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 1y2o_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLSRSEEXHR LTENVYKTIX EQFNPSLRNF IAXGKNYEKA LAGVTYAAKG DATA SEQUENCE YFDALVKXGE LASESQGSKE LGDVLFQXAE VHRQIQNQLE EXLKSFHNEL DATA SEQUENCE LTQLEQKVEL DSRYLSAALK KYQTEQRSKG DALDKCQAEL KKLRKKSQGS DATA SEQUENCE KNPQKYSDKE LQYIDAISNK QGELENYVSD GYKTALTEER RRFCFLVEKQ DATA SEQUENCE CAVAKNSAAY HSKGKELLAQ KLPLWQQACA DPSKIPERAV QLXQQVA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.206 58.200 0.009 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 L N 1.700 122.927 121.223 0.007 0.000 1.994 3 L HA -0.051 4.290 4.340 0.002 0.000 0.208 3 L C 2.292 179.167 176.870 0.007 0.000 1.071 3 L CA 1.759 56.602 54.840 0.006 0.000 0.745 3 L CB -0.347 41.713 42.059 0.002 0.000 0.892 3 L HN 0.280 nan 8.230 nan 0.000 0.431 4 S N -0.516 115.187 115.700 0.005 0.000 2.359 4 S HA -0.257 4.214 4.470 0.002 0.000 0.223 4 S C 2.001 176.602 174.600 0.001 0.000 1.039 4 S CA 1.552 59.755 58.200 0.005 0.000 1.042 4 S CB -0.317 62.884 63.200 0.002 0.000 0.915 4 S HN 0.323 nan 8.310 nan 0.000 0.439 5 R N 0.557 121.054 120.500 -0.004 0.000 2.096 5 R HA -0.019 4.322 4.340 0.002 0.000 0.235 5 R C 2.754 179.041 176.300 -0.022 0.000 1.127 5 R CA 1.332 57.422 56.100 -0.017 0.000 0.968 5 R CB -0.472 29.820 30.300 -0.012 0.000 0.861 5 R HN 0.304 nan 8.270 nan 0.000 0.440 6 S N 0.527 116.227 115.700 0.001 0.000 2.355 6 S HA -0.183 4.288 4.470 0.002 0.000 0.222 6 S C 1.888 176.516 174.600 0.047 0.000 1.031 6 S CA 1.531 59.742 58.200 0.019 0.000 0.993 6 S CB -0.094 63.124 63.200 0.030 0.000 0.859 6 S HN 0.250 nan 8.310 nan 0.000 0.453 7 E N 1.540 121.768 120.200 0.047 0.000 2.110 7 E HA -0.038 4.313 4.350 0.002 0.000 0.193 7 E C 0.977 177.633 176.600 0.092 0.000 0.988 7 E CA 0.930 57.386 56.400 0.093 0.000 0.804 7 E CB -0.410 29.328 29.700 0.062 0.000 0.745 7 E HN 0.523 nan 8.360 nan 0.000 0.458 11 R N 1.196 121.641 120.500 -0.092 0.000 2.073 11 R HA -0.030 4.311 4.340 0.002 0.000 0.234 11 R C 2.419 178.667 176.300 -0.088 0.000 1.134 11 R CA 1.779 57.805 56.100 -0.122 0.000 0.952 11 R CB -0.113 30.164 30.300 -0.039 0.000 0.850 11 R HN 0.237 nan 8.270 nan 0.000 0.433 12 L N -0.014 121.162 121.223 -0.079 0.000 2.017 12 L HA -0.188 4.154 4.340 0.002 0.000 0.208 12 L C 2.452 179.343 176.870 0.036 0.000 1.073 12 L CA 1.489 56.313 54.840 -0.026 0.000 0.745 12 L CB -0.758 41.252 42.059 -0.081 0.000 0.894 12 L HN 0.240 nan 8.230 nan 0.000 0.432 13 T N -0.685 113.891 114.554 0.038 0.000 2.684 13 T HA -0.217 4.134 4.350 0.002 0.000 0.267 13 T C 1.739 176.436 174.700 -0.005 0.000 1.036 13 T CA 1.552 63.658 62.100 0.009 0.000 1.148 13 T CB -0.230 68.589 68.868 -0.082 0.000 0.863 13 T HN 0.400 nan 8.240 nan 0.000 0.436 14 E N 0.817 121.009 120.200 -0.015 0.000 2.085 14 E HA -0.183 4.168 4.350 0.002 0.000 0.194 14 E C 2.276 178.906 176.600 0.050 0.000 0.994 14 E CA 1.190 57.616 56.400 0.043 0.000 0.801 14 E CB -0.285 29.379 29.700 -0.060 0.000 0.743 14 E HN 0.437 nan 8.360 nan 0.000 0.453 15 N N 0.515 119.218 118.700 0.005 0.000 2.104 15 N HA -0.160 4.581 4.740 0.002 0.000 0.190 15 N C 1.781 177.288 175.510 -0.005 0.000 1.024 15 N CA 1.131 54.187 53.050 0.009 0.000 0.853 15 N CB 0.033 38.523 38.487 0.006 0.000 1.008 15 N HN -0.081 nan 8.380 nan 0.000 0.424 16 V N -0.037 119.841 119.914 -0.060 0.000 2.255 16 V HA -0.282 3.839 4.120 0.002 0.000 0.247 16 V C 1.604 177.582 176.094 -0.194 0.000 1.051 16 V CA 1.845 64.046 62.300 -0.166 0.000 1.018 16 V CB -0.906 30.728 31.823 -0.314 0.000 0.641 16 V HN 0.386 nan 8.190 nan 0.000 0.445 17 Y N 0.344 120.608 120.300 -0.059 0.000 2.145 17 Y HA -0.264 4.287 4.550 0.002 0.000 0.286 17 Y C 2.608 178.494 175.900 -0.023 0.000 1.145 17 Y CA 2.172 60.239 58.100 -0.055 0.000 1.148 17 Y CB -0.341 38.078 38.460 -0.068 0.000 0.981 17 Y HN 0.146 nan 8.280 nan 0.000 0.507 18 K N -0.125 120.354 120.400 0.132 0.000 2.063 18 K HA -0.194 4.127 4.320 0.002 0.000 0.208 18 K C 1.824 178.465 176.600 0.068 0.000 1.048 18 K CA 2.015 58.354 56.287 0.086 0.000 0.928 18 K CB -0.263 32.275 32.500 0.064 0.000 0.713 18 K HN 0.237 nan 8.250 nan 0.000 0.442 19 T N 1.588 116.173 114.554 0.051 0.000 2.777 19 T HA -0.026 4.326 4.350 0.002 0.000 0.266 19 T C 1.220 175.970 174.700 0.084 0.000 1.040 19 T CA 0.944 63.083 62.100 0.064 0.000 1.141 19 T CB -0.153 68.750 68.868 0.057 0.000 0.868 19 T HN 0.120 nan 8.240 nan 0.000 0.444 23 Q N -0.211 119.644 119.800 0.091 0.000 2.644 23 Q HA 0.231 4.572 4.340 0.002 0.000 0.220 23 Q C 1.587 177.642 176.000 0.092 0.000 0.866 23 Q CA 0.105 55.961 55.803 0.089 0.000 0.915 23 Q CB 0.221 29.022 28.738 0.104 0.000 1.191 23 Q HN 0.065 nan 8.270 nan 0.000 0.641 24 F N 2.498 122.437 119.950 -0.018 0.000 2.046 24 F HA -0.229 4.300 4.527 0.003 0.000 0.297 24 F C 1.810 177.567 175.800 -0.070 0.000 1.123 24 F CA 1.626 59.576 58.000 -0.082 0.000 1.199 24 F CB 0.004 38.887 39.000 -0.195 0.000 0.972 24 F HN 0.035 nan 8.300 nan 0.000 0.474 25 N N 0.361 119.161 118.700 0.167 0.000 2.142 25 N HA -0.061 4.680 4.740 0.002 0.000 0.186 25 N C -0.825 174.679 175.510 -0.010 0.000 1.023 25 N CA 1.583 54.684 53.050 0.084 0.000 0.852 25 N CB -1.820 36.759 38.487 0.152 0.000 0.998 25 N HN 0.254 nan 8.380 nan 0.000 0.424 26 P HA 0.010 nan 4.420 nan 0.000 0.216 26 P C 1.329 178.614 177.300 -0.026 0.000 1.153 26 P CA 1.281 64.382 63.100 0.001 0.000 0.848 26 P CB 0.053 31.764 31.700 0.018 0.000 0.787 27 S N -0.638 115.024 115.700 -0.064 0.000 2.402 27 S HA -0.112 4.360 4.470 0.002 0.000 0.229 27 S C 1.743 176.278 174.600 -0.107 0.000 1.021 27 S CA 0.784 58.937 58.200 -0.078 0.000 0.974 27 S CB -1.030 62.109 63.200 -0.103 0.000 0.800 27 S HN 0.056 nan 8.310 nan 0.000 0.484 28 L N 2.006 123.088 121.223 -0.235 0.000 2.109 28 L HA 0.071 4.412 4.340 0.002 0.000 0.207 28 L C 2.187 179.066 176.870 0.016 0.000 1.086 28 L CA 1.546 56.264 54.840 -0.202 0.000 0.760 28 L CB -0.397 41.421 42.059 -0.401 0.000 0.910 28 L HN 0.097 nan 8.230 nan 0.000 0.437 29 R N -0.635 119.865 120.500 -0.001 0.000 2.105 29 R HA -0.198 4.144 4.340 0.002 0.000 0.239 29 R C 2.074 178.399 176.300 0.043 0.000 1.135 29 R CA 1.561 57.679 56.100 0.029 0.000 0.967 29 R CB -0.557 29.754 30.300 0.019 0.000 0.861 29 R HN 0.458 nan 8.270 nan 0.000 0.442 30 N N 0.458 119.185 118.700 0.044 0.000 2.142 30 N HA -0.174 4.567 4.740 0.002 0.000 0.186 30 N C 1.491 177.046 175.510 0.075 0.000 1.023 30 N CA 0.922 54.001 53.050 0.048 0.000 0.852 30 N CB -0.188 38.323 38.487 0.040 0.000 0.998 30 N HN 0.115 nan 8.380 nan 0.000 0.424 31 F N 0.915 120.839 119.950 -0.043 0.000 2.095 31 F HA -0.097 4.432 4.527 0.003 0.000 0.298 31 F C 1.845 177.642 175.800 -0.005 0.000 1.104 31 F CA 1.399 59.381 58.000 -0.030 0.000 1.232 31 F CB -0.298 38.663 39.000 -0.064 0.000 0.987 31 F HN 0.077 nan 8.300 nan 0.000 0.475 32 I N 0.338 120.921 120.570 0.023 0.000 2.179 32 I HA -0.200 3.972 4.170 0.002 0.000 0.242 32 I C 1.998 178.068 176.117 -0.077 0.000 1.088 32 I CA 0.572 61.832 61.300 -0.068 0.000 1.357 32 I CB -1.139 36.877 38.000 0.028 0.000 1.051 32 I HN 0.232 nan 8.210 nan 0.000 0.409 36 K N 0.768 121.232 120.400 0.107 0.000 2.097 36 K HA -0.022 4.299 4.320 0.002 0.000 0.206 36 K C 2.093 178.766 176.600 0.121 0.000 1.049 36 K CA 1.313 57.675 56.287 0.125 0.000 0.933 36 K CB -0.071 32.470 32.500 0.068 0.000 0.717 36 K HN 0.131 nan 8.250 nan 0.000 0.442 37 N N 0.313 119.073 118.700 0.100 0.000 2.120 37 N HA -0.180 4.561 4.740 0.002 0.000 0.188 37 N C 1.611 177.205 175.510 0.141 0.000 1.024 37 N CA 1.021 54.126 53.050 0.090 0.000 0.852 37 N CB -0.362 38.161 38.487 0.060 0.000 1.003 37 N HN 0.192 nan 8.380 nan 0.000 0.424 38 Y N 2.074 122.375 120.300 0.002 0.000 2.145 38 Y HA -0.112 4.439 4.550 0.002 0.000 0.286 38 Y C 2.407 178.259 175.900 -0.080 0.000 1.145 38 Y CA 1.442 59.511 58.100 -0.051 0.000 1.148 38 Y CB -0.575 37.841 38.460 -0.074 0.000 0.981 38 Y HN 0.195 nan 8.280 nan 0.000 0.507 39 E N 