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 1wzd_1_A DATA FIRST_RESID 7 DATA SEQUENCE GLAVELKQST AQAHEKAEHS TFMSDLLKGR LGVAEFTRLQ EQAWLFYTAL DATA SEQUENCE EQAVDAVRAS GFAESLLDPA LNRAEVLARD LDKLNGSSEW RSRITASPAV DATA SEQUENCE IDYVNRLEEI RDNVDGPALV AHHYVRYLGD LSGGQVIARM MQRHYGVDPE DATA SEQUENCE ALGFYHFEGI AKLKVYKDEY REKLNNLELS DEQREHLLKE ATDAFVFNHQ DATA SEQUENCE VFADLGKGL 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 7 G C 0.000 174.897 174.900 -0.004 0.000 0.946 7 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 8 L N 2.947 124.162 121.223 -0.015 0.000 2.083 8 L HA 0.110 4.455 4.340 0.008 0.000 0.209 8 L C 2.815 179.662 176.870 -0.039 0.000 1.083 8 L CA 3.447 58.270 54.840 -0.030 0.000 0.752 8 L CB -0.459 41.576 42.059 -0.040 0.000 0.899 8 L HN 0.824 nan 8.230 nan 0.000 0.433 9 A N -1.082 121.731 122.820 -0.012 0.000 1.883 9 A HA -0.183 4.142 4.320 0.008 0.000 0.217 9 A C 2.273 179.881 177.584 0.040 0.000 1.186 9 A CA 2.248 54.299 52.037 0.023 0.000 0.624 9 A CB -1.195 17.853 19.000 0.080 0.000 0.822 9 A HN 0.303 nan 8.150 nan 0.000 0.444 10 V N -0.079 119.858 119.914 0.038 0.000 2.343 10 V HA -0.269 3.856 4.120 0.008 0.000 0.247 10 V C 2.539 178.652 176.094 0.032 0.000 1.051 10 V CA 2.358 64.685 62.300 0.045 0.000 1.036 10 V CB -0.718 31.126 31.823 0.035 0.000 0.654 10 V HN 0.779 nan 8.190 nan 0.000 0.451 11 E N -0.164 120.042 120.200 0.009 0.000 2.110 11 E HA -0.204 4.151 4.350 0.008 0.000 0.193 11 E C 2.282 178.880 176.600 -0.004 0.000 0.988 11 E CA 1.117 57.519 56.400 0.003 0.000 0.804 11 E CB -0.105 29.592 29.700 -0.005 0.000 0.745 11 E HN 0.542 nan 8.360 nan 0.000 0.458 12 L N 0.761 121.956 121.223 -0.047 0.000 2.012 12 L HA -0.229 4.116 4.340 0.008 0.000 0.210 12 L C 2.763 179.663 176.870 0.050 0.000 1.073 12 L CA 1.615 56.395 54.840 -0.101 0.000 0.748 12 L CB -0.305 41.508 42.059 -0.411 0.000 0.891 12 L HN 0.120 nan 8.230 nan 0.000 0.431 13 K N -0.487 119.984 120.400 0.118 0.000 2.057 13 K HA -0.230 4.095 4.320 0.008 0.000 0.207 13 K C 2.111 178.788 176.600 0.128 0.000 1.049 13 K CA 1.515 57.929 56.287 0.211 0.000 0.931 13 K CB 0.046 32.666 32.500 0.200 0.000 0.714 13 K HN 0.364 nan 8.250 nan 0.000 0.440 14 Q N -0.565 119.281 119.800 0.076 0.000 2.083 14 Q HA -0.095 4.249 4.340 0.008 0.000 0.198 14 Q C 2.209 178.232 176.000 0.038 0.000 0.969 14 Q CA 1.508 57.339 55.803 0.046 0.000 0.838 14 Q CB -0.028 28.730 28.738 0.032 0.000 0.900 14 Q HN 0.209 nan 8.270 nan 0.000 0.436 15 S N 0.120 115.845 115.700 0.040 0.000 2.402 15 S HA -0.112 4.363 4.470 0.008 0.000 0.229 15 S C 1.907 176.534 174.600 0.046 0.000 1.021 15 S CA 1.599 59.819 58.200 0.034 0.000 0.974 15 S CB -0.173 63.042 63.200 0.025 0.000 0.800 15 S HN 0.604 nan 8.310 nan 0.000 0.484 16 T N -1.481 113.121 114.554 0.080 0.000 3.086 16 T HA 0.513 4.868 4.350 0.008 0.000 0.250 16 T C 1.674 176.343 174.700 -0.052 0.000 1.074 16 T CA 0.591 62.740 62.100 0.082 0.000 0.988 16 T CB 0.046 69.090 68.868 0.292 0.000 0.988 16 T HN 0.308 nan 8.240 nan 0.000 0.530 17 A N 1.965 124.773 122.820 -0.020 0.000 1.892 17 A HA -0.229 4.096 4.320 0.008 0.000 0.218 17 A C 2.423 179.943 177.584 -0.107 0.000 1.188 17 A CA 2.036 54.036 52.037 -0.062 0.000 0.631 17 A CB -0.971 18.011 19.000 -0.031 0.000 0.822 17 A HN 0.624 nan 8.150 nan 0.000 0.447 18 Q N -0.801 118.959 119.800 -0.067 0.000 1.993 18 Q HA -0.119 4.226 4.340 0.008 0.000 0.202 18 Q C 2.259 178.218 176.000 -0.069 0.000 0.984 18 Q CA 1.768 57.539 55.803 -0.053 0.000 0.837 18 Q CB -0.370 28.356 28.738 -0.020 0.000 0.902 18 Q HN 0.594 nan 8.270 nan 0.000 0.423 19 A N -0.064 122.715 122.820 -0.068 0.000 1.933 19 A HA -0.246 4.078 4.320 0.008 0.000 0.218 19 A C 1.863 179.344 177.584 -0.171 0.000 1.175 19 A CA 1.743 53.755 52.037 -0.042 0.000 0.628 19 A CB -1.045 17.978 19.000 0.037 0.000 0.814 19 A HN 0.715 nan 8.150 nan 0.000 0.444 20 H N -0.996 117.669 119.070 -0.674 0.000 2.293 20 H HA -0.159 4.401 4.556 0.008 0.000 0.300 20 H C 2.283 177.325 175.328 -0.476 0.000 1.082 20 H CA 1.340 56.776 56.048 -1.019 0.000 1.308 20 H CB 0.037 29.075 29.762 -1.206 0.000 1.375 20 H HN 0.509 nan 8.280 nan 0.000 0.495 21 E N 1.303 121.314 120.200 -0.314 0.000 2.058 21 E HA -0.206 4.149 4.350 0.008 0.000 0.194 21 E C 2.048 178.477 176.600 -0.286 0.000 0.997 21 E CA 1.439 57.611 56.400 -0.380 0.000 0.801 21 E CB -0.056 29.518 29.700 -0.210 0.000 0.746 21 E HN 0.506 nan 8.360 nan 0.000 0.450 22 K N -0.070 120.245 120.400 -0.143 0.000 2.057 22 K HA -0.077 4.247 4.320 0.008 0.000 0.207 22 K C 2.220 178.562 176.600 -0.430 0.000 1.049 22 K CA 1.144 57.355 56.287 -0.127 0.000 0.931 22 K CB -0.155 32.382 32.500 0.062 0.000 0.714 22 K HN 0.135 nan 8.250 nan 0.000 0.440 23 A N 1.331 123.983 122.820 -0.280 0.000 1.873 23 A HA -0.209 4.116 4.320 0.008 0.000 0.215 23 A C 2.023 179.665 177.584 0.095 0.000 1.186 23 A CA 1.513 53.473 52.037 -0.128 0.000 0.616 23 A CB -0.426 18.704 19.000 0.216 0.000 0.823 23 A HN 0.324 nan 8.150 nan 0.000 0.442 24 E N -0.919 119.296 120.200 0.025 0.000 2.110 24 E HA -0.199 4.156 4.350 0.008 0.000 0.193 24 E C 1.059 177.624 176.600 -0.058 0.000 0.988 24 E CA 1.049 57.438 56.400 -0.018 0.000 0.804 24 E CB -0.138 29.444 29.700 -0.197 0.000 0.745 24 E HN 0.876 nan 8.360 nan 0.000 0.458 25 H N -0.295 118.741 119.070 -0.057 0.000 2.519 25 H HA 0.113 4.674 4.556 0.007 0.000 0.289 25 H C 0.297 175.594 175.328 -0.052 0.000 1.040 25 H CA -0.359 55.652 56.048 -0.062 0.000 1.165 25 H CB 0.370 30.099 29.762 -0.055 0.000 1.462 25 H HN 0.033 nan 8.280 nan 0.000 0.555 26 S N -0.036 115.685 115.700 0.035 0.000 2.558 26 S HA -0.095 4.379 4.470 0.008 0.000 0.287 26 S C 1.531 176.196 174.600 0.108 0.000 1.321 26 S CA 0.069 58.333 58.200 0.107 0.000 1.048 26 S CB 1.263 64.604 63.200 0.234 0.000 0.844 26 S HN 0.233 nan 8.310 nan 0.000 0.512 27 T N 1.968 116.616 114.554 0.157 0.000 2.720 27 T HA -0.120 4.235 4.350 0.008 0.000 0.268 27 T C 1.149 175.909 174.700 0.101 0.000 1.037 27 T CA 1.822 63.989 62.100 0.112 0.000 1.144 27 T CB -0.613 68.330 68.868 0.126 0.000 0.864 27 T HN 0.651 nan 8.240 nan 0.000 0.444 28 F N 1.573 121.543 119.950 0.033 0.000 2.069 28 F HA -0.121 4.409 4.527 0.005 0.000 0.298 28 F C 2.200 177.949 175.800 -0.085 0.000 1.113 28 F CA 1.344 59.349 58.000 0.009 0.000 1.214 28 F CB -0.307 38.742 39.000 0.082 0.000 0.978 28 F HN -0.013 nan 8.300 nan 0.000 0.474 29 M N 0.031 119.500 119.600 -0.220 0.000 2.132 29 M HA -0.162 4.322 4.480 0.008 0.000 0.263 29 M C 2.361 178.527 176.300 -0.223 0.000 1.065 29 M CA 1.539 56.616 55.300 -0.371 0.000 1.122 29 M CB -1.523 30.771 32.600 -0.510 0.000 1.365 29 M HN 0.144 nan 8.290 nan 0.000 0.411 30 S N 0.778 116.403 115.700 -0.126 0.000 2.356 30 S HA -0.152 4.322 4.470 0.008 0.000 0.223 30 S C 1.513 176.045 174.600 -0.113 0.000 1.032 30 S CA 1.395 59.547 58.200 -0.080 0.000 1.005 30 S CB -0.343 62.833 63.200 -0.040 0.000 0.867 30 S HN 0.415 nan 8.310 nan 0.000 0.449 31 D N 1.068 121.385 120.400 -0.137 0.000 2.144 31 D HA -0.019 4.625 4.640 0.008 0.000 0.200 31 D C 1.896 178.092 176.300 -0.172 0.000 0.978 31 D CA 0.436 54.350 54.000 -0.142 0.000 0.833 31 D CB -0.449 40.281 40.800 -0.118 0.000 0.961 31 D HN 0.172 nan 8.370 nan 0.000 0.470 32 L N 0.529 121.584 121.223 -0.280 0.000 1.989 32 L HA -0.123 4.222 4.340 0.008 0.000 0.211 32 L C 2.124 178.992 