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 2vre_1_A DATA FIRST_RESID 18 DATA SEQUENCE LYFQSMAPDH SYESLRVTSA QKHVLHVQLN RPNKRNAMNK VFWREMVECF DATA SEQUENCE NKISRDADCR AVVISGAGKM FTAGIDLMDM ASDILQPKGD DVARISWYLR DATA SEQUENCE DIITRYQETF NVIERCPKPV IAAVHGGCIG GGVDLVTACD IRYCAQDAFF DATA SEQUENCE QVKEVDVGLA ADVGTLQRLP KVIGNQSLVN ELAFTARKMM ADEALGSGLV DATA SEQUENCE SRVFPDKEVM LDAALALAAE ISSKSPVAVQ STKVNLLYSR DHSVAESLNY DATA SEQUENCE VASWNMSMLQ TQDLVKSVQA TT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.578 176.870 -0.486 0.000 1.165 18 L CA 0.000 54.658 54.840 -0.304 0.000 0.813 18 L CB 0.000 41.824 42.059 -0.392 0.000 0.961 19 Y N 3.259 123.226 120.300 -0.555 0.000 2.330 19 Y HA 0.790 5.339 4.550 -0.003 0.000 0.336 19 Y C -1.234 174.265 175.900 -0.668 0.000 1.036 19 Y CA -0.547 57.279 58.100 -0.457 0.000 1.125 19 Y CB 1.008 39.343 38.460 -0.207 0.000 1.194 19 Y HN 0.368 nan 8.280 nan 0.000 0.469 20 F N 3.684 123.151 119.950 -0.805 0.000 2.508 20 F HA 0.415 4.940 4.527 -0.003 0.000 0.325 20 F C 0.016 175.297 175.800 -0.865 0.000 1.090 20 F CA -1.134 56.507 58.000 -0.598 0.000 0.945 20 F CB 1.373 40.193 39.000 -0.300 0.000 1.156 20 F HN 0.391 nan 8.300 nan 0.000 0.463 21 Q N 1.009 120.671 119.800 -0.230 0.000 2.454 21 Q HA 0.172 4.510 4.340 -0.003 0.000 0.247 21 Q C 0.448 176.411 176.000 -0.062 0.000 1.028 21 Q CA -0.081 55.667 55.803 -0.093 0.000 0.910 21 Q CB 1.187 29.953 28.738 0.046 0.000 1.276 21 Q HN 0.876 nan 8.270 nan 0.000 0.489 22 S N 0.578 116.274 115.700 -0.007 0.000 2.598 22 S HA 0.052 4.520 4.470 -0.003 0.000 0.256 22 S C 1.223 175.815 174.600 -0.014 0.000 1.350 22 S CA -0.442 57.754 58.200 -0.007 0.000 0.984 22 S CB 0.459 63.669 63.200 0.016 0.000 0.930 22 S HN 0.566 nan 8.310 nan 0.000 0.577 23 M N 0.633 120.220 119.600 -0.021 0.000 2.476 23 M HA 0.147 4.626 4.480 -0.003 0.000 0.262 23 M C 1.002 177.290 176.300 -0.020 0.000 1.079 23 M CA 0.827 56.112 55.300 -0.025 0.000 1.104 23 M CB -1.510 31.073 32.600 -0.029 0.000 1.409 23 M HN 0.880 nan 8.290 nan 0.000 0.467 24 A N 1.244 124.054 122.820 -0.016 0.000 2.943 24 A HA 0.563 4.881 4.320 -0.003 0.000 0.327 24 A C -2.526 175.045 177.584 -0.022 0.000 1.141 24 A CA -1.143 50.882 52.037 -0.021 0.000 0.773 24 A CB 0.067 19.054 19.000 -0.022 0.000 1.143 24 A HN 0.036 nan 8.150 nan 0.000 0.463 25 P HA 0.203 nan 4.420 nan 0.000 0.271 25 P C -0.229 177.028 177.300 -0.071 0.000 1.226 25 P CA 0.242 63.334 63.100 -0.013 0.000 0.765 25 P CB 0.957 32.657 31.700 0.000 0.000 0.835 26 D N 0.137 120.476 120.400 -0.101 0.000 2.340 26 D HA -0.014 4.624 4.640 -0.003 0.000 0.220 26 D C 0.053 176.069 176.300 -0.473 0.000 1.039 26 D CA 0.996 54.841 54.000 -0.258 0.000 0.866 26 D CB 0.009 40.638 40.800 -0.286 0.000 0.913 26 D HN 0.466 nan 8.370 nan 0.000 0.523 27 H N -0.222 118.752 119.070 -0.160 0.000 2.860 27 H HA 0.352 4.906 4.556 -0.003 0.000 0.312 27 H C -0.776 174.222 175.328 -0.550 0.000 0.995 27 H CA -0.242 55.579 56.048 -0.378 0.000 1.311 27 H CB 1.484 31.207 29.762 -0.066 0.000 1.478 27 H HN -0.200 nan 8.280 nan 0.000 0.508 28 S N 4.884 120.092 115.700 -0.820 0.000 2.524 28 S HA 0.434 4.902 4.470 -0.003 0.000 0.227 28 S C -1.473 172.810 174.600 -0.528 0.000 1.304 28 S CA -0.524 57.385 58.200 -0.484 0.000 1.185 28 S CB -0.195 62.864 63.200 -0.236 0.000 1.104 28 S HN 0.347 nan 8.310 nan 0.000 0.475 29 Y N 1.496 121.816 120.300 0.033 0.000 2.562 29 Y HA 0.489 5.037 4.550 -0.003 0.000 0.343 29 Y C 1.346 177.256 175.900 0.016 0.000 1.025 29 Y CA -1.192 56.921 58.100 0.022 0.000 1.082 29 Y CB 1.042 39.511 38.460 0.015 0.000 1.264 29 Y HN 0.488 nan 8.280 nan 0.000 0.478 30 E N 0.282 120.597 120.200 0.191 0.000 2.051 30 E HA -0.103 4.246 4.350 -0.003 0.000 0.189 30 E C 1.454 178.113 176.600 0.097 0.000 0.979 30 E CA 1.558 58.025 56.400 0.111 0.000 0.803 30 E CB 0.117 29.871 29.700 0.091 0.000 0.761 30 E HN 0.632 nan 8.360 nan 0.000 0.451 31 S N -0.298 115.468 115.700 0.110 0.000 2.535 31 S HA 0.181 4.649 4.470 -0.003 0.000 0.214 31 S C 0.555 175.197 174.600 0.071 0.000 0.980 31 S CA -0.258 57.992 58.200 0.083 0.000 0.907 31 S CB 0.208 63.484 63.200 0.126 0.000 0.790 31 S HN -0.022 nan 8.310 nan 0.000 0.510 32 L N 0.957 122.233 121.223 0.088 0.000 2.409 32 L HA 0.610 4.948 4.340 -0.003 0.000 0.262 32 L C -0.410 176.516 176.870 0.093 0.000 0.992 32 L CA -0.880 53.991 54.840 0.050 0.000 0.817 32 L CB 2.390 44.418 42.059 -0.050 0.000 1.350 32 L HN 0.048 nan 8.230 nan 0.000 0.411 33 R N 1.411 121.905 120.500 -0.010 0.000 2.534 33 R HA 0.768 5.106 4.340 -0.003 0.000 0.301 33 R C -1.819 174.401 176.300 -0.134 0.000 0.961 33 R CA -0.502 55.565 56.100 -0.055 0.000 0.871 33 R CB 2.077 32.301 30.300 -0.126 0.000 1.170 33 R HN 0.426 nan 8.270 nan 0.000 0.446 34 V N 3.837 123.682 119.914 -0.115 0.000 2.487 34 V HA 0.457 4.575 4.120 -0.003 0.000 0.298 34 V C -0.148 175.778 176.094 -0.280 0.000 1.028 34 V CA -0.575 61.597 62.300 -0.214 0.000 0.860 34 V CB 1.718 33.383 31.823 -0.263 0.000 0.991 34 V HN 1.012 nan 8.190 nan 0.000 0.427 35 T N 0.680 115.011 114.554 -0.371 0.000 2.916 35 T HA 0.639 4.987 4.350 -0.003 0.000 0.292 35 T C -0.425 174.159 174.700 -0.192 0.000 1.064 35 T CA -0.815 60.928 62.100 -0.594 0.000 1.011 35 T CB 1.959 70.228 68.868 -0.999 0.000 1.152 35 T HN 0.474 nan 8.240 nan 0.000 0.510 36 S N -0.095 115.611 115.700 0.010 0.000 2.433 36 S HA 0.618 5.086 4.470 -0.003 0.000 0.310 36 S C 0.197 174.866 174.600 0.116 0.000 1.097 36 S CA -0.536 57.731 58.200 0.111 0.000 1.103 36 S CB 0.260 63.565 63.200 0.175 0.000 0.992 36 S HN 1.084 nan 8.310 nan 0.000 0.469 37 A N 4.411 127.268 122.820 0.062 0.000 2.911 37 A HA 0.616 4.934 4.320 -0.003 0.000 0.304 37 A C 0.167 177.769 177.584 0.030 0.000 1.144 37 A CA -0.240 51.822 52.037 0.042 0.000 0.988 37 A CB -0.409 18.596 19.000 0.008 0.000 1.141 37 A HN 0.928 nan 8.150 nan 0.000 0.552 38 Q N -1.403 118.421 119.800 0.040 0.000 2.396 38 Q HA -0.047 4.291 4.340 -0.003 0.000 0.290 38 Q C -1.127 174.877 176.000 0.007 0.000 0.869 38 Q CA -0.045 55.774 55.803 0.026 0.000 0.951 38 Q CB -0.175 28.578 28.738 0.026 0.000 2.142 38 Q HN 0.280 nan 8.270 nan 0.000 0.464 39 K N 0.243 120.637 120.400 -0.010 0.000 2.258 39 K HA 0.348 4.667 4.320 -0.003 0.000 0.284 39 K C -0.399 176.185 176.600 -0.027 0.000 1.051 39 K CA 0.932 57.150 56.287 -0.115 0.000 0.923 39 K CB 0.116 32.551 32.500 -0.108 0.000 1.046 39 K HN 0.722 nan 8.250 nan 0.000 0.474 40 H N -1.094 117.997 119.070 0.035 0.000 3.642 40 H HA -0.145 4.409 4.556 -0.003 0.000 0.185 40 H C -0.222 175.122 175.328 0.028 0.000 0.992 40 H CA 1.050 57.117 56.048 0.033 0.000 1.216 40 H CB -1.798 27.982 29.762 0.029 0.000 1.055 40 H HN 0.322 nan 8.280 nan 0.000 0.351 41 V N 2.410 122.390 119.914 0.109 0.000 2.398 41 V HA 0.399 4.518 4.120 -0.003 0.000 0.286 41 V C 0.698 176.820 176.094 0.047 0.000 1.026 41 V CA -0.465 61.877 62.300 0.069 0.000 0.868 41 V CB 2.298 34.146 31.823 0.042 0.000 0.982 41 V HN 0.073 nan 8.190 nan 0.000 0.443 42 L N 4.543 125.785 121.223 0.032 0.000 2.317 42 L HA 0.543 4.881 4.340 -0.003 0.000 0.281 42 L C -0.147 176.744 176.870 0.035 0.000 1.024 42 L CA -0.517 54.324 54.840 0.001 0.000 0.810 42 L CB 1.481 43.501 42.059 -0.065 0.000 1.240 42 L HN 0.682 nan 8.230 nan 0.000 0.427 43 H N 3.205 122.209 119.070 -0.109 0.000 2.595 43 H HA 0.435 4.989 4.556 -0.003 0.000 0.313 43 H C -1.361 173.892 175.328 -0.125 0.000 1.023 43 H CA -0.828 55.161 56.048 -0.098 0.000 1.218 43 H CB 1.508 31.207 29.762 -0.104 0.000 1.403 43 H HN 0.289 nan 8.280 nan 0.000 0.477 44 V N 6.264 126.177 119.914 -0.001 0.000 2.364 44 V HA 0.102 4.221 4.120 -0.003 0.000 0.272 44 V C 0.034 176.063 176.094 -0.109 0.000 1.036 44 V CA -0.297 61.936 62.300 -0.111 0.000 0.880 44 V CB 1.241 33.037 31.823 -0.045 0.000 0.991 44 V HN 0.774 nan 8.190 nan 0.000 0.460 45 Q N 4.069 123.724 119.800 -0.241 0.000 2.333 45 Q HA 0.499 4.837 4.340 -0.003 0.000 0.265 45 Q C -1.165 174.767 176.000 -0.113 0.000 0.989 45 Q CA -0.990 54.689 55.803 -0.207 0.000 0.842 45 Q CB 1.604 30.130 28.738 -0.353 0.000 1.262 45 Q HN 0.602 nan 8.270 nan 0.000 0.451 46 L N 3.929 125.087 121.223 -0.108 0.000 2.513 46 L HA 0.055 4.393 4.340 -0.003 0.000 0.272 46 L C 0.179 176.976 176.870 -0.122 0.000 1.187 46 L CA 0.883 55.643 54.840 -0.133 0.000 0.895 46 L CB 0.126 41.995 42.059 -0.317 0.000 1.147 46 L HN 0.603 nan 8.230 nan 0.000 0.483 47 N N 3.062 121.713 118.700 -0.082 0.000 2.679 47 N HA 0.240 4.978 4.740 -0.003 0.000 0.302 47 N C -0.669 174.810 175.510 -0.052 0.000 1.941 47 N CA -0.215 52.797 53.050 -0.063 0.000 0.875 47 N CB 0.276 38.737 38.487 -0.044 0.000 1.278 47 N HN 0.404 nan 8.380 nan 0.000 0.490 48 R N 1.043 121.495 120.500 -0.080 0.000 2.782 48 R HA 0.252 4.590 4.340 -0.003 0.000 0.293 48 R C -1.888 174.369 176.300 -0.071 0.000 1.333 48 R CA -1.207 54.853 56.100 -0.067 0.000 1.479 48 R CB 1.185 31.436 30.300 -0.082 0.000 1.306 48 R HN 0.301 nan 8.270 nan 0.000 0.654 49 P HA -0.142 nan 4.420 nan 0.000 0.220 49 P C 0.377 177.655 177.300 -0.037 0.000 1.148 49 P CA 1.130 64.203 63.100 -0.046 0.000 0.803 49 P CB 0.327 32.012 31.700 -0.025 0.000 0.782 50 N N 0.098 118.781 118.700 -0.029 0.000 2.381 50 N HA -0.076 4.662 4.740 -0.003 0.000 0.182 50 N C 1.179 176.673 175.510 -0.027 0.000 1.025 50 N CA 0.960 53.997 53.050 -0.021 0.000 0.888 50 N CB -0.247 38.232 38.487 -0.013 0.000 0.965 50 N HN 0.225 nan 8.380 nan 0.000 0.438 51 K N 0.564 120.939 120.400 -0.042 0.000 2.455 51 K HA 0.241 4.559 4.320 -0.003 0.000 0.206 51 K C -0.161 176.395 176.600 -0.074 0.000 1.027 51 K CA -0.302 55.956 56.287 -0.049 0.000 1.113 51 K CB 0.741 