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 3oxu_1_F DATA FIRST_RESID 1107 DATA SEQUENCE GKcGPPPPID NGDITSFPLS VYAPASSVEY QcQNLYQLEG NKRITcRNGQ DATA SEQUENCE WSEPPKcLHP cVISREIMEN YNIALRWTAX XXLYSRTGES VEFVcKRGYR DATA SEQUENCE LSSRSHTLRT TcWDGKLEYP TcAKR 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 1107 G HA2 0.000 nan 3.960 nan 0.000 0.244 1107 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1107 G C 0.000 174.858 174.900 -0.069 0.000 0.946 1107 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 1108 K N 0.205 120.571 120.400 -0.056 0.000 2.090 1108 K HA 0.577 4.897 4.320 -0.001 0.000 0.249 1108 K C 0.409 176.958 176.600 -0.084 0.000 0.995 1108 K CA -0.825 55.427 56.287 -0.057 0.000 0.914 1108 K CB 1.825 34.315 32.500 -0.016 0.000 1.057 1108 K HN 0.306 nan 8.250 nan 0.000 0.462 1109 c N 0.388 118.930 118.600 -0.096 0.000 2.487 1109 c HA 0.303 4.873 4.570 -0.001 0.000 0.311 1109 c C 0.906 175.028 174.090 0.053 0.000 1.367 1109 c CA 0.622 56.834 56.329 -0.195 0.000 1.865 1109 c CB -0.439 41.629 42.510 -0.737 0.000 2.277 1109 c HN 1.115 nan 8.230 nan 0.000 0.521 1110 G N 0.743 109.682 108.800 0.232 0.000 2.756 1110 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.678 1110 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.678 1110 G C -3.210 172.031 174.900 0.568 0.000 1.349 1110 G CA -1.057 44.236 45.100 0.322 0.000 0.847 1110 G HN 0.170 nan 8.290 nan 0.000 0.548 1111 P HA 0.254 nan 4.420 nan 0.000 0.268 1111 P C -1.837 175.575 177.300 0.185 0.000 1.204 1111 P CA -0.579 62.743 63.100 0.370 0.000 0.768 1111 P CB 0.296 32.125 31.700 0.215 0.000 0.842 1112 P HA 0.101 nan 4.420 nan 0.000 0.268 1112 P C -2.386 174.738 177.300 -0.292 0.000 1.208 1112 P CA -1.096 61.545 63.100 -0.765 0.000 0.777 1112 P CB -0.752 30.319 31.700 -1.049 0.000 0.875 1113 P HA 0.250 nan 4.420 nan 0.000 0.274 1113 P C -2.351 174.957 177.300 0.013 0.000 1.231 1113 P CA -1.570 61.499 63.100 -0.051 0.000 0.790 1113 P CB -0.694 30.980 31.700 -0.043 0.000 0.951 1114 P HA 0.275 nan 4.420 nan 0.000 0.274 1114 P C -0.297 176.993 177.300 -0.016 0.000 1.237 1114 P CA -0.070 63.045 63.100 0.025 0.000 0.793 1114 P CB 0.689 32.390 31.700 0.001 0.000 0.977 1115 I N -2.474 118.083 120.570 -0.022 0.000 2.828 1115 I HA 0.496 4.665 4.170 -0.001 0.000 0.302 1115 I C -0.827 175.243 176.117 -0.079 0.000 1.101 1115 I CA -1.234 60.005 61.300 -0.101 0.000 1.031 1115 I CB 2.154 40.017 38.000 -0.229 0.000 1.231 1115 I HN -0.044 nan 8.210 nan 0.000 0.427 1116 D N 4.155 124.509 120.400 -0.077 0.000 2.424 1116 D HA 0.111 4.751 4.640 -0.001 0.000 0.244 1116 D C 0.294 176.492 176.300 -0.171 0.000 1.134 1116 D CA 0.735 54.684 54.000 -0.085 0.000 0.881 1116 D CB 0.267 41.051 40.800 -0.026 0.000 1.191 1116 D HN 0.708 nan 8.370 nan 0.000 0.445 1117 N N 0.483 119.030 118.700 -0.254 0.000 2.714 1117 N HA -0.159 4.581 4.740 -0.001 0.000 0.250 1117 N C 0.257 175.519 175.510 -0.414 0.000 1.117 1117 N CA 1.382 54.134 53.050 -0.497 0.000 0.719 1117 N CB -1.061 36.871 38.487 -0.925 0.000 1.081 1117 N HN 0.627 nan 8.380 nan 0.000 0.557 1118 G N -1.598 107.071 108.800 -0.219 0.000 2.606 1118 G HA2 0.562 4.521 3.960 -0.001 0.000 0.300 1118 G HA3 0.562 4.521 3.960 -0.001 0.000 0.300 1118 G C -1.950 172.926 174.900 -0.040 0.000 1.360 1118 G CA -0.124 44.901 45.100 -0.126 0.000 0.783 1118 G HN 0.077 nan 8.290 nan 0.000 0.484 1119 D N -1.431 118.976 120.400 0.011 0.000 2.692 1119 D HA 0.355 4.995 4.640 -0.001 0.000 0.290 1119 D C -0.156 176.063 176.300 -0.134 0.000 1.281 1119 D CA -0.474 53.511 54.000 -0.026 0.000 0.804 1119 D CB 2.024 42.766 40.800 -0.098 0.000 1.331 1119 D HN 0.670 nan 8.370 nan 0.000 0.432 1120 I N -1.004 119.350 120.570 -0.360 0.000 2.720 1120 I HA 0.332 4.502 4.170 -0.001 0.000 0.287 1120 I C 1.454 177.366 176.117 -0.341 0.000 1.090 1120 I CA -0.344 60.625 61.300 -0.551 0.000 1.384 1120 I CB 0.994 38.610 38.000 -0.641 0.000 1.420 1120 I HN 0.343 nan 8.210 nan 0.000 0.575 1121 T N 0.013 114.387 114.554 -0.300 0.000 3.129 1121 T HA 0.141 4.491 4.350 -0.001 0.000 0.251 1121 T C 0.631 175.173 174.700 -0.264 0.000 1.117 1121 T CA 0.180 62.139 62.100 -0.235 0.000 1.034 1121 T CB -0.697 68.076 68.868 -0.159 0.000 0.968 1121 T HN 0.812 nan 8.240 nan 0.000 0.526 1122 S N 0.013 115.548 115.700 -0.275 0.000 2.677 1122 S HA 0.731 5.201 4.470 -0.001 0.000 0.304 1122 S C -0.742 173.681 174.600 -0.294 0.000 1.108 1122 S CA -1.137 56.926 58.200 -0.228 0.000 0.944 1122 S CB 0.719 63.881 63.200 -0.063 0.000 1.127 1122 S HN 0.157 nan 8.310 nan 0.000 0.511 1123 F N 2.632 122.571 119.950 -0.018 0.000 2.456 1123 F HA 0.386 4.912 4.527 -0.001 0.000 0.358 1123 F C -1.493 174.318 175.800 0.019 0.000 1.095 1123 F CA -1.439 56.554 58.000 -0.011 0.000 1.216 1123 F CB 0.291 39.283 39.000 -0.014 0.000 1.125 1123 F HN 0.403 nan 8.300 nan 0.000 0.549 1124 P HA 0.177 nan 4.420 nan 0.000 0.269 1124 P C -0.728 176.654 177.300 0.137 0.000 1.215 1124 P CA -0.087 63.129 63.100 0.195 0.000 0.780 1124 P CB 1.034 32.818 31.700 0.140 0.000 0.898 1125 L N 0.512 121.770 121.223 0.058 0.000 2.331 1125 L HA 0.306 4.646 4.340 -0.001 0.000 0.268 1125 L C 1.830 178.658 176.870 -0.070 0.000 1.015 1125 L CA -0.614 54.099 54.840 -0.212 0.000 0.807 1125 L CB 0.929 42.545 42.059 -0.738 0.000 1.293 1125 L HN 0.283 nan 8.230 nan 0.000 0.451 1126 S N -0.436 115.217 115.700 -0.077 0.000 2.414 1126 S HA 0.054 4.524 4.470 -0.001 0.000 0.227 1126 S C 0.091 174.718 174.600 0.045 0.000 1.022 1126 S CA 0.353 58.560 58.200 0.011 0.000 0.958 1126 S CB 0.329 63.527 63.200 -0.004 0.000 0.797 1126 S HN 0.358 nan 8.310 nan 0.000 0.493 1127 V N 0.191 120.076 119.914 -0.048 0.000 3.012 1127 V HA 0.586 4.705 4.120 -0.001 0.000 0.307 1127 V C -2.341 173.689 176.094 -0.106 0.000 1.166 1127 V CA -0.856 61.453 62.300 0.014 0.000 0.974 1127 V CB 2.037 33.861 31.823 0.002 0.000 1.040 1127 V HN 0.296 nan 8.190 nan 0.000 0.428 1128 Y N 3.692 124.019 120.300 0.045 0.000 2.346 1128 Y HA 0.755 5.305 4.550 -0.001 0.000 0.332 1128 Y C 0.545 176.413 175.900 -0.053 0.000 0.985 1128 Y CA -0.011 58.115 58.100 0.044 0.000 1.112 1128 Y CB 2.122 40.667 38.460 0.142 0.000 1.170 1128 Y HN 0.944 nan 8.280 nan 0.000 0.447 1129 A N 5.766 128.645 122.820 0.100 0.000 2.406 1129 A HA 0.395 4.714 4.320 -0.001 0.000 0.243 1129 A C -2.441 175.131 177.584 -0.019 0.000 1.082 1129 A CA -1.296 50.756 52.037 0.025 0.000 0.786 1129 A CB -0.351 18.664 19.000 0.025 0.000 1.029 1129 A HN 0.437 nan 8.150 nan 0.000 0.495 1130 P HA 0.240 nan 4.420 nan 0.000 0.268 1130 P C 0.380 177.652 177.300 -0.047 0.000 1.204 1130 P CA 1.493 64.546 63.100 -0.078 0.000 0.768 1130 P CB 1.063 32.728 31.700 -0.058 0.000 0.842 1131 A N 1.771 124.554 122.820 -0.062 0.000 3.172 1131 A HA -0.179 4.140 4.320 -0.001 0.000 0.263 1131 A C 0.757 178.358 177.584 0.027 0.000 1.215 1131 A CA 1.210 53.238 52.037 -0.015 0.000 1.065 1131 A CB -2.863 16.136 19.000 -0.001 0.000 1.148 1131 A HN 0.760 nan 8.150 nan 0.000 0.904 1132 S N 0.236 115.958 115.700 0.037 0.000 2.617 1132 S HA 0.729 