176.870 -0.004 0.000 1.071 32 L CA 1.486 56.216 54.840 -0.183 0.000 0.749 32 L CB -0.418 41.404 42.059 -0.395 0.000 0.890 32 L HN 0.023 nan 8.230 nan 0.000 0.431 33 L N -0.990 120.196 121.223 -0.061 0.000 2.376 33 L HA -0.128 4.217 4.340 0.008 0.000 0.219 33 L C 2.171 179.024 176.870 -0.028 0.000 1.133 33 L CA 0.770 55.612 54.840 0.003 0.000 0.816 33 L CB -0.485 41.569 42.059 -0.008 0.000 0.933 33 L HN 0.231 nan 8.230 nan 0.000 0.449 34 K N 0.061 120.356 120.400 -0.174 0.000 2.426 34 K HA 0.124 4.449 4.320 0.008 0.000 0.193 34 K C 1.165 177.320 176.600 -0.741 0.000 1.028 34 K CA 0.642 56.759 56.287 -0.283 0.000 1.047 34 K CB 0.449 32.849 32.500 -0.167 0.000 0.821 34 K HN 0.361 nan 8.250 nan 0.000 0.513 35 G N 2.007 110.250 108.800 -0.928 0.000 2.132 35 G HA2 -0.286 3.679 3.960 0.008 0.000 0.234 35 G HA3 -0.286 3.679 3.960 0.008 0.000 0.234 35 G C 0.609 175.366 174.900 -0.238 0.000 0.989 35 G CA 0.082 44.592 45.100 -0.984 0.000 0.676 35 G HN 0.312 nan 8.290 nan 0.000 0.522 36 R N -0.819 119.611 120.500 -0.116 0.000 2.297 36 R HA 0.394 4.738 4.340 0.008 0.000 0.197 36 R C 1.711 178.021 176.300 0.018 0.000 0.943 36 R CA 0.423 56.498 56.100 -0.042 0.000 1.038 36 R CB 0.083 30.343 30.300 -0.067 0.000 0.957 36 R HN 0.486 nan 8.270 nan 0.000 0.484 37 L N -1.719 119.546 121.223 0.069 0.000 2.694 37 L HA 0.595 4.939 4.340 0.008 0.000 0.198 37 L C 0.807 177.600 176.870 -0.128 0.000 1.903 37 L CA -0.700 54.106 54.840 -0.056 0.000 2.945 37 L CB 0.225 42.176 42.059 -0.180 0.000 2.882 37 L HN 0.060 nan 8.230 nan 0.000 0.702 38 G N -1.423 107.061 108.800 -0.528 0.000 2.600 38 G HA2 0.342 4.306 3.960 0.008 0.000 0.293 38 G HA3 0.342 4.306 3.960 0.008 0.000 0.293 38 G C -0.353 174.125 174.900 -0.703 0.000 1.408 38 G CA -0.036 44.727 45.100 -0.562 0.000 0.782 38 G HN 0.147 nan 8.290 nan 0.000 0.482 39 V N 0.739 120.458 119.914 -0.325 0.000 2.490 39 V HA -0.017 4.107 4.120 0.008 0.000 0.250 39 V C 2.910 178.993 176.094 -0.019 0.000 1.061 39 V CA 3.428 65.673 62.300 -0.091 0.000 1.064 39 V CB -0.668 31.194 31.823 0.065 0.000 0.670 39 V HN 1.130 nan 8.190 nan 0.000 0.461 40 A N -0.306 122.486 122.820 -0.047 0.000 1.892 40 A HA -0.274 4.051 4.320 0.008 0.000 0.218 40 A C 1.986 179.573 177.584 0.006 0.000 1.188 40 A CA 2.220 54.248 52.037 -0.015 0.000 0.631 40 A CB -0.639 18.356 19.000 -0.009 0.000 0.822 40 A HN 0.614 nan 8.150 nan 0.000 0.447 41 E N -1.120 119.085 120.200 0.007 0.000 2.106 41 E HA -0.112 4.243 4.350 0.008 0.000 0.192 41 E C 1.624 178.353 176.600 0.215 0.000 0.984 41 E CA 1.169 57.654 56.400 0.141 0.000 0.806 41 E CB -0.435 29.345 29.700 0.133 0.000 0.750 41 E HN 0.665 nan 8.360 nan 0.000 0.458 42 F N 1.282 121.207 119.950 -0.043 0.000 2.126 42 F HA -0.220 4.311 4.527 0.006 0.000 0.299 42 F C 1.988 177.803 175.800 0.026 0.000 1.096 42 F CA 1.716 59.730 58.000 0.023 0.000 1.255 42 F CB -0.652 38.336 39.000 -0.020 0.000 0.997 42 F HN -0.062 nan 8.300 nan 0.000 0.479 43 T N 1.292 115.732 114.554 -0.189 0.000 2.746 43 T HA -0.142 4.213 4.350 0.008 0.000 0.267 43 T C 2.049 176.592 174.700 -0.263 0.000 1.039 43 T CA 1.230 63.140 62.100 -0.317 0.000 1.142 43 T CB -0.198 68.575 68.868 -0.158 0.000 0.866 43 T HN 0.141 nan 8.240 nan 0.000 0.444 44 R N 0.920 121.353 120.500 -0.112 0.000 2.091 44 R HA 0.021 4.366 4.340 0.008 0.000 0.238 44 R C 2.398 178.646 176.300 -0.087 0.000 1.136 44 R CA 0.819 56.876 56.100 -0.072 0.000 0.959 44 R CB -1.375 28.924 30.300 -0.002 0.000 0.856 44 R HN 0.346 nan 8.270 nan 0.000 0.437 45 L N 1.757 122.962 121.223 -0.030 0.000 2.012 45 L HA -0.189 4.156 4.340 0.008 0.000 0.210 45 L C 2.090 178.857 176.870 -0.171 0.000 1.073 45 L CA 1.890 56.741 54.840 0.018 0.000 0.748 45 L CB -0.556 41.658 42.059 0.258 0.000 0.891 45 L HN 0.064 nan 8.230 nan 0.000 0.431 46 Q N -0.126 119.429 119.800 -0.407 0.000 2.167 46 Q HA -0.187 4.157 4.340 0.008 0.000 0.202 46 Q C 2.151 177.897 176.000 -0.425 0.000 0.970 46 Q CA 1.655 57.128 55.803 -0.549 0.000 0.855 46 Q CB -0.230 28.041 28.738 -0.777 0.000 0.911 46 Q HN 0.700 nan 8.270 nan 0.000 0.438 47 E N 0.250 120.248 120.200 -0.336 0.000 2.047 47 E HA -0.165 4.190 4.350 0.008 0.000 0.191 47 E C 2.089 178.644 176.600 -0.075 0.000 0.987 47 E CA 0.734 57.005 56.400 -0.216 0.000 0.799 47 E CB 0.126 29.735 29.700 -0.151 0.000 0.752 47 E HN 0.257 nan 8.360 nan 0.000 0.449 48 Q N 0.118 119.861 119.800 -0.095 0.000 2.084 48 Q HA -0.108 4.236 4.340 0.008 0.000 0.202 48 Q C 2.218 178.019 176.000 -0.333 0.000 0.978 48 Q CA 1.350 57.118 55.803 -0.058 0.000 0.844 48 Q CB -0.391 28.374 28.738 0.045 0.000 0.898 48 Q HN 0.259 nan 8.270 nan 0.000 0.426 49 A N -0.034 122.458 122.820 -0.547 0.000 1.933 49 A HA -0.191 4.133 4.320 0.008 0.000 0.218 49 A C 1.885 179.052 177.584 -0.695 0.000 1.175 49 A CA 1.340 52.678 52.037 -1.165 0.000 0.628 49 A CB -1.081 17.524 19.000 -0.658 0.000 0.814 49 A HN 0.550 nan 8.150 nan 0.000 0.444 50 W N 0.668 121.672 121.300 -0.493 0.000 2.363 50 W HA -0.155 4.510 4.660 0.008 0.000 0.296 50 W C 1.713 178.126 176.519 -0.177 0.000 1.212 50 W CA 1.879 59.059 57.345 -0.275 0.000 1.260 50 W CB -0.253 29.066 29.460 -0.236 0.000 1.131 50 W HN 0.271 nan 8.180 nan 0.000 0.530 51 L N -0.003 121.142 121.223 -0.129 0.000 2.017 51 L HA -0.216 4.128 4.340 0.008 0.000 0.208 51 L C 2.613 179.304 176.870 -0.298 0.000 1.073 51 L CA 1.988 56.700 54.840 -0.213 0.000 0.745 51 L CB -1.430 40.625 42.059 -0.006 0.000 0.894 51 L HN 0.154 nan 8.230 nan 0.000 0.432 52 F N -2.226 117.559 119.950 -0.276 0.000 2.293 52 F HA -0.092 4.440 4.527 0.007 0.000 0.297 52 F C 2.188 177.685 175.800 -0.505 0.000 1.089 52 F CA 0.464 58.158 58.000 -0.510 0.000 1.377 52 F CB -1.330 37.179 39.000 -0.818 0.000 1.051 52 F HN -0.109 nan 8.300 nan 0.000 0.511 53 Y N 1.600 121.683 120.300 -0.362 0.000 2.242 53 Y HA -0.140 4.414 4.550 0.007 0.000 0.291 53 Y C 2.664 178.409 175.900 -0.258 0.000 1.137 53 Y CA 2.030 60.000 58.100 -0.216 0.000 1.181 53 Y CB -0.955 37.398 38.460 -0.178 0.000 0.989 53 Y HN 0.112 nan 8.280 nan 0.000 0.527 54 T N -0.278 114.079 114.554 -0.328 0.000 2.684 54 T HA -0.258 4.097 4.350 0.008 0.000 0.267 54 T C 2.198 176.753 174.700 -0.242 0.000 1.036 54 T CA 1.423 63.287 62.100 -0.394 0.000 1.148 54 T CB -0.614 67.806 68.868 -0.746 0.000 0.863 54 T HN 0.447 nan 8.240 nan 0.000 0.436 55 A N 1.263 123.930 122.820 -0.256 0.000 1.873 55 A HA 0.010 4.335 4.320 0.008 0.000 0.215 55 A C 2.242 179.717 177.584 -0.183 0.000 1.186 55 A CA 1.274 53.181 52.037 -0.217 0.000 0.616 55 A CB -0.851 17.992 19.000 -0.260 0.000 0.823 55 A HN 0.403 nan 8.150 nan 0.000 0.442 56 L N 0.286 121.387 121.223 -0.203 0.000 2.042 56 L HA -0.187 4.158 4.340 0.008 0.000 0.210 56 L C 2.046 178.927 176.870 0.019 0.000 1.076 56 L CA 2.568 57.328 54.840 -0.133 0.000 0.749 56 L CB -0.708 41.233 42.059 -0.196 0.000 0.893 56 L HN 0.537 nan 8.230 nan 0.000 0.432 57 E N -1.290 118.942 120.200 0.054 0.000 2.274 57 E HA -0.190 4.164 4.350 0.008 0.000 0.194 57 E C 2.110 178.743 176.600 0.054 0.000 0.996 57 E CA 0.757 57.227 56.400 0.117 0.000 0.840 57 E CB -0.049 29.739 29.700 0.146 0.000 0.772 57 E HN 0.659 nan 8.360 nan 0.000 0.491 58 Q N 0.345 120.142 119.800 -0.005 0.000 2.084 58 Q HA -0.152 4.193 4.340 0.008 0.000 0.202 58 Q C 2.268 178.266 176.000 -0.003 0.000 0.978 58 Q CA 1.439 57.233 55.803 -0.016 0.000 0.844 58 