33.212 32.500 -0.048 0.000 0.850 51 K HN 0.086 nan 8.250 nan 0.000 0.503 52 R N 1.486 121.939 120.500 -0.077 0.000 3.516 52 R HA -0.182 4.156 4.340 -0.003 0.000 0.271 52 R C -0.652 175.551 176.300 -0.162 0.000 1.098 52 R CA 0.515 56.553 56.100 -0.102 0.000 0.732 52 R CB -1.954 28.295 30.300 -0.084 0.000 1.152 52 R HN 0.337 nan 8.270 nan 0.000 0.455 53 N N -2.811 115.783 118.700 -0.177 0.000 2.725 53 N HA -0.212 4.526 4.740 -0.003 0.000 0.249 53 N C 0.082 175.389 175.510 -0.338 0.000 1.103 53 N CA 1.426 54.317 53.050 -0.265 0.000 0.707 53 N CB -1.139 37.147 38.487 -0.336 0.000 1.043 53 N HN 0.657 nan 8.380 nan 0.000 0.553 54 A N 0.264 122.940 122.820 -0.240 0.000 2.546 54 A HA 0.241 4.559 4.320 -0.003 0.000 0.243 54 A C 1.024 178.413 177.584 -0.325 0.000 1.063 54 A CA 0.204 52.102 52.037 -0.230 0.000 0.757 54 A CB 0.085 19.014 19.000 -0.118 0.000 0.991 54 A HN 0.314 nan 8.150 nan 0.000 0.503 55 M N 4.482 123.825 119.600 -0.427 0.000 2.383 55 M HA 0.117 4.595 4.480 -0.003 0.000 0.337 55 M C 0.387 176.624 176.300 -0.105 0.000 1.422 55 M CA -0.409 54.501 55.300 -0.649 0.000 1.333 55 M CB -0.375 31.584 32.600 -1.067 0.000 1.488 55 M HN 0.851 nan 8.290 nan 0.000 0.454 56 N N 2.801 121.490 118.700 -0.018 0.000 2.448 56 N HA 0.276 5.014 4.740 -0.003 0.000 0.274 56 N C 0.301 176.006 175.510 0.325 0.000 1.239 56 N CA -0.585 52.561 53.050 0.159 0.000 0.982 56 N CB 0.757 39.298 38.487 0.089 0.000 1.199 56 N HN 0.341 nan 8.380 nan 0.000 0.576 57 K N -0.596 119.989 120.400 0.307 0.000 2.074 57 K HA -0.091 4.227 4.320 -0.003 0.000 0.209 57 K C 1.652 178.437 176.600 0.308 0.000 1.048 57 K CA 1.526 58.024 56.287 0.352 0.000 0.926 57 K CB -0.404 32.235 32.500 0.230 0.000 0.713 57 K HN 0.294 nan 8.250 nan 0.000 0.444 58 V N 1.048 121.084 119.914 0.203 0.000 2.515 58 V HA -0.227 3.892 4.120 -0.003 0.000 0.250 58 V C 1.895 178.050 176.094 0.101 0.000 1.058 58 V CA 1.535 63.921 62.300 0.143 0.000 1.064 58 V CB -0.557 31.333 31.823 0.112 0.000 0.675 58 V HN 0.254 nan 8.190 nan 0.000 0.461 59 F N 0.321 120.229 119.950 -0.070 0.000 2.102 59 F HA -0.192 4.333 4.527 -0.003 0.000 0.298 59 F C 1.971 177.605 175.800 -0.277 0.000 1.105 59 F CA 1.645 59.495 58.000 -0.251 0.000 1.239 59 F CB -0.401 38.327 39.000 -0.453 0.000 0.991 59 F HN 0.182 nan 8.300 nan 0.000 0.474 60 W N 0.786 122.011 121.300 -0.126 0.000 2.363 60 W HA -0.066 4.592 4.660 -0.003 0.000 0.296 60 W C 2.654 179.031 176.519 -0.237 0.000 1.212 60 W CA 1.357 58.542 57.345 -0.267 0.000 1.260 60 W CB -0.680 28.709 29.460 -0.119 0.000 1.131 60 W HN -0.141 nan 8.180 nan 0.000 0.530 61 R N 0.379 120.931 120.500 0.085 0.000 2.066 61 R HA -0.127 4.211 4.340 -0.003 0.000 0.232 61 R C 1.900 178.152 176.300 -0.081 0.000 1.131 61 R CA 1.659 57.777 56.100 0.029 0.000 0.955 61 R CB -0.509 29.838 30.300 0.077 0.000 0.851 61 R HN 0.303 nan 8.270 nan 0.000 0.432 62 E N -0.146 119.953 120.200 -0.167 0.000 2.208 62 E HA -0.108 4.240 4.350 -0.003 0.000 0.193 62 E C 2.021 178.352 176.600 -0.448 0.000 0.988 62 E CA 0.692 56.925 56.400 -0.279 0.000 0.828 62 E CB 0.129 29.667 29.700 -0.269 0.000 0.763 62 E HN 0.193 nan 8.360 nan 0.000 0.478 63 M N 0.231 119.537 119.600 -0.489 0.000 2.132 63 M HA -0.125 4.353 4.480 -0.003 0.000 0.263 63 M C 2.382 178.617 176.300 -0.109 0.000 1.065 63 M CA 1.080 56.152 55.300 -0.379 0.000 1.122 63 M CB -0.578 31.613 32.600 -0.682 0.000 1.365 63 M HN 0.056 nan 8.290 nan 0.000 0.411 64 V N 0.121 119.959 119.914 -0.127 0.000 2.261 64 V HA -0.257 3.861 4.120 -0.003 0.000 0.246 64 V C 2.362 178.473 176.094 0.028 0.000 1.047 64 V CA 1.910 64.199 62.300 -0.018 0.000 1.015 64 V CB -0.765 31.049 31.823 -0.016 0.000 0.642 64 V HN 0.497 nan 8.190 nan 0.000 0.446 65 E N -0.845 119.354 120.200 -0.002 0.000 2.085 65 E HA -0.304 4.044 4.350 -0.003 0.000 0.194 65 E C 2.325 178.980 176.600 0.091 0.000 0.994 65 E CA 1.895 58.330 56.400 0.058 0.000 0.801 65 E CB -0.223 29.536 29.700 0.100 0.000 0.743 65 E HN 0.671 nan 8.360 nan 0.000 0.453 66 C N -0.294 118.987 119.300 -0.032 0.000 2.436 66 C HA -0.128 4.330 4.460 -0.003 0.000 0.277 66 C C 2.457 177.426 174.990 -0.036 0.000 1.241 66 C CA 0.736 59.740 59.018 -0.023 0.000 1.721 66 C CB -1.340 26.159 27.740 -0.403 0.000 2.043 66 C HN 0.488 nan 8.230 nan 0.000 0.472 67 F N 1.551 121.498 119.950 -0.006 0.000 2.259 67 F HA -0.009 4.516 4.527 -0.003 0.000 0.298 67 F C 2.309 178.143 175.800 0.056 0.000 1.088 67 F CA 1.493 59.508 58.000 0.025 0.000 1.358 67 F CB -0.512 38.487 39.000 -0.002 0.000 1.040 67 F HN 0.296 nan 8.300 nan 0.000 0.505 68 N N 0.373 119.186 118.700 0.188 0.000 2.188 68 N HA -0.133 4.605 4.740 -0.003 0.000 0.184 68 N C 1.716 177.290 175.510 0.107 0.000 1.018 68 N CA 1.055 54.184 53.050 0.133 0.000 0.858 68 N CB -0.274 38.273 38.487 0.100 0.000 0.989 68 N HN 0.286 nan 8.380 nan 0.000 0.426 69 K N 0.568 121.033 120.400 0.108 0.000 2.025 69 K HA 0.048 4.366 4.320 -0.003 0.000 0.207 69 K C 2.062 178.726 176.600 0.106 0.000 1.049 69 K CA 0.696 57.037 56.287 0.089 0.000 0.933 69 K CB -0.117 32.425 32.500 0.070 0.000 0.714 69 K HN 0.135 nan 8.250 nan 0.000 0.438 70 I N 0.673 121.307 120.570 0.107 0.000 2.208 70 I HA -0.307 3.861 4.170 -0.003 0.000 0.245 70 I C 2.589 178.757 176.117 0.086 0.000 1.097 70 I CA 0.981 62.317 61.300 0.060 0.000 1.363 70 I CB -0.334 37.594 38.000 -0.120 0.000 1.051 70 I HN 0.159 nan 8.210 nan 0.000 0.413 71 S N 0.857 116.624 115.700 0.113 0.000 2.387 71 S HA -0.181 4.287 4.470 -0.003 0.000 0.230 71 S C 1.978 176.637 174.600 0.098 0.000 1.035 71 S CA 1.438 59.708 58.200 0.118 0.000 1.014 71 S CB -0.197 63.080 63.200 0.128 0.000 0.836 71 S HN 0.394 nan 8.310 nan 0.000 0.466 72 R N 0.512 121.064 120.500 0.085 0.000 2.317 72 R HA 0.180 4.518 4.340 -0.003 0.000 0.208 72 R C -0.241 176.098 176.300 0.065 0.000 0.914 72 R CA 0.121 56.263 56.100 0.070 0.000 1.060 72 R CB -0.098 30.237 30.300 0.058 0.000 1.015 72 R HN 0.290 nan 8.270 nan 0.000 0.498 73 D N 0.911 121.356 120.400 0.075 0.000 2.374 73 D HA 0.121 4.760 4.640 -0.003 0.000 0.240 73 D C 0.860 177.210 176.300 0.082 0.000 1.229 73 D CA -0.172 53.874 54.000 0.077 0.000 0.895 73 D CB 1.264 42.122 40.800 0.096 0.000 1.046 73 D HN 0.125 nan 8.370 nan 0.000 0.498 74 A N 4.006 126.870 122.820 0.074 0.000 2.070 74 A HA -0.152 4.166 4.320 -0.003 0.000 0.220 74 A C 1.577 179.227 177.584 0.110 0.000 1.159 74 A CA 1.057 53.141 52.037 0.078 0.000 0.656 74 A CB 0.067 19.105 19.000 0.063 0.000 0.800 74 A HN 0.518 nan 8.150 nan 0.000 0.453 75 D N -1.408 119.068 120.400 0.128 0.000 2.327 75 D HA 0.047 4.685 4.640 -0.003 0.000 0.205 75 D C 0.586 177.064 176.300 0.296 0.000 0.989 75 D CA 0.205 54.324 54.000 0.198 0.000 0.873 75 D CB -0.327 40.533 40.800 0.100 0.000 0.955 75 D HN 0.353 nan 8.370 nan 0.000 0.515 76 C N 1.534 120.942 119.300 0.178 0.000 2.514 76 C HA 0.289 4.748 4.460 -0.003 0.000 0.392 76 C C 1.563 176.631 174.990 0.129 0.000 1.294 76 C CA -0.330 58.781 59.018 0.156 0.000 1.957 76 C CB -0.356 27.443 27.740 0.098 0.000 2.541 76 C HN 0.221 nan 8.230 nan 0.000 0.569 77 R N 3.083 123.653 120.500 0.118 0.000 2.394 77 R HA 0.421 4.759 4.340 -0.003 0.000 0.220 77 R C 0.135 176.461 176.300 0.044 0.000 0.887 77 R CA 0.329 56.452 56.100 0.038 0.000 1.034 77 R CB 0.533 30.791 30.300 -0.069 0.000 1.179 77 R HN 0.742 nan 8.270 nan 0.000 0.561 78 A N 0.389 123.245 122.820 0.061 0.000 2.604 78 A HA 0.615 4.934 4.320 -0.003 0.000 0.295 78 A C -1.448 176.167 177.584 0.051 0.000 1.067 78 A CA -0.546 51.519 52.037 0.048 0.000 0.683 78 A CB 1.797 20.812 19.000 0.026 0.000 1.281 78 A HN -0.073 nan 8.150 nan 0.000 0.407 79 V N 0.757 120.706 119.914 0.059 0.000 2.709 79 V HA 0.619 4.737 4.120 -0.003 0.000 0.308 79 V C -0.548 175.587 176.094 0.069 0.000 1.062 79 V CA -0.649 61.695 62.300 0.073 0.000 0.901 79 V CB 1.762 33.669 31.823 0.140 0.000 1.003 79 V HN 0.781 nan 8.190 nan 0.000 0.425 80 V N 5.445 125.399 119.914 0.066 0.000 2.459 80 V HA 0.549 4.667 4.120 -0.003 0.000 0.295 80 V C -0.304 175.916 176.094 0.210 0.000 1.029 80 V CA -0.424 61.914 62.300 0.062 0.000 0.874 80 V CB 1.820 33.590 31.823 -0.087 0.000 0.985 80 V HN 0.682 nan 8.190 nan 0.000 0.438 81 I N 4.592 125.298 120.570 0.227 0.000 2.389 81 I HA 0.609 4.777 4.170 -0.003 0.000 0.288 81 I C 0.221 176.571 176.117 0.389 0.000 0.999 81 I CA 0.014 61.504 61.300 0.316 0.000 1.129 81 I CB 1.839 40.042 38.000 0.339 0.000 1.288 81 I HN 0.772 nan 8.210 nan 0.000 0.444 82 S N 4.087 120.026 115.700 0.398 0.000 2.811 82 S HA 0.905 5.373 4.470 -0.003 0.000 0.311 82 S C -0.466 174.271 174.600 0.228 0.000 1.152 82 S CA -0.784 57.686 58.200 0.450 0.000 0.864 82 S CB 2.015 65.473 63.200 0.429 0.000 1.226 82 S HN 0.707 nan 8.310 nan 0.000 0.541 83 G N -0.335 108.612 108.800 0.243 0.000 2.495 83 G HA2 0.703 4.661 3.960 -0.003 0.000 0.318 83 G HA3 0.703 4.661 3.960 -0.003 0.000 0.318 83 G C -0.394 174.583 174.900 0.129 0.000 1.257 83 G CA -0.587 44.512 45.100 -0.002 0.000 0.962 83 G HN 1.103 nan 8.290 nan 0.000 0.483 84 A N 0.600 123.427 122.820 0.011 0.000 2.371 84 A HA 0.849 5.167 4.320 -0.003 0.000 0.257 84 A C 1.231 178.849 177.584 0.057 0.000 1.089 84 A CA 1.042 53.094 52.037 0.025 0.000 0.794 84 A CB 0.077 19.059 19.000 -0.030 0.000 1.029 84 A HN 2.682 nan 8.150 nan 0.000 0.488 85 G N 1.244 110.091 108.800 0.077 0.000 2.499 85 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.232 85 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.232 85 G C 0.664 175.678 174.900 0.190 0.000 1.251 85 G CA 0.213 45.360 45.100 0.078 0.000 0.917 85 G HN 0.719 nan 8.290 nan 0.000 0.580 86 K N 0.323 120.783 120.400 0.100 0.000 2.288 86 K HA 