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 2x3w_1_C DATA FIRST_RESID 14 DATA SEQUENCE DSFWEVGNYK RTVKRIDDGH RLCNDLMSCV QERAKIEKAY AQQLTDWAKR DATA SEQUENCE WRQLIEKGPQ YGSLERAWGA MMTEADKVSE LHQEVKNSLL NEDLEKVKNW DATA SEQUENCE QKDAYHKQIM GGFKETKEAE DGFRKAQKPW AKKMKELEAA KKAYHLACKE DATA SEQUENCE ERXXXXXXXX XXXXXXXXXX XXXXXXXXXD KCRQDVQKTQ EKYEKVLEDV DATA SEQUENCE GKTTPQYMEG MEQVFEQCQQ FEEKRLVFLK EVLLDIKRHL NLAENSSYMH DATA SEQUENCE VYRELEQAIR GADAQEDLRW FRSTSGPGMP MNWPQFEE 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.329 176.300 0.048 0.000 2.045 14 D CA 0.000 54.018 54.000 0.030 0.000 0.868 14 D CB 0.000 40.813 40.800 0.021 0.000 0.688 15 S N 0.339 116.090 115.700 0.085 0.000 2.549 15 S HA 0.182 4.647 4.470 -0.008 0.000 0.286 15 S C 1.098 175.768 174.600 0.117 0.000 1.314 15 S CA -0.475 57.805 58.200 0.132 0.000 1.062 15 S CB -0.067 63.256 63.200 0.205 0.000 0.865 15 S HN 0.238 nan 8.310 nan 0.000 0.498 16 F N 4.790 124.678 119.950 -0.103 0.000 2.184 16 F HA -0.171 4.352 4.527 -0.008 0.000 0.301 16 F C 1.191 176.864 175.800 -0.212 0.000 1.076 16 F CA 1.776 59.624 58.000 -0.253 0.000 1.295 16 F CB -0.236 38.465 39.000 -0.498 0.000 1.026 16 F HN 0.749 nan 8.300 nan 0.000 0.494 17 W N 1.029 122.398 121.300 0.115 0.000 2.467 17 W HA -0.018 4.637 4.660 -0.009 0.000 0.275 17 W C 1.056 177.609 176.519 0.056 0.000 1.239 17 W CA 0.002 57.388 57.345 0.069 0.000 1.266 17 W CB -0.282 29.272 29.460 0.158 0.000 1.112 17 W HN -0.226 nan 8.180 nan 0.000 0.576 18 E N 1.066 121.409 120.200 0.238 0.000 2.465 18 E HA -0.024 4.322 4.350 -0.008 0.000 0.260 18 E C 0.312 176.987 176.600 0.125 0.000 0.980 18 E CA 0.164 56.674 56.400 0.183 0.000 0.927 18 E CB 0.751 30.515 29.700 0.106 0.000 0.934 18 E HN -0.229 nan 8.360 nan 0.000 0.459 19 V N 2.845 122.875 119.914 0.193 0.000 2.726 19 V HA -0.022 4.093 4.120 -0.008 0.000 0.304 19 V C 1.717 177.856 176.094 0.074 0.000 1.115 19 V CA 1.907 64.314 62.300 0.179 0.000 1.264 19 V CB -0.016 31.903 31.823 0.160 0.000 0.867 19 V HN 1.038 nan 8.190 nan 0.000 0.498 20 G N 4.205 113.060 108.800 0.093 0.000 2.284 20 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.247 20 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.247 20 G C 0.795 175.417 174.900 -0.463 0.000 1.012 20 G CA 0.365 45.369 45.100 -0.160 0.000 0.618 20 G HN 0.641 nan 8.290 nan 0.000 0.521 21 N N 0.518 119.043 118.700 -0.290 0.000 2.571 21 N HA 0.038 4.774 4.740 -0.008 0.000 0.189 21 N C 1.685 176.951 175.510 -0.407 0.000 1.154 21 N CA 1.242 54.108 53.050 -0.306 0.000 0.907 21 N CB -0.378 38.002 38.487 -0.178 0.000 0.977 21 N HN 0.836 nan 8.380 nan 0.000 0.449 22 Y N 0.712 120.710 120.300 -0.503 0.000 2.583 22 Y HA 0.077 4.622 4.550 -0.008 0.000 0.293 22 Y C 1.856 177.531 175.900 -0.375 0.000 1.157 22 Y CA 0.134 57.843 58.100 -0.651 0.000 1.315 22 Y CB -0.432 37.339 38.460 -1.149 0.000 1.021 22 Y HN -0.014 nan 8.280 nan 0.000 0.536 23 K N 1.075 121.077 120.400 -0.663 0.000 2.211 23 K HA -0.190 4.126 4.320 -0.008 0.000 0.204 23 K C 1.860 178.389 176.600 -0.119 0.000 1.047 23 K CA 1.537 57.599 56.287 -0.375 0.000 0.935 23 K CB -0.372 31.907 32.500 -0.367 0.000 0.728 23 K HN 0.309 nan 8.250 nan 0.000 0.452 24 R N 0.572 121.021 120.500 -0.084 0.000 2.127 24 R HA -0.069 4.266 4.340 -0.008 0.000 0.238 24 R C 2.002 178.347 176.300 0.076 0.000 1.134 24 R CA 1.973 58.079 56.100 0.009 0.000 0.975 24 R CB -0.316 30.002 30.300 0.030 0.000 0.865 24 R HN 0.341 nan 8.270 nan 0.000 0.447 25 T N 0.113 114.730 114.554 0.106 0.000 2.851 25 T HA -0.048 4.297 4.350 -0.008 0.000 0.262 25 T C 1.902 176.726 174.700 0.208 0.000 1.043 25 T CA 1.123 63.345 62.100 0.204 0.000 1.140 25 T CB 0.014 69.077 68.868 0.325 0.000 0.872 25 T HN -0.002 nan 8.240 nan 0.000 0.446 26 V N 2.106 122.139 119.914 0.199 0.000 2.343 26 V HA -0.167 3.948 4.120 -0.008 0.000 0.247 26 V C 2.448 178.635 176.094 0.154 0.000 1.051 26 V CA 1.690 64.114 62.300 0.207 0.000 1.036 26 V CB -0.673 31.281 31.823 0.218 0.000 0.654 26 V HN 0.371 nan 8.190 nan 0.000 0.451 27 K N 1.674 122.142 120.400 0.113 0.000 2.001 27 K HA -0.257 4.059 4.320 -0.008 0.000 0.214 27 K C 2.309 178.986 176.600 0.129 0.000 1.050 27 K CA 2.173 58.520 56.287 0.100 0.000 0.934 27 K CB -0.683 31.856 32.500 0.065 0.000 0.718 27 K HN 0.314 nan 8.250 nan 0.000 0.443 28 R N 0.736 121.316 120.500 0.134 0.000 2.185 28 R HA -0.171 4.164 4.340 -0.008 0.000 0.247 28 R C 2.118 178.540 176.300 0.203 0.000 1.159 28 R CA 1.872 58.063 56.100 0.152 0.000 0.988 28 R CB -0.461 29.926 30.300 0.146 0.000 0.871 28 R HN 0.449 nan 8.270 nan 0.000 0.458 29 I N 0.939 121.639 120.570 0.216 0.000 2.113 29 I HA -0.280 3.885 4.170 -0.008 0.000 0.238 29 I C 1.582 177.893 176.117 0.324 0.000 1.070 29 I CA 1.713 63.183 61.300 0.284 0.000 1.332 29 I CB -0.550 37.559 38.000 0.182 0.000 1.044 29 I HN 0.142 nan 8.210 nan 0.000 0.402 30 D N 0.816 121.363 120.400 0.244 0.000 2.178 30 D HA -0.155 4.480 4.640 -0.008 0.000 0.202 30 D C 1.747 178.144 176.300 0.161 0.000 0.974 30 D CA 0.935 55.066 54.000 0.217 0.000 0.841 30 D CB -0.387 40.549 40.800 0.227 0.000 0.953 30 D HN 0.259 nan 8.370 nan 0.000 0.478 31 D N 0.148 120.642 120.400 0.156 0.000 2.149 31 D HA -0.112 4.523 4.640 -0.008 0.000 0.198 31 D C 2.206 178.584 176.300 0.130 0.000 0.990 31 D CA 1.356 55.432 54.000 0.127 0.000 0.839 31 D CB -0.630 40.239 40.800 0.114 0.000 0.948 31 D HN 0.299 nan 8.370 nan 0.000 0.460 32 G N -0.031 108.885 108.800 0.193 0.000 2.446 32 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.217 32 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.217 32 G C 1.498 176.484 174.900 0.143 0.000 1.168 32 G CA 0.989 46.238 45.100 0.248 0.000 0.771 32 G HN 0.374 nan 8.290 nan 0.000 0.551 33 H N 0.839 119.758 119.070 -0.252 0.000 2.353 33 H HA -0.040 4.512 4.556 -0.008 0.000 0.300 33 H C 2.613 177.851 175.328 -0.151 0.000 1.090 33 H CA 1.594 57.322 56.048 -0.534 0.000 1.327 33 H CB -0.001 29.093 29.762 -1.113 0.000 1.383 33 H HN 0.243 nan 8.280 nan 0.000 0.508 34 R N 0.891 121.420 120.500 0.047 0.000 2.081 34 R HA -0.104 4.231 4.340 -0.008 0.000 0.235 34 R C 2.196 178.497 176.300 0.001 0.000 1.131 34 R CA 0.926 57.058 56.100 0.053 0.000 0.960 34 R CB -0.555 29.801 30.300 0.093 0.000 0.856 34 R HN 0.278 nan 8.270 nan 0.000 0.436 35 L N 0.420 121.653 121.223 0.016 0.000 2.201 35 L HA -0.101 4.234 4.340 -0.008 0.000 0.212 35 L C 2.649 179.516 176.870 -0.006 0.000 1.105 35 L CA 1.043 55.891 54.840 0.014 0.000 0.775 35 L CB -0.868 41.212 42.059 0.034 0.000 0.913 35 L HN 0.190 nan 8.230 nan 0.000 0.440 36 C N -0.527 118.758 119.300 -0.025 0.000 2.446 36 C HA -0.104 4.351 4.460 -0.008 0.000 0.277 36 C C 2.645 177.601 174.990 -0.057 0.000 1.275 36 C CA 0.500 59.503 59.018 -0.025 0.000 1.727 36 C CB -0.913 26.813 27.740 -0.023 0.000 2.010 36 C HN 0.592 nan 8.230 nan 0.000 0.486 37 N N 1.336 119.972 118.700 -0.107 0.000 2.120 37 N HA -0.106 4.629 4.740 -0.008 0.000 0.188 37 N C 1.205 176.702 175.510 -0.022 0.000 1.024 37 N CA 1.422 54.433 53.050 -0.064 0.000 0.852 37 N CB -0.628 37.828 38.487 -0.053 0.000 1.003 37 N HN 0.498 nan 8.380 nan 0.000 0.424 38 D N 0.522 120.913 120.400 -0.015 0.000 2.123 38 D HA -0.122 4.513 4.640 -0.008 0.000 0.196 38 D C 1.988 178.283 176.300 -0.008 0.000 0.992 38 D CA 0.476 54.473 54.000 -0.005 0.000 0.833 38 D CB -0.313 40.487 40.800 -0.001 0.000 0.954 38 D HN 0.128 nan 8.370 nan 0.000 0.455 39 L N 0.034 121.249 121.223 -0.013 0.000 2.093 39 L HA -0.016 4.319 4.340 -0.008 0.000 0.208 39 L C 2.170 179.035 176.870 -0.009 0.000 1.085 39 L CA 1.304 56.133 54.840 -0.017 0.000 0.755 39 L CB -0.322 41.721 42.059 -0.027 0.000 0.904 39 L HN -0.009 nan 8.230 nan 0.000 0.435 40 M N -1.665 117.935 119.600 -0.001 0.000 2.117 40 M HA -0.192 4.284 4.480 -0.008 0.000 0.262 40 M C 2.270 178.575 176.300 0.008 0.000 1.065 40 M CA 1.698 57.004 55.300 0.009 0.000 1.114 40 M CB -0.309 32.299 32.600 0.015 0.000 1.361 40 M HN 0.221 nan 8.290 nan 0.000 0.408 41 S N -0.090 115.613 115.700 0.005 0.000 2.356 41 S HA -0.190 4.275 4.470 -0.008 0.000 0.223 41 S C 2.033 176.635 174.600 0.004 0.000 1.032 41 S CA 1.355 59.559 58.200 0.007 0.000 1.005 41 S CB -0.635 62.569 63.200 0.006 0.000 0.867 41 S HN 0.638 nan 8.310 nan 0.000 0.449 42 C N 1.996 121.295 119.300 -0.001 0.000 2.393 42 C HA -0.097 4.358 4.460 -0.008 0.000 0.276 42 C C 2.860 177.849 174.990 -0.002 0.000 1.215 42 C CA 1.468 60.484 59.018 -0.004 0.000 1.743 42 C CB -1.384 26.349 27.740 -0.011 0.000 2.044 42 C HN 0.529 nan 8.230 nan 0.000 0.464 43 V N 0.082 119.995 119.914 -0.002 0.000 2.667 43 V HA -0.170 3.945 4.120 -0.008 0.000 0.252 43 V C 2.267 178.368 176.094 0.012 0.000 1.065 43 V CA 2.492 64.793 62.300 0.003 0.000 1.083 43 V CB -1.159 30.665 31.823 0.002 0.000 0.692 43 V HN 0.791 nan 8.190 nan 0.000 0.468 44 Q N 0.422 120.229 119.800 0.013 0.000 2.119 44 Q HA -0.208 4.127 4.340 -0.008 0.000 0.201 44 Q C 2.254 178.264 176.000 0.017 0.000 0.972 44 Q CA 2.150 57.963 55.803 0.017 0.000 0.847 44 Q CB -0.176 28.572 28.738 0.017 0.000 0.903 44 Q HN 0.816 nan 8.270 nan 0.000 0.433 45 E N -0.250 119.958 120.200 0.013 0.000 2.150 45 E HA -0.197 4.148 4.350 -0.008 0.000 0.193 45 E C 2.024 178.632 176.600 0.015 0.000 0.985 45 E CA 0.693 57.100 56.400 0.013 0.000 0.814 45 E CB 0.032 29.737 29.700 0.008 0.000 0.752 45 E HN 0.109 nan 8.360 nan 0.000 0.466 46 R N 1.389 121.897 120.500 0.013 0.000 2.073 46 R HA -0.080 4.255 4.340 -0.008 0.000 0.234 46 R C 2.050 178.369 176.300 0.032 0.000 1.134 46 R CA 1.697 57.807 56.100 0.017 0.000 0.952 46 R CB -0.806 29.500 30.300 0.011 0.000 0.850 46 R HN 0.132 nan 8.270 nan 0.000 0.433 47 A N 1.098 123.937 122.820 0.032 0.000 1.917 47 A HA -0.265 4.050 4.320 -0.008 0.000 0.219 47 A C 2.166 179.777 177.584 0.046 0.000 1.182 47 A CA 2.067 54.128 52.037 0.040 0.000 0.633 47 A CB -0.696 18.323 19.000 0.031 0.000 0.819 47 A HN 0.473 nan 8.150 nan 0.000 0.448 48 K N -0.482 119.939 120.400 0.036 0.000 2.057 48 K HA -0.087 4.228 4.320 -0.008 0.000 0.206 48 K C 1.871 178.497 176.600 0.043 0.000 1.050 48 K CA 1.555 57.864 56.287 0.036 0.000 0.935 48 K CB -0.306 32.211 32.500 0.027 0.000 0.715 48 K HN 0.482 nan 8.250 nan 0.000 0.439 49 I N 1.144 121.738 120.570 0.039 0.000 2.226 49 I HA -0.233 3.932 4.170 -0.008 0.000 0.245 49 I C 2.314 178.471 176.117 0.067 0.000 1.100 49 I CA 1.204 62.527 61.300 0.037 0.000 1.374 49 I CB -0.159 37.850 38.000 0.016 0.000 1.057 49 I HN 0.225 nan 8.210 nan 0.000 0.413 50 E N 0.997 121.253 120.200 0.094 0.000 2.077 50 E HA -0.263 4.083 4.350 -0.008 0.000 0.193 50 E C 2.074 178.777 176.600 0.171 0.000 0.989 50 E CA 1.350 57.855 56.400 0.177 0.000 0.800 50 E CB -0.125 29.685 29.700 0.183 0.000 0.746 50 E HN 0.258 nan 8.360 nan 0.000 0.452 51 K N -0.591 119.877 120.400 0.112 0.000 2.148 51 K HA -0.049 4.266 4.320 -0.008 0.000 0.204 51 K C 1.933 178.577 176.600 0.074 0.000 1.050 51 K CA 1.045 57.384 56.287 0.086 0.000 0.942 51 K CB -0.109 32.427 32.500 0.060 0.000 0.724 51 K HN 0.138 nan 8.250 nan 0.000 0.446 52 A N 0.489 123.356 122.820 0.078 0.000 1.873 52 A HA -0.193 4.122 4.320 -0.008 0.000 0.215 52 A C 2.039 179.680 177.584 0.095 0.000 1.186 52 A CA 1.335 53.415 52.037 0.071 0.000 0.616 52 A CB -0.997 18.040 19.000 0.061 0.000 0.823 52 A HN 0.576 nan 8.150 nan 0.000 0.442 53 Y N 0.486 120.753 120.300 -0.055 0.000 2.114 53 Y HA -0.233 4.312 4.550 -0.008 0.000 0.282 53 Y C 2.694 178.542 175.900 -0.087 0.000 1.165 53 Y CA 1.540 59.574 58.100 -0.110 0.000 1.148 53 Y CB -0.242 38.079 38.460 -0.232 0.000 0.972 53 Y HN 0.360 nan 8.280 nan 0.000 0.504 54 A N -0.087 122.681 122.820 -0.086 0.000 1.883 54 A HA -0.310 4.005 4.320 -0.008 0.000 0.217 54 A C 2.054 179.594 177.584 -0.073 0.000 1.186 54 A CA 2.035 54.001 52.037 -0.118 0.000 0.624 54 A CB -0.905 18.108 19.000 0.021 0.000 0.822 54 A HN 0.586 nan 8.150 nan 0.000 0.444 55 Q N -0.449 119.342 119.800 -0.014 0.000 2.297 55 Q HA -0.094 4.241 4.340 -0.008 0.000 0.204 55 Q C 2.098 178.107 176.000 0.015 0.000 0.962 55 Q CA 1.518 57.326 55.803 0.008 0.000 0.879 55 Q CB -0.242 28.510 28.738 0.024 0.000 0.947 55 Q HN 0.728 nan 8.270 nan 0.000 0.462 56 Q N -0.386 119.416 119.800 0.003 0.000 2.083 56 Q HA -0.090 4.246 4.340 -0.008 0.000 0.198 56 Q C 2.094 178.114 176.000 0.033 0.000 0.969 56 Q CA 1.128 56.949 55.803 0.030 0.000 0.838 56 Q CB -0.050 28.712 28.738 0.039 0.000 0.900 56 Q HN 0.421 nan 8.270 nan 0.000 0.436 57 L N 0.243 121.416 121.223 -0.084 0.000 2.017 57 L HA -0.176 4.159 4.340 -0.008 0.000 0.208 57 L C 2.504 179.442 176.870 0.114 0.000 1.073 57 L CA 1.377 56.189 54.840 -0.045 0.000 0.745 57 L CB -0.750 41.163 42.059 -0.243 0.000 0.894 57 L HN 0.187 nan 8.230 nan 0.000 0.432 58 T N -0.841 113.745 114.554 0.052 0.000 2.759 58 T HA -0.183 4.162 4.350 -0.008 0.000 0.269 58 T C 1.407 176.161 174.700 0.090 0.000 1.042 58 T CA 1.562 63.700 62.100 0.065 0.000 1.140 58 T CB -0.251 68.635 68.868 0.031 0.000 0.864 58 T HN 0.334 nan 8.240 nan 0.000 0.455 59 D N -0.232 120.231 120.400 0.105 0.000 2.117 59 D HA -0.057 4.579 4.640 -0.008 0.000 0.198 59 D C 1.609 178.010 176.300 0.168 0.000 0.982 59 D CA 0.637 54.699 54.000 0.103 0.000 0.828 59 D CB -0.456 40.401 40.800 0.095 0.000 0.967 59 D HN 0.496 nan 8.370 nan 0.000 0.464 60 W N 2.224 123.561 121.300 0.062 0.000 2.335 60 W HA -0.206 4.449 4.660 -0.008 0.000 0.311 60 W C 2.426 179.059 176.519 0.190 0.000 1.213 60 W CA 2.647 60.088 57.345 0.161 0.000 1.274 60 W CB -0.406 29.137 29.460 0.138 0.000 1.148 60 W HN -0.025 nan 8.180 nan 0.000 0.498 61 A N 0.527 123.472 122.820 0.208 0.000 1.865 61 A HA -0.271 4.044 4.320 -0.008 0.000 0.217 61 A C 2.109 179.631 177.584 -0.104 0.000 1.191 61 A CA 2.228 54.246 52.037 -0.031 0.000 0.623 61 A CB -1.171 17.887 19.000 0.097 0.000 0.826 61 A HN 0.410 nan 8.150 nan 0.000 0.444 62 K N -0.441 119.932 120.400 -0.045 0.000 2.097 62 K HA -0.191 4.124 4.320 -0.008 0.000 0.206 62 K C 2.328 178.842 176.600 -0.142 0.000 1.049 62 K CA 1.475 57.715 56.287 -0.078 0.000 0.933 62 K CB -0.220 32.253 32.500 -0.045 0.000 0.717 62 K HN 0.467 nan 8.250 nan 0.000 0.442 63 R N -0.320 120.079 120.500 -0.169 0.000 2.070 63 R HA -0.154 4.181 4.340 -0.008 0.000 0.232 63 R C 1.911 177.941 176.300 -0.450 0.000 1.138 63 R CA 2.118 58.032 56.100 -0.310 0.000 0.936 63 R CB -0.462 29.639 30.300 -0.332 0.000 0.839 63 R HN 0.316 nan 8.270 nan 0.000 0.429 64 W N 0.537 121.581 121.300 -0.427 0.000 2.519 64 W HA 0.080 4.735 4.660 -0.008 0.000 0.266 64 W C 2.505 178.725 176.519 -0.498 0.000 1.253 64 W CA 0.422 57.459 57.345 -0.514 0.000 1.274 64 W CB -0.039 28.961 29.460 -0.768 0.000 1.114 64 W HN 0.186 nan 8.180 nan 0.000 0.596 65 R N 0.327 120.689 120.500 -0.230 0.000 2.083 65 R HA -0.210 4.125 4.340 -0.008 0.000 0.237 65 R C 2.208 178.377 176.300 -0.218 0.000 1.137 65 R CA 1.565 57.529 56.100 -0.227 0.000 0.951 65 R CB -0.229 29.971 30.300 -0.167 0.000 0.851 65 R HN 0.139 nan 8.270 nan 0.000 0.434 66 Q N 0.182 119.856 119.800 -0.210 0.000 2.046 66 Q HA -0.133 4.202 4.340 -0.008 0.000 0.200 66 Q C 2.158 178.029 176.000 -0.214 0.000 0.975 66 Q CA 0.876 56.565 55.803 -0.191 0.000 0.836 66 Q CB -0.354 28.276 28.738 -0.179 0.000 0.896 66 Q HN 0.224 nan 8.270 nan 0.000 0.428 67 L N 0.721 121.772 121.223 -0.287 0.000 1.990 67 L HA -0.186 4.149 4.340 -0.008 0.000 0.213 67 L C 2.333 179.079 176.870 -0.207 0.000 1.072 67 L CA 1.548 56.222 54.840 -0.276 0.000 0.755 67 L CB -1.215 40.573 42.059 -0.451 0.000 0.889 67 L HN 0.179 nan 8.230 nan 0.000 0.432 68 I N -0.674 119.717 120.570 -0.298 0.000 2.090 68 I HA -0.318 3.848 4.170 -0.008 0.000 0.236 68 I C 2.274 178.256 176.117 -0.224 0.000 1.064 68 I CA 1.375 62.433 61.300 -0.402 0.000 1.324 68 I CB -0.405 37.170 38.000 -0.708 0.000 1.044 68 I HN 0.311 nan 8.210 nan 0.000 0.399 69 E N 0.548 120.627 120.200 -0.202 0.000 2.331 69 E HA -0.214 4.131 4.350 -0.008 0.000 0.199 69 E C 1.430 177.978 176.600 -0.087 0.000 1.008 69 E CA 0.537 56.861 56.400 -0.127 0.000 0.843 69 E CB -0.051 29.578 29.700 -0.118 0.000 0.761 69 E HN 0.214 nan 8.360 nan 0.000 0.507 70 K N 0.895 121.237 120.400 -0.096 0.000 2.630 70 K HA 0.028 4.343 4.320 -0.008 0.000 0.204 70 K C 0.489 177.069 176.600 -0.032 0.000 1.024 70 K CA 0.439 56.688 56.287 -0.063 0.000 1.157 70 K CB -0.400 32.053 32.500 -0.079 0.000 0.899 70 K HN 0.222 nan 8.250 nan 0.000 0.501 71 G N 1.988 110.772 108.800 -0.027 0.000 2.740 71 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.250 71 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.250 71 G C -1.705 173.203 174.900 0.014 0.000 1.358 71 G CA -0.165 44.940 45.100 0.009 0.000 0.897 71 G HN 0.174 nan 8.290 nan 0.000 0.567 72 P HA 0.131 nan 4.420 nan 0.000 0.249 72 P C 0.636 177.933 177.300 -0.005 0.000 1.229 72 P CA 0.326 63.463 63.100 0.062 0.000 0.788 72 P CB 0.329 32.078 31.700 0.082 0.000 1.072 73 Q N 1.810 121.557 119.800 -0.089 0.000 2.428 73 Q HA 0.123 4.458 4.340 -0.008 0.000 0.276 73 Q C -0.661 175.230 176.000 -0.183 0.000 1.059 73 Q CA 0.622 56.260 55.803 -0.275 0.000 0.923 73 Q CB -0.064 28.645 28.738 -0.049 0.000 1.283 73 Q HN 0.243 nan 8.270 nan 0.000 0.447 74 Y N 0.148 120.448 120.300 0.000 0.000 2.670 74 Y HA 0.737 5.283 4.550 -0.008 0.000 0.334 74 Y C 0.503 176.332 175.900 -0.119 0.000 1.185 74 Y CA -1.224 56.823 58.100 -0.088 0.000 1.053 74 Y CB 0.286 38.669 38.460 -0.129 0.000 1.298 74 Y HN 0.882 nan 8.280 nan 0.000 0.459 75 G N 0.946 109.790 108.800 0.074 0.000 2.578 75 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.284 75 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.284 75 G C 0.933 175.851 174.900 0.031 0.000 1.283 75 G CA 0.784 45.875 45.100 -0.014 0.000 0.944 75 G HN 1.150 nan 8.290 nan 0.000 0.558 76 S N -0.573 115.147 115.700 0.033 0.000 2.434 76 S HA -0.230 4.235 4.470 -0.008 0.000 0.240 76 S C 2.467 177.094 174.600 0.045 0.000 1.052 76 S CA 2.027 60.247 58.200 0.033 0.000 1.198 76 S CB -0.425 62.799 63.200 0.040 0.000 1.124 76 S HN 0.551 nan 8.310 nan 0.000 0.426 77 L N 1.692 122.946 121.223 0.051 0.000 2.079 77 L HA -0.115 4.220 4.340 -0.008 0.000 0.210 77 L C 2.579 179.519 176.870 0.117 0.000 1.081 77 L CA 1.673 56.544 54.840 0.053 0.000 0.752 77 L CB -1.635 40.428 42.059 0.005 0.000 0.896 77 L HN 0.524 nan 8.230 nan 0.000 0.433 78 E N 0.306 120.559 120.200 0.088 0.000 2.065 78 E HA -0.269 4.076 