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 1f38_1_D DATA FIRST_RESID 4102 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV 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 4102 I HA 0.000 nan 4.170 nan 0.000 0.288 4102 I C 0.000 176.186 176.117 0.115 0.000 1.063 4102 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 4102 I CB 0.000 37.839 38.000 -0.268 0.000 1.214 4103 P HA 0.246 nan 4.420 nan 0.000 0.277 4103 P C -0.161 177.295 177.300 0.259 0.000 1.240 4103 P CA -0.132 63.048 63.100 0.134 0.000 0.798 4103 P CB 1.190 32.935 31.700 0.075 0.000 0.979 4104 D N 0.806 121.323 120.400 0.196 0.000 2.172 4104 D HA -0.221 4.419 4.640 0.000 0.000 0.196 4104 D C 1.247 177.694 176.300 0.247 0.000 0.999 4104 D CA 1.891 56.003 54.000 0.186 0.000 0.856 4104 D CB -0.470 40.360 40.800 0.049 0.000 0.934 4104 D HN 0.571 nan 8.370 nan 0.000 0.453 4105 D N 0.271 120.772 120.400 0.168 0.000 2.317 4105 D HA -0.113 4.527 4.640 0.000 0.000 0.211 4105 D C 0.861 177.246 176.300 0.141 0.000 0.966 4105 D CA 0.529 54.608 54.000 0.132 0.000 0.876 4105 D CB -0.697 40.149 40.800 0.077 0.000 0.927 4105 D HN 0.219 nan 8.370 nan 0.000 0.519 4106 E N -0.971 119.318 120.200 0.148 0.000 2.320 4106 E HA 0.170 4.520 4.350 0.000 0.000 0.189 4106 E C -0.702 175.897 176.600 -0.001 0.000 1.100 4106 E CA -0.286 56.154 56.400 0.067 0.000 1.009 4106 E CB -0.059 29.667 29.700 0.043 0.000 1.145 4106 E HN 0.239 nan 8.360 nan 0.000 0.454 4107 F N 0.167 120.173 119.950 0.094 0.000 2.522 4107 F HA 0.422 4.949 4.527 0.000 0.000 0.324 4107 F C 0.198 176.035 175.800 0.062 0.000 1.077 4107 F CA -1.009 57.047 58.000 0.092 0.000 0.944 4107 F CB 1.276 40.299 39.000 0.038 0.000 1.175 4107 F HN -0.175 nan 8.300 nan 0.000 0.468 4108 I N 3.244 123.965 120.570 0.250 0.000 2.325 4108 I HA 0.226 4.396 4.170 0.000 0.000 0.291 4108 I C -0.273 175.928 176.117 0.140 0.000 1.019 4108 I CA -0.353 61.033 61.300 0.143 0.000 1.302 4108 I CB 0.928 38.984 38.000 0.094 0.000 1.401 4108 I HN 0.495 nan 8.210 nan 0.000 0.485 4109 K N 4.879 125.337 120.400 0.096 0.000 2.106 4109 K HA 0.409 4.729 4.320 0.000 0.000 0.246 4109 K C -0.298 176.329 176.600 0.046 0.000 0.987 4109 K CA -0.751 55.575 56.287 0.066 0.000 0.904 4109 K CB 0.934 33.464 32.500 0.049 0.000 1.071 4109 K HN 0.463 nan 8.250 nan 0.000 0.453 4110 N N 1.365 120.085 118.700 0.032 0.000 2.397 4110 N HA 0.226 4.966 4.740 0.000 0.000 0.291 4110 N C -2.498 173.021 175.510 0.016 0.000 1.065 4110 N CA -1.786 51.278 53.050 0.024 0.000 0.884 4110 N CB 1.946 40.448 38.487 0.025 0.000 1.551 4110 N HN 0.132 nan 8.380 nan 0.000 0.487 4111 P HA -0.161 nan 4.420 nan 0.000 0.215 4111 P C 1.301 178.604 177.300 0.006 0.000 1.163 4111 P CA 1.886 64.991 63.100 0.009 0.000 0.894 4111 P CB 0.215 31.921 31.700 0.009 0.000 0.791 4112 S N -1.820 113.885 115.700 0.007 0.000 2.447 4112 S HA -0.025 4.445 4.470 0.000 0.000 0.233 4112 S C 0.855 175.458 174.600 0.004 0.000 1.006 4112 S CA 0.456 58.660 58.200 0.006 0.000 0.957 4112 S CB -1.019 62.185 63.200 0.007 0.000 0.773 4112 S HN -0.100 nan 8.310 nan 0.000 0.507 4113 V N 4.923 124.840 119.914 0.005 0.000 2.370 4113 V HA 0.426 4.546 4.120 0.000 0.000 0.279 4113 V C -2.050 174.041 176.094 -0.006 0.000 1.029 4113 V CA -2.150 60.151 62.300 0.002 0.000 0.870 4113 V CB 1.299 33.127 31.823 0.008 0.000 0.984 4113 V HN 0.283 nan 8.190 nan 0.000 0.451 4114 P HA 0.579 nan 4.420 nan 0.000 0.276 4114 P C 0.147 177.421 177.300 -0.044 0.000 1.244 4114 P CA 0.451 63.536 63.100 -0.024 0.000 0.801 4114 P CB 1.641 33.328 31.700 -0.022 0.000 1.006 4115 G N 1.130 109.894 108.800 -0.060 0.000 2.434 4115 G HA2 0.008 3.968 3.960 0.000 0.000 0.671 4115 G HA3 0.008 3.968 3.960 0.000 0.000 0.671 4115 G C -3.245 171.581 174.900 -0.123 0.000 1.280 4115 G CA -0.863 44.172 45.100 -0.108 0.000 0.975 4115 G HN 0.510 nan 8.290 nan 0.000 0.510 4116 P HA 0.453 nan 4.420 nan 0.000 0.274 4116 P C 0.333 177.473 177.300 -0.267 0.000 1.246 4116 P CA -0.130 62.735 63.100 -0.392 0.000 0.795 4116 P CB 0.322 31.509 31.700 -0.854 0.000 1.006 4117 T N 0.597 115.002 114.554 -0.248 0.000 2.930 4117 T HA 0.355 4.705 4.350 0.000 0.000 0.306 4117 T C 0.785 175.396 174.700 -0.148 0.000 1.045 4117 T CA -0.182 61.826 62.100 -0.155 0.000 1.134 4117 T CB 0.202 68.995 68.868 -0.125 0.000 0.961 4117 T HN 0.554 nan 8.240 nan 0.000 0.545 4121 V N 1.348 121.242 119.914 -0.033 0.000 2.407 4121 V HA -0.111 4.009 4.120 0.000 0.000 0.245 4121 V C 2.080 178.147 176.094 -0.044 0.000 1.041 4121 V CA 1.948 64.226 62.300 -0.038 0.000 1.040 4121 V CB -0.327 31.473 31.823 -0.038 0.000 0.671 4121 V HN 0.158 nan 8.190 nan 0.000 0.455 4122 R N -0.830 119.642 120.500 -0.047 0.000 2.091 4122 R HA -0.224 4.116 4.340 0.000 0.000 0.238 4122 R C 2.428 178.707 176.300 -0.036 0.000 1.136 4122 R CA 1.812 57.885 56.100 -0.044 0.000 0.959 4122 R CB -1.026 29.249 30.300 -0.042 0.000 0.856 4122 R HN 0.539 nan 8.270 nan 0.000 0.437 4123 C N 0.837 120.119 119.300 -0.030 0.000 2.398 4123 C HA -0.136 4.324 4.460 0.000 0.000 0.276 4123 C C 2.573 177.538 174.990 -0.042 0.000 1.222 4123 C CA 0.884 59.886 59.018 -0.028 0.000 1.746 4123 C CB -0.960 26.766 27.740 -0.022 0.000 2.039 4123 C HN 0.468 nan 8.230 nan 0.000 0.470 4124 L N 0.725 121.918 121.223 -0.051 0.000 2.109 4124 L HA 0.202 4.542 4.340 0.000 0.000 0.207 4124 L C 1.329 178.142 176.870 -0.095 0.000 1.086 4124 L CA 1.348 56.143 54.840 -0.074 0.000 0.760 4124 L CB -0.686 41.328 42.059 -0.074 0.000 0.910 4124 L HN 0.327 nan 8.230 nan 0.000 0.437 4128 L N 1.588 122.722 121.223 -0.148 0.000 2.179 4128 L HA 0.060 4.400 4.340 0.000 0.000 0.208 4128 L C 2.700 179.504 176.870 -0.110 0.000 1.096 4128 L CA 1.744 56.467 54.840 -0.197 0.000 0.779 4128 L CB -0.511 41.340 42.059 -0.347 0.000 0.922 4128 L HN 0.476 nan 8.230 nan 0.000 0.443 4129 A N -0.460 122.312 122.820 -0.080 0.000 1.968 4129 A HA -0.132 4.188 4.320 0.000 