5.198 4.470 -0.001 0.000 0.269 1132 S C 0.145 174.872 174.600 0.211 0.000 1.292 1132 S CA 0.489 58.772 58.200 0.138 0.000 1.010 1132 S CB 1.580 64.919 63.200 0.232 0.000 0.944 1132 S HN 2.081 nan 8.310 nan 0.000 0.536 1133 S N -0.014 115.831 115.700 0.242 0.000 2.569 1133 S HA 0.800 5.270 4.470 -0.001 0.000 0.280 1133 S C -0.508 174.177 174.600 0.142 0.000 1.111 1133 S CA -0.461 57.884 58.200 0.242 0.000 0.887 1133 S CB 1.024 64.313 63.200 0.147 0.000 1.095 1133 S HN 1.898 nan 8.310 nan 0.000 0.476 1134 V N -1.201 118.706 119.914 -0.011 0.000 3.040 1134 V HA 0.795 4.915 4.120 -0.001 0.000 0.312 1134 V C -1.017 174.960 176.094 -0.196 0.000 1.115 1134 V CA -0.898 61.301 62.300 -0.168 0.000 0.998 1134 V CB 1.592 33.179 31.823 -0.392 0.000 1.042 1134 V HN 1.035 nan 8.190 nan 0.000 0.433 1135 E N 1.007 121.077 120.200 -0.217 0.000 2.244 1135 E HA 0.610 4.960 4.350 -0.001 0.000 0.266 1135 E C -1.893 174.542 176.600 -0.276 0.000 0.914 1135 E CA -0.635 55.683 56.400 -0.137 0.000 0.794 1135 E CB 2.608 32.273 29.700 -0.058 0.000 1.210 1135 E HN 0.748 nan 8.360 nan 0.000 0.414 1136 Y N 0.697 120.929 120.300 -0.113 0.000 2.487 1136 Y HA 0.310 4.860 4.550 -0.000 0.000 0.337 1136 Y C 0.023 175.865 175.900 -0.097 0.000 1.076 1136 Y CA -0.572 57.456 58.100 -0.119 0.000 1.115 1136 Y CB 1.850 40.237 38.460 -0.122 0.000 1.235 1136 Y HN 0.362 nan 8.280 nan 0.000 0.468 1137 Q N 1.345 121.179 119.800 0.057 0.000 2.359 1137 Q HA 0.577 4.916 4.340 -0.001 0.000 0.274 1137 Q C -1.654 174.337 176.000 -0.016 0.000 1.074 1137 Q CA -0.656 55.148 55.803 0.001 0.000 0.810 1137 Q CB 1.754 30.465 28.738 -0.046 0.000 1.342 1137 Q HN 0.857 nan 8.270 nan 0.000 0.427 1138 c N 2.260 120.841 118.600 -0.031 0.000 2.382 1138 c HA 0.341 4.911 4.570 -0.001 0.000 0.363 1138 c C 0.396 174.426 174.090 -0.101 0.000 1.213 1138 c CA -0.532 55.752 56.329 -0.076 0.000 2.363 1138 c CB 1.102 43.597 42.510 -0.025 0.000 2.397 1138 c HN 0.856 nan 8.230 nan 0.000 0.573 1139 Q N 1.079 120.748 119.800 -0.217 0.000 2.540 1139 Q HA -0.004 4.336 4.340 -0.001 0.000 0.256 1139 Q C 0.172 176.172 176.000 0.001 0.000 1.084 1139 Q CA 0.199 55.893 55.803 -0.181 0.000 0.956 1139 Q CB 0.250 28.767 28.738 -0.367 0.000 1.303 1139 Q HN 0.637 nan 8.270 nan 0.000 0.509 1140 N N 0.605 119.304 118.700 -0.002 0.000 2.412 1140 N HA -0.081 4.659 4.740 -0.001 0.000 0.258 1140 N C 0.037 175.573 175.510 0.044 0.000 1.236 1140 N CA 0.698 53.750 53.050 0.004 0.000 0.882 1140 N CB 0.119 38.578 38.487 -0.048 0.000 1.066 1140 N HN 0.690 nan 8.380 nan 0.000 0.465 1141 L N -0.287 120.930 121.223 -0.010 0.000 5.060 1141 L HA -0.335 4.005 4.340 -0.001 0.000 0.408 1141 L C -0.632 176.160 176.870 -0.130 0.000 0.917 1141 L CA 0.653 55.440 54.840 -0.088 0.000 1.627 1141 L CB -1.877 40.069 42.059 -0.188 0.000 1.732 1141 L HN 0.564 nan 8.230 nan 0.000 0.611 1142 Y N 0.458 120.673 120.300 -0.142 0.000 2.301 1142 Y HA 0.491 5.040 4.550 -0.001 0.000 0.325 1142 Y C 0.770 176.594 175.900 -0.128 0.000 1.203 1142 Y CA -0.120 57.891 58.100 -0.148 0.000 1.255 1142 Y CB 0.845 39.204 38.460 -0.167 0.000 1.232 1142 Y HN -0.005 nan 8.280 nan 0.000 0.501 1143 Q N 2.431 122.225 119.800 -0.010 0.000 2.348 1143 Q HA 0.392 4.732 4.340 -0.001 0.000 0.265 1143 Q C -1.499 174.478 176.000 -0.038 0.000 0.998 1143 Q CA -0.365 55.399 55.803 -0.065 0.000 0.831 1143 Q CB 0.828 29.457 28.738 -0.181 0.000 1.251 1143 Q HN 0.731 nan 8.270 nan 0.000 0.456 1144 L N 3.650 124.862 121.223 -0.019 0.000 2.477 1144 L HA 0.164 4.503 4.340 -0.001 