0.208 120.417 120.200 0.015 0.000 2.058 39 E HA -0.296 4.056 4.350 0.002 0.000 0.194 39 E C 2.366 178.932 176.600 -0.057 0.000 0.997 39 E CA 1.712 58.079 56.400 -0.055 0.000 0.801 39 E CB -0.269 29.555 29.700 0.207 0.000 0.746 39 E HN 0.449 nan 8.360 nan 0.000 0.450 40 K N 0.029 120.435 120.400 0.009 0.000 2.032 40 K HA -0.191 4.130 4.320 0.002 0.000 0.209 40 K C 2.057 178.647 176.600 -0.017 0.000 1.048 40 K CA 1.367 57.653 56.287 -0.002 0.000 0.927 40 K CB -0.229 32.283 32.500 0.019 0.000 0.712 40 K HN 0.188 nan 8.250 nan 0.000 0.441 41 A N 1.186 124.004 122.820 -0.004 0.000 1.873 41 A HA -0.106 4.215 4.320 0.002 0.000 0.215 41 A C 2.143 179.701 177.584 -0.043 0.000 1.186 41 A CA 1.267 53.307 52.037 0.004 0.000 0.616 41 A CB -0.594 18.445 19.000 0.065 0.000 0.823 41 A HN 0.319 nan 8.150 nan 0.000 0.442 42 L N -0.714 120.423 121.223 -0.142 0.000 2.046 42 L HA -0.187 4.155 4.340 0.002 0.000 0.208 42 L C 3.083 179.879 176.870 -0.123 0.000 1.077 42 L CA 1.034 55.757 54.840 -0.196 0.000 0.747 42 L CB -0.523 41.286 42.059 -0.416 0.000 0.896 42 L HN 0.434 nan 8.230 nan 0.000 0.432 43 A N 0.296 123.052 122.820 -0.106 0.000 1.978 43 A HA -0.144 4.177 4.320 0.002 0.000 0.220 43 A C 2.394 179.976 177.584 -0.003 0.000 1.170 43 A CA 1.695 53.698 52.037 -0.057 0.000 0.636 43 A CB -1.217 17.748 19.000 -0.057 0.000 0.810 43 A HN 0.459 nan 8.150 nan 0.000 0.448 44 G N -0.608 108.192 108.800 -0.000 0.000 2.422 44 G HA2 -0.111 3.850 3.960 0.002 0.000 0.218 44 G HA3 -0.111 3.850 3.960 0.002 0.000 0.218 44 G C 1.477 176.424 174.900 0.078 0.000 1.146 44 G CA 1.183 46.306 45.100 0.038 0.000 0.769 44 G HN 0.323 nan 8.290 nan 0.000 0.547 45 V N 0.951 120.892 119.914 0.046 0.000 2.343 45 V HA -0.190 3.931 4.120 0.002 0.000 0.247 45 V C 3.120 179.273 176.094 0.099 0.000 1.051 45 V CA 2.298 64.635 62.300 0.062 0.000 1.036 45 V CB -0.934 30.910 31.823 0.035 0.000 0.654 45 V HN 0.386 nan 8.190 nan 0.000 0.451 46 T N -0.617 113.987 114.554 0.083 0.000 2.597 46 T HA -0.338 4.013 4.350 0.002 0.000 0.267 46 T C 1.738 176.527 174.700 0.148 0.000 1.053 46 T CA 2.658 64.820 62.100 0.104 0.000 1.165 46 T CB -0.489 68.413 68.868 0.058 0.000 0.863 46 T HN 0.615 nan 8.240 nan 0.000 0.427 47 Y N 1.730 122.055 120.300 0.042 0.000 2.224 47 Y HA -0.047 4.504 4.550 0.002 0.000 0.289 47 Y C 2.453 178.390 175.900 0.061 0.000 1.146 47 Y CA 1.076 59.203 58.100 0.045 0.000 1.182 47 Y CB -0.595 37.879 38.460 0.023 0.000 0.983 47 Y HN 0.196 nan 8.280 nan 0.000 0.524 48 A N 0.368 123.254 122.820 0.110 0.000 1.897 48 A HA -0.007 4.314 4.320 0.002 0.000 0.215 48 A C 2.406 179.992 177.584 0.004 0.000 1.181 48 A CA 1.435 53.492 52.037 0.033 0.000 0.620 48 A CB -1.454 17.599 19.000 0.089 0.000 0.821 48 A HN 0.579 nan 8.150 nan 0.000 0.443 49 A N 0.052 122.917 122.820 0.075 0.000 1.940 49 A HA -0.205 4.116 4.320 0.002 0.000 0.219 49 A C 2.105 179.813 177.584 0.206 0.000 1.176 49 A CA 1.926 54.057 52.037 0.157 0.000 0.631 49 A CB -0.425 18.754 19.000 0.297 0.000 0.814 49 A HN 0.555 nan 8.150 nan 0.000 0.446 50 K N -1.104 119.361 120.400 0.109 0.000 2.062 50 K HA -0.057 4.264 4.320 0.002 0.000 0.205 50 K C 2.142 178.731 176.600 -0.019 0.000 1.051 50 K CA 0.984 57.315 56.287 0.074 0.000 0.941 50 K CB -0.393 32.105 32.500 -0.003 0.000 0.719 50 K HN 0.463 nan 8.250 nan 0.000 0.440 51 G N 0.342 109.056 108.800 -0.143 0.000 2.422 51 G HA2 -0.274 3.687 3.960 0.002 0.000 0.218 51 G HA3 -0.274 3.687 3.960 0.002 0.000 0.218 51 G C 1.356 176.214 174.900 -0.071 0.000 1.140 51 G CA 0.483 45.501 45.100 -0.137 0.000 0.775 51 G HN 0.260 nan 8.290 nan 0.000 0.545 52 Y N 0.740 120.928 120.300 -0.187 0.000 2.133 52 Y HA 0.008 4.560 4.550 0.002 0.000 0.287 52 Y C 2.277 177.953 175.900 -0.372 0.000 1.134 52 Y CA 1.386 59.299 58.100 -0.311 0.000 1.133 52 Y CB -0.347 37.847 38.460 -0.443 0.000 0.987 52 Y HN 0.167 nan 8.280 nan 0.000 0.502 53 F N 0.386 120.242 119.950 -0.156 0.000 2.325 53 F HA -0.108 4.421 4.527 0.002 0.000 0.299 53 F C 1.933 177.642 175.800 -0.150 0.000 1.090 53 F CA 1.216 59.090 58.000 -0.210 0.000 1.392 53 F CB -0.345 38.575 39.000 -0.133 0.000 1.053 53 F HN 0.068 nan 8.300 nan 0.000 0.521 54 D N 0.369 120.778 120.400 0.015 0.000 2.117 54 D HA -0.162 4.479 4.640 0.002 0.000 0.197 54 D C 2.339 178.593 176.300 -0.077 0.000 0.987 54 D CA 1.392 55.379 54.000 -0.021 0.000 0.829 54 D CB -0.517 40.263 40.800 -0.032 0.000 0.961 54 D HN 0.205 nan 8.370 nan 0.000 0.460 55 A N 0.173 122.898 122.820 -0.158 0.000 1.972 55 A HA -0.109 4.212 4.320 0.002 0.000 0.219 55 A C 2.084 179.533 177.584 -0.225 0.000 1.169 55 A CA 0.837 52.761 52.037 -0.188 0.000 0.635 55 A CB -0.603 18.261 19.000 -0.227 0.000 0.810 55 A HN 0.224 nan 8.150 nan 0.000 0.446 56 L N -0.360 120.669 121.223 -0.323 0.000 2.027 56 L HA -0.080 4.261 4.340 0.002 0.000 0.206 56 L C 2.448 179.270 176.870 -0.080 0.000 1.074 56 L CA 1.608 56.279 54.840 -0.281 0.000 0.745 56 L CB -0.431 41.406 42.059 -0.370 0.000 0.898 56 L HN 0.156 nan 8.230 nan 0.000 0.433 57 V N -0.429 119.501 119.914 0.027 0.000 2.324 57 V HA -0.262 3.859 4.120 0.002 0.000 0.250 57 V C 1.775 177.978 176.094 0.181 0.000 1.060 57 V CA 1.485 63.900 62.300 0.191 0.000 1.042 57 V CB -0.720 31.174 31.823 0.119 0.000 0.650 57 V HN 0.416 nan 8.190 nan 0.000 0.450 61 E N 0.842 121.106 120.200 0.107 0.000 2.049 61 E HA -0.076 4.275 4.350 0.002 0.000 0.198 61 E C 2.452 179.068 176.600 0.026 0.000 1.007 61 E CA 1.342 57.842 56.400 0.168 0.000 0.809 61 E CB -0.206 29.594 29.700 0.168 0.000 0.749 61 E HN 0.418 nan 8.360 nan 0.000 0.450 62 L N 0.614 121.830 121.223 -0.013 0.000 2.042 62 L HA -0.244 4.097 4.340 0.002 0.000 0.210 62 L C 2.652 179.488 176.870 -0.057 0.000 1.076 62 L CA 1.130 55.950 54.840 -0.033 0.000 0.749 62 L CB -0.636 41.399 42.059 -0.040 0.000 0.893 62 L HN 0.180 nan 8.230 nan 0.000 0.432 63 A N -0.560 122.200 122.820 -0.101 0.000 1.908 63 A HA -0.209 4.112 4.320 0.002 0.000 0.218 63 A C 2.492 180.014 177.584 -0.105 0.000 1.181 63 A CA 2.112 54.077 52.037 -0.120 0.000 0.627 63 A CB -0.668 18.224 19.000 -0.181 0.000 0.818 63 A HN 0.389 nan 8.150 nan 0.000 0.445 64 S N -0.342 115.291 115.700 -0.112 0.000 2.400 64 S HA -0.164 4.308 4.470 0.002 0.000 0.232 64 S C 1.507 176.098 174.600 -0.015 0.000 1.025 64 S CA 1.685 59.854 58.200 -0.051 0.000 0.993 64 S CB -0.225 62.990 63.200 0.025 0.000 0.808 64 S HN 0.741 nan 8.310 nan 0.000 0.478 65 E N 1.045 121.237 120.200 -0.014 0.000 2.481 65 E HA 0.105 4.456 4.350 0.002 0.000 0.198 65 E C 0.615 177.206 176.600 -0.014 0.000 1.027 65 E CA -0.205 56.192 56.400 -0.005 0.000 0.900 65 E CB 0.436 30.137 29.700 0.002 0.000 0.993 65 E HN 0.460 nan 8.360 nan 0.000 0.482 66 S N -0.195 115.489 115.700 -0.026 0.000 2.624 66 S HA 0.079 4.551 4.470 0.002 0.000 0.263 66 S C 1.058 175.646 174.600 -0.020 0.000 1.287 66 S CA -0.480 57.705 58.200 -0.026 0.000 0.990 66 S CB 1.306 64.484 63.200 -0.037 0.000 0.950 66 S HN 0.072 nan 8.310 nan 0.000 0.561 67 Q N 0.437 120.226 119.800 -0.018 0.000 2.212 67 Q HA 0.145 4.486 4.340 0.002 0.000 0.199 67 Q C 1.344 177.335 176.000 -0.015 0.000 0.950 67 Q CA 0.935 56.730 55.803 -0.014 0.000 0.863 67 Q CB -0.058 28.673 28.738 -0.012 0.000 0.944 67 Q HN 0.964 nan 8.270 nan 0.000 0.465 68 G N -0.935 107.853 108.800 -0.020 0.000 4.008 68 G HA2 0.105 4.066 3.960 0.002 0.000 0.278 68 G HA3 0.105 4.066 3.960 0.002 0.000 0.278 68 G C 0.234 175.119 174.900 -0.025 0.000 1.021 68 G CA -0.241 44.847 45.100 -0.019 0.000 0.833 68 G HN 0.052 nan 8.290 nan 0.000 0.454 69 S N 0.141 115.820 115.700 -0.034 0.000 2.855 69 S HA 0.198 4.669 4.470 0.002 0.000 0.249 69 S C 1.492 176.055 174.600 -0.061 0.000 1.033 69 S CA -0.526 57.646 58.200 -0.047 0.000 1.038 69 S CB 0.606 63.773 63.200 -0.055 0.000 0.960 69 S HN 0.268 nan 8.310 nan 0.000 0.548 70 K N 2.069 122.440 120.400 -0.048 0.000 2.103 70 K HA -0.209 4.113 4.320 0.002 0.000 0.207 70 K C 1.854 178.415 176.600 -0.066 0.000 1.048 70 K CA 1.750 58.005 