4.350 -0.008 0.000 0.201 78 E C 2.267 178.916 176.600 0.081 0.000 1.016 78 E CA 1.654 58.113 56.400 0.098 0.000 0.818 78 E CB 0.051 29.761 29.700 0.016 0.000 0.749 78 E HN 0.421 nan 8.360 nan 0.000 0.453 79 R N -0.371 120.157 120.500 0.046 0.000 2.153 79 R HA 0.004 4.339 4.340 -0.008 0.000 0.218 79 R C 2.356 178.689 176.300 0.056 0.000 1.072 79 R CA 0.668 56.783 56.100 0.026 0.000 0.990 79 R CB -0.116 30.187 30.300 0.005 0.000 0.889 79 R HN 0.186 nan 8.270 nan 0.000 0.452 80 A N 1.048 123.917 122.820 0.082 0.000 1.845 80 A HA -0.207 4.109 4.320 -0.008 0.000 0.215 80 A C 1.775 179.459 177.584 0.166 0.000 1.195 80 A CA 1.087 53.180 52.037 0.092 0.000 0.616 80 A CB -0.884 18.159 19.000 0.070 0.000 0.832 80 A HN 0.501 nan 8.150 nan 0.000 0.443 81 W N 0.887 122.166 121.300 -0.036 0.000 2.317 81 W HA -0.147 4.508 4.660 -0.008 0.000 0.318 81 W C 2.277 178.769 176.519 -0.044 0.000 1.227 81 W CA 1.746 59.064 57.345 -0.045 0.000 1.269 81 W CB -1.112 28.311 29.460 -0.062 0.000 1.155 81 W HN 0.273 nan 8.180 nan 0.000 0.484 82 G N 0.031 108.858 108.800 0.046 0.000 2.462 82 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.220 82 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.220 82 G C 1.623 176.504 174.900 -0.031 0.000 1.121 82 G CA 1.375 46.411 45.100 -0.107 0.000 0.758 82 G HN 0.448 nan 8.290 nan 0.000 0.559 83 A N -0.149 122.691 122.820 0.034 0.000 2.216 83 A HA 0.228 4.543 4.320 -0.008 0.000 0.214 83 A C 2.148 179.760 177.584 0.048 0.000 1.160 83 A CA 1.481 53.535 52.037 0.029 0.000 0.725 83 A CB -0.243 18.779 19.000 0.036 0.000 0.784 83 A HN 0.449 nan 8.150 nan 0.000 0.472 84 M N -2.130 117.526 119.600 0.094 0.000 2.435 84 M HA 0.118 4.593 4.480 -0.008 0.000 0.265 84 M C 1.659 178.072 176.300 0.188 0.000 1.104 84 M CA 0.970 56.369 55.300 0.165 0.000 1.140 84 M CB 0.044 32.807 32.600 0.271 0.000 1.372 84 M HN 0.318 nan 8.290 nan 0.000 0.456 85 M N -0.447 119.188 119.600 0.057 0.000 2.296 85 M HA -0.102 4.373 4.480 -0.008 0.000 0.265 85 M C 1.827 178.159 176.300 0.054 0.000 1.064 85 M CA 1.607 56.921 55.300 0.022 0.000 1.109 85 M CB -0.596 31.924 32.600 -0.133 0.000 1.396 85 M HN 0.168 nan 8.290 nan 0.000 0.430 86 T N 0.157 114.724 114.554 0.021 0.000 2.821 86 T HA -0.138 4.207 4.350 -0.008 0.000 0.267 86 T C 1.618 176.316 174.700 -0.004 0.000 1.046 86 T CA 1.632 63.733 62.100 0.002 0.000 1.139 86 T CB -0.232 68.626 68.868 -0.017 0.000 0.871 86 T HN 0.574 nan 8.240 nan 0.000 0.454 87 E N 2.202 122.396 120.200 -0.010 0.000 2.106 87 E HA 0.041 4.386 4.350 -0.008 0.000 0.192 87 E C 2.173 178.769 176.600 -0.007 0.000 0.984 87 E CA 1.229 57.576 56.400 -0.087 0.000 0.806 87 E CB -0.665 28.927 29.700 -0.180 0.000 0.750 87 E HN 0.407 nan 8.360 nan 0.000 0.458 88 A N 1.350 124.235 122.820 0.107 0.000 1.877 88 A HA -0.220 4.096 4.320 -0.008 0.000 0.216 88 A C 1.917 179.545 177.584 0.074 0.000 1.186 88 A CA 1.780 53.898 52.037 0.134 0.000 0.620 88 A CB -0.798 18.429 19.000 0.377 0.000 0.822 88 A HN 0.238 nan 8.150 nan 0.000 0.443 89 D N -0.251 120.191 120.400 0.070 0.000 2.133 89 D HA -0.139 4.496 4.640 -0.008 0.000 0.195 89 D C 1.983 178.300 176.300 0.027 0.000 0.997 89 D CA 1.460 55.483 54.000 0.038 0.000 0.840 89 D CB -0.173 40.640 40.800 0.022 0.000 0.947 89 D HN 0.509 nan 8.370 nan 0.000 0.452 90 K N 0.132 120.542 120.400 0.018 0.000 2.076 90 K HA -0.004 4.311 4.320 -0.008 0.000 0.204 90 K C 2.232 178.870 176.600 0.063 0.000 1.051 90 K CA 0.331 56.631 56.287 0.021 0.000 0.949 90 K CB -0.035 32.456 32.500 -0.014 0.000 0.726 90 K HN -0.021 nan 8.250 nan 0.000 0.443 91 V N 1.297 121.258 119.914 0.078 0.000 2.392 91 V HA -0.265 3.850 4.120 -0.008 0.000 0.249 91 V C 2.423 178.624 176.094 0.178 0.000 1.059 91 V CA 2.054 64.469 62.300 0.192 0.000 1.051 91 V CB -0.463 31.490 31.823 0.216 0.000 0.658 91 V HN 0.373 nan 8.190 nan 0.000 0.455 92 S N -0.944 114.793 115.700 0.061 0.000 2.382 92 S HA -0.227 4.238 4.470 -0.008 0.000 0.228 92 S C 2.095 176.741 174.600 0.076 0.000 1.027 92 S CA 1.533 59.748 58.200 0.025 0.000 0.991 92 S CB -0.273 62.916 63.200 -0.019 0.000 0.823 92 S HN 0.611 nan 8.310 nan 0.000 0.469 93 E N 0.938 121.178 120.200 0.068 0.000 2.107 93 E HA -0.027 4.318 4.350 -0.008 0.000 0.191 93 E C 2.073 178.711 176.600 0.064 0.000 0.982 93 E CA 0.740 57.173 56.400 0.055 0.000 0.809 93 E CB -0.331 29.393 29.700 0.039 0.000 0.756 93 E HN 0.550 nan 8.360 nan 0.000 0.459 94 L N -0.336 120.938 121.223 0.084 0.000 2.046 94 L HA -0.205 4.130 4.340 -0.008 0.000 0.208 94 L C 2.430 179.295 176.870 -0.009 0.000 1.077 94 L CA 1.375 56.240 54.840 0.042 0.000 0.747 94 L CB -0.461 41.640 42.059 0.070 0.000 0.896 94 L HN 0.190 nan 8.230 nan 0.000 0.432 95 H N -0.963 118.139 119.070 0.053 0.000 2.423 95 H HA -0.117 4.434 4.556 -0.008 0.000 0.297 95 H C 2.378 177.729 175.328 0.039 0.000 1.075 95 H CA 0.975 57.060 56.048 0.062 0.000 1.342 95 H CB 0.186 30.017 29.762 0.115 0.000 1.395 95 H HN 0.241 nan 8.280 nan 0.000 0.530 96 Q N 0.445 120.322 119.800 0.129 0.000 2.167 96 Q HA -0.144 4.191 4.340 -0.008 0.000 0.202 96 Q C 1.838 177.856 176.000 0.030 0.000 0.970 96 Q CA 1.159 57.004 55.803 0.070 0.000 0.855 96 Q CB 0.054 28.822 28.738 0.050 0.000 0.911 96 Q HN 0.680 nan 8.270 nan 0.000 0.438 97 E N -0.147 120.060 120.200 0.011 0.000 2.107 97 E HA -0.094 4.251 4.350 -0.008 0.000 0.191 97 E C 2.147 178.714 176.600 -0.054 0.000 0.982 97 E CA 0.711 57.097 56.400 -0.024 0.000 0.809 97 E CB 0.170 29.855 29.700 -0.025 0.000 0.756 97 E HN 0.054 nan 8.360 nan 0.000 0.459 98 V N 1.898 121.780 119.914 -0.053 0.000 2.295 98 V HA -0.284 3.831 4.120 -0.008 0.000 0.246 98 V C 2.423 178.500 176.094 -0.028 0.000 1.049 98 V CA 1.779 64.043 62.300 -0.060 0.000 1.024 98 V CB -0.420 31.353 31.823 -0.083 0.000 0.648 98 V HN 0.229 nan 8.190 nan 0.000 0.447 99 K N 0.258 120.664 120.400 0.010 0.000 2.020 99 K HA -0.269 4.046 4.320 -0.008 0.000 0.212 99 K C 2.028 178.624 176.600 -0.007 0.000 1.050 99 K CA 2.151 58.451 56.287 0.021 0.000 0.929 99 K CB -0.318 32.208 32.500 0.043 0.000 0.714 99 K HN 0.432 nan 8.250 nan 0.000 0.443 100 N N 0.605 119.293 118.700 -0.020 0.000 2.137 100 N HA -0.127 4.608 4.740 -0.008 0.000 0.190 100 N C 1.873 177.342 175.510 -0.069 0.000 1.017 100 N CA 1.476 54.505 53.050 -0.034 0.000 0.859 100 N CB -0.431 38.035 38.487 -0.035 0.000 1.002 100 N HN 0.166 nan 8.380 nan 0.000 0.428 101 S N 0.616 116.238 115.700 -0.130 0.000 2.368 101 S HA 0.011 4.476 4.470 -0.008 0.000 0.224 101 S C 1.873 176.405 174.600 -0.114 0.000 1.029 101 S CA 0.404 58.454 58.200 -0.250 0.000 0.988 101 S CB -0.088 62.763 63.200 -0.582 0.000 0.838 101 S HN 0.111 nan 8.310 nan 0.000 0.462 102 L N 1.288 122.489 121.223 -0.037 0.000 2.083 102 L HA 0.011 4.346 4.340 -0.008 0.000 0.209 102 L C 2.005 178.889 176.870 0.023 0.000 1.083 102 L CA 1.528 56.385 54.840 0.028 0.000 0.752 102 L CB -0.885 41.192 42.059 0.030 0.000 0.899 102 L HN 0.305 nan 8.230 nan 0.000 0.433 103 L N -1.667 119.561 121.223 0.008 0.000 2.145 103 L HA -0.061 4.274 4.340 -0.008 0.000 0.201 103 L C 2.153 179.032 176.870 0.016 0.000 1.075 103 L CA 1.019 55.868 54.840 0.015 0.000 0.773 103 L CB -0.407 41.660 42.059 0.013 0.000 0.936 103 L HN 0.351 nan 8.230 nan 0.000 0.451 104 N N -0.565 118.135 118.700 0.000 0.000 2.415 104 N HA -0.088 4.647 4.740 -0.008 0.000 0.176 104 N C 1.409 176.926 175.510 0.012 0.000 1.042 104 N CA 0.474 53.526 53.050 0.004 0.000 0.902 104 N CB 0.577 39.057 38.487 -0.010 0.000 0.986 104 N HN 0.399 nan 8.380 nan 0.000 0.447 105 E N -0.052 120.153 120.200 0.009 0.000 2.182 105 E HA -0.005 4.340 4.350 -0.008 0.000 0.195 105 E C 0.962 177.607 176.600 0.074 0.000 0.933 105 E CA 0.144 56.571 56.400 0.045 0.000 0.940 105 E CB 0.184 29.914 29.700 0.050 0.000 0.945 105 E HN 0.209 nan 8.360 nan 0.000 0.477 106 D N 1.677 122.129 120.400 0.086 0.000 2.077 106 D HA -0.173 4.462 4.640 -0.008 0.000 0.193 106 D C 2.167 178.496 176.300 0.049 0.000 0.989 106 D CA 0.841 54.878 54.000 0.062 0.000 0.831 106 D CB -0.435 40.405 40.800 0.067 0.000 0.979 106 D HN 0.055 nan 8.370 nan 0.000 0.449 107 L N 1.209 122.460 121.223 0.046 0.000 1.990 107 L HA -0.208 4.127 4.340 -0.008 0.000 0.213 107 L C 2.348 179.260 176.870 0.071 0.000 1.072 107 L CA 1.630 56.499 54.840 0.048 0.000 0.755 107 L CB -0.116 41.965 42.059 0.038 0.000 0.889 107 L HN -0.089 nan 8.230 nan 0.000 0.432 108 E N 0.154 120.395 120.200 0.068 0.000 2.085 108 E HA -0.305 4.041 4.350 -0.008 0.000 0.194 108 E C 2.063 178.734 176.600 0.118 0.000 0.994 108 E CA 1.432 57.880 56.400 0.080 0.000 0.801 108 E CB -0.243 29.495 29.700 0.063 0.000 0.743 108 E HN 0.510 nan 8.360 nan 0.000 0.453 109 K N 0.864 121.344 120.400 0.134 0.000 2.032 109 K HA -0.124 4.191 4.320 -0.008 0.000 0.209 109 K C 2.147 178.953 176.600 0.345 0.000 1.048 109 K CA 1.301 57.712 56.287 0.208 0.000 0.927 109 K CB 0.026 32.625 32.500 0.164 0.000 0.712 109 K HN -0.060 nan 8.250 nan 0.000 0.441 110 V N 1.636 121.729 119.914 0.298 0.000 2.490 110 V HA -0.235 3.880 4.120 -0.008 0.000 0.250 110 V C 2.407 178.677 176.094 0.294 0.000 1.061 110 V CA 1.873 64.399 62.300 0.376 0.000 1.064 110 V CB -0.440 31.499 31.823 0.194 0.000 0.670 