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 2z68_1_B 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 VFADLGKG 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 3.962 3.960 0.003 0.000 0.244 7 G C 0.000 174.907 174.900 0.012 0.000 0.946 7 G CA 0.000 45.107 45.100 0.012 0.000 0.502 8 L N 0.857 122.084 121.223 0.007 0.000 2.017 8 L HA 0.155 4.497 4.340 0.003 0.000 0.208 8 L C 3.099 179.965 176.870 -0.007 0.000 1.073 8 L CA 3.473 58.311 54.840 -0.004 0.000 0.745 8 L CB -0.922 41.132 42.059 -0.009 0.000 0.894 8 L HN 0.908 nan 8.230 nan 0.000 0.432 9 A N -1.286 121.546 122.820 0.020 0.000 1.908 9 A HA -0.172 4.150 4.320 0.003 0.000 0.218 9 A C 2.283 179.900 177.584 0.055 0.000 1.181 9 A CA 2.142 54.209 52.037 0.049 0.000 0.627 9 A CB -1.087 17.976 19.000 0.105 0.000 0.818 9 A HN 0.319 nan 8.150 nan 0.000 0.445 10 V N -0.279 119.664 119.914 0.048 0.000 2.307 10 V HA -0.243 3.879 4.120 0.003 0.000 0.245 10 V C 2.516 178.632 176.094 0.036 0.000 1.045 10 V CA 2.273 64.603 62.300 0.050 0.000 1.024 10 V CB -0.679 31.168 31.823 0.040 0.000 0.651 10 V HN 0.786 nan 8.190 nan 0.000 0.449 11 E N -0.151 120.060 120.200 0.018 0.000 2.110 11 E HA -0.263 4.089 4.350 0.003 0.000 0.193 11 E C 2.143 178.745 176.600 0.004 0.000 0.988 11 E CA 1.342 57.748 56.400 0.010 0.000 0.804 11 E CB -0.146 29.556 29.700 0.004 0.000 0.745 11 E HN 0.396 nan 8.360 nan 0.000 0.458 12 L N 1.675 122.882 121.223 -0.027 0.000 2.012 12 L HA -0.198 4.144 4.340 0.003 0.000 0.210 12 L C 2.282 179.167 176.870 0.025 0.000 1.073 12 L CA 2.096 56.891 54.840 -0.075 0.000 0.748 12 L CB -0.621 41.278 42.059 -0.268 0.000 0.891 12 L HN 0.037 nan 8.230 nan 0.000 0.431 13 K N -1.118 119.336 120.400 0.090 0.000 2.032 13 K HA -0.228 4.094 4.320 0.003 0.000 0.209 13 K C 2.095 178.761 176.600 0.109 0.000 1.048 13 K CA 1.930 58.323 56.287 0.177 0.000 0.927 13 K CB -0.129 32.478 32.500 0.179 0.000 0.712 13 K HN 0.512 nan 8.250 nan 0.000 0.441 14 Q N -0.325 119.514 119.800 0.064 0.000 2.079 14 Q HA -0.113 4.229 4.340 0.003 0.000 0.200 14 Q C 2.265 178.281 176.000 0.028 0.000 0.974 14 Q CA 1.528 57.353 55.803 0.036 0.000 0.840 14 Q CB -0.067 28.686 28.738 0.025 0.000 0.898 14 Q HN 0.255 nan 8.270 nan 0.000 0.430 15 S N 0.174 115.892 115.700 0.030 0.000 2.383 15 S HA -0.132 4.340 4.470 0.003 0.000 0.229 15 S C 1.926 176.547 174.600 0.035 0.000 1.030 15 S CA 1.709 59.924 58.200 0.025 0.000 1.002 15 S CB -0.210 63.002 63.200 0.020 0.000 0.829 15 S HN 0.624 nan 8.310 nan 0.000 0.467 16 T N -1.343 113.248 114.554 0.061 0.000 3.086 16 T HA 0.528 4.880 4.350 0.003 0.000 0.250 16 T C 1.640 176.309 174.700 -0.052 0.000 1.074 16 T CA 0.614 62.752 62.100 0.062 0.000 0.988 16 T CB 0.055 69.064 68.868 0.235 0.000 0.988 16 T HN 0.319 nan 8.240 nan 0.000 0.530 17 A N 1.958 124.763 122.820 -0.024 0.000 1.892 17 A HA -0.231 4.091 4.320 0.003 0.000 0.218 17 A C 2.418 179.940 177.584 -0.104 0.000 1.188 17 A CA 2.051 54.051 52.037 -0.062 0.000 0.631 17 A CB -1.002 17.974 19.000 -0.040 0.000 0.822 17 A HN 0.595 nan 8.150 nan 0.000 0.447 18 Q N -0.927 118.828 119.800 -0.074 0.000 2.002 18 Q HA -0.142 4.200 4.340 0.003 0.000 0.204 18 Q C 2.314 178.267 176.000 -0.078 0.000 0.988 18 Q CA 1.842 57.600 55.803 -0.074 0.000 0.843 18 Q CB -0.370 28.342 28.738 -0.043 0.000 0.908 18 Q HN 0.628 nan 8.270 nan 0.000 0.420 19 A N -0.257 122.528 122.820 -0.058 0.000 1.933 19 A HA -0.256 4.066 4.320 0.003 0.000 0.218 19 A C 1.840 179.368 177.584 -0.093 0.000 1.175 19 A CA 1.820 53.845 52.037 -0.020 0.000 0.628 19 A CB -1.031 17.998 19.000 0.049 0.000 0.814 19 A HN 0.691 nan 8.150 nan 0.000 0.444 20 H N -0.852 117.904 119.070 -0.523 0.000 2.321 20 H HA -0.164 4.395 4.556 0.004 0.000 0.300 20 H C 2.228 177.348 175.328 -0.346 0.000 1.087 20 H CA 1.481 57.025 56.048 -0.841 0.000 1.319 20 H CB 0.006 29.097 29.762 -1.119 0.000 1.379 20 H HN 0.679 nan 8.280 nan 0.000 0.501 21 E N 0.756 120.823 120.200 -0.221 0.000 2.085 21 E HA -0.205 4.147 4.350 0.003 0.000 0.194 21 E C 2.051 178.506 176.600 -0.241 0.000 0.994 21 E CA 1.358 57.594 56.400 -0.272 0.000 0.801 21 E CB 0.083 29.600 29.700 -0.304 0.000 0.743 21 E HN 0.460 nan 8.360 nan 0.000 0.453 22 K N 0.054 120.355 120.400 -0.164 0.000 2.097 22 K HA -0.086 4.236 4.320 0.003 0.000 0.205 22 K C 2.169 178.579 176.600 -0.315 0.000 1.050 22 K CA 1.023 57.230 56.287 -0.132 0.000 0.938 22 K CB -0.118 32.410 32.500 0.047 0.000 0.718 22 K HN 0.167 nan 8.250 nan 0.000 0.442 23 A N 1.617 124.340 122.820 -0.163 0.000 1.933 23 A HA -0.185 4.137 4.320 0.003 0.000 0.218 23 A C 1.731 179.403 177.584 0.148 0.000 1.175 23 A CA 1.407 53.403 52.037 -0.070 0.000 0.628 23 A CB -0.281 18.866 19.000 0.246 0.000 0.814 23 A HN 0.278 nan 8.150 nan 0.000 0.444 24 E N -1.097 119.211 120.200 0.179 0.000 2.482 24 E HA -0.065 4.287 4.350 0.003 0.000 0.196 24 E C 0.573 177.289 176.600 0.195 0.000 1.047 24 E CA 0.360 56.890 56.400 0.216 0.000 0.869 24 E CB -0.126 29.686 29.700 0.188 0.000 0.836 24 E HN 0.782 nan 8.360 nan 0.000 0.520 25 H N 0.056 119.090 119.070 -0.060 0.000 2.505 25 H HA 0.111 4.668 4.556 0.003 0.000 0.286 25 H C 0.517 175.834 175.328 -0.020 0.000 1.072 25 H CA -0.416 55.606 56.048 -0.044 0.000 1.141 25 H CB 0.560 30.299 29.762 -0.038 0.000 1.550 25 H HN 0.019 nan 8.280 nan 0.000 0.547 26 S N 0.262 116.009 115.700 0.077 0.000 2.560 26 S HA -0.084 4.388 4.470 0.003 0.000 0.284 26 S C 1.574 176.251 174.600 0.127 0.000 1.327 26 S CA 0.085 58.387 58.200 0.170 0.000 1.055 26 S CB 1.825 65.231 63.200 0.344 0.000 0.868 26 S HN 0.254 nan 8.310 nan 0.000 0.506 27 T N 1.843 116.502 114.554 0.174 0.000 2.821 27 T HA -0.113 4.239 4.350 0.003 0.000 0.267 27 T C 1.239 176.002 174.700 0.104 0.000 1.046 27 T CA 1.548 63.716 62.100 0.114 0.000 1.139 27 T CB -0.705 68.237 68.868 0.124 0.000 0.871 27 T HN 0.646 nan 8.240 nan 0.000 0.454 28 F N 1.232 121.207 119.950 0.042 0.000 2.075 28 F HA -0.039 4.492 4.527 0.007 0.000 0.297 28 F C 2.144 177.897 175.800 -0.079 0.000 1.113 28 F CA 1.509 59.517 58.000 0.014 0.000 1.218 28 F CB -0.268 38.779 39.000 0.079 0.000 0.984 28 F HN 0.091 nan 8.300 nan 0.000 0.472 29 M N -0.269 119.251 119.600 -0.133 0.000 2.175 29 M HA -0.148 4.334 4.480 0.003 0.000 0.264 29 M C 2.621 178.777 176.300 -0.240 0.000 1.063 29 M CA 1.642 56.736 55.300 -0.344 0.000 1.119 29 M CB -1.538 30.705 32.600 -0.595 0.000 1.377 29 M HN 0.360 nan 8.290 nan 0.000 0.415 30 S N 0.535 116.138 115.700 -0.161 0.000 2.356 30 S HA -0.171 4.301 4.470 0.003 0.000 0.223 30 S C 1.526 176.045 174.600 -0.135 0.000 1.032 30 S CA 1.699 59.818 58.200 -0.135 0.000 1.005 30 S CB -0.151 62.981 63.200 -0.112 0.000 0.867 30 S HN 0.368 nan 8.310 nan 0.000 0.449 31 D N 0.922 121.234 120.400 -0.145 0.000 2.117 31 D HA -0.063 4.579 4.640 0.003 0.000 0.197 31 D C 1.916 178.121 176.300 -0.158 0.000 0.987 31 D CA 0.890 54.805 54.000 -0.142 0.000 0.829 31 D CB -0.574 40.146 40.800 -0.133 0.000 0.961 31 D HN 0.355 nan 8.370 nan 0.000 0.460 32 L N 0.573 121.636 121.223 -0.268 0.000 1.989 32 L HA -0.130 4.212 4.340 0.003 0.000 0.211 32 L C 2.119 179.004 176.870 0.025 0.000 1.071 32 L CA 1.438 56.176 54.840 -0.170 0.000 0.749 32 L CB -0.481 41.359 42.059 -0.366 0.000 0.890 32 L HN 0.050 nan 8.230 nan 0.000 0.431 33 L N 0.036 121.230 121.223 -0.049 0.000 2.217 33 L HA -0.156 4.186 4.340 0.003 0.000 0.211 33 L C 2.261 179.153 176.870 0.037 0.000 1.107 33 L CA 1.640 56.479 54.840 -0.002 0.000 0.783 33 L CB -0.849 41.184 42.059 -0.044 0.000 0.919 33 L HN 0.559 nan 8.230 nan 0.000 0.442 34 K N -0.597 119.759 120.400 -0.074 0.000 2.444 34 K HA 0.148 4.470 4.320 0.003 0.000 0.193 34 K C 1.067 177.357 176.600 -0.517 0.000 1.024 34 K CA 0.756 56.952 56.287 -0.153 0.000 1.077 34 K CB 0.255 32.683 32.500 -0.120 0.000 0.833 34 K HN 0.149 nan 8.250 nan 0.000 0.517 35 G N 1.964 110.420 108.800 -0.573 0.000 2.141 35 G HA2 -0.247 3.715 3.960 0.003 0.000 0.231 35 G HA3 -0.247 3.715 3.960 0.003 0.000 0.231 35 G C 0.665 175.479 174.900 -0.143 0.000 0.984 35 G CA 0.073 44.727 45.100 -0.744 0.000 0.660 35 G HN 0.375 nan 8.290 nan 0.000 0.525 36 R N -0.750 119.716 120.500 -0.055 0.000 2.276 36 R HA 0.394 4.736 4.340 0.003 0.000 0.196 36 R C 1.764 178.062 176.300 -0.003 0.000 0.961 36 R CA 0.540 56.622 56.100 -0.030 0.000 1.024 36 R CB 0.102 30.364 30.300 -0.063 0.000 0.940 36 R HN 0.478 nan 8.270 nan 0.000 0.480 37 L N -1.593 119.637 121.223 0.013 0.000 2.665 37 L HA 0.575 4.917 4.340 0.003 0.000 0.201 37 L C 0.803 177.449 176.870 -0.374 0.000 1.805 37 L CA -0.504 54.248 54.840 -0.148 0.000 3.015 37 L CB 0.245 42.167 42.059 -0.228 0.000 2.866 37 L HN 0.118 nan 8.230 nan 0.000 0.765 38 G N -1.487 106.821 108.800 -0.820 0.000 2.349 38 G HA2 0.254 4.216 3.960 0.003 0.000 0.294 38 G HA3 0.254 4.216 3.960 0.003 0.000 0.294 38 G C -0.342 174.103 174.900 -0.758 0.000 1.380 38 G CA 0.020 44.485 45.100 -1.058 0.000 0.811 38 G HN 0.111 nan 8.290 nan 0.000 0.519 39 V N 0.763 120.432 119.914 -0.408 0.000 2.392 39 V HA -0.045 4.077 4.120 0.003 0.000 0.249 39 V C 2.982 179.088 176.094 0.021 0.000 1.059 39 V CA 3.697 65.959 62.300 -0.064 0.000 1.051 39 V CB -0.750 31.098 31.823 0.041 0.000 0.658 39 V HN 1.344 nan 8.190 nan 0.000 0.455 40 A N -0.494 122.303 122.820 -0.038 0.000 1.865 40 A HA -0.261 4.061 4.320 0.003 0.000 0.217 40 A C 1.984 179.589 177.584 0.034 0.000 1.191 40 A CA 2.124 54.159 52.037 -0.002 0.000 0.623 40 A CB -0.644 18.350 19.000 -0.010 0.000 0.826 40 A HN 0.626 nan 8.150 nan 0.000 0.444 41 E N -1.098 119.125 120.200 0.039 0.000 2.077 41 E HA -0.124 4.228 4.350 0.003 0.000 0.193 41 E C 1.637 178.396 176.600 0.265 0.000 0.989 41 E CA 1.226 57.733 56.400 0.179 0.000 0.800 41 E CB -0.400 29.379 29.700 0.132 0.000 0.746 41 E HN 0.648 nan 8.360 nan 0.000 0.452 42 F N 1.416 121.376 119.950 0.016 0.000 2.095 42 F HA -0.242 4.289 4.527 0.006 0.000 0.298 42 F C 2.023 177.855 175.800 0.054 0.000 1.104 42 F CA 1.787 59.825 58.000 0.063 0.000 1.232 42 F CB -0.741 38.274 39.000 0.025 0.000 0.987 42 F HN -0.059 nan 8.300 nan 0.000 0.475 43 T N 1.480 115.949 114.554 -0.142 0.000 2.708 43 T HA -0.171 4.181 4.350 0.003 0.000 0.266 43 T C 2.047 176.612 174.700 -0.226 0.000 1.037 43 T CA 1.412 63.349 62.100 -0.271 0.000 1.146 43 T CB -0.246 68.548 68.868 -0.123 0.000 0.865 43 T HN 0.158 nan 8.240 nan 0.000 0.435 44 R N 0.927 121.381 120.500 -0.077 0.000 2.103 44 R HA -0.044 4.298 4.340 0.003 0.000 0.242 44 R C 2.418 178.681 176.300 -0.062 0.000 1.142 44 R CA 0.951 57.026 56.100 -0.043 0.000 0.960 44 R CB -1.373 28.941 30.300 0.022 0.000 0.858 44 R HN 0.365 nan 8.270 nan 0.000 0.439 45 L N 1.620 122.834 121.223 -0.015 0.000 2.017 45 L HA -0.169 4.173 4.340 0.003 0.000 0.208 45 L C 2.146 178.926 176.870 -0.150 0.000 1.073 45 L CA 1.863 56.720 54.840 0.028 0.000 0.745 45 L CB -0.522 41.684 42.059 0.245 0.000 0.894 45 L HN 0.040 nan 8.230 nan 0.000 0.432 46 Q N -0.030 119.536 119.800 -0.390 0.000 2.167 46 Q HA -0.182 4.160 4.340 0.003 0.000 0.202 46 Q C 2.131 177.892 176.000 -0.398 0.000 0.970 46 Q CA 1.634 57.122 55.803 -0.526 0.000 0.855 46 Q CB -0.228 28.048 28.738 -0.770 0.000 0.911 46 Q HN 0.703 nan 8.270 nan 0.000 0.438 47 E N 0.329 120.341 120.200 -0.314 0.000 2.051 47 E HA -0.183 4.169 4.350 0.003 0.000 0.192 47 E C 2.083 178.657 176.600 -0.044 0.000 0.991 47 E CA 0.828 57.114 56.400 -0.190 0.000 0.799 47 E CB 0.099 29.724 29.700 -0.126 0.000 0.748 47 E HN 0.276 nan 8.360 nan 0.000 0.449 48 Q N 0.165 119.931 119.800 -0.056 0.000 2.084 48 Q HA -0.119 4.223 4.340 0.003 0.000 0.202 48 Q C 2.248 178.093 176.000 -0.258 0.000 0.978 48 Q CA 1.378 57.176 55.803 -0.008 0.000 0.844 48 Q CB -0.459 28.337 28.738 0.098 0.000 0.898 48 Q HN 0.264 nan 8.270 nan 0.000 0.426 49 A N 0.142 122.685 122.820 -0.463 0.000 1.940 49 A HA -0.200 4.122 4.320 0.003 0.000 0.219 49 A C 1.890 179.071 177.584 -0.672 0.000 1.176 49 A CA 1.422 52.813 52.037 -1.078 0.000 0.631 49 A CB -1.105 17.523 19.000 -0.620 0.000 0.814 49 A HN 0.548 nan 8.150 nan 0.000 0.446 50 W N 0.746 121.764 121.300 -0.469 0.000 2.338 50 W HA -0.193 4.467 4.660 -0.001 0.000 0.304 50 W C 1.774 178.198 176.519 -0.158 0.000 1.212 50 W CA 2.033 59.222 57.345 -0.261 0.000 1.264 50 W CB -0.389 28.930 29.460 -0.236 0.000 1.142 50 W HN 0.278 nan 8.180 nan 0.000 0.512 51 L N -0.006 121.099 121.223 -0.196 0.000 2.012 51 L HA -0.238 4.104 4.340 0.003 0.000 0.210 51 L C 2.603 179.279 176.870 -0.322 0.000 1.073 51 L CA 2.107 56.775 54.840 -0.286 0.000 0.748 51 L CB -1.463 40.578 42.059 -0.031 0.000 0.891 51 L HN 0.174 nan 8.230 nan 0.000 0.431 52 F N -2.507 117.282 119.950 -0.268 0.000 2.335 52 F HA -0.041 4.485 4.527 -0.001 0.000 0.296 52 F C 2.195 177.703 175.800 -0.487 0.000 1.091 52 F CA 0.269 57.978 58.000 -0.486 0.000 1.399 52 F CB -1.304 37.244 39.000 -0.754 0.000 1.067 52 F HN -0.125 nan 8.300 nan 0.000 0.520 53 Y N 1.690 121.761 120.300 -0.381 0.000 2.224 53 Y HA -0.158 4.393 4.550 0.003 0.000 0.289 53 Y C 2.659 178.422 175.900 -0.229 0.000 1.146 53 Y CA 2.096 60.075 58.100 -0.203 0.000 1.182 53 Y CB -0.972 37.398 38.460 -0.150 0.000 0.983 53 Y HN 0.115 nan 8.280 nan 0.000 0.524 54 T N -0.271 114.108 114.554 -0.292 0.000 2.708 54 T HA -0.255 4.097 4.350 0.003 0.000 0.266 54 T C 2.214 176.783 174.700 -0.217 0.000 1.037 54 T CA 1.388 63.281 62.100 -0.345 0.000 1.146 54 T CB -0.650 67.808 68.868 -0.683 0.000 0.865 54 T HN 0.450 nan 8.240 nan 0.000 0.435 55 A N 1.398 124.073 122.820 -0.242 0.000 1.877 55 A HA -0.032 4.290 4.320 0.003 0.000 0.216 55 A C 2.251 179.734 177.584 -0.169 0.000 1.186 55 A CA 1.413 53.328 52.037 -0.205 0.000 0.620 55 A CB -0.936 17.913 19.000 -0.251 0.000 0.822 55 A HN 0.397 nan 8.150 nan 0.000 0.443 56 L N 0.236 121.344 121.223 -0.192 0.000 2.013 56 L HA -0.211 4.131 4.340 0.003 0.000 0.212 56 L C 2.110 178.999 176.870 0.031 0.000 1.073 56 L CA 2.639 57.407 54.840 -0.121 0.000 0.753 56 L CB -0.760 41.185 42.059 -0.189 0.000 0.890 56 L HN 0.552 nan 8.230 nan 0.000 0.432 57 E N -1.339 118.902 120.200 0.070 0.000 2.208 57 E HA -0.201 4.151 4.350 0.003 0.000 0.193 57 E C 2.136 178.776 176.600 0.067 0.000 0.988 57 E CA 0.847 57.327 56.400 0.133 0.000 0.828 57 E CB -0.061 29.738 29.700 0.165 0.000 0.763 57 E HN 0.654 nan 8.360 nan 0.000 0.478 58 Q N 0.215 120.020 119.800 0.008 0.000 2.079 58 Q HA -0.125 4.217 4.340 0.003 0.000 0.200 58 Q C 2.237 178.239 176.000 0.003 0.000 0.974 58 Q CA 1.320 57.119 55.803 -0.006 0.000 0.840 58 Q CB -0.105 28.609 28.738 -0.041 0.000 0.898 58 Q HN 0.236 nan 8.270 nan 0.000 0.430 59 A N 0.319 123.136 122.820 -0.007 