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 1tb3_1_E DATA FIRST_RESID 1 DATA SEQUENCE PLVCLADFKA HAQKQLSKTS WDFIEGEADD GITYSENIAA FKRIRLRPRY DATA SEQUENCE LRDMSKVDTR TTIQGQEISA PICISPTAFH SIAWPDGEKS TARAAQEANI DATA SEQUENCE CYVISSYASY SLEDIVAAAP EGFRWFQLYM KSDWDFNKQM VQRAEALGFK DATA SEQUENCE ALVITIDTPV LGNRRRDKRN QLNLEAXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XASFCWNDLS LLQSITRLPI ILKGILTKED AELAMKHNVQ GIVVSNHGGR DATA SEQUENCE QLDEVSASID ALREVVAAVK GKIEVYMDGG VRTGTDVLKA LALGARCIFL DATA SEQUENCE GRPILWGLAC KGEDGVKEVL DILTAELHRC MTLSGCQSVA EISPDLIQF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.202 177.300 -0.163 0.000 1.155 1 P CA 0.000 63.025 63.100 -0.125 0.000 0.800 1 P CB 0.000 31.649 31.700 -0.084 0.000 0.726 2 L N 1.462 122.538 121.223 -0.245 0.000 2.268 2 L HA 0.373 4.714 4.340 0.002 0.000 0.289 2 L C 1.458 178.279 176.870 -0.082 0.000 1.064 2 L CA -0.515 54.134 54.840 -0.317 0.000 0.824 2 L CB 1.328 42.874 42.059 -0.856 0.000 1.202 2 L HN 0.368 nan 8.230 nan 0.000 0.433 3 V N -0.359 119.547 119.914 -0.013 0.000 3.578 3 V HA 0.213 4.334 4.120 0.002 0.000 0.290 3 V C 0.443 176.595 176.094 0.098 0.000 1.376 3 V CA -0.104 62.224 62.300 0.048 0.000 1.083 3 V CB -0.072 31.758 31.823 0.012 0.000 0.911 3 V HN 0.871 nan 8.190 nan 0.000 0.433 4 C N -2.976 116.416 119.300 0.155 0.000 3.321 4 C HA 0.692 5.153 4.460 0.002 0.000 0.329 4 C C 0.890 176.055 174.990 0.292 0.000 1.394 4 C CA -0.618 58.499 59.018 0.165 0.000 1.291 4 C CB 0.965 28.760 27.740 0.092 0.000 1.606 4 C HN 0.162 nan 8.230 nan 0.000 0.463 5 L N 1.864 123.230 121.223 0.237 0.000 2.083 5 L HA 0.030 4.371 4.340 0.002 0.000 0.209 5 L C 2.867 179.940 176.870 0.339 0.000 1.083 5 L CA 2.716 57.761 54.840 0.341 0.000 0.752 5 L CB -1.092 41.133 42.059 0.277 0.000 0.899 5 L HN 0.966 nan 8.230 nan 0.000 0.433 6 A N -0.641 122.287 122.820 0.179 0.000 1.940 6 A HA -0.241 4.080 4.320 0.002 0.000 0.219 6 A C 2.009 179.582 177.584 -0.019 0.000 1.176 6 A CA 1.998 54.059 52.037 0.040 0.000 0.631 6 A CB -0.628 18.392 19.000 0.035 0.000 0.814 6 A HN 0.403 nan 8.150 nan 0.000 0.446 7 D N -0.965 119.461 120.400 0.043 0.000 2.144 7 D HA -0.094 4.547 4.640 0.002 0.000 0.199 7 D C 1.470 177.717 176.300 -0.089 0.000 0.984 7 D CA 0.992 54.963 54.000 -0.048 0.000 0.834 7 D CB -0.420 40.327 40.800 -0.089 0.000 0.955 7 D HN 0.505 nan 8.370 nan 0.000 0.465 8 F N 1.104 121.047 119.950 -0.012 0.000 2.234 8 F HA -0.037 4.491 4.527 0.001 0.000 0.299 8 F C 2.319 178.052 175.800 -0.112 0.000 1.087 8 F CA 0.813 58.843 58.000 0.050 0.000 1.340 8 F CB -0.044 39.080 39.000 0.207 0.000 1.031 8 F HN -0.134 nan 8.300 nan 0.000 0.500 9 K N 0.531 120.731 120.400 -0.334 0.000 2.025 9 K HA -0.125 4.196 4.320 0.002 0.000 0.207 9 K C 2.309 178.623 176.600 -0.475 0.000 1.049 9 K CA 1.201 56.855 56.287 -1.054 0.000 0.933 9 K CB -0.314 31.286 32.500 -1.500 0.000 0.714 9 K HN 0.169 nan 8.250 nan 0.000 0.438 10 A N 1.120 123.757 122.820 -0.306 0.000 1.902 10 A HA -0.224 4.097 4.320 0.002 0.000 0.217 10 A C 2.194 179.624 177.584 -0.256 0.000 1.181 10 A CA 1.647 53.530 52.037 -0.256 0.000 0.623 10 A CB -0.940 17.966 19.000 -0.157 0.000 0.818 10 A HN 0.537 nan 8.150 nan 0.000 0.443 11 H N -0.272 118.648 119.070 -0.250 0.000 2.395 11 H HA 0.046 4.603 4.556 0.001 0.000 0.299 11 H C 2.347 177.575 175.328 -0.166 0.000 1.070 11 H CA 1.365 57.290 56.048 -0.205 0.000 1.356 11 H CB -0.137 29.498 29.762 -0.212 0.000 1.401 11 H HN 0.416 nan 8.280 nan 0.000 0.524 12 A N 1.068 123.881 122.820 -0.011 0.000 1.917 12 A HA -0.279 4.042 4.320 0.002 0.000 0.219 12 A C 2.447 179.958 177.584 -0.122 0.000 1.182 12 A CA 2.023 54.123 52.037 0.105 0.000 0.633 12 A CB -0.881 18.340 19.000 0.367 0.000 0.819 12 A HN 0.633 nan 8.150 nan 0.000 0.448 13 Q N -0.009 119.402 119.800 -0.649 0.000 2.077 13 Q HA -0.273 4.068 4.340 0.002 0.000 0.206 13 Q C 1.944 177.632 176.000 -0.521 0.000 0.989 13 Q CA 2.421 57.556 55.803 -1.115 0.000 0.853 13 Q CB -0.217 27.574 28.738 -1.578 0.000 0.907 13 Q HN 0.710 nan 8.270 nan 0.000 0.418 14 K N -0.280 119.860 120.400 -0.434 0.000 2.063 14 K HA -0.191 4.130 4.320 0.002 0.000 0.208 14 K C 2.042 178.526 176.600 -0.193 0.000 1.048 14 K CA 1.486 57.585 56.287 -0.312 0.000 0.928 14 K CB -0.064 32.215 32.500 -0.369 0.000 0.713 14 K HN 0.174 nan 8.250 nan 0.000 0.442 15 Q N 0.308 120.016 119.800 -0.153 0.000 2.482 15 Q HA 0.151 4.492 4.340 0.002 0.000 0.209 15 Q C -0.236 175.800 176.000 0.059 0.000 0.961 15 Q CA 0.585 56.378 55.803 -0.016 0.000 0.945 15 Q CB 0.113 28.896 28.738 0.076 0.000 1.012 15 Q HN 0.213 nan 8.270 nan 0.000 0.515 16 L N -0.340 120.917 121.223 0.056 0.000 2.370 16 L HA 0.480 4.821 4.340 0.002 0.000 0.266 16 L C -0.003 176.932 176.870 0.108 0.000 1.002 16 L CA -1.151 53.772 54.840 0.139 0.000 0.818 16 L CB 2.006 44.237 42.059 0.286 0.000 1.325 16 L HN -0.095 nan 8.230 nan 0.000 0.418 17 S N 0.133 115.905 115.700 0.120 0.000 2.572 17 S HA 0.073 4.544 4.470 0.002 0.000 0.279 17 S C 0.881 175.576 174.600 0.158 0.000 1.341 17 S CA -0.518 57.740 58.200 0.097 0.000 1.043 17 S CB 1.300 64.545 63.200 0.075 0.000 0.887 17 S HN 0.784 nan 8.310 nan 0.000 0.516 18 K N 1.405 121.881 120.400 0.127 0.000 2.113 18 K HA -0.180 4.141 4.320 0.002 0.000 0.208 18 K C 1.784 178.507 176.600 0.205 0.000 1.047 18 K CA 1.993 58.388 56.287 0.181 0.000 0.928 18 K CB -0.927 31.641 32.500 0.114 0.000 0.716 18 K HN 0.793 nan 8.250 nan 0.000 0.446 19 T N 0.162 114.800 114.554 0.140 0.000 2.684 19 T HA -0.119 4.232 4.350 0.002 0.000 0.267 19 T C 2.005 176.808 174.700 0.172 0.000 1.036 19 T CA 1.857 64.028 62.100 0.119 0.000 1.148 19 T CB -0.241 68.663 68.868 0.060 0.000 0.863 19 T HN 0.235 nan 8.240 nan 0.000 0.436 20 S N -0.182 115.637 115.700 0.199 0.000 2.406 20 S HA -0.021 4.450 4.470 0.002 0.000 0.228 20 S C 1.574 176.386 174.600 0.353 0.000 1.020 20 S CA 0.409 58.769 58.200 0.266 0.000 0.965 20 S CB -0.304 63.037 63.200 0.235 0.000 0.798 20 S HN 0.630 nan 8.310 nan 0.000 0.488 21 W N 2.601 123.999 121.300 0.163 0.000 2.381 21 W HA -0.130 4.531 4.660 0.001 0.000 0.301 21 W C 0.866 177.467 176.519 0.137 0.000 1.205 21 W CA 1.153 58.589 57.345 0.152 0.000 1.285 21 W CB -0.259 29.259 29.460 0.097 0.000 1.133 21 W HN 0.247 nan 8.180 nan 0.000 0.521 22 D N 0.109 120.575 120.400 0.109 0.000 2.178 22 D HA -0.182 4.459 4.640 0.002 0.000 0.201 22 D C 1.762 178.040 176.300 -0.036 0.000 0.980 22 D CA 1.316 55.308 54.000 -0.013 0.000 0.842 22 D CB -0.897 39.959 40.800 0.093 0.000 0.948 22 D HN 0.237 nan 8.370 nan 0.000 0.472 23 F N 0.820 120.736 119.950 -0.055 0.000 2.259 23 F HA 0.002 4.530 4.527 0.001 0.000 0.298 23 F C 1.978 177.744 175.800 -0.056 0.000 1.088 23 F CA 0.858 58.840 58.000 -0.029 0.000 1.358 23 F CB 0.033 39.049 39.000 0.026 0.000 1.040 23 F HN -0.153 nan 8.300 nan 0.000 0.505 24 I N -0.043 120.374 120.570 -0.255 0.000 2.761 24 I HA -0.135 4.036 4.170 0.002 0.000 0.261 24 I C 2.066 177.933 176.117 -0.416 0.000 1.198 24 I CA 0.580 61.667 61.300 -0.355 0.000 1.482 24 I CB -0.353 37.559 38.000 -0.146 0.000 1.100 24 I HN 0.176 nan 8.210 nan 0.000 0.445 25 E N 1.056 120.949 120.200 -0.512 0.000 2.024 25 E HA -0.019 4.332 4.350 0.002 0.000 0.190 25 E C 1.577 177.919 176.600 -0.430 0.000 0.974 25 E CA 0.956 57.048 56.400 -0.513 0.000 0.810 25 E CB -0.505 28.843 29.700 -0.586 0.000 0.775 25 E HN 0.381 nan 8.360 nan 0.000 0.453 26 G N 4.368 112.964 108.800 -0.339 0.000 2.441 26 G HA2 -0.279 3.682 3.960 0.002 0.000 0.298 26 G HA3 -0.279 3.682 3.960 0.002 0.000 0.298 26 G C 0.138 174.918 174.900 -0.200 0.000 0.949 26 G CA 0.833 45.794 45.100 -0.232 0.000 1.072 26 G HN 0.249 nan 8.290 nan 0.000 0.512 27 E N -0.284 119.750 120.200 -0.276 0.000 2.384 27 E HA 0.503 4.854 4.350 0.002 0.000 0.266 27 E C 0.428 176.982 176.600 -0.077 0.000 1.012 27 E CA 0.058 56.347 56.400 -0.185 0.000 0.901 27 E CB 1.021 30.570 29.700 -0.252 0.000 0.967 27 E HN 0.883 nan 8.360 nan 0.000 0.435 28 A N 4.027 126.834 122.820 -0.023 0.000 2.354 28 A HA 0.271 4.592 4.320 0.002 0.000 0.269 28 A C 0.405 177.989 177.584 0.000 0.000 1.109 28 A CA 0.032 52.062 52.037 -0.012 0.000 0.800 28 A CB 0.112 19.110 19.000 -0.005 0.000 1.045 28 A HN 0.840 nan 8.150 nan 0.000 0.489 29 D N 0.951 121.350 120.400 -0.003 0.000 3.740 29 D HA -0.219 4.422 4.640 0.002 0.000 0.147 29 D C 0.080 176.386 176.300 0.010 0.000 0.885 29 D CA 1.841 55.844 54.000 0.004 0.000 1.051 29 D CB -0.691 40.114 40.800 0.008 0.000 0.480 29 D HN 0.674 nan 8.370 nan 0.000 0.469 30 D N 1.398 121.810 120.400 0.019 0.000 2.378 30 D HA 0.224 4.865 4.640 0.002 0.000 0.227 30 D C 1.369 177.692 176.300 0.038 0.000 1.012 30 D CA 1.500 55.515 54.000 0.026 0.000 0.905 30 D CB -0.309 40.508 40.800 0.028 0.000 0.895 30 D HN 0.684 nan 8.370 nan 0.000 0.532 31 G N 1.254 110.078 108.800 0.041 0.000 2.273 31 G HA2 -0.281 3.679 3.960 0.002 0.000 0.280 31 G HA3 -0.281 3.679 3.960 0.002 0.000 0.280 31 G C 1.047 176.016 174.900 0.115 0.000 1.047 31 G CA 0.188 45.331 45.100 0.071 0.000 0.869 31 G HN 0.266 nan 8.290 nan 0.000 0.502 32 I N 0.377 121.000 120.570 0.089 0.000 2.233 32 I HA -0.071 4.100 4.170 0.002 0.000 0.243 32 I C 2.745 178.919 176.117 0.095 0.000 1.093 32 I CA 2.217 63.567 61.300 0.084 0.000 1.380 32 I CB -1.637 36.397 38.000 0.056 0.000 1.067 32 I HN 0.250 nan 8.210 nan 0.000 0.413 33 T N 0.491 115.103 114.554 0.097 0.000 2.867 33 T HA -0.206 4.145 4.350 0.002 0.000 0.268 33 T C 1.842 176.612 174.700 0.117 0.000 1.057 33 T CA 1.056 63.209 62.100 0.089 0.000 1.136 33 T CB -0.515 68.400 68.868 0.080 0.000 0.874 33 T HN 0.272 nan 8.240 nan 0.000 0.466 34 Y N 2.411 122.735 120.300 0.041 0.000 2.081 34 Y HA -0.227 4.324 4.550 0.001 0.000 0.280 34 Y C 2.604 178.544 175.900 0.066 0.000 1.163 34 Y CA 1.618 59.748 58.100 0.050 0.000 1.135 34 Y CB -0.553 37.933 38.460 0.042 0.000 0.970 34 Y HN 0.120 nan 8.280 nan 0.000 0.498 35 S N -0.405 115.349 115.700 0.091 0.000 2.387 35 S HA -0.161 4.310 4.470 0.002 0.000 0.226 35 S C 1.807 176.402 174.600 -0.008 0.000 1.026 35 S CA 1.184 59.392 58.200 0.013 0.000 0.972 35 S CB -0.319 62.947 63.200 0.110 0.000 0.814 35 S HN 0.496 nan 8.310 nan 0.000 0.477 36 E N 2.303 122.514 120.200 0.019 0.000 2.153 36 E HA -0.107 4.244 4.350 0.002 0.000 0.194 36 E C 1.655 178.249 176.600 -0.010 0.000 0.988 36 E CA 0.951 57.357 56.400 0.010 0.000 0.811 36 E CB -0.250 29.460 29.700 0.017 0.000 0.746 36 E HN 0.254 nan 8.360 nan 0.000 0.466 37 N N -0.057 118.630 118.700 -0.021 0.000 2.205 37 N HA -0.139 4.602 4.740 0.002 0.000 0.186 37 N C 1.691 177.248 175.510 0.078 0.000 1.015 37 N CA 1.234 54.280 53.050 -0.007 0.000 0.862 37 N CB -0.085 38.398 38.487 -0.006 0.000 0.986 37 N HN 0.334 nan 8.380 nan 0.000 0.429 38 I N 0.339 120.939 120.570 0.050 0.000 2.339 38 I HA -0.078 4.093 4.170 0.002 0.000 0.245 38 I C 2.235 178.430 176.117 0.129 0.000 1.096 38 I CA 0.544 61.919 61.300 0.126 0.000 1.408 38 I CB -0.273 37.747 38.000 0.033 0.000 1.092 38 I HN -0.002 nan 8.210 nan 0.000 0.423 39 A N 0.999 123.856 122.820 0.061 0.000 1.940 39 A HA -0.210 4.110 4.320 0.002 0.000 0.219 39 A C 2.504 180.113 177.584 0.040 0.000 1.176 39 A CA 1.958 54.026 52.037 0.051 0.000 0.631 39 A CB -0.809 18.210 19.000 0.031 0.000 0.814 39 A HN 0.443 nan 8.150 nan 0.000 0.446 40 A N -1.386 121.434 122.820 