Q CB -0.155 28.552 28.738 -0.052 0.000 0.898 58 Q HN 0.236 nan 8.270 nan 0.000 0.426 59 A N 0.329 123.141 122.820 -0.013 0.000 1.898 59 A HA -0.123 4.202 4.320 0.008 0.000 0.216 59 A C 2.342 179.957 177.584 0.051 0.000 1.181 59 A CA 1.234 53.269 52.037 -0.003 0.000 0.620 59 A CB -0.651 18.323 19.000 -0.043 0.000 0.819 59 A HN 0.204 nan 8.150 nan 0.000 0.442 60 V N 0.765 120.742 119.914 0.105 0.000 2.295 60 V HA -0.265 3.859 4.120 0.008 0.000 0.246 60 V C 2.201 178.355 176.094 0.099 0.000 1.049 60 V CA 2.320 64.711 62.300 0.153 0.000 1.024 60 V CB -0.893 31.083 31.823 0.255 0.000 0.648 60 V HN 0.485 nan 8.190 nan 0.000 0.447 61 D N 0.486 120.932 120.400 0.077 0.000 2.123 61 D HA -0.163 4.482 4.640 0.008 0.000 0.196 61 D C 2.227 178.553 176.300 0.042 0.000 0.992 61 D CA 1.805 55.837 54.000 0.054 0.000 0.833 61 D CB -0.400 40.425 40.800 0.040 0.000 0.954 61 D HN 0.451 nan 8.370 nan 0.000 0.455 62 A N 0.487 123.327 122.820 0.033 0.000 1.877 62 A HA -0.133 4.192 4.320 0.008 0.000 0.216 62 A C 2.561 180.164 177.584 0.032 0.000 1.186 62 A CA 1.340 53.390 52.037 0.022 0.000 0.620 62 A CB -0.745 18.258 19.000 0.006 0.000 0.822 62 A HN 0.154 nan 8.150 nan 0.000 0.443 63 V N 0.033 119.973 119.914 0.045 0.000 2.358 63 V HA -0.230 3.895 4.120 0.008 0.000 0.246 63 V C 2.645 178.802 176.094 0.105 0.000 1.047 63 V CA 2.177 64.518 62.300 0.068 0.000 1.035 63 V CB -0.811 31.060 31.823 0.080 0.000 0.658 63 V HN 0.648 nan 8.190 nan 0.000 0.452 64 R N 0.405 120.956 120.500 0.084 0.000 2.083 64 R HA -0.192 4.153 4.340 0.008 0.000 0.237 64 R C 2.287 178.619 176.300 0.054 0.000 1.137 64 R CA 1.832 57.971 56.100 0.065 0.000 0.951 64 R CB -0.495 29.834 30.300 0.048 0.000 0.851 64 R HN 0.478 nan 8.270 nan 0.000 0.434 65 A N 0.460 123.307 122.820 0.046 0.000 2.024 65 A HA -0.166 4.159 4.320 0.008 0.000 0.220 65 A C 2.087 179.694 177.584 0.038 0.000 1.164 65 A CA 1.878 53.935 52.037 0.035 0.000 0.643 65 A CB -0.557 18.460 19.000 0.027 0.000 0.806 65 A HN 0.623 nan 8.150 nan 0.000 0.451 66 S N -1.651 114.080 115.700 0.051 0.000 2.515 66 S HA 0.315 4.790 4.470 0.008 0.000 0.231 66 S C 1.404 176.050 174.600 0.077 0.000 0.987 66 S CA 1.204 59.437 58.200 0.055 0.000 0.936 66 S CB -0.453 62.777 63.200 0.050 0.000 0.766 66 S HN 1.993 nan 8.310 nan 0.000 0.528 67 G N 0.300 109.150 108.800 0.083 0.000 2.130 67 G HA2 -0.222 3.743 3.960 0.008 0.000 0.216 67 G HA3 -0.222 3.743 3.960 0.008 0.000 0.216 67 G C -0.313 174.649 174.900 0.103 0.000 0.999 67 G CA 0.015 45.156 45.100 0.068 0.000 0.686 67 G HN 0.632 nan 8.290 nan 0.000 0.515 68 F N 0.914 120.852 119.950 -0.021 0.000 2.458 68 F HA 0.592 5.123 4.527 0.008 0.000 0.336 68 F C 0.927 176.700 175.800 -0.045 0.000 1.114 68 F CA 0.156 58.140 58.000 -0.027 0.000 0.987 68 F CB 1.604 40.594 39.000 -0.016 0.000 1.130 68 F HN 1.340 nan 8.300 nan 0.000 0.458 69 A N 3.900 126.355 122.820 -0.607 0.000 2.783 69 A HA -0.289 4.036 4.320 0.008 0.000 0.292 69 A C 1.549 179.011 177.584 -0.203 0.000 1.495 69 A CA 1.457 53.238 52.037 -0.427 0.000 0.787 69 A CB -2.363 16.433 19.000 -0.339 0.000 1.017 69 A HN 0.950 nan 8.150 nan 0.000 0.516 70 E N 0.147 120.259 120.200 -0.147 0.000 2.058 70 E HA -0.242 4.112 4.350 0.008 0.000 0.194 70 E C 2.376 178.920 176.600 -0.092 0.000 0.997 70 E CA 1.723 58.074 56.400 -0.083 0.000 0.801 70 E CB -0.205 29.462 29.700 -0.055 0.000 0.746 70 E HN 1.203 nan 8.360 nan 0.000 0.450 71 S N 0.881 116.509 115.700 -0.120 0.000 2.402 71 S HA -0.145 4.330 4.470 0.008 0.000 0.229 71 S C 2.039 176.558 174.600 -0.136 0.000 1.021 71 S CA 0.687 58.820 58.200 -0.112 0.000 0.974 71 S CB -0.252 62.875 63.200 -0.122 0.000 0.800 71 S HN 0.151 nan 8.310 nan 0.000 0.484 72 L N 1.125 122.226 121.223 -0.203 0.000 2.056 72 L HA 0.289 4.634 4.340 0.008 0.000 0.207 72 L C 1.147 177.907 176.870 -0.184 0.000 1.078 72 L CA 1.339 56.013 54.840 -0.276 0.000 0.749 72 L CB -0.419 41.404 42.059 -0.394 0.000 0.901 72 L HN 0.343 nan 8.230 nan 0.000 0.433 73 L N 1.206 122.315 121.223 -0.190 0.000 2.672 73 L HA 0.084 4.429 4.340 0.008 0.000 0.238 73 L C -0.183 176.706 176.870 0.032 0.000 1.392 73 L CA -0.376 54.392 54.840 -0.120 0.000 1.238 73 L CB -1.178 40.824 42.059 -0.095 0.000 1.548 73 L HN 0.152 nan 8.230 nan 0.000 0.423 74 D N 2.861 123.318 120.400 0.094 0.000 2.412 74 D HA 0.031 4.676 4.640 0.008 0.000 0.257 74 D C -1.151 175.193 176.300 0.073 0.000 1.217 74 D CA -1.811 52.252 54.000 0.104 0.000 0.897 74 D CB 1.360 42.285 40.800 0.207 0.000 1.132 74 D HN 0.093 nan 8.370 nan 0.000 0.493 75 P HA -0.094 nan 4.420 nan 0.000 0.225 75 P C 0.922 178.242 177.300 0.034 0.000 1.148 75 P CA 0.645 63.770 63.100 0.042 0.000 0.779 75 P CB 0.068 31.793 31.700 0.042 0.000 0.780 76 A N -0.147 122.698 122.820 0.041 0.000 2.125 76 A HA -0.100 4.224 4.320 0.008 0.000 0.219 76 A C 2.149 179.762 177.584 0.049 0.000 1.156 76 A CA 0.966 53.024 52.037 0.035 0.000 0.671 76 A CB -1.448 17.572 19.000 0.032 0.000 0.794 76 A HN 0.190 nan 8.150 nan 0.000 0.459 77 L N -0.513 120.715 121.223 0.008 0.000 2.395 77 L HA -0.037 4.308 4.340 0.008 0.000 0.218 77 L C 0.415 177.302 176.870 0.028 0.000 1.130 77 L CA -0.134 54.700 54.840 -0.009 0.000 0.826 77 L CB -0.649 41.184 42.059 -0.377 0.000 0.941 77 L HN 0.379 nan 8.230 nan 0.000 0.451 78 N N 0.768 119.479 118.700 0.017 0.000 2.294 78 N HA -0.090 4.655 4.740 0.008 0.000 0.263 78 N C 0.754 176.311 175.510 0.079 0.000 1.281 78 N CA -0.138 52.973 53.050 0.100 0.000 0.846 78 N CB 0.537 39.070 38.487 0.077 0.000 1.061 78 N HN 0.141 nan 8.380 nan 0.000 0.478 79 R N 2.014 122.589 120.500 0.126 0.000 2.279 79 R HA 0.116 4.461 4.340 0.008 0.000 0.195 79 R C 1.615 177.918 176.300 0.005 0.000 0.905 79 R CA 0.167 56.230 56.100 -0.062 0.000 1.044 79 R CB -0.482 29.612 30.300 -0.343 0.000 1.056 79 R HN 0.597 nan 8.270 nan 0.000 0.535 80 A N 1.531 124.397 122.820 0.077 0.000 1.877 80 A HA -0.207 4.118 4.320 0.008 0.000 0.216 80 A C 2.088 179.834 177.584 0.270 0.000 1.186 80 A CA 1.763 53.867 52.037 0.113 0.000 0.620 80 A CB -0.348 18.644 19.000 -0.013 0.000 0.822 80 A HN 0.379 nan 8.150 nan 0.000 0.443 81 E N -0.338 119.974 120.200 0.186 0.000 2.072 81 E HA -0.122 4.233 4.350 0.008 0.000 0.191 81 E C 1.847 178.524 176.600 0.129 0.000 0.985 81 E CA 1.343 57.854 56.400 0.185 0.000 0.801 81 E CB -0.121 29.652 29.700 0.122 0.000 0.750 81 E HN 0.297 nan 8.360 nan 0.000 0.452 82 V N 1.148 121.102 119.914 0.068 0.000 2.343 82 V HA -0.238 3.887 4.120 0.008 0.000 0.247 82 V C 2.383 178.491 176.094 0.023 0.000 1.051 82 V CA 1.366 63.678 62.300 0.021 0.000 1.036 82 V CB -0.451 31.340 31.823 -0.054 0.000 0.654 82 V HN 0.342 nan 8.190 nan 0.000 0.451 83 L N 0.754 122.007 121.223 0.050 0.000 2.046 83 L HA -0.070 4.275 4.340 0.008 0.000 0.208 83 L C 2.509 179.296 176.870 -0.138 0.000 1.077 83 L CA 2.278 57.100 54.840 -0.029 0.000 0.747 83 L CB -1.135 40.923 42.059 -0.001 0.000 0.896 83 L HN 0.250 nan 8.230 nan 0.000 0.432 84 A N -0.491 122.329 122.820 0.001 0.000 1.908 84 A HA -0.254 4.071 4.320 0.008 0.000 0.218 84 A C 2.415 179.986 177.584 -0.022 0.000 1.181 84 A CA 1.937 53.925 52.037 -0.081 0.000 0.627 84 A CB -0.545 18.585 19.000 0.217 0.000 0.818 84 A HN 0.494 nan 8.150 nan 0.000 0.445 85 R N -0.531 119.979 120.500 0.017 0.000 2.081 85 R HA -0.121 4.224 4.340 0.008 0.000 0.235 85 R C 1.647 177.923 176.300 -0.040 