56.287 -0.054 0.000 0.930 70 K CB -0.144 32.339 32.500 -0.028 0.000 0.716 70 K HN 0.639 nan 8.250 nan 0.000 0.444 71 E N 1.137 121.308 120.200 -0.048 0.000 2.160 71 E HA -0.200 4.151 4.350 0.002 0.000 0.195 71 E C 1.746 178.301 176.600 -0.074 0.000 0.991 71 E CA 1.055 57.431 56.400 -0.042 0.000 0.810 71 E CB -0.456 29.232 29.700 -0.019 0.000 0.742 71 E HN 0.273 nan 8.360 nan 0.000 0.466 72 L N 1.075 122.239 121.223 -0.100 0.000 2.478 72 L HA 0.075 4.416 4.340 0.002 0.000 0.223 72 L C 2.468 179.190 176.870 -0.246 0.000 1.140 72 L CA 0.481 55.237 54.840 -0.140 0.000 0.842 72 L CB -0.411 41.576 42.059 -0.119 0.000 0.953 72 L HN 0.296 nan 8.230 nan 0.000 0.452 73 G N 0.221 108.850 108.800 -0.284 0.000 2.459 73 G HA2 -0.322 3.639 3.960 0.002 0.000 0.217 73 G HA3 -0.322 3.639 3.960 0.002 0.000 0.217 73 G C 1.143 175.594 174.900 -0.748 0.000 1.183 73 G CA 1.133 45.911 45.100 -0.536 0.000 0.776 73 G HN 0.319 nan 8.290 nan 0.000 0.552 74 D N -0.705 119.498 120.400 -0.329 0.000 2.183 74 D HA -0.038 4.604 4.640 0.002 0.000 0.203 74 D C 2.719 178.966 176.300 -0.088 0.000 0.969 74 D CA 0.512 54.444 54.000 -0.112 0.000 0.842 74 D CB 0.101 40.930 40.800 0.048 0.000 0.957 74 D HN 0.137 nan 8.370 nan 0.000 0.484 75 V N 0.472 120.302 119.914 -0.140 0.000 2.252 75 V HA -0.272 3.850 4.120 0.002 0.000 0.249 75 V C 2.428 178.293 176.094 -0.382 0.000 1.056 75 V CA 1.413 63.593 62.300 -0.200 0.000 1.022 75 V CB -0.512 31.206 31.823 -0.175 0.000 0.641 75 V HN 0.299 nan 8.190 nan 0.000 0.445 76 L N -1.328 119.673 121.223 -0.370 0.000 2.083 76 L HA -0.152 4.189 4.340 0.002 0.000 0.209 76 L C 2.377 179.174 176.870 -0.121 0.000 1.083 76 L CA 1.769 56.412 54.840 -0.327 0.000 0.752 76 L CB -0.591 41.266 42.059 -0.338 0.000 0.899 76 L HN 0.258 nan 8.230 nan 0.000 0.433 77 F N 0.086 119.980 119.950 -0.093 0.000 2.134 77 F HA -0.173 4.355 4.527 0.002 0.000 0.299 77 F C 1.994 177.785 175.800 -0.015 0.000 1.097 77 F CA -0.079 57.897 58.000 -0.039 0.000 1.264 77 F CB -0.279 38.712 39.000 -0.015 0.000 1.001 77 F HN 0.251 nan 8.300 nan 0.000 0.479 81 E N 1.026 121.270 120.200 0.074 0.000 2.072 81 E HA -0.076 4.275 4.350 0.002 0.000 0.191 81 E C 1.719 178.344 176.600 0.041 0.000 0.985 81 E CA 2.194 58.628 56.400 0.056 0.000 0.801 81 E CB -0.360 29.393 29.700 0.089 0.000 0.750 81 E HN 0.325 nan 8.360 nan 0.000 0.452 82 V N 1.384 121.367 119.914 0.115 0.000 2.287 82 V HA -0.306 3.815 4.120 0.002 0.000 0.248 82 V C 2.550 178.640 176.094 -0.006 0.000 1.053 82 V CA 2.301 64.671 62.300 0.117 0.000 1.027 82 V CB -0.823 31.187 31.823 0.312 0.000 0.646 82 V HN 0.549 nan 8.190 nan 0.000 0.447 83 H N 0.502 119.435 119.070 -0.229 0.000 2.321 83 H HA -0.183 4.374 4.556 0.002 0.000 0.300 83 H C 2.554 177.713 175.328 -0.281 0.000 1.087 83 H CA 2.144 57.924 56.048 -0.447 0.000 1.319 83 H CB -0.067 28.858 29.762 -1.394 0.000 1.379 83 H HN 0.268 nan 8.280 nan 0.000 0.501 84 R N 0.569 120.907 120.500 -0.270 0.000 2.103 84 R HA -0.169 4.172 4.340 0.002 0.000 0.242 84 R C 2.462 178.641 176.300 -0.202 0.000 1.142 84 R CA 2.058 58.037 56.100 -0.202 0.000 0.960 84 R CB -0.064 30.201 30.300 -0.059 0.000 0.858 84 R HN 0.573 nan 8.270 nan 0.000 0.439 85 Q N -0.151 119.567 119.800 -0.137 0.000 2.079 85 Q HA -0.125 4.216 4.340 0.002 0.000 0.200 85 Q C 2.259 178.200 176.000 -0.099 0.000 0.974 85 Q CA 1.543 57.292 55.803 -0.089 0.000 0.840 85 Q CB -0.047 28.664 28.738 -0.044 0.000 0.898 85 Q HN 0.429 nan 8.270 nan 0.000 0.430 86 I N 0.433 120.921 120.570 -0.137 0.000 2.163 86 I HA -0.285 3.886 4.170 0.002 0.000 0.240 86 I C 2.545 178.629 176.117 -0.055 0.000 1.081 86 I CA 1.150 62.411 61.300 -0.065 0.000 1.353 86 I CB -0.184 37.781 38.000 -0.059 0.000 1.054 86 I HN 0.195 nan 8.210 nan 0.000 0.407 87 Q N 1.281 120.883 119.800 -0.330 0.000 2.234 87 Q HA -0.214 4.127 4.340 0.002 0.000 0.206 87 Q C 1.761 177.656 176.000 -0.175 0.000 0.980 87 Q CA 1.759 57.379 55.803 -0.304 0.000 0.869 87 Q CB -0.133 28.269 28.738 -0.559 0.000 0.912 87 Q HN 0.392 nan 8.270 nan 0.000 0.436 88 N N -0.513 118.100 118.700 -0.145 0.000 2.142 88 N HA -0.118 4.624 4.740 0.002 0.000 0.186 88 N C 1.471 176.940 175.510 -0.070 0.000 1.023 88 N CA 1.200 54.196 53.050 -0.090 0.000 0.852 88 N CB -0.135 38.310 38.487 -0.069 0.000 0.998 88 N HN 0.305 nan 8.380 nan 0.000 0.424 89 Q N 0.095 119.876 119.800 -0.031 0.000 2.167 89 Q HA -0.068 4.274 4.340 0.002 0.000 0.202 89 Q C 1.974 177.913 176.000 -0.102 0.000 0.970 89 Q CA 0.531 56.337 55.803 0.006 0.000 0.855 89 Q CB -0.400 28.407 28.738 0.115 0.000 0.911 89 Q HN 0.288 nan 8.270 nan 0.000 0.438 90 L N 1.497 122.574 121.223 -0.244 0.000 1.989 90 L HA -0.195 4.146 4.340 0.002 0.000 0.211 90 L C 1.972 178.640 176.870 -0.337 0.000 1.071 90 L CA 1.960 56.441 54.840 -0.598 0.000 0.749 90 L CB -0.616 41.083 42.059 -0.600 0.000 0.890 90 L HN 0.126 nan 8.230 nan 0.000 0.431 91 E N -0.520 119.557 120.200 -0.205 0.000 2.171 91 E HA -0.174 4.177 4.350 0.002 0.000 0.197 91 E C 0.889 177.430 176.600 -0.098 0.000 0.997 91 E CA 0.820 57.140 56.400 -0.133 0.000 0.810 91 E CB -0.055 29.591 29.700 -0.089 0.000 0.738 91 E HN 0.579 nan 8.360 nan 0.000 0.467 95 K N 1.032 121.456 120.400 0.041 0.000 2.026 95 K HA -0.135 4.186 4.320 0.002 0.000 0.208 95 K C 2.118 178.786 176.600 0.113 0.000 1.048 95 K CA 2.015 58.347 56.287 0.075 0.000 0.929 95 K CB -0.098 32.422 32.500 0.032 0.000 0.713 95 K HN 0.402 nan 8.250 nan 0.000 0.439 96 S N 0.552 116.305 115.700 0.088 0.000 2.402 96 S HA -0.154 4.318 4.470 0.002 0.000 0.229 96 S C 1.921 176.586 174.600 0.108 0.000 1.021 96 S CA 0.633 58.880 58.200 0.078 0.000 0.974 96 S CB -0.451 62.783 63.200 0.057 0.000 0.800 96 S HN 0.314 nan 8.310 nan 0.000 0.484 97 F N 2.143 122.095 119.950 0.003 0.000 2.134 97 F HA -0.027 4.501 4.527 0.002 0.000 0.299 97 F C 2.351 178.172 175.800 0.035 0.000 1.097 97 F CA 1.968 59.974 58.000 0.008 0.000 1.264 97 F CB -0.669 38.314 39.000 -0.029 0.000 1.001 97 F HN 0.424 nan 8.300 nan 0.000 0.479 98 H N -0.201 118.910 119.070 0.067 0.000 2.317 98 H HA -0.044 4.513 4.556 0.002 0.000 0.304 98 H C 2.053 177.353 175.328 -0.047 0.000 1.067 98 H CA 2.227 58.270 56.048 -0.009 0.000 1.352 98 H CB -0.376 29.413 29.762 0.045 0.000 1.398 98 H HN 0.086 nan 8.280 nan 0.000 0.510 99 N N 0.172 118.865 118.700 -0.011 0.000 2.216 99 N HA -0.079 4.663 4.740 0.002 0.000 0.183 99 N C 1.540 177.005 175.510 -0.076 0.000 1.017 99 N CA 1.363 54.379 53.050 -0.056 0.000 0.861 99 N CB 0.057 38.571 38.487 0.046 0.000 0.986 99 N HN 0.608 nan 8.380 nan 0.000 0.428 100 E N -0.099 120.063 120.200 -0.063 0.000 2.162 100 E HA 0.097 4.448 4.350 0.002 0.000 0.193 100 E C 1.761 178.297 176.600 -0.108 0.000 0.953 100 E CA 0.020 56.382 56.400 -0.063 0.000 0.849 100 E CB 0.320 29.995 29.700 -0.042 0.000 0.810 100 E HN 0.139 nan 8.360 nan 0.000 0.470 101 L N 0.730 121.851 121.223 -0.169 0.000 2.116 101 L HA 0.013 4.354 4.340 0.002 0.000 0.200 101 L C 2.188 178.937 176.870 -0.202 0.000 1.084 101 L CA 0.693 55.408 54.840 -0.207 0.000 0.766 101 L CB -0.024 41.846 42.059 -0.315 0.000 0.930 101 L HN 0.072 nan 8.230 nan 0.000 0.453 102 L N -0.578 120.439 121.223 -0.342 0.000 1.994 102 L HA -0.192 4.150 4.340 0.002 0.000 0.208 102 L C 2.525 179.282 176.870 -0.187 0.000 1.071 102 L CA 1.867 56.539 54.840 -0.281 0.000 0.745 102 L CB -1.026 40.833 42.059 -0.333 0.000 0.892 102 L HN 0.323 nan 8.230 nan 0.000 0.431 103 T N -0.905 113.498 114.554 -0.253 0.000 2.720 103 T HA -0.236 4.116 4.350 0.002 0.000 0.268 103 T C 1.912 176.578 174.700 -0.057 0.000 1.037 103 T CA 1.357 63.350 62.100 -0.178 0.000 1.144 103 T CB -0.185 68.551 68.868 -0.219 0.000 0.864 103 T HN 0.373 nan 8.240 nan 0.000 0.444 104 Q N 0.183 119.982 119.800 -0.003 0.000 2.083 104 Q HA 0.098 4.440 4.340 0.002 0.000 0.198 104 Q C 2.453 178.561 176.000 0.180 0.000 0.969 104 Q CA 0.894 56.772 55.803 0.125 0.000 0.838 104 Q CB -0.282 28.604 28.738 0.247 0.000 0.900 104 Q HN 0.462 nan 8.270 nan 0.000 