0.000 1.898 59 A HA -0.125 4.197 4.320 0.003 0.000 0.216 59 A C 2.334 179.950 177.584 0.053 0.000 1.181 59 A CA 1.227 53.265 52.037 0.001 0.000 0.620 59 A CB -0.699 18.278 19.000 -0.038 0.000 0.819 59 A HN 0.202 nan 8.150 nan 0.000 0.442 60 V N 0.831 120.809 119.914 0.106 0.000 2.287 60 V HA -0.285 3.837 4.120 0.003 0.000 0.248 60 V C 2.204 178.356 176.094 0.097 0.000 1.053 60 V CA 2.384 64.773 62.300 0.149 0.000 1.027 60 V CB -0.920 31.054 31.823 0.252 0.000 0.646 60 V HN 0.487 nan 8.190 nan 0.000 0.447 61 D N 0.382 120.828 120.400 0.078 0.000 2.123 61 D HA -0.150 4.492 4.640 0.003 0.000 0.196 61 D C 2.228 178.554 176.300 0.043 0.000 0.992 61 D CA 1.763 55.796 54.000 0.055 0.000 0.833 61 D CB -0.398 40.429 40.800 0.044 0.000 0.954 61 D HN 0.452 nan 8.370 nan 0.000 0.455 62 A N 0.386 123.227 122.820 0.035 0.000 1.877 62 A HA -0.130 4.192 4.320 0.003 0.000 0.216 62 A C 2.532 180.138 177.584 0.036 0.000 1.186 62 A CA 1.324 53.376 52.037 0.025 0.000 0.620 62 A CB -0.697 18.309 19.000 0.010 0.000 0.822 62 A HN 0.158 nan 8.150 nan 0.000 0.443 63 V N -0.065 119.880 119.914 0.051 0.000 2.379 63 V HA -0.196 3.926 4.120 0.003 0.000 0.245 63 V C 2.624 178.777 176.094 0.098 0.000 1.044 63 V CA 2.041 64.387 62.300 0.077 0.000 1.036 63 V CB -0.793 31.089 31.823 0.099 0.000 0.664 63 V HN 0.642 nan 8.190 nan 0.000 0.453 64 R N 0.483 121.027 120.500 0.074 0.000 2.083 64 R HA -0.196 4.147 4.340 0.003 0.000 0.237 64 R C 2.284 178.611 176.300 0.046 0.000 1.137 64 R CA 1.824 57.955 56.100 0.052 0.000 0.951 64 R CB -0.469 29.853 30.300 0.037 0.000 0.851 64 R HN 0.478 nan 8.270 nan 0.000 0.434 65 A N 0.479 123.323 122.820 0.041 0.000 1.978 65 A HA -0.173 4.149 4.320 0.003 0.000 0.220 65 A C 2.110 179.716 177.584 0.036 0.000 1.170 65 A CA 1.925 53.981 52.037 0.032 0.000 0.636 65 A CB -0.582 18.433 19.000 0.026 0.000 0.810 65 A HN 0.623 nan 8.150 nan 0.000 0.448 66 S N -1.805 113.924 115.700 0.049 0.000 2.481 66 S HA 0.311 4.783 4.470 0.003 0.000 0.231 66 S C 1.450 176.095 174.600 0.075 0.000 0.996 66 S CA 1.272 59.505 58.200 0.054 0.000 0.942 66 S CB -0.366 62.865 63.200 0.052 0.000 0.768 66 S HN 1.980 nan 8.310 nan 0.000 0.520 67 G N 0.155 109.003 108.800 0.080 0.000 2.144 67 G HA2 -0.217 3.745 3.960 0.003 0.000 0.218 67 G HA3 -0.217 3.745 3.960 0.003 0.000 0.218 67 G C -0.250 174.707 174.900 0.095 0.000 0.988 67 G CA -0.033 45.106 45.100 0.064 0.000 0.659 67 G HN 0.607 nan 8.290 nan 0.000 0.522 68 F N 1.372 121.309 119.950 -0.022 0.000 2.408 68 F HA 0.575 5.104 4.527 0.004 0.000 0.344 68 F C 1.025 176.796 175.800 -0.048 0.000 1.112 68 F CA 0.251 58.234 58.000 -0.027 0.000 1.096 68 F CB 1.402 40.392 39.000 -0.016 0.000 1.129 68 F HN 1.363 nan 8.300 nan 0.000 0.486 69 A N 4.107 126.498 122.820 -0.715 0.000 2.783 69 A HA -0.330 3.992 4.320 0.003 0.000 0.292 69 A C 1.698 179.123 177.584 -0.266 0.000 1.495 69 A CA 1.282 52.989 52.037 -0.550 0.000 0.787 69 A CB -2.594 16.091 19.000 -0.526 0.000 1.017 69 A HN 0.988 nan 8.150 nan 0.000 0.516 70 E N 0.722 120.809 120.200 -0.188 0.000 2.065 70 E HA -0.269 4.083 4.350 0.003 0.000 0.201 70 E C 2.247 178.772 176.600 -0.125 0.000 1.016 70 E CA 2.266 58.598 56.400 -0.113 0.000 0.818 70 E CB -0.173 29.480 29.700 -0.079 0.000 0.749 70 E HN 1.281 nan 8.360 nan 0.000 0.453 71 S N -0.114 115.495 115.700 -0.151 0.000 2.423 71 S HA -0.116 4.356 4.470 0.003 0.000 0.231 71 S C 2.004 176.495 174.600 -0.182 0.000 1.014 71 S CA 0.794 58.908 58.200 -0.144 0.000 0.965 71 S CB -0.322 62.792 63.200 -0.144 0.000 0.785 71 S HN 0.281 nan 8.310 nan 0.000 0.495 72 L N 0.333 121.404 121.223 -0.254 0.000 2.156 72 L HA 0.222 4.564 4.340 0.003 0.000 0.208 72 L C 0.953 177.680 176.870 -0.239 0.000 1.095 72 L CA 0.699 55.333 54.840 -0.343 0.000 0.770 72 L CB -0.279 41.495 42.059 -0.476 0.000 0.914 72 L HN 0.300 nan 8.230 nan 0.000 0.439 73 L N 0.826 121.925 121.223 -0.208 0.000 2.583 73 L HA 0.102 4.444 4.340 0.003 0.000 0.239 73 L C -0.131 176.749 176.870 0.015 0.000 1.347 73 L CA -0.488 54.269 54.840 -0.138 0.000 1.246 73 L CB -0.614 41.371 42.059 -0.124 0.000 1.496 73 L HN 0.025 nan 8.230 nan 0.000 0.413 74 D N 2.895 123.341 120.400 0.077 0.000 2.382 74 D HA 0.048 4.690 4.640 0.003 0.000 0.259 74 D C -1.278 175.060 176.300 0.063 0.000 1.224 74 D CA -1.770 52.283 54.000 0.088 0.000 0.894 74 D CB 1.475 42.389 40.800 0.189 0.000 1.127 74 D HN 0.100 nan 8.370 nan 0.000 0.487 75 P HA -0.053 nan 4.420 nan 0.000 0.225 75 P C 0.911 178.230 177.300 0.031 0.000 1.148 75 P CA 0.582 63.705 63.100 0.038 0.000 0.779 75 P CB 0.086 31.809 31.700 0.038 0.000 0.780 76 A N -0.104 122.741 122.820 0.041 0.000 2.070 76 A HA -0.114 4.208 4.320 0.003 0.000 0.220 76 A C 2.092 179.705 177.584 0.048 0.000 1.159 76 A CA 1.047 53.108 52.037 0.040 0.000 0.656 76 A CB -1.478 17.552 19.000 0.051 0.000 0.800 76 A HN 0.190 nan 8.150 nan 0.000 0.453 77 L N -0.464 120.758 121.223 -0.003 0.000 2.478 77 L HA -0.036 4.306 4.340 0.003 0.000 0.223 77 L C 0.364 177.232 176.870 -0.003 0.000 1.140 77 L CA -0.145 54.676 54.840 -0.033 0.000 0.842 77 L CB -0.651 41.113 42.059 -0.491 0.000 0.953 77 L HN 0.379 nan 8.230 nan 0.000 0.452 78 N N 0.719 119.422 118.700 0.004 0.000 2.359 78 N HA -0.068 4.674 4.740 0.003 0.000 0.261 78 N C 0.774 176.321 175.510 0.061 0.000 1.267 78 N CA -0.169 52.940 53.050 0.098 0.000 0.864 78 N CB 0.562 39.095 38.487 0.077 0.000 1.063 78 N HN 0.130 nan 8.380 nan 0.000 0.474 79 R N 2.038 122.610 120.500 0.120 0.000 2.279 79 R HA 0.115 4.457 4.340 0.003 0.000 0.195 79 R C 1.624 177.936 176.300 0.020 0.000 0.905 79 R CA 0.150 56.203 56.100 -0.077 0.000 1.044 79 R CB -0.499 29.587 30.300 -0.356 0.000 1.056 79 R HN 0.589 nan 8.270 nan 0.000 0.535 80 A N 1.818 124.704 122.820 0.109 0.000 1.883 80 A HA -0.190 4.132 4.320 0.003 0.000 0.217 80 A C 1.914 179.674 177.584 0.292 0.000 1.186 80 A CA 1.533 53.670 52.037 0.167 0.000 0.624 80 A CB -0.298 18.743 19.000 0.067 0.000 0.822 80 A HN 0.320 nan 8.150 nan 0.000 0.444 81 E N -0.483 119.834 120.200 0.194 0.000 2.072 81 E HA -0.106 4.246 4.350 0.003 0.000 0.191 81 E C 1.983 178.654 176.600 0.118 0.000 0.985 81 E CA 1.178 57.686 56.400 0.180 0.000 0.801 81 E CB -0.294 29.476 29.700 0.117 0.000 0.750 81 E HN 0.384 nan 8.360 nan 0.000 0.452 82 V N 1.412 121.362 119.914 0.059 0.000 2.295 82 V HA -0.238 3.884 4.120 0.003 0.000 0.246 82 V C 2.253 178.355 176.094 0.013 0.000 1.049 82 V CA 1.283 63.589 62.300 0.009 0.000 1.024 82 V CB -0.363 31.417 31.823 -0.072 0.000 0.648 82 V HN 0.232 nan 8.190 nan 0.000 0.447 83 L N 0.711 121.960 121.223 0.044 0.000 2.046 83 L HA -0.098 4.244 4.340 0.003 0.000 0.208 83 L C 2.509 179.284 176.870 -0.159 0.000 1.077 83 L CA 2.312 57.131 54.840 -0.035 0.000 0.747 83 L CB -1.270 40.798 42.059 0.015 0.000 0.896 83 L HN 0.273 nan 8.230 nan 0.000 0.432 84 A N -0.806 121.988 122.820 -0.044 0.000 1.908 84 A HA -0.213 4.109 4.320 0.003 0.000 0.218 84 A C 2.328 179.879 177.584 -0.056 0.000 1.181 84 A CA 1.491 53.441 52.037 -0.145 0.000 0.627 84 A CB -0.450 18.633 19.000 0.138 0.000 0.818 84 A HN 0.373 nan 8.150 nan 0.000 0.445 85 R N 0.084 120.581 120.500 -0.005 0.000 2.092 85 R HA -0.098 4.244 4.340 0.003 0.000 0.231 85 R C 1.527 177.799 176.300 -0.046 0.000 1.119 85 R CA 1.452 57.555 56.100 0.004 0.000 0.970 