0.077 4.395 4.320 -0.003 0.000 0.201 86 K C 1.405 177.977 176.600 -0.047 0.000 1.048 86 K CA 1.822 58.165 56.287 0.094 0.000 0.956 86 K CB -0.110 32.408 32.500 0.030 0.000 0.746 86 K HN 0.807 nan 8.250 nan 0.000 0.461 87 M N -3.558 115.910 119.600 -0.219 0.000 2.578 87 M HA 0.227 4.705 4.480 -0.003 0.000 0.276 87 M C 0.039 176.077 176.300 -0.437 0.000 1.245 87 M CA -0.649 54.353 55.300 -0.497 0.000 0.871 87 M CB 1.085 33.502 32.600 -0.305 0.000 1.722 87 M HN -0.188 nan 8.290 nan 0.000 0.473 88 F N 1.570 121.159 119.950 -0.601 0.000 2.046 88 F HA 0.113 4.638 4.527 -0.003 0.000 0.297 88 F C 0.798 176.439 175.800 -0.265 0.000 1.123 88 F CA 2.515 60.309 58.000 -0.344 0.000 1.199 88 F CB 0.194 39.007 39.000 -0.313 0.000 0.972 88 F HN 0.823 nan 8.300 nan 0.000 0.474 89 T N -2.007 112.406 114.554 -0.234 0.000 3.087 89 T HA 0.509 4.857 4.350 -0.003 0.000 0.351 89 T C -0.009 174.575 174.700 -0.193 0.000 1.520 89 T CA -0.299 61.624 62.100 -0.296 0.000 1.111 89 T CB 1.039 69.655 68.868 -0.419 0.000 1.353 89 T HN 0.236 nan 8.240 nan 0.000 0.481 90 A N 2.046 124.762 122.820 -0.173 0.000 2.169 90 A HA 0.661 4.979 4.320 -0.003 0.000 0.212 90 A C 1.529 179.069 177.584 -0.073 0.000 1.153 90 A CA 1.464 53.442 52.037 -0.099 0.000 0.756 90 A CB -1.108 17.846 19.000 -0.077 0.000 0.813 90 A HN 2.156 nan 8.150 nan 0.000 0.471 91 G N -0.802 107.927 108.800 -0.118 0.000 2.451 91 G HA2 -0.128 3.830 3.960 -0.003 0.000 0.208 91 G HA3 -0.128 3.830 3.960 -0.003 0.000 0.208 91 G C -0.060 174.805 174.900 -0.059 0.000 1.248 91 G CA -0.313 44.746 45.100 -0.069 0.000 0.989 91 G HN 0.768 nan 8.290 nan 0.000 0.559 92 I N 1.598 122.206 120.570 0.063 0.000 2.710 92 I HA 0.166 4.334 4.170 -0.003 0.000 0.286 92 I C 0.345 176.500 176.117 0.065 0.000 1.181 92 I CA -0.060 61.322 61.300 0.137 0.000 1.430 92 I CB 0.500 38.629 38.000 0.216 0.000 1.367 92 I HN 0.528 nan 8.210 nan 0.000 0.577 93 D N 7.453 127.893 120.400 0.067 0.000 2.348 93 D HA 0.016 4.654 4.640 -0.003 0.000 0.259 93 D C 1.073 177.413 176.300 0.066 0.000 1.296 93 D CA 0.235 54.263 54.000 0.046 0.000 0.931 93 D CB 0.719 41.549 40.800 0.050 0.000 1.067 93 D HN 0.530 nan 8.370 nan 0.000 0.503 94 L N 3.686 124.938 121.223 0.050 0.000 2.265 94 L HA -0.206 4.132 4.340 -0.003 0.000 0.215 94 L C 2.381 179.281 176.870 0.051 0.000 1.117 94 L CA 0.502 55.372 54.840 0.051 0.000 0.782 94 L CB -0.223 41.861 42.059 0.042 0.000 0.914 94 L HN 0.470 nan 8.230 nan 0.000 0.441 95 M N -0.560 119.069 119.600 0.048 0.000 2.065 95 M HA -0.224 4.254 4.480 -0.003 0.000 0.259 95 M C 1.736 178.073 176.300 0.062 0.000 1.071 95 M CA 1.887 57.216 55.300 0.048 0.000 1.109 95 M CB -1.378 31.248 32.600 0.043 0.000 1.313 95 M HN 0.165 nan 8.290 nan 0.000 0.408 96 D N 0.519 120.964 120.400 0.075 0.000 2.144 96 D HA -0.039 4.599 4.640 -0.003 0.000 0.200 96 D C 2.401 178.759 176.300 0.096 0.000 0.978 96 D CA 1.929 55.986 54.000 0.094 0.000 0.833 96 D CB -0.420 40.453 40.800 0.121 0.000 0.961 96 D HN 0.401 nan 8.370 nan 0.000 0.470 97 M N 0.508 120.158 119.600 0.084 0.000 2.213 97 M HA 0.228 4.706 4.480 -0.003 0.000 0.263 97 M C 2.377 178.723 176.300 0.075 0.000 1.062 97 M CA 1.986 57.332 55.300 0.076 0.000 1.105 97 M CB -1.528 31.110 32.600 0.062 0.000 1.385 97 M HN 0.179 nan 8.290 nan 0.000 0.417 98 A N 0.605 123.466 122.820 0.067 0.000 1.873 98 A HA 0.141 4.459 4.320 -0.003 0.000 0.215 98 A C 2.790 180.414 177.584 0.068 0.000 1.186 98 A CA 2.696 54.769 52.037 0.060 0.000 0.616 98 A CB -1.356 17.674 19.000 0.050 0.000 0.823 98 A HN 1.118 nan 8.150 nan 0.000 0.442 99 S N 0.401 116.145 115.700 0.073 0.000 2.372 99 S HA -0.302 4.166 4.470 -0.003 0.000 0.227 99 S C 1.698 176.360 174.600 0.104 0.000 1.044 99 S CA 2.073 60.321 58.200 0.079 0.000 1.050 99 S CB -0.592 62.658 63.200 0.083 0.000 0.901 99 S HN 0.554 nan 8.310 nan 0.000 0.447 100 D N 0.463 120.937 120.400 0.124 0.000 2.123 100 D HA 0.022 4.660 4.640 -0.003 0.000 0.200 100 D C 2.092 178.504 176.300 0.187 0.000 0.976 100 D CA 1.699 55.800 54.000 0.169 0.000 0.831 100 D CB -0.422 40.444 40.800 0.111 0.000 0.974 100 D HN 0.570 nan 8.370 nan 0.000 0.469 101 I N 0.259 120.901 120.570 0.119 0.000 3.081 101 I HA 0.248 4.416 4.170 -0.003 0.000 0.274 101 I C 2.647 178.808 176.117 0.073 0.000 1.178 101 I CA 1.107 62.466 61.300 0.099 0.000 1.460 101 I CB -1.413 36.630 38.000 0.071 0.000 1.137 101 I HN 0.127 nan 8.210 nan 0.000 0.443 102 L N -0.460 120.800 121.223 0.061 0.000 2.209 102 L HA 0.567 4.905 4.340 -0.003 0.000 0.207 102 L C 1.958 178.844 176.870 0.028 0.000 1.094 102 L CA 1.811 56.675 54.840 0.040 0.000 0.790 102 L CB -1.656 40.424 42.059 0.036 0.000 0.932 102 L HN 1.088 nan 8.230 nan 0.000 0.447 103 Q N 1.556 121.375 119.800 0.032 0.000 2.788 103 Q HA 0.572 4.910 4.340 -0.003 0.000 0.261 103 Q C -2.803 173.177 176.000 -0.034 0.000 1.029 103 Q CA -1.494 54.308 55.803 -0.001 0.000 0.848 103 Q CB -0.313 28.426 28.738 0.002 0.000 1.185 103 Q HN 0.675 nan 8.270 nan 0.000 0.482 104 P HA 0.487 nan 4.420 nan 0.000 0.292 104 P C -0.238 176.765 177.300 -0.496 0.000 1.287 104 P CA -0.131 62.837 63.100 -0.221 0.000 0.800 104 P CB 1.021 32.721 31.700 0.001 0.000 0.945 105 K N 1.343 121.072 120.400 -1.118 0.000 2.326 105 K HA 0.596 4.914 4.320 -0.003 0.000 0.275 105 K C 0.631 176.960 176.600 -0.452 0.000 1.018 105 K CA 0.251 56.103 56.287 -0.724 0.000 0.962 105 K CB -0.445 31.636 32.500 -0.698 0.000 0.953 105 K HN 1.047 nan 8.250 nan 0.000 0.475 106 G N -0.517 108.157 108.800 -0.210 0.000 2.528 106 G HA2 0.417 4.375 3.960 -0.003 0.000 0.681 106 G HA3 0.417 4.375 3.960 -0.003 0.000 0.681 106 G C 0.258 175.124 174.900 -0.057 0.000 1.340 106 G CA 0.795 45.843 45.100 -0.088 0.000 0.855 106 G HN 1.072 nan 8.290 nan 0.000 0.649 107 D N 1.059 121.442 120.400 -0.027 0.000 2.096 107 D HA 0.302 4.940 4.640 -0.003 0.000 0.214 107 D C 1.248 177.547 176.300 -0.003 0.000 0.974 107 D CA 2.294 56.284 54.000 -0.017 0.000 0.890 107 D CB -0.522 40.271 40.800 -0.012 0.000 1.016 107 D HN 1.097 nan 8.370 nan 0.000 0.447 108 D N -1.269 119.140 120.400 0.015 0.000 2.478 108 D HA 0.264 4.902 4.640 -0.003 0.000 0.274 108 D C 1.418 177.742 176.300 0.040 0.000 1.234 108 D CA 0.017 54.032 54.000 0.025 0.000 1.069 108 D CB 0.860 41.677 40.800 0.029 0.000 1.113 108 D HN 0.121 nan 8.370 nan 0.000 0.571 109 V N -0.153 119.785 119.914 0.040 0.000 2.343 109 V HA -0.191 3.927 4.120 -0.003 0.000 0.247 109 V C 2.465 178.601 176.094 0.070 0.000 1.051 109 V CA 2.430 64.756 62.300 0.044 0.000 1.036 109 V CB -1.234 30.607 31.823 0.030 0.000 0.654 109 V HN 0.734 nan 8.190 nan 0.000 0.451 110 A N 0.027 122.900 122.820 0.090 0.000 1.902 110 A HA -0.224 4.094 4.320 -0.003 0.000 0.217 110 A C 2.389 180.138 177.584 0.275 0.000 1.181 110 A CA 1.866 53.992 52.037 0.148 0.000 0.623 110 A CB -0.466 18.635 19.000 0.168 0.000 0.818 110 A HN 0.515 nan 8.150 nan 0.000 0.443 111 R N -0.735 119.896 120.500 0.218 0.000 2.090 111 R HA 0.047 4.385 4.340 -0.003 0.000 0.228 111 R C 1.976 178.409 176.300 0.221 0.000 1.110 111 R CA 1.329 57.565 56.100 0.227 0.000 0.973 111 R CB -0.442 29.914 30.300 0.093 0.000 0.869 111 R HN 0.562 nan 8.270 nan 0.000 0.440 112 I N 0.492 121.150 120.570 0.145 0.000 2.226 112 I HA -0.294 3.874 4.170 -0.003 0.000 0.245 112 I C 2.176 178.417 176.117 0.206 0.000 1.100 112 I CA 1.229 62.619 61.300 0.150 0.000 1.374 112 I CB -0.244 37.805 38.000 0.082 0.000 1.057 112 I HN 0.078 nan 8.210 nan 0.000 0.413 113 S N -0.103 115.679 115.700 0.136 0.000 2.359 113 S HA -0.246 4.222 4.470 -0.003 0.000 0.223 113 S C 1.619 176.253 174.600 0.056 0.000 1.039 113 S CA 1.685 59.912 58.200 0.044 0.000 1.042 113 S CB -0.526 62.639 63.200 -0.058 0.000 0.915 113 S HN 0.448 nan 8.310 nan 0.000 0.439 114 W N 0.536 121.864 121.300 0.046 0.000 2.342 114 W HA -0.155 4.503 4.660 -0.002 0.000 0.297 114 W C 2.322 178.864 176.519 0.039 0.000 1.213 114 W CA 1.195 58.558 57.345 0.031 0.000 1.251 114 W CB -0.666 28.815 29.460 0.035 0.000 1.136 114 W HN 0.431 nan 8.180 nan 0.000 0.526 115 Y N 0.160 120.573 120.300 0.189 0.000 2.200 115 Y HA -0.190 4.358 4.550 -0.003 0.000 0.290 115 Y C 2.089 177.995 175.900 0.010 0.000 1.137 115 Y CA 1.824 59.971 58.100 0.079 0.000 1.163 115 Y CB -0.687 37.803 38.460 0.051 0.000 0.988 115 Y HN -0.159 nan 8.280 nan 0.000 0.518 116 L N 0.067 121.271 121.223 -0.031 0.000 2.141 116 L HA -0.155 4.183 4.340 -0.003 0.000 0.209 116 L C 2.772 179.530 176.870 -0.187 0.000 1.094 116 L CA 1.299 56.043 54.840 -0.160 0.000 0.763 116 L CB -0.498 41.554 42.059 -0.011 0.000 0.908 116 L HN 0.176 nan 8.230 nan 0.000 0.437 117 R N 0.377 120.805 120.500 -0.120 0.000 2.081 117 R HA -0.224 4.114 4.340 -0.003 0.000 0.235 117 R C 1.922 178.134 176.300 -0.147 0.000 1.131 117 R CA 2.114 58.138 56.100 -0.127 0.000 0.960 117 R CB -0.169 30.053 30.300 -0.130 0.000 0.856 117 R HN 0.321 nan 8.270 nan 0.000 0.436 118 D N 0.109 120.421 120.400 -0.147 0.000 2.097 118 D HA -0.147 4.491 4.640 -0.003 0.000 0.195 118 D C 1.908 178.021 176.300 -0.311 0.000 0.989 118 D CA 1.396 55.292 54.000 -0.173 0.000 0.827 118 D CB -0.019 40.700 40.800 -0.135 0.000 0.966 118 D HN 0.281 nan 8.370 nan 0.000 0.456 119 I N 0.135 120.427 120.570 -0.462 0.000 2.179 119 I HA -0.238 3.930 4.170 -0.003 0.000 0.242 119 I C 2.363 178.100 176.117 -0.633 0.000 1.088 119 I CA 0.809 61.709 61.300 -0.667 0.000 1.357 119 I CB -0.266 37.314 38.000 -0.700 0.000 1.051 119 I HN 0.135 nan 8.210 nan 0.000 0.409 120 I N 0.294 120.646 120.570 -0.363 0.000 2.163 120 I HA -0.315 3.853 4.170 -0.003 0.000 0.243 120 I C 2.568 178.588 176.117 -0.162 0.000 1.085 120 I CA 1.709 62.886 61.300 -0.205 