0.436 105 L N 0.453 121.780 121.223 0.173 0.000 2.056 105 L HA -0.190 4.151 4.340 0.002 0.000 0.207 105 L C 2.393 179.311 176.870 0.080 0.000 1.078 105 L CA 1.139 56.084 54.840 0.176 0.000 0.749 105 L CB -0.300 41.864 42.059 0.174 0.000 0.901 105 L HN 0.283 nan 8.230 nan 0.000 0.433 106 E N -0.060 120.160 120.200 0.034 0.000 2.077 106 E HA -0.307 4.044 4.350 0.002 0.000 0.193 106 E C 2.212 178.813 176.600 0.002 0.000 0.989 106 E CA 1.311 57.718 56.400 0.011 0.000 0.800 106 E CB 0.061 29.751 29.700 -0.015 0.000 0.746 106 E HN 0.383 nan 8.360 nan 0.000 0.452 107 Q N 0.476 120.272 119.800 -0.007 0.000 2.124 107 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 107 Q C 2.020 177.994 176.000 -0.044 0.000 0.977 107 Q CA 1.728 57.516 55.803 -0.025 0.000 0.850 107 Q CB 0.033 28.754 28.738 -0.029 0.000 0.901 107 Q HN 0.028 nan 8.270 nan 0.000 0.429 108 K N -0.406 119.962 120.400 -0.053 0.000 2.025 108 K HA -0.139 4.182 4.320 0.002 0.000 0.207 108 K C 1.965 178.545 176.600 -0.034 0.000 1.049 108 K CA 1.510 57.739 56.287 -0.095 0.000 0.933 108 K CB -0.096 32.313 32.500 -0.151 0.000 0.714 108 K HN 0.278 nan 8.250 nan 0.000 0.438 109 V N -0.482 119.440 119.914 0.014 0.000 2.407 109 V HA -0.207 3.914 4.120 0.002 0.000 0.248 109 V C 2.143 178.253 176.094 0.027 0.000 1.055 109 V CA 2.146 64.469 62.300 0.038 0.000 1.049 109 V CB -0.827 31.024 31.823 0.046 0.000 0.662 109 V HN 0.407 nan 8.190 nan 0.000 0.455 110 E N 1.154 121.361 120.200 0.012 0.000 2.051 110 E HA -0.195 4.157 4.350 0.002 0.000 0.192 110 E C 2.005 178.611 176.600 0.011 0.000 0.991 110 E CA 2.050 58.457 56.400 0.011 0.000 0.799 110 E CB -0.583 29.118 29.700 0.002 0.000 0.748 110 E HN 0.645 nan 8.360 nan 0.000 0.449 111 L N 0.577 121.794 121.223 -0.010 0.000 2.046 111 L HA -0.173 4.168 4.340 0.002 0.000 0.208 111 L C 2.113 179.009 176.870 0.044 0.000 1.077 111 L CA 1.477 56.309 54.840 -0.013 0.000 0.747 111 L CB -0.378 41.630 42.059 -0.086 0.000 0.896 111 L HN 0.180 nan 8.230 nan 0.000 0.432 112 D N -0.611 119.818 120.400 0.048 0.000 2.178 112 D HA -0.158 4.483 4.640 0.002 0.000 0.201 112 D C 2.388 178.763 176.300 0.124 0.000 0.980 112 D CA 1.485 55.560 54.000 0.125 0.000 0.842 112 D CB -0.070 40.788 40.800 0.096 0.000 0.948 112 D HN 0.360 nan 8.370 nan 0.000 0.472 113 S N 0.370 116.118 115.700 0.080 0.000 2.365 113 S HA -0.186 4.285 4.470 0.002 0.000 0.225 113 S C 1.875 176.511 174.600 0.059 0.000 1.039 113 S CA 0.825 59.063 58.200 0.062 0.000 1.033 113 S CB -0.189 63.038 63.200 0.044 0.000 0.887 113 S HN 0.159 nan 8.310 nan 0.000 0.447 114 R N -0.368 120.173 120.500 0.069 0.000 2.140 114 R HA 0.186 4.528 4.340 0.002 0.000 0.213 114 R C 2.147 178.489 176.300 0.071 0.000 1.059 114 R CA 0.989 57.123 56.100 0.057 0.000 1.000 114 R CB -1.083 29.248 30.300 0.053 0.000 0.910 114 R HN 0.625 nan 8.270 nan 0.000 0.455 115 Y N 2.025 122.320 120.300 -0.009 0.000 2.133 115 Y HA -0.122 4.428 4.550 0.001 0.000 0.287 115 Y C 2.148 178.040 175.900 -0.014 0.000 1.134 115 Y CA 1.471 59.563 58.100 -0.013 0.000 1.133 115 Y CB -0.436 38.014 38.460 -0.016 0.000 0.987 115 Y HN -0.136 nan 8.280 nan 0.000 0.502 116 L N -1.018 120.189 121.223 -0.027 0.000 2.046 116 L HA -0.242 4.099 4.340 0.002 0.000 0.208 116 L C 2.656 179.419 176.870 -0.177 0.000 1.077 116 L CA 1.497 56.274 54.840 -0.106 0.000 0.747 116 L CB -0.867 41.246 42.059 0.090 0.000 0.896 116 L HN 0.152 nan 8.230 nan 0.000 0.432 117 S N -0.258 115.387 115.700 -0.092 0.000 2.359 117 S HA -0.251 4.221 4.470 0.002 0.000 0.223 117 S C 2.140 176.659 174.600 -0.135 0.000 1.039 117 S CA 1.540 59.688 58.200 -0.087 0.000 1.042 117 S CB -0.273 62.906 63.200 -0.036 0.000 0.915 117 S HN 0.518 nan 8.310 nan 0.000 0.439 118 A N 1.113 123.843 122.820 -0.150 0.000 1.898 118 A HA 0.163 4.485 4.320 0.002 0.000 0.216 118 A C 2.339 179.789 177.584 -0.223 0.000 1.181 118 A CA 1.731 53.679 52.037 -0.149 0.000 0.620 118 A CB -1.092 17.841 19.000 -0.110 0.000 0.819 118 A HN 0.540 nan 8.150 nan 0.000 0.442 119 A N -0.523 122.061 122.820 -0.393 0.000 1.902 119 A HA -0.022 4.299 4.320 0.002 0.000 0.217 119 A C 2.132 179.464 177.584 -0.419 0.000 1.181 119 A CA 1.735 53.503 52.037 -0.449 0.000 0.623 119 A CB -0.626 17.954 19.000 -0.699 0.000 0.818 119 A HN 0.628 nan 8.150 nan 0.000 0.443 120 L N -0.071 120.841 121.223 -0.520 0.000 1.994 120 L HA -0.141 4.200 4.340 0.002 0.000 0.208 120 L C 2.233 179.022 176.870 -0.134 0.000 1.071 120 L CA 2.331 56.900 54.840 -0.450 0.000 0.745 120 L CB -0.586 41.248 42.059 -0.374 0.000 0.892 120 L HN 0.347 nan 8.230 nan 0.000 0.431 121 K N -0.591 119.743 120.400 -0.110 0.000 2.097 121 K HA -0.228 4.093 4.320 0.002 0.000 0.206 121 K C 2.196 178.781 176.600 -0.025 0.000 1.049 121 K CA 1.606 57.865 56.287 -0.047 0.000 0.933 121 K CB -0.203 32.269 32.500 -0.047 0.000 0.717 121 K HN 0.313 nan 8.250 nan 0.000 0.442 122 K N 0.403 120.784 120.400 -0.032 0.000 2.057 122 K HA -0.210 4.112 4.320 0.002 0.000 0.206 122 K C 2.187 178.837 176.600 0.084 0.000 1.050 122 K CA 1.337 57.630 56.287 0.009 0.000 0.935 122 K CB -0.208 32.294 32.500 0.002 0.000 0.715 122 K HN 0.107 nan 8.250 nan 0.000 0.439 123 Y N 1.870 122.169 120.300 -0.001 0.000 2.128 123 Y HA -0.255 4.296 4.550 0.002 0.000 0.284 123 Y C 2.158 178.157 175.900 0.164 0.000 1.154 123 Y CA 2.017 60.187 58.100 0.117 0.000 1.149 123 Y CB -0.238 38.214 38.460 -0.013 0.000 0.976 123 Y HN 0.202 nan 8.280 nan 0.000 0.505 124 Q N -0.762 119.036 119.800 -0.005 0.000 2.084 124 Q HA -0.163 4.178 4.340 0.002 0.000 0.202 124 Q C 2.164 178.101 176.000 -0.104 0.000 0.978 124 Q CA 2.268 58.040 55.803 -0.051 0.000 0.844 124 Q CB -0.299 28.478 28.738 0.064 0.000 0.898 124 Q HN 0.454 nan 8.270 nan 0.000 0.426 125 T N 1.060 115.571 114.554 -0.072 0.000 2.708 125 T HA -0.164 4.187 4.350 0.002 0.000 0.266 125 T C 1.509 176.126 174.700 -0.139 0.000 1.037 125 T CA 1.460 63.510 62.100 -0.083 0.000 1.146 125 T CB -0.152 68.682 68.868 -0.056 0.000 0.865 125 T HN 0.338 nan 8.240 nan 0.000 0.435 126 E N 0.624 120.720 120.200 -0.173 0.000 2.072 126 E HA -0.103 4.248 4.350 0.002 0.000 0.190 126 E C 2.473 178.808 176.600 -0.442 0.000 0.982 126 E CA 0.499 56.709 56.400 -0.315 0.000 0.803 126 E CB -0.136 29.346 29.700 -0.364 0.000 0.755 126 E HN 0.319 nan 8.360 nan 0.000 0.453 127 Q N 1.382 120.944 119.800 -0.397 0.000 2.135 127 Q HA -0.220 4.121 4.340 0.002 0.000 0.204 127 Q C 2.133 177.967 176.000 -0.277 0.000 0.981 127 Q CA 1.487 57.081 55.803 -0.349 0.000 0.856 127 Q CB -0.054 28.398 28.738 -0.477 0.000 0.902 127 Q HN 0.114 nan 8.270 nan 0.000 0.425 128 R N -0.055 120.309 120.500 -0.226 0.000 2.066 128 R HA -0.093 4.248 4.340 0.002 0.000 0.232 128 R C 2.583 178.798 176.300 -0.141 0.000 1.131 128 R CA 1.754 57.758 56.100 -0.160 0.000 0.955 128 R CB -0.208 30.026 30.300 -0.109 0.000 0.851 128 R HN 0.331 nan 8.270 nan 0.000 0.432 129 S N 0.122 115.731 115.700 -0.150 0.000 2.423 129 S HA -0.098 4.373 4.470 0.002 0.000 0.231 129 S C 1.693 176.212 174.600 -0.135 0.000 1.014 129 S CA 0.926 59.050 58.200 -0.127 0.000 0.965 129 S CB -0.090 63.037 63.200 -0.122 0.000 0.785 129 S HN 0.322 nan 8.310 nan 0.000 0.495 130 K N 1.116 121.406 120.400 -0.184 0.000 2.057 130 K HA 0.033 4.354 4.320 0.002 0.000 0.206 130 K C 2.465 178.996 176.600 -0.114 0.000 1.050 130 K CA 1.133 57.321 56.287 -0.164 0.000 0.935 130 K CB -0.806 31.560 32.500 -0.223 0.000 0.715 130 K HN 0.523 nan 8.250 nan 0.000 0.439 131 G N 1.676 110.403 108.800 -0.122 0.000 2.418 131 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 131 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 131 G C 0.991 175.848 174.900 -0.070 0.000 1.158 131 G CA 1.067 46.111 45.100 -0.094 0.000 0.771 131 G HN 0.180 nan 8.290 nan 0.000 0.545 132 D N 1.017 121.373 120.400 -0.073 0.000 2.117 132 D HA -0.024 4.617 4.640 0.002 0.000 0.197 132 D C 2.820 179.094 176.300 -0.042 0.000 0.987 132 D CA 1.260 55.227 54.000 -0.054 0.000 0.829 132 D CB -0.508 40.259 