0.000 0.272 1144 L C 0.254 177.117 176.870 -0.011 0.000 1.157 1144 L CA 0.427 55.259 54.840 -0.015 0.000 0.889 1144 L CB 0.508 42.564 42.059 -0.005 0.000 1.158 1144 L HN 0.690 nan 8.230 nan 0.000 0.473 1145 E N 3.623 123.818 120.200 -0.008 0.000 2.176 1145 E HA 0.573 4.922 4.350 -0.001 0.000 0.267 1145 E C -0.160 176.444 176.600 0.006 0.000 0.893 1145 E CA -0.114 56.297 56.400 0.019 0.000 0.761 1145 E CB 1.561 31.287 29.700 0.044 0.000 1.133 1145 E HN 0.738 nan 8.360 nan 0.000 0.409 1146 G N 3.427 112.238 108.800 0.018 0.000 2.603 1146 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.686 1146 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.686 1146 G C -0.714 174.188 174.900 0.005 0.000 1.286 1146 G CA -0.648 44.456 45.100 0.006 0.000 0.871 1146 G HN 0.617 nan 8.290 nan 0.000 0.568 1147 N N 0.488 119.192 118.700 0.007 0.000 2.440 1147 N HA 0.119 4.858 4.740 -0.001 0.000 0.265 1147 N C 1.800 177.321 175.510 0.017 0.000 1.239 1147 N CA 0.586 53.647 53.050 0.018 0.000 0.909 1147 N CB 0.889 39.392 38.487 0.026 0.000 1.066 1147 N HN 0.795 nan 8.380 nan 0.000 0.474 1148 K N 2.662 123.082 120.400 0.033 0.000 2.439 1148 K HA -0.050 4.269 4.320 -0.001 0.000 0.197 1148 K C 0.618 177.288 176.600 0.116 0.000 1.041 1148 K CA 0.440 56.764 56.287 0.063 0.000 0.970 1148 K CB 0.459 32.990 32.500 0.053 0.000 0.773 1148 K HN 0.401 nan 8.250 nan 0.000 0.479 1149 R N 1.791 122.340 120.500 0.082 0.000 2.474 1149 R HA 0.384 4.723 4.340 -0.001 0.000 0.295 1149 R C -0.499 175.864 176.300 0.104 0.000 0.980 1149 R CA -0.788 55.364 56.100 0.086 0.000 0.934 1149 R CB 0.866 31.204 30.300 0.062 0.000 1.101 1149 R HN 0.317 nan 8.270 nan 0.000 0.469 1150 I N -0.682 119.958 120.570 0.117 0.000 2.797 1150 I HA 0.605 4.775 4.170 -0.001 0.000 0.307 1150 I C -0.935 175.370 176.117 0.314 0.000 1.033 1150 I CA -0.801 60.606 61.300 0.179 0.000 1.071 1150 I CB 2.608 40.694 38.000 0.144 0.000 1.255 1150 I HN 0.403 nan 8.210 nan 0.000 0.445 1151 T N 2.864 117.649 114.554 0.385 0.000 2.876 1151 T HA 0.289 4.639 4.350 -0.001 0.000 0.289 1151 T C -0.879 173.902 174.700 0.136 0.000 1.014 1151 T CA -0.383 61.903 62.100 0.310 0.000 0.986 1151 T CB 1.503 70.452 68.868 0.135 0.000 1.021 1151 T HN 0.818 nan 8.240 nan 0.000 0.458 1152 c N 5.269 123.706 118.600 -0.272 0.000 2.435 1152 c HA 0.770 5.340 4.570 -0.001 0.000 0.375 1152 c C -0.271 173.644 174.090 -0.293 0.000 1.281 1152 c CA -0.415 55.500 56.329 -0.689 0.000 1.963 1152 c CB -1.300 40.655 42.510 -0.924 0.000 2.490 1152 c HN 0.947 nan 8.230 nan 0.000 0.557 1153 R N 5.236 125.587 120.500 -0.248 0.000 2.563 1153 R HA 0.313 4.652 4.340 -0.001 0.000 0.262 1153 R C -0.455 175.774 176.300 -0.119 0.000 1.128 1153 R CA -0.593 55.424 56.100 -0.139 0.000 0.969 1153 R CB 0.288 30.545 30.300 -0.073 0.000 1.251 1153 R HN 0.851 nan 8.270 nan 0.000 0.442 1154 N N 0.792 119.435 118.700 -0.095 0.000 2.735 1154 N HA -0.220 4.520 4.740 -0.001 0.000 0.248 1154 N C 0.700 176.157 175.510 -0.088 0.000 1.083 1154 N CA 1.553 54.559 53.050 -0.072 0.000 0.703 1154 N CB -0.742 37.716 38.487 -0.047 0.000 1.005 1154 N HN 1.196 nan 8.380 nan 0.000 0.550 1155 G N -1.160 107.561 108.800 -0.132 0.000 2.168 1155 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.263 1155 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.263 1155 G C -0.142 174.656 174.900 -0.170 0.000 0.977 1155 G CA 0.802 45.818 45.100 -0.140 0.000 0.659 1155 G HN 0.454 nan 8.290 nan 0.000 0.533 1156 Q N -1.306 118.379 119.800 -0.191 0.000 2.394 1156 Q