0.000 0.217 4129 A C 0.834 178.401 177.584 -0.028 0.000 1.169 4129 A CA 0.406 52.417 52.037 -0.044 0.000 0.638 4129 A CB -0.212 18.767 19.000 -0.034 0.000 0.812 4129 A HN 0.517 nan 8.150 nan 0.000 0.446 4130 E N -1.035 119.147 120.200 -0.031 0.000 2.302 4130 E HA -0.135 4.215 4.350 0.000 0.000 0.186 4130 E C -2.426 174.169 176.600 -0.010 0.000 1.444 4130 E CA 0.190 56.579 56.400 -0.019 0.000 0.671 4130 E CB -1.712 27.980 29.700 -0.012 0.000 1.122 4130 E HN 0.467 nan 8.360 nan 0.000 0.366 4131 P HA 0.197 nan 4.420 nan 0.000 0.271 4131 P C 0.192 177.491 177.300 -0.001 0.000 1.216 4131 P CA 0.047 63.145 63.100 -0.004 0.000 0.771 4131 P CB 1.127 32.824 31.700 -0.006 0.000 0.864 4132 G N 1.692 110.494 108.800 0.004 0.000 2.524 4132 G HA2 0.239 4.199 3.960 0.000 0.000 0.310 4132 G HA3 0.239 4.199 3.960 0.000 0.000 0.310 4132 G C 0.349 175.253 174.900 0.007 0.000 1.279 4132 G CA -0.689 44.414 45.100 0.006 0.000 0.974 4132 G HN 0.254 nan 8.290 nan 0.000 0.484 4133 K N 0.534 120.938 120.400 0.005 0.000 2.442 4133 K HA -0.050 4.270 4.320 0.000 0.000 0.198 4133 K C 0.758 177.363 176.600 0.009 0.000 1.044 4133 K CA 0.633 56.923 56.287 0.005 0.000 0.948 4133 K CB 0.218 32.720 32.500 0.003 0.000 0.762 4133 K HN 0.364 nan 8.250 nan 0.000 0.472 4134 N N 1.034 119.741 118.700 0.012 0.000 2.214 4134 N HA 0.021 4.761 4.740 0.000 0.000 0.214 4134 N C -0.486 175.038 175.510 0.024 0.000 1.132 4134 N CA 0.162 53.222 53.050 0.017 0.000 0.856 4134 N CB 0.575 39.071 38.487 0.016 0.000 1.020 4134 N HN 0.106 nan 8.380 nan 0.000 0.509 4135 D N 0.777 121.191 120.400 0.024 0.000 2.304 4135 D HA 0.185 4.825 4.640 0.000 0.000 0.247 4135 D C 0.104 176.433 176.300 0.048 0.000 1.089 4135 D CA 0.017 54.037 54.000 0.032 0.000 0.910 4135 D CB 2.393 43.208 40.800 0.026 0.000 1.199 4135 D HN -0.248 nan 8.370 nan 0.000 0.426 4136 V N 1.360 121.315 119.914 0.068 0.000 2.384 4136 V HA 0.634 4.754 4.120 0.000 0.000 0.287 4136 V C 0.166 176.330 176.094 0.117 0.000 1.020 4136 V CA -0.615 61.756 62.300 0.118 0.000 0.850 4136 V CB 1.262 33.175 31.823 0.150 0.000 0.987 4136 V HN 0.680 nan 8.190 nan 0.000 0.436 4137 A N 4.259 127.161 122.820 0.137 0.000 2.384 4137 A HA 0.940 5.260 4.320 0.000 0.000 0.312 4137 A C -1.043 176.648 177.584 0.178 0.000 1.113 4137 A CA -0.745 51.359 52.037 0.112 0.000 0.779 4137 A CB 2.213 21.249 19.000 0.060 0.000 1.307 4137 A HN 0.954 nan 8.150 nan 0.000 0.436 4138 V N 0.880 120.866 119.914 0.121 0.000 2.638 4138 V HA 0.616 4.736 4.120 0.000 0.000 0.306 4138 V C -1.767 174.369 176.094 0.070 0.000 1.052 4138 V CA -0.461 61.917 62.300 0.130 0.000 0.885 4138 V CB 1.885 33.758 31.823 0.085 0.000 0.999 4138 V HN 0.950 nan 8.190 nan 0.000 0.424 4139 D N 5.172 125.612 120.400 0.066 0.000 2.462 4139 D HA 0.353 4.993 4.640 0.000 0.000 0.249 4139 D C -0.467 175.852 176.300 0.032 0.000 1.117 4139 D CA -0.145 53.876 54.000 0.035 0.000 0.900 4139 D CB 1.379 42.195 40.800 0.027 0.000 1.039 4139 D HN 0.379 nan 8.370 nan 0.000 0.516 4140 V N 2.969 122.896 119.914 0.022 0.000 2.479 4140 V HA 0.498 4.618 4.120 0.000 0.000 0.281 4140 V C 1.416 177.515 176.094 0.009 0.000 1.031 4140 V CA 0.307 62.617 62.300 0.017 0.000 1.038 4140 V CB 0.626 32.454 31.823 0.010 0.000 0.981 4140 V HN 0.847 nan 8.190 nan 0.000 0.478 4141 G N 3.552 112.358 108.800 0.011 0.000 2.370 4141 G HA2 -0.218 3.742 3.960 0.000 0.000 0.268 4141 G HA3 -0.218 3.742 3.960 0.000 0.000 0.268 4141 G C 0.629 175.530 174.900 0.000 0.000 1.122 4141 G CA 0.064 45.167 45.100 0.004 0.000 0.963 4141 G HN 1.418 nan 8.290 nan 0.000 0.500 4142 C N -0.578 118.726 119.300 0.008 0.000 2.419 4142 C HA 0.430 4.890 4.460 0.000 0.000 0.283 4142 C C 2.860 177.847 174.990 -0.005 0.000 1.373 4142 C CA 0.905 59.925 59.018 0.005 0.000 1.781 4142 C CB -1.282 26.469 27.740 0.018 0.000 1.886 4142 C HN 2.489 nan 8.230 nan 0.000 0.520 4143 G N 1.374 110.172 108.800 -0.004 0.000 2.685 4143 G HA2 -0.404 3.556 3.960 0.000 0.000 0.329 4143 G HA3 -0.404 3.556 3.960 0.000 0.000 0.329 4143 G C 0.955 175.852 174.900 -0.004 0.000 1.271 4143 G CA 1.651 46.745 45.100 -0.011 0.000 1.003 4143 G HN 0.566 nan 8.290 nan 0.000 0.549 4144 T N 1.579 116.115 114.554 -0.030 0.000 2.977 4144 T HA 0.286 4.636 4.350 0.000 0.000 0.271 4144 T C 2.182 176.909 174.700 0.045 0.000 1.105 4144 T CA 2.403 64.498 62.100 -0.008 0.000 1.116 4144 T CB -0.520 68.298 68.868 -0.084 0.000 0.878 4144 T HN 2.412 nan 8.240 nan 0.000 0.509 4145 G N 0.063 108.868 108.800 0.009 0.000 2.159 4145 G HA2 -0.183 3.777 3.960 0.000 0.000 0.227 4145 G HA3 -0.183 3.777 3.960 0.000 0.000 0.227 4145 G C 1.041 175.990 174.900 0.080 0.000 0.986 4145 G CA 0.202 45.343 45.100 0.069 0.000 0.651 4145 G HN 0.629 nan 8.290 nan 0.000 0.523 4146 G N 0.379 109.111 108.800 -0.114 0.000 2.491 4146 G HA2 -0.091 3.869 3.960 0.000 0.000 0.218 4146 G HA3 -0.091 3.869 3.960 0.000 0.000 0.218 4146 G C 1.812 176.706 174.900 -0.011 0.000 1.180 4146 G CA 2.358 47.348 45.100 -0.184 0.000 0.774 4146 G HN 1.026 nan 8.290 nan 0.000 0.562 4147 V N 0.760 120.652 119.914 -0.037 0.000 2.427 4147 V HA -0.163 3.958 4.120 0.000 0.000 0.248 4147 V C 3.141 179.242 176.094 0.012 0.000 1.051 4147 V CA 2.282 64.574 62.300 -0.013 0.000 1.048 4147 V CB -0.913 30.896 31.823 -0.023 0.000 0.666 4147 V HN 0.397 nan 8.190 nan 0.000 0.456 4148 T N 0.565 115.133 114.554 0.023 0.000 2.652 4148 T HA -0.154 4.196 4.350 0.000 0.000 0.267 4148 T C 1.958 176.680 174.700 0.037 0.000 1.039 4148 T CA 1.382 63.499 62.100 0.029 0.000 1.153 4148 T CB -0.287 68.601 68.868 0.034 0.000 0.863 4148 T HN 0.141 nan 8.240 nan 0.000 0.428 4149 L N 1.252 122.517 121.223 0.070 0.000 2.013 4149 L HA -0.122 4.218 4.340 0.000 0.000 0.212 4149 L C 2.719 179.605 176.870 0.028 0.000 1.073 4149 L CA 1.873 56.748 54.840 0.058 0.000 0.753 4149 L CB -1.110 41.005 42.059 0.093 0.000 0.890 4149 L HN 0.321 nan 8.230 nan 0.000 0.432 4150 E N -0.112 120.110 120.200 0.036 0.000 2.051 4150 E HA -0.186 4.164 4.350 0.000 0.000 0.192 4150 E C 2.392 178.995 176.600 0.005 0.000 0.991 4150 E CA 0.881 57.290 56.400 0.015 0.000 0.799 4150 E CB -0.379 29.330 29.700 0.015 0.000 0.748 4150 E HN 0.455 nan 8.360 nan 0.000 0.449 4151 L N 0.575 121.801 121.223 0.006 0.000 2.056 4151 L HA -0.135 4.205 4.340 0.000 0.000 0.207 4151 L C 2.544 179.412 176.870 -0.002 0.000 1.078 4151 L CA 0.976 55.817 54.840 0.002 0.000 0.749 4151 L CB -0.539 41.523 42.059 0.005 0.000 0.901 4151 L HN 0.068 nan 8.230 nan 0.000 0.433 4152 A N 0.328 123.146 122.820 -0.002 0.000 1.903 4152 A HA -0.224 4.096 4.320 0.000 0.000 0.219 4152 A C 2.199 179.777 177.584 -0.010 0.000 1.191 4152 A CA 2.047 54.078 52.037 -0.011 0.000 0.638 4152 A CB -1.287 17.710 19.000 -0.005 0.000 0.823 4152 A HN 0.471 nan 8.150 nan 0.000 0.451 4153 G N -1.989 106.808 108.800 -0.006 0.000 2.920 4153 G HA2 0.139 4.099 3.960 0.000 0.000 0.208 4153 G HA3 0.139 4.099 3.960 0.000 0.000 0.208 4153 G C 1.384 176.280 174.900 -0.006 0.000 1.159 4153 G CA 0.454 45.550 45.100 -0.006 0.000 0.784 4153 G HN 0.573 nan 8.290 nan 0.000 0.535 4154 R N -0.948 119.549 120.500 -0.005 0.000 2.513 4154 R HA 0.227 4.567 4.340 0.000 0.000 0.245 4154 R C 0.470 176.769 176.300 -0.002 0.000 0.908 4154 R CA 0.176 56.274 56.100 -0.004 0.000 1.023 4154 R CB 0.887 31.184 30.300 -0.004 0.000 1.338 4154 R HN 0.310 nan 8.270 nan 0.000 0.575 4155 V N -1.685 118.227 119.914 -0.002 0.000 3.177 4155 V HA 0.422 4.542 4.120 0.000 0.000 0.319 4155 V C 1.056 177.148 176.094 -0.003 0.000 1.125 4155 V CA -0.949 61.352 62.300 0.002 0.000 1.029 4155 V CB 2.144 33.972 31.823 0.009 0.000 1.119 4155 V HN -0.038 nan 8.190 nan 0.000 0.452 4156 R N 0.237 120.740 120.500 0.005 0.000 2.055 4156 R HA 0.150 4.490 4.340 0.000 0.000 0.228 4156 R C 0.949 177.239 176.300 -0.017 0.000 1.143 4156 R CA 1.103 57.204 56.100 0.001 0.000 0.945 4156 R CB 0.072 30.382 30.300 0.016 0.000 0.841 4156 R HN 0.776 nan 8.270 nan 0.000 0.429 4157 R N -0.407 120.087 120.500 -0.010 0.000 2.621 4157 R HA 0.424 4.764 4.340 0.000 0.000 0.292 4157 R C -1.889 174.356 176.300 -0.092 0.000 0.969 4157 R CA -0.638 55.416 56.100 -0.077 0.000 0.887 4157 R CB 2.330 32.604 30.300 -0.044 0.000 1.180 4157 R HN 0.039 nan 8.270 nan 0.000 0.450 4158 V N 4.772 124.554 119.914 -0.219 0.000 2.540 4158 V HA 0.461 4.581 4.120 0.000 0.000 0.302 4158 V C -1.225 174.668 176.094 -0.335 0.000 1.035 4158 V CA -0.745 61.466 62.300 -0.148 0.000 0.873 4158 V CB 1.681 33.460 31.823 -0.074 0.000 0.992 4158 V HN 0.660 nan 8.190 nan 0.000 0.428 4159 Y N 2.834 123.138 120.300 0.007 0.000 2.402 4159 Y HA 0.711 5.261 4.550 0.000 0.000 0.332 4159 Y C 0.500 176.405 175.900 0.007 0.000 0.960 4159 Y CA -0.460 57.644 58.100 0.007 0.000 1.228 4159 Y CB 1.723 40.187 38.460 0.006 0.000 1.120 4159 Y HN 0.725 nan 8.280 nan 0.000 0.491 4160 A N 5.329 128.199 122.820 0.082 0.000 2.292 4160 A HA 0.838 5.158 4.320 0.000 0.000 0.319 4160 A C -0.601 177.021 177.584 0.065 0.000 1.206 4160 A CA -0.495 51.578 52.037 0.060 0.000 0.835 4160 A CB 0.322 19.340 19.000 0.029 0.000 1.164 4160 A HN 0.774 nan 8.150 nan 0.000 0.505 4161 I N 1.373 121.975 120.570 0.053 0.000 2.785 4161 I HA 0.555 4.725 4.170 0.000 0.000 0.302 4161 I C -0.989 175.145 176.117 0.029 0.000 1.069 4161 I CA -0.603 60.723 61.300 0.043 0.000 1.045 4161 I CB 2.487 40.513 38.000 0.042 0.000 1.236 4161 I HN 0.600 nan 8.210 nan 0.000 0.429 4162 D N 2.704 123.118 120.400 0.025 0.000 2.746 4162 D HA 0.193 4.833 4.640 0.000 0.000 0.211 4162 D C 0.161 176.470 176.300 0.016 0.000 1.242 4162 D CA -0.515 53.495 54.000 0.018 0.000 0.790 4162 D CB 1.964 42.774 40.800 0.016 0.000 1.744 4162 D HN 0.471 nan 8.370 nan 0.000 0.520 4163 R N 0.982 121.490 120.500 0.013 0.000 2.081 4163 R HA -0.074 4.266 4.340 0.000 0.000 0.235 4163 R C 0.921 177.228 176.300 0.012 0.000 1.131 4163 R CA 0.548 56.655 56.100 0.012 0.000 0.960 4163 R CB -0.141 30.165 30.300 0.010 0.000 0.856 4163 R HN 0.235 nan 8.270 nan 0.000 0.436 4164 N N 1.907 120.614 118.700 0.011 0.000 2.416 4164 N HA -0.006 4.734 4.740 0.000 0.000 0.265 4164 N C -1.678 173.840 175.510 0.013 0.000 1.195 4164 N CA -1.611 51.445 53.050 0.011 0.000 0.943 4164 N CB 1.194 39.687 38.487 0.009 0.000 1.115 4164 N HN -0.028 nan 8.380 nan 0.000 0.481 4165 P HA -0.137 nan 4.420 nan 0.000 0.218 4165 P C 0.524 177.833 177.300 0.015 0.000 1.149 4165 P CA 1.104 64.213 63.100 0.014 0.000 0.817 4165 P CB 0.513 32.221 31.700 0.013 0.000 0.785 4166 E N 0.432 120.641 120.200 0.014 0.000 2.118 4166 E HA -0.150 4.200 4.350 0.000 0.000 0.195 4166 E C 2.200 178.812 176.600 0.020 0.000 0.992 4166 E CA 1.401 57.810 56.400 0.016 0.000 0.804 4166 E CB -0.735 28.973 29.700 0.014 0.000 0.741 4166 E HN 0.249 nan 8.360 nan 0.000 0.458 4167 A N 2.017 124.848 122.820 0.018 0.000 1.858 4167 A HA -0.164 4.156 4.320 0.000 0.000 0.216 4167 A C 2.257 179.856 177.584 0.025 0.000 1.190 4167 A CA 1.095 53.144 52.037 0.019 0.000 0.617 4167 A CB -0.539 18.470 19.000 0.014 0.000 0.827 4167 A HN 0.107 nan 8.150 nan 0.000 0.443 4168 I N 0.170 120.754 120.570 0.023 0.000 2.194 4168 I HA -0.230 3.940 4.170 0.000 0.000 0.246 4168 I C 2.787 178.920 176.117 0.027 0.000 1.093 4168 I CA 2.080 63.395 61.300 0.025 0.000 1.355 4168 I CB -1.317 36.696 38.000 0.022 0.000 1.046 4168 I HN 0.451 nan 8.210 nan 0.000 0.413 4169 S N 0.234 115.949 115.700 0.025 0.000 2.355 4169 S HA -0.159 4.311 4.470 0.000 0.000 0.222 4169 S C 2.049 176.670 174.600 0.035 0.000 1.031 4169 S CA 2.214 60.429 58.200 0.026 0.000 0.993 4169 S CB -0.242 62.971 63.200 0.021 0.000 0.859 4169 S HN 0.509 nan 8.310 nan 0.000 0.453 4170 T N 1.114 115.693 114.554 0.041 0.000 2.833 4170 T HA -0.060 4.290 4.350 0.000 0.000 0.269 4170 T C 1.891 176.639 174.700 0.081 0.000 1.054 4170 T CA 1.768 63.904 62.100 0.060 0.000 1.135 4170 T CB -0.846 