0.000 1.347 120 I CB -0.678 37.252 38.000 -0.116 0.000 1.044 120 I HN 0.237 nan 8.210 nan 0.000 0.408 121 T N 0.382 114.840 114.554 -0.160 0.000 2.684 121 T HA -0.181 4.167 4.350 -0.003 0.000 0.267 121 T C 2.044 176.679 174.700 -0.108 0.000 1.036 121 T CA 1.313 63.351 62.100 -0.104 0.000 1.148 121 T CB -0.246 68.569 68.868 -0.088 0.000 0.863 121 T HN 0.290 nan 8.240 nan 0.000 0.436 122 R N -0.254 120.128 120.500 -0.197 0.000 2.081 122 R HA -0.069 4.269 4.340 -0.003 0.000 0.235 122 R C 2.359 178.625 176.300 -0.058 0.000 1.131 122 R CA 1.280 57.279 56.100 -0.169 0.000 0.960 122 R CB -0.390 29.746 30.300 -0.274 0.000 0.856 122 R HN 0.416 nan 8.270 nan 0.000 0.436 123 Y N 1.396 121.566 120.300 -0.217 0.000 2.224 123 Y HA -0.162 4.386 4.550 -0.003 0.000 0.289 123 Y C 2.315 178.136 175.900 -0.131 0.000 1.146 123 Y CA 0.760 58.681 58.100 -0.297 0.000 1.182 123 Y CB -0.700 37.360 38.460 -0.667 0.000 0.983 123 Y HN 0.139 nan 8.280 nan 0.000 0.524 124 Q N -0.307 119.538 119.800 0.076 0.000 2.181 124 Q HA -0.252 4.086 4.340 -0.003 0.000 0.205 124 Q C 2.076 178.103 176.000 0.045 0.000 0.980 124 Q CA 1.693 57.551 55.803 0.091 0.000 0.862 124 Q CB -0.152 28.622 28.738 0.061 0.000 0.905 124 Q HN 0.333 nan 8.270 nan 0.000 0.429 125 E N 0.077 120.284 120.200 0.012 0.000 2.153 125 E HA -0.143 4.205 4.350 -0.003 0.000 0.194 125 E C 1.694 178.256 176.600 -0.063 0.000 0.988 125 E CA 1.513 57.909 56.400 -0.006 0.000 0.811 125 E CB -0.150 29.549 29.700 -0.001 0.000 0.746 125 E HN 0.243 nan 8.360 nan 0.000 0.466 126 T N -0.092 114.378 114.554 -0.140 0.000 2.721 126 T HA -0.191 4.157 4.350 -0.003 0.000 0.268 126 T C 0.973 175.395 174.700 -0.464 0.000 1.038 126 T CA 1.673 63.542 62.100 -0.384 0.000 1.145 126 T CB -0.323 68.246 68.868 -0.498 0.000 0.858 126 T HN 0.189 nan 8.240 nan 0.000 0.459 127 F N 0.624 120.594 119.950 0.033 0.000 2.622 127 F HA 0.330 4.855 4.527 -0.003 0.000 0.288 127 F C 2.060 177.819 175.800 -0.069 0.000 1.120 127 F CA -0.636 57.336 58.000 -0.047 0.000 1.423 127 F CB -0.714 38.300 39.000 0.023 0.000 1.127 127 F HN 0.005 nan 8.300 nan 0.000 0.588 128 N N 1.089 119.849 118.700 0.099 0.000 2.205 128 N HA -0.140 4.599 4.740 -0.003 0.000 0.186 128 N C 2.184 177.704 175.510 0.017 0.000 1.015 128 N CA 1.784 54.865 53.050 0.052 0.000 0.862 128 N CB -0.724 37.787 38.487 0.041 0.000 0.986 128 N HN 0.323 nan 8.380 nan 0.000 0.429 129 V N -1.076 118.832 119.914 -0.010 0.000 2.759 129 V HA -0.085 4.033 4.120 -0.003 0.000 0.256 129 V C 2.026 178.097 176.094 -0.039 0.000 1.080 129 V CA 1.096 63.402 62.300 0.009 0.000 1.101 129 V CB -0.753 31.103 31.823 0.055 0.000 0.698 129 V HN 0.132 nan 8.190 nan 0.000 0.477 130 I N 0.059 120.498 120.570 -0.217 0.000 2.233 130 I HA -0.079 4.089 4.170 -0.003 0.000 0.243 130 I C 2.868 178.938 176.117 -0.078 0.000 1.093 130 I CA 1.438 62.532 61.300 -0.343 0.000 1.380 130 I CB -0.446 37.288 38.000 -0.442 0.000 1.067 130 I HN 0.240 nan 8.210 nan 0.000 0.413 131 E N 0.977 121.153 120.200 -0.040 0.000 2.106 131 E HA -0.140 4.209 4.350 -0.003 0.000 0.192 131 E C 2.252 178.865 176.600 0.022 0.000 0.984 131 E CA 0.924 57.321 56.400 -0.004 0.000 0.806 131 E CB -0.230 29.469 29.700 -0.002 0.000 0.750 131 E HN 0.465 nan 8.360 nan 0.000 0.458 132 R N 0.100 120.623 120.500 0.038 0.000 2.148 132 R HA -0.000 4.338 4.340 -0.003 0.000 0.223 132 R C 1.151 177.505 176.300 0.089 0.000 1.088 132 R CA 0.194 56.331 56.100 0.062 0.000 0.985 132 R CB -0.456 29.886 30.300 0.069 0.000 0.880 132 R HN 0.079 nan 8.270 nan 0.000 0.451 133 C N 3.682 123.050 119.300 0.113 0.000 2.638 133 C HA 0.106 4.565 4.460 -0.003 0.000 0.410 133 C C -1.131 173.928 174.990 0.116 0.000 1.404 133 C CA -1.699 57.411 59.018 0.154 0.000 1.651 133 C CB 0.514 28.411 27.740 0.262 0.000 2.495 133 C HN 0.275 nan 8.230 nan 0.000 0.606 134 P HA 0.059 nan 4.420 nan 0.000 0.249 134 P C -0.246 177.101 177.300 0.078 0.000 1.229 134 P CA 0.720 63.872 63.100 0.087 0.000 0.788 134 P CB -0.034 31.731 31.700 0.110 0.000 1.072 135 K N 1.285 121.741 120.400 0.093 0.000 2.276 135 K HA 0.314 4.632 4.320 -0.003 0.000 0.283 135 K C -2.439 174.207 176.600 0.076 0.000 1.044 135 K CA -2.282 54.053 56.287 0.080 0.000 0.944 135 K CB -0.824 31.731 32.500 0.091 0.000 1.012 135 K HN -0.037 nan 8.250 nan 0.000 0.472 136 P HA -0.048 nan 4.420 nan 0.000 0.264 136 P C -0.921 176.407 177.300 0.048 0.000 1.183 136 P CA -0.012 63.107 63.100 0.031 0.000 0.763 136 P CB 0.548 32.253 31.700 0.008 0.000 0.807 137 V N 5.604 125.543 119.914 0.043 0.000 2.487 137 V HA 0.387 4.505 4.120 -0.003 0.000 0.298 137 V C 0.183 176.281 176.094 0.006 0.000 1.028 137 V CA -0.395 61.946 62.300 0.069 0.000 0.860 137 V CB 1.586 33.483 31.823 0.123 0.000 0.991 137 V HN 0.343 nan 8.190 nan 0.000 0.427 138 I N 4.085 124.648 120.570 -0.012 0.000 2.355 138 I HA 0.639 4.807 4.170 -0.003 0.000 0.288 138 I C 0.593 176.686 176.117 -0.041 0.000 0.999 138 I CA -0.327 60.916 61.300 -0.095 0.000 1.163 138 I CB 1.735 39.618 38.000 -0.196 0.000 1.316 138 I HN 0.690 nan 8.210 nan 0.000 0.454 139 A N 5.442 128.235 122.820 -0.044 0.000 2.362 139 A HA 0.767 5.085 4.320 -0.003 0.000 0.276 139 A C 0.139 177.710 177.584 -0.023 0.000 1.153 139 A CA -0.333 51.695 52.037 -0.015 0.000 0.813 139 A CB 0.375 19.326 19.000 -0.081 0.000 1.081 139 A HN 0.795 nan 8.150 nan 0.000 0.507 140 A N 3.363 126.203 122.820 0.033 0.000 2.431 140 A HA 0.577 4.895 4.320 -0.003 0.000 0.318 140 A C -0.581 177.045 177.584 0.069 0.000 1.330 140 A CA -0.363 51.721 52.037 0.078 0.000 0.804 140 A CB 0.389 19.428 19.000 0.066 0.000 1.135 140 A HN 0.832 nan 8.150 nan 0.000 0.483 141 V N 5.669 125.559 119.914 -0.040 0.000 2.394 141 V HA 0.457 4.575 4.120 -0.003 0.000 0.282 141 V C -0.008 176.102 176.094 0.028 0.000 1.031 141 V CA -0.491 61.679 62.300 -0.215 0.000 0.881 141 V CB 1.129 32.661 31.823 -0.484 0.000 0.982 141 V HN 0.969 nan 8.190 nan 0.000 0.451 142 H N 2.808 121.850 119.070 -0.045 0.000 2.797 142 H HA 0.793 5.347 4.556 -0.003 0.000 0.372 142 H C 0.266 175.522 175.328 -0.119 0.000 1.168 142 H CA -0.153 55.861 56.048 -0.058 0.000 1.163 142 H CB 1.696 31.462 29.762 0.007 0.000 1.778 142 H HN 0.995 nan 8.280 nan 0.000 0.551 143 G N 0.381 109.025 108.800 -0.261 0.000 2.601 143 G HA2 -0.163 3.796 3.960 -0.003 0.000 0.261 143 G HA3 -0.163 3.796 3.960 -0.003 0.000 0.261 143 G C 0.321 174.809 174.900 -0.688 0.000 1.289 143 G CA -0.024 44.861 45.100 -0.358 0.000 0.920 143 G HN 1.119 nan 8.290 nan 0.000 0.571 144 G N -1.462 106.830 108.800 -0.847 0.000 2.441 144 G HA2 0.507 4.466 3.960 -0.003 0.000 0.243 144 G HA3 0.507 4.466 3.960 -0.003 0.000 0.243 144 G C 0.201 174.612 174.900 -0.816 0.000 1.281 144 G CA 0.932 45.129 45.100 -1.505 0.000 0.854 144 G HN 1.819 nan 8.290 nan 0.000 0.560 145 C N 4.996 123.800 119.300 -0.828 0.000 2.653 145 C HA 0.652 5.110 4.460 -0.003 0.000 0.291 145 C C -0.209 174.670 174.990 -0.186 0.000 1.064 145 C CA -1.022 57.792 59.018 -0.341 0.000 1.469 145 C CB -1.719 25.744 27.740 -0.462 0.000 1.861 145 C HN 0.545 nan 8.230 nan 0.000 0.434 146 I N 5.883 126.400 120.570 -0.088 0.000 2.474 146 I HA 0.600 4.768 4.170 -0.003 0.000 0.294 146 I C 1.219 177.356 176.117 0.033 0.000 1.005 146 I CA 0.684 61.989 61.300 0.009 0.000 1.113 146 I CB 1.756 39.779 38.000 0.038 0.000 1.289 146 I HN 0.887 nan 8.210 nan 0.000 0.436 147 G N 4.440 113.279 108.800 0.065 0.000 2.686 147 G HA2 -0.367 3.591 3.960 -0.003 0.000 0.329 147 G HA3 -0.367 3.591 3.960 -0.003 0.000 0.329 147 G C 1.107 176.056 174.900 0.081 0.000 1.187 147 G CA 0.655 45.800 45.100 0.076 0.000 0.965 147 G HN 0.954 nan 8.290 nan 0.000 0.549 148 G N 0.674 109.545 108.800 0.118 0.000 2.503 148 G HA2 0.087 4.045 3.960 -0.003 0.000 0.221 148 G HA3 0.087 4.045 3.960 -0.003 0.000 0.221 148 G C 1.979 176.879 174.900 0.001 0.000 1.131 148 G CA 2.294 47.498 45.100 0.173 0.000 0.756 148 G HN 1.831 nan 8.290 nan 0.000 0.572 149 G N 0.231 109.027 108.800 -0.005 0.000 2.442 149 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.219 149 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.219 149 G C 1.743 176.659 174.900 0.027 0.000 1.141 149 G CA 1.288 46.425 45.100 0.062 0.000 0.763 149 G HN 0.377 nan 8.290 nan 0.000 0.554 150 V N 1.291 121.211 119.914 0.010 0.000 2.453 150 V HA -0.119 3.999 4.120 -0.003 0.000 0.247 150 V C 2.441 178.458 176.094 -0.130 0.000 1.048 150 V CA 2.153 64.451 62.300 -0.003 0.000 1.049 150 V CB -0.580 31.269 31.823 0.044 0.000 0.672 150 V HN 0.353 nan 8.190 nan 0.000 0.457 151 D N 0.332 120.618 120.400 -0.189 0.000 2.144 151 D HA -0.195 4.443 4.640 -0.003 0.000 0.199 151 D C 2.039 177.859 176.300 -0.800 0.000 0.984 151 D CA 1.238 55.041 54.000 -0.329 0.000 0.834 151 D CB -0.153 40.575 40.800 -0.121 0.000 0.955 151 D HN 0.365 nan 8.370 nan 0.000 0.465 152 L N 0.832 121.392 121.223 -1.105 0.000 1.976 152 L HA -0.163 4.175 4.340 -0.003 0.000 0.209 152 L C 2.351 179.016 176.870 -0.343 0.000 1.071 152 L CA 1.306 55.548 54.840 -0.996 0.000 0.746 152 L CB -0.312 41.501 42.059 -0.410 0.000 0.890 152 L HN 0.132 nan 8.230 nan 0.000 0.432 153 V N -2.945 116.864 119.914 -0.175 0.000 2.626 153 V HA -0.174 3.944 4.120 -0.003 0.000 0.252 153 V C 2.403 178.416 176.094 -0.135 0.000 1.067 153 V CA 1.802 64.033 62.300 -0.116 0.000 1.081 153 V CB -1.698 30.056 31.823 -0.116 0.000 0.686 153 V HN 0.723 nan 8.190 nan 0.000 0.468 154 T N -1.710 112.750 114.554 -0.155 0.000 3.035 154 T HA 0.195 4.543 4.350 -0.003 0.000 0.268 154 T C 1.733 176.369 174.700 -0.107 0.000 1.109 154 T CA 1.195 63.215 62.100 -0.132 0.000 1.119 154 T CB -0.301 68.493 68.868 -0.122 0.000 0.900 154 T HN 0.830 