0.001 0.000 1.933 40 A HA -0.039 4.282 4.320 0.002 0.000 0.218 40 A C 2.013 179.550 177.584 -0.079 0.000 1.175 40 A CA 1.434 53.428 52.037 -0.072 0.000 0.628 40 A CB -0.696 18.210 19.000 -0.156 0.000 0.814 40 A HN 0.521 nan 8.150 nan 0.000 0.444 41 F N 0.220 120.164 119.950 -0.010 0.000 2.113 41 F HA -0.130 4.398 4.527 0.002 0.000 0.297 41 F C 2.337 178.129 175.800 -0.014 0.000 1.103 41 F CA 1.347 59.340 58.000 -0.012 0.000 1.248 41 F CB 0.103 39.098 39.000 -0.009 0.000 0.999 41 F HN 0.030 nan 8.300 nan 0.000 0.475 42 K N 0.529 121.046 120.400 0.195 0.000 2.147 42 K HA -0.118 4.203 4.320 0.002 0.000 0.205 42 K C 1.882 178.518 176.600 0.061 0.000 1.049 42 K CA 1.099 57.448 56.287 0.105 0.000 0.936 42 K CB -0.551 31.995 32.500 0.077 0.000 0.722 42 K HN 0.338 nan 8.250 nan 0.000 0.446 43 R N 0.487 121.013 120.500 0.044 0.000 2.115 43 R HA 0.057 4.397 4.340 0.002 0.000 0.230 43 R C 0.934 177.233 176.300 -0.002 0.000 1.111 43 R CA 0.371 56.479 56.100 0.014 0.000 0.976 43 R CB -0.346 29.953 30.300 -0.001 0.000 0.870 43 R HN 0.136 nan 8.270 nan 0.000 0.445 44 I N 2.442 123.012 120.570 -0.001 0.000 2.618 44 I HA -0.030 4.140 4.170 0.002 0.000 0.284 44 I C 0.462 176.560 176.117 -0.031 0.000 1.146 44 I CA 0.202 61.481 61.300 -0.035 0.000 1.425 44 I CB 0.374 38.357 38.000 -0.028 0.000 1.383 44 I HN -0.039 nan 8.210 nan 0.000 0.562 45 R N 6.812 127.272 120.500 -0.067 0.000 2.407 45 R HA 0.588 4.929 4.340 0.002 0.000 0.303 45 R C -0.679 175.576 176.300 -0.076 0.000 0.981 45 R CA -0.876 55.191 56.100 -0.054 0.000 0.905 45 R CB 1.342 31.613 30.300 -0.049 0.000 1.099 45 R HN 0.545 nan 8.270 nan 0.000 0.459 46 L N 3.068 124.261 121.223 -0.050 0.000 2.343 46 L HA 0.503 4.844 4.340 0.002 0.000 0.275 46 L C 0.623 177.456 176.870 -0.062 0.000 1.056 46 L CA -0.541 54.265 54.840 -0.058 0.000 0.804 46 L CB 1.022 43.058 42.059 -0.038 0.000 1.203 46 L HN 0.309 nan 8.230 nan 0.000 0.440 47 R N 3.137 123.591 120.500 -0.077 0.000 2.335 47 R HA 0.316 4.657 4.340 0.002 0.000 0.302 47 R C -2.432 173.785 176.300 -0.138 0.000 1.147 47 R CA -1.575 54.474 56.100 -0.084 0.000 1.111 47 R CB 0.876 31.142 30.300 -0.057 0.000 1.122 47 R HN 0.364 nan 8.270 nan 0.000 0.557 48 P HA 0.192 nan 4.420 nan 0.000 0.277 48 P C -0.765 176.224 177.300 -0.519 0.000 1.240 48 P CA -0.513 62.341 63.100 -0.411 0.000 0.798 48 P CB 1.083 32.422 31.700 -0.601 0.000 0.979 49 R N 2.450 122.677 120.500 -0.454 0.000 2.409 49 R HA 0.400 4.741 4.340 0.002 0.000 0.313 49 R C -0.205 175.934 176.300 -0.269 0.000 0.953 49 R CA -0.684 55.239 56.100 -0.296 0.000 0.849 49 R CB 0.360 30.581 30.300 -0.131 0.000 1.171 49 R HN 0.553 nan 8.270 nan 0.000 0.458 50 Y N 1.144 121.445 120.300 0.002 0.000 2.496 50 Y HA 0.310 4.861 4.550 0.001 0.000 0.325 50 Y C 1.586 177.486 175.900 0.001 0.000 1.271 50 Y CA -1.095 57.005 58.100 0.001 0.000 1.368 50 Y CB 0.881 39.342 38.460 0.001 0.000 1.415 50 Y HN 0.331 nan 8.280 nan 0.000 0.527 51 L N 0.075 121.421 121.223 0.205 0.000 3.843 51 L HA -0.281 4.060 4.340 0.002 0.000 0.411 51 L C -0.403 176.507 176.870 0.067 0.000 1.205 51 L CA 0.453 55.353 54.840 0.100 0.000 0.945 51 L CB -1.468 40.639 42.059 0.080 0.000 1.929 51 L HN 0.655 nan 8.230 nan 0.000 0.934 52 R N 0.076 120.615 120.500 0.065 0.000 2.668 52 R HA 0.358 4.699 4.340 0.002 0.000 0.279 52 R C 0.093 176.412 176.300 0.031 0.000 0.976 52 R CA -0.940 55.182 56.100 0.037 0.000 0.978 52 R CB 1.244 31.558 30.300 0.023 0.000 1.133 52 R HN -0.033 nan 8.270 nan 0.000 0.484 53 D N 2.205 122.617 120.400 0.020 0.000 2.342 53 D HA 0.010 4.651 4.640 0.002 0.000 0.260 53 D C 0.087 176.394 176.300 0.011 0.000 1.278 53 D CA 0.228 54.238 54.000 0.016 0.000 0.910 53 D CB 0.624 41.431 40.800 0.012 0.000 1.079 53 D HN 0.202 nan 8.370 nan 0.000 0.496 54 M N 2.743 122.352 119.600 0.014 0.000 2.756 54 M HA 0.035 4.516 4.480 0.002 0.000 0.320 54 M C 1.536 177.841 176.300 0.008 0.000 1.245 54 M CA -0.035 55.267 55.300 0.003 0.000 0.972 54 M CB -0.341 32.262 32.600 0.006 0.000 1.327 54 M HN 0.436 nan 8.290 nan 0.000 0.505 55 S N 0.030 115.739 115.700 0.015 0.000 2.423 55 S HA -0.007 4.464 4.470 0.002 0.000 0.231 55 S C 0.830 175.448 174.600 0.029 0.000 1.014 55 S CA 0.839 59.053 58.200 0.024 0.000 0.965 55 S CB 0.124 63.335 63.200 0.019 0.000 0.785 55 S HN 0.269 nan 8.310 nan 0.000 0.495 56 K N 1.867 122.276 120.400 0.016 0.000 2.572 56 K HA 0.527 4.848 4.320 0.002 0.000 0.244 56 K C -1.617 174.977 176.600 -0.011 0.000 0.965 56 K CA -0.345 55.954 56.287 0.019 0.000 0.943 56 K CB 1.834 34.343 32.500 0.015 0.000 1.154 56 K HN 0.086 nan 8.250 nan 0.000 0.447 57 V N 2.568 122.461 119.914 -0.033 0.000 2.347 57 V HA 0.156 4.277 4.120 0.002 0.000 0.280 57 V C -0.065 175.981 176.094 -0.080 0.000 1.021 57 V CA -0.767 61.444 62.300 -0.148 0.000 0.847 57 V CB 1.445 32.990 31.823 -0.464 0.000 0.990 57 V HN 0.509 nan 8.190 nan 0.000 0.444 58 D N 3.078 123.449 120.400 -0.048 0.000 2.232 58 D HA 0.233 4.874 4.640 0.002 0.000 0.242 58 D C 0.637 176.929 176.300 -0.013 0.000 1.093 58 D CA 0.012 54.008 54.000 -0.006 0.000 0.845 58 D CB 2.191 42.989 40.800 -0.002 0.000 1.124 58 D HN 0.506 nan 8.370 nan 0.000 0.467 59 T N 3.026 117.591 114.554 0.019 0.000 3.054 59 T HA 0.150 4.500 4.350 0.002 0.000 0.255 59 T C 0.838 175.541 174.700 0.006 0.000 1.035 59 T CA -0.105 62.004 62.100 0.014 0.000 0.941 59 T CB 0.187 69.086 68.868 0.053 0.000 1.026 59 T HN 0.255 nan 8.240 nan 0.000 0.533 60 R N 0.892 121.396 120.500 0.007 0.000 2.615 60 R HA 0.600 4.941 4.340 0.002 0.000 0.270 60 R C -0.029 176.275 176.300 0.007 0.000 1.081 60 R CA -0.037 56.064 56.100 0.003 0.000 1.154 60 R CB 1.014 31.316 30.300 0.003 0.000 1.063 60 R HN 0.083 nan 8.270 nan 0.000 0.519 61 T N -0.744 113.816 114.554 0.011 0.000 2.658 61 T HA 0.318 4.669 4.350 0.002 0.000 0.305 61 T C -1.589 173.134 174.700 0.039 0.000 1.551 61 T CA -0.595 61.522 62.100 0.028 0.000 0.985 61 T CB 1.522 70.412 68.868 0.037 0.000 1.731 61 T HN 0.746 nan 8.240 nan 0.000 0.486 62 T N 0.278 114.873 114.554 0.068 0.000 2.906 62 T HA 0.787 5.138 4.350 0.002 0.000 0.295 62 T C -0.707 174.095 174.700 0.170 0.000 1.061 62 T CA -0.845 61.309 62.100 0.091 0.000 1.000 62 T CB 1.075 69.985 68.868 0.071 0.000 1.103 62 T HN 0.879 nan 8.240 nan 0.000 0.486 63 I N -0.306 120.406 120.570 0.237 0.000 2.478 63 I HA 0.516 4.687 4.170 0.002 0.000 0.287 63 I C -0.323 176.071 176.117 0.462 0.000 1.042 63 I CA -0.956 60.578 61.300 0.389 0.000 1.067 63 I CB 1.993 40.196 38.000 0.338 0.000 1.233 63 I HN 0.605 nan 8.210 nan 0.000 0.431 64 Q N 4.304 124.356 119.800 0.420 0.000 2.468 64 Q HA -0.222 4.119 4.340 0.002 0.000 0.289 64 Q C 1.151 177.280 176.000 0.216 0.000 1.299 64 Q CA 1.297 57.297 55.803 0.330 0.000 0.838 64 Q CB -1.678 27.314 28.738 0.423 0.000 1.195 64 Q HN 1.633 nan 8.270 nan 0.000 0.456 65 G N -0.741 108.153 108.800 0.157 0.000 2.328 65 G HA2 -0.401 3.560 3.960 0.002 0.000 0.256 65 G HA3 -0.401 3.560 3.960 0.002 0.000 0.256 65 G C 0.158 175.071 174.900 0.021 0.000 1.014 65 G CA 0.875 46.023 45.100 0.079 0.000 0.620 65 G HN 0.473 nan 8.290 nan 0.000 0.530 66 Q N 1.388 121.187 119.800 -0.001 0.000 2.288 66 Q HA 0.585 4.926 4.340 0.002 0.000 0.254 66 Q C 0.209 176.139 176.000 -0.117 0.000 0.932 66 Q CA -0.147 55.533 55.803 -0.204 0.000 0.902 66 Q CB 0.662 28.990 28.738 -0.684 0.000 1.203 66 Q HN 0.513 nan 8.270 nan 0.000 0.415 67 E N 3.905 124.025 120.200 -0.133 0.000 2.313 67 E HA 0.458 4.809 4.350 0.002 0.000 0.272 67 E C -0.712 175.859 176.600 -0.049 0.000 1.038 67 E CA -0.490 55.875 56.400 -0.058 0.000 0.863 67 E CB 0.596 30.267 29.700 -0.048 0.000 1.060 67 E HN 0.687 nan 8.360 nan 0.000 0.402 68 I N -0.113 120.454 120.570 -0.004 0.000 2.894 68 I HA 0.312 4.483 4.170 0.002 0.000 0.302 68 I C 0.635 176.744 176.117 -0.014 0.000 1.188 68 I CA -0.894 60.410 61.300 0.006 0.000 1.014 68 I CB 2.039 40.054 38.000 0.026 0.000 1.242 68 I HN 0.337 nan 8.210 nan 0.000 0.430 69 S N 2.327 118.013 115.700 -0.023 0.000 2.374 69 S HA 0.031 4.502 4.470 0.002 0.000 0.227 69 S C 0.738 175.322 174.600 -0.027 0.000 1.037 69 S CA 1.784 59.969 58.200 -0.026 0.000 1.024 69 S CB -0.362 62.817 63.200 -0.036 0.000 0.861 69 S HN 0.927 nan 8.310 nan 0.000 0.456 70 A N -0.046 122.745 122.820 -0.047 0.000 2.609 70 A HA 0.625 4.946 4.320 0.002 0.000 0.291 70 A C -3.040 174.493 177.584 -0.084 0.000 1.096 70 A CA -1.447 50.560 52.037 -0.050 0.000 0.684 70 A CB 0.555 19.525 19.000 -0.051 0.000 1.282 70 A HN -0.042 nan 8.150 nan 0.000 0.412 71 P HA 0.262 nan 4.420 nan 0.000 0.261 71 P C -0.896 176.298 177.300 -0.178 0.000 1.650 71 P CA 0.681 63.720 63.100 -0.101 0.000 0.846 71 P CB -0.610 31.071 31.700 -0.032 0.000 1.758 72 I N -0.180 120.258 120.570 -0.220 0.000 2.411 72 I HA 0.298 4.469 4.170 0.002 0.000 0.284 72 I C -0.083 175.813 176.117 -0.369 0.000 1.012 72 I CA -0.519 60.623 61.300 -0.264 0.000 1.119 72 I CB 1.381 39.273 38.000 -0.180 0.000 1.261 72 I HN 0.030 nan 8.210 nan 0.000 0.448 73 C N 5.542 124.504 119.300 -0.562 0.000 3.161 73 C HA 0.593 5.054 4.460 0.002 0.000 0.330 73 C C 0.011 174.776 174.990 -0.375 0.000 1.396 73 C CA -0.858 57.787 59.018 -0.622 0.000 1.536 73 C CB 2.085 29.137 27.740 -1.147 0.000 1.978 73 C HN 0.534 nan 8.230 nan 0.000 0.454 74 I N 1.853 122.324 120.570 -0.165 0.000 2.304 74 I HA 0.244 4.415 4.170 0.002 0.000 0.291 74 I C 0.405 176.689 176.117 0.278 0.000 1.018 74 I CA 0.546 61.875 61.300 0.049 0.000 1.260 74 I CB 1.079 39.117 38.000 0.063 0.000 1.390 74 I HN 0.562 nan 8.210 nan 0.000 0.475 75 S N 7.646 123.488 115.700 0.236 0.000 2.601 75 S HA 0.308 4.779 4.470 0.002 0.000 0.271 75 S C -2.207 172.437 174.600 0.072 0.000 1.305 75 S CA -1.094 57.186 58.200 0.134 0.000 1.022 75 S CB 0.824 64.046 63.200 0.036 0.000 0.940 75 S HN 0.402 nan 8.310 nan 0.000 0.525 76 P HA 0.116 nan 4.420 nan 0.000 0.267 76 P C -0.988 176.322 177.300 0.017 0.000 1.209 76 P CA -0.063 63.025 63.100 -0.020 0.000 0.763 76 P CB 0.070 31.675 31.700 -0.158 0.000 0.816 77 T N 0.048 114.690 114.554 0.148 0.000 2.991 77 T HA 0.639 4.990 4.350 0.002 0.000 0.303 77 T C -0.075 174.786 174.700 0.267 0.000 1.015 77 T CA -0.881 61.333 62.100 0.191 0.000 1.007 77 T CB 1.439 70.419 68.868 0.188 0.000 1.034 77 T HN 0.429 nan 8.240 nan 0.000 0.446 78 A N 2.646 125.590 122.820 0.207 0.000 2.346 78 A HA 0.643 4.964 4.320 0.002 0.000 0.252 78 A C 0.289 178.037 177.584 0.273 0.000 1.089 78 A CA -0.689 51.381 52.037 0.055 0.000 0.797 78 A CB -0.832 18.114 19.000 -0.089 0.000 1.047 78 A HN 1.194 nan 8.150 nan 0.000 0.494 79 F N -0.149 120.012 119.950 0.352 0.000 2.594 79 F HA -0.251 4.277 4.527 0.001 0.000 0.208 79 F C 1.109 177.160 175.800 0.418 0.000 1.032 79 F CA 1.208 59.393 58.000 0.309 0.000 0.877 79 F CB -1.839 37.278 39.000 0.195 0.000 0.814 79 F HN 0.824 nan 8.300 nan 0.000 0.844 80 H N -1.162 118.132 119.070 0.373 0.000 2.518 80 H HA -0.116 4.441 4.556 0.002 0.000 0.289 80 H C 1.987 177.529 175.328 0.357 0.000 1.051 80 H CA 0.696 56.944 56.048 0.333 0.000 1.280 80 H CB 0.268 30.201 29.762 0.283 0.000 1.380 80 H HN 0.508 nan 8.280 nan 0.000 0.566 81 S N 0.879 116.873 115.700 0.490 0.000 2.507 81 S HA -0.063 4.408 4.470 0.002 0.000 0.235 81 S C 2.052 176.819 174.600 0.279 0.000 0.988 81 S CA 0.512 58.938 58.200 0.377 0.000 0.944 81 S CB -0.158 63.224 63.200 0.303 0.000 