110 V HN 0.387 nan 8.190 nan 0.000 0.461 111 K N 0.112 120.625 120.400 0.188 0.000 2.044 111 K HA -0.125 4.191 4.320 -0.008 0.000 0.204 111 K C 2.093 178.763 176.600 0.118 0.000 1.049 111 K CA 1.259 57.624 56.287 0.130 0.000 0.945 111 K CB -0.100 32.453 32.500 0.089 0.000 0.724 111 K HN 0.446 nan 8.250 nan 0.000 0.440 112 N N 0.407 119.180 118.700 0.121 0.000 2.120 112 N HA -0.210 4.525 4.740 -0.008 0.000 0.188 112 N C 1.434 176.969 175.510 0.042 0.000 1.024 112 N CA 1.260 54.355 53.050 0.076 0.000 0.852 112 N CB -0.555 37.982 38.487 0.084 0.000 1.003 112 N HN 0.362 nan 8.380 nan 0.000 0.424 113 W N 2.386 123.614 121.300 -0.120 0.000 2.338 113 W HA -0.168 4.488 4.660 -0.008 0.000 0.304 113 W C 2.526 178.888 176.519 -0.262 0.000 1.212 113 W CA 1.630 58.774 57.345 -0.335 0.000 1.264 113 W CB -0.273 28.668 29.460 -0.865 0.000 1.142 113 W HN 0.151 nan 8.180 nan 0.000 0.512 114 Q N 0.639 120.516 119.800 0.129 0.000 2.079 114 Q HA -0.279 4.057 4.340 -0.008 0.000 0.200 114 Q C 2.254 178.213 176.000 -0.069 0.000 0.974 114 Q CA 1.969 57.830 55.803 0.095 0.000 0.840 114 Q CB -0.375 28.473 28.738 0.183 0.000 0.898 114 Q HN 0.298 nan 8.270 nan 0.000 0.430 115 K N -0.005 120.358 120.400 -0.062 0.000 2.209 115 K HA -0.155 4.160 4.320 -0.008 0.000 0.204 115 K C 1.377 177.826 176.600 -0.252 0.000 1.048 115 K CA 1.619 57.851 56.287 -0.091 0.000 0.940 115 K CB 0.142 32.626 32.500 -0.027 0.000 0.729 115 K HN 0.213 nan 8.250 nan 0.000 0.451 116 D N -0.510 119.694 120.400 -0.327 0.000 2.213 116 D HA 0.014 4.649 4.640 -0.008 0.000 0.205 116 D C 1.595 177.582 176.300 -0.521 0.000 0.961 116 D CA 1.006 54.785 54.000 -0.369 0.000 0.853 116 D CB 0.256 40.848 40.800 -0.347 0.000 0.967 116 D HN 0.325 nan 8.370 nan 0.000 0.496 117 A N -0.271 122.092 122.820 -0.761 0.000 1.903 117 A HA -0.019 4.296 4.320 -0.008 0.000 0.213 117 A C 0.412 177.630 177.584 -0.610 0.000 1.185 117 A CA 0.736 52.264 52.037 -0.848 0.000 0.628 117 A CB -0.243 17.809 19.000 -1.579 0.000 0.830 117 A HN 0.121 nan 8.150 nan 0.000 0.446 118 Y N -0.865 119.171 120.300 -0.440 0.000 2.420 118 Y HA 0.572 5.117 4.550 -0.008 0.000 0.334 118 Y C -0.409 175.212 175.900 -0.466 0.000 1.094 118 Y CA -0.577 57.302 58.100 -0.369 0.000 1.126 118 Y CB 1.246 39.385 38.460 -0.536 0.000 1.217 118 Y HN 0.295 nan 8.280 nan 0.000 0.462 119 H N 1.247 120.453 119.070 0.227 0.000 2.727 119 H HA 0.329 4.880 4.556 -0.008 0.000 0.330 119 H C -0.765 174.750 175.328 0.311 0.000 0.986 119 H CA -1.114 55.059 56.048 0.208 0.000 1.251 119 H CB 1.114 30.933 29.762 0.095 0.000 1.493 119 H HN 0.228 nan 8.280 nan 0.000 0.515 120 K N 2.979 123.577 120.400 0.329 0.000 2.322 120 K HA 0.149 4.464 4.320 -0.008 0.000 0.283 120 K C -0.151 176.494 176.600 0.076 0.000 1.042 120 K CA -0.221 56.154 56.287 0.146 0.000 0.958 120 K CB 0.853 33.395 32.500 0.069 0.000 0.984 120 K HN 0.719 nan 8.250 nan 0.000 0.473 121 Q N 3.527 123.327 119.800 -0.001 0.000 2.243 121 Q HA 0.202 4.537 4.340 -0.008 0.000 0.252 121 Q C 1.518 177.497 176.000 -0.035 0.000 0.909 121 Q CA -0.378 55.421 55.803 -0.007 0.000 0.922 121 Q CB 1.053 29.782 28.738 -0.015 0.000 1.215 121 Q HN 0.492 nan 8.270 nan 0.000 0.427 122 I N -0.143 120.417 120.570 -0.017 0.000 2.113 122 I HA -0.306 3.859 4.170 -0.008 0.000 0.242 122 I C 1.412 177.507 176.117 -0.037 0.000 1.064 122 I CA 1.819 63.106 61.300 -0.020 0.000 1.320 122 I CB -0.245 37.749 38.000 -0.010 0.000 1.028 122 I HN 0.544 nan 8.210 nan 0.000 0.406 123 M N 0.672 120.250 119.600 -0.037 0.000 2.869 123 M HA 0.387 4.863 4.480 -0.008 0.000 0.338 123 M C 0.131 176.399 176.300 -0.054 0.000 1.227 123 M CA -0.102 55.174 55.300 -0.041 0.000 0.946 123 M CB 0.973 33.557 32.600 -0.027 0.000 1.299 123 M HN 0.348 nan 8.290 nan 0.000 0.518 124 G N -1.915 106.836 108.800 -0.081 0.000 2.846 124 G HA2 0.647 4.602 3.960 -0.008 0.000 0.299 124 G HA3 0.647 4.602 3.960 -0.008 0.000 0.299 124 G C -0.150 174.639 174.900 -0.186 0.000 1.242 124 G CA -0.311 44.729 45.100 -0.099 0.000 0.800 124 G HN 0.251 nan 8.290 nan 0.000 0.538 125 G N -1.020 107.660 108.800 -0.200 0.000 3.229 125 G HA2 0.488 4.443 3.960 -0.008 0.000 0.165 125 G HA3 0.488 4.443 3.960 -0.008 0.000 0.165 125 G C -0.815 173.794 174.900 -0.485 0.000 1.753 125 G CA -0.587 44.277 45.100 -0.392 0.000 1.054 125 G HN 0.368 nan 8.290 nan 0.000 0.544 126 F N 0.785 120.730 119.950 -0.009 0.000 2.444 126 F HA 0.379 4.901 4.527 -0.008 0.000 0.342 126 F C 1.509 177.332 175.800 0.038 0.000 1.121 126 F CA -0.916 57.101 58.000 0.028 0.000 0.997 126 F CB 2.309 41.354 39.000 0.075 0.000 1.130 126 F HN 0.249 nan 8.300 nan 0.000 0.454 127 K N 1.740 122.276 120.400 0.227 0.000 2.097 127 K HA -0.293 4.022 4.320 -0.008 0.000 0.214 127 K C 1.372 178.022 176.600 0.083 0.000 1.052 127 K CA 2.262 58.619 56.287 0.117 0.000 0.932 127 K CB -0.130 32.424 32.500 0.090 0.000 0.716 127 K HN 0.663 nan 8.250 nan 0.000 0.455 128 E N -0.038 120.220 120.200 0.097 0.000 2.153 128 E HA -0.110 4.236 4.350 -0.008 0.000 0.194 128 E C 1.949 178.522 176.600 -0.045 0.000 0.988 128 E CA 1.528 57.887 56.400 -0.068 0.000 0.811 128 E CB -0.243 29.308 29.700 -0.250 0.000 0.746 128 E HN 0.318 nan 8.360 nan 0.000 0.466 129 T N 0.119 114.731 114.554 0.097 0.000 2.942 129 T HA -0.066 4.279 4.350 -0.008 0.000 0.265 129 T C 1.749 176.504 174.700 0.091 0.000 1.062 129 T CA 1.065 63.234 62.100 0.114 0.000 1.139 129 T CB -0.031 68.949 68.868 0.186 0.000 0.883 129 T HN 0.089 nan 8.240 nan 0.000 0.468 130 K N 1.173 121.616 120.400 0.072 0.000 2.155 130 K HA -0.049 4.266 4.320 -0.008 0.000 0.203 130 K C 2.074 178.694 176.600 0.034 0.000 1.052 130 K CA 1.079 57.399 56.287 0.054 0.000 0.948 130 K CB 0.075 32.597 32.500 0.038 0.000 0.728 130 K HN 0.342 nan 8.250 nan 0.000 0.448 131 E N 0.029 120.231 120.200 0.004 0.000 2.107 131 E HA -0.136 4.209 4.350 -0.008 0.000 0.191 131 E C 1.919 178.494 176.600 -0.042 0.000 0.982 131 E CA 0.932 57.314 56.400 -0.031 0.000 0.809 131 E CB -0.045 29.617 29.700 -0.063 0.000 0.756 131 E HN 0.405 nan 8.360 nan 0.000 0.459 132 A N 1.569 124.377 122.820 -0.020 0.000 1.858 132 A HA -0.238 4.078 4.320 -0.008 0.000 0.216 132 A C 2.092 179.761 177.584 0.142 0.000 1.190 132 A CA 1.277 53.324 52.037 0.017 0.000 0.617 132 A CB -0.399 18.665 19.000 0.106 0.000 0.827 132 A HN 0.094 nan 8.150 nan 0.000 0.443 133 E N 0.187 120.509 120.200 0.202 0.000 2.033 133 E HA -0.240 4.106 4.350 -0.008 0.000 0.199 133 E C 1.714 178.391 176.600 0.129 0.000 1.011 133 E CA 1.762 58.312 56.400 0.250 0.000 0.815 133 E CB -0.407 29.414 29.700 0.203 0.000 0.755 133 E HN 0.551 nan 8.360 nan 0.000 0.451 134 D N -0.379 120.058 120.400 0.062 0.000 2.106 134 D HA -0.159 4.476 4.640 -0.008 0.000 0.191 134 D C 1.838 178.123 176.300 -0.025 0.000 0.997 134 D CA 1.460 55.472 54.000 0.020 0.000 0.834 134 D CB -0.864 39.938 40.800 0.003 0.000 0.956 134 D HN 0.316 nan 8.370 nan 0.000 0.448 135 G N 0.360 109.110 108.800 -0.084 0.000 2.679 135 G HA2 -0.307 3.648 3.960 -0.008 0.000 0.217 135 G HA3 -0.307 3.648 3.960 -0.008 0.000 0.217 135 G C 1.596 176.386 174.900 -0.183 0.000 1.267 135 G CA 0.814 45.809 45.100 -0.175 0.000 0.799 135 G HN 0.248 nan 8.290 nan 0.000 0.606 136 F N 0.790 120.627 119.950 -0.189 0.000 2.085 136 F HA -0.191 4.332 4.527 -0.008 0.000 0.299 136 F C 2.917 178.490 175.800 -0.378 0.000 1.096 136 F CA 1.936 59.699 58.000 -0.394 0.000 1.227 136 F CB -0.198 38.283 39.000 -0.864 0.000 0.983 136 F HN 0.038 nan 8.300 nan 0.000 0.482 137 R N 0.791 121.222 120.500 -0.115 0.000 2.088 137 R HA -0.223 4.112 4.340 -0.008 0.000 0.232 137 R C 2.375 178.696 176.300 0.036 0.000 1.136 137 R CA 1.987 58.077 56.100 -0.017 0.000 0.926 137 R CB -0.421 29.907 30.300 0.048 0.000 0.837 137 R HN 0.160 nan 8.270 nan 0.000 0.429 138 K N -0.258 120.155 120.400 0.022 0.000 2.059 138 K HA -0.208 4.107 4.320 -0.008 0.000 0.212 138 K C 1.873 178.515 176.600 0.069 0.000 1.050 138 K CA 1.853 58.162 56.287 0.036 0.000 0.927 138 K CB -0.239 32.266 32.500 0.008 0.000 0.714 138 K HN 0.317 nan 8.250 nan 0.000 0.447 139 A N 0.438 123.293 122.820 0.059 0.000 2.019 139 A HA -0.184 4.131 4.320 -0.008 0.000 0.219 139 A C 1.866 179.611 177.584 0.268 0.000 1.164 139 A CA 1.459 53.566 52.037 0.116 0.000 0.644 139 A CB -0.257 18.774 19.000 0.052 0.000 0.805 139 A HN 0.524 nan 8.150 nan 0.000 0.449 140 Q N -1.361 118.586 119.800 0.245 0.000 2.352 140 Q HA 0.055 4.390 4.340 -0.008 0.000 0.212 140 Q C 1.721 177.872 176.000 0.252 0.000 0.888 140 Q CA 0.414 56.428 55.803 0.353 0.000 0.934 140 Q CB 0.160 29.076 28.738 0.296 0.000 1.093 140 Q HN 0.510 nan 8.270 nan 0.000 0.523 141 K N 1.279 121.784 120.400 0.175 0.000 1.988 141 K HA -0.161 4.154 4.320 -0.008 0.000 0.221 141 K C -1.052 175.617 176.600 0.115 0.000 1.053 141 K CA 2.243 58.604 56.287 0.123 0.000 0.959 141 K CB -0.871 31.683 32.500 0.091 0.000 0.728 141 K HN 0.172 nan 8.250 nan 0.000 0.447 142 P HA -0.179 nan 4.420 nan 0.000 0.215 142 P C 1.073 178.421 177.300 0.080 0.000 1.157 142 P CA 1.188 64.344 63.100 0.093 0.000 0.863 142 P CB -0.376 31.392 31.700 0.113 0.000 0.787 143 W N 1.391 122.636 121.300 -0.091 0.000 2.304 143 W HA -0.280 4.376 4.660 -0.007 0.000 0.315 