nan 8.240 nan 0.000 0.503 155 A N -0.028 122.721 122.820 -0.118 0.000 2.218 155 A HA 0.387 4.705 4.320 -0.003 0.000 0.209 155 A C 1.330 178.871 177.584 -0.070 0.000 1.168 155 A CA -0.344 51.650 52.037 -0.072 0.000 0.804 155 A CB -0.625 18.357 19.000 -0.030 0.000 0.834 155 A HN 0.638 nan 8.150 nan 0.000 0.482 156 C N -0.632 118.621 119.300 -0.078 0.000 2.500 156 C HA 0.269 4.727 4.460 -0.003 0.000 0.367 156 C C 1.839 176.797 174.990 -0.054 0.000 1.283 156 C CA -0.015 58.968 59.018 -0.057 0.000 2.456 156 C CB 1.003 28.716 27.740 -0.046 0.000 2.457 156 C HN 0.684 nan 8.230 nan 0.000 0.632 157 D N -0.037 120.338 120.400 -0.041 0.000 2.137 157 D HA 0.068 4.706 4.640 -0.003 0.000 0.202 157 D C 0.230 176.500 176.300 -0.050 0.000 0.970 157 D CA 1.318 55.294 54.000 -0.040 0.000 0.837 157 D CB 0.173 40.958 40.800 -0.026 0.000 0.981 157 D HN 0.572 nan 8.370 nan 0.000 0.475 158 I N 0.013 120.543 120.570 -0.067 0.000 2.647 158 I HA 0.405 4.573 4.170 -0.003 0.000 0.295 158 I C -0.456 175.606 176.117 -0.092 0.000 1.078 158 I CA -0.833 60.418 61.300 -0.082 0.000 1.048 158 I CB 2.531 40.449 38.000 -0.137 0.000 1.239 158 I HN -0.333 nan 8.210 nan 0.000 0.421 159 R N 4.523 125.010 120.500 -0.022 0.000 2.476 159 R HA 0.581 4.920 4.340 -0.003 0.000 0.305 159 R C -1.676 174.789 176.300 0.276 0.000 0.965 159 R CA -0.736 55.380 56.100 0.028 0.000 0.867 159 R CB 1.952 32.221 30.300 -0.052 0.000 1.176 159 R HN 0.346 nan 8.270 nan 0.000 0.447 160 Y N 1.017 121.354 120.300 0.061 0.000 2.549 160 Y HA 0.604 5.152 4.550 -0.003 0.000 0.339 160 Y C 0.395 176.393 175.900 0.164 0.000 1.053 160 Y CA -1.923 56.273 58.100 0.160 0.000 1.105 160 Y CB 1.813 40.421 38.460 0.246 0.000 1.258 160 Y HN 0.711 nan 8.280 nan 0.000 0.478 161 C N -0.212 119.303 119.300 0.357 0.000 3.241 161 C HA 0.991 5.449 4.460 -0.003 0.000 0.312 161 C C -0.228 174.920 174.990 0.263 0.000 1.350 161 C CA -1.111 58.065 59.018 0.264 0.000 1.415 161 C CB 0.916 28.813 27.740 0.262 0.000 1.770 161 C HN 1.095 nan 8.230 nan 0.000 0.466 162 A N 0.620 123.555 122.820 0.191 0.000 2.271 162 A HA 0.530 4.849 4.320 -0.003 0.000 0.288 162 A C 1.144 178.795 177.584 0.112 0.000 1.094 162 A CA 0.097 52.237 52.037 0.171 0.000 0.828 162 A CB 0.432 19.523 19.000 0.153 0.000 1.091 162 A HN 1.149 nan 8.150 nan 0.000 0.493 163 Q N 0.521 120.376 119.800 0.092 0.000 2.197 163 Q HA -0.207 4.131 4.340 -0.003 0.000 0.207 163 Q C 1.061 177.101 176.000 0.067 0.000 0.984 163 Q CA 2.661 58.501 55.803 0.062 0.000 0.869 163 Q CB -0.191 28.576 28.738 0.049 0.000 0.906 163 Q HN 0.877 nan 8.270 nan 0.000 0.426 164 D N -1.288 119.157 120.400 0.074 0.000 2.328 164 D HA 0.123 4.761 4.640 -0.003 0.000 0.226 164 D C -0.106 176.230 176.300 0.060 0.000 1.066 164 D CA 0.441 54.489 54.000 0.079 0.000 0.861 164 D CB -0.406 40.445 40.800 0.085 0.000 0.912 164 D HN 0.249 nan 8.370 nan 0.000 0.521 165 A N 0.226 123.048 122.820 0.003 0.000 2.351 165 A HA 0.567 4.885 4.320 -0.003 0.000 0.257 165 A C -0.346 177.160 177.584 -0.130 0.000 1.087 165 A CA -0.581 51.343 52.037 -0.189 0.000 0.798 165 A CB 0.110 18.963 19.000 -0.246 0.000 1.033 165 A HN 0.361 nan 8.150 nan 0.000 0.488 166 F N -1.348 118.335 119.950 -0.445 0.000 2.631 166 F HA 0.823 5.348 4.527 -0.003 0.000 0.308 166 F C -1.631 173.792 175.800 -0.627 0.000 1.097 166 F CA -1.749 56.032 58.000 -0.364 0.000 0.952 166 F CB 1.163 40.082 39.000 -0.135 0.000 1.307 166 F HN 0.333 nan 8.300 nan 0.000 0.450 167 F N 1.429 121.483 119.950 0.172 0.000 2.520 167 F HA 0.618 5.143 4.527 -0.003 0.000 0.322 167 F C -0.457 175.434 175.800 0.153 0.000 1.103 167 F CA -0.594 57.439 58.000 0.055 0.000 0.926 167 F CB 2.285 41.277 39.000 -0.012 0.000 1.154 167 F HN 0.704 nan 8.300 nan 0.000 0.453 168 Q N 2.402 122.359 119.800 0.263 0.000 2.275 168 Q HA 0.453 4.791 4.340 -0.003 0.000 0.258 168 Q C -1.872 174.207 176.000 0.132 0.000 0.960 168 Q CA -0.512 55.414 55.803 0.206 0.000 0.801 168 Q CB 2.268 31.158 28.738 0.253 0.000 1.302 168 Q HN 0.580 nan 8.270 nan 0.000 0.433 169 V N 5.080 125.050 119.914 0.094 0.000 2.223 169 V HA 0.061 4.180 4.120 -0.003 0.000 0.249 169 V C 0.946 177.079 176.094 0.065 0.000 1.233 169 V CA 0.003 62.341 62.300 0.062 0.000 1.131 169 V CB 0.340 32.177 31.823 0.023 0.000 1.298 169 V HN 0.661 nan 8.190 nan 0.000 0.498 170 K N 2.628 123.074 120.400 0.075 0.000 2.366 170 K HA -0.035 4.283 4.320 -0.003 0.000 0.198 170 K C 1.626 178.266 176.600 0.067 0.000 1.044 170 K CA 0.964 57.294 56.287 0.073 0.000 0.973 170 K CB 0.122 32.669 32.500 0.078 0.000 0.767 170 K HN 0.568 nan 8.250 nan 0.000 0.475 171 E N -0.161 120.080 120.200 0.068 0.000 2.086 171 E HA -0.203 4.145 4.350 -0.003 0.000 0.200 171 E C 1.771 178.409 176.600 0.064 0.000 1.012 171 E CA 1.487 57.927 56.400 0.068 0.000 0.812 171 E CB -0.471 29.271 29.700 0.070 0.000 0.743 171 E HN 0.137 nan 8.360 nan 0.000 0.453 172 V N 1.204 121.159 119.914 0.069 0.000 2.469 172 V HA -0.280 3.838 4.120 -0.003 0.000 0.251 172 V C 1.199 177.328 176.094 0.058 0.000 1.064 172 V CA 2.208 64.552 62.300 0.072 0.000 1.066 172 V CB -0.293 31.590 31.823 0.099 0.000 0.667 172 V HN 0.231 nan 8.190 nan 0.000 0.461 173 D N -0.374 120.059 120.400 0.055 0.000 2.178 173 D HA -0.103 4.535 4.640 -0.003 0.000 0.201 173 D C 2.029 178.353 176.300 0.041 0.000 0.980 173 D CA 1.552 55.579 54.000 0.045 0.000 0.842 173 D CB -0.114 40.712 40.800 0.043 0.000 0.948 173 D HN 0.454 nan 8.370 nan 0.000 0.472 174 V N -0.716 119.226 119.914 0.045 0.000 2.871 174 V HA 0.139 4.257 4.120 -0.003 0.000 0.256 174 V C 1.649 177.767 176.094 0.040 0.000 1.082 174 V CA 1.136 63.462 62.300 0.043 0.000 1.105 174 V CB 0.046 31.898 31.823 0.049 0.000 0.713 174 V HN 0.405 nan 8.190 nan 0.000 0.473 175 G N 0.641 109.466 108.800 0.041 0.000 2.145 175 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.145 175 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.145 175 G C -0.231 174.691 174.900 0.038 0.000 1.017 175 G CA 0.026 45.147 45.100 0.036 0.000 0.682 175 G HN 0.699 nan 8.290 nan 0.000 0.504 176 L N -2.807 118.443 121.223 0.045 0.000 2.415 176 L HA 1.010 5.348 4.340 -0.003 0.000 0.256 176 L C 0.115 177.017 176.870 0.054 0.000 1.010 176 L CA -0.976 53.891 54.840 0.044 0.000 0.826 176 L CB 1.597 43.681 42.059 0.042 0.000 1.405 176 L HN 0.782 nan 8.230 nan 0.000 0.410 177 A N 1.652 124.504 122.820 0.052 0.000 2.409 177 A HA 0.704 5.022 4.320 -0.003 0.000 0.262 177 A C 0.675 178.290 177.584 0.053 0.000 1.113 177 A CA 0.089 52.160 52.037 0.058 0.000 0.790 177 A CB 0.390 19.423 19.000 0.056 0.000 1.046 177 A HN 1.308 nan 8.150 nan 0.000 0.496 178 A N 2.715 125.568 122.820 0.055 0.000 2.561 178 A HA 0.310 4.628 4.320 -0.003 0.000 0.251 178 A C 0.506 178.126 177.584 0.059 0.000 1.062 178 A CA 0.676 52.751 52.037 0.063 0.000 0.761 178 A CB -0.146 18.889 19.000 0.057 0.000 0.986 178 A HN 0.906 nan 8.150 nan 0.000 0.510 179 D N 0.983 121.426 120.400 0.071 0.000 2.503 179 D HA 0.050 4.689 4.640 -0.003 0.000 0.218 179 D C 0.608 176.960 176.300 0.088 0.000 1.183 179 D CA 0.616 54.651 54.000 0.058 0.000 0.827 179 D CB -0.563 40.255 40.800 0.031 0.000 1.034 179 D HN 0.532 nan 8.370 nan 0.000 0.510 180 V N -3.612 116.393 119.914 0.152 0.000 3.483 180 V HA 0.767 4.885 4.120 -0.003 0.000 0.301 180 V C 1.247 177.522 176.094 0.301 0.000 1.389 180 V CA 0.544 62.992 62.300 0.247 0.000 1.101 180 V CB 0.256 32.302 31.823 0.372 0.000 0.971 180 V HN 0.328 nan 8.190 nan 0.000 0.434 181 G N -0.318 108.586 108.800 0.174 0.000 3.302 181 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.216 181 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.216 181 G C 0.776 175.699 174.900 0.038 0.000 1.008 181 G CA 0.345 45.514 45.100 0.115 0.000 0.852 181 G HN 0.275 nan 8.290 nan 0.000 0.485 182 T N 2.079 116.650 114.554 0.028 0.000 2.665 182 T HA -0.095 4.253 4.350 -0.003 0.000 0.268 182 T C 2.351 177.036 174.700 -0.025 0.000 1.035 182 T CA 1.627 63.719 62.100 -0.014 0.000 1.151 182 T CB -0.277 68.588 68.868 -0.005 0.000 0.862 182 T HN 0.277 nan 8.240 nan 0.000 0.438 183 L N 0.395 121.611 121.223 -0.011 0.000 2.376 183 L HA -0.031 4.307 4.340 -0.003 0.000 0.219 183 L C 2.512 179.364 176.870 -0.031 0.000 1.133 183 L CA 0.825 55.648 54.840 -0.028 0.000 0.816 183 L CB -0.419 41.631 42.059 -0.014 0.000 0.933 183 L HN 0.219 nan 8.230 nan 0.000 0.449 184 Q N -0.567 119.221 119.800 -0.020 0.000 2.297 184 Q HA 0.030 4.368 4.340 -0.003 0.000 0.203 184 Q C 2.067 178.043 176.000 -0.040 0.000 0.931 184 Q CA 0.874 56.660 55.803 -0.027 0.000 0.885 184 Q CB 0.239 28.969 28.738 -0.013 0.000 0.991 184 Q HN 0.340 nan 8.270 nan 0.000 0.498 185 R N -0.965 119.511 120.500 -0.042 0.000 2.191 185 R HA 0.167 4.505 4.340 -0.003 0.000 0.196 185 R C 1.795 178.052 176.300 -0.071 0.000 0.991 185 R CA 0.054 56.121 56.100 -0.055 0.000 1.075 185 R CB -0.203 30.066 30.300 -0.052 0.000 1.040 185 R HN 0.113 nan 8.270 nan 0.000 0.526 186 L N 3.152 124.329 121.223 -0.076 0.000 2.012 186 L HA -0.074 4.264 4.340 -0.003 0.000 0.210 186 L C -1.110 175.706 176.870 -0.091 0.000 1.073 186 L CA 2.068 56.852 54.840 -0.093 0.000 0.748 186 L CB -0.899 41.103 42.059 -0.094 0.000 0.891 186 L HN 0.021 nan 8.230 nan 0.000 0.431 187 P HA -0.145 nan 4.420 nan 0.000 0.230 187 P C 0.879 178.137 177.300 -0.071 0.000 1.158 187 P CA 1.417 64.469 63.100 -0.079 0.000 0.769 187 P CB -0.074 31.581 31.700 -0.075 0.000 0.807 188 K N -0.342 120.016 120.400 -0.070 0.000 2.361 188 K HA 0.077 4.395 4.320 -0.003 0.000 0.194 188 K C 1.650 178.210 176.600 -0.066 0.000 1.032 188 K CA 0.503 56.751 56.287 -0.065 0.000 1.048 188 K CB 0.248 32.709 32.500 -0.065 0.000 0.842 