0.000 1.131 85 R CA 1.410 57.520 56.100 0.016 0.000 0.960 85 R CB -0.489 29.829 30.300 0.029 0.000 0.856 85 R HN 0.485 nan 8.270 nan 0.000 0.436 86 D N 0.923 121.273 120.400 -0.083 0.000 2.123 86 D HA -0.145 4.500 4.640 0.008 0.000 0.196 86 D C 1.990 178.160 176.300 -0.217 0.000 0.992 86 D CA 1.112 55.051 54.000 -0.102 0.000 0.833 86 D CB -0.175 40.567 40.800 -0.096 0.000 0.954 86 D HN 0.174 nan 8.370 nan 0.000 0.455 87 L N 0.711 121.669 121.223 -0.442 0.000 2.141 87 L HA -0.140 4.205 4.340 0.008 0.000 0.209 87 L C 1.933 178.513 176.870 -0.484 0.000 1.094 87 L CA 0.805 55.181 54.840 -0.775 0.000 0.763 87 L CB -0.235 40.768 42.059 -1.761 0.000 0.908 87 L HN -0.096 nan 8.230 nan 0.000 0.437 88 D N 0.486 120.820 120.400 -0.109 0.000 2.123 88 D HA -0.182 4.463 4.640 0.008 0.000 0.196 88 D C 2.179 178.501 176.300 0.037 0.000 0.992 88 D CA 1.320 55.404 54.000 0.141 0.000 0.833 88 D CB 0.006 40.895 40.800 0.150 0.000 0.954 88 D HN 0.310 nan 8.370 nan 0.000 0.455 89 K N -0.003 120.389 120.400 -0.014 0.000 2.062 89 K HA 0.034 4.359 4.320 0.008 0.000 0.205 89 K C 2.378 178.972 176.600 -0.010 0.000 1.051 89 K CA 0.370 56.657 56.287 -0.001 0.000 0.941 89 K CB -0.055 32.448 32.500 0.006 0.000 0.719 89 K HN 0.100 nan 8.250 nan 0.000 0.440 90 L N 1.334 122.526 121.223 -0.051 0.000 2.046 90 L HA -0.184 4.161 4.340 0.008 0.000 0.208 90 L C 1.951 178.798 176.870 -0.039 0.000 1.077 90 L CA 1.049 55.865 54.840 -0.041 0.000 0.747 90 L CB -0.344 41.657 42.059 -0.096 0.000 0.896 90 L HN 0.244 nan 8.230 nan 0.000 0.432 91 N N -0.466 118.198 118.700 -0.060 0.000 2.376 91 N HA -0.032 4.712 4.740 0.008 0.000 0.177 91 N C 1.507 177.042 175.510 0.042 0.000 1.024 91 N CA 1.188 54.240 53.050 0.003 0.000 0.893 91 N CB 0.525 39.044 38.487 0.053 0.000 0.980 91 N HN 0.433 nan 8.380 nan 0.000 0.439 92 G N 0.502 109.328 108.800 0.044 0.000 2.176 92 G HA2 -0.262 3.703 3.960 0.008 0.000 0.253 92 G HA3 -0.262 3.703 3.960 0.008 0.000 0.253 92 G C 0.126 175.055 174.900 0.049 0.000 0.979 92 G CA 0.761 45.885 45.100 0.040 0.000 0.641 92 G HN 0.728 nan 8.290 nan 0.000 0.530 93 S N -2.250 113.499 115.700 0.082 0.000 2.661 93 S HA 0.671 5.145 4.470 0.008 0.000 0.268 93 S C 0.561 175.217 174.600 0.092 0.000 1.162 93 S CA 0.725 58.960 58.200 0.058 0.000 0.817 93 S CB 0.949 64.161 63.200 0.021 0.000 1.141 93 S HN 0.752 nan 8.310 nan 0.000 0.477 94 S N 0.813 116.487 115.700 -0.043 0.000 2.701 94 S HA 0.078 4.553 4.470 0.008 0.000 0.220 94 S C 1.352 175.713 174.600 -0.398 0.000 0.954 94 S CA 0.567 58.603 58.200 -0.274 0.000 0.936 94 S CB -0.576 62.458 63.200 -0.277 0.000 0.777 94 S HN 0.805 nan 8.310 nan 0.000 0.518 95 E N 2.255 122.361 120.200 -0.157 0.000 2.171 95 E HA -0.202 4.153 4.350 0.008 0.000 0.197 95 E C 1.773 178.285 176.600 -0.147 0.000 0.997 95 E CA 1.414 57.741 56.400 -0.121 0.000 0.810 95 E CB -0.913 28.777 29.700 -0.017 0.000 0.738 95 E HN 0.848 nan 8.360 nan 0.000 0.467 96 W N 1.345 122.567 121.300 -0.130 0.000 2.402 96 W HA 0.028 4.691 4.660 0.005 0.000 0.286 96 W C 1.507 177.921 176.519 -0.175 0.000 1.221 96 W CA 0.801 58.055 57.345 -0.152 0.000 1.257 96 W CB -0.725 28.620 29.460 -0.193 0.000 1.120 96 W HN 0.015 nan 8.180 nan 0.000 0.551 97 R N 1.400 121.342 120.500 -0.930 0.000 2.105 97 R HA -0.159 4.186 4.340 0.008 0.000 0.239 97 R C 2.662 178.776 176.300 -0.310 0.000 1.135 97 R CA 2.686 58.280 56.100 -0.844 0.000 0.967 97 R CB -0.558 29.123 30.300 -1.032 0.000 0.861 97 R HN 0.277 nan 8.270 nan 0.000 0.442 98 S N -0.174 115.384 115.700 -0.237 0.000 2.501 98 S HA -0.010 4.464 4.470 0.008 0.000 0.220 98 S C 1.905 176.476 174.600 -0.049 0.000 0.997 98 S CA 0.130 58.261 58.200 -0.115 0.000 0.919 98 S CB 0.164 63.298 63.200 -0.110 0.000 0.778 98 S HN 0.259 nan 8.310 nan 0.000 0.523 99 R N 1.683 122.165 120.500 -0.029 0.000 2.080 99 R HA 0.223 4.568 4.340 0.008 0.000 0.222 99 R C 1.100 177.427 176.300 0.044 0.000 1.107 99 R CA 0.691 56.800 56.100 0.015 0.000 0.980 99 R CB -0.430 29.890 30.300 0.032 0.000 0.879 99 R HN 0.656 nan 8.270 nan 0.000 0.439 100 I N -0.263 120.357 120.570 0.083 0.000 2.696 100 I HA 0.259 4.433 4.170 0.008 0.000 0.284 100 I C -0.384 175.793 176.117 0.100 0.000 1.129 100 I CA -0.034 61.332 61.300 0.109 0.000 1.410 100 I CB 1.522 39.629 38.000 0.178 0.000 1.399 100 I HN -0.079 nan 8.210 nan 0.000 0.579 101 T N 3.781 118.385 114.554 0.083 0.000 2.894 101 T HA 0.637 4.992 4.350 0.008 0.000 0.309 101 T C -0.669 174.071 174.700 0.065 0.000 1.208 101 T CA -0.307 61.837 62.100 0.072 0.000 1.016 101 T CB 1.425 70.321 68.868 0.048 0.000 1.192 101 T HN 0.982 nan 8.240 nan 0.000 0.491 102 A N 2.784 125.639 122.820 0.059 0.000 2.488 102 A HA 0.544 4.869 4.320 0.008 0.000 0.249 102 A C 0.926 178.537 177.584 0.045 0.000 1.083 102 A CA 0.117 52.187 52.037 0.054 0.000 0.768 102 A CB -0.343 18.681 19.000 0.040 0.000 1.017 102 A HN 1.171 nan 8.150 nan 0.000 0.496 103 S N 2.997 118.726 115.700 0.048 0.000 2.596 103 S HA 0.254 4.729 4.470 0.008 0.000 0.260 103 S C -1.694 172.930 174.600 0.040 0.000 1.336 103 S CA -0.446 57.777 58.200 0.038 0.000 0.993 103 S CB 0.214 63.433 63.200 0.032 0.000 0.923 103 S HN 0.454 nan 8.310 nan 0.000 0.567 104 P HA -0.061 nan 4.420 nan 0.000 0.215 104 P C 1.611 178.941 177.300 0.050 0.000 1.153 104 P CA 2.047 65.168 63.100 0.035 0.000 0.853 104 P CB -0.310 31.408 31.700 0.029 0.000 0.788 105 A N -0.696 122.156 122.820 0.054 0.000 1.902 105 A HA -0.155 4.169 4.320 0.008 0.000 0.217 105 A C 2.329 179.970 177.584 0.095 0.000 1.181 105 A CA 1.803 53.888 52.037 0.079 0.000 0.623 105 A CB -1.706 17.325 19.000 0.052 0.000 0.818 105 A HN 0.045 nan 8.150 nan 0.000 0.443 106 V N 0.239 120.210 119.914 0.096 0.000 2.427 106 V HA -0.252 3.873 4.120 0.008 0.000 0.248 106 V C 2.392 178.510 176.094 0.041 0.000 1.051 106 V CA 1.848 64.222 62.300 0.123 0.000 1.048 106 V CB -0.685 31.231 31.823 0.155 0.000 0.666 106 V HN 0.570 nan 8.190 nan 0.000 0.456 107 I N 0.231 120.818 120.570 0.027 0.000 2.163 107 I HA -0.260 3.915 4.170 0.008 0.000 0.243 107 I C 2.289 178.388 176.117 -0.029 0.000 1.085 107 I CA 1.722 63.020 61.300 -0.003 0.000 1.347 107 I CB -0.486 37.520 38.000 0.010 0.000 1.044 107 I HN 0.326 nan 8.210 nan 0.000 0.408 108 D N -0.066 120.335 120.400 0.002 0.000 2.117 108 D HA -0.214 4.431 4.640 0.008 0.000 0.198 108 D C 1.967 178.103 176.300 -0.273 0.000 0.982 108 D CA 1.190 55.191 54.000 0.002 0.000 0.828 108 D CB -0.372 40.541 40.800 0.188 0.000 0.967 108 D HN 0.279 nan 8.370 nan 0.000 0.464 109 Y N 1.815 121.741 120.300 -0.623 0.000 2.114 109 Y HA -0.175 4.379 4.550 0.007 0.000 0.284 109 Y C 2.297 177.812 175.900 -0.642 0.000 1.143 109 Y CA 0.586 58.035 58.100 -1.085 0.000 1.135 109 Y CB -0.723 37.315 38.460 -0.704 0.000 0.980 109 Y HN -0.201 nan 8.280 nan 0.000 0.499 110 V N 0.995 120.727 119.914 -0.302 0.000 2.332 110 V HA -0.339 3.786 4.120 0.008 0.000 0.248 110 V C 2.277 178.236 176.094 -0.225 0.000 1.055 110 V CA 2.207 64.336 62.300 -0.286 0.000 1.038 110 V CB -0.940 30.773 31.823 -0.183 0.000 0.651 110 V HN 0.403 nan 8.190 nan 0.000 0.450 111 N N 0.198 118.796 118.700 -0.171 0.000 2.104 111 N HA -0.229 4.516 4.740 0.008 0.000 0.190 111 N C 1.887 177.323 175.510 -0.124 0.000 1.024 111 N CA 1.580 54.561 53.050 -0.115 0.000 0.853 111 N CB -0.213 38.238 38.487 -0.061 0.000 1.008 111 N HN 0.274 nan 8.380 