40.800 -0.055 0.000 0.961 132 D HN 0.299 nan 8.370 nan 0.000 0.460 133 A N 0.635 123.426 122.820 -0.048 0.000 1.933 133 A HA -0.132 4.190 4.320 0.002 0.000 0.218 133 A C 2.132 179.706 177.584 -0.017 0.000 1.175 133 A CA 1.003 53.020 52.037 -0.032 0.000 0.628 133 A CB -0.674 18.301 19.000 -0.042 0.000 0.814 133 A HN 0.246 nan 8.150 nan 0.000 0.444 134 L N 0.192 121.400 121.223 -0.026 0.000 2.017 134 L HA -0.161 4.180 4.340 0.002 0.000 0.208 134 L C 1.669 178.533 176.870 -0.010 0.000 1.073 134 L CA 2.587 57.419 54.840 -0.013 0.000 0.745 134 L CB -0.760 41.286 42.059 -0.022 0.000 0.894 134 L HN 0.328 nan 8.230 nan 0.000 0.432 135 D N -0.162 120.225 120.400 -0.021 0.000 2.104 135 D HA -0.251 4.390 4.640 0.002 0.000 0.194 135 D C 2.136 178.425 176.300 -0.019 0.000 0.994 135 D CA 1.613 55.600 54.000 -0.022 0.000 0.830 135 D CB -0.146 40.638 40.800 -0.027 0.000 0.959 135 D HN 0.417 nan 8.370 nan 0.000 0.452 136 K N 0.217 120.610 120.400 -0.013 0.000 2.057 136 K HA -0.128 4.194 4.320 0.002 0.000 0.207 136 K C 2.245 178.848 176.600 0.005 0.000 1.049 136 K CA 1.027 57.310 56.287 -0.007 0.000 0.931 136 K CB -0.336 32.165 32.500 0.001 0.000 0.714 136 K HN 0.129 nan 8.250 nan 0.000 0.440 137 C N 1.370 120.690 119.300 0.032 0.000 2.429 137 C HA -0.068 4.393 4.460 0.002 0.000 0.277 137 C C 2.611 177.609 174.990 0.013 0.000 1.262 137 C CA 1.058 60.128 59.018 0.086 0.000 1.733 137 C CB -0.678 27.126 27.740 0.107 0.000 2.010 137 C HN 0.555 nan 8.230 nan 0.000 0.483 138 Q N 0.007 119.801 119.800 -0.011 0.000 2.119 138 Q HA -0.081 4.260 4.340 0.002 0.000 0.201 138 Q C 2.425 178.377 176.000 -0.079 0.000 0.972 138 Q CA 1.700 57.480 55.803 -0.039 0.000 0.847 138 Q CB -0.261 28.463 28.738 -0.024 0.000 0.903 138 Q HN 0.778 nan 8.270 nan 0.000 0.433 139 A N 1.015 123.791 122.820 -0.072 0.000 1.930 139 A HA -0.205 4.116 4.320 0.002 0.000 0.217 139 A C 1.754 179.257 177.584 -0.135 0.000 1.175 139 A CA 1.287 53.275 52.037 -0.083 0.000 0.627 139 A CB -0.280 18.687 19.000 -0.056 0.000 0.815 139 A HN 0.312 nan 8.150 nan 0.000 0.443 140 E N -0.733 119.355 120.200 -0.187 0.000 2.072 140 E HA -0.171 4.181 4.350 0.002 0.000 0.191 140 E C 1.933 178.203 176.600 -0.551 0.000 0.985 140 E CA 1.176 57.376 56.400 -0.333 0.000 0.801 140 E CB -0.229 29.269 29.700 -0.336 0.000 0.750 140 E HN 0.524 nan 8.360 nan 0.000 0.452 141 L N 1.733 122.618 121.223 -0.564 0.000 2.056 141 L HA -0.169 4.172 4.340 0.002 0.000 0.207 141 L C 2.201 178.934 176.870 -0.227 0.000 1.078 141 L CA 1.842 56.416 54.840 -0.442 0.000 0.749 141 L CB -0.243 41.674 42.059 -0.238 0.000 0.901 141 L HN -0.105 nan 8.230 nan 0.000 0.433 142 K N -0.546 119.755 120.400 -0.165 0.000 2.097 142 K HA -0.207 4.114 4.320 0.002 0.000 0.206 142 K C 2.159 178.702 176.600 -0.096 0.000 1.049 142 K CA 1.465 57.690 56.287 -0.102 0.000 0.933 142 K CB -0.025 32.429 32.500 -0.078 0.000 0.717 142 K HN 0.337 nan 8.250 nan 0.000 0.442 143 K N 0.436 120.767 120.400 -0.116 0.000 2.026 143 K HA -0.160 4.161 4.320 0.002 0.000 0.208 143 K C 2.109 178.658 176.600 -0.086 0.000 1.048 143 K CA 1.113 57.345 56.287 -0.092 0.000 0.929 143 K CB -0.235 32.208 32.500 -0.094 0.000 0.713 143 K HN 0.098 nan 8.250 nan 0.000 0.439 144 L N 1.777 122.926 121.223 -0.124 0.000 2.083 144 L HA -0.160 4.181 4.340 0.002 0.000 0.209 144 L C 2.132 178.969 176.870 -0.055 0.000 1.083 144 L CA 1.583 56.370 54.840 -0.089 0.000 0.752 144 L CB -0.347 41.636 42.059 -0.125 0.000 0.899 144 L HN 0.052 nan 8.230 nan 0.000 0.433 145 R N -0.673 119.789 120.500 -0.063 0.000 2.075 145 R HA -0.157 4.185 4.340 0.002 0.000 0.232 145 R C 2.326 178.608 176.300 -0.030 0.000 1.126 145 R CA 1.561 57.637 56.100 -0.039 0.000 0.963 145 R CB -0.236 30.039 30.300 -0.040 0.000 0.858 145 R HN 0.313 nan 8.270 nan 0.000 0.435 146 K N 0.536 120.915 120.400 -0.035 0.000 2.097 146 K HA -0.184 4.138 4.320 0.002 0.000 0.206 146 K C 2.045 178.632 176.600 -0.022 0.000 1.049 146 K CA 1.335 57.606 56.287 -0.027 0.000 0.933 146 K CB 0.035 32.517 32.500 -0.030 0.000 0.717 146 K HN 0.019 nan 8.250 nan 0.000 0.442 147 K N 0.323 120.709 120.400 -0.024 0.000 2.007 147 K HA -0.122 4.199 4.320 0.002 0.000 0.206 147 K C 2.201 178.795 176.600 -0.010 0.000 1.047 147 K CA 1.737 58.014 56.287 -0.016 0.000 0.937 147 K CB -0.030 32.461 32.500 -0.016 0.000 0.718 147 K HN 0.156 nan 8.250 nan 0.000 0.438 148 S N 0.114 115.808 115.700 -0.010 0.000 2.383 148 S HA -0.202 4.269 4.470 0.002 0.000 0.227 148 S C 2.450 177.047 174.600 -0.005 0.000 1.026 148 S CA 1.425 59.622 58.200 -0.004 0.000 0.981 148 S CB -0.836 62.364 63.200 -0.001 0.000 0.818 148 S HN 0.498 nan 8.310 nan 0.000 0.472 149 Q N 1.643 121.439 119.800 -0.008 0.000 2.030 149 Q HA 0.115 4.456 4.340 0.002 0.000 0.204 149 Q C 2.072 178.069 176.000 -0.006 0.000 0.986 149 Q CA 1.662 57.461 55.803 -0.007 0.000 0.843 149 Q CB -1.834 26.899 28.738 -0.009 0.000 0.904 149 Q HN 0.880 nan 8.270 nan 0.000 0.420 150 G N -0.107 108.689 108.800 -0.007 0.000 3.455 150 G HA2 0.501 4.462 3.960 0.002 0.000 0.250 150 G HA3 0.501 4.462 3.960 0.002 0.000 0.250 150 G C 0.164 175.061 174.900 -0.004 0.000 1.071 150 G CA 0.853 45.949 45.100 -0.006 0.000 1.812 150 G HN 1.049 nan 8.290 nan 0.000 0.643 151 S N -1.121 114.577 115.700 -0.003 0.000 2.541 151 S HA 0.702 5.173 4.470 0.002 0.000 0.271 151 S C 0.952 175.551 174.600 -0.001 0.000 1.133 151 S CA 0.111 58.310 58.200 -0.002 0.000 0.876 151 S CB 0.974 64.173 63.200 -0.001 0.000 1.105 151 S HN 0.552 nan 8.310 nan 0.000 0.470 152 K N 0.007 120.407 120.400 -0.000 0.000 2.209 152 K HA 0.203 4.524 4.320 0.002 0.000 0.204 152 K C 0.862 177.463 176.600 0.001 0.000 1.048 152 K CA 1.950 58.237 56.287 -0.000 0.000 0.940 152 K CB -1.385 31.115 32.500 -0.000 0.000 0.729 152 K HN 1.749 nan 8.250 nan 0.000 0.451 153 N N 1.557 120.258 118.700 0.001 0.000 2.851 153 N HA 0.438 5.179 4.740 0.002 0.000 0.248 153 N C -2.008 173.504 175.510 0.003 0.000 1.221 153 N CA -1.012 52.040 53.050 0.002 0.000 0.847 153 N CB 0.941 39.430 38.487 0.003 0.000 1.150 153 N HN 0.182 nan 8.380 nan 0.000 0.507 154 P HA -0.012 nan 4.420 nan 0.000 0.225 154 P C 2.106 179.410 177.300 0.006 0.000 1.156 154 P CA 1.518 64.620 63.100 0.004 0.000 0.787 154 P CB 0.320 32.021 31.700 0.002 0.000 0.802 155 Q N 0.717 120.520 119.800 0.006 0.000 2.170 155 Q HA -0.183 4.159 4.340 0.002 0.000 0.203 155 Q C 2.393 178.399 176.000 0.009 0.000 0.976 155 Q CA 2.597 58.404 55.803 0.007 0.000 0.858 155 Q CB -1.886 26.855 28.738 0.005 0.000 0.907 155 Q HN 0.394 nan 8.270 nan 0.000 0.433 156 K N -0.932 119.473 120.400 0.009 0.000 2.032 156 K HA -0.085 4.237 4.320 0.002 0.000 0.209 156 K C 2.285 178.894 176.600 0.014 0.000 1.048 156 K CA 2.170 58.463 56.287 0.010 0.000 0.927 156 K CB -1.846 30.659 32.500 0.008 0.000 0.712 156 K HN 1.340 nan 8.250 nan 0.000 0.441 157 Y N 0.079 120.390 120.300 0.017 0.000 2.490 157 Y HA 0.410 4.961 4.550 0.002 0.000 0.281 157 Y C 2.680 178.600 175.900 0.034 0.000 1.174 157 Y CA 1.124 59.240 58.100 0.026 0.000 1.295 157 Y CB -0.632 37.843 38.460 0.025 0.000 1.062 157 Y HN 0.444 nan 8.280 nan 0.000 0.522 158 S N -0.636 115.080 115.700 0.026 0.000 2.461 158 S HA -0.144 4.327 4.470 0.002 0.000 0.228 158 S C 1.829 176.449 174.600 0.033 0.000 1.005 158 S CA 1.004 59.221 58.200 0.029 0.000 0.942 158 S CB -0.524 62.688 63.200 0.019 0.000 0.776 158 S HN 0.791 nan 8.310 nan 0.000 0.514 159 D N 0.829 121.245 120.400 0.027 0.000 2.144 159 D HA -0.101 4.540 4.640 0.002 0.000 0.200 159 D C 1.928 178.244 176.300 0.027 0.000 0.978 159 D CA 0.919 54.931 54.000 0.020 0.000 0.833 159 D CB 0.034 40.841 40.800 0.011 0.000 0.961 159 D HN 0.256 nan 8.370 nan 0.000 0.470 160 K N 1.243 121.672 120.400 0.047 0.000 2.155 160 K HA -0.068 4.254 4.320 0.002 0.000 0.203 160 K C 1.906 178.610 176.600 0.174 0.000 1.052 160 K CA 1.021 57.354 56.287 0.076 0.000 0.948 160 K CB -0.016 32.548 32.500 0.106 0.000 0.728 160 K HN 0.123 nan 8.250 nan 0.000 0.448 161 E N 