85 R CB -0.937 29.374 30.300 0.019 0.000 0.864 85 R HN 0.544 nan 8.270 nan 0.000 0.440 86 D N 0.840 121.187 120.400 -0.089 0.000 2.123 86 D HA -0.132 4.510 4.640 0.003 0.000 0.196 86 D C 2.077 178.248 176.300 -0.214 0.000 0.992 86 D CA 0.938 54.875 54.000 -0.105 0.000 0.833 86 D CB -0.187 40.556 40.800 -0.095 0.000 0.954 86 D HN 0.174 nan 8.370 nan 0.000 0.455 87 L N 0.698 121.660 121.223 -0.435 0.000 2.141 87 L HA -0.132 4.210 4.340 0.003 0.000 0.209 87 L C 1.921 178.528 176.870 -0.439 0.000 1.094 87 L CA 0.790 55.185 54.840 -0.742 0.000 0.763 87 L CB -0.231 40.789 42.059 -1.732 0.000 0.908 87 L HN -0.104 nan 8.230 nan 0.000 0.437 88 D N 0.718 121.067 120.400 -0.086 0.000 2.123 88 D HA -0.191 4.451 4.640 0.003 0.000 0.196 88 D C 2.422 178.748 176.300 0.042 0.000 0.992 88 D CA 1.931 56.020 54.000 0.148 0.000 0.833 88 D CB 0.010 40.898 40.800 0.147 0.000 0.954 88 D HN 0.316 nan 8.370 nan 0.000 0.455 89 K N 0.809 121.203 120.400 -0.009 0.000 2.031 89 K HA 0.003 4.325 4.320 0.003 0.000 0.205 89 K C 2.375 178.972 176.600 -0.003 0.000 1.049 89 K CA 0.762 57.050 56.287 0.002 0.000 0.939 89 K CB -1.160 31.345 32.500 0.008 0.000 0.717 89 K HN 0.155 nan 8.250 nan 0.000 0.438 90 L N 0.913 122.112 121.223 -0.040 0.000 2.083 90 L HA -0.139 4.203 4.340 0.003 0.000 0.209 90 L C 1.952 178.806 176.870 -0.027 0.000 1.083 90 L CA 1.108 55.930 54.840 -0.031 0.000 0.752 90 L CB -0.130 41.881 42.059 -0.080 0.000 0.899 90 L HN 0.431 nan 8.230 nan 0.000 0.433 91 N N -0.808 117.872 118.700 -0.033 0.000 2.325 91 N HA 0.041 4.783 4.740 0.003 0.000 0.182 91 N C 1.480 177.023 175.510 0.054 0.000 1.088 91 N CA 1.029 54.093 53.050 0.024 0.000 0.879 91 N CB 1.096 39.631 38.487 0.080 0.000 0.983 91 N HN 0.388 nan 8.380 nan 0.000 0.471 92 G N 0.672 109.502 108.800 0.049 0.000 2.225 92 G HA2 -0.282 3.680 3.960 0.003 0.000 0.254 92 G HA3 -0.282 3.680 3.960 0.003 0.000 0.254 92 G C 0.202 175.131 174.900 0.049 0.000 0.988 92 G CA 0.766 45.891 45.100 0.042 0.000 0.625 92 G HN 0.691 nan 8.290 nan 0.000 0.527 93 S N -1.962 113.787 115.700 0.080 0.000 2.703 93 S HA 0.661 5.133 4.470 0.003 0.000 0.273 93 S C 0.849 175.504 174.600 0.092 0.000 1.178 93 S CA 0.789 59.023 58.200 0.057 0.000 0.838 93 S CB 0.773 63.980 63.200 0.013 0.000 1.178 93 S HN 1.595 nan 8.310 nan 0.000 0.494 94 S N -0.280 115.385 115.700 -0.059 0.000 2.650 94 S HA 0.061 4.533 4.470 0.003 0.000 0.219 94 S C 1.257 175.575 174.600 -0.471 0.000 0.960 94 S CA 0.789 58.794 58.200 -0.325 0.000 0.925 94 S CB -0.783 62.230 63.200 -0.311 0.000 0.775 94 S HN 0.855 nan 8.310 nan 0.000 0.525 95 E N 2.646 122.732 120.200 -0.189 0.000 2.171 95 E HA -0.217 4.135 4.350 0.003 0.000 0.197 95 E C 1.810 178.320 176.600 -0.150 0.000 0.997 95 E CA 1.495 57.812 56.400 -0.137 0.000 0.810 95 E CB -1.371 28.312 29.700 -0.027 0.000 0.738 95 E HN 0.885 nan 8.360 nan 0.000 0.467 96 W N 1.497 122.728 121.300 -0.115 0.000 2.350 96 W HA -0.070 4.590 4.660 0.000 0.000 0.289 96 W C 1.534 177.966 176.519 -0.146 0.000 1.215 96 W CA 1.016 58.282 57.345 -0.131 0.000 1.236 96 W CB -0.828 28.529 29.460 -0.172 0.000 1.130 96 W HN 0.030 nan 8.180 nan 0.000 0.541 97 R N 1.324 121.308 120.500 -0.861 0.000 2.103 97 R HA -0.164 4.178 4.340 0.003 0.000 0.242 97 R C 2.569 178.707 176.300 -0.270 0.000 1.142 97 R CA 2.766 58.395 56.100 -0.784 0.000 0.960 97 R CB -0.701 28.995 30.300 -1.006 0.000 0.858 97 R HN 0.284 nan 8.270 nan 0.000 0.439 98 S N -0.329 115.244 115.700 -0.212 0.000 2.548 98 S HA 0.041 4.513 4.470 0.003 0.000 0.215 98 S C 1.775 176.354 174.600 -0.036 0.000 0.976 98 S CA -0.038 58.102 58.200 -0.098 0.000 0.908 98 S CB 0.294 63.434 63.200 -0.100 0.000 0.781 98 S HN 0.253 nan 8.310 nan 0.000 0.519 99 R N 1.605 122.097 120.500 -0.015 0.000 2.075 99 R HA 0.278 4.620 4.340 0.003 0.000 0.220 99 R C 1.114 177.452 176.300 0.062 0.000 1.118 99 R CA 0.502 56.619 56.100 0.029 0.000 0.986 99 R CB -0.325 30.002 30.300 0.045 0.000 0.884 99 R HN 0.631 nan 8.270 nan 0.000 0.439 100 I N 1.079 121.713 120.570 0.107 0.000 2.836 100 I HA 0.220 4.392 4.170 0.003 0.000 0.285 100 I C -1.040 175.145 176.117 0.113 0.000 1.174 100 I CA -0.189 61.189 61.300 0.130 0.000 1.405 100 I CB 1.298 39.420 38.000 0.203 0.000 1.385 100 I HN 0.021 nan 8.210 nan 0.000 0.594 101 T N 2.983 117.594 114.554 0.095 0.000 2.916 101 T HA 0.658 5.010 4.350 0.003 0.000 0.305 101 T C -0.243 174.504 174.700 0.078 0.000 1.119 101 T CA -0.598 61.551 62.100 0.081 0.000 1.008 101 T CB 1.549 70.450 68.868 0.055 0.000 1.129 101 T HN 0.927 nan 8.240 nan 0.000 0.480 102 A N 2.484 125.348 122.820 0.074 0.000 2.520 102 A HA 0.549 4.871 4.320 0.003 0.000 0.245 102 A C 0.970 178.588 177.584 0.058 0.000 1.072 102 A CA -0.386 51.693 52.037 0.070 0.000 0.761 102 A CB -0.388 18.645 19.000 0.055 0.000 1.004 102 A HN 1.181 nan 8.150 nan 0.000 0.499 103 S N 2.884 118.622 115.700 0.062 0.000 2.580 103 S HA 0.228 4.700 4.470 0.003 0.000 0.266 103 S C -1.755 172.875 174.600 0.049 0.000 1.354 103 S CA -0.449 57.780 58.200 0.049 0.000 1.008 103 S CB 0.176 63.403 63.200 0.044 0.000 0.898 103 S HN 0.469 nan 8.310 nan 0.000 0.555 104 P HA -0.126 nan 4.420 nan 0.000 0.216 104 P C 1.619 178.951 177.300 0.054 0.000 1.153 104 P CA 2.169 65.293 63.100 0.040 0.000 0.858 104 P CB -0.283 31.436 31.700 0.031 0.000 0.789 105 A N -0.915 121.939 122.820 0.056 0.000 1.933 105 A HA -0.146 4.176 4.320 0.003 0.000 0.218 105 A C 2.313 179.961 177.584 0.106 0.000 1.175 105 A CA 1.721 53.804 52.037 0.076 0.000 0.628 105 A CB -1.626 17.400 19.000 0.044 0.000 0.814 105 A HN 0.053 nan 8.150 nan 0.000 0.444 106 V N 0.089 120.069 119.914 0.110 0.000 2.453 106 V HA -0.221 3.901 4.120 0.003 0.000 0.247 106 V C 2.368 178.504 176.094 0.070 0.000 1.048 106 V CA 1.692 64.079 62.300 0.145 0.000 1.049 106 V CB -0.654 31.276 31.823 0.178 0.000 0.672 106 V HN 0.564 nan 8.190 nan 0.000 0.457 107 I N 0.305 120.905 120.570 0.050 0.000 2.118 107 I HA -0.286 3.886 4.170 0.003 0.000 0.241 107 I C 2.313 178.432 176.117 0.002 0.000 1.070 107 I CA 1.848 63.160 61.300 0.019 0.000 1.327 107 I CB -0.490 37.526 38.000 0.026 0.000 1.034 107 I HN 0.318 nan 8.210 nan 0.000 0.405 108 D N -0.207 120.218 120.400 0.041 0.000 2.117 108 D HA -0.221 4.421 4.640 0.003 0.000 0.197 108 D C 1.968 178.172 176.300 -0.161 0.000 0.987 108 D CA 1.255 55.289 54.000 0.056 0.000 0.829 108 D CB -0.359 40.580 40.800 0.231 0.000 0.961 108 D HN 0.310 nan 8.370 nan 0.000 0.460 109 Y N 1.808 121.833 120.300 -0.458 0.000 2.163 109 Y HA -0.153 4.398 4.550 0.002 0.000 0.288 109 Y C 2.299 177.838 175.900 -0.602 0.000 1.136 109 Y CA 0.486 58.027 58.100 -0.933 0.000 1.147 109 Y CB -0.692 37.404 38.460 -0.606 0.000 0.987 109 Y HN -0.211 nan 8.280 nan 0.000 0.509 110 V N 1.217 120.973 119.914 -0.263 0.000 2.332 110 V HA -0.360 3.762 4.120 0.003 0.000 0.248 110 V C 2.291 178.257 176.094 -0.213 0.000 1.055 110 V CA 2.125 64.267 62.300 -0.264 0.000 1.038 110 V CB -0.788 30.936 31.823 -0.165 0.000 0.651 110 V HN 0.386 nan 8.190 nan 0.000 0.450 111 N N 0.183 118.789 118.700 -0.157 0.000 2.061 111 N HA -0.218 4.524 4.740 0.003 0.000 0.193 111 N C 1.958 177.391 175.510 -0.128 0.000 1.030 111 N CA 1.795 54.780 53.050 -0.108 0.000 0.856 111 N CB -0.515 37.941 38.487 -0.052 0.000 1.023 111 N HN 0.385 nan 8.380 