0.762 81 S HN 0.495 nan 8.310 nan 0.000 0.526 82 I N -1.884 118.863 120.570 0.296 0.000 3.251 82 I HA 0.221 4.392 4.170 0.002 0.000 0.277 82 I C 1.772 178.050 176.117 0.268 0.000 1.268 82 I CA 0.667 62.104 61.300 0.228 0.000 1.449 82 I CB -0.198 37.937 38.000 0.225 0.000 1.083 82 I HN 0.169 nan 8.210 nan 0.000 0.464 83 A N 0.073 123.087 122.820 0.324 0.000 2.108 83 A HA 0.170 4.490 4.320 0.002 0.000 0.206 83 A C 0.672 178.538 177.584 0.470 0.000 1.212 83 A CA -0.044 52.208 52.037 0.358 0.000 0.843 83 A CB 0.205 19.395 19.000 0.316 0.000 0.902 83 A HN 0.661 nan 8.150 nan 0.000 0.477 84 W N -0.470 120.938 121.300 0.179 0.000 3.624 84 W HA 0.322 4.982 4.660 0.001 0.000 0.312 84 W C -3.026 173.600 176.519 0.179 0.000 1.203 84 W CA -1.328 56.111 57.345 0.156 0.000 1.225 84 W CB 1.311 30.852 29.460 0.134 0.000 1.321 84 W HN -0.013 nan 8.180 nan 0.000 0.506 85 P HA -0.227 nan 4.420 nan 0.000 0.216 85 P C 1.080 178.488 177.300 0.180 0.000 1.157 85 P CA 2.069 65.135 63.100 -0.055 0.000 0.880 85 P CB 0.314 31.858 31.700 -0.260 0.000 0.791 86 D N -1.603 118.909 120.400 0.187 0.000 2.309 86 D HA -0.020 4.620 4.640 0.002 0.000 0.212 86 D C 1.581 177.972 176.300 0.152 0.000 0.968 86 D CA 1.393 55.517 54.000 0.206 0.000 0.882 86 D CB -0.721 40.286 40.800 0.346 0.000 0.918 86 D HN 0.088 nan 8.370 nan 0.000 0.503 87 G N 0.818 109.868 108.800 0.416 0.000 2.634 87 G HA2 -0.442 3.519 3.960 0.002 0.000 0.309 87 G HA3 -0.442 3.519 3.960 0.002 0.000 0.309 87 G C 1.023 176.129 174.900 0.344 0.000 1.265 87 G CA 0.700 46.083 45.100 0.471 0.000 0.998 87 G HN 0.305 nan 8.290 nan 0.000 0.551 88 E N 0.750 121.129 120.200 0.298 0.000 2.265 88 E HA 0.018 4.369 4.350 0.002 0.000 0.196 88 E C 2.464 179.134 176.600 0.117 0.000 0.996 88 E CA 1.508 58.037 56.400 0.216 0.000 0.832 88 E CB -0.103 29.705 29.700 0.180 0.000 0.756 88 E HN 0.598 nan 8.360 nan 0.000 0.491 89 K N -0.010 120.360 120.400 -0.049 0.000 2.057 89 K HA -0.062 4.259 4.320 0.002 0.000 0.207 89 K C 2.228 178.820 176.600 -0.014 0.000 1.049 89 K CA 1.375 57.617 56.287 -0.076 0.000 0.931 89 K CB -0.110 32.253 32.500 -0.229 0.000 0.714 89 K HN -0.012 nan 8.250 nan 0.000 0.440 90 S N 0.393 116.106 115.700 0.022 0.000 2.368 90 S HA -0.107 4.363 4.470 0.002 0.000 0.224 90 S C 1.999 176.556 174.600 -0.071 0.000 1.029 90 S CA 1.604 59.801 58.200 -0.004 0.000 0.988 90 S CB -0.282 62.923 63.200 0.008 0.000 0.838 90 S HN 0.351 nan 8.310 nan 0.000 0.462 91 T N 2.563 117.083 114.554 -0.056 0.000 2.708 91 T HA -0.083 4.268 4.350 0.002 0.000 0.266 91 T C 2.168 176.663 174.700 -0.342 0.000 1.037 91 T CA 1.293 63.259 62.100 -0.223 0.000 1.146 91 T CB -0.604 68.139 68.868 -0.208 0.000 0.865 91 T HN 0.459 nan 8.240 nan 0.000 0.435 92 A N 2.111 124.834 122.820 -0.163 0.000 1.883 92 A HA -0.193 4.127 4.320 0.002 0.000 0.217 92 A C 2.402 179.967 177.584 -0.032 0.000 1.186 92 A CA 1.652 53.697 52.037 0.013 0.000 0.624 92 A CB -0.564 18.544 19.000 0.181 0.000 0.822 92 A HN 0.448 nan 8.150 nan 0.000 0.444 93 R N -0.604 119.870 120.500 -0.043 0.000 2.073 93 R HA -0.104 4.237 4.340 0.002 0.000 0.234 93 R C 2.526 178.783 176.300 -0.071 0.000 1.134 93 R CA 1.300 57.374 56.100 -0.044 0.000 0.952 93 R CB -0.592 29.686 30.300 -0.037 0.000 0.850 93 R HN 0.519 nan 8.270 nan 0.000 0.433 94 A N 1.553 124.306 122.820 -0.112 0.000 1.877 94 A HA -0.123 4.198 4.320 0.002 0.000 0.216 94 A C 2.445 179.950 177.584 -0.131 0.000 1.186 94 A CA 1.744 53.703 52.037 -0.130 0.000 0.620 94 A CB -0.688 18.209 19.000 -0.171 0.000 0.822 94 A HN 0.406 nan 8.150 nan 0.000 0.443 95 A N -0.734 121.989 122.820 -0.162 0.000 1.908 95 A HA -0.248 4.073 4.320 0.002 0.000 0.218 95 A C 2.228 179.777 177.584 -0.058 0.000 1.181 95 A CA 1.938 53.896 52.037 -0.132 0.000 0.627 95 A CB -0.642 18.269 19.000 -0.150 0.000 0.818 95 A HN 0.700 nan 8.150 nan 0.000 0.445 96 Q N -0.447 119.334 119.800 -0.032 0.000 2.050 96 Q HA -0.260 4.081 4.340 0.002 0.000 0.202 96 Q C 2.096 178.082 176.000 -0.022 0.000 0.980 96 Q CA 2.012 57.810 55.803 -0.008 0.000 0.840 96 Q CB -0.233 28.503 28.738 -0.003 0.000 0.898 96 Q HN 0.794 nan 8.270 nan 0.000 0.424 97 E N -0.554 119.623 120.200 -0.039 0.000 2.110 97 E HA -0.175 4.175 4.350 0.002 0.000 0.193 97 E C 1.631 178.203 176.600 -0.046 0.000 0.988 97 E CA 1.005 57.381 56.400 -0.041 0.000 0.804 97 E CB -0.149 29.523 29.700 -0.047 0.000 0.745 97 E HN 0.478 nan 8.360 nan 0.000 0.458 98 A N 0.925 123.709 122.820 -0.061 0.000 2.119 98 A HA -0.112 4.209 4.320 0.002 0.000 0.216 98 A C 0.894 178.447 177.584 -0.052 0.000 1.152 98 A CA 0.791 52.787 52.037 -0.068 0.000 0.708 98 A CB -0.516 18.427 19.000 -0.096 0.000 0.805 98 A HN 0.590 nan 8.150 nan 0.000 0.460 99 N N -0.956 117.725 118.700 -0.033 0.000 2.726 99 N HA -0.171 4.570 4.740 0.002 0.000 0.253 99 N C -0.550 174.961 175.510 0.001 0.000 1.059 99 N CA 0.594 53.641 53.050 -0.006 0.000 0.701 99 N CB -1.052 37.427 38.487 -0.013 0.000 0.899 99 N HN 0.609 nan 8.380 nan 0.000 0.548 100 I N -2.645 117.917 120.570 -0.014 0.000 3.264 100 I HA 0.541 4.712 4.170 0.002 0.000 0.315 100 I C 0.142 176.199 176.117 -0.100 0.000 1.154 100 I CA -1.127 60.135 61.300 -0.063 0.000 0.962 100 I CB 1.144 39.049 38.000 -0.158 0.000 1.265 100 I HN 0.076 nan 8.210 nan 0.000 0.463 101 C N 2.424 121.528 119.300 -0.327 0.000 2.435 101 C HA 0.567 5.028 4.460 0.002 0.000 0.375 101 C C -0.718 174.023 174.990 -0.414 0.000 1.281 101 C CA -0.068 58.526 59.018 -0.708 0.000 1.963 101 C CB -0.567 26.368 27.740 -1.341 0.000 2.490 101 C HN 0.689 nan 8.230 nan 0.000 0.557 102 Y N 6.307 126.336 120.300 -0.451 0.000 2.388 102 Y HA 0.551 5.102 4.550 0.001 0.000 0.328 102 Y C -0.610 175.215 175.900 -0.125 0.000 0.963 102 Y CA -1.051 56.920 58.100 -0.215 0.000 1.240 102 Y CB 0.854 39.243 38.460 -0.118 0.000 1.118 102 Y HN 0.493 nan 8.280 nan 0.000 0.484 103 V N 8.450 128.369 119.914 0.009 0.000 2.389 103 V HA 0.216 4.336 4.120 0.002 0.000 0.264 103 V C 0.536 176.512 176.094 -0.197 0.000 1.049 103 V CA -0.463 61.800 62.300 -0.061 0.000 0.932 103 V CB 0.266 32.097 31.823 0.013 0.000 1.011 103 V HN 0.637 nan 8.190 nan 0.000 0.475 104 I N 3.878 124.266 120.570 -0.303 0.000 2.441 104 I HA 0.172 4.343 4.170 0.002 0.000 0.287 104 I C 1.003 177.052 176.117 -0.113 0.000 1.049 104 I CA 0.378 61.511 61.300 -0.277 0.000 1.381 104 I CB 1.369 39.286 38.000 -0.139 0.000 1.409 104 I HN 0.657 nan 8.210 nan 0.000 0.523 105 S N 3.638 119.276 115.700 -0.104 0.000 2.579 105 S HA -0.019 4.452 4.470 0.002 0.000 0.275 105 S C 1.291 175.773 174.600 -0.197 0.000 1.345 105 S CA -0.184 57.921 58.200 -0.158 0.000 1.031 105 S CB 1.114 64.269 63.200 -0.075 0.000 0.892 105 S HN 0.705 nan 8.310 nan 0.000 0.529 106 S N 2.419 117.877 115.700 -0.403 0.000 2.481 106 S HA 0.054 4.525 4.470 0.002 0.000 0.231 106 S C -0.070 174.283 174.600 -0.412 0.000 0.996 106 S CA 0.589 58.494 58.200 -0.491 0.000 0.942 106 S CB -0.332 62.445 63.200 -0.706 0.000 0.768 106 S HN 0.749 nan 8.310 nan 0.000 0.520 107 Y N 1.594 121.833 120.300 -0.103 0.000 2.631 107 Y HA 0.625 5.176 4.550 0.001 0.000 0.361 107 Y C 0.502 176.118 175.900 -0.473 0.000 0.941 107 Y CA -1.311 56.608 58.100 -0.301 0.000 1.327 107 Y CB -0.564 37.585 38.460 -0.519 0.000 1.299 107 Y HN 0.212 nan 8.280 nan 0.000 0.578 108 A N -0.168 122.619 122.820 -0.054 0.000 2.346 108 A HA 0.350 4.671 4.320 0.002 0.000 0.252 108 A C 1.286 178.952 177.584 0.137 0.000 1.089 108 A CA 0.166 52.206 52.037 0.006 0.000 0.797 108 A CB 0.487 19.525 19.000 0.063 0.000 1.047 108 A HN 0.439 nan 8.150 nan 0.000 0.494 109 S N -0.865 114.983 115.700 0.247 0.000 2.436 109 S HA 0.083 4.554 4.470 0.002 0.000 0.228 109 S C -0.127 174.461 174.600 -0.020 0.000 1.014 109 S CA 1.025 59.359 58.200 0.224 0.000 0.950 109 S CB -0.290 63.083 63.200 0.287 0.000 0.784 109 S HN 0.591 nan 8.310 nan 0.000 0.504 110 Y N 1.503 121.884 120.300 0.136 0.000 2.528 110 Y HA 0.452 5.003 4.550 0.001 0.000 0.335 110 Y C 0.747 176.699 175.900 0.086 0.000 1.093 110 Y CA -1.514 56.651 58.100 0.109 0.000 1.134 110 Y CB 0.790 39.315 38.460 0.109 0.000 1.253 110 Y HN -0.023 nan 8.280 nan 0.000 0.478 111 S N 0.936 116.764 115.700 0.213 0.000 2.584 111 S HA 0.142 4.613 4.470 0.002 0.000 0.270 111 S C 0.928 175.600 174.600 0.119 0.000 1.346 111 S CA -0.561 57.714 58.200 0.125 0.000 1.018 111 S CB 0.386 63.641 63.200 0.091 0.000 0.899 111 S HN 0.726 nan 8.310 nan 0.000 0.542 112 L N 0.475 121.724 121.223 0.044 0.000 2.131 112 L HA -0.114 4.227 4.340 0.002 0.000 0.210 112 L C 2.616 179.537 176.870 0.085 0.000 1.092 112 L CA 1.409 56.280 54.840 0.052 0.000 0.759 112 L CB -0.766 41.232 42.059 -0.101 0.000 0.903 112 L HN 0.675 nan 8.230 nan 0.000 0.435 113 E N 0.299 120.533 120.200 0.057 0.000 2.031 113 E HA -0.200 4.150 4.350 0.002 0.000 0.193 113 E C 1.883 178.521 176.600 0.063 0.000 0.994 113 E CA 1.335 57.766 56.400 0.052 0.000 0.800 113 E CB -0.232 29.492 29.700 0.040 0.000 0.752 113 E HN 0.362 nan 8.360 nan 0.000 0.447 114 D N 0.095 120.551 120.400 0.093 0.000 2.123 114 D HA -0.141 4.500 4.640 0.002 0.000 0.196 114 D C 2.044 178.383 176.300 0.066 0.000 0.992 114 D CA 0.880 54.940 54.000 0.099 0.000 0.833 114 D CB -0.195 40.719 40.800 0.189 0.000 0.954 114 D HN 0.210 nan 8.370 nan 0.000 0.455 115 I N 0.476 121.101 120.570 0.091 0.000 2.163 115 I HA -0.217 3.954 4.170 0.002 0.000 0.240 115 I C 2.477 178.623 176.117 0.049 0.000 1.081 115 I CA 0.625 61.974 61.300 0.081 0.000 1.353 115 I CB -0.244 37.840 38.000 0.139 0.000 1.054 115 I HN -0.123 nan 8.210 nan 0.000 0.407 116 V N 1.182 121.113 119.914 0.028 0.000 2.407 116 V HA -0.291 3.830 4.120 0.002 0.000 0.248 116 V C 2.736 178.820 176.094 -0.016 0.000 1.055 116 V CA 1.930 64.210 62.300 -0.034 0.000 1.049 116 V CB -1.037 30.749 31.823 -0.062 0.000 0.662 116 V HN 0.498 nan 8.190 nan 0.000 0.455 117 A N 0.100 122.923 122.820 0.005 0.000 1.940 117 A HA -0.137 4.184 4.320 0.002 0.000 0.219 117 A C 2.406 179.991 177.584 0.003 0.000 1.176 117 A CA 2.049 54.090 52.037 0.006 0.000 0.631 117 A CB -0.718 18.293 19.000 0.019 0.000 0.814 117 A HN 0.587 nan 8.150 nan 0.000 0.446 118 A N -1.181 121.641 122.820 0.003 0.000 2.015 118 A HA 0.396 4.716 4.320 0.002 0.000 0.219 118 A C 1.355 178.938 177.584 -0.001 0.000 1.163 118 A CA 1.601 53.636 52.037 -0.002 0.000 0.646 118 A CB -0.400 18.593 19.000 -0.013 0.000 0.806 118 A HN 1.442 nan 8.150 nan 0.000 0.448 119 A N -1.235 121.585 122.820 0.000 0.000 3.300 119 A HA 0.588 4.909 4.320 0.002 0.000 0.300 119 A C -1.665 175.910 177.584 -0.015 0.000 1.099 119 A CA -0.762 51.274 52.037 -0.002 0.000 0.846 119 A CB 0.334 19.340 19.000 0.011 0.000 1.255 119 A HN 0.073 nan 8.150 nan 0.000 0.519 120 P HA -0.228 nan 4.420 nan 0.000 0.217 120 P C 0.889 178.170 177.300 -0.031 0.000 1.162 120 P CA 1.697 64.780 63.100 -0.028 0.000 0.901 120 P CB 0.349 32.038 31.700 -0.018 0.000 0.793 121 E N -1.118 119.071 120.200 -0.018 0.000 2.502 121 E HA 0.156 4.507 4.350 0.002 0.000 0.194 121 E C 1.092 177.697 176.600 0.007 0.000 1.062 121 E CA -0.003 56.391 56.400 -0.010 0.000 0.867 121 E CB -0.859 28.835 29.700 -0.009 0.000 0.888 121 E HN 0.151 nan 8.360 nan 0.000 0.510 122 G N 0.751 109.555 108.800 0.006 0.000 2.340 122 G HA2 0.042 4.003 3.960 0.002 0.000 0.245 122 G HA3 0.042 4.003 3.960 0.002 0.000 0.245 122 G C -0.659 174.298 174.900 