68.058 68.868 0.060 0.000 0.869 4170 T HN 0.466 nan 8.240 nan 0.000 0.466 4171 T N 1.268 115.864 114.554 0.069 0.000 2.737 4171 T HA -0.019 4.331 4.350 0.000 0.000 0.265 4171 T C 1.116 175.859 174.700 0.071 0.000 1.038 4171 T CA 0.867 63.016 62.100 0.082 0.000 1.144 4171 T CB -0.178 68.725 68.868 0.058 0.000 0.866 4171 T HN 0.426 nan 8.240 nan 0.000 0.434 4175 L N 2.108 123.389 121.223 0.096 0.000 2.046 4175 L HA -0.110 4.230 4.340 0.000 0.000 0.208 4175 L C 2.280 179.175 176.870 0.043 0.000 1.077 4175 L CA 1.610 56.493 54.840 0.071 0.000 0.747 4175 L CB -0.188 41.896 42.059 0.042 0.000 0.896 4175 L HN 0.202 nan 8.230 nan 0.000 0.432 4176 Q N -0.575 119.232 119.800 0.011 0.000 2.016 4176 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 4176 Q C 2.178 178.128 176.000 -0.082 0.000 0.978 4176 Q CA 0.969 56.757 55.803 -0.026 0.000 0.833 4176 Q CB -0.139 28.583 28.738 -0.028 0.000 0.895 4176 Q HN 0.325 nan 8.270 nan 0.000 0.427 4177 R N 0.471 120.882 120.500 -0.149 0.000 2.261 4177 R HA -0.120 4.220 4.340 0.000 0.000 0.236 4177 R C 1.197 177.172 176.300 -0.541 0.000 1.141 4177 R CA 1.216 57.113 56.100 -0.339 0.000 1.001 4177 R CB -0.567 29.466 30.300 -0.446 0.000 0.866 4177 R HN 0.516 nan 8.270 nan 0.000 0.468 4178 H N -1.341 117.673 119.070 -0.094 0.000 2.755 4178 H HA 0.220 4.776 4.556 0.000 0.000 0.273 4178 H C 0.703 175.993 175.328 -0.064 0.000 1.055 4178 H CA 0.489 56.479 56.048 -0.097 0.000 1.191 4178 H CB 0.827 30.504 29.762 -0.141 0.000 1.536 4178 H HN 0.333 nan 8.280 nan 0.000 0.529 4179 G N 1.627 110.429 108.800 0.004 0.000 2.256 4179 G HA2 -0.239 3.721 3.960 0.000 0.000 0.272 4179 G HA3 -0.239 3.721 3.960 0.000 0.000 0.272 4179 G C -0.237 174.669 174.900 0.010 0.000 1.076 4179 G CA 0.354 45.452 45.100 -0.002 0.000 0.882 4179 G HN 0.243 nan 8.290 nan 0.000 0.497 4180 L N -2.064 119.171 121.223 0.018 0.000 2.322 4180 L HA 0.895 5.235 4.340 0.000 0.000 0.252 4180 L C 1.347 178.220 176.870 0.005 0.000 1.055 4180 L CA -0.380 54.467 54.840 0.011 0.000 0.849 4180 L CB 2.006 44.076 42.059 0.019 0.000 1.446 4180 L HN 0.975 nan 8.230 nan 0.000 0.416 4181 G N -0.987 107.809 108.800 -0.006 0.000 2.227 4181 G HA2 -0.185 3.775 3.960 0.000 0.000 0.168 4181 G HA3 -0.185 3.775 3.960 0.000 0.000 0.168 4181 G C 0.362 175.245 174.900 -0.028 0.000 1.006 4181 G CA 0.146 45.237 45.100 -0.015 0.000 0.684 4181 G HN 0.649 nan 8.290 nan 0.000 0.489 4182 D N 1.433 121.816 120.400 -0.028 0.000 2.123 4182 D HA -0.085 4.555 4.640 0.000 0.000 0.200 4182 D C 1.865 178.135 176.300 -0.050 0.000 0.976 4182 D CA 1.351 55.333 54.000 -0.032 0.000 0.831 4182 D CB -0.165 40.621 40.800 -0.023 0.000 0.974 4182 D HN 0.588 nan 8.370 nan 0.000 0.469 4183 N N 0.979 119.645 118.700 -0.058 0.000 2.370 4183 N HA -0.010 4.730 4.740 0.000 0.000 0.198 4183 N C -0.230 175.197 175.510 -0.138 0.000 1.156 4183 N CA 0.017 53.014 53.050 -0.087 0.000 0.839 4183 N CB 0.375 38.822 38.487 -0.067 0.000 0.989 4183 N HN -0.036 nan 8.380 nan 0.000 0.468 4184 V N 0.839 120.681 119.914 -0.119 0.000 2.384 4184 V HA 0.289 4.409 4.120 0.000 0.000 0.287 4184 V C -0.057 175.947 176.094 -0.150 0.000 1.020 4184 V CA -0.618 61.596 62.300 -0.143 0.000 0.850 4184 V CB 1.531 33.310 31.823 -0.073 0.000 0.987 4184 V HN 0.063 nan 8.190 nan 0.000 0.436 4185 T N 7.061 121.476 114.554 -0.233 0.000 2.762 4185 T HA 0.543 4.893 4.350 0.000 0.000 0.303 4185 T C 0.114 174.793 174.700 -0.036 0.000 0.977 4185 T CA -0.127 61.889 62.100 -0.140 0.000 0.961 4185 T CB 0.217 68.972 68.868 -0.188 0.000 0.944 4185 T HN 0.323 nan 8.240 nan 0.000 0.481 4189 G N 2.801 111.612 108.800 0.019 0.000 2.315 4189 G HA2 -0.006 3.954 3.960 0.000 0.000 0.296 4189 G HA3 -0.006 3.954 3.960 0.000 0.000 0.296 4189 G C -1.575 173.334 174.900 0.015 0.000 1.289 4189 G CA -0.443 44.666 45.100 0.016 0.000 0.996 4189 G HN 0.543 nan 8.290 nan 0.000 0.487 4190 D N 0.709 121.116 120.400 0.012 0.000 2.339 4190 D HA 0.609 5.249 4.640 0.000 0.000 0.256 4190 D C 1.486 177.793 176.300 0.010 0.000 1.214 4190 D CA 1.091 55.097 54.000 0.010 0.000 0.877 4190 D CB 1.252 42.057 40.800 0.008 0.000 1.111 4190 D HN 0.904 nan 8.370 nan 0.000 0.478 4191 A N 5.824 128.651 122.820 0.010 0.000 1.896 4191 A HA -0.182 4.138 4.320 0.000 0.000 0.220 4191 A C -0.441 177.146 177.584 0.005 0.000 1.206 4191 A CA 1.473 53.516 52.037 0.010 0.000 0.647 4191 A CB -1.576 17.429 19.000 0.009 0.000 0.828 4191 A HN 0.601 nan 8.150 nan 0.000 0.455 4192 P HA -0.176 nan 4.420 nan 0.000 0.215 4192 P C 1.177 178.476 177.300 -0.002 0.000 1.157 4192 P CA 1.727 64.827 63.100 0.001 0.000 0.874 4192 P CB -0.124 31.578 31.700 0.002 0.000 0.790 4193 E N -0.545 119.656 120.200 0.001 0.000 2.072 4193 E HA -0.098 4.252 4.350 0.000 0.000 0.191 4193 E C 2.100 178.699 176.600 -0.002 0.000 0.985 4193 E CA 1.170 57.569 56.400 -0.000 0.000 0.801 4193 E CB -0.609 29.093 29.700 0.003 0.000 0.750 4193 E HN 0.160 nan 8.360 nan 0.000 0.452 4194 A N 1.230 124.051 122.820 0.003 0.000 2.014 4194 A HA -0.074 4.246 4.320 0.000 0.000 0.218 4194 A C 2.171 179.747 177.584 -0.014 0.000 1.163 4194 A CA 0.683 52.723 52.037 0.005 0.000 0.652 4194 A CB -0.462 18.551 19.000 0.021 0.000 0.808 4194 A HN 0.110 nan 8.150 nan 0.000 0.449 4195 L N -0.753 120.460 121.223 -0.017 0.000 2.083 4195 L HA -0.239 4.101 4.340 0.000 0.000 0.209 4195 L C 2.464 179.302 176.870 -0.054 0.000 1.083 4195 L CA 1.155 55.972 54.840 -0.037 0.000 0.752 4195 L CB -0.570 41.475 42.059 -0.023 0.000 0.899 4195 L HN 0.473 nan 8.230 nan 0.000 0.433 4196 C N -0.131 119.148 119.300 -0.036 0.000 2.422 4196 C HA -0.132 4.328 4.460 0.000 0.000 0.286 4196 C C 2.246 177.208 174.990 -0.046 0.000 1.412 4196 C CA 0.649 59.646 59.018 -0.036 0.000 1.786 4196 C CB -1.065 26.663 27.740 -0.020 0.000 1.835 4196 C HN 0.413 nan 8.230 nan 0.000 0.533 4197 K N 0.017 120.385 120.400 -0.052 0.000 2.387 4197 K HA 0.310 4.630 4.320 0.000 0.000 0.198 