nan 0.000 0.424 112 R N 0.547 120.941 120.500 -0.178 0.000 2.081 112 R HA 0.067 4.412 4.340 0.008 0.000 0.235 112 R C 2.019 178.202 176.300 -0.194 0.000 1.131 112 R CA 1.266 57.287 56.100 -0.131 0.000 0.960 112 R CB -0.845 29.391 30.300 -0.107 0.000 0.856 112 R HN 0.347 nan 8.270 nan 0.000 0.436 113 L N 0.215 121.252 121.223 -0.309 0.000 2.083 113 L HA -0.143 4.202 4.340 0.008 0.000 0.209 113 L C 2.253 179.004 176.870 -0.198 0.000 1.083 113 L CA 1.708 56.350 54.840 -0.330 0.000 0.752 113 L CB -0.418 41.399 42.059 -0.403 0.000 0.899 113 L HN 0.327 nan 8.230 nan 0.000 0.433 114 E N -0.309 119.794 120.200 -0.161 0.000 2.107 114 E HA -0.242 4.113 4.350 0.008 0.000 0.191 114 E C 2.019 178.574 176.600 -0.075 0.000 0.982 114 E CA 0.838 57.173 56.400 -0.107 0.000 0.809 114 E CB 0.041 29.684 29.700 -0.095 0.000 0.756 114 E HN 0.462 nan 8.360 nan 0.000 0.459 115 E N 1.018 121.178 120.200 -0.067 0.000 2.051 115 E HA -0.198 4.156 4.350 0.008 0.000 0.192 115 E C 2.064 178.646 176.600 -0.030 0.000 0.991 115 E CA 0.912 57.291 56.400 -0.035 0.000 0.799 115 E CB -0.006 29.687 29.700 -0.011 0.000 0.748 115 E HN 0.201 nan 8.360 nan 0.000 0.449 116 I N 0.645 121.187 120.570 -0.047 0.000 2.226 116 I HA -0.290 3.884 4.170 0.008 0.000 0.245 116 I C 2.865 178.959 176.117 -0.039 0.000 1.100 116 I CA 1.139 62.418 61.300 -0.035 0.000 1.374 116 I CB -0.366 37.596 38.000 -0.063 0.000 1.057 116 I HN 0.146 nan 8.210 nan 0.000 0.413 117 R N 1.105 121.572 120.500 -0.055 0.000 2.082 117 R HA -0.222 4.123 4.340 0.008 0.000 0.234 117 R C 1.831 178.112 176.300 -0.033 0.000 1.136 117 R CA 2.344 58.419 56.100 -0.042 0.000 0.935 117 R CB -0.271 29.997 30.300 -0.053 0.000 0.842 117 R HN 0.284 nan 8.270 nan 0.000 0.430 118 D N 0.171 120.551 120.400 -0.034 0.000 2.178 118 D HA -0.095 4.550 4.640 0.008 0.000 0.202 118 D C 1.214 177.500 176.300 -0.024 0.000 0.974 118 D CA 0.869 54.853 54.000 -0.027 0.000 0.841 118 D CB -0.308 40.476 40.800 -0.026 0.000 0.953 118 D HN 0.268 nan 8.370 nan 0.000 0.478 119 N N 0.171 118.856 118.700 -0.024 0.000 2.467 119 N HA -0.038 4.707 4.740 0.008 0.000 0.184 119 N C 0.180 175.666 175.510 -0.040 0.000 1.106 119 N CA 0.093 53.127 53.050 -0.027 0.000 0.892 119 N CB 0.658 39.135 38.487 -0.017 0.000 0.969 119 N HN -0.133 nan 8.380 nan 0.000 0.454 120 V N 1.516 121.407 119.914 -0.040 0.000 5.578 120 V HA -0.239 3.886 4.120 0.008 0.000 0.275 120 V C 0.060 176.096 176.094 -0.097 0.000 0.642 120 V CA 0.620 62.888 62.300 -0.053 0.000 0.613 120 V CB -1.687 30.110 31.823 -0.043 0.000 0.301 120 V HN 0.320 nan 8.190 nan 0.000 0.782 121 D N 1.370 121.725 120.400 -0.075 0.000 2.453 121 D HA 0.413 5.058 4.640 0.008 0.000 0.223 121 D C 1.368 177.577 176.300 -0.151 0.000 1.183 121 D CA 0.726 54.676 54.000 -0.083 0.000 0.933 121 D CB 1.074 41.895 40.800 0.036 0.000 1.038 121 D HN 0.372 nan 8.370 nan 0.000 0.513 122 G N 4.350 112.896 108.800 -0.424 0.000 2.459 122 G HA2 -0.199 3.766 3.960 0.008 0.000 0.217 122 G HA3 -0.199 3.766 3.960 0.008 0.000 0.217 122 G C -0.759 173.940 174.900 -0.336 0.000 1.183 122 G CA 0.344 45.003 45.100 -0.736 0.000 0.776 122 G HN 0.432 nan 8.290 nan 0.000 0.552 123 P HA -0.089 nan 4.420 nan 0.000 0.215 123 P C 2.225 179.585 177.300 0.100 0.000 1.157 123 P CA 2.195 65.347 63.100 0.086 0.000 0.874 123 P CB -0.186 31.607 31.700 0.155 0.000 0.790 124 A N -0.208 122.664 122.820 0.088 0.000 1.933 124 A HA -0.161 4.164 4.320 0.008 0.000 0.218 124 A C 2.155 179.851 177.584 0.188 0.000 1.175 124 A CA 1.215 53.285 52.037 0.055 0.000 0.628 124 A CB -1.678 17.351 19.000 0.048 0.000 0.814 124 A HN 0.141 nan 8.150 nan 0.000 0.444 125 L N 0.286 121.597 121.223 0.147 0.000 2.017 125 L HA -0.119 4.225 4.340 0.008 0.000 0.208 125 L C 2.383 179.418 176.870 0.276 0.000 1.073 125 L CA 2.113 57.068 54.840 0.193 0.000 0.745 125 L CB -0.922 41.211 42.059 0.123 0.000 0.894 125 L HN 0.256 nan 8.230 nan 0.000 0.432 126 V N 0.825 120.881 119.914 0.237 0.000 2.392 126 V HA -0.293 3.831 4.120 0.008 0.000 0.249 126 V C 3.036 179.301 176.094 0.286 0.000 1.059 126 V CA 1.593 64.045 62.300 0.253 0.000 1.051 126 V CB -1.156 30.793 31.823 0.211 0.000 0.658 126 V HN 0.608 nan 8.190 nan 0.000 0.455 127 A N -1.088 121.844 122.820 0.187 0.000 1.883 127 A HA -0.276 4.048 4.320 0.008 0.000 0.217 127 A C 2.138 179.781 177.584 0.098 0.000 1.186 127 A CA 1.986 54.083 52.037 0.099 0.000 0.624 127 A CB -0.807 18.176 19.000 -0.030 0.000 0.822 127 A HN 0.675 nan 8.150 nan 0.000 0.444 128 H N -2.070 117.082 119.070 0.135 0.000 2.389 128 H HA -0.116 4.445 4.556 0.008 0.000 0.299 128 H C 2.093 177.491 175.328 0.116 0.000 1.081 128 H CA 1.560 57.658 56.048 0.084 0.000 1.345 128 H CB -0.278 29.530 29.762 0.077 0.000 1.393 128 H HN 0.693 nan 8.280 nan 0.000 0.520 129 H N 0.291 119.543 119.070 0.304 0.000 2.321 129 H HA -0.182 4.379 4.556 0.008 0.000 0.300 129 H C 2.199 177.783 175.328 0.427 0.000 1.087 129 H CA 1.753 58.065 56.048 0.441 0.000 1.319 129 H CB -0.282 29.770 29.762 0.483 0.000 1.379 129 H HN 0.327 nan 8.280 nan 0.000 0.501 130 Y N 1.289 121.833 120.300 0.406 0.000 2.097 130 Y HA -0.246 4.309 4.550 0.008 0.000 0.282 130 Y C 2.622 178.519 175.900 -0.005 0.000 1.152 130 Y CA 1.985 60.244 58.100 0.265 0.000 1.136 130 Y CB -0.710 37.897 38.460 0.246 0.000 0.975 130 Y HN -0.031 nan 8.280 nan 0.000 0.498 131 V N 0.926 120.736 119.914 -0.173 0.000 2.287 131 V HA -0.296 3.829 4.120 0.008 0.000 0.248 131 V C 2.553 178.403 176.094 -0.407 0.000 1.053 131 V CA 2.223 64.175 62.300 -0.580 0.000 1.027 131 V CB -0.577 30.747 31.823 -0.832 0.000 0.646 131 V HN 0.325 nan 8.190 nan 0.000 0.447 132 R N -0.993 119.333 120.500 -0.289 0.000 2.051 132 R HA -0.006 4.339 4.340 0.008 0.000 0.225 132 R C 2.214 178.400 176.300 -0.190 0.000 1.155 132 R CA 1.563 57.508 56.100 -0.257 0.000 0.945 132 R CB -1.085 28.913 30.300 -0.504 0.000 0.840 132 R HN 0.553 nan 8.270 nan 0.000 0.432 133 Y N 0.632 120.890 120.300 -0.070 0.000 2.220 133 Y HA -0.093 4.462 4.550 0.008 0.000 0.291 133 Y C 2.199 177.940 175.900 -0.265 0.000 1.129 133 Y CA 0.550 58.574 58.100 -0.128 0.000 1.161 133 Y CB -0.651 37.642 38.460 -0.278 0.000 0.997 133 Y HN -0.052 nan 8.280 nan 0.000 0.522 134 L N 0.090 121.154 121.223 -0.265 0.000 2.141 134 L HA -0.032 4.312 4.340 0.008 0.000 0.209 134 L C 2.380 179.123 176.870 -0.211 0.000 1.094 134 L CA 1.891 56.490 54.840 -0.401 0.000 0.763 134 L CB -1.196 40.520 42.059 -0.572 0.000 0.908 134 L HN 0.231 nan 8.230 nan 0.000 0.437 135 G N -1.068 107.633 108.800 -0.165 0.000 2.446 135 G HA2 -0.285 3.680 3.960 0.008 0.000 0.217 135 G HA3 -0.285 3.680 3.960 0.008 0.000 0.217 135 G C 1.280 176.251 174.900 0.118 0.000 1.168 135 G CA 0.891 45.991 45.100 -0.001 0.000 0.771 135 G HN 0.393 nan 8.290 nan 0.000 0.551 136 D N 0.537 121.027 120.400 0.150 0.000 2.117 136 D HA -0.068 4.577 4.640 0.008 0.000 0.197 136 D C 2.640 179.074 176.300 0.224 0.000 0.987 136 D CA 0.542 54.693 54.000 0.251 0.000 0.829 136 D CB -0.322 40.630 40.800 0.254 0.000 0.961 136 D HN 0.305 nan 8.370 nan 0.000 0.460 137 L N 0.477 121.709 121.223 0.015 0.000 2.093 137 L HA -0.121 4.224 4.340 0.008 0.000 0.208 137 L C 2.476 179.350 176.870 0.006 0.000 1.085 137 L CA 0.810 55.582 54.840 -0.113 0.000 0.755 137 L CB -0.173 41.700 42.059 -0.310 0.000 0.904 137 L HN -0.065 nan 8.230 nan 0.000 0.435 138 S N -0.445 