0.082 120.372 120.200 0.150 0.000 2.072 161 E HA -0.146 4.205 4.350 0.002 0.000 0.191 161 E C 1.926 178.603 176.600 0.129 0.000 0.985 161 E CA 1.288 57.781 56.400 0.156 0.000 0.801 161 E CB -0.119 29.626 29.700 0.075 0.000 0.750 161 E HN 0.232 nan 8.360 nan 0.000 0.452 162 L N 0.739 122.006 121.223 0.074 0.000 2.093 162 L HA -0.218 4.123 4.340 0.002 0.000 0.208 162 L C 2.748 179.641 176.870 0.039 0.000 1.085 162 L CA 1.148 56.016 54.840 0.048 0.000 0.755 162 L CB -0.278 41.796 42.059 0.026 0.000 0.904 162 L HN 0.173 nan 8.230 nan 0.000 0.435 163 Q N -0.762 119.049 119.800 0.018 0.000 2.124 163 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 163 Q C 2.189 178.152 176.000 -0.062 0.000 0.977 163 Q CA 1.714 57.489 55.803 -0.047 0.000 0.850 163 Q CB -0.114 28.559 28.738 -0.109 0.000 0.901 163 Q HN 0.479 nan 8.270 nan 0.000 0.429 164 Y N -0.095 120.201 120.300 -0.007 0.000 2.242 164 Y HA -0.176 4.375 4.550 0.002 0.000 0.291 164 Y C 1.989 177.884 175.900 -0.008 0.000 1.137 164 Y CA 1.054 59.150 58.100 -0.008 0.000 1.181 164 Y CB 0.160 38.615 38.460 -0.008 0.000 0.989 164 Y HN 0.140 nan 8.280 nan 0.000 0.527 165 I N -0.284 120.378 120.570 0.154 0.000 2.226 165 I HA -0.320 3.852 4.170 0.002 0.000 0.245 165 I C 1.772 177.920 176.117 0.053 0.000 1.100 165 I CA 1.289 62.639 61.300 0.084 0.000 1.374 165 I CB -0.315 37.719 38.000 0.057 0.000 1.057 165 I HN 0.219 nan 8.210 nan 0.000 0.413 166 D N 1.098 121.519 120.400 0.035 0.000 2.097 166 D HA -0.164 4.477 4.640 0.002 0.000 0.195 166 D C 2.283 178.589 176.300 0.010 0.000 0.989 166 D CA 1.677 55.685 54.000 0.013 0.000 0.827 166 D CB -0.272 40.526 40.800 -0.004 0.000 0.966 166 D HN 0.333 nan 8.370 nan 0.000 0.456 167 A N 0.733 123.556 122.820 0.005 0.000 1.908 167 A HA -0.175 4.146 4.320 0.002 0.000 0.218 167 A C 2.420 180.021 177.584 0.027 0.000 1.181 167 A CA 1.095 53.132 52.037 0.001 0.000 0.627 167 A CB -0.806 18.179 19.000 -0.026 0.000 0.818 167 A HN 0.218 nan 8.150 nan 0.000 0.445 168 I N -0.292 120.311 120.570 0.055 0.000 2.179 168 I HA -0.247 3.924 4.170 0.002 0.000 0.242 168 I C 2.714 178.847 176.117 0.026 0.000 1.088 168 I CA 1.599 62.927 61.300 0.047 0.000 1.357 168 I CB -0.278 37.756 38.000 0.056 0.000 1.051 168 I HN 0.247 nan 8.210 nan 0.000 0.409 169 S N 0.837 116.551 115.700 0.024 0.000 2.368 169 S HA -0.142 4.329 4.470 0.002 0.000 0.225 169 S C 1.728 176.336 174.600 0.014 0.000 1.030 169 S CA 1.266 59.477 58.200 0.017 0.000 0.999 169 S CB -0.409 62.801 63.200 0.016 0.000 0.844 169 S HN 0.441 nan 8.310 nan 0.000 0.459 170 N N 1.557 120.263 118.700 0.011 0.000 2.084 170 N HA -0.066 4.675 4.740 0.002 0.000 0.190 170 N C 1.591 177.104 175.510 0.006 0.000 1.030 170 N CA 1.116 54.170 53.050 0.007 0.000 0.849 170 N CB -0.281 38.206 38.487 -0.000 0.000 1.012 170 N HN 0.415 nan 8.380 nan 0.000 0.423 171 K N 0.843 121.246 120.400 0.004 0.000 2.057 171 K HA -0.105 4.216 4.320 0.002 0.000 0.206 171 K C 2.151 178.751 176.600 -0.001 0.000 1.050 171 K CA 0.887 57.172 56.287 -0.004 0.000 0.935 171 K CB -0.095 32.402 32.500 -0.005 0.000 0.715 171 K HN 0.204 nan 8.250 nan 0.000 0.439 172 Q N -0.012 119.792 119.800 0.006 0.000 2.084 172 Q HA -0.140 4.201 4.340 0.002 0.000 0.202 172 Q C 2.071 178.082 176.000 0.019 0.000 0.978 172 Q CA 1.848 57.656 55.803 0.009 0.000 0.844 172 Q CB -0.220 28.524 28.738 0.010 0.000 0.898 172 Q HN 0.428 nan 8.270 nan 0.000 0.426 173 G N 0.464 109.277 108.800 0.021 0.000 2.440 173 G HA2 -0.338 3.624 3.960 0.002 0.000 0.218 173 G HA3 -0.338 3.624 3.960 0.002 0.000 0.218 173 G C 1.198 176.123 174.900 0.042 0.000 1.154 173 G CA 0.957 46.075 45.100 0.030 0.000 0.767 173 G HN 0.526 nan 8.290 nan 0.000 0.552 174 E N -0.269 119.952 120.200 0.034 0.000 2.077 174 E HA -0.113 4.238 4.350 0.002 0.000 0.193 174 E C 2.398 179.041 176.600 0.072 0.000 0.989 174 E CA 0.885 57.313 56.400 0.046 0.000 0.800 174 E CB -0.199 29.509 29.700 0.013 0.000 0.746 174 E HN 0.312 nan 8.360 nan 0.000 0.452 175 L N 1.540 122.788 121.223 0.042 0.000 2.017 175 L HA -0.177 4.164 4.340 0.002 0.000 0.208 175 L C 1.955 178.893 176.870 0.114 0.000 1.073 175 L CA 1.978 56.852 54.840 0.055 0.000 0.745 175 L CB -0.394 41.666 42.059 0.001 0.000 0.894 175 L HN 0.127 nan 8.230 nan 0.000 0.432 176 E N -0.592 119.656 120.200 0.081 0.000 2.058 176 E HA -0.277 4.074 4.350 0.002 0.000 0.194 176 E C 1.996 178.661 176.600 0.108 0.000 0.997 176 E CA 1.431 57.881 56.400 0.084 0.000 0.801 176 E CB -0.303 29.430 29.700 0.055 0.000 0.746 176 E HN 0.593 nan 8.360 nan 0.000 0.450 177 N N 0.097 118.863 118.700 0.109 0.000 2.120 177 N HA -0.229 4.512 4.740 0.002 0.000 0.188 177 N C 1.707 177.310 175.510 0.154 0.000 1.024 177 N CA 1.118 54.236 53.050 0.114 0.000 0.852 177 N CB -0.236 38.310 38.487 0.099 0.000 1.003 177 N HN 0.165 nan 8.380 nan 0.000 0.424 178 Y N 0.262 120.606 120.300 0.073 0.000 2.165 178 Y HA -0.152 4.399 4.550 0.002 0.000 0.286 178 Y C 2.117 178.133 175.900 0.193 0.000 1.155 178 Y CA 1.435 59.598 58.100 0.105 0.000 1.164 178 Y CB -0.421 38.073 38.460 0.057 0.000 0.978 178 Y HN -0.040 nan 8.280 nan 0.000 0.513 179 V N -0.233 119.829 119.914 0.247 0.000 2.358 179 V HA -0.273 3.848 4.120 0.002 0.000 0.246 179 V C 2.546 178.747 176.094 0.178 0.000 1.047 179 V CA 2.010 64.466 62.300 0.260 0.000 1.035 179 V CB -0.968 30.993 31.823 0.230 0.000 0.658 179 V HN 0.627 nan 8.190 nan 0.000 0.452 180 S N -0.464 115.316 115.700 0.135 0.000 2.387 180 S HA -0.206 4.265 4.470 0.002 0.000 0.226 180 S C 1.688 176.353 174.600 0.110 0.000 1.026 180 S CA 1.359 59.644 58.200 0.141 0.000 0.972 180 S CB -0.461 62.806 63.200 0.112 0.000 0.814 180 S HN 0.538 nan 8.310 nan 0.000 0.477 181 D N 2.209 122.638 120.400 0.047 0.000 2.117 181 D HA 0.011 4.652 4.640 0.002 0.000 0.197 181 D C 2.198 178.466 176.300 -0.052 0.000 0.987 181 D CA 1.438 55.431 54.000 -0.010 0.000 0.829 181 D CB -1.056 39.724 40.800 -0.033 0.000 0.961 181 D HN 0.558 nan 8.370 nan 0.000 0.460 182 G N -0.454 108.294 108.800 -0.087 0.000 2.442 182 G HA2 -0.310 3.652 3.960 0.002 0.000 0.219 182 G HA3 -0.310 3.652 3.960 0.002 0.000 0.219 182 G C 1.592 176.439 174.900 -0.089 0.000 1.141 182 G CA 0.682 45.697 45.100 -0.142 0.000 0.763 182 G HN 0.282 nan 8.290 nan 0.000 0.554 183 Y N 1.249 121.475 120.300 -0.123 0.000 2.184 183 Y HA 0.033 4.583 4.550 0.001 0.000 0.290 183 Y C 2.721 178.556 175.900 -0.108 0.000 1.129 183 Y CA 1.842 59.874 58.100 -0.113 0.000 1.144 183 Y CB -0.349 38.081 38.460 -0.050 0.000 0.995 183 Y HN 0.173 nan 8.280 nan 0.000 0.513 184 K N -0.714 119.588 120.400 -0.165 0.000 2.063 184 K HA -0.178 4.143 4.320 0.002 0.000 0.208 184 K C 1.902 178.385 176.600 -0.194 0.000 1.048 184 K CA 2.059 58.211 56.287 -0.225 0.000 0.928 184 K CB -0.275 32.165 32.500 -0.099 0.000 0.713 184 K HN 0.340 nan 8.250 nan 0.000 0.442 185 T N 0.669 115.144 114.554 -0.131 0.000 2.708 185 T HA -0.136 4.215 4.350 0.002 0.000 0.266 185 T C 1.847 176.453 174.700 -0.157 0.000 1.037 185 T CA 1.362 63.403 62.100 -0.099 0.000 1.146 185 T CB -0.314 68.530 68.868 -0.040 0.000 0.865 185 T HN 0.426 nan 8.240 nan 0.000 0.435 186 A N 1.194 123.871 122.820 -0.239 0.000 1.902 186 A HA -0.006 4.315 4.320 0.002 0.000 0.217 186 A C 2.312 179.658 177.584 -0.397 0.000 1.181 186 A CA 1.266 53.029 52.037 -0.456 0.000 0.623 186 A CB -0.877 17.814 19.000 -0.515 0.000 0.818 186 A HN 0.476 nan 8.150 nan 0.000 0.443 187 L N -0.811 120.192 121.223 -0.366 0.000 2.046 187 L HA -0.158 4.183 4.340 0.002 0.000 0.208 187 L C 2.786 179.524 176.870 -0.220 0.000 1.077 187 L CA 1.738 56.387 54.840 -0.318 0.000 0.747 187 L CB -0.859 40.951 42.059 -0.415 0.000 0.896 187 L HN 0.347 nan 8.230 nan 0.000 0.432 188 T N -1.014 113.424 114.554 -0.194 0.000 2.746 188 T HA -0.145 4.206 4.350 0.002 0.000 0.267 188 T C 1.776 176.400 174.700 -0.127 0.000 1.039 188 T CA 1.074 63.096 62.100 -0.130 0.000 1.142 188 T CB -0.116 68.692 68.868 -0.100 0.000 0.866 188 T HN 0.301 nan 8.240 nan 0.000 0.444 