nan 0.000 0.424 112 R N 1.144 121.529 120.500 -0.192 0.000 2.083 112 R HA 0.036 4.378 4.340 0.003 0.000 0.237 112 R C 2.150 178.313 176.300 -0.228 0.000 1.137 112 R CA 1.151 57.147 56.100 -0.174 0.000 0.951 112 R CB -0.799 29.348 30.300 -0.254 0.000 0.851 112 R HN 0.257 nan 8.270 nan 0.000 0.434 113 L N 0.096 121.123 121.223 -0.326 0.000 2.083 113 L HA -0.120 4.222 4.340 0.003 0.000 0.209 113 L C 2.313 179.064 176.870 -0.199 0.000 1.083 113 L CA 1.702 56.345 54.840 -0.327 0.000 0.752 113 L CB -0.448 41.378 42.059 -0.388 0.000 0.899 113 L HN 0.328 nan 8.230 nan 0.000 0.433 114 E N 0.038 120.139 120.200 -0.164 0.000 2.106 114 E HA -0.214 4.138 4.350 0.003 0.000 0.192 114 E C 2.051 178.604 176.600 -0.078 0.000 0.984 114 E CA 1.043 57.378 56.400 -0.108 0.000 0.806 114 E CB 0.009 29.653 29.700 -0.094 0.000 0.750 114 E HN 0.528 nan 8.360 nan 0.000 0.458 115 E N 0.704 120.860 120.200 -0.074 0.000 2.110 115 E HA -0.158 4.194 4.350 0.003 0.000 0.193 115 E C 2.054 178.633 176.600 -0.036 0.000 0.988 115 E CA 0.785 57.160 56.400 -0.041 0.000 0.804 115 E CB -0.043 29.646 29.700 -0.018 0.000 0.745 115 E HN 0.253 nan 8.360 nan 0.000 0.458 116 I N 0.819 121.355 120.570 -0.056 0.000 2.226 116 I HA -0.286 3.886 4.170 0.003 0.000 0.245 116 I C 2.725 178.818 176.117 -0.040 0.000 1.100 116 I CA 1.048 62.322 61.300 -0.043 0.000 1.374 116 I CB -0.232 37.716 38.000 -0.087 0.000 1.057 116 I HN 0.064 nan 8.210 nan 0.000 0.413 117 R N 1.055 121.522 120.500 -0.054 0.000 2.070 117 R HA -0.206 4.136 4.340 0.003 0.000 0.233 117 R C 1.862 178.144 176.300 -0.030 0.000 1.137 117 R CA 2.207 58.284 56.100 -0.039 0.000 0.945 117 R CB -0.268 30.003 30.300 -0.047 0.000 0.845 117 R HN 0.264 nan 8.270 nan 0.000 0.430 118 D N 0.325 120.706 120.400 -0.033 0.000 2.144 118 D HA -0.127 4.515 4.640 0.003 0.000 0.199 118 D C 1.021 177.307 176.300 -0.023 0.000 0.984 118 D CA 1.403 55.388 54.000 -0.026 0.000 0.834 118 D CB -0.332 40.452 40.800 -0.026 0.000 0.955 118 D HN 0.449 nan 8.370 nan 0.000 0.465 119 N N -0.445 118.241 118.700 -0.024 0.000 2.336 119 N HA 0.071 4.813 4.740 0.003 0.000 0.189 119 N C -0.266 175.225 175.510 -0.032 0.000 1.113 119 N CA -0.054 52.981 53.050 -0.025 0.000 0.858 119 N CB 0.928 39.403 38.487 -0.020 0.000 0.970 119 N HN -0.211 nan 8.380 nan 0.000 0.471 120 V N 1.326 121.221 119.914 -0.031 0.000 5.726 120 V HA -0.235 3.887 4.120 0.003 0.000 0.260 120 V C -0.283 175.768 176.094 -0.073 0.000 0.657 120 V CA 0.883 63.159 62.300 -0.039 0.000 0.584 120 V CB -1.573 30.231 31.823 -0.032 0.000 0.241 120 V HN 0.457 nan 8.190 nan 0.000 0.652 121 D N 1.476 121.842 120.400 -0.056 0.000 2.494 121 D HA 0.450 5.092 4.640 0.003 0.000 0.217 121 D C 1.371 177.599 176.300 -0.120 0.000 1.153 121 D CA 0.636 54.601 54.000 -0.059 0.000 0.954 121 D CB 1.022 41.850 40.800 0.047 0.000 1.034 121 D HN 0.366 nan 8.370 nan 0.000 0.518 122 G N 4.058 112.648 108.800 -0.350 0.000 2.514 122 G HA2 -0.224 3.738 3.960 0.003 0.000 0.217 122 G HA3 -0.224 3.738 3.960 0.003 0.000 0.217 122 G C -0.742 173.988 174.900 -0.282 0.000 1.198 122 G CA 0.456 45.205 45.100 -0.585 0.000 0.780 122 G HN 0.427 nan 8.290 nan 0.000 0.565 123 P HA -0.072 nan 4.420 nan 0.000 0.216 123 P C 2.237 179.534 177.300 -0.004 0.000 1.153 123 P CA 2.138 65.246 63.100 0.013 0.000 0.858 123 P CB -0.185 31.542 31.700 0.046 0.000 0.789 124 A N -0.090 122.692 122.820 -0.064 0.000 1.902 124 A HA -0.181 4.141 4.320 0.003 0.000 0.217 124 A C 2.159 179.831 177.584 0.148 0.000 1.181 124 A CA 1.341 53.342 52.037 -0.060 0.000 0.623 124 A CB -1.733 17.265 19.000 -0.004 0.000 0.818 124 A HN 0.145 nan 8.150 nan 0.000 0.443 125 L N 0.310 121.605 121.223 0.119 0.000 2.046 125 L HA -0.123 4.219 4.340 0.003 0.000 0.208 125 L C 2.401 179.428 176.870 0.262 0.000 1.077 125 L CA 2.155 57.099 54.840 0.174 0.000 0.747 125 L CB -0.923 41.208 42.059 0.121 0.000 0.896 125 L HN 0.260 nan 8.230 nan 0.000 0.432 126 V N 0.759 120.810 119.914 0.228 0.000 2.332 126 V HA -0.277 3.845 4.120 0.003 0.000 0.248 126 V C 3.032 179.295 176.094 0.281 0.000 1.055 126 V CA 1.556 64.004 62.300 0.247 0.000 1.038 126 V CB -1.180 30.769 31.823 0.209 0.000 0.651 126 V HN 0.597 nan 8.190 nan 0.000 0.450 127 A N -1.014 121.906 122.820 0.166 0.000 1.883 127 A HA -0.276 4.046 4.320 0.003 0.000 0.217 127 A C 2.136 179.761 177.584 0.067 0.000 1.186 127 A CA 2.001 54.076 52.037 0.064 0.000 0.624 127 A CB -0.812 18.148 19.000 -0.067 0.000 0.822 127 A HN 0.680 nan 8.150 nan 0.000 0.444 128 H N -2.165 116.975 119.070 0.117 0.000 2.423 128 H HA -0.112 4.447 4.556 0.005 0.000 0.297 128 H C 2.091 177.489 175.328 0.117 0.000 1.075 128 H CA 1.520 57.613 56.048 0.076 0.000 1.342 128 H CB -0.261 29.539 29.762 0.063 0.000 1.395 128 H HN 0.706 nan 8.280 nan 0.000 0.530 129 H N 0.331 119.575 119.070 0.289 0.000 2.321 129 H HA -0.180 4.378 4.556 0.003 0.000 0.300 129 H C 2.203 177.770 175.328 0.397 0.000 1.087 129 H CA 1.695 57.990 56.048 0.411 0.000 1.319 129 H CB -0.272 29.775 29.762 0.475 0.000 1.379 129 H HN 0.332 nan 8.280 nan 0.000 0.501 130 Y N 1.315 121.842 120.300 0.379 0.000 2.097 130 Y HA -0.252 4.300 4.550 0.003 0.000 0.282 130 Y C 2.622 178.492 175.900 -0.050 0.000 1.152 130 Y CA 2.021 60.236 58.100 0.191 0.000 1.136 130 Y CB -0.687 37.898 38.460 0.209 0.000 0.975 130 Y HN -0.030 nan 8.280 nan 0.000 0.498 131 V N 1.059 120.903 119.914 -0.116 0.000 2.287 131 V HA -0.314 3.808 4.120 0.003 0.000 0.248 131 V C 2.556 178.451 176.094 -0.332 0.000 1.053 131 V CA 2.247 64.259 62.300 -0.480 0.000 1.027 131 V CB -0.587 30.772 31.823 -0.773 0.000 0.646 131 V HN 0.352 nan 8.190 nan 0.000 0.447 132 R N -0.989 119.365 120.500 -0.245 0.000 2.051 132 R HA -0.021 4.321 4.340 0.003 0.000 0.225 132 R C 2.216 178.429 176.300 -0.144 0.000 1.155 132 R CA 1.608 57.582 56.100 -0.211 0.000 0.945 132 R CB -1.078 28.950 30.300 -0.453 0.000 0.840 132 R HN 0.549 nan 8.270 nan 0.000 0.432 133 Y N 0.629 120.899 120.300 -0.051 0.000 2.263 133 Y HA -0.089 4.464 4.550 0.004 0.000 0.292 133 Y C 2.199 177.957 175.900 -0.237 0.000 1.130 133 Y CA 0.523 58.561 58.100 -0.104 0.000 1.179 133 Y CB -0.547 37.777 38.460 -0.227 0.000 0.998 133 Y HN -0.051 nan 8.280 nan 0.000 0.532 134 L N -0.112 120.975 121.223 -0.227 0.000 2.156 134 L HA 0.006 4.348 4.340 0.003 0.000 0.208 134 L C 2.385 179.127 176.870 -0.214 0.000 1.095 134 L CA 1.720 56.336 54.840 -0.373 0.000 0.770 134 L CB -1.142 40.509 42.059 -0.681 0.000 0.914 134 L HN 0.221 nan 8.230 nan 0.000 0.439 135 G N -1.041 107.673 108.800 -0.144 0.000 2.446 135 G HA2 -0.276 3.686 3.960 0.003 0.000 0.217 135 G HA3 -0.276 3.686 3.960 0.003 0.000 0.217 135 G C 1.271 176.255 174.900 0.140 0.000 1.168 135 G CA 0.890 46.011 45.100 0.036 0.000 0.771 135 G HN 0.376 nan 8.290 nan 0.000 0.551 136 D N 0.562 121.066 120.400 0.172 0.000 2.117 136 D HA -0.061 4.581 4.640 0.003 0.000 0.197 136 D C 2.638 179.046 176.300 0.181 0.000 0.987 136 D CA 0.556 54.727 54.000 0.285 0.000 0.829 136 D CB -0.305 40.696 40.800 0.335 0.000 0.961 136 D HN 0.312 nan 8.370 nan 0.000 0.460 137 L N 0.423 121.608 121.223 -0.063 0.000 2.141 137 L HA -0.090 4.252 4.340 0.003 0.000 0.209 137 L C 2.442 179.289 176.870 -0.038 0.000 1.094 137 L CA 0.735 55.464 54.840 -0.185 0.000 0.763 137 L CB -0.154 41.692 42.059 -0.355 0.000 0.908 137 L HN -0.082 nan 8.230 nan 0.000 0.437 138 S N -0.780 114.919 115.700 -0.001 0.000 2.362 138 S HA 0.035 4.507 4.470 0.003 0.000 0.221 138 S C 1.630 176.268 174.600 0.063 0.000 1.032 138 S CA 1.260 59.476 58.200 0.027 0.000 0.973 138 S CB 0.217 63.435 63.200 0.029 0.000 0.849 138 S HN 0.577 nan 8.310 nan 0.000 0.465 139 G N -0.440 108.424 108.800 0.107 0.000 2.800 139 G HA2 0.281 4.243 3.960 0.003 0.000 0.180 139 G HA3 0.281 4.243 3.960 0.003 0.000 0.180 139 G C 1.120 176.109 174.900 0.147 0.000 1.297 139 G CA 0.442 45.608 45.100 0.110 0.000 0.884 139 G HN 0.473 nan 8.290 nan 0.000 0.869 140 G N 1.050 110.005 108.800 0.259 0.000 2.532 140 G HA2 -0.203 3.759 3.960 0.003 0.000 0.222 140 G HA3 -0.203 3.759 3.960 0.003 0.000 0.222 140 G C 1.637 176.632 174.900 0.159 0.000 1.102 140 G CA 1.203 46.542 45.100 0.399 0.000 0.742 140 G HN 0.366 nan 8.290 nan 0.000 0.577 141 Q N 0.047 119.931 119.800 0.140 0.000 2.167 141 Q HA -0.010 4.332 4.340 0.003 0.000 0.202 141 Q C 2.910 178.877 176.000 -0.056 0.000 0.970 141 Q CA 0.833 56.671 55.803 0.059 0.000 0.855 141 Q CB -0.600 28.185 28.738 0.078 0.000 0.911 141 Q HN 0.465 nan 8.270 nan 0.000 0.438 142 V N 1.069 120.952 119.914 -0.052 0.000 2.453 142 V HA -0.203 3.919 4.120 0.003 0.000 0.247 142 V C 2.310 178.300 176.094 -0.173 0.000 1.048 142 V CA 1.124 63.369 62.300 -0.092 0.000 1.049 142 V CB -0.542 31.251 31.823 -0.050 0.000 0.672 142 V HN 0.234 nan 8.190 nan 0.000 0.457 143 I N 0.846 121.292 120.570 -0.207 0.000 2.127 143 I HA -0.286 3.886 4.170 0.003 0.000 0.241 143 I C 2.764 178.583 176.117 -0.496 0.000 1.075 143 I CA 1.731 62.846 61.300 -0.310 0.000 1.334 143 I CB -0.731 37.111 38.000 -0.263 0.000 1.040 143 I HN 0.298 nan 8.210 nan 0.000 0.405 144 A N 0.733 123.137 122.820 -0.694 0.000 1.917 144 A HA -0.290 4.032 4.320 0.003 0.000 0.219 144 A C 2.395 179.803 177.584 -0.293 0.000 1.182 144 A CA 2.238 53.974 52.037 -0.502 0.000 0.633 144 A CB -0.710 18.128 19.000 -0.270 0.000 0.819 144 A HN 0.354 nan 8.150 nan 0.000 0.448 145 R N -1.650 118.705 120.500 -0.241 0.000 2.081 145 R HA -0.095 4.247 4.340 0.003 0.000 0.235 145 R C 1.990 178.115 176.300 -0.291 0.000 1.131 145 R CA 1.856 57.831 56.100 -0.209 0.000 0.960 145 R CB -0.267 29.934 30.300 -0.166 0.000 0.856 145 R HN 0.392 nan 8.270 nan 0.000 0.436 146 M N -0.383 119.014 119.600 -0.340 0.000 2.254 146 M HA -0.035 4.447 4.480 0.003 0.000 0.265 146 M C 1.836 177.851 176.300 -0.477 0.000 1.066 146 M CA 1.306 56.315 55.300 -0.486 0.000 1.123 146 M CB -0.499 31.867 32.600 -0.390 0.000 1.388 146 M HN 0.175 nan 8.290 nan 0.000 0.425 147 M N -0.419 118.955 119.600 -0.376 0.000 2.175 147 M HA -0.146 4.336 4.480 0.003 0.000 0.264 147 M C 2.064 178.218 176.300 -0.242 0.000 1.063 147 M CA 1.401 56.503 55.300 -0.331 0.000 1.119 147 M CB -1.367 30.867 32.600 -0.609 0.000 1.377 147 M HN 0.361 nan 8.290 nan 0.000 0.415 148 Q N 0.905 120.562 119.800 -0.237 0.000 2.016 148 Q HA -0.126 4.216 4.340 0.003 0.000 0.200 148 Q C 2.128 178.020 176.000 -0.181 0.000 0.978 148 Q CA 1.383 57.090 55.803 -0.161 0.000 0.833 148 Q CB -0.056 28.600 28.738 -0.137 0.000 0.895 148 Q HN 0.468 nan 8.270 nan 0.000 0.427 149 R N -0.697 119.639 120.500 -0.273 0.000 2.075 149 R HA -0.109 4.233 4.340 0.003 0.000 0.232 149 R C 2.241 178.379 176.300 -0.269 0.000 1.126 149 R CA 1.245 57.175 56.100 -0.282 0.000 0.963 149 R CB -0.405 29.675 30.300 -0.368 0.000 0.858 149 R HN 0.440 nan 8.270 nan 0.000 0.435 150 H N -0.889 117.940 119.070 -0.401 0.000 2.372 150 H HA -0.021 4.537 4.556 0.003 0.000 0.301 150 H C 1.207 176.255 175.328 -0.466 0.000 1.065 150 H CA 1.132 56.824 56.048 -0.594 0.000 1.364 150 H CB -0.057 29.019 29.762 -1.143 0.000 1.406 150 H HN 0.329 nan 8.280 nan 0.000 0.521 151 Y N -1.253 119.061 120.300 0.023 0.000 2.481 151 Y HA 0.294 4.847 4.550 0.004 0.000 0.247 151 Y C 1.566 177.450 175.900 -0.027 0.000 1.151 151 Y CA -0.017 58.076 58.100 -0.011 0.000 1.238 151 Y CB 0.997 39.438 38.460 -0.032 0.000 1.179 151 Y HN 0.209 nan 8.280 nan 0.000 0.524 152 G N 1.500 110.329 108.800 0.048 0.000 2.249 152 G HA2 -0.291 3.671 3.960 0.003 0.000 0.273 152 G HA3 -0.291 3.671 3.960 0.003 0.000 0.273 152 G C -0.028 174.888 174.900 0.027 0.000 1.036 152 G CA 0.208 45.320 45.100 0.020 0.000 0.824 152 G HN 0.139 nan 8.290 nan 0.000 0.504 153 V N 0.732 120.659 119.914 0.021 0.000 2.599 153 V HA 0.189 4.311 4.120 0.003 0.000 0.300 153 V C 0.993 177.092 176.094 0.008 0.000 1.034 153 V CA 0.080 62.392 62.300 0.020 0.000 1.115 153 V CB 1.229 33.032 31.823 -0.033 0.000 0.934 153 V HN 0.499 nan 8.190 nan 0.000 0.485 154 D N 6.706 127.123 120.400 0.029 0.000 2.417 154 D HA 0.129 4.771 4.640 0.003 0.000 0.250 154 D C -1.364 174.953 176.300 0.028 0.000 1.166 154 D CA -1.834 52.179 54.000 0.021 0.000 0.881 154 D CB 1.574 42.389 40.800 0.025 0.000 1.164 154 D HN 0.225 nan 8.370 nan 0.000 0.467 155 P HA -0.213 nan 4.420 nan 0.000 0.219 155 P C 0.934 178.253 177.300 0.032 0.000 1.149 155 P CA 2.256 65.366 63.100 0.018 0.000 0.835 155 P CB 0.094 31.789 31.700 -0.008 0.000 0.778 156 E N -0.906 119.309 120.200 0.025 0.000 2.418 156 E HA 0.062 4.414 4.350 0.003 0.000 0.197 156 E C 1.777 178.404 176.600 0.046 0.000 1.026 156 E CA 1.175 57.590 56.400 0.025 0.000 0.862 156 E CB -1.180 28.528 29.700 0.014 0.000 0.799 156 E HN 0.358 nan 8.360 nan 0.000 0.518 157 A N -0.538 122.328 122.820 0.077 0.000 2.465 157 A HA 0.556 4.878 4.320 0.003 0.000 0.255 157 A C 1.340 179.048 177.584 0.207 0.000 1.274 157 A CA -0.109 51.995 52.037 0.111 0.000 0.920 157 A CB 0.128 19.204 19.000 0.127 0.000 1.033 157 A HN 0.347 nan 8.150 nan 0.000 0.516 158 L N -1.092 120.248 121.223 0.195 0.000 3.168 158 L HA 0.233 4.575 4.340 0.003 0.000 0.277 158 L C 1.958 178.985 176.870 0.261 0.000 1.245 158 L CA 0.189 55.224 54.840 0.325 0.000 1.035 158 L CB 0.527 42.750 42.059 0.273 0.000 1.399 158 L HN 0.395 nan 8.230 nan 0.000 0.580 159 G N 0.462 109.345 108.800 0.138 0.000 2.450 159 G HA2 -0.337 3.625 3.960 0.003 0.000 0.220 159 G HA3 -0.337 3.625 3.960 0.003 0.000 0.220 159 G C 1.347 176.230 174.900 -0.028 0.000 1.130 159 G CA 0.535 45.675 45.100 0.068 0.000 0.760 159 G HN 0.395 nan 8.290 nan 0.000 0.557 160 F N 0.887 120.699 119.950 -0.229 0.000 2.147 160 F HA -0.179 4.351 4.527 0.004 0.000 0.301 160 F C 2.131 177.566 175.800 -0.608 0.000 1.084 160 F CA 1.380 59.076 58.000 -0.506 0.000 1.268 160 F CB -0.163 38.443 39.000 -0.658 0.000 1.009 160 F HN 0.257 nan 8.300 nan 0.000 0.486 161 Y N -1.843 118.433 120.300 -0.040 0.000 2.546 161 Y HA -0.008 4.544 4.550 0.004 0.000 0.287 161 Y C 0.962 176.827 175.900 -0.058 0.000 1.158 161 Y CA 0.632 58.709 58.100 -0.038 0.000 1.307 161 Y CB -0.534 38.030 38.460 0.173 0.000 1.036 161 Y HN 0.051 nan 8.280 nan 0.000 0.532 162 H N -0.268 118.708 119.070 -0.156 0.000 2.476 162 H HA 0.240 4.798 4.556 0.003 0.000 0.328 162 H C -1.651 173.504 175.328 -0.289 0.000 1.073 162 H CA -0.838 55.160 56.048 -0.083 0.000 1.229 162 H CB 0.540 30.284 29.762 -0.029 0.000 1.432 162 H HN -0.050 nan 8.280 nan 0.000 0.477 163 F N 3.907 123.455 119.950 -0.671 0.000 2.332 163 F HA 0.137 4.666 4.527 0.003 0.000 0.368 163 F C 0.743 176.155 175.800 -0.648 0.000 1.110 163 F CA -0.660 57.021 58.000 -0.532 0.000 1.087 163 