143 W C 1.875 178.279 176.519 -0.191 0.000 1.233 143 W CA 2.185 59.381 57.345 -0.250 0.000 1.261 143 W CB -0.870 28.171 29.460 -0.698 0.000 1.150 143 W HN -0.077 nan 8.180 nan 0.000 0.494 144 A N 0.402 123.191 122.820 -0.052 0.000 2.067 144 A HA -0.208 4.107 4.320 -0.008 0.000 0.219 144 A C 2.017 179.509 177.584 -0.153 0.000 1.158 144 A CA 1.818 53.788 52.037 -0.111 0.000 0.661 144 A CB -0.780 18.257 19.000 0.061 0.000 0.801 144 A HN 0.435 nan 8.150 nan 0.000 0.452 145 K N -0.492 119.838 120.400 -0.116 0.000 2.062 145 K HA -0.110 4.205 4.320 -0.008 0.000 0.205 145 K C 1.707 178.211 176.600 -0.160 0.000 1.051 145 K CA 1.380 57.608 56.287 -0.099 0.000 0.941 145 K CB -0.053 32.417 32.500 -0.049 0.000 0.719 145 K HN 0.174 nan 8.250 nan 0.000 0.440 146 K N 0.018 120.271 120.400 -0.246 0.000 2.288 146 K HA 0.067 4.382 4.320 -0.008 0.000 0.201 146 K C 1.783 178.163 176.600 -0.366 0.000 1.048 146 K CA 0.832 56.945 56.287 -0.289 0.000 0.956 146 K CB 0.140 32.440 32.500 -0.334 0.000 0.746 146 K HN 0.153 nan 8.250 nan 0.000 0.461 147 M N -0.121 119.195 119.600 -0.473 0.000 2.419 147 M HA -0.026 4.449 4.480 -0.008 0.000 0.264 147 M C 1.814 177.983 176.300 -0.217 0.000 1.082 147 M CA 1.111 56.160 55.300 -0.417 0.000 1.119 147 M CB -0.347 31.962 32.600 -0.484 0.000 1.398 147 M HN -0.045 nan 8.290 nan 0.000 0.453 148 K N 0.920 121.218 120.400 -0.170 0.000 2.062 148 K HA -0.122 4.193 4.320 -0.008 0.000 0.205 148 K C 1.684 178.229 176.600 -0.092 0.000 1.051 148 K CA 1.444 57.668 56.287 -0.105 0.000 0.941 148 K CB 0.145 32.597 32.500 -0.080 0.000 0.719 148 K HN 0.043 nan 8.250 nan 0.000 0.440 149 E N 0.691 120.831 120.200 -0.099 0.000 2.047 149 E HA -0.109 4.236 4.350 -0.008 0.000 0.191 149 E C 1.753 178.316 176.600 -0.061 0.000 0.987 149 E CA 0.986 57.343 56.400 -0.072 0.000 0.799 149 E CB -0.322 29.336 29.700 -0.070 0.000 0.752 149 E HN 0.223 nan 8.360 nan 0.000 0.449 150 L N 1.301 122.472 121.223 -0.086 0.000 2.081 150 L HA -0.266 4.069 4.340 -0.008 0.000 0.212 150 L C 2.068 178.924 176.870 -0.025 0.000 1.080 150 L CA 2.155 56.972 54.840 -0.038 0.000 0.754 150 L CB -0.532 41.464 42.059 -0.105 0.000 0.893 150 L HN 0.281 nan 8.230 nan 0.000 0.433 151 E N -0.457 119.700 120.200 -0.072 0.000 2.072 151 E HA -0.163 4.182 4.350 -0.008 0.000 0.191 151 E C 2.113 178.650 176.600 -0.106 0.000 0.985 151 E CA 1.116 57.462 56.400 -0.089 0.000 0.801 151 E CB 0.033 29.684 29.700 -0.081 0.000 0.750 151 E HN 0.610 nan 8.360 nan 0.000 0.452 152 A N 1.056 123.828 122.820 -0.080 0.000 1.897 152 A HA 0.016 4.331 4.320 -0.008 0.000 0.215 152 A C 2.341 179.880 177.584 -0.076 0.000 1.181 152 A CA 1.448 53.443 52.037 -0.071 0.000 0.620 152 A CB -0.571 18.400 19.000 -0.048 0.000 0.821 152 A HN 0.383 nan 8.150 nan 0.000 0.443 153 A N -0.586 122.199 122.820 -0.058 0.000 2.015 153 A HA -0.089 4.226 4.320 -0.008 0.000 0.219 153 A C 2.118 179.569 177.584 -0.223 0.000 1.163 153 A CA 1.719 53.734 52.037 -0.036 0.000 0.646 153 A CB -0.305 18.744 19.000 0.081 0.000 0.806 153 A HN 0.360 nan 8.150 nan 0.000 0.448 154 K N 0.322 120.473 120.400 -0.414 0.000 2.167 154 K HA -0.045 4.270 4.320 -0.008 0.000 0.203 154 K C 1.712 178.048 176.600 -0.439 0.000 1.052 154 K CA 1.232 57.002 56.287 -0.862 0.000 0.956 154 K CB -0.164 31.939 32.500 -0.662 0.000 0.735 154 K HN 0.499 nan 8.250 nan 0.000 0.451 155 K N 0.116 120.360 120.400 -0.260 0.000 2.031 155 K HA -0.036 4.279 4.320 -0.008 0.000 0.205 155 K C 2.202 178.778 176.600 -0.040 0.000 1.049 155 K CA 1.101 57.300 56.287 -0.146 0.000 0.939 155 K CB -0.142 32.292 32.500 -0.109 0.000 0.717 155 K HN 0.103 nan 8.250 nan 0.000 0.438 156 A N 0.959 123.759 122.820 -0.033 0.000 1.883 156 A HA -0.238 4.077 4.320 -0.008 0.000 0.217 156 A C 2.087 179.697 177.584 0.044 0.000 1.186 156 A CA 1.571 53.611 52.037 0.006 0.000 0.624 156 A CB -0.921 18.087 19.000 0.013 0.000 0.822 156 A HN 0.497 nan 8.150 nan 0.000 0.444 157 Y N -0.317 119.951 120.300 -0.054 0.000 2.224 157 Y HA -0.256 4.293 4.550 -0.002 0.000 0.289 157 Y C 2.375 178.299 175.900 0.040 0.000 1.146 157 Y CA 2.245 60.342 58.100 -0.006 0.000 1.182 157 Y CB -0.353 38.090 38.460 -0.028 0.000 0.983 157 Y HN 0.529 nan 8.280 nan 0.000 0.524 158 H N -0.609 118.363 119.070 -0.163 0.000 2.436 158 H HA -0.042 4.508 4.556 -0.011 0.000 0.294 158 H C 2.066 177.284 175.328 -0.183 0.000 1.048 158 H CA 1.257 57.183 56.048 -0.203 0.000 1.353 158 H CB 0.190 29.904 29.762 -0.079 0.000 1.414 158 H HN 0.373 nan 8.280 nan 0.000 0.536 159 L N -0.029 121.181 121.223 -0.022 0.000 2.240 159 L HA -0.009 4.326 4.340 -0.008 0.000 0.211 159 L C 2.796 179.614 176.870 -0.087 0.000 1.106 159 L CA 0.535 55.347 54.840 -0.047 0.000 0.793 159 L CB -0.320 41.724 42.059 -0.025 0.000 0.927 159 L HN 0.208 nan 8.230 nan 0.000 0.446 160 A N -0.760 121.989 122.820 -0.118 0.000 1.972 160 A HA -0.202 4.113 4.320 -0.008 0.000 0.219 160 A C 2.372 179.847 177.584 -0.182 0.000 1.169 160 A CA 1.598 53.559 52.037 -0.128 0.000 0.635 160 A CB -0.870 18.063 19.000 -0.113 0.000 0.810 160 A HN 0.498 nan 8.150 nan 0.000 0.446 161 C N -1.170 117.960 119.300 -0.283 0.000 2.500 161 C HA 0.038 4.493 4.460 -0.008 0.000 0.279 161 C C 2.638 177.526 174.990 -0.171 0.000 1.288 161 C CA 1.172 60.020 59.018 -0.283 0.000 1.710 161 C CB -0.809 26.670 27.740 -0.434 0.000 2.052 161 C HN 0.584 nan 8.230 nan 0.000 0.488 162 K N 1.103 121.418 120.400 -0.142 0.000 2.152 162 K HA -0.118 4.197 4.320 -0.008 0.000 0.206 162 K C 1.987 178.545 176.600 -0.071 0.000 1.048 162 K CA 1.226 57.459 56.287 -0.089 0.000 0.933 162 K CB -0.222 32.240 32.500 -0.064 0.000 0.721 162 K HN 0.489 nan 8.250 nan 0.000 0.447 163 E N 0.396 120.552 120.200 -0.074 0.000 2.015 163 E HA -0.219 4.127 4.350 -0.008 0.000 0.191 163 E C 1.744 178.312 176.600 -0.054 0.000 0.991 163 E CA 0.969 57.336 56.400 -0.056 0.000 0.802 163 E CB -0.180 29.489 29.700 -0.052 0.000 0.759 163 E HN 0.431 nan 8.360 nan 0.000 0.447 164 E N 0.840 121.000 120.200 -0.067 0.000 2.501 164 E HA -0.156 4.189 4.350 -0.008 0.000 0.203 164 E C 0.833 177.403 176.600 -0.049 0.000 1.072 164 E CA 0.293 56.659 56.400 -0.057 0.000 0.885 164 E CB 0.189 29.849 29.700 -0.068 0.000 0.813 164 E HN -0.047 nan 8.360 nan 0.000 0.556 194 K N 1.014 121.412 120.400 -0.005 0.000 2.708 194 K HA 0.303 4.618 4.320 -0.008 0.000 0.219 194 K C 0.065 176.662 176.600 -0.005 0.000 1.068 194 K CA 0.084 56.370 56.287 -0.002 0.000 1.212 194 K CB -0.348 32.151 32.500 -0.002 0.000 0.978 194 K HN 0.246 nan 8.250 nan 0.000 0.475 195 C N -0.873 118.422 119.300 -0.010 0.000 2.611 195 C HA 0.196 4.652 4.460 -0.008 0.000 0.282 195 C C 2.244 177.226 174.990 -0.014 0.000 1.321 195 C CA -0.143 58.864 59.018 -0.017 0.000 1.747 195 C CB -0.401 27.324 27.740 -0.025 0.000 2.124 195 C HN 0.580 nan 8.230 nan 0.000 0.531 196 R N 0.521 121.017 120.500 -0.006 0.000 2.193 196 R HA -0.047 4.288 4.340 -0.008 0.000 0.213 196 R C 2.084 178.391 176.300 0.013 0.000 1.055 196 R CA 0.868 56.969 56.100 0.002 0.000 0.995 196 R CB -0.014 30.288 30.300 0.003 0.000 0.893 196 R HN 0.429 nan 8.270 nan 0.000 0.459 197 Q N 0.423 120.229 119.800 0.010 0.000 1.984 197 Q HA -0.110 4.225 4.340 -0.008 0.000 0.196 197 Q C 1.103 177.117 176.000 0.024 0.000 0.975 197 Q CA 1.736 57.548 55.803 0.016 0.000 0.827 197 Q CB -0.019 28.726 28.738 0.010 0.000 0.894 197 Q HN 0.086 nan 8.270 nan 0.000 0.438 198 D N -1.279 119.132 120.400 0.019 0.000 2.349 198 D HA -0.013 4.622 4.640 -0.008 0.000 0.224 198 D C 0.951 177.277 176.300 0.043 0.000 1.029 198 D CA 0.142 54.158 54.000 0.027 0.000 0.879 198 D CB 0.422 41.230 40.800 0.015 0.000 0.906 198 D HN 0.103 nan 8.370 nan 0.000 0.528 199 V N 0.055 119.991 119.914 0.038 0.000 3.052 199 V HA -0.052 4.063 4.120 -0.008 0.000 0.254 199 V C 2.245 178.426 176.094 0.146 0.000 1.100 199 V CA 0.840 63.177 62.300 0.061 0.000 1.112 199 V CB 0.089 31.908 31.823 -0.007 0.000 0.738 199 V HN 0.259 nan 8.190 nan 0.000 0.469 200 Q N 0.280 120.139 119.800 0.098 0.000 1.969 200 Q HA -0.188 4.147 4.340 -0.008 0.000 0.198 200 Q C 2.467 178.525 176.000 0.097 0.000 0.978 200 Q CA 1.321 57.181 55.803 0.096 0.000 0.830 200 Q CB -0.148 28.625 28.738 0.058 0.000 0.896 200 Q HN 0.316 nan 8.270 nan 0.000 0.431 201 K N 0.023 120.467 120.400 0.075 0.000 2.044 201 K HA -0.156 4.159 4.320 -0.008 0.000 0.210 201 K C 2.011 178.667 176.600 0.094 0.000 1.049 201 K CA 1.936 58.263 56.287 0.066 0.000 0.927 201 K CB -0.691 31.838 32.500 0.048 0.000 0.713 201 K HN 0.233 nan 8.250 nan 0.000 0.443 202 T N 0.558 115.189 114.554 0.130 0.000 2.962 202 T HA -0.122 4.223 4.350 -0.008 0.000 0.270 202 T C 1.754 176.609 174.700 0.257 0.000 1.088 202 T CA 1.436 63.642 62.100 0.178 0.000 1.127 202 T CB 0.036 69.015 68.868 0.185 0.000 0.883 202 T HN 0.437 nan 8.240 nan 0.000 0.493 203 Q N -0.318 119.637 119.800 0.257 0.000 2.331 203 Q HA -0.006 4.329 4.340 -0.008 0.000 0.203 203 Q C 2.117 178.144 176.000 0.046 0.000 0.944 203 Q CA 0.779 56.658 55.803 0.127 0.000 0.892 203 Q CB 0.088 28.910 28.738 0.140 0.000 0.983 203 Q HN 0.328 nan 8.270 nan 0.000 0.482 204 E N 0.979 121.216 120.200 0.062 0.000 2.016 204 E HA -0.165 4.181 4.350 -0.008 0.000 0.190 204 E C 1.800 