189 E N 1.114 121.223 120.200 -0.151 0.000 2.077 189 E HA -0.160 4.192 4.350 0.002 0.000 0.193 189 E C 2.225 178.690 176.600 -0.225 0.000 0.989 189 E CA 0.944 57.254 56.400 -0.150 0.000 0.800 189 E CB -0.287 29.338 29.700 -0.126 0.000 0.746 189 E HN 0.646 nan 8.360 nan 0.000 0.452 190 E N 1.054 121.104 120.200 -0.250 0.000 2.051 190 E HA -0.214 4.137 4.350 0.002 0.000 0.192 190 E C 2.290 178.815 176.600 -0.125 0.000 0.991 190 E CA 0.950 57.204 56.400 -0.243 0.000 0.799 190 E CB -0.001 29.608 29.700 -0.152 0.000 0.748 190 E HN 0.045 nan 8.360 nan 0.000 0.449 191 R N 0.199 120.667 120.500 -0.053 0.000 2.075 191 R HA -0.065 4.276 4.340 0.002 0.000 0.232 191 R C 2.536 178.850 176.300 0.023 0.000 1.126 191 R CA 1.075 57.196 56.100 0.035 0.000 0.963 191 R CB -0.041 30.252 30.300 -0.012 0.000 0.858 191 R HN 0.093 nan 8.270 nan 0.000 0.435 192 R N 0.110 120.583 120.500 -0.045 0.000 2.139 192 R HA -0.153 4.189 4.340 0.002 0.000 0.243 192 R C 2.295 178.577 176.300 -0.029 0.000 1.145 192 R CA 1.581 57.663 56.100 -0.031 0.000 0.976 192 R CB -0.237 30.021 30.300 -0.069 0.000 0.866 192 R HN 0.311 nan 8.270 nan 0.000 0.449 193 R N -0.636 119.755 120.500 -0.181 0.000 2.093 193 R HA -0.007 4.334 4.340 0.002 0.000 0.224 193 R C 2.131 178.364 176.300 -0.111 0.000 1.101 193 R CA 1.090 57.021 56.100 -0.282 0.000 0.979 193 R CB -0.197 29.613 30.300 -0.817 0.000 0.877 193 R HN 0.163 nan 8.270 nan 0.000 0.441 194 F N -0.022 119.904 119.950 -0.040 0.000 2.146 194 F HA -0.254 4.274 4.527 0.002 0.000 0.298 194 F C 2.547 178.396 175.800 0.081 0.000 1.096 194 F CA 0.787 58.849 58.000 0.103 0.000 1.275 194 F CB -0.308 38.720 39.000 0.046 0.000 1.008 194 F HN 0.050 nan 8.300 nan 0.000 0.480 195 C N -0.506 118.932 119.300 0.229 0.000 2.429 195 C HA -0.206 4.255 4.460 0.002 0.000 0.277 195 C C 2.629 177.708 174.990 0.147 0.000 1.262 195 C CA 0.587 59.695 59.018 0.150 0.000 1.733 195 C CB -1.299 26.504 27.740 0.106 0.000 2.010 195 C HN 0.511 nan 8.230 nan 0.000 0.483 196 F N 1.290 121.256 119.950 0.028 0.000 2.102 196 F HA -0.137 4.391 4.527 0.001 0.000 0.298 196 F C 2.096 177.912 175.800 0.028 0.000 1.105 196 F CA 1.691 59.700 58.000 0.015 0.000 1.239 196 F CB -0.582 38.415 39.000 -0.006 0.000 0.991 196 F HN 0.144 nan 8.300 nan 0.000 0.474 197 L N -0.068 121.244 121.223 0.149 0.000 2.012 197 L HA -0.180 4.161 4.340 0.002 0.000 0.210 197 L C 2.177 179.023 176.870 -0.040 0.000 1.073 197 L CA 1.842 56.696 54.840 0.023 0.000 0.748 197 L CB -1.087 40.995 42.059 0.038 0.000 0.891 197 L HN 0.054 nan 8.230 nan 0.000 0.431 198 V N 0.030 119.955 119.914 0.018 0.000 2.343 198 V HA -0.295 3.826 4.120 0.002 0.000 0.247 198 V C 2.611 178.683 176.094 -0.037 0.000 1.051 198 V CA 1.970 64.275 62.300 0.008 0.000 1.036 198 V CB -0.804 31.043 31.823 0.040 0.000 0.654 198 V HN 0.647 nan 8.190 nan 0.000 0.451 199 E N 0.295 120.445 120.200 -0.082 0.000 2.049 199 E HA -0.287 4.064 4.350 0.002 0.000 0.198 199 E C 2.260 178.750 176.600 -0.182 0.000 1.007 199 E CA 1.468 57.787 56.400 -0.134 0.000 0.809 199 E CB -0.012 29.580 29.700 -0.180 0.000 0.749 199 E HN 0.418 nan 8.360 nan 0.000 0.450 200 K N 0.299 120.524 120.400 -0.292 0.000 2.057 200 K HA -0.137 4.184 4.320 0.002 0.000 0.207 200 K C 2.199 178.755 176.600 -0.073 0.000 1.049 200 K CA 0.929 57.071 56.287 -0.243 0.000 0.931 200 K CB -0.377 31.938 32.500 -0.308 0.000 0.714 200 K HN 0.226 nan 8.250 nan 0.000 0.440 201 Q N 0.493 120.282 119.800 -0.018 0.000 2.061 201 Q HA -0.131 4.210 4.340 0.002 0.000 0.204 201 Q C 2.427 178.464 176.000 0.062 0.000 0.984 201 Q CA 1.217 57.062 55.803 0.070 0.000 0.846 201 Q CB -0.695 28.091 28.738 0.081 0.000 0.902 201 Q HN 0.309 nan 8.270 nan 0.000 0.421 202 C N 0.243 119.557 119.300 0.023 0.000 2.413 202 C HA -0.158 4.304 4.460 0.002 0.000 0.277 202 C C 2.803 177.808 174.990 0.026 0.000 1.265 202 C CA 0.744 59.777 59.018 0.024 0.000 1.752 202 C CB -1.276 26.467 27.740 0.004 0.000 1.998 202 C HN 0.590 nan 8.230 nan 0.000 0.489 203 A N 0.665 123.487 122.820 0.004 0.000 1.902 203 A HA -0.110 4.211 4.320 0.002 0.000 0.217 203 A C 2.352 179.961 177.584 0.043 0.000 1.181 203 A CA 2.290 54.331 52.037 0.007 0.000 0.623 203 A CB -0.857 18.126 19.000 -0.027 0.000 0.818 203 A HN 0.669 nan 8.150 nan 0.000 0.443 204 V N -2.466 117.493 119.914 0.076 0.000 2.453 204 V HA 0.055 4.176 4.120 0.002 0.000 0.247 204 V C 2.466 178.630 176.094 0.117 0.000 1.048 204 V CA 1.770 64.146 62.300 0.127 0.000 1.049 204 V CB -1.213 30.760 31.823 0.250 0.000 0.672 204 V HN 0.522 nan 8.190 nan 0.000 0.457 205 A N 0.524 123.414 122.820 0.116 0.000 1.978 205 A HA -0.236 4.085 4.320 0.002 0.000 0.220 205 A C 2.393 180.035 177.584 0.097 0.000 1.170 205 A CA 2.295 54.401 52.037 0.115 0.000 0.636 205 A CB -0.691 18.371 19.000 0.103 0.000 0.810 205 A HN 0.689 nan 8.150 nan 0.000 0.448 206 K N -0.396 120.047 120.400 0.072 0.000 2.097 206 K HA -0.137 4.185 4.320 0.002 0.000 0.205 206 K C 1.619 178.256 176.600 0.061 0.000 1.050 206 K CA 1.406 57.728 56.287 0.058 0.000 0.938 206 K CB -0.164 32.359 32.500 0.039 0.000 0.718 206 K HN 0.466 nan 8.250 nan 0.000 0.442 207 N N 0.182 118.917 118.700 0.059 0.000 2.216 207 N HA -0.067 4.675 4.740 0.002 0.000 0.183 207 N C 1.719 177.267 175.510 0.064 0.000 1.017 207 N CA 1.086 54.166 53.050 0.049 0.000 0.861 207 N CB -0.027 38.480 38.487 0.032 0.000 0.986 207 N HN 0.114 nan 8.380 nan 0.000 0.428 208 S N 1.273 117.024 115.700 0.085 0.000 2.368 208 S HA -0.075 4.396 4.470 0.002 0.000 0.225 208 S C 2.178 176.876 174.600 0.163 0.000 1.030 208 S CA 1.122 59.396 58.200 0.123 0.000 0.999 208 S CB -0.256 63.056 63.200 0.186 0.000 0.844 208 S HN 0.462 nan 8.310 nan 0.000 0.459 209 A N 1.681 124.599 122.820 0.163 0.000 1.908 209 A HA 0.065 4.386 4.320 0.002 0.000 0.218 209 A C 2.369 180.011 177.584 0.097 0.000 1.181 209 A CA 1.780 53.906 52.037 0.149 0.000 0.627 209 A CB -1.110 17.951 19.000 0.102 0.000 0.818 209 A HN 0.526 nan 8.150 nan 0.000 0.445 210 A N -1.386 121.480 122.820 0.076 0.000 1.930 210 A HA -0.065 4.256 4.320 0.002 0.000 0.217 210 A C 2.129 179.746 177.584 0.054 0.000 1.175 210 A CA 1.670 53.739 52.037 0.053 0.000 0.627 210 A CB -0.818 18.209 19.000 0.045 0.000 0.815 210 A HN 0.809 nan 8.150 nan 0.000 0.443 211 Y N 0.525 120.769 120.300 -0.094 0.000 2.097 211 Y HA -0.278 4.273 4.550 0.002 0.000 0.282 211 Y C 2.449 178.257 175.900 -0.154 0.000 1.152 211 Y CA 2.253 60.253 58.100 -0.168 0.000 1.136 211 Y CB -0.654 37.640 38.460 -0.277 0.000 0.975 211 Y HN 0.483 nan 8.280 nan 0.000 0.498 212 H N -0.334 118.561 119.070 -0.293 0.000 2.389 212 H HA -0.093 4.464 4.556 0.002 0.000 0.299 212 H C 2.564 177.770 175.328 -0.203 0.000 1.081 212 H CA 1.639 57.471 56.048 -0.360 0.000 1.345 212 H CB -0.743 28.914 29.762 -0.175 0.000 1.393 212 H HN 0.531 nan 8.280 nan 0.000 0.520 213 S N 0.768 116.470 115.700 0.003 0.000 2.383 213 S HA -0.140 4.331 4.470 0.002 0.000 0.227 213 S C 2.152 176.730 174.600 -0.037 0.000 1.026 213 S CA 1.308 59.502 58.200 -0.009 0.000 0.981 213 S CB 0.028 63.233 63.200 0.008 0.000 0.818 213 S HN 0.159 nan 8.310 nan 0.000 0.472 214 K N 2.187 122.557 120.400 -0.049 0.000 2.032 214 K HA 0.036 4.357 4.320 0.002 0.000 0.209 214 K C 2.177 178.732 176.600 -0.075 0.000 1.048 214 K CA 1.784 58.041 56.287 -0.051 0.000 0.927 214 K CB -1.385 31.095 32.500 -0.033 0.000 0.712 214 K HN 0.414 nan 8.250 nan 0.000 0.441 215 G N 0.900 109.619 108.800 -0.134 0.000 2.446 215 G HA2 -0.328 3.633 3.960 0.002 0.000 0.217 215 G HA3 -0.328 3.633 3.960 0.002 0.000 0.217 215 G C 1.557 176.415 174.900 -0.071 0.000 1.168 215 G CA 1.169 46.195 45.100 -0.124 0.000 0.771 215 G HN 0.452 nan 8.290 nan 0.000 0.551 216 K N 0.675 121.036 120.400 -0.066 0.000 2.032 216 K HA -0.155 4.166 4.320 0.002 0.000 0.209 216 K C 2.372 178.939 176.600 -0.055 0.000 1.048 216 K CA 1.820 58.076 56.287 -0.051 0.000 0.927 216 K CB -0.294 32.181 32.500 -0.042 0.000 0.712 216 K HN 0.478 nan 8.250 nan 0.000 0.441 