F CB 1.002 39.761 39.000 -0.402 0.000 1.235 163 F HN 0.583 nan 8.300 nan 0.000 0.470 164 E N 2.480 122.470 120.200 -0.349 0.000 2.373 164 E HA 0.383 4.735 4.350 0.003 0.000 0.267 164 E C 0.999 177.574 176.600 -0.043 0.000 1.032 164 E CA 0.334 56.653 56.400 -0.134 0.000 0.889 164 E CB 0.786 30.495 29.700 0.016 0.000 0.984 164 E HN 0.908 nan 8.360 nan 0.000 0.425 165 G N 4.080 112.880 108.800 0.001 0.000 2.246 165 G HA2 -0.249 3.713 3.960 0.003 0.000 0.273 165 G HA3 -0.249 3.713 3.960 0.003 0.000 0.273 165 G C -0.142 174.773 174.900 0.026 0.000 1.055 165 G CA 0.451 45.565 45.100 0.024 0.000 0.851 165 G HN 0.499 nan 8.290 nan 0.000 0.500 166 I N 0.130 120.701 120.570 0.001 0.000 2.740 166 I HA 0.664 4.836 4.170 0.003 0.000 0.303 166 I C 0.976 177.127 176.117 0.056 0.000 1.044 166 I CA -0.892 60.409 61.300 0.001 0.000 1.064 166 I CB 1.888 39.766 38.000 -0.204 0.000 1.249 166 I HN 0.319 nan 8.210 nan 0.000 0.433 167 A N 3.802 126.720 122.820 0.164 0.000 2.507 167 A HA 0.393 4.715 4.320 0.003 0.000 0.235 167 A C 0.495 178.144 177.584 0.109 0.000 1.070 167 A CA -0.032 52.098 52.037 0.154 0.000 0.768 167 A CB -0.068 19.057 19.000 0.208 0.000 1.011 167 A HN 0.798 nan 8.150 nan 0.000 0.502 168 K N 1.141 121.590 120.400 0.082 0.000 2.569 168 K HA 0.151 4.473 4.320 0.003 0.000 0.280 168 K C 0.929 177.576 176.600 0.078 0.000 0.984 168 K CA 0.997 57.322 56.287 0.063 0.000 1.064 168 K CB -0.705 31.828 32.500 0.054 0.000 0.866 168 K HN 0.671 nan 8.250 nan 0.000 0.492 169 L N 0.757 122.007 121.223 0.045 0.000 2.042 169 L HA -0.239 4.103 4.340 0.003 0.000 0.210 169 L C 2.816 179.734 176.870 0.079 0.000 1.076 169 L CA 2.209 57.071 54.840 0.036 0.000 0.749 169 L CB -0.305 41.751 42.059 -0.006 0.000 0.893 169 L HN 0.955 nan 8.230 nan 0.000 0.432 170 K N 0.480 120.918 120.400 0.062 0.000 2.009 170 K HA -0.167 4.155 4.320 0.003 0.000 0.210 170 K C 1.812 178.456 176.600 0.074 0.000 1.049 170 K CA 1.863 58.185 56.287 0.060 0.000 0.929 170 K CB -0.456 32.070 32.500 0.044 0.000 0.714 170 K HN 0.081 nan 8.250 nan 0.000 0.440 171 V N 0.258 120.218 119.914 0.078 0.000 2.295 171 V HA -0.240 3.882 4.120 0.003 0.000 0.246 171 V C 2.166 178.307 176.094 0.079 0.000 1.049 171 V CA 2.054 64.395 62.300 0.068 0.000 1.024 171 V CB -0.808 31.053 31.823 0.062 0.000 0.648 171 V HN 0.353 nan 8.190 nan 0.000 0.447 172 Y N 1.229 121.537 120.300 0.014 0.000 2.128 172 Y HA -0.265 4.287 4.550 0.003 0.000 0.284 172 Y C 2.607 178.542 175.900 0.058 0.000 1.154 172 Y CA 2.047 60.160 58.100 0.021 0.000 1.149 172 Y CB -0.139 38.306 38.460 -0.025 0.000 0.976 172 Y HN 0.154 nan 8.280 nan 0.000 0.505 173 K N -0.322 120.210 120.400 0.219 0.000 2.057 173 K HA -0.185 4.137 4.320 0.003 0.000 0.207 173 K C 1.546 178.220 176.600 0.123 0.000 1.049 173 K CA 1.681 58.058 56.287 0.150 0.000 0.931 173 K CB -0.237 32.313 32.500 0.083 0.000 0.714 173 K HN 0.331 nan 8.250 nan 0.000 0.440 174 D N 0.915 121.365 120.400 0.082 0.000 2.117 174 D HA -0.124 4.518 4.640 0.003 0.000 0.198 174 D C 1.737 178.063 176.300 0.044 0.000 0.982 174 D CA 1.110 55.148 54.000 0.064 0.000 0.828 174 D CB -0.072 40.754 40.800 0.043 0.000 0.967 174 D HN 0.279 nan 8.370 nan 0.000 0.464 175 E N -0.576 119.619 120.200 -0.008 0.000 2.072 175 E HA -0.188 4.164 4.350 0.003 0.000 0.191 175 E C 1.875 178.443 176.600 -0.054 0.000 0.985 175 E CA 0.491 56.850 56.400 -0.068 0.000 0.801 175 E CB -0.188 29.417 29.700 -0.158 0.000 0.750 175 E HN 0.323 nan 8.360 nan 0.000 0.452 176 Y N 1.995 122.197 120.300 -0.163 0.000 2.081 176 Y HA -0.252 4.299 4.550 0.003 0.000 0.280 176 Y C 2.239 178.149 175.900 0.017 0.000 1.163 176 Y CA 1.787 59.846 58.100 -0.069 0.000 1.135 176 Y CB -0.029 38.443 38.460 0.021 0.000 0.970 176 Y HN -0.148 nan 8.280 nan 0.000 0.498 177 R N -0.470 120.228 120.500 0.330 0.000 2.096 177 R HA -0.181 4.161 4.340 0.003 0.000 0.235 177 R C 2.138 178.504 176.300 0.109 0.000 1.127 177 R CA 1.451 57.703 56.100 0.253 0.000 0.968 177 R CB -0.296 30.128 30.300 0.206 0.000 0.861 177 R HN 0.307 nan 8.270 nan 0.000 0.440 178 E N 1.286 121.519 120.200 0.054 0.000 2.150 178 E HA -0.152 4.200 4.350 0.003 0.000 0.193 178 E C 1.458 178.036 176.600 -0.037 0.000 0.985 178 E CA 1.467 57.870 56.400 0.004 0.000 0.814 178 E CB 0.140 29.834 29.700 -0.010 0.000 0.752 178 E HN 0.147 nan 8.360 nan 0.000 0.466 179 K N -0.205 120.148 120.400 -0.078 0.000 2.057 179 K HA -0.066 4.256 4.320 0.003 0.000 0.206 179 K C 2.180 178.701 176.600 -0.132 0.000 1.050 179 K CA 1.251 57.451 56.287 -0.145 0.000 0.935 179 K CB -0.173 32.178 32.500 -0.249 0.000 0.715 179 K HN 0.174 nan 8.250 nan 0.000 0.439 180 L N 1.308 122.479 121.223 -0.086 0.000 2.042 180 L HA -0.240 4.102 4.340 0.003 0.000 0.210 180 L C 1.865 178.717 176.870 -0.030 0.000 1.076 180 L CA 1.057 55.873 54.840 -0.040 0.000 0.749 180 L CB -0.499 41.594 42.059 0.056 0.000 0.893 180 L HN 0.238 nan 8.230 nan 0.000 0.432 181 N N 0.316 119.009 118.700 -0.012 0.000 2.289 181 N HA -0.151 4.591 4.740 0.003 0.000 0.184 181 N C 1.123 176.617 175.510 -0.027 0.000 1.016 181 N CA 1.206 54.250 53.050 -0.010 0.000 0.872 181 N CB -0.411 38.078 38.487 0.003 0.000 0.973 181 N HN 0.500 nan 8.380 nan 0.000 0.433 182 N N -0.288 118.384 118.700 -0.048 0.000 2.236 182 N HA 0.078 4.820 4.740 0.003 0.000 0.196 182 N C -0.338 175.124 175.510 -0.079 0.000 1.114 182 N CA -0.312 52.704 53.050 -0.058 0.000 0.859 182 N CB 0.521 38.971 38.487 -0.063 0.000 0.982 182 N HN 0.026 nan 8.380 nan 0.000 0.493 183 L N 2.368 123.535 121.223 -0.093 0.000 2.477 183 L HA 0.198 4.540 4.340 0.003 0.000 0.272 183 L C 0.333 177.161 176.870 -0.070 0.000 1.157 183 L CA 0.036 54.799 54.840 -0.128 0.000 0.889 183 L CB -0.434 41.538 42.059 -0.145 0.000 1.158 183 L HN 0.123 nan 8.230 nan 0.000 0.473 184 E N 6.639 126.796 120.200 -0.072 0.000 2.299 184 E HA 0.482 4.834 4.350 0.003 0.000 0.272 184 E C -1.028 175.604 176.600 0.054 0.000 1.043 184 E CA -0.112 56.282 56.400 -0.011 0.000 0.895 184 E CB 0.111 29.804 29.700 -0.012 0.000 1.011 184 E HN 0.683 nan 8.360 nan 0.000 0.432 185 L N 1.763 123.025 121.223 0.065 0.000 2.445 185 L HA 0.517 4.859 4.340 0.003 0.000 0.262 185 L C 0.635 177.546 176.870 0.069 0.000 0.974 185 L CA -1.159 53.743 54.840 0.103 0.000 0.822 185 L CB 2.655 44.777 42.059 0.105 0.000 1.339 185 L HN 0.681 nan 8.230 nan 0.000 0.409 186 S N -0.815 114.926 115.700 0.068 0.000 2.600 186 S HA 0.113 4.585 4.470 0.003 0.000 0.265 186 S C 0.463 175.088 174.600 0.042 0.000 1.325 186 S CA -0.513 57.713 58.200 0.044 0.000 1.002 186 S CB 1.010 64.231 63.200 0.035 0.000 0.921 186 S HN 0.633 nan 8.310 nan 0.000 0.554 187 D N 1.208 121.626 120.400 0.030 0.000 2.133 187 D HA -0.103 4.539 4.640 0.003 0.000 0.195 187 D C 1.846 178.167 176.300 0.035 0.000 0.997 187 D CA 1.832 55.849 54.000 0.028 0.000 0.840 187 D CB -0.426 40.385 40.800 0.020 0.000 0.947 187 D HN 0.758 nan 8.370 nan 0.000 0.452 188 E N 0.517 120.734 120.200 0.030 0.000 2.077 188 E HA -0.138 4.214 4.350 0.003 0.000 0.193 188 E C 2.208 178.845 176.600 0.062 0.000 0.989 188 E CA 0.826 57.244 56.400 0.031 0.000 0.800 188 E CB -0.159 29.544 29.700 0.006 0.000 0.746 188 E HN 0.378 nan 8.360 nan 0.000 0.452 189 Q N 0.078 119.917 119.800 0.065 0.000 2.084 189 Q HA -0.144 4.198 4.340 0.003 0.000 0.202 189 Q C 