HA 0.558 4.898 4.340 -0.001 0.000 0.273 1156 Q C -0.583 175.305 176.000 -0.186 0.000 1.089 1156 Q CA -0.804 54.917 55.803 -0.136 0.000 0.812 1156 Q CB 1.299 30.017 28.738 -0.033 0.000 1.353 1156 Q HN 0.376 nan 8.270 nan 0.000 0.438 1157 W N 1.388 122.684 121.300 -0.006 0.000 2.316 1157 W HA 0.281 4.940 4.660 -0.001 0.000 0.321 1157 W C 1.036 177.551 176.519 -0.006 0.000 1.203 1157 W CA -0.233 57.103 57.345 -0.015 0.000 1.214 1157 W CB 0.993 30.440 29.460 -0.021 0.000 1.169 1157 W HN 0.545 nan 8.180 nan 0.000 0.561 1158 S N 0.849 116.730 115.700 0.302 0.000 2.596 1158 S HA 0.067 4.536 4.470 -0.001 0.000 0.260 1158 S C -0.008 174.679 174.600 0.145 0.000 1.336 1158 S CA -0.809 57.494 58.200 0.173 0.000 0.993 1158 S CB 0.811 64.094 63.200 0.139 0.000 0.923 1158 S HN 0.577 nan 8.310 nan 0.000 0.567 1159 E N 1.866 122.109 120.200 0.072 0.000 2.376 1159 E HA 0.215 4.565 4.350 -0.001 0.000 0.266 1159 E C -2.134 174.446 176.600 -0.034 0.000 1.009 1159 E CA -1.758 54.653 56.400 0.019 0.000 0.902 1159 E CB 0.310 30.013 29.700 0.004 0.000 0.972 1159 E HN 0.443 nan 8.360 nan 0.000 0.439 1160 P HA 0.213 nan 4.420 nan 0.000 0.276 1160 P C -2.541 174.575 177.300 -0.306 0.000 1.244 1160 P CA -1.402 61.501 63.100 -0.328 0.000 0.801 1160 P CB 0.582 31.960 31.700 -0.537 0.000 1.006 1161 P HA 0.204 nan 4.420 nan 0.000 0.282 1161 P C -0.553 176.617 177.300 -0.217 0.000 1.286 1161 P CA -0.028 62.941 63.100 -0.218 0.000 0.777 1161 P CB 0.741 32.340 31.700 -0.168 0.000 1.184 1162 K N -1.096 119.234 120.400 -0.116 0.000 2.395 1162 K HA 0.505 4.824 4.320 -0.001 0.000 0.247 1162 K C -1.621 174.956 176.600 -0.038 0.000 0.973 1162 K CA -0.698 55.545 56.287 -0.073 0.000 0.828 1162 K CB 1.368 33.854 32.500 -0.023 0.000 1.272 1162 K HN 0.381 nan 8.250 nan 0.000 0.439 1163 c N 4.252 122.853 118.600 0.001 0.000 2.264 1163 c HA 0.406 4.975 4.570 -0.001 0.000 0.322 1163 c C -0.167 174.026 174.090 0.171 0.000 1.210 1163 c CA -0.985 55.376 56.329 0.053 0.000 1.539 1163 c CB -0.894 41.608 42.510 -0.014 0.000 2.167 1163 c HN 0.648 nan 8.230 nan 0.000 0.463 1164 L N 4.184 125.453 121.223 0.076 0.000 2.410 1164 L HA 0.203 4.543 4.340 -0.001 0.000 0.273 1164 L C 0.382 177.256 176.870 0.007 0.000 1.152 1164 L CA 0.026 54.877 54.840 0.019 0.000 0.855 1164 L CB 0.108 42.011 42.059 -0.259 0.000 1.129 1164 L HN 0.636 nan 8.230 nan 0.000 0.463 1165 H N 3.261 122.213 119.070 -0.198 0.000 2.790 1165 H HA 0.170 4.726 4.556 -0.001 0.000 0.358 1165 H C -2.021 173.038 175.328 -0.448 0.000 1.103 1165 H CA -1.580 54.233 56.048 -0.392 0.000 1.426 1165 H CB 0.060 29.706 29.762 -0.194 0.000 1.424 1165 H HN 0.378 nan 8.280 nan 0.000 0.599 1166 P HA 0.135 nan 4.420 nan 0.000 0.279 1166 P C -0.625 176.607 177.300 -0.113 0.000 1.276 1166 P CA -0.491 62.440 63.100 -0.282 0.000 0.801 1166 P CB 1.012 32.514 31.700 -0.331 0.000 1.127 1167 c N 0.158 118.740 118.600 -0.030 0.000 2.319 1167 c HA 0.360 4.929 4.570 -0.001 0.000 0.335 1167 c C 0.531 174.678 174.090 0.096 0.000 1.274 1167 c CA -0.539 55.812 56.329 0.035 0.000 1.806 1167 c CB 0.506 43.032 42.510 0.028 0.000 2.329 1167 c HN 0.251 nan 8.230 nan 0.000 0.524 1168 V N 5.254 125.241 119.914 0.121 0.000 2.322 1168 V HA 0.164 4.284 4.120 -0.001 0.000 0.258 1168 V C 0.425 176.576 176.094 0.094 0.000 1.074 1168 V CA 0.088 62.462 62.300 0.123 0.000 0.909 1168 V CB 0.016 31.927 31.823 0.146 0.000 1.090 1168 V HN 0.744 nan 8.190 nan 0.000 0.486 1169 I N 4.142 124.755 120.570 0.072 0.000 2.671 1169 I HA -0.014 4.156 4.170 -0.001 0.000 