4197 K C 0.183 176.717 176.600 -0.109 0.000 1.022 4197 K CA 0.237 56.492 56.287 -0.054 0.000 1.128 4197 K CB 0.258 32.744 32.500 -0.023 0.000 0.853 4197 K HN 0.486 nan 8.250 nan 0.000 0.523 4198 I N 1.553 122.016 120.570 -0.178 0.000 2.676 4198 I HA 0.227 4.397 4.170 0.000 0.000 0.309 4198 I C -2.041 173.900 176.117 -0.293 0.000 0.990 4198 I CA -2.651 58.428 61.300 -0.369 0.000 1.168 4198 I CB 1.231 38.942 38.000 -0.482 0.000 1.343 4198 I HN -0.177 nan 8.210 nan 0.000 0.482 4199 P HA 0.106 nan 4.420 nan 0.000 0.302 4199 P C -1.120 176.095 177.300 -0.143 0.000 1.301 4199 P CA -0.342 62.656 63.100 -0.172 0.000 0.745 4199 P CB 0.379 32.015 31.700 -0.106 0.000 1.331 4200 D N -0.788 119.572 120.400 -0.067 0.000 2.354 4200 D HA 0.351 4.991 4.640 0.000 0.000 0.247 4200 D C 0.044 176.329 176.300 -0.025 0.000 1.138 4200 D CA 0.113 54.090 54.000 -0.039 0.000 0.958 4200 D CB 0.164 40.957 40.800 -0.012 0.000 1.144 4200 D HN 0.211 nan 8.370 nan 0.000 0.458 4201 I N -2.572 117.994 120.570 -0.006 0.000 2.828 4201 I HA 0.422 4.592 4.170 0.000 0.000 0.302 4201 I C -0.214 175.919 176.117 0.028 0.000 1.101 4201 I CA -0.762 60.548 61.300 0.017 0.000 1.031 4201 I CB 2.517 40.525 38.000 0.013 0.000 1.231 4201 I HN 0.061 nan 8.210 nan 0.000 0.427 4202 D N 3.540 123.961 120.400 0.036 0.000 2.324 4202 D HA 0.342 4.982 4.640 0.000 0.000 0.212 4202 D C 0.351 176.667 176.300 0.026 0.000 0.984 4202 D CA 1.224 55.244 54.000 0.032 0.000 0.885 4202 D CB 1.339 42.159 40.800 0.033 0.000 0.996 4202 D HN 0.424 nan 8.370 nan 0.000 0.505 4203 I N 0.653 121.239 120.570 0.026 0.000 2.569 4203 I HA 0.438 4.608 4.170 0.000 0.000 0.290 4203 I C -1.056 175.070 176.117 0.014 0.000 1.088 4203 I CA -0.858 60.451 61.300 0.015 0.000 1.047 4203 I CB 2.483 40.492 38.000 0.015 0.000 1.237 4203 I HN -0.232 nan 8.210 nan 0.000 0.421 4204 A N 6.098 128.915 122.820 -0.005 0.000 2.353 4204 A HA 0.806 5.126 4.320 0.000 0.000 0.299 4204 A C -1.128 176.446 177.584 -0.017 0.000 1.089 4204 A CA -0.508 51.525 52.037 -0.007 0.000 0.736 4204 A CB 1.432 20.420 19.000 -0.021 0.000 1.195 4204 A HN 0.400 nan 8.150 nan 0.000 0.447 4205 V N 3.017 122.927 119.914 -0.006 0.000 2.417 4205 V HA 0.489 4.609 4.120 0.000 0.000 0.291 4205 V C -0.431 175.657 176.094 -0.009 0.000 1.024 4205 V CA -0.504 61.789 62.300 -0.012 0.000 0.861 4205 V CB 1.677 33.494 31.823 -0.010 0.000 0.985 4205 V HN 0.640 nan 8.190 nan 0.000 0.436 4206 V N 4.622 124.527 119.914 -0.015 0.000 2.350 4206 V HA 0.640 4.760 4.120 0.000 0.000 0.285 4206 V C 0.764 176.851 176.094 -0.011 0.000 1.014 4206 V CA 0.315 62.608 62.300 -0.012 0.000 0.831 4206 V CB 0.980 32.794 31.823 -0.016 0.000 1.000 4206 V HN 0.944 nan 8.190 nan 0.000 0.433 4207 G N 3.575 112.369 108.800 -0.009 0.000 2.756 4207 G HA2 0.309 4.269 3.960 0.000 0.000 0.203 4207 G HA3 0.309 4.269 3.960 0.000 0.000 0.203 4207 G C 0.916 175.811 174.900 -0.008 0.000 2.015 4207 G CA 0.264 45.356 45.100 -0.012 0.000 0.835 4207 G HN 0.917 nan 8.290 nan 0.000 0.648 4208 G N 0.983 109.778 108.800 -0.008 0.000 2.734 4208 G HA2 0.316 4.276 3.960 0.000 0.000 0.287 4208 G HA3 0.316 4.276 3.960 0.000 0.000 0.287 4208 G C 1.266 176.166 174.900 0.000 0.000 0.728 4208 G CA 0.738 45.836 45.100 -0.004 0.000 1.999 4208 G HN 0.703 nan 8.290 nan 0.000 0.535 4209 S N 1.571 117.271 115.700 0.001 0.000 2.520 4209 S HA -0.017 4.453 4.470 0.000 0.000 0.249 4209 S C 2.064 176.667 174.600 0.005 0.000 0.983 4209 S CA 0.508 58.709 58.200 0.003 0.000 0.958 4209 S CB -0.326 62.876 63.200 0.004 0.000 0.750 4209 S HN 1.771 nan 8.310 nan 0.000 0.527 4210 G N 1.411 110.214 108.800 0.006 0.000 2.422 4210 G HA2 -0.001 3.959 3.960 0.000 0.000 0.301 4210 G HA3 -0.001 3.959 3.960 0.000 0.000 0.301 4210 G C 1.121 176.026 174.900 0.009 0.000 0.981 4210 G CA 0.496 45.600 45.100 0.007 0.000 0.994 4210 G HN 1.763 nan 8.290 nan 0.000 0.514 4211 G N -0.948 107.859 108.800 0.011 0.000 2.205 4211 G HA2 -0.359 3.601 3.960 0.000 0.000 0.269 4211 G HA3 -0.359 3.601 3.960 0.000 0.000 0.269 4211 G C 0.629 175.537 174.900 0.013 0.000 0.977 4211 G CA 1.178 46.286 45.100 0.013 0.000 0.652 4211 G HN 0.894 nan 8.290 nan 0.000 0.539 4212 E N -0.413 119.794 120.200 0.010 0.000 2.423 4212 E HA 0.364 4.714 4.350 0.000 0.000 0.198 4212 E C 1.985 178.590 176.600 0.008 0.000 1.038 4212 E CA -0.438 55.968 56.400 0.010 0.000 1.011 4212 E CB 0.244 29.949 29.700 0.008 0.000 1.118 4212 E HN 0.334 nan 8.360 nan 0.000 0.451 4213 L N 1.493 122.721 121.223 0.008 0.000 1.978 4213 L HA -0.318 4.022 4.340 0.000 0.000 0.218 4213 L C 2.404 179.276 176.870 0.003 0.000 1.075 4213 L CA 2.111 56.953 54.840 0.004 0.000 0.767 4213 L CB -0.461 41.601 42.059 0.005 0.000 0.890 4213 L HN 0.234 nan 8.230 nan 0.000 0.434 4214 Q N -0.727 119.077 119.800 0.006 0.000 2.112 4214 Q HA -0.303 4.037 4.340 0.000 0.000 0.206 4214 Q C 2.222 178.227 176.000 0.009 0.000 0.987 4214 Q CA 2.317 58.124 55.803 0.006 0.000 0.858 4214 Q CB -0.198 28.546 28.738 0.009 0.000 0.905 4214 Q HN 0.761 nan 8.270 nan 0.000 0.420 4215 E N 0.069 120.274 120.200 0.009 0.000 2.047 4215 E HA -0.178 4.172 4.350 0.000 0.000 0.191 4215 E C 2.119 178.724 176.600 0.008 0.000 0.987 4215 E CA 1.123 57.528 56.400 0.009 0.000 0.799 4215 E CB -0.169 29.535 29.700 0.007 0.000 0.752 4215 E HN 0.457 nan 8.360 nan 0.000 0.449 4216 I N 1.065 121.638 120.570 0.006 0.000 2.151 4216 I HA -0.335 3.835 4.170 0.000 0.000 0.243 4216 I C 2.481 178.600 176.117 0.004 0.000 1.080 4216 I CA 1.105 62.406 61.300 0.003 0.000 1.339 4216 I CB -0.303 37.697 38.000 0.000 0.000 1.039 4216 I HN 0.258 nan 8.210 nan 0.000 0.409 4217 L N -0.047 121.179 121.223 0.005 0.000 2.046 4217 L HA -0.202 4.138 4.340 0.000 0.000 0.208 4217 L C 2.833 179.727 176.870 0.040 0.000 1.077 4217 L CA 1.300 56.146 54.840 0.010 0.000 0.747 4217 L CB -0.639 41.422 42.059 0.003 0.000 0.896 4217 L HN 0.208 nan 8.230 nan 0.000 0.432 4218 R