0.094 0.000 1.294 122 G CA -0.487 44.639 45.100 0.043 0.000 0.896 122 G HN 0.294 nan 8.290 nan 0.000 0.522 123 F N 4.538 124.457 119.950 -0.052 0.000 2.472 123 F HA 0.481 5.009 4.527 0.001 0.000 0.364 123 F C 0.918 176.685 175.800 -0.055 0.000 1.090 123 F CA -1.118 56.855 58.000 -0.046 0.000 1.188 123 F CB 0.458 39.427 39.000 -0.052 0.000 1.105 123 F HN 0.576 nan 8.300 nan 0.000 0.536 124 R N 4.894 125.368 120.500 -0.043 0.000 2.643 124 R HA 0.438 4.779 4.340 0.002 0.000 0.269 124 R C -2.224 174.204 176.300 0.213 0.000 1.037 124 R CA -0.965 55.018 56.100 -0.195 0.000 0.894 124 R CB 1.165 31.310 30.300 -0.259 0.000 1.238 124 R HN 0.460 nan 8.270 nan 0.000 0.459 125 W N 1.461 122.745 121.300 -0.026 0.000 2.655 125 W HA 0.574 5.235 4.660 0.001 0.000 0.358 125 W C -0.886 175.780 176.519 0.245 0.000 1.100 125 W CA -1.430 55.985 57.345 0.118 0.000 1.195 125 W CB 1.247 30.671 29.460 -0.060 0.000 1.403 125 W HN 0.455 nan 8.180 nan 0.000 0.589 126 F N 2.702 122.715 119.950 0.105 0.000 2.507 126 F HA 0.294 4.822 4.527 0.002 0.000 0.328 126 F C -0.163 175.482 175.800 -0.258 0.000 1.136 126 F CA -1.133 56.709 58.000 -0.262 0.000 0.930 126 F CB 1.358 39.910 39.000 -0.747 0.000 1.166 126 F HN 0.145 nan 8.300 nan 0.000 0.436 127 Q N 7.041 126.356 119.800 -0.807 0.000 2.360 127 Q HA 0.339 4.680 4.340 0.002 0.000 0.254 127 Q C -2.035 173.172 176.000 -1.322 0.000 0.975 127 Q CA -0.646 54.649 55.803 -0.847 0.000 0.912 127 Q CB 1.335 29.715 28.738 -0.597 0.000 1.212 127 Q HN 0.788 nan 8.270 nan 0.000 0.452 128 L N 5.828 126.369 121.223 -1.137 0.000 2.325 128 L HA 0.378 4.719 4.340 0.002 0.000 0.281 128 L C -1.670 174.806 176.870 -0.657 0.000 1.004 128 L CA -0.508 53.759 54.840 -0.955 0.000 0.823 128 L CB 1.079 42.721 42.059 -0.695 0.000 1.236 128 L HN 0.488 nan 8.230 nan 0.000 0.415 129 Y N 5.371 125.384 120.300 -0.480 0.000 2.486 129 Y HA 0.263 4.814 4.550 0.001 0.000 0.348 129 Y C 0.663 176.382 175.900 -0.301 0.000 1.000 129 Y CA -0.272 57.603 58.100 -0.374 0.000 1.253 129 Y CB 0.954 39.224 38.460 -0.316 0.000 1.140 129 Y HN 0.595 nan 8.280 nan 0.000 0.526 130 M N 4.429 123.874 119.600 -0.259 0.000 2.249 130 M HA 0.073 4.554 4.480 0.002 0.000 0.340 130 M C -0.348 175.843 176.300 -0.181 0.000 1.166 130 M CA 0.728 55.858 55.300 -0.283 0.000 1.115 130 M CB 0.217 32.490 32.600 -0.545 0.000 1.606 130 M HN 0.504 nan 8.290 nan 0.000 0.448 131 K N 1.059 121.340 120.400 -0.198 0.000 2.331 131 K HA 0.486 4.806 4.320 0.002 0.000 0.238 131 K C 0.905 177.346 176.600 -0.266 0.000 1.058 131 K CA -0.842 55.307 56.287 -0.230 0.000 0.871 131 K CB 1.399 33.676 32.500 -0.372 0.000 1.292 131 K HN 0.585 nan 8.250 nan 0.000 0.470 132 S N 0.794 116.368 115.700 -0.210 0.000 2.351 132 S HA -0.159 4.312 4.470 0.002 0.000 0.220 132 S C 0.475 174.955 174.600 -0.200 0.000 1.035 132 S CA 1.276 59.375 58.200 -0.167 0.000 1.031 132 S CB -0.256 62.893 63.200 -0.086 0.000 0.928 132 S HN 0.641 nan 8.310 nan 0.000 0.433 133 D N -0.489 119.832 120.400 -0.132 0.000 2.487 133 D HA -0.023 4.618 4.640 0.002 0.000 0.243 133 D C -0.192 176.089 176.300 -0.031 0.000 1.154 133 D CA 0.142 54.133 54.000 -0.017 0.000 0.876 133 D CB 0.253 41.072 40.800 0.032 0.000 1.161 133 D HN 0.318 nan 8.370 nan 0.000 0.478 134 W N 2.170 123.537 121.300 0.112 0.000 3.139 134 W HA 0.042 4.703 4.660 0.001 0.000 0.260 134 W C 1.675 178.257 176.519 0.106 0.000 1.312 134 W CA -0.308 57.105 57.345 0.113 0.000 1.606 134 W CB 0.455 29.964 29.460 0.082 0.000 1.118 134 W HN 0.437 nan 8.180 nan 0.000 0.675 135 D N -0.093 120.474 120.400 0.279 0.000 2.110 135 D HA -0.183 4.458 4.640 0.002 0.000 0.202 135 D C 1.838 178.238 176.300 0.167 0.000 0.975 135 D CA 1.199 55.318 54.000 0.197 0.000 0.839 135 D CB -0.934 39.959 40.800 0.155 0.000 0.996 135 D HN 0.122 nan 8.370 nan 0.000 0.464 136 F N 2.559 122.528 119.950 0.031 0.000 2.025 136 F HA -0.250 4.278 4.527 0.002 0.000 0.297 136 F C 1.933 177.726 175.800 -0.012 0.000 1.132 136 F CA 1.799 59.798 58.000 -0.002 0.000 1.191 136 F CB -0.702 38.280 39.000 -0.030 0.000 0.963 136 F HN -0.114 nan 8.300 nan 0.000 0.481 137 N N 0.431 119.256 118.700 0.209 0.000 2.049 137 N HA -0.320 4.421 4.740 0.002 0.000 0.198 137 N C 1.818 177.305 175.510 -0.038 0.000 1.030 137 N CA 2.041 55.105 53.050 0.022 0.000 0.870 137 N CB -0.399 38.019 38.487 -0.115 0.000 1.045 137 N HN 0.499 nan 8.380 nan 0.000 0.434 138 K N 0.935 121.387 120.400 0.087 0.000 2.211 138 K HA -0.127 4.194 4.320 0.002 0.000 0.203 138 K C 1.704 178.287 176.600 -0.028 0.000 1.050 138 K CA 1.178 57.515 56.287 0.084 0.000 0.945 138 K CB -0.042 32.550 32.500 0.154 0.000 0.732 138 K HN 0.274 nan 8.250 nan 0.000 0.451 139 Q N -0.185 119.552 119.800 -0.106 0.000 2.172 139 Q HA 0.057 4.398 4.340 0.002 0.000 0.200 139 Q C 2.130 177.987 176.000 -0.238 0.000 0.964 139 Q CA 0.965 56.676 55.803 -0.152 0.000 0.855 139 Q CB 0.054 28.699 28.738 -0.155 0.000 0.918 139 Q HN 0.327 nan 8.270 nan 0.000 0.444 140 M N -0.234 119.140 119.600 -0.377 0.000 2.200 140 M HA -0.107 4.374 4.480 0.002 0.000 0.265 140 M C 2.155 178.339 176.300 -0.194 0.000 1.066 140 M CA 1.055 56.142 55.300 -0.356 0.000 1.127 140 M CB -0.368 31.964 32.600 -0.446 0.000 1.379 140 M HN 0.095 nan 8.290 nan 0.000 0.420 141 V N 0.273 120.117 119.914 -0.116 0.000 2.307 141 V HA -0.265 3.856 4.120 0.002 0.000 0.245 141 V C 2.313 178.374 176.094 -0.056 0.000 1.045 141 V CA 1.537 63.808 62.300 -0.049 0.000 1.024 141 V CB -0.769 31.056 31.823 0.004 0.000 0.651 141 V HN 0.503 nan 8.190 nan 0.000 0.449 142 Q N -0.318 119.449 119.800 -0.055 0.000 2.084 142 Q HA -0.227 4.114 4.340 0.002 0.000 0.202 142 Q C 2.475 178.440 176.000 -0.059 0.000 0.978 142 Q CA 1.637 57.417 55.803 -0.039 0.000 0.844 142 Q CB -0.282 28.438 28.738 -0.030 0.000 0.898 142 Q HN 0.530 nan 8.270 nan 0.000 0.426 143 R N 0.482 120.917 120.500 -0.109 0.000 2.096 143 R HA -0.150 4.191 4.340 0.002 0.000 0.235 143 R C 2.106 178.323 176.300 -0.139 0.000 1.127 143 R CA 1.240 57.263 56.100 -0.128 0.000 0.968 143 R CB -0.175 30.013 30.300 -0.188 0.000 0.861 143 R HN 0.236 nan 8.270 nan 0.000 0.440 144 A N 0.931 123.618 122.820 -0.221 0.000 1.873 144 A HA -0.153 4.168 4.320 0.002 0.000 0.215 144 A C 1.905 179.538 177.584 0.081 0.000 1.186 144 A CA 1.465 53.348 52.037 -0.257 0.000 0.616 144 A CB -0.435 18.309 19.000 -0.427 0.000 0.823 144 A HN 0.479 nan 8.150 nan 0.000 0.442 145 E N -0.210 120.013 120.200 0.039 0.000 2.085 145 E HA -0.162 4.189 4.350 0.002 0.000 0.194 145 E C 2.283 178.928 176.600 0.075 0.000 0.994 145 E CA 1.041 57.487 56.400 0.076 0.000 0.801 145 E CB -0.294 29.429 29.700 0.039 0.000 0.743 145 E HN 0.619 nan 8.360 nan 0.000 0.453 146 A N 0.968 123.814 122.820 0.043 0.000 1.902 146 A HA -0.138 4.183 4.320 0.002 0.000 0.217 146 A C 2.065 179.679 177.584 0.050 0.000 1.181 146 A CA 1.028 53.085 52.037 0.033 0.000 0.623 146 A CB -0.501 18.504 19.000 0.008 0.000 0.818 146 A HN 0.162 nan 8.150 nan 0.000 0.443 147 L N -1.194 120.087 121.223 0.096 0.000 2.610 147 L HA 0.141 4.482 4.340 0.002 0.000 0.232 147 L C 1.689 178.570 176.870 0.018 0.000 1.149 147 L CA 0.563 55.463 54.840 0.100 0.000 0.872 147 L CB -0.215 41.981 42.059 0.228 0.000 0.992 147 L HN 0.631 nan 8.230 nan 0.000 0.447 148 G N -0.912 107.927 108.800 0.064 0.000 2.176 148 G HA2 -0.281 3.680 3.960 0.002 0.000 0.232 148 G HA3 -0.281 3.680 3.960 0.002 0.000 0.232 148 G C 0.162 175.068 174.900 0.010 0.000 0.986 148 G CA -0.592 44.508 45.100 -0.001 0.000 0.643 148 G HN 0.144 nan 8.290 nan 0.000 0.522 149 F N 1.324 121.302 119.950 0.047 0.000 2.578 149 F HA 0.352 4.880 4.527 0.001 0.000 0.376 149 F C 1.742 177.629 175.800 0.146 0.000 1.085 149 F CA 0.533 58.596 58.000 0.105 0.000 1.260 149 F CB 0.769 39.804 39.000 0.059 0.000 1.095 149 F HN -0.057 nan 8.300 nan 0.000 0.573 150 K N 2.366 123.015 120.400 0.415 0.000 2.410 150 K HA 0.532 4.853 4.320 0.002 0.000 0.200 150 K C -0.119 176.564 176.600 0.140 0.000 1.023 150 K CA 0.088 56.584 56.287 0.349 0.000 1.149 150 K CB 0.230 33.061 32.500 0.553 0.000 0.859 150 K HN 0.645 nan 8.250 nan 0.000 0.514 151 A N 0.738 123.542 122.820 -0.027 0.000 2.590 151 A HA 0.479 4.800 4.320 0.002 0.000 0.294 151 A C -2.235 175.182 177.584 -0.278 0.000 1.046 151 A CA -0.826 50.950 52.037 -0.434 0.000 0.684 151 A CB 0.982 19.110 19.000 -1.453 0.000 1.279 151 A HN 0.071 nan 8.150 nan 0.000 0.415 152 L N 1.289 122.344 121.223 -0.281 0.000 2.313 152 L HA 0.666 5.007 4.340 0.002 0.000 0.283 152 L C -0.716 175.991 176.870 -0.272 0.000 1.013 152 L CA -0.379 54.340 54.840 -0.201 0.000 0.816 152 L CB 1.802 43.781 42.059 -0.133 0.000 1.236 152 L HN 0.533 nan 8.230 nan 0.000 0.419 153 V N 5.802 125.547 119.914 -0.281 0.000 2.370 153 V HA 0.448 4.569 4.120 0.002 0.000 0.283 153 V C -0.126 175.747 176.094 -0.367 0.000 1.023 153 V CA -0.591 61.541 62.300 -0.280 0.000 0.857 153 V CB 1.551 33.247 31.823 -0.212 0.000 0.985 153 V HN 0.407 nan 8.190 nan 0.000 0.443 154 I N 3.989 124.372 120.570 -0.311 0.000 2.330 154 I HA 0.302 4.473 4.170 0.002 0.000 0.289 154 I C 0.521 176.446 176.117 -0.319 0.000 1.001 154 I CA -0.047 61.029 61.300 -0.373 0.000 1.193 154 I CB 1.478 39.289 38.000 -0.314 0.000 1.345 154 I HN 0.489 nan 8.210 nan 0.000 0.461 155 T N 7.324 121.639 114.554 -0.397 0.000 2.727 155 T HA 0.324 4.675 4.350 0.002 0.000 0.298 155 T C 1.624 176.250 174.700 -0.125 0.000 0.942 155 T CA -0.279 61.675 62.100 -0.245 0.000 0.997 155 T CB 0.619 69.319 68.868 -0.280 0.000 0.917 155 T HN 0.586 nan 8.240 nan 0.000 0.487 156 I N 0.741 121.262 120.570 -0.081 0.000 3.728 156 I HA 0.180 4.351 4.170 0.002 0.000 0.307 156 I C 1.052 177.162 176.117 -0.012 0.000 1.276 156 I CA 0.080 61.342 61.300 -0.064 0.000 1.285 156 I CB -0.028 37.892 38.000 -0.133 0.000 1.038 156 I HN 0.360 nan 8.210 nan 0.000 0.445 157 D N 0.445 120.865 120.400 0.034 0.000 2.370 157 D HA 0.025 4.666 4.640 0.002 0.000 0.230 157 D C 0.326 176.624 176.300 -0.004 0.000 1.143 157 D CA 0.040 54.058 54.000 0.031 0.000 0.834 157 D CB -0.141 40.699 40.800 0.066 0.000 0.944 157 D HN 0.192 nan 8.370 nan 0.000 0.504 158 T N 1.331 115.903 114.554 0.029 0.000 3.624 158 T HA 0.192 4.543 4.350 0.002 0.000 0.244 158 T C -1.711 172.980 174.700 -0.015 0.000 1.063 158 T CA -0.784 61.307 62.100 -0.015 0.000 1.252 158 T CB 1.318 70.220 68.868 0.056 0.000 1.021 158 T HN 0.091 nan 8.240 nan 0.000 0.590 159 P HA 0.073 nan 4.420 nan 0.000 0.220 159 P C 0.499 177.773 177.300 -0.044 0.000 1.148 159 P CA 0.690 63.780 63.100 -0.016 0.000 0.803 159 P CB 0.704 32.400 31.700 -0.007 0.000 0.782 160 V N -0.814 119.065 119.914 -0.058 0.000 3.147 160 V HA 0.308 4.429 4.120 0.002 0.000 0.306 160 V C -0.891 175.151 176.094 -0.086 0.000 1.209 160 V CA -1.407 60.852 62.300 -0.068 0.000 1.023 160 V CB 2.352 34.146 31.823 -0.048 0.000 1.059 160 V HN -0.214 nan 8.190 nan 0.000 0.435 161 L N 3.722 124.894 121.223 -0.086 0.000 2.426 161 L HA 0.467 4.808 4.340 0.002 0.000 0.271 161 L C 1.226 178.053 176.870 -0.072 0.000 1.169 161 L CA 0.511 55.299 54.840 -0.088 0.000 0.836 161 L CB 0.859 42.879 42.059 -0.065 0.000 1.112 161 L HN 0.868 nan 8.230 nan 0.000 0.465 162 G N 1.337 110.085 108.800 -0.087 0.000 2.594 162 G HA2 -0.075 3.886 3.960 0.002 0.000 0.243 162 G HA3 -0.075 3.886 3.960 0.002 0.000 0.243 162 G C -0.036 174.843 174.900 -0.035 0.000 