0.285 1169 I C 1.139 177.338 176.117 0.137 0.000 1.148 1169 I CA 0.659 62.066 61.300 0.180 0.000 1.386 1169 I CB 0.626 38.712 38.000 0.144 0.000 1.406 1169 I HN 0.598 nan 8.210 nan 0.000 0.540 1170 S N 7.788 123.591 115.700 0.171 0.000 2.506 1170 S HA 0.114 4.583 4.470 -0.001 0.000 0.291 1170 S C 0.315 174.864 174.600 -0.084 0.000 1.230 1170 S CA -0.310 57.866 58.200 -0.040 0.000 1.107 1170 S CB -0.094 62.978 63.200 -0.215 0.000 0.942 1170 S HN 0.473 nan 8.310 nan 0.000 0.502 1171 R N 4.359 124.816 120.500 -0.071 0.000 2.278 1171 R HA 0.317 4.657 4.340 -0.001 0.000 0.322 1171 R C -0.643 175.601 176.300 -0.093 0.000 1.058 1171 R CA -0.165 55.889 56.100 -0.078 0.000 0.991 1171 R CB 0.742 31.010 30.300 -0.054 0.000 1.140 1171 R HN 0.669 nan 8.270 nan 0.000 0.518 1172 E N 3.095 123.219 120.200 -0.126 0.000 2.361 1172 E HA 0.087 4.437 4.350 -0.001 0.000 0.270 1172 E C 0.142 176.577 176.600 -0.275 0.000 0.911 1172 E CA -0.172 56.122 56.400 -0.177 0.000 0.818 1172 E CB 1.654 31.274 29.700 -0.132 0.000 1.332 1172 E HN 0.494 nan 8.360 nan 0.000 0.402 1173 I N 3.581 123.891 120.570 -0.433 0.000 2.761 1173 I HA -0.141 4.028 4.170 -0.001 0.000 0.261 1173 I C 1.748 177.415 176.117 -0.749 0.000 1.198 1173 I CA 0.743 61.633 61.300 -0.683 0.000 1.482 1173 I CB 0.201 37.632 38.000 -0.949 0.000 1.100 1173 I HN 0.687 nan 8.210 nan 0.000 0.445 1174 M N 0.015 119.299 119.600 -0.526 0.000 2.202 1174 M HA -0.253 4.226 4.480 -0.001 0.000 0.262 1174 M C 2.075 178.262 176.300 -0.188 0.000 1.063 1174 M CA 1.679 56.803 55.300 -0.294 0.000 1.097 1174 M CB -0.390 32.163 32.600 -0.078 0.000 1.382 1174 M HN 0.281 nan 8.290 nan 0.000 0.413 1175 E N 1.063 121.149 120.200 -0.189 0.000 2.051 1175 E HA -0.168 4.181 4.350 -0.001 0.000 0.189 1175 E C 1.213 177.746 176.600 -0.111 0.000 0.979 1175 E CA 1.490 57.810 56.400 -0.133 0.000 0.803 1175 E CB -0.105 29.527 29.700 -0.113 0.000 0.761 1175 E HN 0.743 nan 8.360 nan 0.000 0.451 1176 N N -1.304 117.326 118.700 -0.116 0.000 2.521 1176 N HA -0.100 4.640 4.740 -0.001 0.000 0.188 1176 N C 1.156 176.783 175.510 0.194 0.000 1.146 1176 N CA 0.508 53.551 53.050 -0.012 0.000 0.893 1176 N CB -0.107 38.363 38.487 -0.029 0.000 0.975 1176 N HN 0.228 nan 8.380 nan 0.000 0.451 1177 Y N 0.298 120.504 120.300 -0.156 0.000 2.458 1177 Y HA 0.217 4.767 4.550 -0.001 0.000 0.256 1177 Y C 0.160 175.966 175.900 -0.157 0.000 1.159 1177 Y CA -0.949 57.064 58.100 -0.145 0.000 1.261 1177 Y CB 0.249 38.600 38.460 -0.181 0.000 1.119 1177 Y HN 0.045 nan 8.280 nan 0.000 0.524 1178 N N 1.836 120.499 118.700 -0.062 0.000 2.740 1178 N HA -0.197 4.543 4.740 -0.001 0.000 0.248 1178 N C -0.610 174.787 175.510 -0.189 0.000 1.062 1178 N CA 1.304 54.188 53.050 -0.276 0.000 0.704 1178 N CB -1.937 36.218 38.487 -0.554 0.000 0.968 1178 N HN 0.537 nan 8.380 nan 0.000 0.547 1179 I N -4.209 116.312 120.570 -0.082 0.000 2.892 1179 I HA 0.933 5.103 4.170 -0.001 0.000 0.306 1179 I C -0.183 175.964 176.117 0.050 0.000 1.078 1179 I CA -1.046 60.248 61.300 -0.010 0.000 1.032 1179 I CB 2.469 40.459 38.000 -0.016 0.000 1.229 1179 I HN -0.020 nan 8.210 nan 0.000 0.435 1180 A N 4.250 127.150 122.820 0.134 0.000 2.530 1180 A HA 0.794 5.114 4.320 -0.001 0.000 0.288 1180 A C -0.994 176.736 177.584 0.244 0.000 1.172 1180 A CA -0.904 51.228 52.037 0.160 0.000 0.733 1180 A CB 1.403 20.433 19.000 0.049 0.000 1.320 1180 A HN 0.766 nan 8.150 nan 0.000 0.419 1181 L N 1.190 122.482 121.223 0.114 0.000 2.380 1181 L HA 0.385 4.725 4.340 -0.001 0.000 0.273 1181 L C 