N 0.278 120.800 120.500 0.037 0.000 2.082 4218 R HA -0.171 4.169 4.340 0.000 0.000 0.234 4218 R C 2.287 178.610 176.300 0.039 0.000 1.136 4218 R CA 1.681 57.808 56.100 0.044 0.000 0.935 4218 R CB -0.603 29.712 30.300 0.025 0.000 0.842 4218 R HN 0.315 nan 8.270 nan 0.000 0.430 4219 I N 0.904 121.487 120.570 0.022 0.000 2.118 4219 I HA -0.346 3.824 4.170 0.000 0.000 0.241 4219 I C 2.462 178.590 176.117 0.017 0.000 1.070 4219 I CA 1.600 62.907 61.300 0.012 0.000 1.327 4219 I CB -0.416 37.585 38.000 0.002 0.000 1.034 4219 I HN 0.178 nan 8.210 nan 0.000 0.405 4220 I N 0.532 121.114 120.570 0.019 0.000 2.335 4220 I HA -0.336 3.834 4.170 0.000 0.000 0.251 4220 I C 2.670 178.821 176.117 0.057 0.000 1.129 4220 I CA 1.371 62.682 61.300 0.019 0.000 1.402 4220 I CB -0.406 37.593 38.000 -0.000 0.000 1.069 4220 I HN 0.269 nan 8.210 nan 0.000 0.424 4221 K N 0.972 121.432 120.400 0.101 0.000 2.026 4221 K HA -0.229 4.091 4.320 0.000 0.000 0.208 4221 K C 1.512 178.174 176.600 0.103 0.000 1.048 4221 K CA 1.922 58.319 56.287 0.183 0.000 0.929 4221 K CB -0.086 32.538 32.500 0.207 0.000 0.713 4221 K HN 0.239 nan 8.250 nan 0.000 0.439 4222 D N 0.684 121.117 120.400 0.056 0.000 2.311 4222 D HA -0.118 4.522 4.640 0.000 0.000 0.212 4222 D C 0.926 177.237 176.300 0.018 0.000 0.972 4222 D CA 1.139 55.155 54.000 0.027 0.000 0.887 4222 D CB 0.154 40.962 40.800 0.013 0.000 0.915 4222 D HN 0.346 nan 8.370 nan 0.000 0.497 4223 K N -0.273 120.139 120.400 0.020 0.000 2.374 4223 K HA 0.134 4.454 4.320 0.000 0.000 0.202 4223 K C 0.178 176.788 176.600 0.017 0.000 1.040 4223 K CA -0.490 55.800 56.287 0.004 0.000 1.085 4223 K CB 1.064 33.552 32.500 -0.020 0.000 0.873 4223 K HN -0.033 nan 8.250 nan 0.000 0.539 4224 L N 2.777 124.028 121.223 0.046 0.000 2.369 4224 L HA 0.095 4.435 4.340 0.000 0.000 0.279 4224 L C -0.165 176.737 176.870 0.055 0.000 1.108 4224 L CA 0.240 55.116 54.840 0.061 0.000 0.852 4224 L CB 0.236 42.364 42.059 0.115 0.000 1.169 4224 L HN -0.085 nan 8.230 nan 0.000 0.452 4225 K N 5.875 126.300 120.400 0.041 0.000 2.355 4225 K HA 0.202 4.522 4.320 0.000 0.000 0.270 4225 K C -2.207 174.420 176.600 0.044 0.000 1.003 4225 K CA -1.424 54.883 56.287 0.035 0.000 0.957 4225 K CB 0.157 32.675 32.500 0.029 0.000 0.939 4225 K HN 0.435 nan 8.250 nan 0.000 0.482 4226 P HA -0.063 nan 4.420 nan 0.000 0.264 4226 P C 0.287 177.613 177.300 0.042 0.000 1.193 4226 P CA 0.942 64.065 63.100 0.039 0.000 0.763 4226 P CB 0.513 32.228 31.700 0.025 0.000 0.810 4227 G N 2.075 110.907 108.800 0.054 0.000 2.157 4227 G HA2 -0.152 3.808 3.960 0.000 0.000 0.248 4227 G HA3 -0.152 3.808 3.960 0.000 0.000 0.248 4227 G C 0.604 175.536 174.900 0.053 0.000 0.979 4227 G CA -0.309 44.821 45.100 0.051 0.000 0.650 4227 G HN 0.876 nan 8.290 nan 0.000 0.529 4228 G N -0.521 108.318 108.800 0.064 0.000 2.569 4228 G HA2 0.584 4.544 3.960 0.000 0.000 0.249 4228 G HA3 0.584 4.544 3.960 0.000 0.000 0.249 4228 G C 0.010 174.937 174.900 0.045 0.000 1.216 4228 G CA -0.376 44.755 45.100 0.052 0.000 0.845 4228 G HN 0.536 nan 8.290 nan 0.000 0.568 4229 R N -0.299 120.209 120.500 0.014 0.000 2.670 4229 R HA 0.571 4.911 4.340 0.000 0.000 0.289 4229 R C -0.490 175.777 176.300 -0.055 0.000 0.965 4229 R CA -0.545 55.548 56.100 -0.012 0.000 0.899 4229 R CB 2.264 32.566 30.300 0.002 0.000 1.173 4229 R HN 0.403 nan 8.270 nan 0.000 0.456 4230 I N 3.658 124.158 120.570 -0.116 0.000 2.509 4230 I HA 0.480 4.650 4.170 0.000 0.000 0.293 4230 I C -0.623 175.453 176.117 -0.069 0.000 1.020 4230 I CA -0.758 60.460 61.300 -0.136 0.000 1.088 4230 I CB 1.810 39.640 38.000 -0.285 0.000 1.267 4230 I HN 0.425 nan 8.210 nan 0.000 0.430 4231 I N 6.244 126.792 120.570 -0.038 0.000 2.500 4231 I HA 0.347 4.517 4.170 0.000 0.000 0.286 4231 I C -0.779 175.333 176.117 -0.007 0.000 1.063 4231 I CA -0.683 60.621 61.300 0.007 0.000 1.062 4231 I CB 2.193 40.189 38.000 -0.005 0.000 1.223 4231 I HN 0.147 nan 8.210 nan 0.000 0.435 4232 V N 4.463 124.379 119.914 0.003 0.000 2.435 4232 V HA 0.407 4.527 4.120 0.000 0.000 0.290 4232 V C 0.251 176.349 176.094 0.007 0.000 1.030 4232 V CA -0.444 61.852 62.300 -0.007 0.000 0.881 4232 V CB 1.825 33.637 31.823 -0.019 0.000 0.983 4232 V HN 0.663 nan 8.190 nan 0.000 0.445 4233 T N 4.565 119.118 114.554 -0.001 0.000 2.744 4233 T HA 0.654 5.004 4.350 0.000 0.000 0.291 4233 T C -0.001 174.700 174.700 0.001 0.000 0.957 4233 T CA -0.108 61.991 62.100 -0.001 0.000 1.002 4233 T CB 1.013 69.874 68.868 -0.013 0.000 0.919 4233 T HN 0.937 nan 8.240 nan 0.000 0.468 4234 A N 3.832 126.657 122.820 0.008 0.000 2.343 4234 A HA 0.720 5.040 4.320 0.000 0.000 0.316 4234 A C 0.278 177.868 177.584 0.010 0.000 1.104 4234 A CA -0.571 51.473 52.037 0.011 0.000 0.768 4234 A CB 0.644 19.655 19.000 0.019 0.000 1.213 4234 A HN 0.700 nan 8.150 nan 0.000 0.456 4235 I N 1.282 121.856 120.570 0.008 0.000 3.971 4235 I HA 0.178 4.348 4.170 0.000 0.000 0.303 4235 I C 0.450 176.573 176.117 0.010 0.000 1.233 4235 I CA 0.788 62.091 61.300 0.005 0.000 1.346 4235 I CB -0.645 37.354 38.000 -0.001 0.000 1.273 4235 I HN 0.524 nan 8.210 nan 0.000 0.448 4236 L N 0.868 122.099 121.223 0.015 0.000 2.357 4236 L HA 0.204 4.544 4.340 0.000 0.000 0.273 4236 L C 1.439 178.327 176.870 0.029 0.000 1.080 4236 L CA -0.410 54.441 54.840 0.018 0.000 0.803 4236 L CB 1.423 43.493 42.059 0.019 0.000 1.174 4236 L HN 0.020 nan 8.230 nan 0.000 0.443 4237 L N 1.904 123.143 121.223 0.027 0.000 2.079 4237 L HA -0.190 4.150 4.340 0.000 0.000 0.210 4237 L C 2.118 179.028 176.870 0.066 0.000 1.081 4237 L CA 1.949 56.810 54.840 0.036 0.000 0.752 4237 L CB -0.358 41.710 42.059 0.015 0.000 0.896 4237 L HN 0.655 nan 8.230 nan 0.000 0.433 4238 E N -0.796 119.440 120.200 0.059 0.000 2.106 4238 E HA -0.148 4.202 4.350 0.000 0.000 0.192 4238 E C 2.047 178.728 176.600 0.135 0.000 0.984 4238 E CA 1.734 58.192 56.400 0.097 0.000 0.806 4238 E CB -0.561 29.175 