2.305 178.375 176.000 0.116 0.000 0.978 189 Q CA 1.180 57.045 55.803 0.104 0.000 0.844 189 Q CB -0.133 28.659 28.738 0.090 0.000 0.898 189 Q HN 0.144 nan 8.270 nan 0.000 0.426 190 R N 1.080 121.630 120.500 0.083 0.000 2.073 190 R HA -0.173 4.169 4.340 0.003 0.000 0.234 190 R C 1.855 178.189 176.300 0.056 0.000 1.134 190 R CA 1.596 57.733 56.100 0.062 0.000 0.952 190 R CB 0.051 30.377 30.300 0.044 0.000 0.850 190 R HN 0.287 nan 8.270 nan 0.000 0.433 191 E N -1.034 119.205 120.200 0.064 0.000 2.085 191 E HA -0.268 4.084 4.350 0.003 0.000 0.194 191 E C 1.926 178.587 176.600 0.101 0.000 0.994 191 E CA 1.592 58.031 56.400 0.065 0.000 0.801 191 E CB -0.219 29.515 29.700 0.057 0.000 0.743 191 E HN 0.445 nan 8.360 nan 0.000 0.453 192 H N 0.852 119.930 119.070 0.013 0.000 2.326 192 H HA -0.049 4.508 4.556 0.002 0.000 0.301 192 H C 2.039 177.382 175.328 0.025 0.000 1.081 192 H CA 1.381 57.439 56.048 0.016 0.000 1.334 192 H CB -0.359 29.407 29.762 0.007 0.000 1.385 192 H HN 0.106 nan 8.280 nan 0.000 0.504 193 L N -0.313 120.878 121.223 -0.055 0.000 2.013 193 L HA -0.212 4.130 4.340 0.003 0.000 0.212 193 L C 2.256 179.075 176.870 -0.086 0.000 1.073 193 L CA 1.577 56.361 54.840 -0.095 0.000 0.753 193 L CB -0.320 41.735 42.059 -0.006 0.000 0.890 193 L HN 0.326 nan 8.230 nan 0.000 0.432 194 L N -0.459 120.741 121.223 -0.039 0.000 2.046 194 L HA -0.235 4.107 4.340 0.003 0.000 0.208 194 L C 2.758 179.616 176.870 -0.020 0.000 1.077 194 L CA 1.163 55.987 54.840 -0.027 0.000 0.747 194 L CB -0.744 41.312 42.059 -0.005 0.000 0.896 194 L HN 0.273 nan 8.230 nan 0.000 0.432 195 K N 0.648 121.042 120.400 -0.009 0.000 2.032 195 K HA -0.252 4.070 4.320 0.003 0.000 0.209 195 K C 2.020 178.601 176.600 -0.032 0.000 1.048 195 K CA 1.855 58.144 56.287 0.004 0.000 0.927 195 K CB -0.000 32.535 32.500 0.059 0.000 0.712 195 K HN 0.150 nan 8.250 nan 0.000 0.441 196 E N 0.233 120.375 120.200 -0.096 0.000 2.106 196 E HA -0.055 4.297 4.350 0.003 0.000 0.192 196 E C 1.664 178.160 176.600 -0.174 0.000 0.984 196 E CA 1.317 57.650 56.400 -0.111 0.000 0.806 196 E CB -0.208 29.380 29.700 -0.187 0.000 0.750 196 E HN 0.343 nan 8.360 nan 0.000 0.458 197 A N -0.431 122.304 122.820 -0.141 0.000 1.902 197 A HA -0.198 4.124 4.320 0.003 0.000 0.217 197 A C 2.451 180.029 177.584 -0.010 0.000 1.181 197 A CA 2.092 54.053 52.037 -0.126 0.000 0.623 197 A CB -1.095 17.885 19.000 -0.033 0.000 0.818 197 A HN 0.341 nan 8.150 nan 0.000 0.443 198 T N 0.055 114.642 114.554 0.056 0.000 2.708 198 T HA -0.134 4.218 4.350 0.003 0.000 0.266 198 T C 1.570 176.267 174.700 -0.004 0.000 1.037 198 T CA 1.674 63.837 62.100 0.105 0.000 1.146 198 T CB -0.474 68.424 68.868 0.051 0.000 0.865 198 T HN 0.479 nan 8.240 nan 0.000 0.435 199 D N 1.182 121.524 120.400 -0.097 0.000 2.133 199 D HA -0.064 4.578 4.640 0.003 0.000 0.195 199 D C 2.275 178.431 176.300 -0.240 0.000 0.997 199 D CA 1.308 55.174 54.000 -0.222 0.000 0.840 199 D CB -0.504 40.234 40.800 -0.103 0.000 0.947 199 D HN 0.409 nan 8.370 nan 0.000 0.452 200 A N -0.140 122.546 122.820 -0.223 0.000 1.902 200 A HA -0.157 4.165 4.320 0.003 0.000 0.217 200 A C 2.159 179.528 177.584 -0.359 0.000 1.181 200 A CA 1.035 52.876 52.037 -0.327 0.000 0.623 200 A CB -1.038 17.518 19.000 -0.740 0.000 0.818 200 A HN 0.208 nan 8.150 nan 0.000 0.443 201 F N -0.259 119.578 119.950 -0.188 0.000 2.134 201 F HA -0.172 4.357 4.527 0.004 0.000 0.299 201 F C 2.454 178.166 175.800 -0.146 0.000 1.097 201 F CA 1.473 59.384 58.000 -0.149 0.000 1.264 201 F CB -0.346 38.603 39.000 -0.084 0.000 1.001 201 F HN 0.036 nan 8.300 nan 0.000 0.479 202 V N -0.416 119.492 119.914 -0.009 0.000 2.343 202 V HA -0.320 3.802 4.120 0.003 0.000 0.247 202 V C 2.095 178.048 176.094 -0.234 0.000 1.051 202 V CA 1.759 63.990 62.300 -0.115 0.000 1.036 202 V CB -0.825 30.854 31.823 -0.240 0.000 0.654 202 V HN 0.247 nan 8.190 nan 0.000 0.451 203 F N 0.491 120.241 119.950 -0.333 0.000 2.095 203 F HA -0.204 4.325 4.527 0.005 0.000 0.298 203 F C 2.567 177.960 175.800 -0.677 0.000 1.104 203 F CA 1.805 59.457 58.000 -0.580 0.000 1.232 203 F CB -0.386 38.000 39.000 -1.023 0.000 0.987 203 F HN 0.203 nan 8.300 nan 0.000 0.475 204 N N -0.775 117.620 118.700 -0.509 0.000 2.142 204 N HA -0.226 4.516 4.740 0.003 0.000 0.186 204 N C 1.801 176.948 175.510 -0.605 0.000 1.023 204 N CA 1.267 53.949 53.050 -0.614 0.000 0.852 204 N CB -0.710 37.483 38.487 -0.490 0.000 0.998 204 N HN 0.485 nan 8.380 nan 0.000 0.424 205 H N 1.183 120.061 119.070 -0.321 0.000 2.353 205 H HA -0.114 4.444 4.556 0.004 0.000 0.298 205 H C 1.851 177.128 175.328 -0.084 0.000 1.103 205 H CA 1.435 57.425 56.048 -0.096 0.000 1.293 205 H CB 0.349 30.129 29.762 0.030 0.000 1.372 205 H HN 0.297 nan 8.280 nan 0.000 0.501 206 Q N -0.193 119.568 119.800 -0.065 0.000 2.119 206 Q HA -0.110 4.232 4.340 0.003 0.000 0.201 206 Q C 2.579 178.555 176.000 -0.040 0.000 0.972 206 Q CA 1.327 57.081 55.803 -0.082 0.000 0.847 206 Q CB 0.209 28.898 28.738 -0.082 0.000 0.903 206 Q HN 0.336 nan 8.270 nan 0.000 0.433 207 V N 0.471 120.313 119.914 -0.120 0.000 2.295 207 V HA -0.255 3.867 4.120 0.003 0.000 0.246 207 V C 1.885 177.990 176.094 0.019 0.000 1.049 207 V CA 1.738 63.994 62.300 -0.072 0.000 1.024 207 V CB -0.590 31.153 31.823 -0.132 0.000 0.648 207 V HN 0.272 nan 8.190 nan 0.000 0.447 208 F N 0.930 120.930 119.950 0.083 0.000 2.171 208 F HA -0.072 4.458 4.527 0.005 0.000 0.300 208 F C 2.464 178.286 175.800 0.036 0.000 1.090 208 F CA 0.789 58.829 58.000 0.067 0.000 1.293 208 F CB -1.631 37.532 39.000 0.271 0.000 1.013 208 F HN 0.115 nan 8.300 nan 0.000 0.486 209 A N 0.225 123.208 122.820 0.272 0.000 1.883 209 A HA -0.211 4.111 4.320 0.003 0.000 0.217 209 A C 2.024 179.649 177.584 0.070 0.000 1.186 209 A CA 2.181 54.314 52.037 0.160 0.000 0.624 209 A CB -0.937 18.099 19.000 0.060 0.000 0.822 209 A HN 0.273 nan 8.150 nan 0.000 0.444 210 D N -0.151 120.265 120.400 0.026 0.000 2.117 210 D HA -0.083 4.559 4.640 0.003 0.000 0.198 210 D C 1.878 178.143 176.300 -0.058 0.000 0.982 210 D CA 0.877 54.874 54.000 -0.004 0.000 0.828 210 D CB -0.351 40.451 40.800 0.003 0.000 0.967 210 D HN 0.436 nan 8.370 nan 0.000 0.464 211 L N 0.309 121.424 121.223 -0.179 0.000 2.131 211 L HA -0.077 4.265 4.340 0.003 0.000 0.210 211 L C 2.395 179.105 176.870 -0.266 0.000 1.092 211 L CA 1.303 55.887 54.840 -0.426 0.000 0.759 211 L CB -0.441 40.944 42.059 -1.124 0.000 0.903 211 L HN 0.098 nan 8.230 nan 0.000 0.435 212 G N -0.535 108.225 108.800 -0.066 0.000 2.534 212 G HA2 -0.171 3.791 3.960 0.003 0.000 0.217 212 G HA3 -0.171 3.791 3.960 0.003 0.000 0.217 212 G C 1.627 176.597 174.900 0.116 0.000 1.128 212 G CA 0.176 45.385 45.100 0.181 0.000 0.784 212 G HN 0.323 nan 8.290 nan 0.000 0.542 213 K N 0.370 120.805 120.400 0.058 0.000 2.217 213 K HA 0.058 4.380 4.320 0.003 0.000 0.202 213 K C 1.858 178.488 176.600 0.049 0.000 1.051 213 K CA 0.284 56.601 56.287 0.050 0.000 0.952 213 K CB -0.021 32.498 32.500 0.032 0.000 0.736 213 K HN 0.263 nan 8.250 nan 0.000 0.453 214 G N 0.000 108.828 108.800 0.047 0.000 5.446 214 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 214 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 214 G CA 0.000 45.132 45.100 0.054 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925