178.412 176.600 0.021 0.000 0.985 204 E CA 1.175 57.589 56.400 0.024 0.000 0.802 204 E CB 0.063 29.780 29.700 0.028 0.000 0.762 204 E HN 0.128 nan 8.360 nan 0.000 0.448 205 K N 0.348 120.780 120.400 0.053 0.000 2.147 205 K HA -0.168 4.147 4.320 -0.008 0.000 0.205 205 K C 2.134 178.783 176.600 0.081 0.000 1.049 205 K CA 1.256 57.574 56.287 0.052 0.000 0.936 205 K CB -0.828 31.706 32.500 0.057 0.000 0.722 205 K HN 0.238 nan 8.250 nan 0.000 0.446 206 Y N 0.217 120.489 120.300 -0.046 0.000 2.293 206 Y HA -0.178 4.369 4.550 -0.005 0.000 0.291 206 Y C 1.857 177.700 175.900 -0.096 0.000 1.137 206 Y CA 1.482 59.535 58.100 -0.077 0.000 1.202 206 Y CB 0.177 38.568 38.460 -0.115 0.000 0.990 206 Y HN 0.229 nan 8.280 nan 0.000 0.537 207 E N 0.784 120.866 120.200 -0.197 0.000 2.158 207 E HA -0.168 4.177 4.350 -0.008 0.000 0.191 207 E C 2.012 178.503 176.600 -0.180 0.000 0.982 207 E CA 1.464 57.693 56.400 -0.284 0.000 0.823 207 E CB 0.001 29.591 29.700 -0.183 0.000 0.766 207 E HN 0.622 nan 8.360 nan 0.000 0.468 208 K N -0.672 119.668 120.400 -0.100 0.000 2.186 208 K HA -0.001 4.314 4.320 -0.008 0.000 0.202 208 K C 1.755 178.314 176.600 -0.068 0.000 1.052 208 K CA 1.111 57.357 56.287 -0.069 0.000 0.965 208 K CB -0.036 32.441 32.500 -0.038 0.000 0.746 208 K HN -0.043 nan 8.250 nan 0.000 0.457 209 V N 1.475 121.352 119.914 -0.062 0.000 2.358 209 V HA -0.195 3.920 4.120 -0.008 0.000 0.246 209 V C 2.271 178.308 176.094 -0.095 0.000 1.047 209 V CA 1.252 63.517 62.300 -0.059 0.000 1.035 209 V CB -0.525 31.288 31.823 -0.017 0.000 0.658 209 V HN 0.259 nan 8.190 nan 0.000 0.452 210 L N 0.326 121.460 121.223 -0.147 0.000 2.127 210 L HA -0.194 4.141 4.340 -0.008 0.000 0.211 210 L C 2.437 179.235 176.870 -0.119 0.000 1.089 210 L CA 2.131 56.862 54.840 -0.181 0.000 0.757 210 L CB -0.662 41.186 42.059 -0.352 0.000 0.899 210 L HN 0.494 nan 8.230 nan 0.000 0.434 211 E N -1.348 118.789 120.200 -0.104 0.000 2.076 211 E HA -0.228 4.118 4.350 -0.008 0.000 0.190 211 E C 1.535 178.113 176.600 -0.037 0.000 0.979 211 E CA 1.086 57.447 56.400 -0.065 0.000 0.807 211 E CB -0.005 29.659 29.700 -0.060 0.000 0.761 211 E HN 0.456 nan 8.360 nan 0.000 0.454 212 D N -0.226 120.149 120.400 -0.042 0.000 2.277 212 D HA -0.061 4.574 4.640 -0.008 0.000 0.208 212 D C 1.874 178.165 176.300 -0.015 0.000 0.962 212 D CA 0.288 54.274 54.000 -0.023 0.000 0.865 212 D CB 0.359 41.141 40.800 -0.030 0.000 0.939 212 D HN 0.070 nan 8.370 nan 0.000 0.510 213 V N 0.003 119.887 119.914 -0.051 0.000 2.453 213 V HA -0.037 4.078 4.120 -0.008 0.000 0.247 213 V C 2.459 178.623 176.094 0.117 0.000 1.048 213 V CA 1.724 63.990 62.300 -0.057 0.000 1.049 213 V CB -0.516 31.189 31.823 -0.196 0.000 0.672 213 V HN 0.295 nan 8.190 nan 0.000 0.457 214 G N -0.393 108.445 108.800 0.063 0.000 2.414 214 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.215 214 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.215 214 G C 1.640 176.588 174.900 0.081 0.000 1.188 214 G CA 0.668 45.815 45.100 0.078 0.000 0.783 214 G HN 0.429 nan 8.290 nan 0.000 0.537 215 K N 0.146 120.579 120.400 0.054 0.000 2.152 215 K HA -0.106 4.209 4.320 -0.008 0.000 0.206 215 K C 2.573 179.221 176.600 0.081 0.000 1.048 215 K CA 1.682 57.999 56.287 0.050 0.000 0.933 215 K CB -0.176 32.343 32.500 0.032 0.000 0.721 215 K HN 0.518 nan 8.250 nan 0.000 0.447 216 T N -2.873 111.757 114.554 0.128 0.000 3.107 216 T HA 0.067 4.413 4.350 -0.008 0.000 0.249 216 T C 1.628 176.470 174.700 0.237 0.000 1.096 216 T CA 0.319 62.523 62.100 0.173 0.000 1.012 216 T CB 0.255 69.236 68.868 0.189 0.000 0.977 216 T HN -0.070 nan 8.240 nan 0.000 0.527 217 T N 3.186 117.868 114.554 0.213 0.000 2.708 217 T HA -0.008 4.338 4.350 -0.008 0.000 0.266 217 T C -0.660 174.051 174.700 0.018 0.000 1.037 217 T CA 1.367 63.538 62.100 0.118 0.000 1.146 217 T CB -1.139 67.767 68.868 0.062 0.000 0.865 217 T HN 0.388 nan 8.240 nan 0.000 0.435 218 P HA -0.125 nan 4.420 nan 0.000 0.215 218 P C 1.828 179.130 177.300 0.004 0.000 1.153 218 P CA 1.083 64.172 63.100 -0.018 0.000 0.853 218 P CB -0.192 31.508 31.700 -0.002 0.000 0.788 219 Q N -1.072 118.761 119.800 0.056 0.000 2.167 219 Q HA -0.202 4.133 4.340 -0.008 0.000 0.202 219 Q C 2.138 178.194 176.000 0.093 0.000 0.970 219 Q CA 1.485 57.329 55.803 0.069 0.000 0.855 219 Q CB -1.673 27.117 28.738 0.088 0.000 0.911 219 Q HN 0.352 nan 8.270 nan 0.000 0.438 220 Y N 1.168 121.465 120.300 -0.005 0.000 2.352 220 Y HA 0.019 4.564 4.550 -0.007 0.000 0.292 220 Y C 2.084 177.981 175.900 -0.006 0.000 1.136 220 Y CA 1.073 59.160 58.100 -0.022 0.000 1.227 220 Y CB -0.078 38.310 38.460 -0.120 0.000 0.991 220 Y HN -0.053 nan 8.280 nan 0.000 0.545 221 M N -0.269 119.155 119.600 -0.293 0.000 2.236 221 M HA -0.102 4.373 4.480 -0.008 0.000 0.266 221 M C 1.860 178.139 176.300 -0.036 0.000 1.070 221 M CA 1.547 56.683 55.300 -0.273 0.000 1.137 221 M CB -0.164 32.240 32.600 -0.327 0.000 1.378 221 M HN 0.251 nan 8.290 nan 0.000 0.426 222 E N 0.350 120.529 120.200 -0.035 0.000 2.106 222 E HA -0.113 4.232 4.350 -0.008 0.000 0.192 222 E C 2.113 178.715 176.600 0.005 0.000 0.984 222 E CA 1.161 57.563 56.400 0.003 0.000 0.806 222 E CB -0.260 29.443 29.700 0.004 0.000 0.750 222 E HN 0.595 nan 8.360 nan 0.000 0.458 223 G N 0.799 109.594 108.800 -0.009 0.000 2.408 223 G HA2 -0.201 3.754 3.960 -0.008 0.000 0.217 223 G HA3 -0.201 3.754 3.960 -0.008 0.000 0.217 223 G C 1.508 176.396 174.900 -0.020 0.000 1.150 223 G CA 0.412 45.507 45.100 -0.009 0.000 0.776 223 G HN 0.054 nan 8.290 nan 0.000 0.542 224 M N 0.486 120.080 119.600 -0.010 0.000 2.254 224 M HA 0.087 4.562 4.480 -0.008 0.000 0.265 224 M C 2.256 178.640 176.300 0.139 0.000 1.066 224 M CA 0.691 56.046 55.300 0.092 0.000 1.123 224 M CB -0.683 31.959 32.600 0.069 0.000 1.388 224 M HN 0.163 nan 8.290 nan 0.000 0.425 225 E N 0.419 120.679 120.200 0.099 0.000 2.072 225 E HA -0.142 4.203 4.350 -0.008 0.000 0.191 225 E C 2.087 178.740 176.600 0.088 0.000 0.985 225 E CA 0.923 57.390 56.400 0.112 0.000 0.801 225 E CB -0.109 29.648 29.700 0.095 0.000 0.750 225 E HN 0.524 nan 8.360 nan 0.000 0.452 226 Q N 0.431 120.242 119.800 0.018 0.000 2.030 226 Q HA -0.115 4.220 4.340 -0.008 0.000 0.204 226 Q C 2.495 178.445 176.000 -0.083 0.000 0.986 226 Q CA 1.093 56.881 55.803 -0.026 0.000 0.843 226 Q CB -0.844 27.869 28.738 -0.042 0.000 0.904 226 Q HN 0.173 nan 8.270 nan 0.000 0.420 227 V N 1.081 120.889 119.914 -0.176 0.000 2.261 227 V HA -0.242 3.874 4.120 -0.008 0.000 0.246 227 V C 2.140 178.075 176.094 -0.266 0.000 1.047 227 V CA 1.919 63.987 62.300 -0.386 0.000 1.015 227 V CB -0.809 30.494 31.823 -0.866 0.000 0.642 227 V HN 0.224 nan 8.190 nan 0.000 0.446 228 F N 1.239 121.076 119.950 -0.188 0.000 2.120 228 F HA -0.265 4.257 4.527 -0.008 0.000 0.300 228 F C 2.442 178.240 175.800 -0.004 0.000 1.095 228 F CA 2.279 60.311 58.000 0.054 0.000 1.249 228 F CB -0.043 38.981 39.000 0.041 0.000 0.995 228 F HN 0.189 nan 8.300 nan 0.000 0.480 229 E N 0.464 120.640 120.200 -0.040 0.000 2.106 229 E HA -0.217 4.129 4.350 -0.008 0.000 0.192 229 E C 2.072 178.587 176.600 -0.141 0.000 0.984 229 E CA 1.587 57.921 56.400 -0.110 0.000 0.806 229 E CB -0.333 29.363 29.700 -0.007 0.000 0.750 229 E HN 0.594 nan 8.360 nan 0.000 0.458 230 Q N -0.686 119.043 119.800 -0.119 0.000 2.077 230 Q HA -0.200 4.135 4.340 -0.008 0.000 0.206 230 Q C 2.466 178.414 176.000 -0.086 0.000 0.989 230 Q CA 1.919 57.664 55.803 -0.097 0.000 0.853 230 Q CB -0.415 28.250 28.738 -0.122 0.000 0.907 230 Q HN 0.384 nan 8.270 nan 0.000 0.418 231 C N 0.542 119.756 119.300 -0.144 0.000 2.429 231 C HA -0.110 4.346 4.460 -0.008 0.000 0.277 231 C C 2.619 177.540 174.990 -0.115 0.000 1.262 231 C CA 0.408 59.368 59.018 -0.097 0.000 1.733 231 C CB -0.716 26.984 27.740 -0.067 0.000 2.010 231 C HN 0.514 nan 8.230 nan 0.000 0.483 232 Q N 0.546 120.156 119.800 -0.317 0.000 2.096 232 Q HA -0.210 4.125 4.340 -0.008 0.000 0.204 232 Q C 2.122 178.072 176.000 -0.084 0.000 0.982 232 Q CA 1.595 57.241 55.803 -0.261 0.000 0.850 232 Q CB -0.522 28.014 28.738 -0.337 0.000 0.901 232 Q HN 0.736 nan 8.270 nan 0.000 0.422 233 Q N -0.867 118.904 119.800 -0.049 0.000 2.119 233 Q HA -0.099 4.236 4.340 -0.008 0.000 0.201 233 Q C 1.854 177.881 176.000 0.046 0.000 0.972 233 Q CA 0.859 56.661 55.803 -0.002 0.000 0.847 233 Q CB -0.111 28.628 28.738 0.001 0.000 0.903 233 Q HN 0.285 nan 8.270 nan 0.000 0.433 234 F N 1.575 121.486 119.950 -0.065 0.000 2.113 234 F HA -0.223 4.299 4.527 -0.008 0.000 0.297 234 F C 2.282 178.085 175.800 0.005 0.000 1.103 234 F CA 1.712 59.684 58.000 -0.047 0.000 1.248 234 F CB 0.077 39.033 39.000 -0.073 0.000 0.999 234 F HN 0.005 nan 8.300 nan 0.000 0.475 235 E N 0.745 121.033 120.200 0.147 0.000 2.118 235 E HA -0.277 4.069 4.350 -0.008 0.000 0.195 235 E C 2.104 178.700 176.600 -0.007 0.000 0.992 235 E CA 1.851 58.296 56.400 0.075 0.000 0.804 235 E CB -0.468 29.285 29.700 0.088 0.000 0.741 235 E HN 0.621 nan 8.360 nan 0.000 0.458 236 E N 0.135 120.325 120.200 -0.016 0.000 2.051 236 E HA -0.242 4.104 4.350 -0.008 0.000 0.192 236 E C 1.906 178.489 176.600 -0.029 0.000 0.991 236 E CA 1.366 57.753 56.400 -0.022 0.000 0.799 236 