1.229 162 G CA -0.422 44.640 45.100 -0.064 0.000 0.843 162 G HN 0.819 nan 8.290 nan 0.000 0.578 163 N N 0.624 119.309 118.700 -0.025 0.000 2.555 163 N HA 0.101 4.842 4.740 0.002 0.000 0.244 163 N C -0.248 175.255 175.510 -0.012 0.000 1.114 163 N CA -0.316 52.725 53.050 -0.015 0.000 0.963 163 N CB 0.117 38.597 38.487 -0.011 0.000 1.276 163 N HN 0.304 nan 8.380 nan 0.000 0.510 164 R N 2.880 123.376 120.500 -0.007 0.000 2.296 164 R HA 0.180 4.521 4.340 0.002 0.000 0.327 164 R C 1.260 177.560 176.300 -0.000 0.000 1.137 164 R CA -0.358 55.737 56.100 -0.008 0.000 1.020 164 R CB 0.800 31.101 30.300 0.001 0.000 1.110 164 R HN 0.468 nan 8.270 nan 0.000 0.499 165 R N 1.487 121.984 120.500 -0.005 0.000 2.103 165 R HA -0.232 4.109 4.340 0.002 0.000 0.242 165 R C 1.667 177.971 176.300 0.007 0.000 1.142 165 R CA 1.712 57.813 56.100 0.001 0.000 0.960 165 R CB -0.111 30.188 30.300 -0.000 0.000 0.858 165 R HN 0.463 nan 8.270 nan 0.000 0.439 166 R N 0.531 121.035 120.500 0.005 0.000 2.080 166 R HA -0.141 4.200 4.340 0.002 0.000 0.236 166 R C 1.904 178.224 176.300 0.034 0.000 1.137 166 R CA 1.799 57.910 56.100 0.019 0.000 0.943 166 R CB -0.386 29.921 30.300 0.013 0.000 0.846 166 R HN 0.245 nan 8.270 nan 0.000 0.431 167 D N 0.573 121.000 120.400 0.045 0.000 2.116 167 D HA -0.166 4.475 4.640 0.002 0.000 0.193 167 D C 1.764 178.082 176.300 0.030 0.000 0.998 167 D CA 1.356 55.392 54.000 0.060 0.000 0.836 167 D CB -0.147 40.711 40.800 0.097 0.000 0.951 167 D HN 0.207 nan 8.370 nan 0.000 0.449 168 K N 0.279 120.691 120.400 0.020 0.000 2.032 168 K HA -0.064 4.257 4.320 0.002 0.000 0.209 168 K C 2.262 178.866 176.600 0.007 0.000 1.048 168 K CA 0.808 57.099 56.287 0.008 0.000 0.927 168 K CB -0.056 32.446 32.500 0.004 0.000 0.712 168 K HN 0.052 nan 8.250 nan 0.000 0.441 169 R N 0.622 121.129 120.500 0.011 0.000 2.148 169 R HA -0.034 4.307 4.340 0.002 0.000 0.227 169 R C 1.242 177.549 176.300 0.012 0.000 1.103 169 R CA 0.926 57.032 56.100 0.011 0.000 0.983 169 R CB -0.058 30.250 30.300 0.015 0.000 0.874 169 R HN 0.210 nan 8.270 nan 0.000 0.451 170 N N 1.020 119.731 118.700 0.017 0.000 2.336 170 N HA -0.036 4.705 4.740 0.002 0.000 0.189 170 N C -0.294 175.217 175.510 0.002 0.000 1.113 170 N CA 0.242 53.302 53.050 0.017 0.000 0.858 170 N CB 0.461 38.967 38.487 0.032 0.000 0.970 170 N HN 0.180 nan 8.380 nan 0.000 0.471 171 Q N 0.501 120.300 119.800 -0.002 0.000 2.461 171 Q HA -0.229 4.112 4.340 0.002 0.000 0.273 171 Q C -0.033 175.950 176.000 -0.027 0.000 1.163 171 Q CA 0.367 56.162 55.803 -0.014 0.000 0.929 171 Q CB -2.080 26.648 28.738 -0.016 0.000 1.334 171 Q HN 0.387 nan 8.270 nan 0.000 0.499 172 L N -1.893 119.315 121.223 -0.025 0.000 7.212 172 L HA -0.456 3.885 4.340 0.002 0.000 0.055 172 L C 0.989 177.814 176.870 -0.075 0.000 1.466 172 L CA 1.587 56.394 54.840 -0.056 0.000 1.613 172 L CB -1.161 40.854 42.059 -0.072 0.000 2.769 172 L HN 0.801 nan 8.230 nan 0.000 1.110 173 N N -1.738 116.895 118.700 -0.113 0.000 3.148 173 N HA -0.152 4.589 4.740 0.002 0.000 0.235 173 N C -0.568 174.847 175.510 -0.159 0.000 1.040 173 N CA 0.751 53.731 53.050 -0.117 0.000 0.920 173 N CB -1.598 36.843 38.487 -0.077 0.000 1.100 173 N HN 0.542 nan 8.380 nan 0.000 0.537 174 L N 1.921 123.002 121.223 -0.237 0.000 2.919 174 L HA -0.023 4.318 4.340 0.002 0.000 0.289 174 L C -0.148 176.557 176.870 -0.276 0.000 1.050 174 L CA 1.364 56.008 54.840 -0.326 0.000 1.071 174 L CB -0.067 41.651 42.059 -0.568 0.000 1.499 174 L HN 0.101 nan 8.230 nan 0.000 0.443 175 E N 4.950 125.043 120.200 -0.179 0.000 2.149 175 E HA 0.498 4.849 4.350 0.002 0.000 0.255 175 E C 0.140 176.683 176.600 -0.095 0.000 0.888 175 E CA -0.201 56.119 56.400 -0.133 0.000 0.742 175 E CB 1.245 30.892 29.700 -0.088 0.000 1.164 175 E HN 0.646 nan 8.360 nan 0.000 0.422 203 S N 0.817 116.548 115.700 0.051 0.000 2.847 203 S HA 0.307 4.778 4.470 0.002 0.000 0.254 203 S C -0.076 174.569 174.600 0.074 0.000 1.039 203 S CA -0.178 58.051 58.200 0.048 0.000 1.113 203 S CB -0.398 62.821 63.200 0.033 0.000 1.092 203 S HN 1.037 nan 8.310 nan 0.000 0.620 204 F N 3.787 123.706 119.950 -0.051 0.000 2.612 204 F HA 0.277 4.805 4.527 0.002 0.000 0.389 204 F C 0.524 176.266 175.800 -0.097 0.000 1.055 204 F CA -0.122 57.842 58.000 -0.060 0.000 1.232 204 F CB 0.012 38.958 39.000 -0.089 0.000 1.044 204 F HN 0.424 nan 8.300 nan 0.000 0.560 205 C N 3.710 122.665 119.300 -0.575 0.000 3.161 205 C HA 0.453 4.914 4.460 0.002 0.000 0.330 205 C C 1.152 175.784 174.990 -0.597 0.000 1.396 205 C CA -1.286 57.467 59.018 -0.443 0.000 1.536 205 C CB 0.354 27.996 27.740 -0.163 0.000 1.978 205 C HN 1.016 nan 8.230 nan 0.000 0.454 206 W N 0.806 121.910 121.300 -0.328 0.000 2.321 206 W HA -0.108 4.553 4.660 0.002 0.000 0.306 206 W C 2.254 178.552 176.519 -0.369 0.000 1.217 206 W CA 1.891 58.960 57.345 -0.461 0.000 1.257 206 W CB -0.467 28.729 29.460 -0.439 0.000 1.145 206 W HN 0.688 nan 8.180 nan 0.000 0.509 207 N N 0.214 118.949 118.700 0.058 0.000 2.223 207 N HA -0.153 4.588 4.740 0.002 0.000 0.185 207 N C 0.945 176.445 175.510 -0.017 0.000 1.016 207 N CA 1.641 54.746 53.050 0.092 0.000 0.863 207 N CB -0.715 37.811 38.487 0.064 0.000 0.983 207 N HN 0.187 nan 8.380 nan 0.000 0.429 208 D N 0.896 121.176 120.400 -0.199 0.000 2.263 208 D HA -0.065 4.576 4.640 0.002 0.000 0.208 208 D C 2.037 178.336 176.300 -0.003 0.000 0.971 208 D CA 0.178 54.087 54.000 -0.152 0.000 0.867 208 D CB -0.174 40.312 40.800 -0.524 0.000 0.929 208 D HN 0.275 nan 8.370 nan 0.000 0.492 209 L N 0.466 121.650 121.223 -0.065 0.000 2.083 209 L HA -0.162 4.178 4.340 0.002 0.000 0.209 209 L C 2.296 179.273 176.870 0.179 0.000 1.083 209 L CA 0.845 55.784 54.840 0.166 0.000 0.752 209 L CB -0.176 41.971 42.059 0.148 0.000 0.899 209 L HN -0.019 nan 8.230 nan 0.000 0.433 210 S N -0.095 115.691 115.700 0.143 0.000 2.382 210 S HA -0.149 4.322 4.470 0.002 0.000 0.228 210 S C 1.822 176.417 174.600 -0.009 0.000 1.027 210 S CA 1.041 59.289 58.200 0.080 0.000 0.991 210 S CB -0.194 63.040 63.200 0.055 0.000 0.823 210 S HN 0.169 nan 8.310 nan 0.000 0.469 211 L N 1.285 122.456 121.223 -0.087 0.000 2.056 211 L HA 0.037 4.378 4.340 0.002 0.000 0.207 211 L C 2.185 178.909 176.870 -0.243 0.000 1.078 211 L CA 1.299 55.936 54.840 -0.338 0.000 0.749 211 L CB -0.780 40.808 42.059 -0.785 0.000 0.901 211 L HN 0.287 nan 8.230 nan 0.000 0.433 212 L N -0.969 120.314 121.223 0.100 0.000 2.056 212 L HA -0.260 4.081 4.340 0.002 0.000 0.207 212 L C 2.534 179.491 176.870 0.144 0.000 1.078 212 L CA 1.220 56.243 54.840 0.307 0.000 0.749 212 L CB -0.160 42.168 42.059 0.449 0.000 0.901 212 L HN 0.390 nan 8.230 nan 0.000 0.433 213 Q N -0.756 119.107 119.800 0.105 0.000 2.297 213 Q HA -0.197 4.144 4.340 0.002 0.000 0.208 213 Q C 2.229 178.248 176.000 0.032 0.000 0.981 213 Q CA 1.645 57.488 55.803 0.067 0.000 0.876 213 Q CB -0.096 28.683 28.738 0.068 0.000 0.921 213 Q HN 0.673 nan 8.270 nan 0.000 0.446 214 S N 0.748 116.450 115.700 0.003 0.000 2.414 214 S HA -0.054 4.417 4.470 0.002 0.000 0.227 214 S C 1.643 176.243 174.600 -0.000 0.000 1.022 214 S CA 0.428 58.618 58.200 -0.018 0.000 0.958 214 S CB -0.316 62.845 63.200 -0.064 0.000 0.797 214 S HN 0.518 nan 8.310 nan 0.000 0.493 215 I N 0.001 120.584 120.570 0.023 0.000 3.862 215 I HA 0.481 4.651 4.170 0.002 0.000 0.328 215 I C 0.039 176.189 176.117 0.056 0.000 1.474 215 I CA -0.357 60.971 61.300 0.048 0.000 1.215 215 I CB -0.163 37.891 38.000 0.091 0.000 1.183 215 I HN 0.186 nan 8.210 nan 0.000 0.413 216 T N 1.049 115.628 114.554 0.042 0.000 3.128 216 T HA 0.355 4.706 4.350 0.002 0.000 0.363 216 T C 0.087 174.803 174.700 0.027 0.000 1.610 216 T CA -0.673 61.449 62.100 0.036 0.000 1.126 216 T CB 1.241 70.135 68.868 0.042 0.000 1.416 216 T HN 0.600 nan 8.240 nan 0.000 0.480 217 R N 3.259 123.772 120.500 0.023 0.000 2.362 217 R HA 0.496 4.837 4.340 0.002 0.000 0.227 217 R C 0.639 176.949 176.300 0.016 0.000 0.905 217 R CA -0.160 55.952 56.100 0.019 0.000 1.067 217 R CB -0.347 29.965 30.300 0.020 0.000 1.078 217 R HN 0.436 nan 8.270 nan 0.000 0.516 218 L N 3.519 124.751 121.223 0.013 0.000 2.426 218 L HA 0.272 4.612 4.340 0.002 0.000 0.271 218 L C -1.748 175.104 176.870 -0.030 0.000 1.169 218 L CA -2.035 52.804 54.840 -0.002 0.000 0.836 218 L CB 0.372 42.430 42.059 -0.002 0.000 1.112 218 L HN 0.048 nan 8.230 nan 0.000 0.465 219 P HA 0.165 nan 4.420 nan 0.000 0.271 219 P C -0.782 176.433 177.300 -0.142 0.000 1.216 219 P CA 0.016 63.067 63.100 -0.082 0.000 0.776 219 P CB 0.972 32.617 31.700 -0.090 0.000 0.881 220 I N 3.257 123.771 120.570 -0.094 0.000 2.354 220 I HA 0.296 4.466 4.170 0.002 0.000 0.292 220 I C 0.126 176.178 176.117 -0.108 0.000 0.989 220 I CA -0.884 60.353 61.300 -0.104 0.000 1.188 220 I CB 1.173 39.159 38.000 -0.023 0.000 1.342 220 I HN 0.136 nan 8.210 nan 0.000 0.457 221 I N 7.226 127.697 120.570 -0.166 0.000 2.362 221 I HA 0.269 4.440 4.170 0.002 0.000 0.289 221 I C -0.524 175.546 176.117 -0.078 0.000 0.994 221 I CA -0.410 60.830 61.300 -0.100 0.000 1.158 221 I CB 1.399 39.314 38.000 -0.141 0.000 1.315 221 I HN 0.263 nan 8.210 nan 0.000 0.451 222 L N 6.814 128.024 121.223 -0.022 0.000 2.281 222 L HA 0.401 4.742 4.340 0.002 0.000 0.285 222 L C 0.159 177.009 176.870 -0.033 0.000 1.074 222 L CA -0.177 54.641 54.840 -0.038 0.000 0.817 222 L CB 0.550 42.615 42.059 0.010 0.000 1.168 222 L HN 0.495 nan 8.230 nan 0.000 0.434 223 K N 2.199 122.550 120.400 -0.080 0.000 2.307 223 K HA 0.623 4.944 4.320 0.002 0.000 0.263 223 K C 0.530 177.108 176.600 -0.037 0.000 0.973 223 K CA 0.219 56.462 56.287 -0.073 0.000 0.846 223 K CB 0.902 33.315 32.500 -0.145 0.000 1.100 223 K HN 0.686 nan 8.250 nan 0.000 0.438 224 G N 3.914 112.716 108.800 0.002 0.000 2.227 224 G HA2 -0.147 3.814 3.960 0.002 0.000 0.168 224 G HA3 -0.147 3.814 3.960 0.002 0.000 0.168 224 G C 0.000 174.927 174.900 0.044 0.000 1.006 224 G CA -0.509 44.613 45.100 0.035 0.000 0.684 224 G HN 0.573 nan 8.290 nan 0.000 0.489 225 I N 1.348 121.947 120.570 0.049 0.000 2.556 225 I HA 0.263 4.434 4.170 0.002 0.000 0.284 225 I C 1.475 177.630 176.117 0.064 0.000 1.114 225 I CA 0.346 61.691 61.300 0.074 0.000 1.418 225 I CB 0.966 39.024 38.000 0.096 0.000 1.394 225 I HN 0.069 nan 8.210 nan 0.000 0.552 226 L N 4.955 126.217 121.223 0.066 0.000 2.878 226 L HA 0.146 4.487 4.340 0.002 0.000 0.253 226 L C 0.590 177.489 176.870 0.048 0.000 1.135 226 L CA 0.122 54.992 54.840 0.051 0.000 0.943 226 L CB 0.520 42.606 42.059 0.046 0.000 1.307 226 L HN 0.689 nan 8.230 nan 0.000 0.545 227 T N -3.722 110.868 114.554 0.061 0.000 2.924 227 T HA 0.265 4.616 4.350 0.002 0.000 0.291 227 T C 0.758 175.488 174.700 0.050 0.000 1.045 227 T CA -0.789 61.342 62.100 0.052 0.000 1.015 227 T CB 2.155 71.056 68.868 0.056 0.000 1.103 227 T HN 0.151 nan 8.240 nan 0.000 0.496 228 K N 0.624 121.043 120.400 0.032 0.000 2.211 228 K HA -0.075 4.246 4.320 0.002 0.000 0.203 228 K C 1.363 177.972 176.600 0.014 0.000 1.050 228 K CA 1.193 57.492 56.287 0.021 0.000 0.945 228 K CB -0.188 32.318 32.500 0.009 0.000 0.732 228 K HN 0.560 nan 8.250 nan 0.000 0.451 229 E N 1.710 121.920 120.200 0.017 0.000 2.051 229 E HA -0.164 4.187 4.350 0.002 0.000 0.192 229 E C 1.598 178.195 176.600 -0.005 0.000 0.991 229 E CA 1.670 58.068 56.400 -0.003 0.000 0.799 229 E CB -0.208 29.497 29.700 0.009 