1.043 177.856 176.870 -0.094 0.000 1.138 1181 L CA -0.165 54.634 54.840 -0.068 0.000 0.832 1181 L CB 0.551 42.553 42.059 -0.095 0.000 1.124 1181 L HN 0.835 nan 8.230 nan 0.000 0.454 1182 R N 2.414 122.795 120.500 -0.198 0.000 2.652 1182 R HA 0.064 4.404 4.340 -0.001 0.000 0.271 1182 R C -0.495 175.703 176.300 -0.171 0.000 1.129 1182 R CA -0.107 55.800 56.100 -0.322 0.000 1.200 1182 R CB 0.303 30.252 30.300 -0.586 0.000 1.146 1182 R HN 0.586 nan 8.270 nan 0.000 0.581 1183 W N -0.011 121.269 121.300 -0.034 0.000 7.062 1183 W HA -0.256 4.404 4.660 -0.001 0.000 0.409 1183 W C -0.155 176.342 176.519 -0.037 0.000 1.561 1183 W CA -0.168 57.157 57.345 -0.033 0.000 1.149 1183 W CB -1.928 27.508 29.460 -0.040 0.000 2.750 1183 W HN 0.438 nan 8.180 nan 0.000 1.626 1184 T N 0.626 115.266 114.554 0.143 0.000 2.946 1184 T HA 0.363 4.712 4.350 -0.001 0.000 0.312 1184 T C 0.734 175.478 174.700 0.073 0.000 1.066 1184 T CA 0.771 62.914 62.100 0.072 0.000 1.138 1184 T CB 0.819 69.710 68.868 0.038 0.000 1.014 1184 T HN 0.409 nan 8.240 nan 0.000 0.544 1190 Y N 0.631 120.928 120.300 -0.006 0.000 2.462 1190 Y HA 0.772 5.321 4.550 -0.001 0.000 0.346 1190 Y C -0.082 175.797 175.900 -0.034 0.000 0.976 1190 Y CA -0.560 57.527 58.100 -0.022 0.000 1.044 1190 Y CB 2.374 40.812 38.460 -0.037 0.000 1.230 1190 Y HN 0.512 nan 8.280 nan 0.000 0.455 1191 S N 1.894 117.659 115.700 0.107 0.000 2.536 1191 S HA 0.681 5.151 4.470 -0.001 0.000 0.298 1191 S C -0.772 173.820 174.600 -0.014 0.000 1.083 1191 S CA -1.305 56.917 58.200 0.035 0.000 0.995 1191 S CB 1.712 64.918 63.200 0.009 0.000 1.058 1191 S HN 0.672 nan 8.310 nan 0.000 0.488 1192 R N 0.796 121.273 120.500 -0.038 0.000 2.641 1192 R HA 0.326 4.666 4.340 -0.001 0.000 0.269 1192 R C 0.020 176.247 176.300 -0.121 0.000 1.074 1192 R CA -0.349 55.694 56.100 -0.096 0.000 1.133 1192 R CB 0.255 30.509 30.300 -0.077 0.000 1.029 1192 R HN 0.662 nan 8.270 nan 0.000 0.488 1193 T N 1.300 115.715 114.554 -0.232 0.000 2.905 1193 T HA 0.095 4.444 4.350 -0.001 0.000 0.299 1193 T C 1.280 175.837 174.700 -0.237 0.000 1.024 1193 T CA 1.670 63.538 62.100 -0.388 0.000 1.151 1193 T CB 0.476 68.897 68.868 -0.746 0.000 0.987 1193 T HN 0.864 nan 8.240 nan 0.000 0.535 1194 G N 3.263 112.078 108.800 0.026 0.000 2.217 1194 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.246 1194 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.246 1194 G C -0.027 174.968 174.900 0.159 0.000 0.990 1194 G CA -0.065 45.199 45.100 0.273 0.000 0.627 1194 G HN 0.687 nan 8.290 nan 0.000 0.522 1195 E N 0.787 121.035 120.200 0.079 0.000 2.301 1195 E HA 0.517 4.867 4.350 -0.001 0.000 0.275 1195 E C -0.048 176.590 176.600 0.063 0.000 1.030 1195 E CA 0.024 56.457 56.400 0.056 0.000 0.852 1195 E CB 1.379 31.092 29.700 0.021 0.000 1.060 1195 E HN 0.124 nan 8.360 nan 0.000 0.401 1196 S N 1.637 117.369 115.700 0.054 0.000 2.554 1196 S HA 0.361 4.830 4.470 -0.001 0.000 0.278 1196 S C -0.816 173.790 174.600 0.009 0.000 1.242 1196 S CA -0.736 57.492 58.200 0.047 0.000 1.051 1196 S CB 1.035 64.268 63.200 0.055 0.000 0.986 1196 S HN 0.336 nan 8.310 nan 0.000 0.502 1197 V N 4.003 123.902 119.914 -0.024 0.000 2.735 1197 V HA 0.687 4.807 4.120 -0.001 0.000 0.310 1197 V C -0.824 175.132 176.094 -0.230 0.000 1.061 1197 V CA -0.656 61.556 62.300 -0.146 0.000 0.913 1197 V CB 1.827 33.511 31.823 -0.231 0.000 1.005 1197 V HN 0.968 nan 8.190 nan 0.000 0.428 1198 E N 4.018 124.038 120.200 -0.300 0.000 2.166 1198 E HA 0.621 4.970 4.350 -0.001 0.000 0.275 1198 E