E CB -0.013 29.676 29.700 -0.019 0.000 0.748 236 E HN 0.198 nan 8.360 nan 0.000 0.449 237 K N 0.183 120.558 120.400 -0.041 0.000 2.063 237 K HA -0.184 4.131 4.320 -0.008 0.000 0.208 237 K C 2.402 179.013 176.600 0.019 0.000 1.048 237 K CA 1.188 57.475 56.287 0.000 0.000 0.928 237 K CB -0.189 32.302 32.500 -0.015 0.000 0.713 237 K HN 0.043 nan 8.250 nan 0.000 0.442 238 R N 1.042 121.528 120.500 -0.023 0.000 2.081 238 R HA -0.094 4.241 4.340 -0.008 0.000 0.235 238 R C 2.256 178.481 176.300 -0.125 0.000 1.131 238 R CA 1.125 57.158 56.100 -0.111 0.000 0.960 238 R CB -0.161 30.146 30.300 0.012 0.000 0.856 238 R HN 0.179 nan 8.270 nan 0.000 0.436 239 L N -0.191 120.994 121.223 -0.065 0.000 2.027 239 L HA -0.148 4.187 4.340 -0.008 0.000 0.206 239 L C 2.432 179.251 176.870 -0.085 0.000 1.074 239 L CA 0.936 55.737 54.840 -0.065 0.000 0.745 239 L CB -0.422 41.615 42.059 -0.037 0.000 0.898 239 L HN 0.053 nan 8.230 nan 0.000 0.433 240 V N -0.242 119.637 119.914 -0.059 0.000 2.407 240 V HA -0.326 3.790 4.120 -0.008 0.000 0.248 240 V C 2.205 178.245 176.094 -0.090 0.000 1.055 240 V CA 2.041 64.306 62.300 -0.058 0.000 1.049 240 V CB -0.598 31.213 31.823 -0.020 0.000 0.662 240 V HN 0.392 nan 8.190 nan 0.000 0.455 241 F N 0.117 119.900 119.950 -0.279 0.000 2.163 241 F HA -0.072 4.450 4.527 -0.008 0.000 0.297 241 F C 1.971 177.532 175.800 -0.399 0.000 1.094 241 F CA 1.531 59.289 58.000 -0.404 0.000 1.290 241 F CB -0.064 38.465 39.000 -0.785 0.000 1.017 241 F HN 0.022 nan 8.300 nan 0.000 0.483 242 L N 0.401 121.349 121.223 -0.459 0.000 2.217 242 L HA -0.130 4.205 4.340 -0.008 0.000 0.211 242 L C 2.455 179.109 176.870 -0.361 0.000 1.107 242 L CA 1.177 55.733 54.840 -0.472 0.000 0.783 242 L CB -0.691 41.218 42.059 -0.250 0.000 0.919 242 L HN 0.156 nan 8.230 nan 0.000 0.442 243 K N 0.843 121.082 120.400 -0.268 0.000 2.057 243 K HA -0.245 4.070 4.320 -0.008 0.000 0.206 243 K C 2.042 178.498 176.600 -0.239 0.000 1.050 243 K CA 1.557 57.720 56.287 -0.205 0.000 0.935 243 K CB 0.059 32.474 32.500 -0.142 0.000 0.715 243 K HN 0.257 nan 8.250 nan 0.000 0.439 244 E N 0.118 120.143 120.200 -0.293 0.000 2.058 244 E HA -0.180 4.166 4.350 -0.008 0.000 0.194 244 E C 1.823 178.213 176.600 -0.351 0.000 0.997 244 E CA 1.540 57.765 56.400 -0.292 0.000 0.801 244 E CB 0.056 29.585 29.700 -0.285 0.000 0.746 244 E HN 0.146 nan 8.360 nan 0.000 0.450 245 V N 0.966 120.567 119.914 -0.522 0.000 2.343 245 V HA -0.257 3.858 4.120 -0.008 0.000 0.247 245 V C 2.433 178.351 176.094 -0.294 0.000 1.051 245 V CA 1.296 63.325 62.300 -0.451 0.000 1.036 245 V CB -0.484 30.990 31.823 -0.580 0.000 0.654 245 V HN 0.315 nan 8.190 nan 0.000 0.451 246 L N -0.969 120.094 121.223 -0.266 0.000 2.042 246 L HA -0.170 4.165 4.340 -0.008 0.000 0.210 246 L C 2.221 178.983 176.870 -0.180 0.000 1.076 246 L CA 1.772 56.497 54.840 -0.192 0.000 0.749 246 L CB -1.005 40.955 42.059 -0.164 0.000 0.893 246 L HN 0.218 nan 8.230 nan 0.000 0.432 247 L N -0.750 120.361 121.223 -0.188 0.000 2.017 247 L HA -0.218 4.117 4.340 -0.008 0.000 0.208 247 L C 2.275 179.006 176.870 -0.231 0.000 1.073 247 L CA 1.548 56.281 54.840 -0.177 0.000 0.745 247 L CB -1.130 40.835 42.059 -0.156 0.000 0.894 247 L HN 0.278 nan 8.230 nan 0.000 0.432 248 D N -0.351 119.889 120.400 -0.268 0.000 2.106 248 D HA -0.223 4.412 4.640 -0.008 0.000 0.191 248 D C 2.370 178.351 176.300 -0.531 0.000 0.997 248 D CA 1.494 55.259 54.000 -0.392 0.000 0.834 248 D CB -0.182 40.447 40.800 -0.285 0.000 0.956 248 D HN 0.304 nan 8.370 nan 0.000 0.448 249 I N 0.780 121.174 120.570 -0.294 0.000 2.208 249 I HA -0.262 3.904 4.170 -0.008 0.000 0.245 249 I C 2.499 178.513 176.117 -0.172 0.000 1.097 249 I CA 1.059 62.251 61.300 -0.179 0.000 1.363 249 I CB -0.226 37.714 38.000 -0.100 0.000 1.051 249 I HN 0.006 nan 8.210 nan 0.000 0.413 250 K N 1.402 121.696 120.400 -0.177 0.000 2.026 250 K HA -0.184 4.131 4.320 -0.008 0.000 0.208 250 K C 2.276 178.797 176.600 -0.132 0.000 1.048 250 K CA 1.462 57.671 56.287 -0.130 0.000 0.929 250 K CB -0.044 32.384 32.500 -0.120 0.000 0.713 250 K HN 0.270 nan 8.250 nan 0.000 0.439 251 R N -0.687 119.694 120.500 -0.197 0.000 2.115 251 R HA -0.101 4.235 4.340 -0.008 0.000 0.230 251 R C 2.149 178.413 176.300 -0.061 0.000 1.111 251 R CA 1.537 57.547 56.100 -0.151 0.000 0.976 251 R CB -0.337 29.852 30.300 -0.185 0.000 0.870 251 R HN 0.525 nan 8.270 nan 0.000 0.445 252 H N -0.060 118.974 119.070 -0.061 0.000 2.428 252 H HA 0.025 4.577 4.556 -0.008 0.000 0.296 252 H C 1.978 177.257 175.328 -0.081 0.000 1.062 252 H CA 0.533 56.544 56.048 -0.063 0.000 1.350 252 H CB 0.203 29.933 29.762 -0.053 0.000 1.403 252 H HN 0.075 nan 8.280 nan 0.000 0.533 253 L N 0.509 121.746 121.223 0.024 0.000 2.313 253 L HA -0.054 4.281 4.340 -0.008 0.000 0.214 253 L C 0.875 177.698 176.870 -0.077 0.000 1.119 253 L CA 0.056 54.876 54.840 -0.034 0.000 0.809 253 L CB -0.056 41.981 42.059 -0.037 0.000 0.933 253 L HN 0.211 nan 8.230 nan 0.000 0.449 254 N N 1.122 119.781 118.700 -0.068 0.000 2.671 254 N HA 0.030 4.765 4.740 -0.008 0.000 0.274 254 N C 0.908 176.353 175.510 -0.108 0.000 1.188 254 N CA 0.225 53.225 53.050 -0.084 0.000 1.065 254 N CB 0.306 38.755 38.487 -0.063 0.000 1.415 254 N HN 0.200 nan 8.380 nan 0.000 0.511 255 L N 1.434 122.542 121.223 -0.191 0.000 2.201 255 L HA -0.078 4.258 4.340 -0.008 0.000 0.212 255 L C 2.102 178.844 176.870 -0.213 0.000 1.105 255 L CA 0.846 55.516 54.840 -0.284 0.000 0.775 255 L CB -0.306 41.408 42.059 -0.575 0.000 0.913 255 L HN 0.496 nan 8.230 nan 0.000 0.440 256 A N -0.141 122.593 122.820 -0.144 0.000 2.070 256 A HA -0.200 4.115 4.320 -0.008 0.000 0.220 256 A C 2.083 179.673 177.584 0.010 0.000 1.159 256 A CA 1.308 53.334 52.037 -0.018 0.000 0.656 256 A CB -0.281 18.709 19.000 -0.016 0.000 0.800 256 A HN 0.462 nan 8.150 nan 0.000 0.453 257 E N 0.688 120.878 120.200 -0.017 0.000 2.001 257 E HA -0.174 4.171 4.350 -0.008 0.000 0.195 257 E C 0.766 177.381 176.600 0.025 0.000 1.002 257 E CA 0.939 57.339 56.400 -0.001 0.000 0.819 257 E CB -0.332 29.362 29.700 -0.010 0.000 0.769 257 E HN 0.936 nan 8.360 nan 0.000 0.454 258 N N 0.145 118.865 118.700 0.034 0.000 2.492 258 N HA -0.028 4.708 4.740 -0.008 0.000 0.260 258 N C 0.604 176.166 175.510 0.087 0.000 1.215 258 N CA 0.480 53.566 53.050 0.061 0.000 0.923 258 N CB 1.316 39.840 38.487 0.061 0.000 1.092 258 N HN -0.100 nan 8.380 nan 0.000 0.448 259 S N 1.003 116.749 115.700 0.076 0.000 2.447 259 S HA -0.155 4.310 4.470 -0.008 0.000 0.233 259 S C 1.733 176.398 174.600 0.108 0.000 1.006 259 S CA 0.598 58.812 58.200 0.024 0.000 0.957 259 S CB -0.428 62.844 63.200 0.121 0.000 0.773 259 S HN 0.599 nan 8.310 nan 0.000 0.507 260 S N 0.559 116.380 115.700 0.202 0.000 2.382 260 S HA -0.053 4.412 4.470 -0.008 0.000 0.228 260 S C 1.438 176.161 174.600 0.206 0.000 1.027 260 S CA 1.026 59.362 58.200 0.226 0.000 0.991 260 S CB -0.540 62.753 63.200 0.155 0.000 0.823 260 S HN 0.729 nan 8.310 nan 0.000 0.469 261 Y N 1.168 121.509 120.300 0.068 0.000 2.181 261 Y HA -0.103 4.442 4.550 -0.008 0.000 0.288 261 Y C 2.472 178.450 175.900 0.129 0.000 1.146 261 Y CA 1.899 60.059 58.100 0.100 0.000 1.164 261 Y CB -0.192 38.322 38.460 0.090 0.000 0.982 261 Y HN 0.223 nan 8.280 nan 0.000 0.515 262 M N -0.625 118.996 119.600 0.035 0.000 2.159 262 M HA -0.253 4.222 4.480 -0.008 0.000 0.263 262 M C 1.560 177.782 176.300 -0.129 0.000 1.063 262 M CA 1.874 57.113 55.300 -0.101 0.000 1.110 262 M CB -0.677 31.811 32.600 -0.187 0.000 1.374 262 M HN 0.415 nan 8.290 nan 0.000 0.411 263 H N -0.496 118.589 119.070 0.024 0.000 2.462 263 H HA -0.008 4.543 4.556 -0.008 0.000 0.292 263 H C 2.343 177.634 175.328 -0.062 0.000 1.049 263 H CA 1.364 57.410 56.048 -0.004 0.000 1.334 263 H CB -0.576 29.188 29.762 0.003 0.000 1.404 263 H HN 0.277 nan 8.280 nan 0.000 0.544 264 V N 0.785 120.680 119.914 -0.032 0.000 2.282 264 V HA -0.293 3.822 4.120 -0.008 0.000 0.249 264 V C 1.919 177.785 176.094 -0.381 0.000 1.057 264 V CA 1.822 63.972 62.300 -0.249 0.000 1.032 264 V CB -0.702 30.863 31.823 -0.429 0.000 0.645 264 V HN 0.369 nan 8.190 nan 0.000 0.447 265 Y N -0.460 119.774 120.300 -0.110 0.000 2.475 265 Y HA 0.004 4.549 4.550 -0.008 0.000 0.289 265 Y C 2.568 178.444 175.900 -0.041 0.000 1.121 265 Y CA 1.110 59.155 58.100 -0.091 0.000 1.257 265 Y CB -0.325 38.045 38.460 -0.150 0.000 1.026 265 Y HN 0.079 nan 8.280 nan 0.000 0.555 266 R N 1.047 121.596 120.500 0.083 0.000 2.081 266 R HA -0.185 4.150 4.340 -0.008 0.000 0.235 266 R C 1.768 178.097 176.300 0.049 0.000 1.131 266 R CA 1.795 57.939 56.100 0.073 0.000 0.960 266 R CB -0.196 30.167 30.300 0.105 0.000 0.856 266 R HN 0.387 nan 8.270 nan 0.000 0.436 267 E N 0.649 120.865 120.200 0.027 0.000 2.077 267 E HA -0.207 4.139 4.350 -0.008 0.000 0.193 267 E C 2.099 178.696 176.600 -0.005 0.000 0.989 267 E CA 1.145 57.547 56.400 0.002 0.000 0.800 267 E CB -0.092 29.594 29.700 -0.022 0.000 0.746 267 E HN 0.356 nan 8.360 nan 0.000 0.452 268 L N 0.949 122.159 121.223 -0.022 0.000 2.017 268 L HA -0.219 4.116 4.340 -0.008 0.000 0.208 268 L C 2.550 179.440 176.870 0.033 0.000 1.073 268 L CA 1.624 56.462 54.840 -0.003 0.000 0.745 268 L CB -0.272 41.778 42.059 -0.015 0.000 0.894 268 L HN 0.182 nan 8.230 nan 0.000 0.432 269 E N -0.900 119.329 120.200 0.047 0.000 2.110 269 E HA -0.276 4.069 4.350 -0.008 0.000 0.193 269 E C 2.127 178.746 176.600 0.031 0.000 0.988 269 E CA 1.103 57.530 56.400 0.045 0.000 0.804 269 E CB 0.116 29.845 29.700 0.049 0.000 0.745 269 E HN 0.438 nan 8.360 nan 0.000 0.458 270 Q N 0.026 119.842 119.800 0.027 0.000 2.123 270 Q HA -0.064 4.271 4.340 -0.008 0.000 0.199 270 Q C 2.103 178.114 176.000 0.018 0.000 0.966 270 Q CA 1.308 57.123 55.803 0.021 0.000 0.845 270 Q CB -0.381 28.369 28.738 0.019 0.000 0.907 270 Q HN 0.399 nan 8.270 nan 0.000 0.439 271 A N 1.022 123.853 122.820 0.018 0.000 1.865 271 A HA -0.193 4.123 4.320 -0.008 0.000 0.217 271 A C 2.178 179.777 177.584 0.025 0.000 1.191 271 A CA 1.530 53.578 52.037 0.018 0.000 0.623 271 A CB -0.827 18.183 19.000 0.017 0.000 0.826 271 A HN 0.352 nan 8.150 nan 0.000 0.444 272 I N -0.976 119.612 120.570 0.030 0.000 2.208 272 I HA -0.267 3.898 4.170 -0.008 0.000 0.245 272 I C 2.557 178.687 176.117 0.021 0.000 1.097 272 I CA 1.476 62.794 61.300 0.030 0.000 1.363 272 I CB -0.369 37.650 38.000 0.031 0.000 1.051 272 I HN 0.250 nan 8.210 nan 0.000 0.413 273 R N 0.779 121.291 120.500 0.020 0.000 2.316 273 R HA -0.023 4.312 4.340 -0.008 0.000 0.202 273 R C 2.143 178.452 176.300 0.016 0.000 1.029 273 R CA 0.812 56.922 56.100 0.016 0.000 1.018 273 R CB -0.330 29.980 30.300 0.016 0.000 0.888 273 R HN 0.447 nan 8.270 nan 0.000 0.471 274 G N 0.602 109.412 108.800 0.017 0.000 2.712 274 G HA2 0.002 3.957 3.960 -0.008 0.000 0.212 274 G HA3 0.002 3.957 3.960 -0.008 0.000 0.212 274 G C 0.409 175.319 174.900 0.017 0.000 1.142 274 G CA 0.076 45.185 45.100 0.015 0.000 0.789 274 G HN 0.278 nan 8.290 nan 0.000 0.535 275 A N 0.987 123.819 122.820 0.020 0.000 2.438 275 A HA 0.451 4.766 4.320 -0.008 0.000 0.280 275 A C -0.655 176.943 177.584 0.024 0.000 1.160 275 A CA -0.199 51.851 52.037 0.023 0.000 0.821 275 A CB 0.184 19.198 19.000 0.023 0.000 1.101 275 A HN 0.177 nan 8.150 nan 0.000 0.515 276 D N 2.592 123.009 120.400 0.028 0.000 2.303 276 D HA 0.582 5.218 4.640 -0.008 0.000 0.236 276 D C 0.830 177.158 176.300 0.046 0.000 1.068 276 D CA 0.209 54.228 54.000 0.033 0.000 0.830 276 D CB 1.567 42.387 40.800 0.032 0.000 1.109 276 D HN 0.359 nan 8.370 nan 0.000 0.496 277 A N 3.861 126.708 122.820 0.045 0.000 1.854 277 A HA -0.152 4.163 4.320 -0.008 0.000 0.214 277 A C 1.927 179.553 177.584 0.069 0.000 1.192 277 A CA 0.984 53.055 52.037 0.057 0.000 0.611 277 A CB -0.444 18.581 19.000 0.042 0.000 0.832 277 A HN 0.639 nan 8.150 nan 0.000 0.442 278 Q N -0.249 119.587 119.800 0.059 0.000 2.045 278 Q HA -0.264 4.072 4.340 -0.008 0.000 0.206 278 Q C 2.014 178.064 176.000 0.085 0.000 0.991 278 Q CA 1.972 57.815 55.803 0.066 0.000 0.851 278 Q CB -0.682 28.087 28.738 0.052 0.000 0.911 278 Q HN 0.871 nan 8.270 nan 0.000 0.418 279 E N 0.514 120.761 120.200 0.078 0.000 2.086 279 E HA -0.237 4.108 4.350 -0.008 0.000 0.200 279 E C 1.378 178.057 176.600 0.133 0.000 1.012 279 E CA 1.533 57.989 56.400 0.094 0.000 0.812 279 E CB 0.078 29.818 29.700 0.066 0.000 0.743 279 E HN 0.252 nan 8.360 nan 0.000 0.453 280 D N 0.337 120.807 120.400 0.116 0.000 2.123 280 D HA -0.156 4.479 4.640 -0.008 0.000 0.196 280 D C 2.108 178.529 176.300 0.201 0.000 0.992 280 D CA 0.873 54.959 54.000 0.143 0.000 0.833 280 D CB -0.241 40.652 40.800 0.156 0.000 0.954 280 D HN 0.268 nan 8.370 nan 0.000 0.455 281 L N 0.157 121.478 121.223 0.163 0.000 2.093 281 L HA -0.079 4.256 4.340 -0.008 0.000 0.208 281 L C 2.566 179.552 176.870 0.193 0.000 1.085 281 L CA 0.900 55.840 54.840 0.167 0.000 0.755 281 L CB -0.171 41.958 42.059 0.116 0.000 0.904 281 L HN -0.039 nan 8.230 nan 0.000 0.435 282 R N -0.942 119.659 120.500 0.168 0.000 2.075 282 R HA -0.206 4.129 4.340 -0.008 0.000 0.232 282 R C 2.119 178.514 176.300 0.159 0.000 1.126 282 R CA 1.804 57.987 56.100 0.138 0.000 0.963 282 R CB -0.540 29.828 30.300 0.113 0.000 0.858 282 R HN 0.402 nan 8.270 nan 0.000 0.435 283 W N 0.941 122.260 121.300 0.032 0.000 2.350 283 W HA -0.220 4.436 4.660 -0.008 0.000 0.289 283 W C 1.745 178.275 176.519 0.019 0.000 1.215 283 W CA 1.259 58.611 57.345 0.011 0.000 1.236 283 W CB -0.350 29.107 29.460 -0.007 0.000 1.130 283 W HN 0.012 nan 8.180 nan 0.000 0.541 284 F N 1.052 120.997 119.950 -0.009 0.000 2.146 284 F HA -0.113 4.409 4.527 -0.008 0.000 0.298 284 F C 2.848 178.489 175.800 -0.266 0.000 1.096 284 F CA 2.242 60.102 58.000 -0.234 0.000 1.275 284 F CB -0.587 38.395 39.000 -0.030 0.000 1.008 284 F HN -0.230 nan 8.300 nan 0.000 0.480 285 R N -0.085 120.358 120.500 -0.094 0.000 2.073 285 R HA -0.154 4.182 4.340 -0.008 0.000 0.234 285 R C 2.226 178.375 176.300 -0.252 0.000 1.134 285 R CA 1.915 57.921 56.100 -0.157 0.000 0.952 285 R CB -0.624 29.664 30.300 -0.021 0.000 0.850 285 R HN 0.217 nan 8.270 nan 0.000 0.433 286 S N -0.515 115.039 115.700 -0.243 0.000 2.399 286 S HA -0.103 4.362 4.470 -0.008 0.000 0.231 286 S C 1.639 176.019 174.600 -0.367 0.000 1.022 286 S CA 1.786 59.836 58.200 -0.250 0.000 0.983 286 S CB 0.005 63.087 63.200 -0.198 0.000 0.803 286 S HN 0.710 nan 8.310 nan 0.000 0.480 287 T N -3.060 111.138 114.554 -0.594 0.000 3.010 287 T HA 0.334 4.680 4.350 -0.008 0.000 0.257 287 T C 0.895 175.229 174.700 -0.610 0.000 1.020 287 T CA 0.137 61.853 62.100 -0.640 0.000 0.938 287 T CB 0.450 68.728 68.868 -0.983 0.000 1.049 287 T HN 0.188 nan 8.240 nan 0.000 0.522 288 S N -0.470 114.807 115.700 -0.706 0.000 2.760 288 S HA 0.470 4.935 4.470 -0.008 0.000 0.263 288 S C 0.767 175.005 174.600 -0.603 0.000 1.007 288 S CA -0.325 57.445 58.200 -0.716 0.000 1.358 288 S CB 0.924 63.439 63.200 -1.142 0.000 1.228 288 S HN 0.749 nan 8.310 nan 0.000 0.684 289 G N 1.854 110.363 108.800 -0.485 0.000 3.108 289 G HA2 0.557 4.512 3.960 -0.008 0.000 0.268 289 G HA3 0.557 4.512 3.960 -0.008 0.000 0.268 289 G C -2.460 172.345 174.900 -0.159 0.000 1.361 289 G CA -1.624 43.310 45.100 -0.277 0.000 1.047 289 G HN -0.120 nan 8.290 nan 0.000 0.540 290 P HA -0.077 nan 4.420 nan 0.000 0.219 290 P C 1.768 179.054 177.300 -0.022 0.000 1.144 290 P CA 1.621 64.708 63.100 -0.022 0.000 0.806 290 P CB 0.096 31.803 31.700 0.012 0.000 0.771 291 G N -1.762 107.001 108.800 -0.062 0.000 2.776 291 G HA2 -0.063 3.892 3.960 -0.008 0.000 0.209 291 G HA3 -0.063 3.892 3.960 -0.008 0.000 0.209 291 G C 0.558 175.414 174.900 -0.074 0.000 1.145 291 G CA -0.055 45.011 45.100 -0.056 0.000 0.791 291 G HN 0.243 nan 8.290 nan 0.000 0.530 292 M N 1.350 120.888 119.600 -0.103 0.000 2.228 292 M HA 0.212 4.687 4.480 -0.008 0.000 0.351 292 M C -2.025 174.235 176.300 -0.067 0.000 1.233 292 M CA -1.467 53.764 55.300 -0.115 0.000 1.129 292 M CB 0.649 33.156 32.600 -0.157 0.000 1.604 292 M HN -0.155 nan 8.290 nan 0.000 0.457 293 P HA 0.210 nan 4.420 nan 0.000 0.268 293 P C -1.028 176.226 177.300 -0.076 0.000 1.208 293 P CA -0.125 62.957 63.100 -0.029 0.000 0.777 293 P CB 0.513 32.193 31.700 -0.034 0.000 0.875 294 M N 1.908 121.471 119.600 -0.062 0.000 2.307 294 M HA 0.299 4.774 4.480 -0.008 0.000 0.279 294 M C -2.009 174.167 176.300 -0.208 0.000 1.080 294 M CA -0.661 54.481 55.300 -0.262 0.000 0.964 294 M CB 1.253 33.527 32.600 -0.543 0.000 1.825 294 M HN 0.220 nan 8.290 nan 0.000 0.489 295 N N 3.169 121.745 118.700 -0.207 0.000 2.419 295 N HA 0.560 5.295 4.740 -0.008 0.000 0.264 295 N C -1.722 173.694 175.510 -0.157 0.000 1.031 295 N CA -0.351 52.665 53.050 -0.057 0.000 0.951 295 N CB 0.384 38.858 38.487 -0.022 0.000 1.101 295 N HN 0.621 nan 8.380 nan 0.000 0.488 296 W N 1.406 122.701 121.300 -0.008 0.000 2.332 296 W HA 0.461 5.116 4.660 -0.008 0.000 0.351 296 W C -1.623 174.896 176.519 0.001 0.000 1.195 296 W CA -1.784 55.558 57.345 -0.006 0.000 1.334 296 W CB -0.358 29.100 29.460 -0.004 0.000 1.206 296 W HN 0.406 nan 8.180 nan 0.000 0.637 297 P HA -0.062 nan 4.420 nan 0.000 0.264 297 P C -0.798 176.585 177.300 0.139 0.000 1.173 297 P CA 0.495 63.676 63.100 0.135 0.000 0.761 297 P CB 0.289 32.068 31.700 0.131 0.000 0.794 298 Q N 0.716 120.578 119.800 0.103 0.000 2.685 298 Q HA 0.493 4.829 4.340 -0.008 0.000 0.301 298 Q C -1.083 174.998 176.000 0.135 0.000 0.924 298 Q CA -0.999 54.880 55.803 0.128 0.000 0.755 298 Q CB 0.678 29.489 28.738 0.122 0.000 1.470 298 Q HN 0.229 nan 8.270 nan 0.000 0.434 299 F N 0.677 120.641 119.950 0.023 0.000 2.485 299 F HA 0.382 4.904 4.527 -0.008 0.000 0.327 299 F C 0.197 176.005 175.800 0.013 0.000 1.203 299 F CA 0.948 58.958 58.000 0.016 0.000 1.295 299 F CB 0.917 39.924 39.000 0.012 0.000 1.191 299 F HN 0.771 nan 8.300 nan 0.000 0.588 300 E N 1.854 121.831 120.200 -0.371 0.000 2.401 300 E HA 0.326 4.671 4.350 -0.008 0.000 0.280 300 E C -1.780 174.674 176.600 -0.245 0.000 1.039 300 E CA -0.637 55.660 56.400 -0.172 0.000 0.814 300 E CB 1.673 31.293 29.700 -0.134 0.000 1.275 300 E HN 0.695 nan 8.360 nan 0.000 0.448 301 E N 0.000 120.154 120.200 -0.077 0.000 2.725 301 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 301 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 301 E CB 0.000 29.727 29.700 0.044 0.000 0.812 301 E HN 0.000 nan 8.360 nan 0.000 0.440