188 K HN 0.079 nan 8.250 nan 0.000 0.526 189 V N -0.836 119.032 119.914 -0.076 0.000 3.590 189 V HA 0.258 4.376 4.120 -0.003 0.000 0.265 189 V C 0.649 176.694 176.094 -0.082 0.000 1.239 189 V CA -0.184 62.068 62.300 -0.080 0.000 1.117 189 V CB -0.667 31.100 31.823 -0.093 0.000 0.818 189 V HN 0.165 nan 8.190 nan 0.000 0.451 190 I N -3.491 117.030 120.570 -0.083 0.000 3.042 190 I HA 0.920 5.088 4.170 -0.003 0.000 0.310 190 I C 1.127 177.205 176.117 -0.065 0.000 1.117 190 I CA -0.420 60.832 61.300 -0.079 0.000 1.003 190 I CB 1.695 39.637 38.000 -0.096 0.000 1.228 190 I HN -0.081 nan 8.210 nan 0.000 0.443 191 G N 1.284 110.051 108.800 -0.056 0.000 2.492 191 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.214 191 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.214 191 G C 0.509 175.382 174.900 -0.046 0.000 1.147 191 G CA 0.101 45.173 45.100 -0.046 0.000 0.809 191 G HN 0.629 nan 8.290 nan 0.000 0.533 192 N N 1.103 119.773 118.700 -0.049 0.000 2.448 192 N HA 0.106 4.844 4.740 -0.003 0.000 0.250 192 N C 1.138 176.618 175.510 -0.051 0.000 1.136 192 N CA -0.199 52.824 53.050 -0.044 0.000 0.953 192 N CB 0.984 39.446 38.487 -0.042 0.000 1.251 192 N HN 0.038 nan 8.380 nan 0.000 0.502 193 Q N 1.216 120.988 119.800 -0.046 0.000 2.269 193 Q HA -0.048 4.290 4.340 -0.003 0.000 0.201 193 Q C 1.556 177.524 176.000 -0.053 0.000 0.946 193 Q CA 0.495 56.265 55.803 -0.055 0.000 0.877 193 Q CB -0.299 28.413 28.738 -0.044 0.000 0.963 193 Q HN 0.631 nan 8.270 nan 0.000 0.472 194 S N 0.921 116.602 115.700 -0.032 0.000 2.370 194 S HA -0.150 4.318 4.470 -0.003 0.000 0.226 194 S C 1.861 176.441 174.600 -0.034 0.000 1.033 194 S CA 1.049 59.238 58.200 -0.019 0.000 1.011 194 S CB -0.128 63.068 63.200 -0.006 0.000 0.852 194 S HN 0.314 nan 8.310 nan 0.000 0.457 195 L N 1.665 122.863 121.223 -0.042 0.000 2.017 195 L HA 0.011 4.349 4.340 -0.003 0.000 0.208 195 L C 2.306 179.127 176.870 -0.081 0.000 1.073 195 L CA 1.682 56.493 54.840 -0.049 0.000 0.745 195 L CB -0.873 41.159 42.059 -0.045 0.000 0.894 195 L HN 0.215 nan 8.230 nan 0.000 0.432 196 V N 0.661 120.514 119.914 -0.101 0.000 2.252 196 V HA -0.360 3.758 4.120 -0.003 0.000 0.249 196 V C 2.439 178.396 176.094 -0.229 0.000 1.056 196 V CA 2.160 64.376 62.300 -0.140 0.000 1.022 196 V CB -1.042 30.704 31.823 -0.129 0.000 0.641 196 V HN 0.542 nan 8.190 nan 0.000 0.445 197 N N -0.161 118.380 118.700 -0.266 0.000 2.084 197 N HA -0.182 4.556 4.740 -0.003 0.000 0.190 197 N C 1.904 177.131 175.510 -0.471 0.000 1.030 197 N CA 1.627 54.361 53.050 -0.527 0.000 0.849 197 N CB -0.446 37.878 38.487 -0.271 0.000 1.012 197 N HN 0.632 nan 8.380 nan 0.000 0.423 198 E N 0.896 121.013 120.200 -0.139 0.000 2.070 198 E HA -0.158 4.190 4.350 -0.003 0.000 0.197 198 E C 1.989 178.564 176.600 -0.041 0.000 1.004 198 E CA 0.886 57.277 56.400 -0.015 0.000 0.805 198 E CB -0.108 29.599 29.700 0.013 0.000 0.744 198 E HN 0.263 nan 8.360 nan 0.000 0.451 199 L N 0.243 121.419 121.223 -0.078 0.000 2.012 199 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 199 L C 2.699 179.530 176.870 -0.065 0.000 1.073 199 L CA 1.260 56.071 54.840 -0.048 0.000 0.748 199 L CB -0.508 41.523 42.059 -0.046 0.000 0.891 199 L HN 0.216 nan 8.230 nan 0.000 0.431 200 A N -0.454 122.256 122.820 -0.183 0.000 1.930 200 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 200 A C 1.896 179.447 177.584 -0.055 0.000 1.175 200 A CA 1.385 53.309 52.037 -0.188 0.000 0.627 200 A CB -0.539 18.251 19.000 -0.350 0.000 0.815 200 A HN 0.331 nan 8.150 nan 0.000 0.443 201 F N 0.325 120.281 119.950 0.010 0.000 2.512 201 F HA 0.030 4.556 4.527 -0.002 0.000 0.296 201 F C 2.548 178.354 175.800 0.009 0.000 1.110 201 F CA 1.363 59.368 58.000 0.008 0.000 1.446 201 F CB -0.707 38.295 39.000 0.003 0.000 1.092 201 F HN 0.353 nan 8.300 nan 0.000 0.554 202 T N -3.635 111.021 114.554 0.169 0.000 2.990 202 T HA 0.516 4.864 4.350 -0.003 0.000 0.250 202 T C 1.451 176.194 174.700 0.070 0.000 1.041 202 T CA 0.375 62.538 62.100 0.105 0.000 1.010 202 T CB 0.005 68.920 68.868 0.079 0.000 1.003 202 T HN 0.216 nan 8.240 nan 0.000 0.499 203 A N 2.051 124.910 122.820 0.065 0.000 2.798 203 A HA -0.241 4.077 4.320 -0.003 0.000 0.282 203 A C 0.742 178.354 177.584 0.047 0.000 1.464 203 A CA 1.186 53.257 52.037 0.056 0.000 0.844 203 A CB -2.543 16.492 19.000 0.058 0.000 1.006 203 A HN 1.052 nan 8.150 nan 0.000 0.577 204 R N -0.386 120.137 120.500 0.039 0.000 2.637 204 R HA 0.570 4.908 4.340 -0.003 0.000 0.269 204 R C -0.159 176.162 176.300 0.036 0.000 1.089 204 R CA -0.211 55.902 56.100 0.022 0.000 1.177 204 R CB 0.577 30.885 30.300 0.014 0.000 1.091 204 R HN 0.348 nan 8.270 nan 0.000 0.540 205 K N 1.764 122.161 120.400 -0.004 0.000 2.276 205 K HA 0.154 4.472 4.320 -0.003 0.000 0.283 205 K C -0.407 176.231 176.600 0.063 0.000 1.044 205 K CA -0.279 56.019 56.287 0.018 0.000 0.944 205 K CB 1.240 33.596 32.500 -0.240 0.000 1.012 205 K HN 0.534 nan 8.250 nan 0.000 0.472 206 M N 4.432 124.138 119.600 0.177 0.000 2.101 206 M HA 0.246 4.724 4.480 -0.003 0.000 0.340 206 M C -1.083 175.369 176.300 0.254 0.000 1.057 206 M CA -0.785 54.620 55.300 0.175 0.000 0.984 206 M CB 0.805 33.508 32.600 0.170 0.000 1.560 206 M HN 0.512 nan 8.290 nan 0.000 0.435 207 M N 3.181 122.878 119.600 0.162 0.000 2.114 207 M HA 0.374 4.852 4.480 -0.003 0.000 0.293 207 M C 1.270 177.679 176.300 0.181 0.000 1.201 207 M CA 0.576 55.976 55.300 0.166 0.000 1.107 207 M CB 0.594 33.243 32.600 0.082 0.000 1.405 207 M HN 0.845 nan 8.290 nan 0.000 0.486 208 A N 0.092 123.004 122.820 0.153 0.000 1.908 208 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 208 A C 1.641 179.279 177.584 0.090 0.000 1.181 208 A CA 1.983 54.111 52.037 0.152 0.000 0.627 208 A CB -0.824 18.237 19.000 0.102 0.000 0.818 208 A HN 0.869 nan 8.150 nan 0.000 0.445 209 D N -0.879 119.553 120.400 0.054 0.000 2.144 209 D HA -0.142 4.496 4.640 -0.003 0.000 0.200 209 D C 1.886 178.194 176.300 0.013 0.000 0.978 209 D CA 1.433 55.444 54.000 0.018 0.000 0.833 209 D CB -0.265 40.539 40.800 0.007 0.000 0.961 209 D HN 0.728 nan 8.370 nan 0.000 0.470 210 E N 0.602 120.820 120.200 0.030 0.000 2.106 210 E HA -0.104 4.244 4.350 -0.003 0.000 0.192 210 E C 2.004 178.607 176.600 0.006 0.000 0.984 210 E CA 0.710 57.120 56.400 0.017 0.000 0.806 210 E CB 0.098 29.815 29.700 0.028 0.000 0.750 210 E HN 0.128 nan 8.360 nan 0.000 0.458 211 A N 0.837 123.680 122.820 0.037 0.000 1.972 211 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 211 A C 2.066 179.614 177.584 -0.060 0.000 1.169 211 A CA 1.058 53.080 52.037 -0.024 0.000 0.635 211 A CB -0.445 18.591 19.000 0.059 0.000 0.810 211 A HN 0.363 nan 8.150 nan 0.000 0.446 212 L N -0.291 120.915 121.223 -0.028 0.000 2.095 212 L HA 0.117 4.455 4.340 -0.003 0.000 0.204 212 L C 2.375 179.213 176.870 -0.054 0.000 1.080 212 L CA 2.108 56.917 54.840 -0.052 0.000 0.759 212 L CB -0.937 41.087 42.059 -0.058 0.000 0.914 212 L HN 0.269 nan 8.230 nan 0.000 0.439 213 G N -1.179 107.596 108.800 -0.042 0.000 2.422 213 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.218 213 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.218 213 G C 1.603 176.477 174.900 -0.043 0.000 1.146 213 G CA 0.960 46.037 45.100 -0.039 0.000 0.769 213 G HN 0.565 nan 8.290 nan 0.000 0.547 214 S N -0.408 115.262 115.700 -0.050 0.000 2.489 214 S HA 0.311 4.779 4.470 -0.003 0.000 0.228 214 S C 1.937 176.494 174.600 -0.073 0.000 0.995 214 S CA 1.100 59.264 58.200 -0.060 0.000 0.934 214 S CB -0.209 62.949 63.200 -0.069 0.000 0.771 214 S HN 1.615 nan 8.310 nan 0.000 0.522 215 G N 0.664 109.418 108.800 -0.076 0.000 2.143 215 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.249 215 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.249 215 G C 0.422 175.258 174.900 -0.107 0.000 0.981 215 G CA 0.386 45.440 45.100 -0.077 0.000 0.665 215 G HN 0.627 nan 8.290 nan 0.000 0.528 216 L N 0.620 121.748 121.223 -0.158 0.000 2.056 216 L HA 0.368 4.706 4.340 -0.003 0.000 0.207 216 L C 1.732 178.458 176.870 -0.241 0.000 1.078 216 L CA 2.190 56.881 54.840 -0.248 0.000 0.749 216 L CB -0.091 41.726 42.059 -0.403 0.000 0.901 216 L HN 0.822 nan 8.230 nan 0.000 0.433 217 V N -3.674 116.130 119.914 -0.183 0.000 2.612 217 V HA 0.421 4.539 4.120 -0.003 0.000 0.301 217 V C 1.095 177.179 176.094 -0.016 0.000 1.046 217 V CA 0.005 62.268 62.300 -0.061 0.000 0.946 217 V CB 1.186 33.013 31.823 0.006 0.000 1.003 217 V HN 0.110 nan 8.190 nan 0.000 0.459 218 S N 2.065 117.809 115.700 0.073 0.000 2.425 218 S HA 0.307 4.775 4.470 -0.003 0.000 0.225 218 S C 0.705 175.262 174.600 -0.072 0.000 1.024 218 S CA 0.475 58.717 58.200 0.069 0.000 0.951 218 S CB -0.194 63.157 63.200 0.250 0.000 0.796 218 S HN 0.831 nan 8.310 nan 0.000 0.498 219 R N -0.142 120.244 120.500 -0.191 0.000 2.643 219 R HA 0.521 4.860 4.340 -0.003 0.000 0.269 219 R C -1.869 174.117 176.300 -0.523 0.000 1.037 219 R CA -0.522 55.251 56.100 -0.544 0.000 0.894 219 R CB 2.112 31.796 30.300 -1.028 0.000 1.238 219 R HN -0.013 nan 8.270 nan 0.000 0.459 220 V N 2.916 122.457 119.914 -0.623 0.000 2.680 220 V HA 0.624 4.742 4.120 -0.003 0.000 0.309 220 V C -0.944 174.735 176.094 -0.691 0.000 1.052 220 V CA -0.637 61.418 62.300 -0.408 0.000 0.908 220 V CB 1.675 33.394 31.823 -0.172 0.000 1.001 220 V HN 0.520 nan 8.190 nan 0.000 0.431 221 F N 3.272 123.181 119.950 -0.068 0.000 2.593 221 F HA 0.531 5.056 4.527 -0.003 0.000 0.320 221 F C -1.754 174.032 175.800 -0.024 0.000 1.060 221 F CA -2.107 55.859 58.000 -0.056 0.000 0.940 221 F CB 1.840 40.806 39.000 -0.057 0.000 1.268 221 F HN 0.292 nan 8.300 nan 0.000 0.475 222 P HA -0.031 nan 