0.000 0.748 229 E HN 0.348 nan 8.360 nan 0.000 0.449 230 D N -0.434 120.013 120.400 0.080 0.000 2.269 230 D HA -0.010 4.631 4.640 0.002 0.000 0.208 230 D C 1.640 178.040 176.300 0.167 0.000 0.963 230 D CA 1.077 55.196 54.000 0.199 0.000 0.864 230 D CB -0.153 40.840 40.800 0.323 0.000 0.936 230 D HN 0.198 nan 8.370 nan 0.000 0.505 231 A N 0.846 123.721 122.820 0.092 0.000 1.929 231 A HA -0.132 4.188 4.320 0.002 0.000 0.216 231 A C 2.025 179.622 177.584 0.022 0.000 1.176 231 A CA 0.989 53.070 52.037 0.074 0.000 0.628 231 A CB -0.141 18.887 19.000 0.046 0.000 0.816 231 A HN 0.003 nan 8.150 nan 0.000 0.444 232 E N 0.319 120.502 120.200 -0.029 0.000 2.047 232 E HA -0.127 4.224 4.350 0.002 0.000 0.191 232 E C 2.071 178.591 176.600 -0.134 0.000 0.987 232 E CA 0.943 57.302 56.400 -0.069 0.000 0.799 232 E CB -0.502 29.150 29.700 -0.080 0.000 0.752 232 E HN 0.658 nan 8.360 nan 0.000 0.449 233 L N 0.606 121.656 121.223 -0.287 0.000 2.079 233 L HA -0.182 4.159 4.340 0.002 0.000 0.210 233 L C 2.542 179.206 176.870 -0.344 0.000 1.081 233 L CA 1.073 55.552 54.840 -0.602 0.000 0.752 233 L CB -0.568 40.559 42.059 -1.553 0.000 0.896 233 L HN 0.069 nan 8.230 nan 0.000 0.433 234 A N -0.101 122.692 122.820 -0.045 0.000 1.902 234 A HA -0.224 4.097 4.320 0.002 0.000 0.217 234 A C 2.300 179.990 177.584 0.176 0.000 1.181 234 A CA 1.747 53.957 52.037 0.290 0.000 0.623 234 A CB -0.414 18.755 19.000 0.282 0.000 0.818 234 A HN 0.348 nan 8.150 nan 0.000 0.443 235 M N -0.947 118.696 119.600 0.072 0.000 2.200 235 M HA -0.104 4.377 4.480 0.002 0.000 0.265 235 M C 2.018 178.331 176.300 0.021 0.000 1.066 235 M CA 1.361 56.686 55.300 0.042 0.000 1.127 235 M CB -0.323 32.282 32.600 0.009 0.000 1.379 235 M HN 0.310 nan 8.290 nan 0.000 0.420 236 K N -0.540 119.850 120.400 -0.017 0.000 2.209 236 K HA -0.116 4.204 4.320 0.002 0.000 0.204 236 K C 1.271 177.789 176.600 -0.138 0.000 1.048 236 K CA 0.825 57.055 56.287 -0.095 0.000 0.940 236 K CB -0.109 32.291 32.500 -0.166 0.000 0.729 236 K HN 0.498 nan 8.250 nan 0.000 0.451 237 H N 0.828 119.901 119.070 0.004 0.000 2.524 237 H HA 0.117 4.674 4.556 0.001 0.000 0.280 237 H C -0.288 175.083 175.328 0.073 0.000 1.018 237 H CA -0.074 56.016 56.048 0.071 0.000 1.165 237 H CB 0.134 30.012 29.762 0.192 0.000 1.411 237 H HN 0.207 nan 8.280 nan 0.000 0.569 238 N N 1.302 120.070 118.700 0.115 0.000 2.688 238 N HA -0.155 4.586 4.740 0.002 0.000 0.258 238 N C 0.283 175.851 175.510 0.097 0.000 1.016 238 N CA 0.771 53.868 53.050 0.079 0.000 0.747 238 N CB -1.542 36.971 38.487 0.043 0.000 0.895 238 N HN 0.228 nan 8.380 nan 0.000 0.543 239 V N -2.310 117.674 119.914 0.116 0.000 2.997 239 V HA 0.326 4.446 4.120 0.002 0.000 0.311 239 V C 1.358 177.485 176.094 0.055 0.000 1.066 239 V CA -0.401 61.955 62.300 0.092 0.000 1.039 239 V CB 1.678 33.570 31.823 0.115 0.000 1.081 239 V HN 0.042 nan 8.190 nan 0.000 0.467 240 Q N 1.349 121.166 119.800 0.028 0.000 2.398 240 Q HA 0.470 4.811 4.340 0.002 0.000 0.204 240 Q C 0.714 176.734 176.000 0.034 0.000 0.932 240 Q CA 1.025 56.842 55.803 0.023 0.000 0.916 240 Q CB 0.499 29.238 28.738 0.002 0.000 1.024 240 Q HN 1.197 nan 8.270 nan 0.000 0.504 241 G N -0.872 107.947 108.800 0.031 0.000 2.547 241 G HA2 0.595 4.556 3.960 0.002 0.000 0.291 241 G HA3 0.595 4.556 3.960 0.002 0.000 0.291 241 G C -1.666 173.254 174.900 0.033 0.000 1.471 241 G CA -0.765 44.351 45.100 0.027 0.000 0.798 241 G HN 0.015 nan 8.290 nan 0.000 0.504 242 I N 0.294 120.845 120.570 -0.032 0.000 2.545 242 I HA 0.444 4.615 4.170 0.002 0.000 0.292 242 I C -0.541 175.619 176.117 0.073 0.000 1.040 242 I CA -1.193 60.120 61.300 0.023 0.000 1.068 242 I CB 2.568 40.576 38.000 0.013 0.000 1.251 242 I HN 0.183 nan 8.210 nan 0.000 0.424 243 V N 6.771 126.751 119.914 0.110 0.000 2.293 243 V HA 0.213 4.334 4.120 0.002 0.000 0.275 243 V C 0.143 176.280 176.094 0.071 0.000 1.021 243 V CA -0.702 61.676 62.300 0.131 0.000 0.815 243 V CB 1.415 33.236 31.823 -0.002 0.000 1.025 243 V HN 0.399 nan 8.190 nan 0.000 0.448 244 V N 5.037 125.003 119.914 0.087 0.000 2.485 244 V HA 0.410 4.531 4.120 0.002 0.000 0.287 244 V C 0.524 176.655 176.094 0.062 0.000 1.022 244 V CA 0.804 63.144 62.300 0.065 0.000 1.067 244 V CB 0.991 32.851 31.823 0.061 0.000 0.967 244 V HN 0.962 nan 8.190 nan 0.000 0.479 245 S N 3.701 119.430 115.700 0.047 0.000 2.567 245 S HA 0.481 4.952 4.470 0.002 0.000 0.270 245 S C -0.356 174.279 174.600 0.059 0.000 1.152 245 S CA -0.489 57.737 58.200 0.044 0.000 0.835 245 S CB 1.702 64.910 63.200 0.013 0.000 1.115 245 S HN 0.856 nan 8.310 nan 0.000 0.459 246 N N 1.096 119.839 118.700 0.071 0.000 2.351 246 N HA 0.228 4.969 4.740 0.002 0.000 0.254 246 N C -0.105 175.506 175.510 0.168 0.000 1.241 246 N CA -0.062 53.046 53.050 0.096 0.000 0.883 246 N CB -0.481 38.048 38.487 0.071 0.000 1.202 246 N HN 0.875 nan 8.380 nan 0.000 0.512 247 H N 0.375 119.459 119.070 0.023 0.000 2.791 247 H HA -0.136 4.420 4.556 0.002 0.000 0.302 247 H C 1.188 176.536 175.328 0.033 0.000 1.198 247 H CA 0.811 56.872 56.048 0.022 0.000 1.145 247 H CB -1.342 28.436 29.762 0.027 0.000 1.385 247 H HN 0.676 nan 8.280 nan 0.000 0.409 248 G N -0.705 108.158 108.800 0.105 0.000 2.258 248 G HA2 -0.079 3.882 3.960 0.002 0.000 0.274 248 G HA3 -0.079 3.882 3.960 0.002 0.000 0.274 248 G C 1.450 176.469 174.900 0.199 0.000 1.021 248 G CA 1.213 46.386 45.100 0.121 0.000 0.798 248 G HN 1.833 nan 8.290 nan 0.000 0.507 249 G N -1.361 107.541 108.800 0.169 0.000 2.179 249 G HA2 -0.323 3.638 3.960 0.002 0.000 0.257 249 G HA3 -0.323 3.638 3.960 0.002 0.000 0.257 249 G C 0.903 175.878 174.900 0.124 0.000 1.010 249 G CA 1.231 46.426 45.100 0.159 0.000 0.736 249 G HN 1.015 nan 8.290 nan 0.000 0.513 250 R N -1.114 119.461 120.500 0.125 0.000 2.312 250 R HA 0.214 4.555 4.340 0.002 0.000 0.205 250 R C 2.033 178.322 176.300 -0.018 0.000 0.904 250 R CA 0.579 56.715 56.100 0.059 0.000 1.052 250 R CB 0.086 30.457 30.300 0.118 0.000 1.014 250 R HN 0.402 nan 8.270 nan 0.000 0.503 251 Q N 0.239 120.023 119.800 -0.028 0.000 2.968 251 Q HA 0.211 4.552 4.340 0.002 0.000 0.245 251 Q C 0.214 176.196 176.000 -0.030 0.000 1.136 251 Q CA -0.285 55.465 55.803 -0.088 0.000 0.410 251 Q CB -0.255 28.385 28.738 -0.164 0.000 5.262 251 Q HN 0.127 nan 8.270 nan 0.000 0.356 252 L N 3.229 124.444 121.223 -0.013 0.000 2.315 252 L HA 0.116 4.457 4.340 0.002 0.000 0.283 252 L C -0.361 176.522 176.870 0.021 0.000 1.089 252 L CA -0.031 54.811 54.840 0.004 0.000 0.833 252 L CB 0.436 42.501 42.059 0.009 0.000 1.170 252 L HN 0.376 nan 8.230 nan 0.000 0.442 253 D N 3.412 123.825 120.400 0.022 0.000 2.387 253 D HA 0.117 4.758 4.640 0.002 0.000 0.251 253 D C 0.180 176.500 176.300 0.033 0.000 1.141 253 D CA 0.281 54.303 54.000 0.035 0.000 0.987 253 D CB 0.754 41.575 40.800 0.035 0.000 1.116 253 D HN 0.614 nan 8.370 nan 0.000 0.491 254 E N -1.387 118.836 120.200 0.039 0.000 2.694 254 E HA -0.167 4.184 4.350 0.002 0.000 0.272 254 E C -0.026 176.592 176.600 0.029 0.000 1.040 254 E CA 0.303 56.722 56.400 0.033 0.000 0.809 254 E CB -2.178 27.539 29.700 0.028 0.000 1.389 254 E HN 0.311 nan 8.360 nan 0.000 0.413 255 V N -3.358 116.574 119.914 0.031 0.000 3.302 255 V HA 0.621 4.742 4.120 0.002 0.000 0.316 255 V C 0.928 177.036 176.094 0.022 0.000 1.111 255 V CA -0.773 61.544 62.300 0.028 0.000 1.029 255 V CB 1.908 33.750 31.823 0.032 0.000 1.170 255 V HN 0.080 nan 8.190 nan 0.000 0.452 256 S N 0.797 116.507 115.700 0.017 0.000 2.584 256 S HA 0.545 5.016 4.470 0.002 0.000 0.270 256 S C 0.425 175.023 174.600 -0.003 0.000 1.346 256 S CA 0.120 58.322 58.200 0.004 0.000 1.018 256 S CB 0.765 63.966 63.200 0.000 0.000 0.899 256 S HN 1.442 nan 8.310 nan 0.000 0.542 257 A N 1.763 124.567 122.820 -0.026 0.000 2.425 257 A HA 0.327 4.648 4.320 0.002 0.000 0.249 257 A C 1.487 179.031 177.584 -0.067 0.000 1.084 257 A CA -0.026 51.981 52.037 -0.050 0.000 0.781 257 A CB -0.016 18.929 19.000 -0.091 0.000 1.019 257 A HN 0.976 nan 8.150 nan 0.000 0.490 258 S N 2.289 117.957 115.700 -0.053 0.000 2.387 258 S HA -0.230 4.241 4.470 0.002 0.000 0.230 258 S C 1.603 176.143 174.600 -0.101 0.000 1.035 258 S CA 1.665 59.841 58.200 -0.039 0.000 1.014 258 S CB -0.541 62.666 63.200 0.011 0.000 0.836 258 S HN 0.847 nan 8.310 nan 0.000 0.466 259 I N 2.364 122.779 120.570 -0.259 0.000 2.676 259 I HA -0.042 4.129 4.170 0.002 0.000 0.259 259 I C 1.161 177.141 176.117 -0.228 0.000 1.194 259 I CA 1.024 62.096 61.300 -0.381 0.000 1.473 259 I CB -0.371 36.999 38.000 -1.049 0.000 1.096 259 I HN 0.093 nan 8.210 nan 0.000 0.443 260 D N 0.379 120.677 120.400 -0.169 0.000 2.216 260 D HA 0.101 4.742 4.640 0.002 0.000 0.208 260 D C 2.238 178.512 176.300 -0.043 0.000 0.960 260 D CA 1.210 55.154 54.000 -0.093 0.000 0.861 260 D CB -0.115 40.641 40.800 -0.074 0.000 0.985 260 D HN 0.380 nan 8.370 nan 0.000 0.493 261 A N 1.353 124.152 122.820 -0.035 0.000 2.015 261 A HA -0.088 4.233 4.320 0.002 0.000 0.219 261 A C 2.199 179.785 177.584 0.003 0.000 1.163 261 A CA 0.532 52.565 52.037 -0.006 0.000 0.646 261 A CB -0.715 18.288 19.000 0.005 0.000 0.806 261 A HN 0.231 nan 8.150 nan 0.000 0.448 262 L N -0.348 120.872 121.223 -0.005 0.000 2.021 262 L HA -0.293 4.048 4.340 0.002 0.000 0.215 262 L C 2.799 179.681 176.870 0.021 0.000 1.074 262 L CA 2.059 56.907 54.840 0.013 0.000 0.760 262 L CB -0.437 41.629 42.059 0.011 0.000 0.889 262 L HN 0.475 nan 8.230 nan 0.000 0.433 263 R N -0.071 120.441 120.500 0.020 0.000 2.096 263 R HA -0.252 4.089 4.340 0.002 0.000 0.240 263 R C 2.058 178.375 176.300 0.028 0.000 1.139 263 R CA 2.076 58.198 56.100 0.036 0.000 0.952 263 R CB -0.551 29.779 30.300 0.050 0.000 0.854 263 R HN 0.660 nan 8.270 nan 0.000 0.436 264 E N 0.714 120.926 120.200 0.021 0.000 2.208 264 E HA -0.085 4.266 4.350 0.002 0.000 0.193 264 E C 1.861 178.471 176.600 0.016 0.000 0.988 264 E CA 0.987 57.397 56.400 0.017 0.000 0.828 264 E CB -0.098 29.611 29.700 0.016 0.000 0.763 264 E HN 0.072 nan 8.360 nan 0.000 0.478 265 V N 1.188 121.114 119.914 0.020 0.000 2.379 265 V HA -0.196 3.925 4.120 0.002 0.000 0.245 265 V C 2.422 178.524 176.094 0.014 0.000 1.044 265 V CA 1.267 63.580 62.300 0.021 0.000 1.036 265 V CB 0.002 31.841 31.823 0.027 0.000 0.664 265 V HN 0.212 nan 8.190 nan 0.000 0.453 266 V N 0.322 120.245 119.914 0.015 0.000 2.343 266 V HA -0.242 3.879 4.120 0.002 0.000 0.247 266 V C 2.684 178.782 176.094 0.007 0.000 1.051 266 V CA 2.009 64.316 62.300 0.011 0.000 1.036 266 V CB -0.930 30.906 31.823 0.022 0.000 0.654 266 V HN 0.560 nan 8.190 nan 0.000 0.451 267 A N -0.337 122.488 122.820 0.008 0.000 1.972 267 A HA -0.064 4.257 4.320 0.002 0.000 0.219 267 A C 2.357 179.939 177.584 -0.003 0.000 1.169 267 A CA 1.964 54.001 52.037 0.000 0.000 0.635 267 A CB -0.561 18.438 19.000 -0.001 0.000 0.810 267 A HN 0.563 nan 8.150 nan 0.000 0.446 268 A N -0.758 122.062 122.820 -0.001 0.000 1.898 268 A HA 0.104 4.425 4.320 0.002 0.000 0.214 268 A C 2.134 179.715 177.584 -0.005 0.000 1.183 268 A CA 1.455 53.489 52.037 -0.004 0.000 0.622 268 A CB -0.737 18.263 19.000 -0.000 0.000 0.824 268 A HN 0.345 nan 8.150 nan 0.000 0.444 269 V N -0.132 119.781 119.914 -0.002 0.000 2.626 269 V HA -0.188 3.933 4.120 0.002 0.000 0.252 269 V C 0.921 177.011 176.094 -0.006 0.000 1.067 269 V CA 1.643 63.940 62.300 -0.004 0.000 1.081 269 V