29.700 0.061 0.000 0.750 4238 E HN 0.511 nan 8.360 nan 0.000 0.458 4239 T N 0.907 115.510 114.554 0.082 0.000 2.821 4239 T HA -0.118 4.232 4.350 0.000 0.000 0.267 4239 T C 1.555 176.292 174.700 0.062 0.000 1.046 4239 T CA 1.232 63.369 62.100 0.061 0.000 1.139 4239 T CB -0.129 68.760 68.868 0.035 0.000 0.871 4239 T HN 0.120 nan 8.240 nan 0.000 0.454 4240 K N 0.364 120.810 120.400 0.076 0.000 2.057 4240 K HA -0.058 4.262 4.320 0.000 0.000 0.207 4240 K C 1.967 178.621 176.600 0.090 0.000 1.049 4240 K CA 1.282 57.610 56.287 0.069 0.000 0.931 4240 K CB -0.316 32.228 32.500 0.074 0.000 0.714 4240 K HN 0.284 nan 8.250 nan 0.000 0.440 4241 F N 2.272 122.219 119.950 -0.005 0.000 2.098 4241 F HA -0.159 4.368 4.527 -0.000 0.000 0.294 4241 F C 2.424 178.222 175.800 -0.004 0.000 1.107 4241 F CA 1.635 59.632 58.000 -0.005 0.000 1.234 4241 F CB -0.246 38.752 39.000 -0.003 0.000 1.002 4241 F HN -0.038 nan 8.300 nan 0.000 0.472 4242 E N 1.413 121.622 120.200 0.016 0.000 2.058 4242 E HA -0.081 4.269 4.350 0.000 0.000 0.194 4242 E C 1.221 177.740 176.600 -0.135 0.000 0.997 4242 E CA 0.997 57.348 56.400 -0.082 0.000 0.801 4242 E CB -0.673 29.056 29.700 0.049 0.000 0.746 4242 E HN 0.438 nan 8.360 nan 0.000 0.450 4246 C N 1.901 121.127 119.300 -0.123 0.000 2.359 4246 C HA -0.149 4.311 4.460 0.000 0.000 0.277 4246 C C 2.541 177.541 174.990 0.016 0.000 1.192 4246 C CA 1.462 60.454 59.018 -0.044 0.000 1.759 4246 C CB -1.211 26.510 27.740 -0.032 0.000 2.038 4246 C HN 0.467 nan 8.230 nan 0.000 0.448 4247 L N 0.102 121.337 121.223 0.020 0.000 2.081 4247 L HA -0.209 4.131 4.340 0.000 0.000 0.212 4247 L C 2.793 179.775 176.870 0.187 0.000 1.080 4247 L CA 1.753 56.672 54.840 0.133 0.000 0.754 4247 L CB -0.737 41.315 42.059 -0.011 0.000 0.893 4247 L HN 0.409 nan 8.230 nan 0.000 0.433 4248 R N 0.188 120.716 120.500 0.046 0.000 2.075 4248 R HA -0.154 4.186 4.340 0.000 0.000 0.232 4248 R C 1.708 178.011 176.300 0.005 0.000 1.126 4248 R CA 1.684 57.796 56.100 0.019 0.000 0.963 4248 R CB -0.047 30.231 30.300 -0.038 0.000 0.858 4248 R HN 0.300 nan 8.270 nan 0.000 0.435 4249 D N 0.387 120.784 120.400 -0.006 0.000 2.312 4249 D HA -0.089 4.551 4.640 0.000 0.000 0.211 4249 D C 1.353 177.647 176.300 -0.011 0.000 0.964 4249 D CA 0.811 54.801 54.000 -0.016 0.000 0.877 4249 D CB 0.129 40.916 40.800 -0.021 0.000 0.924 4249 D HN 0.319 nan 8.370 nan 0.000 0.515 4250 L N -0.567 120.673 121.223 0.028 0.000 2.611 4250 L HA 0.225 4.565 4.340 0.000 0.000 0.229 4250 L C 1.286 178.033 176.870 -0.205 0.000 1.137 4250 L CA 0.141 54.977 54.840 -0.008 0.000 0.901 4250 L CB 0.019 42.181 42.059 0.172 0.000 1.098 4250 L HN 0.078 nan 8.230 nan 0.000 0.456 4251 G N -0.307 108.402 108.800 -0.152 0.000 2.136 4251 G HA2 -0.290 3.670 3.960 0.000 0.000 0.242 4251 G HA3 -0.290 3.670 3.960 0.000 0.000 0.242 4251 G C 0.047 174.768 174.900 -0.299 0.000 0.989 4251 G CA -0.364 44.599 45.100 -0.229 0.000 0.682 4251 G HN 0.197 nan 8.290 nan 0.000 0.522 4252 F N 0.681 120.608 119.950 -0.037 0.000 2.378 4252 F HA 0.495 5.022 4.527 0.000 0.000 0.325 4252 F C 0.616 176.386 175.800 -0.050 0.000 1.097 4252 F CA -0.749 57.228 58.000 -0.038 0.000 1.079 4252 F CB 0.921 39.898 39.000 -0.039 0.000 1.240 4252 F HN -0.112 nan 8.300 nan 0.000 0.519 4253 D N 1.899 122.404 120.400 0.176 0.000 2.347 4253 D HA 0.299 4.939 4.640 0.000 0.000 0.235 4253 D C -0.534 175.775 176.300 0.014 0.000 1.149 4253 D CA 0.110 54.145 54.000 0.058 0.000 0.850 4253 D CB 1.508 42.330 40.800 0.036 0.000 1.061 4253 D HN 0.047 nan 8.370 nan 0.000 0.487 4254 V N 3.547 123.434 119.914 -0.045 0.000 2.617 4254 V HA 0.422 4.542 4.120 0.000 0.000 0.298 4254 V C 0.488 176.427 176.094 -0.259 0.000 1.048 4254 V CA -0.781 61.430 62.300 -0.149 0.000 0.964 4254 V CB 1.686 33.442 31.823 -0.112 0.000 1.004 4254 V HN 0.442 nan 8.190 nan 0.000 0.466 4255 N N 2.527 120.929 118.700 -0.497 0.000 2.357 4255 N HA 0.676 5.416 4.740 0.000 0.000 0.284 4255 N C -1.342 173.843 175.510 -0.540 0.000 1.236 4255 N CA -0.469 52.217 53.050 -0.607 0.000 0.774 4255 N CB 3.272 41.136 38.487 -1.039 0.000 1.534 4255 N HN 0.700 nan 8.380 nan 0.000 0.478 4256 I N -0.090 120.346 120.570 -0.224 0.000 2.656 4256 I HA 0.396 4.566 4.170 0.000 0.000 0.292 4256 I C -1.378 174.794 176.117 0.092 0.000 1.144 4256 I CA -0.214 61.070 61.300 -0.027 0.000 1.038 4256 I CB 2.222 40.207 38.000 -0.025 0.000 1.244 4256 I HN 0.359 nan 8.210 nan 0.000 0.420 4257 T N 5.900 120.551 114.554 0.161 0.000 2.881 4257 T HA 0.375 4.725 4.350 0.000 0.000 0.291 4257 T C -1.007 173.737 174.700 0.074 0.000 0.990 4257 T CA -0.543 61.632 62.100 0.124 0.000 0.976 4257 T CB 1.545 70.506 68.868 0.154 0.000 0.970 4257 T HN 0.502 nan 8.240 nan 0.000 0.438 4258 E N 2.683 122.912 120.200 0.048 0.000 2.191 4258 E HA 0.473 4.823 4.350 0.000 0.000 0.278 4258 E C -0.766 175.847 176.600 0.022 0.000 0.972 4258 E CA -0.659 55.761 56.400 0.032 0.000 0.804 4258 E CB 1.957 31.672 29.700 0.026 0.000 1.110 4258 E HN 0.432 nan 8.360 nan 0.000 0.394 4259 L N 3.137 124.369 121.223 0.014 0.000 2.333 4259 L HA 0.386 4.726 4.340 0.000 0.000 0.280 4259 L C -0.240 176.632 176.870 0.004 0.000 1.004 4259 L CA -0.623 54.221 54.840 0.006 0.000 0.820 4259 L CB 1.275 43.334 42.059 -0.001 0.000 1.247 4259 L HN 0.309 nan 8.230 nan 0.000 0.416 4260 N N 4.980 123.682 118.700 0.003 0.000 2.479 4260 N HA 0.522 5.262 4.740 0.000 0.000 0.261 4260 N C -0.994 174.516 175.510 0.000 0.000 0.979 4260 N CA -0.299 52.752 53.050 0.002 0.000 0.930 4260 N CB 2.287 40.776 38.487 0.004 0.000 1.172 4260 N HN 0.430 nan 8.380 nan 0.000 0.499 4261 I N 1.427 121.996 120.570 -0.002 0.000 2.441 4261 I HA 0.573 4.743 4.170 0.000 0.000 0.295 4261 I C -0.024 176.092 176.117 -0.002 0.000 0.994 4261 I CA -0.786 60.513 61.300 -0.003 0.000 1.144 4261 I CB 1.924 39.921 38.000 -0.006 0.000 1.314 4261 I HN 0.332 nan 8.210 nan 0.000 0.445 4262 A N 6.362 129.182 