115.270 115.700 0.026 0.000 2.348 138 S HA -0.025 4.450 4.470 0.008 0.000 0.219 138 S C 1.744 176.399 174.600 0.092 0.000 1.033 138 S CA 1.218 59.450 58.200 0.053 0.000 0.974 138 S CB -0.170 63.061 63.200 0.051 0.000 0.868 138 S HN 0.543 nan 8.310 nan 0.000 0.459 139 G N 0.139 109.020 108.800 0.135 0.000 3.159 139 G HA2 0.346 4.311 3.960 0.008 0.000 0.232 139 G HA3 0.346 4.311 3.960 0.008 0.000 0.232 139 G C 1.169 176.166 174.900 0.162 0.000 1.116 139 G CA 0.441 45.627 45.100 0.143 0.000 0.767 139 G HN 0.502 nan 8.290 nan 0.000 0.547 140 G N 0.922 109.864 108.800 0.236 0.000 2.440 140 G HA2 -0.206 3.759 3.960 0.008 0.000 0.218 140 G HA3 -0.206 3.759 3.960 0.008 0.000 0.218 140 G C 1.752 176.710 174.900 0.096 0.000 1.154 140 G CA 0.851 46.158 45.100 0.345 0.000 0.767 140 G HN 0.340 nan 8.290 nan 0.000 0.552 141 Q N 0.254 120.107 119.800 0.088 0.000 2.119 141 Q HA -0.016 4.329 4.340 0.008 0.000 0.201 141 Q C 2.952 178.921 176.000 -0.052 0.000 0.972 141 Q CA 0.818 56.634 55.803 0.023 0.000 0.847 141 Q CB -0.963 27.802 28.738 0.045 0.000 0.903 141 Q HN 0.410 nan 8.270 nan 0.000 0.433 142 V N 1.194 121.088 119.914 -0.033 0.000 2.261 142 V HA -0.243 3.882 4.120 0.008 0.000 0.246 142 V C 2.334 178.355 176.094 -0.122 0.000 1.047 142 V CA 1.571 63.837 62.300 -0.056 0.000 1.015 142 V CB -0.556 31.261 31.823 -0.010 0.000 0.642 142 V HN 0.246 nan 8.190 nan 0.000 0.446 143 I N 0.405 120.880 120.570 -0.159 0.000 2.179 143 I HA -0.229 3.946 4.170 0.008 0.000 0.242 143 I C 2.687 178.534 176.117 -0.450 0.000 1.088 143 I CA 1.486 62.632 61.300 -0.257 0.000 1.357 143 I CB -0.664 37.209 38.000 -0.210 0.000 1.051 143 I HN 0.282 nan 8.210 nan 0.000 0.409 144 A N 0.828 123.277 122.820 -0.619 0.000 1.908 144 A HA -0.280 4.045 4.320 0.008 0.000 0.218 144 A C 2.340 179.756 177.584 -0.279 0.000 1.181 144 A CA 2.077 53.827 52.037 -0.478 0.000 0.627 144 A CB -0.560 18.273 19.000 -0.279 0.000 0.818 144 A HN 0.295 nan 8.150 nan 0.000 0.445 145 R N -0.666 119.704 120.500 -0.218 0.000 2.096 145 R HA -0.051 4.294 4.340 0.008 0.000 0.235 145 R C 1.955 178.106 176.300 -0.249 0.000 1.127 145 R CA 1.948 57.936 56.100 -0.188 0.000 0.968 145 R CB -0.521 29.693 30.300 -0.143 0.000 0.861 145 R HN 0.443 nan 8.270 nan 0.000 0.440 146 M N -0.412 119.035 119.600 -0.255 0.000 2.175 146 M HA -0.073 4.412 4.480 0.008 0.000 0.264 146 M C 1.808 177.920 176.300 -0.312 0.000 1.063 146 M CA 1.294 56.416 55.300 -0.296 0.000 1.119 146 M CB -0.656 31.862 32.600 -0.137 0.000 1.377 146 M HN 0.138 nan 8.290 nan 0.000 0.415 147 M N -0.072 119.354 119.600 -0.290 0.000 2.175 147 M HA -0.136 4.349 4.480 0.008 0.000 0.264 147 M C 2.028 178.196 176.300 -0.220 0.000 1.063 147 M CA 1.480 56.610 55.300 -0.283 0.000 1.119 147 M CB -1.315 30.909 32.600 -0.627 0.000 1.377 147 M HN 0.375 nan 8.290 nan 0.000 0.415 148 Q N -0.573 119.092 119.800 -0.224 0.000 2.083 148 Q HA -0.130 4.215 4.340 0.008 0.000 0.198 148 Q C 2.256 178.132 176.000 -0.208 0.000 0.969 148 Q CA 1.129 56.831 55.803 -0.168 0.000 0.838 148 Q CB -0.218 28.436 28.738 -0.139 0.000 0.900 148 Q HN 0.480 nan 8.270 nan 0.000 0.436 149 R N -0.099 120.213 120.500 -0.313 0.000 2.081 149 R HA -0.160 4.185 4.340 0.008 0.000 0.235 149 R C 1.893 177.934 176.300 -0.432 0.000 1.131 149 R CA 1.416 57.280 56.100 -0.393 0.000 0.960 149 R CB 0.062 30.030 30.300 -0.553 0.000 0.856 149 R HN 0.351 nan 8.270 nan 0.000 0.436 150 H N -1.755 117.048 119.070 -0.445 0.000 2.451 150 H HA 0.017 4.578 4.556 0.008 0.000 0.294 150 H C 0.686 175.617 175.328 -0.661 0.000 1.028 150 H CA 1.077 56.696 56.048 -0.715 0.000 1.349 150 H CB 0.250 29.253 29.762 -1.266 0.000 1.444 150 H HN 0.349 nan 8.280 nan 0.000 0.538 151 Y N -1.019 119.289 120.300 0.014 0.000 2.527 151 Y HA 0.302 4.858 4.550 0.010 0.000 0.247 151 Y C 1.507 177.391 175.900 -0.025 0.000 1.138 151 Y CA -0.025 58.071 58.100 -0.006 0.000 1.228 151 Y CB 1.097 39.546 38.460 -0.019 0.000 1.252 151 Y HN 0.177 nan 8.280 nan 0.000 0.531 152 G N 1.463 110.283 108.800 0.032 0.000 2.258 152 G HA2 -0.296 3.668 3.960 0.008 0.000 0.274 152 G HA3 -0.296 3.668 3.960 0.008 0.000 0.274 152 G C -0.005 174.909 174.900 0.024 0.000 1.021 152 G CA 0.294 45.402 45.100 0.013 0.000 0.798 152 G HN 0.152 nan 8.290 nan 0.000 0.507 153 V N 0.755 120.679 119.914 0.016 0.000 2.585 153 V HA 0.189 4.313 4.120 0.008 0.000 0.296 153 V C 1.042 177.143 176.094 0.013 0.000 1.035 153 V CA -0.115 62.200 62.300 0.026 0.000 1.084 153 V CB 1.268 33.077 31.823 -0.023 0.000 0.953 153 V HN 0.501 nan 8.190 nan 0.000 0.483 154 D N 8.025 128.445 120.400 0.035 0.000 2.472 154 D HA 0.026 4.671 4.640 0.008 0.000 0.248 154 D C -1.083 175.234 176.300 0.028 0.000 1.174 154 D CA -1.572 52.443 54.000 0.025 0.000 0.883 154 D CB 1.409 42.228 40.800 0.032 0.000 1.149 154 D HN 0.266 nan 8.370 nan 0.000 0.488 155 P HA -0.158 nan 4.420 nan 0.000 0.219 155 P C 0.662 177.975 177.300 0.022 0.000 1.146 155 P CA 1.057 64.162 63.100 0.009 0.000 0.808 155 P CB 0.217 31.906 31.700 -0.017 0.000 0.779 156 E N -0.281 119.928 120.200 0.015 0.000 2.338 156 E HA -0.013 4.341 4.350 0.008 0.000 0.197 156 E C 1.539 178.163 176.600 0.039 0.000 1.007 156 E CA 0.679 57.087 56.400 0.015 0.000 0.849 156 E CB -0.223 29.480 29.700 0.007 0.000 0.774 156 E HN 0.232 nan 8.360 nan 0.000 0.506 157 A N 0.509 123.368 122.820 0.065 0.000 2.415 157 A HA 0.199 4.523 4.320 0.008 0.000 0.248 157 A C 1.119 178.811 177.584 0.178 0.000 1.299 157 A CA -0.108 51.985 52.037 0.093 0.000 0.899 157 A CB 0.088 19.145 19.000 0.095 0.000 0.997 157 A HN 0.093 nan 8.150 nan 0.000 0.506 158 L N -0.969 120.365 121.223 0.184 0.000 3.110 158 L HA 0.236 4.581 4.340 0.008 0.000 0.266 158 L C 1.953 178.972 176.870 0.248 0.000 1.257 158 L CA 0.104 55.134 54.840 0.317 0.000 1.038 158 L CB 0.484 42.717 42.059 0.290 0.000 1.395 158 L HN 0.395 nan 8.230 nan 0.000 0.566 159 G N 0.434 109.315 108.800 0.134 0.000 2.450 159 G HA2 -0.344 3.620 3.960 0.008 0.000 0.220 159 G HA3 -0.344 3.620 3.960 0.008 0.000 0.220 159 G C 1.356 176.242 174.900 -0.023 0.000 1.130 159 G CA 0.560 45.705 45.100 0.074 0.000 0.760 159 G HN 0.420 nan 8.290 nan 0.000 0.557 160 F N 0.765 120.583 119.950 -0.220 0.000 2.147 160 F HA -0.159 4.373 4.527 0.010 0.000 0.301 160 F C 2.000 177.442 175.800 -0.597 0.000 1.084 160 F CA 1.290 58.998 58.000 -0.485 0.000 1.268 160 F CB -0.101 38.522 39.000 -0.627 0.000 1.009 160 F HN 0.261 nan 8.300 nan 0.000 0.486 161 Y N -2.104 118.134 120.300 -0.104 0.000 2.490 161 Y HA 0.070 4.624 4.550 0.007 0.000 0.281 161 Y C 0.298 176.121 175.900 -0.128 0.000 1.174 161 Y CA 0.199 58.226 58.100 -0.121 0.000 1.295 161 Y CB -0.417 38.114 38.460 0.118 0.000 1.062 161 Y HN 0.069 nan 8.280 nan 0.000 0.522 162 H N -0.696 118.231 119.070 -0.238 0.000 2.466 162 H HA 0.381 4.942 4.556 0.008 0.000 0.338 162 H C -1.634 173.460 175.328 -0.389 0.000 1.091 162 H CA -1.564 54.391 56.048 -0.155 0.000 1.207 162 H CB 0.407 30.132 29.762 -0.060 0.000 1.466 162 H HN -0.099 nan 8.280 nan 0.000 0.493 163 F N 3.958 123.523 119.950 -0.642 0.000 2.308 163 F HA 0.308 4.840 4.527 0.008 0.000 0.370 163 F C 1.489 176.871 175.800 -0.697 0.000 1.100 163 F CA 0.247 57.906 58.000 -0.568 0.000 1.108 163 F CB 0.974 39.731 39.000 -0.406 0.000 1.293 163 F HN 0.911 nan 8.300 nan 0.000 0.478 164 E N 2.278 122.170 120.200 -0.514 0.000 2.085 164 E