 0.000 0.439 306 K N 0.754 121.120 120.400 -0.058 0.000 2.379 306 K HA 0.155 4.475 4.320 -0.000 0.000 0.284 306 K C 0.412 177.028 176.600 0.026 0.000 1.044 306 K CA 0.537 56.852 56.287 0.046 0.000 0.974 306 K CB -0.609 31.919 32.500 0.047 0.000 0.962 306 K HN 0.583 nan 8.250 nan 0.000 0.474 307 N N -0.547 118.184 118.700 0.052 0.000 2.952 307 N HA -0.245 4.495 4.740 -0.000 0.000 0.245 307 N C 0.546 176.038 175.510 -0.029 0.000 1.029 307 N CA 0.990 54.046 53.050 0.010 0.000 0.870 307 N CB -1.893 36.591 38.487 -0.005 0.000 1.121 307 N HN 0.813 nan 8.380 nan 0.000 0.559 308 Y N 1.076 121.276 120.300 -0.167 0.000 2.314 308 Y HA -0.137 4.413 4.550 -0.000 0.000 0.293 308 Y C 2.616 178.285 175.900 -0.385 0.000 1.129 308 Y CA 1.870 59.808 58.100 -0.271 0.000 1.201 308 Y CB -0.171 38.075 38.460 -0.356 0.000 0.999 308 Y HN 0.550 nan 8.280 nan 0.000 0.541 309 C N 1.667 120.841 119.300 -0.211 0.000 2.435 309 C HA 0.145 4.605 4.460 -0.000 0.000 0.279 309 C C 1.611 176.481 174.990 -0.201 0.000 1.321 309 C CA 0.703 59.502 59.018 -0.365 0.000 1.752 309 C CB -2.029 25.687 27.740 -0.040 0.000 1.959 309 C HN 0.478 nan 8.230 nan 0.000 0.500 310 K N 0.686 121.011 120.400 -0.124 0.000 2.355 310 K HA 0.520 4.840 4.320 -0.000 0.000 0.270 310 K C 1.032 177.557 176.600 -0.124 0.000 1.003 310 K CA 0.847 57.084 56.287 -0.083 0.000 0.957 310 K CB -0.774 31.698 32.500 -0.046 0.000 0.939 310 K HN 2.171 nan 8.250 nan 0.000 0.482 311 G N 0.170 108.919 108.800 -0.084 0.000 2.578 311 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.232 311 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.232 311 G C 0.621 175.469 174.900 -0.085 0.000 1.176 311 G CA 0.839 45.888 45.100 -0.085 0.000 0.968 311 G HN 2.154 nan 8.290 nan 0.000 0.583 312 S N -0.286 115.351 115.700 -0.104 0.000 2.573 312 S HA 0.620 5.090 4.470 -0.000 0.000 0.277 312 S C 0.816 175.348 174.600 -0.114 0.000 1.346 312 S CA 0.517 58.663 58.200 -0.089 0.000 1.034 312 S CB 0.993 64.138 63.200 -0.090 0.000 0.879 312 S HN 2.255 nan 8.310 nan 0.000 0.528 313 V N 0.619 120.505 119.914 -0.047 0.000 2.479 313 V HA 0.596 4.715 4.120 -0.000 0.000 0.281 313 V C 0.806 176.894 176.094 -0.011 0.000 1.031 313 V CA -0.036 62.264 62.300 0.001 0.000 1.038 313 V CB -0.893 30.971 31.823 0.069 0.000 0.981 313 V HN 1.255 nan 8.190 nan 0.000 0.478 314 K N 4.963 125.345 120.400 -0.030 0.000 2.257 314 K HA 0.679 4.999 4.320 -0.000 0.000 0.270 314 K C -0.201 176.524 176.600 0.208 0.000 1.098 314 K CA -0.499 55.767 56.287 -0.034 0.000 0.943 314 K CB 0.650 32.894 32.500 -0.428 0.000 1.316 314 K HN 0.912 nan 8.250 nan 0.000 0.447 315 E N -0.003 120.286 120.200 0.149 0.000 2.445 315 E HA 0.854 5.204 4.350 -0.000 0.000 0.273 315 E C -0.182 176.494 176.600 0.125 0.000 0.961 315 E CA -0.078 56.425 56.400 0.171 0.000 0.807 315 E CB 2.302 32.094 29.700 0.153 0.000 1.362 315 E HN 1.018 nan 