CB -0.993 30.826 31.823 -0.007 0.000 0.686 269 V HN 0.701 nan 8.190 nan 0.000 0.468 270 K N -0.257 120.140 120.400 -0.005 0.000 3.071 270 K HA -0.276 4.044 4.320 0.002 0.000 0.262 270 K C 1.044 177.642 176.600 -0.003 0.000 0.977 270 K CA 0.363 56.647 56.287 -0.005 0.000 0.721 270 K CB -1.937 30.559 32.500 -0.008 0.000 1.293 270 K HN 0.823 nan 8.250 nan 0.000 0.475 271 G N 0.205 109.003 108.800 -0.003 0.000 2.189 271 G HA2 -0.422 3.539 3.960 0.002 0.000 0.267 271 G HA3 -0.422 3.539 3.960 0.002 0.000 0.267 271 G C 0.776 175.676 174.900 0.001 0.000 0.975 271 G CA 1.005 46.105 45.100 -0.000 0.000 0.644 271 G HN 0.476 nan 8.290 nan 0.000 0.537 272 K N 0.287 120.686 120.400 -0.001 0.000 2.057 272 K HA 0.055 4.376 4.320 0.002 0.000 0.207 272 K C 1.455 178.057 176.600 0.004 0.000 1.049 272 K CA 1.603 57.891 56.287 0.002 0.000 0.931 272 K CB -0.187 32.314 32.500 0.000 0.000 0.714 272 K HN 0.878 nan 8.250 nan 0.000 0.440 273 I N -2.037 118.531 120.570 -0.004 0.000 3.042 273 I HA 0.341 4.512 4.170 0.002 0.000 0.310 273 I C -1.201 174.887 176.117 -0.049 0.000 1.117 273 I CA -1.210 60.084 61.300 -0.009 0.000 1.003 273 I CB 2.056 40.054 38.000 -0.004 0.000 1.228 273 I HN -0.132 nan 8.210 nan 0.000 0.443 274 E N 2.228 122.384 120.200 -0.073 0.000 2.360 274 E HA 0.370 4.721 4.350 0.002 0.000 0.269 274 E C -1.063 175.255 176.600 -0.471 0.000 1.022 274 E CA -0.455 55.825 56.400 -0.200 0.000 0.887 274 E CB 1.902 31.538 29.700 -0.108 0.000 0.990 274 E HN 0.359 nan 8.360 nan 0.000 0.426 275 V N 4.360 124.016 119.914 -0.429 0.000 2.448 275 V HA 0.331 4.452 4.120 0.002 0.000 0.295 275 V C -0.825 175.056 176.094 -0.356 0.000 1.025 275 V CA -0.687 61.385 62.300 -0.380 0.000 0.859 275 V CB 0.349 32.100 31.823 -0.121 0.000 0.988 275 V HN 0.557 nan 8.190 nan 0.000 0.431 276 Y N 4.333 124.739 120.300 0.177 0.000 2.675 276 Y HA 0.918 5.469 4.550 0.002 0.000 0.328 276 Y C 0.108 176.118 175.900 0.183 0.000 1.092 276 Y CA -1.374 56.869 58.100 0.238 0.000 1.190 276 Y CB 1.866 40.581 38.460 0.426 0.000 1.350 276 Y HN 0.689 nan 8.280 nan 0.000 0.525 277 M N 0.327 120.171 119.600 0.408 0.000 2.603 277 M HA 0.604 5.085 4.480 0.002 0.000 0.275 277 M C -2.350 174.114 176.300 0.273 0.000 1.226 277 M CA -0.614 54.841 55.300 0.259 0.000 0.870 277 M CB 2.337 35.050 32.600 0.187 0.000 1.716 277 M HN 0.567 nan 8.290 nan 0.000 0.482 278 D N -0.112 120.397 120.400 0.182 0.000 2.579 278 D HA 0.827 5.468 4.640 0.002 0.000 0.257 278 D C -0.429 175.944 176.300 0.121 0.000 1.176 278 D CA 0.115 54.209 54.000 0.157 0.000 0.914 278 D CB 1.636 42.504 40.800 0.113 0.000 1.431 278 D HN 1.654 nan 8.370 nan 0.000 0.454 279 G N -1.331 107.531 108.800 0.104 0.000 2.992 279 G HA2 0.481 4.441 3.960 0.002 0.000 0.677 279 G HA3 0.481 4.441 3.960 0.002 0.000 0.677 279 G C 0.743 175.749 174.900 0.177 0.000 1.191 279 G CA 0.399 45.556 45.100 0.094 0.000 1.178 279 G HN 1.810 nan 8.290 nan 0.000 0.506 280 G N -0.831 108.030 108.800 0.102 0.000 2.179 280 G HA2 -0.031 3.930 3.960 0.002 0.000 0.260 280 G HA3 -0.031 3.930 3.960 0.002 0.000 0.260 280 G C 0.707 175.651 174.900 0.072 0.000 0.977 280 G CA 0.583 45.768 45.100 0.141 0.000 0.641 280 G HN 1.917 nan 8.290 nan 0.000 0.533 281 V N 1.534 121.446 119.914 -0.004 0.000 2.446 281 V HA 0.412 4.533 4.120 0.002 0.000 0.276 281 V C 1.352 177.341 176.094 -0.174 0.000 1.030 281 V CA 0.475 62.627 62.300 -0.245 0.000 1.033 281 V CB 1.147 32.887 31.823 -0.138 0.000 0.993 281 V HN 0.399 nan 8.190 nan 0.000 0.477 282 R N 2.010 122.389 120.500 -0.203 0.000 2.635 282 R HA 0.229 4.570 4.340 0.002 0.000 0.241 282 R C 0.561 176.823 176.300 -0.064 0.000 0.941 282 R CA 0.091 56.155 56.100 -0.060 0.000 1.014 282 R CB 0.968 31.288 30.300 0.033 0.000 1.517 282 R HN 0.627 nan 8.270 nan 0.000 0.594 283 T N -1.706 112.765 114.554 -0.138 0.000 2.883 283 T HA 0.465 4.816 4.350 0.002 0.000 0.296 283 T C 1.034 175.660 174.700 -0.123 0.000 1.117 283 T CA 0.052 62.095 62.100 -0.096 0.000 1.006 283 T CB 1.884 70.712 68.868 -0.067 0.000 1.191 283 T HN 0.139 nan 8.240 nan 0.000 0.508 284 G N 1.073 109.829 108.800 -0.073 0.000 2.529 284 G HA2 -0.282 3.679 3.960 0.002 0.000 0.219 284 G HA3 -0.282 3.679 3.960 0.002 0.000 0.219 284 G C 1.589 176.444 174.900 -0.074 0.000 1.177 284 G CA 2.186 47.248 45.100 -0.062 0.000 0.773 284 G HN 0.974 nan 8.290 nan 0.000 0.573 285 T N -1.151 113.363 114.554 -0.067 0.000 2.929 285 T HA -0.085 4.266 4.350 0.002 0.000 0.271 285 T C 1.747 176.394 174.700 -0.089 0.000 1.085 285 T CA 1.706 63.774 62.100 -0.053 0.000 1.125 285 T CB -0.230 68.623 68.868 -0.026 0.000 0.874 285 T HN 0.204 nan 8.240 nan 0.000 0.494 286 D N 1.340 121.598 120.400 -0.237 0.000 2.117 286 D HA -0.041 4.600 4.640 0.002 0.000 0.197 286 D C 2.350 178.508 176.300 -0.237 0.000 0.987 286 D CA 0.863 54.535 54.000 -0.547 0.000 0.829 286 D CB -0.493 39.653 40.800 -1.091 0.000 0.961 286 D HN 0.350 nan 8.370 nan 0.000 0.460 287 V N 1.504 121.320 119.914 -0.164 0.000 2.295 287 V HA -0.190 3.931 4.120 0.002 0.000 0.246 287 V C 2.650 178.748 176.094 0.006 0.000 1.049 287 V CA 0.988 63.255 62.300 -0.056 0.000 1.024 287 V CB -0.469 31.314 31.823 -0.067 0.000 0.648 287 V HN 0.231 nan 8.190 nan 0.000 0.447 288 L N -0.205 121.013 121.223 -0.008 0.000 2.013 288 L HA -0.275 4.066 4.340 0.002 0.000 0.212 288 L C 2.702 179.600 176.870 0.047 0.000 1.073 288 L CA 2.126 56.973 54.840 0.012 0.000 0.753 288 L CB -0.370 41.686 42.059 -0.004 0.000 0.890 288 L HN 0.365 nan 8.230 nan 0.000 0.432 289 K N -0.600 119.850 120.400 0.082 0.000 2.057 289 K HA -0.143 4.177 4.320 0.002 0.000 0.207 289 K C 2.082 178.776 176.600 0.156 0.000 1.049 289 K CA 1.318 57.682 56.287 0.128 0.000 0.931 289 K CB -0.226 32.405 32.500 0.219 0.000 0.714 289 K HN 0.381 nan 8.250 nan 0.000 0.440 290 A N 1.354 124.308 122.820 0.222 0.000 1.933 290 A HA -0.131 4.190 4.320 0.002 0.000 0.218 290 A C 2.105 179.765 177.584 0.127 0.000 1.175 290 A CA 1.282 53.438 52.037 0.198 0.000 0.628 290 A CB -0.574 18.573 19.000 0.246 0.000 0.814 290 A HN 0.149 nan 8.150 nan 0.000 0.444 291 L N -1.021 120.263 121.223 0.102 0.000 2.072 291 L HA -0.114 4.227 4.340 0.002 0.000 0.205 291 L C 3.068 179.980 176.870 0.070 0.000 1.079 291 L CA 0.930 55.818 54.840 0.080 0.000 0.752 291 L CB -0.539 41.554 42.059 0.057 0.000 0.906 291 L HN 0.409 nan 8.230 nan 0.000 0.436 292 A N -0.333 122.526 122.820 0.065 0.000 1.972 292 A HA -0.161 4.159 4.320 0.002 0.000 0.219 292 A C 1.985 179.620 177.584 0.085 0.000 1.169 292 A CA 1.330 53.405 52.037 0.063 0.000 0.635 292 A CB -0.446 18.581 19.000 0.046 0.000 0.810 292 A HN 0.282 nan 8.150 nan 0.000 0.446 293 L N -1.460 119.816 121.223 0.087 0.000 2.599 293 L HA 0.237 4.578 4.340 0.002 0.000 0.230 293 L C 1.696 178.615 176.870 0.082 0.000 1.141 293 L CA 1.211 56.109 54.840 0.097 0.000 0.877 293 L CB -0.403 41.703 42.059 0.079 0.000 1.009 293 L HN 0.649 nan 8.230 nan 0.000 0.447 294 G N -2.002 106.842 108.800 0.074 0.000 2.192 294 G HA2 -0.140 3.821 3.960 0.002 0.000 0.193 294 G HA3 -0.140 3.821 3.960 0.002 0.000 0.193 294 G C 0.531 175.466 174.900 0.058 0.000 0.999 294 G CA -0.067 45.068 45.100 0.059 0.000 0.659 294 G HN 0.611 nan 8.290 nan 0.000 0.503 295 A N -0.053 122.817 122.820 0.082 0.000 2.371 295 A HA 0.777 5.098 4.320 0.002 0.000 0.257 295 A C 1.249 178.911 177.584 0.130 0.000 1.089 295 A CA 0.961 53.062 52.037 0.107 0.000 0.794 295 A CB 0.694 19.786 19.000 0.154 0.000 1.029 295 A HN 0.460 nan 8.150 nan 0.000 0.488 296 R N 0.199 120.806 120.500 0.179 0.000 2.119 296 R HA 0.054 4.395 4.340 0.002 0.000 0.222 296 R C 0.451 176.905 176.300 0.258 0.000 1.088 296 R CA 1.790 58.032 56.100 0.236 0.000 0.984 296 R CB -0.725 29.778 30.300 0.338 0.000 0.884 296 R HN 1.268 nan 8.270 nan 0.000 0.447 297 C N -1.899 117.598 119.300 0.329 0.000 3.216 297 C HA 0.634 5.095 4.460 0.002 0.000 0.346 297 C C -1.020 174.061 174.990 0.152 0.000 1.384 297 C CA -1.617 57.481 59.018 0.133 0.000 1.208 297 C CB 0.130 27.846 27.740 -0.040 0.000 1.483 297 C HN 0.328 nan 8.230 nan 0.000 0.453 298 I N -1.148 119.408 120.570 -0.023 0.000 2.910 298 I HA 0.971 5.142 4.170 0.002 0.000 0.310 298 I C -1.119 174.888 176.117 -0.183 0.000 1.043 298 I CA -0.910 60.425 61.300 0.059 0.000 1.053 298 I CB 1.208 39.246 38.000 0.063 0.000 1.242 298 I HN 0.635 nan 8.210 nan 0.000 0.452 299 F N 3.035 122.958 119.950 -0.044 0.000 2.546 299 F HA 0.718 5.246 4.527 0.001 0.000 0.320 299 F C -0.540 175.201 175.800 -0.097 0.000 1.076 299 F CA -0.639 57.301 58.000 -0.100 0.000 0.928 299 F CB 1.929 40.867 39.000 -0.103 0.000 1.189 299 F HN 0.299 nan 8.300 nan 0.000 0.465 300 L N 1.718 122.950 121.223 0.016 0.000 2.317 300 L HA 0.632 4.973 4.340 0.002 0.000 0.281 300 L C 0.670 177.485 176.870 -0.091 0.000 1.024 300 L CA -0.339 54.454 54.840 -0.079 0.000 0.810 300 L CB 1.565 43.527 42.059 -0.161 0.000 1.240 300 L HN 0.870 nan 8.230 nan 0.000 0.427 301 G N 1.568 110.276 108.800 -0.152 0.000 2.543 301 G HA2 0.071 4.032 3.960 0.002 0.000 0.221 301 G HA3 0.071 4.032 3.960 0.002 0.000 0.221 301 G C 1.239 175.950 174.900 -0.315 0.000 1.902 301 G CA -0.172 44.823 45.100 -0.174 0.000 0.838 301 G HN 0.583 nan 8.290 nan 0.000 0.650 302 R N 1.156 121.393 120.500 -0.438 0.000 2.103 302 R HA -0.089 4.252 4.340 0.002 0.000 0.242 302 R C -0.083 175.427 176.300 -1.316 0.000 1.142 302 R CA 1.794 57.437 56.100 -0.761 0.000 0.960 302 R CB -1.203 28.668 30.300 -0.715 0.000 0.858 302 R HN 0.294 nan 8.270 nan 0.000 0.439 303 P HA -0.186 nan 4.420 nan 0.000 0.216 303 P C 1.090 178.123 177.300 -0.445 0.000 1.150 303 P CA 1.196 63.738 63.100 -0.931 0.000 0.843 303 P CB -0.046 31.361 31.700 -0.489 0.000 0.787 304 I N -1.533 118.797 120.570 -0.400 0.000 2.315 304 I HA -0.165 4.006 4.170 0.002 0.000 0.248 304 I C 2.242 178.205 176.117 -0.256 0.000 1.117 304 I CA 1.468 62.591 61.300 -0.295 0.000 1.404 304 I CB -1.487 36.355 38.000 -0.265 0.000 1.071 304 I HN 0.014 nan 8.210 nan 0.000 0.419 305 L N -1.250 119.805 121.223 -0.280 0.000 2.156 305 L HA -0.170 4.170 4.340 0.002 0.000 0.208 305 L C 2.586 179.550 176.870 0.157 0.000 1.095 305 L CA 0.888 55.656 54.840 -0.120 0.000 0.770 305 L CB -0.605 41.397 42.059 -0.095 0.000 0.914 305 L HN 0.275 nan 8.230 nan 0.000 0.439 306 W N 0.628 121.987 121.300 0.098 0.000 2.358 306 W HA -0.023 4.638 4.660 0.001 0.000 0.303 306 W C 2.489 179.142 176.519 0.223 0.000 1.208 306 W CA 0.984 58.467 57.345 0.229 0.000 1.274 306 W CB -1.587 28.036 29.460 0.272 0.000 1.138 306 W HN 0.149 nan 8.180 nan 0.000 0.515 307 G N 0.712 109.664 108.800 0.252 0.000 2.446 307 G HA2 -0.239 3.722 3.960 0.002 0.000 0.217 307 G HA3 -0.239 3.722 3.960 0.002 0.000 0.217 307 G C 1.711 176.644 174.900 0.056 0.000 1.168 307 G CA 1.102 46.241 45.100 0.065 0.000 0.771 307 G HN 0.169 nan 8.290 nan 0.000 0.551 308 L N 0.636 121.859 121.223 -0.000 0.000 2.012 308 L HA -0.121 4.220 4.340 0.002 0.000 0.210 308 L C 3.469 180.413 176.870 0.122 0.000 1.073 308 L CA 1.183 55.996 54.840 -0.045 0.000 0.748 308 L CB -0.508 41.573 42.059 0.037 0.000 0.891 308 L HN 0.330 nan 8.230 nan 0.000 0.431 309 A N -0.935 122.060 122.820 0.292 0.000 1.940 309 A HA -0.247 4.074 4.320 0.002 0.000 0.219 309 A C 2.360 180.175 177.584 0.384 0.000 1.176 309 A CA 2.070 54.345 52.037 0.398 0.000 0.631 309 A CB -1.064 18.179 19.000 0.405 0.000 