HA -0.139 4.216 4.350 0.008 0.000 0.194 164 E C 2.187 178.736 176.600 -0.084 0.000 0.994 164 E CA 1.304 57.556 56.400 -0.247 0.000 0.801 164 E CB -0.875 28.798 29.700 -0.045 0.000 0.743 164 E HN 0.751 nan 8.360 nan 0.000 0.453 165 G N -0.468 108.295 108.800 -0.062 0.000 3.026 165 G HA2 0.372 4.337 3.960 0.008 0.000 0.208 165 G HA3 0.372 4.337 3.960 0.008 0.000 0.208 165 G C 0.449 175.333 174.900 -0.026 0.000 1.169 165 G CA 0.083 45.172 45.100 -0.019 0.000 0.788 165 G HN 0.451 nan 8.290 nan 0.000 0.533 166 I N 0.697 121.227 120.570 -0.066 0.000 2.420 166 I HA 0.306 4.481 4.170 0.008 0.000 0.282 166 I C 1.228 177.339 176.117 -0.011 0.000 1.019 166 I CA -0.859 60.394 61.300 -0.079 0.000 1.130 166 I CB 1.937 39.755 38.000 -0.304 0.000 1.262 166 I HN 0.010 nan 8.210 nan 0.000 0.454 167 A N 5.765 128.607 122.820 0.036 0.000 1.898 167 A HA -0.045 4.280 4.320 0.008 0.000 0.216 167 A C 0.619 178.236 177.584 0.055 0.000 1.181 167 A CA 1.461 53.529 52.037 0.051 0.000 0.620 167 A CB -0.139 18.893 19.000 0.054 0.000 0.819 167 A HN 0.608 nan 8.150 nan 0.000 0.442 168 K N -0.426 120.012 120.400 0.064 0.000 2.613 168 K HA 0.601 4.925 4.320 0.008 0.000 0.248 168 K C -0.159 176.489 176.600 0.080 0.000 0.959 168 K CA -0.338 55.989 56.287 0.067 0.000 0.855 168 K CB 0.643 33.183 32.500 0.066 0.000 1.143 168 K HN 0.088 nan 8.250 nan 0.000 0.437 169 L N 0.621 121.877 121.223 0.055 0.000 2.093 169 L HA -0.148 4.197 4.340 0.008 0.000 0.208 169 L C 1.962 178.883 176.870 0.085 0.000 1.085 169 L CA 1.232 56.099 54.840 0.045 0.000 0.755 169 L CB -0.253 41.818 42.059 0.020 0.000 0.904 169 L HN 0.656 nan 8.230 nan 0.000 0.435 170 K N 0.438 120.882 120.400 0.073 0.000 2.026 170 K HA -0.136 4.189 4.320 0.008 0.000 0.208 170 K C 1.850 178.498 176.600 0.081 0.000 1.048 170 K CA 1.585 57.913 56.287 0.069 0.000 0.929 170 K CB -0.517 32.016 32.500 0.054 0.000 0.713 170 K HN 0.027 nan 8.250 nan 0.000 0.439 171 V N 0.343 120.307 119.914 0.084 0.000 2.295 171 V HA -0.247 3.878 4.120 0.008 0.000 0.246 171 V C 2.106 178.254 176.094 0.090 0.000 1.049 171 V CA 2.065 64.410 62.300 0.075 0.000 1.024 171 V CB -0.684 31.180 31.823 0.068 0.000 0.648 171 V HN 0.354 nan 8.190 nan 0.000 0.447 172 Y N 1.047 121.355 120.300 0.013 0.000 2.145 172 Y HA -0.256 4.299 4.550 0.008 0.000 0.286 172 Y C 2.571 178.500 175.900 0.049 0.000 1.145 172 Y CA 1.977 60.086 58.100 0.015 0.000 1.148 172 Y CB -0.099 38.341 38.460 -0.034 0.000 0.981 172 Y HN 0.160 nan 8.280 nan 0.000 0.507 173 K N -0.266 120.264 120.400 0.216 0.000 2.057 173 K HA -0.182 4.143 4.320 0.008 0.000 0.207 173 K C 1.618 178.297 176.600 0.131 0.000 1.049 173 K CA 1.563 57.941 56.287 0.152 0.000 0.931 173 K CB -0.204 32.352 32.500 0.092 0.000 0.714 173 K HN 0.334 nan 8.250 nan 0.000 0.440 174 D N 1.022 121.474 120.400 0.087 0.000 2.097 174 D HA -0.140 4.505 4.640 0.008 0.000 0.195 174 D C 1.755 178.076 176.300 0.036 0.000 0.989 174 D CA 1.207 55.245 54.000 0.065 0.000 0.827 174 D CB -0.098 40.729 40.800 0.045 0.000 0.966 174 D HN 0.278 nan 8.370 nan 0.000 0.456 175 E N -0.563 119.626 120.200 -0.020 0.000 2.110 175 E HA -0.196 4.159 4.350 0.008 0.000 0.193 175 E C 1.933 178.475 176.600 -0.096 0.000 0.988 175 E CA 0.546 56.890 56.400 -0.092 0.000 0.804 175 E CB -0.167 29.420 29.700 -0.189 0.000 0.745 175 E HN 0.340 nan 8.360 nan 0.000 0.458 176 Y N 1.605 121.786 120.300 -0.198 0.000 2.128 176 Y HA -0.216 4.339 4.550 0.008 0.000 0.284 176 Y C 2.183 178.080 175.900 -0.004 0.000 1.154 176 Y CA 1.687 59.723 58.100 -0.106 0.000 1.149 176 Y CB 0.055 38.508 38.460 -0.013 0.000 0.976 176 Y HN -0.166 nan 8.280 nan 0.000 0.505 177 R N -0.183 120.474 120.500 0.262 0.000 2.096 177 R HA -0.142 4.203 4.340 0.008 0.000 0.235 177 R C 2.059 178.387 176.300 0.047 0.000 1.127 177 R CA 1.354 57.571 56.100 0.194 0.000 0.968 177 R CB -0.166 30.250 30.300 0.193 0.000 0.861 177 R HN 0.344 nan 8.270 nan 0.000 0.440 178 E N 0.864 121.067 120.200 0.006 0.000 2.106 178 E HA -0.152 4.202 4.350 0.008 0.000 0.192 178 E C 1.748 178.299 176.600 -0.082 0.000 0.984 178 E CA 1.164 57.544 56.400 -0.034 0.000 0.806 178 E CB 0.020 29.699 29.700 -0.035 0.000 0.750 178 E HN 0.305 nan 8.360 nan 0.000 0.458 179 K N 0.461 120.778 120.400 -0.137 0.000 2.097 179 K HA -0.066 4.259 4.320 0.008 0.000 0.206 179 K C 2.355 178.837 176.600 -0.197 0.000 1.049 179 K CA 0.757 56.925 56.287 -0.198 0.000 0.933 179 K CB -0.173 32.151 32.500 -0.294 0.000 0.717 179 K HN 0.074 nan 8.250 nan 0.000 0.442 180 L N 1.245 122.356 121.223 -0.186 0.000 2.012 180 L HA -0.251 4.094 4.340 0.008 0.000 0.210 180 L C 1.977 178.797 176.870 -0.084 0.000 1.073 180 L CA 1.129 55.893 54.840 -0.126 0.000 0.748 180 L CB -0.623 41.405 42.059 -0.052 0.000 0.891 180 L HN 0.240 nan 8.230 nan 0.000 0.431 181 N N 0.501 119.166 118.700 -0.058 0.000 2.149 181 N HA -0.194 4.551 4.740 0.008 0.000 0.188 181 N C 1.302 176.778 175.510 -0.056 0.000 1.019 181 N CA 1.480 54.504 53.050 -0.043 0.000 0.857 181 N CB -0.557 37.914 38.487 -0.026 0.000 0.997 181 N HN 0.482 nan 8.380 nan 0.000 0.426 182 N N -0.219 118.434 118.700 -0.078 0.000 2.336 182 N HA 0.146 4.891 4.740 0.008 0.000 0.189 182 N C -0.359 175.086 175.510 -0.107 0.000 1.113 182 N CA -0.214 52.785 53.050 -0.084 0.000 0.858 182 N CB 0.402 38.837 38.487 -0.087 0.000 0.970 182 N HN 0.107 nan 8.380 nan 0.000 0.471 183 L N 2.048 123.198 121.223 -0.122 0.000 2.462 183 L HA 0.120 4.465 4.340 0.008 0.000 0.272 183 L C 0.871 177.681 176.870 -0.100 0.000 1.166 183 L CA -0.200 54.548 54.840 -0.153 0.000 0.880 183 L CB 0.148 42.116 42.059 -0.153 0.000 1.142 183 L HN 0.269 nan 8.230 nan 0.000 0.473 184 E N 6.718 126.852 120.200 -0.110 0.000 2.166 184 E HA 0.495 4.850 4.350 0.008 0.000 0.279 184 E C -0.734 175.867 176.600 0.003 0.000 1.095 184 E CA -0.159 56.210 56.400 -0.051 0.000 0.888 184 E CB 0.302 29.971 29.700 -0.050 0.000 1.041 184 E HN 0.545 nan 8.360 nan 0.000 0.414 185 L N 2.217 123.456 121.223 0.026 0.000 2.410 185 L HA 0.485 4.830 4.340 0.008 0.000 0.270 185 L C 0.690 177.588 176.870 0.047 0.000 0.983 185 L CA -1.178 53.703 54.840 0.069 0.000 0.822 185 L CB 2.498 44.604 42.059 0.078 0.000 1.285 185 L HN 0.656 nan 8.230 nan 0.000 0.409 186 S N -0.280 115.452 115.700 0.052 0.000 2.589 186 S HA 0.085 4.559 4.470 0.008 0.000 0.265 186 S C 0.563 175.183 174.600 0.033 0.000 1.342 186 S CA -0.527 57.693 58.200 0.033 0.000 1.005 186 S CB 1.001 64.217 63.200 0.027 0.000 0.909 186 S HN 0.624 nan 8.310 nan 0.000 0.555 187 D N 1.713 122.127 120.400 0.023 0.000 2.133 187 D HA -0.069 4.576 4.640 0.008 0.000 0.195 187 D C 2.441 178.759 176.300 0.030 0.000 0.997 187 D CA 2.103 56.117 54.000 0.023 0.000 0.840 187 D CB -1.004 39.806 40.800 0.016 0.000 0.947 187 D HN 0.903 nan 8.370 nan 0.000 0.452 188 E N 1.138 121.352 120.200 0.023 0.000 2.051 188 E HA -0.248 4.107 4.350 0.008 0.000 0.192 188 E C 2.000 178.627 176.600 0.046 0.000 0.991 188 E CA 1.561 57.974 56.400 0.021 0.000 0.799 188 E CB -0.997 28.699 29.700 -0.007 0.000 0.748 188 E HN 0.466 nan 8.360 nan 0.000 0.449 189 Q N -0.942 118.887 119.800 0.049 0.000 2.084 189 Q HA -0.138 4.207 4.340 0.008 0.000 0.202 189 Q C 2.543 178.616 176.000 0.122 0.000 0.978 189 Q CA 1.615 57.472 55.803 0.090 0.000 0.844 189 Q CB -0.124 28.672 28.738 0.096 0.000 0.898 189 Q HN 0.517 nan 8.270 nan 0.000 0.426 190 R N 0.565 