8.360 nan 0.000 0.453 316 G N -1.084 107.795 108.800 0.132 0.000 2.326 316 G HA2 0.114 4.074 3.960 -0.000 0.000 0.413 316 G HA3 0.114 4.074 3.960 -0.000 0.000 0.413 316 G C -0.319 174.663 174.900 0.138 0.000 1.444 316 G CA -0.295 44.872 45.100 0.112 0.000 1.002 316 G HN 0.924 nan 8.290 nan 0.000 0.649 317 V N -0.798 119.202 119.914 0.144 0.000 4.935 317 V HA -0.047 4.072 4.120 -0.000 0.000 0.273 317 V C 2.431 178.721 176.094 0.326 0.000 0.517 317 V CA 2.481 64.908 62.300 0.210 0.000 0.745 317 V CB -1.770 30.149 31.823 0.160 0.000 0.647 317 V HN 3.124 nan 8.190 nan 0.000 1.220 318 G N -0.990 107.988 108.800 0.297 0.000 2.200 318 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.267 318 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.267 318 G C 1.179 176.197 174.900 0.196 0.000 0.993 318 G CA 1.243 46.544 45.100 0.334 0.000 0.701 318 G HN 2.168 nan 8.290 nan 0.000 0.524 319 A N -0.069 122.847 122.820 0.160 0.000 1.940 319 A HA 0.195 4.515 4.320 -0.000 0.000 0.219 319 A C 2.822 180.529 177.584 0.206 0.000 1.176 319 A CA 2.275 54.394 52.037 0.137 0.000 0.631 319 A CB -0.994 18.093 19.000 0.145 0.000 0.814 319 A HN 1.592 nan 8.150 nan 0.000 0.446 320 G N -0.811 108.119 108.800 0.218 0.000 2.446 320 G HA2 0.020 3.979 3.960 -0.000 0.000 0.217 320 G HA3 0.020 3.979 3.960 -0.000 0.000 0.217 320 G C 1.498 176.490 174.900 0.153 0.000 1.168 320 G CA 1.326 46.564 45.100 0.229 0.000 0.771 320 G HN 0.716 nan 8.290 nan 0.000 0.551 321 G N 0.504 109.388 108.800 0.139 0.000 2.395 321 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.214 321 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.214 321 G C 1.738 176.719 174.900 0.135 0.000 1.177 321 G CA 0.520 45.697 45.100 0.127 0.000 0.794 321 G HN 0.395 nan 8.290 nan 0.000 0.532 322 I N 1.154 121.783 120.570 0.100 0.000 2.530 322 I HA -0.131 4.039 4.170 -0.000 0.000 0.257 322 I C 2.856 179.025 176.117 0.086 0.000 1.179 322 I CA 1.091 62.413 61.300 0.037 0.000 1.440 322 I CB 0.124 37.968 38.000 -0.261 0.000 1.087 322 I HN 0.228 nan 8.210 nan 0.000 0.440 323 A N -0.380 122.488 122.820 0.079 0.000 1.930 323 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 323 A C 2.260 179.814 177.584 -0.049 0.000 1.176 323 A CA 1.248 53.302 52.037 0.028 0.000 0.632 323 A CB -0.771 18.275 19.000 0.077 0.000 0.819 323 A HN 0.276 nan 8.150 nan 0.000 0.445 324 V N -0.959 118.947 119.914 -0.014 0.000 2.255 324 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 324 V C 2.346 178.445 176.094 0.009 0.000 1.051 324 V CA 2.321 64.608 62.300 -0.022 0.000 1.018 324 V CB -1.071 30.770 31.823 0.031 0.000 0.641 324 V HN 0.725 nan 8.190 nan 0.000 0.445 325 Y N 1.525 121.824 120.300 -0.003 0.000 2.081 325 Y HA -0.317 4.233 4.550 -0.000 0.000 0.280 325 Y C 2.730 178.613 175.900 -0.028 0.000 1.163 325 Y CA 2.231 60.331 58.100 0.001 0.000 1.135 325 Y CB -0.509 