217 E N 0.709 120.878 120.200 -0.052 0.000 2.038 217 E HA -0.224 4.127 4.350 0.002 0.000 0.195 217 E C 2.134 178.694 176.600 -0.066 0.000 1.000 217 E CA 1.515 57.884 56.400 -0.052 0.000 0.803 217 E CB -0.181 29.495 29.700 -0.040 0.000 0.750 217 E HN 0.374 nan 8.360 nan 0.000 0.448 218 L N 0.410 121.597 121.223 -0.061 0.000 2.093 218 L HA -0.161 4.180 4.340 0.002 0.000 0.208 218 L C 2.614 179.409 176.870 -0.125 0.000 1.085 218 L CA 0.737 55.537 54.840 -0.067 0.000 0.755 218 L CB -0.269 41.773 42.059 -0.029 0.000 0.904 218 L HN 0.274 nan 8.230 nan 0.000 0.435 219 L N -0.715 120.440 121.223 -0.114 0.000 2.179 219 L HA -0.079 4.262 4.340 0.002 0.000 0.208 219 L C 2.843 179.587 176.870 -0.210 0.000 1.096 219 L CA 0.808 55.544 54.840 -0.173 0.000 0.779 219 L CB -0.632 41.387 42.059 -0.067 0.000 0.922 219 L HN 0.183 nan 8.230 nan 0.000 0.443 220 A N -0.262 122.474 122.820 -0.141 0.000 1.933 220 A HA -0.256 4.065 4.320 0.002 0.000 0.218 220 A C 2.230 179.721 177.584 -0.154 0.000 1.175 220 A CA 1.623 53.585 52.037 -0.125 0.000 0.628 220 A CB -0.391 18.559 19.000 -0.083 0.000 0.814 220 A HN 0.435 nan 8.150 nan 0.000 0.444 221 Q N -0.676 119.025 119.800 -0.165 0.000 2.016 221 Q HA -0.113 4.229 4.340 0.002 0.000 0.200 221 Q C 2.005 177.840 176.000 -0.274 0.000 0.978 221 Q CA 1.553 57.254 55.803 -0.170 0.000 0.833 221 Q CB -0.061 28.600 28.738 -0.128 0.000 0.895 221 Q HN 0.377 nan 8.270 nan 0.000 0.427 222 K N 0.120 120.249 120.400 -0.451 0.000 2.166 222 K HA -0.015 4.306 4.320 0.002 0.000 0.201 222 K C 2.000 177.917 176.600 -1.137 0.000 1.052 222 K CA 0.316 56.096 56.287 -0.845 0.000 0.969 222 K CB -0.359 31.451 32.500 -1.150 0.000 0.761 222 K HN 0.105 nan 8.250 nan 0.000 0.459 223 L N 2.679 123.403 121.223 -0.832 0.000 2.012 223 L HA -0.116 4.226 4.340 0.002 0.000 0.210 223 L C -1.118 175.629 176.870 -0.205 0.000 1.073 223 L CA 2.033 56.588 54.840 -0.476 0.000 0.748 223 L CB -1.393 40.540 42.059 -0.210 0.000 0.891 223 L HN 0.044 nan 8.230 nan 0.000 0.431 224 P HA -0.203 nan 4.420 nan 0.000 0.216 224 P C 2.137 179.407 177.300 -0.050 0.000 1.150 224 P CA 1.719 64.771 63.100 -0.080 0.000 0.843 224 P CB -0.092 31.561 31.700 -0.080 0.000 0.787 225 L N -2.401 118.757 121.223 -0.108 0.000 2.056 225 L HA -0.099 4.242 4.340 0.002 0.000 0.207 225 L C 2.826 179.782 176.870 0.142 0.000 1.078 225 L CA 1.309 56.139 54.840 -0.016 0.000 0.749 225 L CB -1.166 40.863 42.059 -0.050 0.000 0.901 225 L HN -0.007 nan 8.230 nan 0.000 0.433 226 W N 0.777 122.083 121.300 0.011 0.000 2.358 226 W HA -0.147 4.514 4.660 0.002 0.000 0.303 226 W C 2.647 179.170 176.519 0.007 0.000 1.208 226 W CA 0.594 57.945 57.345 0.010 0.000 1.274 226 W CB -1.166 28.307 29.460 0.021 0.000 1.138 226 W HN 0.285 nan 8.180 nan 0.000 0.515 227 Q N 0.095 120.027 119.800 0.220 0.000 2.084 227 Q HA -0.232 4.110 4.340 0.002 0.000 0.202 227 Q C 2.189 178.240 176.000 0.086 0.000 0.978 227 Q CA 1.884 57.762 55.803 0.125 0.000 0.844 227 Q CB -0.496 28.290 28.738 0.079 0.000 0.898 227 Q HN 0.417 nan 8.270 nan 0.000 0.426 228 Q N -0.083 119.762 119.800 0.075 0.000 2.119 228 Q HA -0.125 4.216 4.340 0.002 0.000 0.201 228 Q C 2.078 178.112 176.000 0.057 0.000 0.972 228 Q CA 1.300 57.135 55.803 0.053 0.000 0.847 228 Q CB -0.164 28.598 28.738 0.039 0.000 0.903 228 Q HN 0.384 nan 8.270 nan 0.000 0.433 229 A N 0.697 123.567 122.820 0.084 0.000 1.898 229 A HA -0.169 4.152 4.320 0.002 0.000 0.216 229 A C 2.207 179.814 177.584 0.037 0.000 1.181 229 A CA 1.417 53.493 52.037 0.066 0.000 0.620 229 A CB -0.793 18.263 19.000 0.092 0.000 0.819 229 A HN 0.685 nan 8.150 nan 0.000 0.442 230 C N -2.004 117.321 119.300 0.042 0.000 2.613 230 C HA 0.669 5.130 4.460 0.002 0.000 0.273 230 C C 2.299 177.300 174.990 0.018 0.000 1.304 230 C CA -0.352 58.677 59.018 0.018 0.000 1.702 230 C CB -1.386 26.362 27.740 0.014 0.000 1.792 230 C HN 0.612 nan 8.230 nan 0.000 0.588 231 A N 0.337 123.172 122.820 0.025 0.000 2.119 231 A HA 0.038 4.360 4.320 0.002 0.000 0.217 231 A C 0.880 178.471 177.584 0.012 0.000 1.153 231 A CA 1.529 53.578 52.037 0.021 0.000 0.692 231 A CB -0.247 18.767 19.000 0.024 0.000 0.799 231 A HN 0.593 nan 8.150 nan 0.000 0.458 232 D N -1.156 119.249 120.400 0.008 0.000 2.378 232 D HA 0.314 4.955 4.640 0.002 0.000 0.265 232 D C -2.116 174.183 176.300 -0.001 0.000 1.229 232 D CA -1.677 52.325 54.000 0.004 0.000 0.914 232 D CB 1.208 42.011 40.800 0.004 0.000 1.140 232 D HN 0.044 nan 8.370 nan 0.000 0.516 233 P HA 0.006 nan 4.420 nan 0.000 0.241 233 P C 0.866 178.161 177.300 -0.007 0.000 1.191 233 P CA 0.318 63.413 63.100 -0.007 0.000 0.771 233 P CB 0.223 31.919 31.700 -0.008 0.000 0.929 234 S N -1.477 114.220 115.700 -0.005 0.000 2.575 234 S HA 0.065 4.536 4.470 0.002 0.000 0.215 234 S C 0.914 175.512 174.600 -0.005 0.000 0.966 234 S CA -0.357 57.841 58.200 -0.005 0.000 0.911 234 S CB -0.527 62.671 63.200 -0.003 0.000 0.780 234 S HN 0.034 nan 8.310 nan 0.000 0.514 235 K N 2.042 122.439 120.400 -0.005 0.000 2.378 235 K HA 0.284 4.605 4.320 0.002 0.000 0.288 235 K C -0.689 175.908 176.600 -0.006 0.000 1.057 235 K CA -0.354 55.931 56.287 -0.004 0.000 0.971 235 K CB 0.103 32.601 32.500 -0.003 0.000 0.975 235 K HN 0.379 nan 8.250 nan 0.000 0.475 236 I N 7.228 127.795 120.570 -0.005 0.000 2.428 236 I HA 0.215 4.386 4.170 0.002 0.000 0.289 236 I C -1.548 174.566 176.117 -0.005 0.000 1.019 236 I CA -2.238 59.058 61.300 -0.006 0.000 1.351 236 I CB 0.777 38.775 38.000 -0.005 0.000 1.412 236 I HN 0.594 nan 8.210 nan 0.000 0.513 237 P HA 0.060 nan 4.420 nan 0.000 0.274 237 P C 0.402 177.700 177.300 -0.003 0.000 1.231 237 P CA -0.283 62.814 63.100 -0.005 0.000 0.790 237 P CB 1.073 32.769 31.700 -0.006 0.000 0.951 238 E N 1.895 122.094 120.200 -0.002 0.000 2.070 238 E HA -0.261 4.090 4.350 0.002 0.000 0.197 238 E C 1.875 178.474 176.600 -0.001 0.000 1.004 238 E CA 1.320 57.720 56.400 -0.001 0.000 0.805 238 E CB -0.000 29.700 29.700 -0.000 0.000 0.744 238 E HN 0.338 nan 8.360 nan 0.000 0.451 239 R N -0.221 120.279 120.500 -0.002 0.000 2.103 239 R HA -0.172 4.169 4.340 0.002 0.000 0.242 239 R C 2.361 178.660 176.300 -0.002 0.000 1.142 239 R CA 1.469 57.568 56.100 -0.002 0.000 0.960 239 R CB -0.326 29.973 30.300 -0.002 0.000 0.858 239 R HN 0.235 nan 8.270 nan 0.000 0.439 240 A N 0.102 122.921 122.820 -0.003 0.000 1.930 240 A HA -0.092 4.229 4.320 0.002 0.000 0.217 240 A C 2.278 179.860 177.584 -0.003 0.000 1.175 240 A CA 1.302 53.337 52.037 -0.003 0.000 0.627 240 A CB -0.371 18.627 19.000 -0.005 0.000 0.815 240 A HN 0.138 nan 8.150 nan 0.000 0.443 241 V N 0.064 119.977 119.914 -0.003 0.000 2.358 241 V HA -0.315 3.806 4.120 0.002 0.000 0.246 241 V C 2.601 178.694 176.094 -0.002 0.000 1.047 241 V CA 2.206 64.505 62.300 -0.002 0.000 1.035 241 V CB -1.001 30.821 31.823 -0.002 0.000 0.658 241 V HN 0.638 nan 8.190 nan 0.000 0.452 242 Q N -0.784 119.016 119.800 -0.001 0.000 2.124 242 Q HA -0.116 4.225 4.340 0.002 0.000 0.202 242 Q C 1.045 177.044 176.000 -0.001 0.000 0.977 242 Q CA 0.830 56.633 55.803 -0.001 0.000 0.850 242 Q CB -0.151 28.587 28.738 -0.001 0.000 0.901 242 Q HN 0.368 nan 8.270 nan 0.000 0.429 246 Q N -0.131 119.668 119.800 -0.001 0.000 2.172 246 Q HA 0.092 4.433 4.340 0.002 0.000 0.200 246 Q C 0.275 176.275 176.000 -0.001 0.000 0.964 246 Q CA 1.506 57.308 55.803 -0.001 0.000 0.855 246 Q CB 0.462 29.199 28.738 -0.001 0.000 0.918 246 Q HN 0.187 nan 8.270 nan 0.000 0.444 247 V N 0.804 120.717 119.914 -0.001 0.000 2.800 247 V HA 0.355 4.476 4.120 0.002 0.000 0.365 247 V C 0.032 176.125 176.094 -0.001 0.000 1.527 247 V CA 0.092 62.391 62.300 -0.001 0.000 1.623 247 V CB -0.909 30.913 31.823 -0.002 0.000 1.407 247 V HN 0.229 nan 8.190 nan 0.000 0.527 248 A N 0.000 122.819 122.820 -0.001 0.000 2.254 248 A HA 0.000 4.321 4.320 0.002 0.000 0.244 248 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 248 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 248 A HN 0.000 nan 8.150 nan 0.000 0.486