4.420 nan 0.000 0.221 222 P C -1.001 176.352 177.300 0.087 0.000 1.150 222 P CA 1.354 64.508 63.100 0.089 0.000 0.800 222 P CB -0.001 31.739 31.700 0.067 0.000 0.787 223 D N -4.075 116.386 120.400 0.100 0.000 2.615 223 D HA 0.129 4.767 4.640 -0.003 0.000 0.267 223 D C 0.649 176.967 176.300 0.030 0.000 1.236 223 D CA -1.000 53.034 54.000 0.057 0.000 0.839 223 D CB 0.578 41.395 40.800 0.027 0.000 1.380 223 D HN -0.301 nan 8.370 nan 0.000 0.433 224 K N -0.224 120.163 120.400 -0.022 0.000 2.063 224 K HA -0.232 4.086 4.320 -0.003 0.000 0.208 224 K C 1.020 177.547 176.600 -0.121 0.000 1.048 224 K CA 1.698 57.919 56.287 -0.110 0.000 0.928 224 K CB -0.016 32.292 32.500 -0.320 0.000 0.713 224 K HN 0.473 nan 8.250 nan 0.000 0.442 225 E N 0.293 120.435 120.200 -0.097 0.000 2.047 225 E HA -0.133 4.215 4.350 -0.003 0.000 0.191 225 E C 2.001 178.534 176.600 -0.112 0.000 0.987 225 E CA 1.323 57.666 56.400 -0.094 0.000 0.799 225 E CB -0.093 29.568 29.700 -0.064 0.000 0.752 225 E HN 0.061 nan 8.360 nan 0.000 0.449 226 V N 1.315 121.174 119.914 -0.091 0.000 2.343 226 V HA -0.297 3.821 4.120 -0.003 0.000 0.247 226 V C 2.325 178.196 176.094 -0.373 0.000 1.051 226 V CA 1.988 64.212 62.300 -0.126 0.000 1.036 226 V CB -0.492 31.334 31.823 0.005 0.000 0.654 226 V HN 0.376 nan 8.190 nan 0.000 0.451 227 M N -0.339 119.045 119.600 -0.361 0.000 2.065 227 M HA -0.226 4.252 4.480 -0.003 0.000 0.259 227 M C 2.219 178.256 176.300 -0.439 0.000 1.069 227 M CA 2.292 57.215 55.300 -0.627 0.000 1.110 227 M CB -0.286 32.246 32.600 -0.112 0.000 1.328 227 M HN 0.380 nan 8.290 nan 0.000 0.405 228 L N 1.185 122.263 121.223 -0.241 0.000 2.046 228 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 228 L C 1.729 178.469 176.870 -0.215 0.000 1.077 228 L CA 2.121 56.843 54.840 -0.198 0.000 0.747 228 L CB -1.037 40.928 42.059 -0.158 0.000 0.896 228 L HN 0.322 nan 8.230 nan 0.000 0.432 229 D N -0.039 120.239 120.400 -0.204 0.000 2.123 229 D HA -0.181 4.457 4.640 -0.003 0.000 0.196 229 D C 2.196 178.400 176.300 -0.160 0.000 0.992 229 D CA 1.586 55.489 54.000 -0.160 0.000 0.833 229 D CB -0.240 40.486 40.800 -0.124 0.000 0.954 229 D HN 0.524 nan 8.370 nan 0.000 0.455 230 A N 0.938 123.596 122.820 -0.269 0.000 1.898 230 A HA -0.014 4.304 4.320 -0.003 0.000 0.216 230 A C 2.319 179.913 177.584 0.017 0.000 1.181 230 A CA 2.129 54.060 52.037 -0.177 0.000 0.620 230 A CB -0.687 17.963 19.000 -0.582 0.000 0.819 230 A HN 0.234 nan 8.150 nan 0.000 0.442 231 A N -0.170 122.624 122.820 -0.043 0.000 1.902 231 A HA -0.045 4.273 4.320 -0.003 0.000 0.217 231 A C 2.162 179.672 177.584 -0.123 0.000 1.181 231 A CA 1.502 53.476 52.037 -0.105 0.000 0.623 231 A CB -0.606 18.308 19.000 -0.142 0.000 0.818 231 A HN 0.475 nan 8.150 nan 0.000 0.443 232 L N -0.908 120.237 121.223 -0.129 0.000 2.046 232 L HA -0.177 4.161 4.340 -0.003 0.000 0.208 232 L C 3.064 179.903 176.870 -0.053 0.000 1.077 232 L CA 1.053 55.829 54.840 -0.107 0.000 0.747 232 L CB -0.539 41.444 42.059 -0.127 0.000 0.896 232 L HN 0.437 nan 8.230 nan 0.000 0.432 233 A N -0.076 122.724 122.820 -0.033 0.000 1.930 233 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 233 A C 2.194 179.790 177.584 0.020 0.000 1.175 233 A CA 1.361 53.400 52.037 0.002 0.000 0.627 233 A CB -0.538 18.470 19.000 0.013 0.000 0.815 233 A HN 0.325 nan 8.150 nan 0.000 0.443 234 L N -0.122 121.116 121.223 0.025 0.000 2.017 234 L HA -0.032 4.306 4.340 -0.003 0.000 0.208 234 L C 2.619 179.482 176.870 -0.012 0.000 1.073 234 L CA 2.255 57.108 54.840 0.021 0.000 0.745 234 L CB -0.825 41.232 42.059 -0.002 0.000 0.894 234 L HN 0.312 nan 8.230 nan 0.000 0.432 235 A N -0.304 122.493 122.820 -0.037 0.000 1.908 235 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 235 A C 2.452 180.041 177.584 0.009 0.000 1.181 235 A CA 1.964 53.989 52.037 -0.022 0.000 0.627 235 A CB -1.241 17.741 19.000 -0.030 0.000 0.818 235 A HN 0.615 nan 8.150 nan 0.000 0.445 236 A N -0.398 122.430 122.820 0.014 0.000 1.930 236 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 236 A C 1.962 179.566 177.584 0.033 0.000 1.175 236 A CA 2.089 54.147 52.037 0.034 0.000 0.627 236 A CB -0.411 18.607 19.000 0.030 0.000 0.815 236 A HN 0.569 nan 8.150 nan 0.000 0.443 237 E N 0.509 120.724 120.200 0.026 0.000 2.072 237 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 237 E C 1.667 178.277 176.600 0.018 0.000 0.985 237 E CA 1.457 57.872 56.400 0.026 0.000 0.801 237 E CB -0.436 29.283 29.700 0.032 0.000 0.750 237 E HN 0.624 nan 8.360 nan 0.000 0.452 238 I N 0.250 120.827 120.570 0.012 0.000 2.226 238 I HA -0.240 3.928 4.170 -0.003 0.000 0.245 238 I C 2.143 178.256 176.117 -0.006 0.000 1.100 238 I CA 1.263 62.565 61.300 0.004 0.000 1.374 238 I CB -0.264 37.736 38.000 -0.000 0.000 1.057 238 I HN 0.043 nan 8.210 nan 0.000 0.413 239 S N 0.374 116.075 115.700 0.001 0.000 2.469 239 S HA -0.133 4.335 4.470 -0.003 0.000 0.238 239 S C 2.087 176.661 174.600 -0.043 0.000 0.998 239 S CA 1.389 59.575 58.200 -0.023 0.000 0.957 239 S CB -0.304 62.937 63.200 0.068 0.000 0.764 239 S HN 0.635 nan 8.310 nan 0.000 0.514 240 S N 0.867 116.566 115.700 -0.002 0.000 2.461 240 S HA 0.075 4.543 4.470 -0.003 0.000 0.228 240 S C 0.697 175.290 174.600 -0.012 0.000 1.005 240 S CA 0.177 58.379 58.200 0.005 0.000 0.942 240 S CB -0.049 63.164 63.200 0.022 0.000 0.776 240 S HN 0.171 nan 8.310 nan 0.000 0.514 241 K N 2.117 122.506 120.400 -0.019 0.000 2.090 241 K HA 0.320 4.638 4.320 -0.003 0.000 0.250 241 K C 0.171 176.753 176.600 -0.031 0.000 1.004 241 K CA -0.304 55.974 56.287 -0.015 0.000 0.919 241 K CB 0.673 33.170 32.500 -0.004 0.000 1.045 241 K HN 0.220 nan 8.250 nan 0.000 0.471 242 S N 2.230 117.921 115.700 -0.015 0.000 2.575 242 S HA -0.007 4.462 4.470 -0.003 0.000 0.295 242 S C -1.310 173.281 174.600 -0.016 0.000 1.267 242 S CA -0.952 57.239 58.200 -0.015 0.000 1.074 242 S CB 0.179 63.381 63.200 0.004 0.000 0.829 242 S HN 0.295 nan 8.310 nan 0.000 0.497 243 P HA -0.068 nan 4.420 nan 0.000 0.219 243 P C 1.630 178.948 177.300 0.029 0.000 1.150 243 P CA 0.671 63.761 63.100 -0.017 0.000 0.814 243 P CB -0.154 31.524 31.700 -0.036 0.000 0.787 244 V N 1.187 121.123 119.914 0.036 0.000 2.252 244 V HA -0.281 3.837 4.120 -0.003 0.000 0.249 244 V C 2.790 178.941 176.094 0.095 0.000 1.056 244 V CA 2.566 64.908 62.300 0.070 0.000 1.022 244 V CB -1.790 30.061 31.823 0.046 0.000 0.641 244 V HN 0.119 nan 8.190 nan 0.000 0.445 245 A N -0.590 122.268 122.820 0.063 0.000 1.898 245 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 245 A C 2.390 180.007 177.584 0.055 0.000 1.181 245 A CA 2.045 54.120 52.037 0.063 0.000 0.620 245 A CB -0.672 18.351 19.000 0.038 0.000 0.819 245 A HN 0.324 nan 8.150 nan 0.000 0.442 246 V N -0.071 119.865 119.914 0.038 0.000 2.307 246 V HA -0.293 3.825 4.120 -0.003 0.000 0.245 246 V C 2.657 178.773 176.094 0.037 0.000 1.045 246 V CA 2.250 64.567 62.300 0.027 0.000 1.024 246 V CB -0.863 30.967 31.823 0.013 0.000 0.651 246 V HN 0.641 nan 8.190 nan 0.000 0.449 247 Q N -0.421 119.415 119.800 0.061 0.000 2.124 247 Q HA -0.159 4.179 4.340 -0.003 0.000 0.202 247 Q C 2.473 178.521 176.000 0.080 0.000 0.977 247 Q CA 1.811 57.662 55.803 0.080 0.000 0.850 247 Q CB -0.247 28.558 28.738 0.111 0.000 0.901 247 Q HN 0.552 nan 8.270 nan 0.000 0.429 248 S N 0.138 115.921 115.700 0.140 0.000 2.399 248 S HA -0.123 4.345 4.470 -0.003 0.000 0.231 248 S C 1.991 176.542 174.600 -0.081 0.000 1.022 248 S CA 1.445 59.715 58.200 0.117 0.000 0.983 248 S CB -0.244 63.162 63.200 0.343 0.000 0.803 248 S HN 0.412 nan 8.310 nan 0.000 0.480 249 T N 1.703 116.247 114.554 -0.015 0.000 2.777 249 T HA -0.074 4.274 4.350 -0.003 0.000 0.266 249 T C 1.832 176.500 174.700 -0.053 0.000 1.040 249 T CA 1.265 63.348 62.100 -0.029 0.000 1.141 249 T CB -0.142 68.727 68.868 0.000 0.000 0.868 249 T HN 0.405 nan 8.240 nan 0.000 0.444 250 K N 0.778 121.152 120.400 -0.043 0.000 2.025 250 K HA -0.069 4.249 4.320 -0.003 0.000 0.207 250 K C 2.244 178.792 176.600 -0.087 0.000 1.049 250 K CA 1.011 57.272 56.287 -0.044 0.000 0.933 250 K CB -0.402 32.090 32.500 -0.014 0.000 0.714 250 K HN 0.080 nan 8.250 nan 0.000 0.438 251 V N 2.410 122.228 119.914 -0.160 0.000 2.282 251 V HA -0.318 3.801 4.120 -0.003 0.000 0.249 251 V C 2.083 178.029 176.094 -0.246 0.000 1.057 251 V CA 2.108 64.240 62.300 -0.280 0.000 1.032 251 V CB -0.555 30.887 31.823 -0.635 0.000 0.645 251 V HN 0.458 nan 8.190 nan 0.000 0.447 252 N N -0.396 118.150 118.700 -0.257 0.000 2.270 252 N HA -0.012 4.726 4.740 -0.003 0.000 0.181 252 N C 1.847 177.346 175.510 -0.018 0.000 1.016 252 N CA 1.045 54.019 53.050 -0.127 0.000 0.870 252 N CB -0.093 38.311 38.487 -0.137 0.000 0.979 252 N HN 0.391 nan 8.380 nan 0.000 0.431 253 L N 1.003 122.206 121.223 -0.033 0.000 2.046 253 L HA -0.131 4.208 4.340 -0.003 0.000 0.208 253 L C 2.296 179.163 176.870 -0.005 0.000 1.077 253 L CA 0.913 55.747 54.840 -0.010 0.000 0.747 253 L CB -0.361 41.687 42.059 -0.018 0.000 0.896 253 L HN 0.115 nan 8.230 nan 0.000 0.432 254 L N -1.926 119.287 121.223 -0.018 0.000 2.093 254 L HA -0.253 4.086 4.340 -0.003 0.000 0.208 254 L C 2.530 179.397 176.870 -0.005 0.000 1.085 254 L CA 1.184 56.012 54.840 -0.021 0.000 0.755 254 L CB -0.534 41.508 42.059 -0.028 0.000 0.904 254 L HN 0.200 nan 8.230 nan 0.000 0.435 255 Y N 0.140 120.366 120.300 -0.123 0.000 2.242 255 Y HA -0.234 4.315 4.550 -0.003 0.000 0.291 255 Y C 2.765 178.681 175.900 0.026 0.000 1.137 255 Y CA 1.660 59.674 58.100 -0.143 0.000 1.181 255 Y CB -0.007 38.180 38.460 -0.455 0.000 0.989 255 Y HN 0.056 nan 8.280 nan 0.000 0.527 256 S N 0.131 115.922 115.700 0.153 0.000 