37.959 38.460 0.013 0.000 0.970 325 Y HN 0.237 nan 8.280 nan 0.000 0.498 326 S N 0.320 115.962 115.700 -0.097 0.000 2.383 326 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 326 S C 2.053 176.515 174.600 -0.230 0.000 1.026 326 S CA 1.526 59.613 58.200 -0.188 0.000 0.981 326 S CB -0.402 62.787 63.200 -0.018 0.000 0.818 326 S HN 0.499 nan 8.310 nan 0.000 0.472 327 I N 0.998 121.459 120.570 -0.183 0.000 2.286 327 I HA -0.092 4.077 4.170 -0.000 0.000 0.245 327 I C 2.103 178.116 176.117 -0.174 0.000 1.104 327 I CA 0.714 61.913 61.300 -0.169 0.000 1.397 327 I CB -0.371 37.521 38.000 -0.180 0.000 1.072 327 I HN 0.120 nan 8.210 nan 0.000 0.417 328 V N 1.017 120.817 119.914 -0.190 0.000 2.392 328 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 328 V C 1.465 177.430 176.094 -0.216 0.000 1.059 328 V CA 1.635 63.832 62.300 -0.173 0.000 1.051 328 V CB -0.714 31.022 31.823 -0.145 0.000 0.658 328 V HN 0.480 nan 8.190 nan 0.000 0.455 329 N N 0.261 118.758 118.700 -0.337 0.000 2.375 329 N HA 0.023 4.763 4.740 -0.000 0.000 0.220 329 N C -0.289 175.102 175.510 -0.199 0.000 1.170 329 N CA 0.334 53.197 53.050 -0.311 0.000 0.833 329 N CB 0.277 38.451 38.487 -0.521 0.000 1.069 329 N HN 0.431 nan 8.380 nan 0.000 0.479 330 D N 0.084 120.390 120.400 -0.157 0.000 3.129 330 D HA -0.136 4.504 4.640 -0.000 0.000 0.212 330 D C -0.538 175.705 176.300 -0.094 0.000 1.080 330 D CA 0.308 54.243 54.000 -0.108 0.000 0.914 330 D CB -1.259 39.489 40.800 -0.088 0.000 1.083 330 D HN 0.220 nan 8.370 nan 0.000 0.439 331 L N 0.727 121.885 121.223 -0.108 0.000 2.275 331 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 331 L C 0.390 177.217 176.870 -0.071 0.000 1.046 331 L CA -0.289 54.502 54.840 -0.081 0.000 0.805 331 L CB 0.825 42.834 42.059 -0.083 0.000 1.193 331 L HN 0.092 nan 8.230 nan 0.000 0.426 332 E N 6.179 126.349 120.200 -0.050 0.000 2.180 332 E HA 0.306 4.656 4.350 -0.000 0.000 0.283 332 E C -2.189 174.396 176.600 -0.024 0.000 1.061 332 E CA -1.612 54.761 56.400 -0.045 0.000 0.861 332 E CB -0.039 29.637 29.700 -0.040 0.000 1.056 332 E HN 0.740 nan 8.360 nan 0.000 0.407 333 P HA -0.262 nan 4.420 nan 0.000 0.218 333 P C 1.528 178.862 177.300 0.056 0.000 1.152 333 P CA 2.218 65.316 63.100 -0.003 0.000 0.857 333 P CB 0.195 31.903 31.700 0.014 0.000 0.787 334 T N -0.828 113.751 114.554 0.041 0.000 2.822 334 T HA -0.173 4.177 4.350 -0.000 0.000 0.270 334 T C 1.582 176.335 174.700 0.089 0.000 1.064 334 T CA 1.256 63.396 62.100 0.066 0.000 1.131 334 T CB -0.464 68.418 68.868 0.023 0.000 0.858 334 T HN 0.323 nan 8.240 nan 0.000 0.483 335 K N 0.584 121.024 120.400 0.067 0.000 2.057 335 K HA 0.082 4.401 4.320 -0.000 0.000 0.206 335 K C 2.282 178.965 176.600 0.139 0.000 1.050 335 K CA 0.972 57.309 56.287 0.083 0.000 0.935 335 K CB -0.319 32.207 32.500 0.043 0.000 0.715 335 K HN 0.345 nan 8.250 nan 0.000 0.439 336 