122.820 -0.001 0.000 2.374 4262 A HA 0.821 5.141 4.320 0.000 0.000 0.305 4262 A C -0.672 176.912 177.584 0.001 0.000 1.053 4262 A CA -0.706 51.331 52.037 0.000 0.000 0.726 4262 A CB 1.116 20.117 19.000 0.001 0.000 1.229 4262 A HN 0.749 nan 8.150 nan 0.000 0.431 4263 R N 1.094 121.595 120.500 0.001 0.000 2.711 4263 R HA 0.617 4.957 4.340 0.000 0.000 0.284 4263 R C 0.296 176.598 176.300 0.003 0.000 0.968 4263 R CA -0.611 55.491 56.100 0.003 0.000 0.924 4263 R CB 2.126 32.428 30.300 0.004 0.000 1.162 4263 R HN 0.795 nan 8.270 nan 0.000 0.465 4264 G N 1.276 110.079 108.800 0.004 0.000 2.372 4264 G HA2 0.245 4.205 3.960 0.000 0.000 0.283 4264 G HA3 0.245 4.205 3.960 0.000 0.000 0.283 4264 G C -0.665 174.238 174.900 0.005 0.000 1.177 4264 G CA -0.463 44.639 45.100 0.004 0.000 0.842 4264 G HN 0.408 nan 8.290 nan 0.000 0.503 4265 R N 1.979 122.482 120.500 0.005 0.000 2.295 4265 R HA 0.541 4.881 4.340 0.000 0.000 0.324 4265 R C 0.083 176.386 176.300 0.005 0.000 0.968 4265 R CA -0.664 55.439 56.100 0.005 0.000 0.837 4265 R CB 1.081 31.384 30.300 0.005 0.000 1.133 4265 R HN 0.553 nan 8.270 nan 0.000 0.450 4266 A N 6.464 129.287 122.820 0.005 0.000 2.396 4266 A HA 0.319 4.639 4.320 0.000 0.000 0.279 4266 A C -0.350 177.237 177.584 0.004 0.000 1.165 4266 A CA -0.202 51.837 52.037 0.004 0.000 0.824 4266 A CB 0.099 19.102 19.000 0.005 0.000 1.100 4266 A HN 0.697 nan 8.150 nan 0.000 0.516 4267 L N 1.431 122.656 121.223 0.004 0.000 2.298 4267 L HA 0.379 4.719 4.340 0.000 0.000 0.268 4267 L C 0.435 177.307 176.870 0.003 0.000 1.010 4267 L CA -1.047 53.795 54.840 0.003 0.000 0.812 4267 L CB 1.181 43.241 42.059 0.003 0.000 1.331 4267 L HN 0.633 nan 8.230 nan 0.000 0.450 4268 D N 0.102 120.504 120.400 0.003 0.000 2.178 4268 D HA -0.115 4.525 4.640 0.000 0.000 0.202 4268 D C 1.856 178.157 176.300 0.002 0.000 0.974 4268 D CA 1.252 55.254 54.000 0.002 0.000 0.841 4268 D CB 0.135 40.936 40.800 0.002 0.000 0.953 4268 D HN 0.485 nan 8.370 nan 0.000 0.478 4269 R N 0.234 120.735 120.500 0.002 0.000 2.161 4269 R HA 0.304 4.645 4.340 0.000 0.000 0.213 4269 R C 1.161 177.462 176.300 0.002 0.000 1.055 4269 R CA 0.830 56.931 56.100 0.002 0.000 0.996 4269 R CB 0.262 30.563 30.300 0.002 0.000 0.901 4269 R HN 0.120 nan 8.270 nan 0.000 0.456 4270 G N -0.555 108.246 108.800 0.002 0.000 2.336 4270 G HA2 0.194 4.154 3.960 0.000 0.000 0.286 4270 G HA3 0.194 4.154 3.960 0.000 0.000 0.286 4270 G C -1.264 173.638 174.900 0.003 0.000 1.269 4270 G CA -0.536 44.566 45.100 0.002 0.000 0.873 4270 G HN 0.031 nan 8.290 nan 0.000 0.494 4275 S N 4.415 120.115 115.700 0.000 0.000 2.601 4275 S HA 0.644 5.114 4.470 0.000 0.000 0.271 4275 S C -0.080 174.518 174.600 -0.002 0.000 1.305 4275 S CA -0.736 57.464 58.200 -0.001 0.000 1.022 4275 S CB 0.868 64.068 63.200 -0.001 0.000 0.940 4275 S HN 0.555 nan 8.310 nan 0.000 0.525 4276 R N 1.801 122.299 120.500 -0.004 0.000 2.732 4276 R HA 0.402 4.742 4.340 0.000 0.000 0.278 4276 R C -0.479 175.817 176.300 -0.006 0.000 0.976 4276 R CA -0.890 55.206 56.100 -0.007 0.000 0.963 4276 R CB 0.516 30.810 30.300 -0.010 0.000 1.150 4276 R HN 0.554 nan 8.270 nan 0.000 0.478 4277 N N 2.137 120.833 118.700 -0.007 0.000 2.479 4277 N HA 0.163 4.903 4.740 0.000 0.000 0.257 4277 N C -2.259 173.248 175.510 -0.004 0.000 1.232 4277 N CA -1.165 51.882 53.050 -0.005 0.000 0.920 4277 N CB -0.107 38.376 38.487 -0.006 0.000 1.105 4277 N HN 0.167 nan 8.380 nan 0.000 0.444 4278 P HA 0.069 nan 4.420 nan 0.000 0.266 4278 P C -0.721 176.580 177.300 0.001 0.000 1.195 4278 P CA -0.008 63.093 63.100 0.002 0.000 0.768 4278 P CB 0.593 32.297 31.700 0.005 0.000 0.838 4279 V N 2.150 122.066 119.914 0.002 0.000 2.588 4279 V HA 0.691 4.811 4.120 0.000 0.000 0.304 4279 V C 0.082 176.183 176.094 0.011 0.000 1.042 4279 V CA -0.801 61.501 62.300 0.002 0.000 0.877 4279 V CB 1.733 33.551 31.823 -0.008 0.000 0.996 4279 V HN 0.688 nan 8.190 nan 0.000 0.425 4280 A N 5.269 128.099 122.820 0.017 0.000 2.320 4280 A HA 0.958 5.278 4.320 0.000 0.000 0.334 4280 A C -0.977 176.629 177.584 0.038 0.000 1.147 4280 A CA -0.630 51.425 52.037 0.031 0.000 0.820 4280 A CB 1.131 20.151 19.000 0.033 0.000 1.218 4280 A HN 0.792 nan 8.150 nan 0.000 0.482 4281 L N 2.241 123.505 121.223 0.068 0.000 2.372 4281 L HA 0.410 4.750 4.340 0.000 0.000 0.274 4281 L C -1.436 175.537 176.870 0.173 0.000 0.988 4281 L CA -0.472 54.426 54.840 0.097 0.000 0.833 4281 L CB 1.548 43.656 42.059 0.081 0.000 1.236 4281 L HN 0.542 nan 8.230 nan 0.000 0.410 4282 I N 4.419 125.055 120.570 0.109 0.000 2.321 4282 I HA 0.351 4.521 4.170 0.000 0.000 0.291 4282 I C -0.411 175.762 176.117 0.094 0.000 0.998 4282 I CA -0.267 61.060 61.300 0.045 0.000 1.227 4282 I CB 0.824 38.807 38.000 -0.028 0.000 1.368 4282 I HN 0.324 nan 8.210 nan 0.000 0.466 4283 Y N 2.538 122.799 120.300 -0.064 0.000 2.553 4283 Y HA 0.839 5.389 4.550 0.000 0.000 0.347 4283 Y C -0.064 175.781 175.900 -0.092 0.000 1.019 4283 Y CA -1.312 56.736 58.100 -0.086 0.000 1.032 4283 Y CB 0.905 39.329 38.460 -0.061 0.000 1.284 4283 Y HN 0.546 nan 8.280 nan 0.000 0.466 4284 T N -0.414 114.120 114.554 -0.032 0.000 2.918 4284 T HA 0.635 4.985 4.350 0.000 0.000 0.283 4284 T C 0.701 175.442 174.700 0.068 0.000 1.001 4284 T CA -0.237 61.811 62.100 -0.086 0.000 1.041 4284 T CB 1.079 69.762 68.868 -0.308 0.000 1.028 4284 T HN 1.208 nan 8.240 nan 0.000 0.511 4285 G N 0.631 109.479 108.800 0.081 0.000 2.630 4285 G HA2 0.414 4.374 3.960 0.000 0.000 0.236 4285 G HA3 0.414 4.374 3.960 0.000 0.000 0.236 4285 G C -0.021 174.948 174.900 0.116 0.000 1.248 4285 G CA -0.608 44.558 45.100 0.111 0.000 0.844 4285 G HN 0.781 nan 8.290 nan 0.000 0.588 4286 V N 0.000 119.974 119.914 0.100 0.000 2.409 4286 V HA 0.000 4.120 4.120 0.000 0.000 0.244 4286 V CA 0.000 62.346 62.300 0.076 0.000 1.235 4286 V CB 0.000 31.857 31.823 0.057 0.000 1.184 4286 V HN 0.000 nan 8.190 nan 0.000 0.556