121.115 120.500 0.084 0.000 2.073 190 R HA -0.159 4.186 4.340 0.008 0.000 0.234 190 R C 1.902 178.238 176.300 0.060 0.000 1.134 190 R CA 1.234 57.372 56.100 0.063 0.000 0.952 190 R CB 0.121 30.444 30.300 0.038 0.000 0.850 190 R HN 0.165 nan 8.270 nan 0.000 0.433 191 E N -0.210 120.030 120.200 0.065 0.000 2.077 191 E HA -0.227 4.128 4.350 0.008 0.000 0.193 191 E C 1.824 178.478 176.600 0.091 0.000 0.989 191 E CA 1.381 57.819 56.400 0.062 0.000 0.800 191 E CB -0.514 29.219 29.700 0.055 0.000 0.746 191 E HN 0.507 nan 8.360 nan 0.000 0.452 192 H N 0.769 119.846 119.070 0.011 0.000 2.321 192 H HA -0.037 4.524 4.556 0.008 0.000 0.300 192 H C 2.202 177.543 175.328 0.021 0.000 1.087 192 H CA 1.648 57.704 56.048 0.014 0.000 1.319 192 H CB -0.378 29.389 29.762 0.008 0.000 1.379 192 H HN 0.118 nan 8.280 nan 0.000 0.501 193 L N -0.447 120.790 121.223 0.024 0.000 2.017 193 L HA -0.158 4.186 4.340 0.008 0.000 0.208 193 L C 2.188 179.026 176.870 -0.053 0.000 1.073 193 L CA 1.386 56.209 54.840 -0.027 0.000 0.745 193 L CB -0.294 41.788 42.059 0.038 0.000 0.894 193 L HN 0.327 nan 8.230 nan 0.000 0.432 194 L N -0.063 121.145 121.223 -0.026 0.000 2.012 194 L HA -0.284 4.060 4.340 0.008 0.000 0.210 194 L C 2.727 179.580 176.870 -0.028 0.000 1.073 194 L CA 1.741 56.565 54.840 -0.026 0.000 0.748 194 L CB -0.661 41.393 42.059 -0.008 0.000 0.891 194 L HN 0.320 nan 8.230 nan 0.000 0.431 195 K N 0.361 120.740 120.400 -0.036 0.000 2.063 195 K HA -0.275 4.050 4.320 0.008 0.000 0.208 195 K C 2.074 178.625 176.600 -0.081 0.000 1.048 195 K CA 1.925 58.185 56.287 -0.045 0.000 0.928 195 K CB 0.021 32.500 32.500 -0.034 0.000 0.713 195 K HN 0.100 nan 8.250 nan 0.000 0.442 196 E N 0.304 120.423 120.200 -0.134 0.000 2.150 196 E HA -0.105 4.249 4.350 0.008 0.000 0.193 196 E C 1.598 178.087 176.600 -0.184 0.000 0.985 196 E CA 1.316 57.626 56.400 -0.151 0.000 0.814 196 E CB -0.147 29.448 29.700 -0.176 0.000 0.752 196 E HN 0.419 nan 8.360 nan 0.000 0.466 197 A N -0.517 122.229 122.820 -0.123 0.000 1.902 197 A HA -0.169 4.155 4.320 0.008 0.000 0.217 197 A C 2.441 180.034 177.584 0.015 0.000 1.181 197 A CA 1.992 53.978 52.037 -0.084 0.000 0.623 197 A CB -1.005 18.008 19.000 0.022 0.000 0.818 197 A HN 0.332 nan 8.150 nan 0.000 0.443 198 T N 0.210 114.797 114.554 0.056 0.000 2.746 198 T HA -0.123 4.232 4.350 0.008 0.000 0.267 198 T C 1.522 176.210 174.700 -0.020 0.000 1.039 198 T CA 1.593 63.750 62.100 0.095 0.000 1.142 198 T CB -0.440 68.453 68.868 0.040 0.000 0.866 198 T HN 0.474 nan 8.240 nan 0.000 0.444 199 D N 1.311 121.635 120.400 -0.125 0.000 2.149 199 D HA -0.048 4.597 4.640 0.008 0.000 0.198 199 D C 2.292 178.402 176.300 -0.317 0.000 0.990 199 D CA 1.227 55.066 54.000 -0.268 0.000 0.839 199 D CB -0.475 40.204 40.800 -0.202 0.000 0.948 199 D HN 0.414 nan 8.370 nan 0.000 0.460 200 A N 0.151 122.813 122.820 -0.263 0.000 1.877 200 A HA -0.153 4.172 4.320 0.008 0.000 0.216 200 A C 2.167 179.534 177.584 -0.361 0.000 1.186 200 A CA 0.998 52.827 52.037 -0.347 0.000 0.620 200 A CB -1.082 17.499 19.000 -0.699 0.000 0.822 200 A HN 0.189 nan 8.150 nan 0.000 0.443 201 F N -0.207 119.616 119.950 -0.212 0.000 2.134 201 F HA -0.180 4.351 4.527 0.007 0.000 0.299 201 F C 2.439 178.146 175.800 -0.154 0.000 1.097 201 F CA 1.407 59.307 58.000 -0.167 0.000 1.264 201 F CB -0.255 38.688 39.000 -0.095 0.000 1.001 201 F HN 0.042 nan 8.300 nan 0.000 0.479 202 V N -0.414 119.490 119.914 -0.017 0.000 2.295 202 V HA -0.320 3.804 4.120 0.008 0.000 0.246 202 V C 2.081 178.047 176.094 -0.214 0.000 1.049 202 V CA 1.777 64.010 62.300 -0.111 0.000 1.024 202 V CB -0.838 30.847 31.823 -0.230 0.000 0.648 202 V HN 0.243 nan 8.190 nan 0.000 0.447 203 F N 0.557 120.313 119.950 -0.323 0.000 2.091 203 F HA -0.219 4.313 4.527 0.007 0.000 0.299 203 F C 2.570 178.010 175.800 -0.600 0.000 1.103 203 F CA 1.845 59.525 58.000 -0.535 0.000 1.228 203 F CB -0.428 37.977 39.000 -0.992 0.000 0.984 203 F HN 0.204 nan 8.300 nan 0.000 0.477 204 N N -0.881 117.540 118.700 -0.465 0.000 2.188 204 N HA -0.225 4.520 4.740 0.008 0.000 0.184 204 N C 1.844 177.074 175.510 -0.466 0.000 1.018 204 N CA 1.134 53.857 53.050 -0.546 0.000 0.858 204 N CB -0.583 37.622 38.487 -0.470 0.000 0.989 204 N HN 0.291 nan 8.380 nan 0.000 0.426 205 H N 1.969 120.906 119.070 -0.220 0.000 2.319 205 H HA -0.074 4.487 4.556 0.007 0.000 0.297 205 H C 1.706 177.027 175.328 -0.012 0.000 1.097 205 H CA 1.753 57.805 56.048 0.007 0.000 1.285 205 H CB -0.011 29.785 29.762 0.057 0.000 1.368 205 H HN 0.339 nan 8.280 nan 0.000 0.495 206 Q N -0.613 119.194 119.800 0.012 0.000 2.167 206 Q HA -0.064 4.281 4.340 0.008 0.000 0.202 206 Q C 2.657 178.651 176.000 -0.010 0.000 0.970 206 Q CA 1.256 57.040 55.803 -0.031 0.000 0.855 206 Q CB 0.170 28.880 28.738 -0.047 0.000 0.911 206 Q HN 0.258 nan 8.270 nan 0.000 0.438 207 V N 0.486 120.344 119.914 -0.093 0.000 2.287 207 V HA -0.268 3.857 4.120 0.008 0.000 0.248 207 V C 1.889 177.964 176.094 -0.030 0.000 1.053 207 V CA 1.802 64.051 62.300 -0.084 0.000 1.027 207 V CB -0.632 31.105 31.823 -0.142 0.000 0.646 207 V HN 0.269 nan 8.190 nan 0.000 0.447 208 F N 0.951 120.939 119.950 0.063 0.000 2.134 208 F HA -0.103 4.428 4.527 0.007 0.000 0.299 208 F C 2.481 178.280 175.800 -0.001 0.000 1.097 208 F CA 0.928 58.941 58.000 0.021 0.000 1.264 208 F CB -1.562 37.592 39.000 0.256 0.000 1.001 208 F HN 0.109 nan 8.300 nan 0.000 0.479 209 A N 0.142 123.126 122.820 0.273 0.000 1.908 209 A HA -0.211 4.114 4.320 0.008 0.000 0.218 209 A C 2.034 179.660 177.584 0.070 0.000 1.181 209 A CA 2.143 54.281 52.037 0.167 0.000 0.627 209 A CB -0.924 18.136 19.000 0.099 0.000 0.818 209 A HN 0.284 nan 8.150 nan 0.000 0.445 210 D N -0.033 120.382 120.400 0.024 0.000 2.097 210 D HA -0.111 4.534 4.640 0.008 0.000 0.195 210 D C 1.890 178.154 176.300 -0.060 0.000 0.989 210 D CA 1.040 55.036 54.000 -0.007 0.000 0.827 210 D CB -0.398 40.399 40.800 -0.004 0.000 0.966 210 D HN 0.443 nan 8.370 nan 0.000 0.456 211 L N 0.189 121.301 121.223 -0.185 0.000 2.131 211 L HA -0.059 4.286 4.340 0.008 0.000 0.210 211 L C 2.312 179.036 176.870 -0.245 0.000 1.092 211 L CA 1.304 55.903 54.840 -0.402 0.000 0.759 211 L CB -0.331 41.087 42.059 -1.067 0.000 0.903 211 L HN 0.094 nan 8.230 nan 0.000 0.435 212 G N -0.806 107.958 108.800 -0.061 0.000 2.880 212 G HA2 -0.049 3.916 3.960 0.008 0.000 0.209 212 G HA3 -0.049 3.916 3.960 0.008 0.000 0.209 212 G C 0.596 175.582 174.900 0.144 0.000 1.157 212 G CA -0.306 44.935 45.100 0.234 0.000 0.779 212 G HN 0.179 nan 8.290 nan 0.000 0.539 213 K N 0.647 121.094 120.400 0.078 0.000 2.412 213 K HA 0.370 4.695 4.320 0.008 0.000 0.284 213 K C 1.218 177.855 176.600 0.062 0.000 1.046 213 K CA 0.672 56.997 56.287 0.064 0.000 0.999 213 K CB 0.677 33.201 32.500 0.041 0.000 0.941 213 K HN 0.185 nan 8.250 nan 0.000 0.474 214 G N 2.393 111.229 108.800 0.060 0.000 2.159 214 G HA2 -0.265 3.700 3.960 0.008 0.000 0.256 214 G HA3 -0.265 3.700 3.960 0.008 0.000 0.256 214 G C 0.241 175.176 174.900 0.058 0.000 0.977 214 G CA -0.150 44.980 45.100 0.051 0.000 0.652 214 G HN 0.453 nan 8.290 nan 0.000 0.531 215 L N 0.000 121.270 121.223 0.078 0.000 2.949 215 L HA 0.000 4.345 4.340 0.008 0.000 0.249 215 L CA 0.000 54.888 54.840 0.080 0.000 0.813 215 L CB 0.000 42.132 42.059 0.122 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502