I N 0.809 121.456 120.570 0.130 0.000 2.163 336 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 336 I C 2.753 179.049 176.117 0.297 0.000 1.085 336 I CA 1.239 62.651 61.300 0.187 0.000 1.347 336 I CB -0.217 37.910 38.000 0.213 0.000 1.044 336 I HN 0.172 nan 8.210 nan 0.000 0.408 337 R N 1.204 121.882 120.500 0.298 0.000 2.075 337 R HA -0.180 4.160 4.340 -0.000 0.000 0.232 337 R C 2.090 178.517 176.300 0.212 0.000 1.126 337 R CA 1.591 57.904 56.100 0.355 0.000 0.963 337 R CB -0.110 30.425 30.300 0.391 0.000 0.858 337 R HN 0.339 nan 8.270 nan 0.000 0.435 338 E N -0.483 119.816 120.200 0.164 0.000 2.204 338 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 338 E C 1.571 178.233 176.600 0.104 0.000 0.990 338 E CA 1.210 57.670 56.400 0.101 0.000 0.821 338 E CB -0.141 29.605 29.700 0.077 0.000 0.750 338 E HN 0.332 nan 8.360 nan 0.000 0.477 339 F N 0.876 120.835 119.950 0.014 0.000 2.113 339 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 339 F C 1.906 177.646 175.800 -0.099 0.000 1.103 339 F CA 1.262 59.239 58.000 -0.037 0.000 1.248 339 F CB -0.002 38.997 39.000 -0.001 0.000 0.999 339 F HN -0.099 nan 8.300 nan 0.000 0.475 340 I N 0.377 121.082 120.570 0.226 0.000 2.226 340 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 340 I C 2.276 178.431 176.117 0.064 0.000 1.100 340 I CA 1.543 62.952 61.300 0.181 0.000 1.374 340 I CB -0.625 37.593 38.000 0.365 0.000 1.057 340 I HN 0.186 nan 8.210 nan 0.000 0.413 341 E N 0.923 121.131 120.200 0.015 0.000 2.021 341 E HA -0.250 4.100 4.350 -0.000 0.000 0.200 341 E C 1.901 178.474 176.600 -0.045 0.000 1.015 341 E CA 1.657 58.032 56.400 -0.041 0.000 0.824 341 E CB -0.233 29.423 29.700 -0.073 0.000 0.762 341 E HN 0.479 nan 8.360 nan 0.000 0.454 342 N N 0.492 119.108 118.700 -0.140 0.000 2.289 342 N HA -0.140 4.600 4.740 -0.000 0.000 0.184 342 N C 1.558 176.886 175.510 -0.304 0.000 1.016 342 N CA 1.046 53.981 53.050 -0.191 0.000 0.872 342 N CB -0.032 38.326 38.487 -0.215 0.000 0.973 342 N HN -0.002 nan 8.380 nan 0.000 0.433 343 K N -0.374 119.708 120.400 -0.530 0.000 2.214 343 K HA 0.205 4.524 4.320 -0.000 0.000 0.201 343 K C 0.381 176.604 176.600 -0.628 0.000 1.049 343 K CA 0.552 56.326 56.287 -0.856 0.000 0.978 343 K CB 0.164 31.639 32.500 -1.708 0.000 0.842 343 K HN 0.012 nan 8.250 nan 0.000 0.474 344 F N -0.565 119.388 119.950 0.005 0.000 2.791 344 F HA 0.387 4.914 4.527 -0.000 0.000 0.308 344 F C -0.571 175.115 175.800 -0.190 0.000 1.138 344 F CA -0.804 57.164 58.000 -0.053 0.000 1.294 344 F CB 0.042 39.024 39.000 -0.029 0.000 0.975 344 F HN -0.162 nan 8.300 nan 0.000 0.512 345 Y N 0.000 120.319 120.300 0.032 0.000 2.660 345 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 345 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 345 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 345 Y HN 0.000 nan 8.280 nan 0.000 0.758