0.814 309 A HN 0.576 nan 8.150 nan 0.000 0.446 310 C N -1.510 117.982 119.300 0.319 0.000 2.518 310 C HA 0.115 4.575 4.460 0.002 0.000 0.279 310 C C 1.750 176.809 174.990 0.114 0.000 1.279 310 C CA 1.159 60.344 59.018 0.279 0.000 1.703 310 C CB -0.641 27.245 27.740 0.244 0.000 2.072 310 C HN 0.613 nan 8.230 nan 0.000 0.487 311 K N -0.230 120.114 120.400 -0.093 0.000 2.761 311 K HA 0.366 4.687 4.320 0.002 0.000 0.196 311 K C 0.805 176.882 176.600 -0.872 0.000 1.134 311 K CA 0.527 56.618 56.287 -0.327 0.000 1.082 311 K CB 0.709 33.141 32.500 -0.113 0.000 0.768 311 K HN 0.433 nan 8.250 nan 0.000 0.475 312 G N 2.711 110.574 108.800 -1.563 0.000 2.596 312 G HA2 -0.446 3.515 3.960 0.002 0.000 0.295 312 G HA3 -0.446 3.515 3.960 0.002 0.000 0.295 312 G C 0.887 175.310 174.900 -0.796 0.000 1.240 312 G CA 0.766 44.663 45.100 -2.004 0.000 0.985 312 G HN 0.444 nan 8.290 nan 0.000 0.555 313 E N -0.093 119.783 120.200 -0.541 0.000 2.070 313 E HA -0.208 4.143 4.350 0.002 0.000 0.197 313 E C 2.008 178.472 176.600 -0.226 0.000 1.004 313 E CA 1.808 58.047 56.400 -0.269 0.000 0.805 313 E CB -0.262 29.352 29.700 -0.144 0.000 0.744 313 E HN 0.533 nan 8.360 nan 0.000 0.451 314 D N -0.505 119.766 120.400 -0.215 0.000 2.178 314 D HA -0.125 4.516 4.640 0.002 0.000 0.201 314 D C 1.806 178.034 176.300 -0.121 0.000 0.980 314 D CA 1.206 55.124 54.000 -0.137 0.000 0.842 314 D CB -0.439 40.303 40.800 -0.098 0.000 0.948 314 D HN 0.378 nan 8.370 nan 0.000 0.472 315 G N 1.026 109.731 108.800 -0.159 0.000 2.433 315 G HA2 -0.199 3.762 3.960 0.002 0.000 0.216 315 G HA3 -0.199 3.762 3.960 0.002 0.000 0.216 315 G C 1.914 176.690 174.900 -0.207 0.000 1.186 315 G CA 0.711 45.778 45.100 -0.055 0.000 0.779 315 G HN 0.215 nan 8.290 nan 0.000 0.543 316 V N 1.146 120.922 119.914 -0.229 0.000 2.287 316 V HA -0.182 3.939 4.120 0.002 0.000 0.248 316 V C 2.708 178.657 176.094 -0.241 0.000 1.053 316 V CA 2.326 64.475 62.300 -0.252 0.000 1.027 316 V CB -0.430 31.249 31.823 -0.240 0.000 0.646 316 V HN 0.358 nan 8.190 nan 0.000 0.447 317 K N 0.551 120.834 120.400 -0.194 0.000 2.057 317 K HA -0.208 4.113 4.320 0.002 0.000 0.207 317 K C 2.103 178.610 176.600 -0.156 0.000 1.049 317 K CA 1.841 58.033 56.287 -0.157 0.000 0.931 317 K CB -0.378 32.051 32.500 -0.119 0.000 0.714 317 K HN 0.550 nan 8.250 nan 0.000 0.440 318 E N -0.622 119.483 120.200 -0.158 0.000 2.072 318 E HA -0.135 4.216 4.350 0.002 0.000 0.191 318 E C 1.818 178.264 176.600 -0.257 0.000 0.985 318 E CA 1.258 57.578 56.400 -0.132 0.000 0.801 318 E CB 0.084 29.794 29.700 0.016 0.000 0.750 318 E HN 0.097 nan 8.360 nan 0.000 0.452 319 V N 1.349 120.980 119.914 -0.471 0.000 2.287 319 V HA -0.297 3.824 4.120 0.002 0.000 0.248 319 V C 2.374 178.310 176.094 -0.262 0.000 1.053 319 V CA 1.602 63.613 62.300 -0.481 0.000 1.027 319 V CB -0.450 31.062 31.823 -0.519 0.000 0.646 319 V HN 0.325 nan 8.190 nan 0.000 0.447 320 L N -0.321 120.765 121.223 -0.228 0.000 2.046 320 L HA -0.180 4.161 4.340 0.002 0.000 0.208 320 L C 2.393 179.184 176.870 -0.133 0.000 1.077 320 L CA 1.631 56.366 54.840 -0.174 0.000 0.747 320 L CB -0.819 41.139 42.059 -0.169 0.000 0.896 320 L HN 0.341 nan 8.230 nan 0.000 0.432 321 D N 0.263 120.590 120.400 -0.121 0.000 2.117 321 D HA -0.132 4.509 4.640 0.002 0.000 0.198 321 D C 2.309 178.567 176.300 -0.071 0.000 0.982 321 D CA 1.220 55.168 54.000 -0.087 0.000 0.828 321 D CB -0.049 40.706 40.800 -0.074 0.000 0.967 321 D HN 0.321 nan 8.370 nan 0.000 0.464 322 I N 0.665 121.191 120.570 -0.074 0.000 2.142 322 I HA -0.219 3.952 4.170 0.002 0.000 0.240 322 I C 2.586 178.677 176.117 -0.044 0.000 1.078 322 I CA 0.648 61.923 61.300 -0.042 0.000 1.343 322 I CB -0.138 37.851 38.000 -0.019 0.000 1.046 322 I HN 0.004 nan 8.210 nan 0.000 0.405 323 L N 0.260 121.441 121.223 -0.070 0.000 2.046 323 L HA -0.230 4.111 4.340 0.002 0.000 0.208 323 L C 2.628 179.466 176.870 -0.053 0.000 1.077 323 L CA 1.775 56.575 54.840 -0.068 0.000 0.747 323 L CB -0.512 41.488 42.059 -0.098 0.000 0.896 323 L HN 0.322 nan 8.230 nan 0.000 0.432 324 T N -0.290 114.230 114.554 -0.057 0.000 2.708 324 T HA -0.160 4.190 4.350 0.002 0.000 0.266 324 T C 1.897 176.600 174.700 0.004 0.000 1.037 324 T CA 1.261 63.342 62.100 -0.032 0.000 1.146 324 T CB -0.226 68.614 68.868 -0.045 0.000 0.865 324 T HN 0.496 nan 8.240 nan 0.000 0.435 325 A N 1.658 124.468 122.820 -0.017 0.000 1.908 325 A HA -0.170 4.151 4.320 0.002 0.000 0.218 325 A C 2.209 179.815 177.584 0.037 0.000 1.181 325 A CA 1.686 53.716 52.037 -0.012 0.000 0.627 325 A CB -0.534 18.443 19.000 -0.038 0.000 0.818 325 A HN 0.584 nan 8.150 nan 0.000 0.445 326 E N -0.438 119.772 120.200 0.016 0.000 2.072 326 E HA -0.134 4.217 4.350 0.002 0.000 0.191 326 E C 2.036 178.653 176.600 0.028 0.000 0.985 326 E CA 0.920 57.331 56.400 0.019 0.000 0.801 326 E CB -0.284 29.413 29.700 -0.005 0.000 0.750 326 E HN 0.609 nan 8.360 nan 0.000 0.452 327 L N 1.293 122.528 121.223 0.019 0.000 2.046 327 L HA -0.217 4.124 4.340 0.002 0.000 0.208 327 L C 2.719 179.612 176.870 0.038 0.000 1.077 327 L CA 1.571 56.417 54.840 0.011 0.000 0.747 327 L CB -0.462 41.594 42.059 -0.004 0.000 0.896 327 L HN 0.334 nan 8.230 nan 0.000 0.432 328 H N 0.523 119.579 119.070 -0.022 0.000 2.352 328 H HA -0.253 4.304 4.556 0.002 0.000 0.299 328 H C 2.347 177.671 175.328 -0.006 0.000 1.097 328 H CA 2.227 58.267 56.048 -0.014 0.000 1.311 328 H CB 0.052 29.805 29.762 -0.016 0.000 1.377 328 H HN 0.328 nan 8.280 nan 0.000 0.504 329 R N 0.347 120.955 120.500 0.180 0.000 2.066 329 R HA -0.100 4.241 4.340 0.002 0.000 0.232 329 R C 2.983 179.311 176.300 0.047 0.000 1.131 329 R CA 1.775 57.948 56.100 0.123 0.000 0.955 329 R CB -0.559 29.796 30.300 0.092 0.000 0.851 329 R HN 0.496 nan 8.270 nan 0.000 0.432 330 C N -0.514 118.801 119.300 0.026 0.000 2.446 330 C HA 0.138 4.599 4.460 0.002 0.000 0.279 330 C C 2.508 177.491 174.990 -0.012 0.000 1.366 330 C CA 0.055 59.079 59.018 0.010 0.000 1.763 330 C CB -0.873 26.868 27.740 0.001 0.000 1.929 330 C HN 0.480 nan 8.230 nan 0.000 0.509 331 M N 1.540 121.116 119.600 -0.040 0.000 2.132 331 M HA -0.105 4.376 4.480 0.002 0.000 0.263 331 M C 2.480 178.737 176.300 -0.072 0.000 1.065 331 M CA 2.208 57.466 55.300 -0.070 0.000 1.122 331 M CB -0.708 31.824 32.600 -0.114 0.000 1.365 331 M HN 0.498 nan 8.290 nan 0.000 0.411 332 T N 0.969 115.473 114.554 -0.084 0.000 2.708 332 T HA -0.115 4.236 4.350 0.002 0.000 0.266 332 T C 1.712 176.427 174.700 0.025 0.000 1.037 332 T CA 1.056 63.128 62.100 -0.046 0.000 1.146 332 T CB -0.189 68.667 68.868 -0.019 0.000 0.865 332 T HN 0.113 nan 8.240 nan 0.000 0.435 333 L N 1.833 123.087 121.223 0.050 0.000 2.056 333 L HA -0.007 4.334 4.340 0.002 0.000 0.207 333 L C 2.744 179.671 176.870 0.096 0.000 1.078 333 L CA 1.789 56.704 54.840 0.124 0.000 0.749 333 L CB -1.364 40.767 42.059 0.120 0.000 0.901 333 L HN 0.396 nan 8.230 nan 0.000 0.433 334 S N -1.236 114.461 115.700 -0.005 0.000 2.522 334 S HA 0.179 4.650 4.470 0.002 0.000 0.227 334 S C 1.438 175.970 174.600 -0.113 0.000 0.986 334 S CA 0.435 58.577 58.200 -0.097 0.000 0.929 334 S CB -0.156 62.999 63.200 -0.075 0.000 0.769 334 S HN 0.565 nan 8.310 nan 0.000 0.529 335 G N 0.038 108.807 108.800 -0.052 0.000 2.164 335 G HA2 -0.205 3.756 3.960 0.002 0.000 0.212 335 G HA3 -0.205 3.756 3.960 0.002 0.000 0.212 335 G C -0.134 174.742 174.900 -0.041 0.000 1.031 335 G CA -0.321 44.754 45.100 -0.041 0.000 0.730 335 G HN 0.628 nan 8.290 nan 0.000 0.501 336 C N 1.201 120.474 119.300 -0.045 0.000 2.225 336 C HA 0.469 4.930 4.460 0.002 0.000 0.323 336 C C 1.601 176.558 174.990 -0.055 0.000 1.164 336 C CA -0.468 58.524 59.018 -0.043 0.000 1.565 336 C CB 1.129 28.845 27.740 -0.041 0.000 2.124 336 C HN 0.601 nan 8.230 nan 0.000 0.461 337 Q N 2.210 121.985 119.800 -0.042 0.000 2.167 337 Q HA -0.069 4.272 4.340 0.002 0.000 0.202 337 Q C 0.923 176.894 176.000 -0.049 0.000 0.970 337 Q CA 1.446 57.221 55.803 -0.046 0.000 0.855 337 Q CB 0.342 29.065 28.738 -0.026 0.000 0.911 337 Q HN 0.892 nan 8.270 nan 0.000 0.438 338 S N -3.021 112.658 115.700 -0.035 0.000 2.638 338 S HA 0.342 4.813 4.470 0.002 0.000 0.274 338 S C 0.784 175.374 174.600 -0.017 0.000 1.157 338 S CA -0.367 57.818 58.200 -0.026 0.000 0.826 338 S CB 1.220 64.413 63.200 -0.012 0.000 1.139 338 S HN -0.117 nan 8.310 nan 0.000 0.474 339 V N 1.308 121.217 119.914 -0.008 0.000 2.469 339 V HA -0.153 3.968 4.120 0.002 0.000 0.251 339 V C 2.926 179.027 176.094 0.011 0.000 1.064 339 V CA 2.541 64.843 62.300 0.003 0.000 1.066 339 V CB -1.572 30.259 31.823 0.012 0.000 0.667 339 V HN 1.007 nan 8.190 nan 0.000 0.461 340 A N -0.620 122.206 122.820 0.011 0.000 2.067 340 A HA -0.174 4.146 4.320 0.002 0.000 0.219 340 A C 2.024 179.615 177.584 0.010 0.000 1.158 340 A CA 1.380 53.426 52.037 0.014 0.000 0.661 340 A CB -0.338 18.669 19.000 0.013 0.000 0.801 340 A HN 0.647 nan 8.150 nan 0.000 0.452 341 E N -0.634 119.568 120.200 0.003 0.000 2.479 341 E HA 0.160 4.511 4.350 0.002 0.000 0.193 341 E C -0.529 176.071 176.600 0.000 0.000 1.049 341 E CA -0.235 56.165 56.400 -0.000 0.000 0.870 341 E CB 0.086 29.781 29.700 -0.009 0.000 0.944 341 E HN 0.606 nan 8.360 nan 0.000 0.492 342 I N 2.535 123.108 120.570 0.006 0.000 2.294 342 I HA 0.009 4.180 4.170 0.002 0.000 0.295 342 I C 0.425 176.556 176.117 0.024 0.000 1.098 342 I CA -0.196 61.110 61.300 0.010 0.000 1.277 342 I CB 0.362 38.369 38.000 0.013 0.000 1.434 342 I HN -0.042 nan 8.210 nan 0.000 0.498 343 S N 7.156 122.872 115.700 0.026 0.000 2.648 343 S HA 0.558 5.029 4.470 0.002 0.000 0.305 343 S C -1.874 172.768 174.600 0.070 0.000 1.094 343 S CA -1.461 56.765 58.200 0.044 0.000 0.983 343 S CB 1.987 65.209 63.200 0.037 0.000 1.101 343 S HN 0.363 nan 8.310 nan 0.000 0.514 344 P HA 0.004 nan 4.420 nan 0.000 0.231 344 P C 0.045 177.500 177.300 0.258 0.000 1.158 344 P CA 0.788 64.016 63.100 0.213 0.000 0.763 344 P CB -0.140 31.718 31.700 0.264 0.000 0.805 345 D N -0.570 119.917 120.400 0.145 0.000 2.312 345 D HA -0.065 4.576 4.640 0.002 0.000 0.211 345 D C 1.707 178.046 176.300 0.066 0.000 0.964 345 D CA 0.461 54.533 54.000 0.120 0.000 0.877 345 D CB -0.469 40.366 40.800 0.059 0.000 0.924 345 D HN 0.116 nan 8.370 nan 0.000 0.515 346 L N 0.288 121.532 121.223 0.035 0.000 2.240 346 L HA 0.039 4.380 4.340 0.002 0.000 0.211 346 L C 0.416 177.247 176.870 -0.066 0.000 1.106 346 L CA 0.664 55.492 54.840 -0.020 0.000 0.793 346 L CB 0.087 42.136 42.059 -0.017 0.000 0.927 346 L HN -0.111 nan 8.230 nan 0.000 0.446 347 I N 0.265 120.771 120.570 -0.107 0.000 2.365 347 I HA 0.152 4.323 4.170 0.002 0.000 0.291 347 I C 0.341 176.155 176.117 -0.506 0.000 1.004 347 I CA -0.358 60.736 61.300 -0.345 0.000 1.311 347 I CB 0.877 38.547 38.000 -0.550 0.000 1.401 347 I HN 0.111 nan 8.210 nan 0.000 0.491 348 Q N 5.433 124.988 119.800 -0.408 0.000 2.307 348 Q HA 0.375 4.716 4.340 0.002 0.000 0.259 348 Q C -1.373 174.387 176.000 -0.400 0.000 0.998 348 Q CA 0.338 55.980 55.803 -0.267 0.000 0.923 348 Q CB 0.444 29.101 28.738 -0.135 0.000 1.196 348 Q HN 0.342 nan 8.270 nan 0.000 0.416 349 F N 0.000 119.951 119.950 0.001 0.000 2.286 349 F HA 0.000 4.528 4.527 0.001 0.000 0.279 349 F CA 0.000 58.001 58.000 0.001 0.000 1.383 349 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 349 F HN 0.000 nan 8.300 nan 0.000 0.574