2.402 256 S HA -0.185 4.283 4.470 -0.003 0.000 0.229 256 S C 2.035 176.650 174.600 0.026 0.000 1.021 256 S CA 1.176 59.443 58.200 0.112 0.000 0.974 256 S CB -0.351 62.897 63.200 0.081 0.000 0.800 256 S HN 0.455 nan 8.310 nan 0.000 0.484 257 R N 1.189 121.680 120.500 -0.014 0.000 2.105 257 R HA -0.129 4.209 4.340 -0.003 0.000 0.239 257 R C 0.533 176.765 176.300 -0.113 0.000 1.135 257 R CA 1.750 57.816 56.100 -0.056 0.000 0.967 257 R CB -0.136 30.127 30.300 -0.061 0.000 0.861 257 R HN 0.253 nan 8.270 nan 0.000 0.442 258 D N -1.026 119.265 120.400 -0.182 0.000 2.369 258 D HA 0.102 4.740 4.640 -0.003 0.000 0.211 258 D C -0.430 175.465 176.300 -0.674 0.000 1.077 258 D CA 0.389 54.150 54.000 -0.398 0.000 0.842 258 D CB 0.415 40.915 40.800 -0.499 0.000 0.947 258 D HN 0.314 nan 8.370 nan 0.000 0.509 259 H N -1.216 117.702 119.070 -0.254 0.000 2.946 259 H HA 0.354 4.908 4.556 -0.003 0.000 0.365 259 H C 0.107 175.392 175.328 -0.072 0.000 1.197 259 H CA -0.903 55.023 56.048 -0.203 0.000 1.131 259 H CB 1.288 30.856 29.762 -0.323 0.000 1.849 259 H HN -0.221 nan 8.280 nan 0.000 0.555 260 S N -0.188 115.569 115.700 0.095 0.000 2.580 260 S HA 0.009 4.477 4.470 -0.003 0.000 0.266 260 S C 1.258 175.917 174.600 0.099 0.000 1.354 260 S CA -0.398 57.844 58.200 0.070 0.000 1.008 260 S CB 0.589 63.826 63.200 0.061 0.000 0.898 260 S HN 0.395 nan 8.310 nan 0.000 0.555 261 V N 2.143 122.099 119.914 0.069 0.000 2.332 261 V HA -0.199 3.919 4.120 -0.003 0.000 0.248 261 V C 2.965 179.110 176.094 0.084 0.000 1.055 261 V CA 2.401 64.745 62.300 0.072 0.000 1.038 261 V CB -1.835 30.016 31.823 0.047 0.000 0.651 261 V HN 1.027 nan 8.190 nan 0.000 0.450 262 A N -0.641 122.225 122.820 0.076 0.000 1.902 262 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 262 A C 2.214 179.859 177.584 0.102 0.000 1.181 262 A CA 1.621 53.702 52.037 0.075 0.000 0.623 262 A CB -0.405 18.631 19.000 0.059 0.000 0.818 262 A HN 0.543 nan 8.150 nan 0.000 0.443 263 E N 0.205 120.486 120.200 0.135 0.000 2.110 263 E HA -0.104 4.244 4.350 -0.003 0.000 0.193 263 E C 2.278 179.024 176.600 0.243 0.000 0.988 263 E CA 1.410 57.923 56.400 0.190 0.000 0.804 263 E CB -0.304 29.535 29.700 0.231 0.000 0.745 263 E HN 0.585 nan 8.360 nan 0.000 0.458 264 S N 0.946 116.796 115.700 0.251 0.000 2.395 264 S HA 0.000 4.468 4.470 -0.003 0.000 0.225 264 S C 2.167 176.851 174.600 0.140 0.000 1.027 264 S CA 0.382 58.740 58.200 0.265 0.000 0.965 264 S CB -0.075 63.275 63.200 0.250 0.000 0.812 264 S HN 0.148 nan 8.310 nan 0.000 0.482 265 L N 1.672 122.959 121.223 0.107 0.000 2.046 265 L HA -0.140 4.199 4.340 -0.003 0.000 0.208 265 L C 2.403 179.306 176.870 0.055 0.000 1.077 265 L CA 1.295 56.177 54.840 0.069 0.000 0.747 265 L CB -0.619 41.474 42.059 0.057 0.000 0.896 265 L HN 0.331 nan 8.230 nan 0.000 0.432 266 N N -0.594 118.146 118.700 0.067 0.000 2.084 266 N HA -0.291 4.447 4.740 -0.003 0.000 0.190 266 N C 1.960 177.480 175.510 0.017 0.000 1.030 266 N CA 1.349 54.428 53.050 0.047 0.000 0.849 266 N CB -0.251 38.278 38.487 0.070 0.000 1.012 266 N HN 0.247 nan 8.380 nan 0.000 0.423 267 Y N 0.165 120.377 120.300 -0.146 0.000 2.145 267 Y HA -0.132 4.417 4.550 -0.003 0.000 0.286 267 Y C 2.349 178.152 175.900 -0.161 0.000 1.145 267 Y CA 1.418 59.331 58.100 -0.311 0.000 1.148 267 Y CB -0.674 37.224 38.460 -0.936 0.000 0.981 267 Y HN 0.019 nan 8.280 nan 0.000 0.507 268 V N 0.135 120.044 119.914 -0.008 0.000 2.515 268 V HA -0.239 3.879 4.120 -0.003 0.000 0.250 268 V C 2.306 178.411 176.094 0.019 0.000 1.058 268 V CA 1.793 64.105 62.300 0.021 0.000 1.064 268 V CB -0.955 30.893 31.823 0.043 0.000 0.675 268 V HN 0.553 nan 8.190 nan 0.000 0.461 269 A N -0.978 121.835 122.820 -0.011 0.000 1.898 269 A HA -0.167 4.151 4.320 -0.003 0.000 0.216 269 A C 2.448 179.998 177.584 -0.056 0.000 1.181 269 A CA 2.218 54.244 52.037 -0.019 0.000 0.620 269 A CB -0.773 18.218 19.000 -0.014 0.000 0.819 269 A HN 0.553 nan 8.150 nan 0.000 0.442 270 S N -1.775 113.858 115.700 -0.112 0.000 2.402 270 S HA -0.129 4.339 4.470 -0.003 0.000 0.229 270 S C 1.577 176.058 174.600 -0.198 0.000 1.021 270 S CA 0.774 58.874 58.200 -0.168 0.000 0.974 270 S CB -0.339 62.726 63.200 -0.225 0.000 0.800 270 S HN 0.755 nan 8.310 nan 0.000 0.484 271 W N 2.505 123.570 121.300 -0.392 0.000 2.408 271 W HA -0.003 4.655 4.660 -0.003 0.000 0.311 271 W C 1.350 177.765 176.519 -0.173 0.000 1.190 271 W CA 0.910 58.058 57.345 -0.328 0.000 1.321 271 W CB -0.555 28.699 29.460 -0.342 0.000 1.143 271 W HN 0.252 nan 8.180 nan 0.000 0.501 272 N N 0.861 119.607 118.700 0.077 0.000 2.512 272 N HA -0.154 4.584 4.740 -0.003 0.000 0.183 272 N C 1.860 177.333 175.510 -0.061 0.000 1.073 272 N CA 1.646 54.714 53.050 0.028 0.000 0.911 272 N CB -0.724 37.813 38.487 0.083 0.000 0.964 272 N HN 0.396 nan 8.380 nan 0.000 0.447 273 M N -0.987 118.557 119.600 -0.094 0.000 2.279 273 M HA -0.056 4.422 4.480 -0.003 0.000 0.264 273 M C 1.631 177.858 176.300 -0.122 0.000 1.062 273 M CA 1.519 56.763 55.300 -0.093 0.000 1.099 273 M CB -0.239 32.307 32.600 -0.090 0.000 1.394 273 M HN 0.027 nan 8.290 nan 0.000 0.426 274 S N 0.327 115.912 115.700 -0.191 0.000 2.427 274 S HA 0.118 4.586 4.470 -0.003 0.000 0.224 274 S C 1.925 176.422 174.600 -0.171 0.000 1.047 274 S CA 0.399 58.481 58.200 -0.196 0.000 0.953 274 S CB -0.280 62.756 63.200 -0.273 0.000 0.824 274 S HN 0.395 nan 8.310 nan 0.000 0.502 275 M N 1.796 121.277 119.600 -0.197 0.000 2.296 275 M HA 0.227 4.705 4.480 -0.003 0.000 0.265 275 M C 1.901 178.177 176.300 -0.040 0.000 1.064 275 M CA 0.765 55.999 55.300 -0.111 0.000 1.109 275 M CB -1.523 31.046 32.600 -0.051 0.000 1.396 275 M HN 0.316 nan 8.290 nan 0.000 0.430 276 L N -0.151 121.051 121.223 -0.036 0.000 2.362 276 L HA -0.150 4.188 4.340 -0.003 0.000 0.219 276 L C 0.919 177.774 176.870 -0.025 0.000 1.134 276 L CA 0.601 55.430 54.840 -0.018 0.000 0.807 276 L CB -0.493 41.558 42.059 -0.015 0.000 0.927 276 L HN 0.370 nan 8.230 nan 0.000 0.447 277 Q N 0.421 120.197 119.800 -0.041 0.000 3.181 277 Q HA 0.122 4.461 4.340 -0.003 0.000 0.293 277 Q C -0.041 175.939 176.000 -0.033 0.000 1.406 277 Q CA -0.000 55.780 55.803 -0.038 0.000 1.026 277 Q CB 0.265 28.973 28.738 -0.049 0.000 1.630 277 Q HN 0.046 nan 8.270 nan 0.000 0.553 278 T N -0.739 113.802 114.554 -0.021 0.000 2.933 278 T HA 0.150 4.498 4.350 -0.003 0.000 0.305 278 T C 0.406 175.101 174.700 -0.008 0.000 1.092 278 T CA -0.467 61.624 62.100 -0.015 0.000 1.008 278 T CB 1.630 70.491 68.868 -0.010 0.000 1.102 278 T HN 0.224 nan 8.240 nan 0.000 0.469 279 Q N 1.690 121.486 119.800 -0.006 0.000 2.297 279 Q HA -0.041 4.297 4.340 -0.003 0.000 0.208 279 Q C 1.305 177.305 176.000 0.001 0.000 0.981 279 Q CA 1.593 57.395 55.803 -0.002 0.000 0.876 279 Q CB -0.080 28.657 28.738 -0.001 0.000 0.921 279 Q HN 0.650 nan 8.270 nan 0.000 0.446 280 D N -0.395 120.006 120.400 0.001 0.000 2.149 280 D HA -0.164 4.474 4.640 -0.003 0.000 0.198 280 D C 1.577 177.880 176.300 0.005 0.000 0.990 280 D CA 0.765 54.767 54.000 0.004 0.000 0.839 280 D CB -0.081 40.722 40.800 0.005 0.000 0.948 280 D HN 0.233 nan 8.370 nan 0.000 0.460 281 L N -0.099 121.126 121.223 0.004 0.000 2.068 281 L HA -0.077 4.261 4.340 -0.003 0.000 0.204 281 L C 2.074 178.946 176.870 0.004 0.000 1.076 281 L CA 0.862 55.705 54.840 0.005 0.000 0.753 281 L CB -0.179 41.883 42.059 0.004 0.000 0.910 281 L HN -0.125 nan 8.230 nan 0.000 0.439 282 V N 0.255 120.169 119.914 0.001 0.000 2.255 282 V HA -0.340 3.778 4.120 -0.003 0.000 0.247 282 V C 2.589 178.685 176.094 0.003 0.000 1.051 282 V CA 2.350 64.650 62.300 0.001 0.000 1.018 282 V CB -0.928 30.895 31.823 -0.001 0.000 0.641 282 V HN 0.445 nan 8.190 nan 0.000 0.445 283 K N 0.162 120.565 120.400 0.004 0.000 2.057 283 K HA -0.131 4.188 4.320 -0.003 0.000 0.207 283 K C 2.438 179.041 176.600 0.006 0.000 1.049 283 K CA 1.736 58.026 56.287 0.005 0.000 0.931 283 K CB -0.342 32.162 32.500 0.006 0.000 0.714 283 K HN 0.397 nan 8.250 nan 0.000 0.440 284 S N 0.702 116.405 115.700 0.006 0.000 2.383 284 S HA -0.085 4.383 4.470 -0.003 0.000 0.227 284 S C 2.095 176.700 174.600 0.007 0.000 1.026 284 S CA 0.938 59.143 58.200 0.007 0.000 0.981 284 S CB -0.064 63.141 63.200 0.008 0.000 0.818 284 S HN 0.042 nan 8.310 nan 0.000 0.472 285 V N 1.547 121.465 119.914 0.006 0.000 2.379 285 V HA -0.137 3.981 4.120 -0.003 0.000 0.245 285 V C 3.078 179.175 176.094 0.005 0.000 1.044 285 V CA 2.064 64.368 62.300 0.006 0.000 1.036 285 V CB -1.342 30.484 31.823 0.005 0.000 0.664 285 V HN 0.660 nan 8.190 nan 0.000 0.453 286 Q N -0.302 119.501 119.800 0.005 0.000 2.167 286 Q HA -0.124 4.214 4.340 -0.003 0.000 0.202 286 Q C 2.237 178.240 176.000 0.005 0.000 0.970 286 Q CA 2.078 57.884 55.803 0.004 0.000 0.855 286 Q CB -0.929 27.811 28.738 0.004 0.000 0.911 286 Q HN 0.733 nan 8.270 nan 0.000 0.438 287 A N 0.620 123.444 122.820 0.006 0.000 1.855 287 A HA 0.118 4.436 4.320 -0.003 0.000 0.215 287 A C 2.639 180.228 177.584 0.007 0.000 1.191 287 A CA 2.510 54.551 52.037 0.007 0.000 0.613 287 A CB -1.196 17.808 19.000 0.008 0.000 0.829 287 A HN 0.854 nan 8.150 nan 0.000 0.442 288 T N -1.658 112.900 114.554 0.007 0.000 3.163 288 T HA 0.425 4.773 4.350 -0.003 0.000 0.260 288 T C 0.846 175.550 174.700 0.006 0.000 1.156 288 T CA 1.860 63.965 62.100 0.007 0.000 1.072 288 T CB -1.062 67.810 68.868 0.007 0.000 0.937 288 T HN 0.786 nan 8.240 nan 0.000 0.528 289 T N 0.000 114.557 114.554 0.005 0.000 3.816 289 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 289 T CA 0.000 62.103 62.100 0.005 0.000 1.349 289 T CB 0.000 68.871 68.868 0.004 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658