C -1.664 174.660 176.600 -0.460 0.000 0.941 1198 E CA -0.561 55.694 56.400 -0.242 0.000 0.784 1198 E CB 1.545 31.181 29.700 -0.105 0.000 1.115 1198 E HN 0.686 nan 8.360 nan 0.000 0.399 1199 F N 2.174 122.096 119.950 -0.046 0.000 2.575 1199 F HA 0.525 5.052 4.527 -0.001 0.000 0.330 1199 F C -0.217 175.535 175.800 -0.080 0.000 1.056 1199 F CA -0.837 57.137 58.000 -0.042 0.000 0.964 1199 F CB 1.625 40.631 39.000 0.011 0.000 1.258 1199 F HN 0.197 nan 8.300 nan 0.000 0.484 1200 V N -1.757 118.242 119.914 0.142 0.000 2.962 1200 V HA 0.554 4.673 4.120 -0.001 0.000 0.313 1200 V C -0.592 175.536 176.094 0.056 0.000 1.099 1200 V CA -1.441 60.882 62.300 0.039 0.000 0.971 1200 V CB 1.042 32.837 31.823 -0.048 0.000 1.028 1200 V HN 0.851 nan 8.190 nan 0.000 0.430 1201 c N 3.717 122.336 118.600 0.032 0.000 2.637 1201 c HA 0.374 4.944 4.570 -0.001 0.000 0.418 1201 c C 1.003 175.097 174.090 0.008 0.000 1.319 1201 c CA -0.517 55.829 56.329 0.028 0.000 1.949 1201 c CB -0.333 42.217 42.510 0.066 0.000 2.639 1201 c HN 1.129 nan 8.230 nan 0.000 0.594 1202 K N 3.255 123.616 120.400 -0.065 0.000 2.336 1202 K HA 0.178 4.498 4.320 -0.001 0.000 0.262 1202 K C -0.148 176.478 176.600 0.043 0.000 0.992 1202 K CA -0.057 56.178 56.287 -0.087 0.000 0.927 1202 K CB 0.545 32.892 32.500 -0.257 0.000 0.956 1202 K HN 0.604 nan 8.250 nan 0.000 0.495 1203 R N 0.502 121.039 120.500 0.062 0.000 2.583 1203 R HA 0.019 4.359 4.340 -0.001 0.000 0.274 1203 R C 0.888 177.343 176.300 0.258 0.000 0.998 1203 R CA 1.068 57.238 56.100 0.116 0.000 1.081 1203 R CB -0.240 30.102 30.300 0.071 0.000 0.940 1203 R HN 1.036 nan 8.270 nan 0.000 0.413 1204 G N 1.051 109.959 108.800 0.181 0.000 2.143 1204 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.248 1204 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.248 1204 G C -0.547 174.360 174.900 0.012 0.000 0.991 1204 G CA 0.046 45.209 45.100 0.105 0.000 0.689 1204 G HN 0.598 nan 8.290 nan 0.000 0.522 1205 Y N -0.627 119.668 120.300 -0.010 0.000 2.602 1205 Y HA 0.747 5.296 4.550 -0.001 0.000 0.342 1205 Y C 0.656 176.547 175.900 -0.016 0.000 1.029 1205 Y CA -1.171 56.921 58.100 -0.013 0.000 1.080 1205 Y CB 1.664 40.117 38.460 -0.011 0.000 1.284 1205 Y HN 0.361 nan 8.280 nan 0.000 0.485 1206 R N 0.895 121.465 120.500 0.117 0.000 2.744 1206 R HA 0.618 4.957 4.340 -0.001 0.000 0.279 1206 R C -1.900 174.428 176.300 0.046 0.000 0.977 1206 R CA -1.178 54.953 56.100 0.052 0.000 0.906 1206 R CB 1.490 31.792 30.300 0.003 0.000 1.197 1206 R HN 0.529 nan 8.270 nan 0.000 0.463 1207 L N 2.668 123.903 121.223 0.020 0.000 2.615 1207 L HA 0.040 4.380 4.340 -0.001 0.000 0.271 1207 L C 0.721 177.577 176.870 -0.023 0.000 1.183 1207 L CA 0.987 55.824 54.840 -0.006 0.000 0.933 1207 L CB 0.936 42.986 42.059 -0.015 0.000 1.199 1207 L HN 0.972 nan 8.230 nan 0.000 0.487 1208 S N 0.750 116.425 115.700 -0.040 0.000 2.512 1208 S HA 0.169 4.638 4.470 -0.001 0.000 0.216 1208 S C 0.752 175.305 174.600 -0.079 0.000 1.006 1208 S CA 0.120 58.287 58.200 -0.054 0.000 0.915 1208 S CB -0.212 62.955 63.200 -0.055 0.000 0.824 1208 S HN 0.715 nan 8.310 nan 0.000 0.497 1209 S N 1.501 117.140 115.700 -0.101 0.000 2.671 1209 S HA 0.499 4.968 4.470 -0.001 0.000 0.272 1209 S C 0.258 174.786 174.600 -0.120 0.000 1.174 1209 S CA -0.989 57.138 58.200 -0.121 0.000 1.004 1209 S CB 0.333 63.442 63.200 -0.151 0.000 1.077 1209 S HN 0.332 nan 8.310 nan 0.000 0.553 1210 R N 0.421 120.827 120.500 -0.157 0.000 2.861 1210 R HA 0.055 4.394 4.340 -0.001 0.000 0.268 1210 R C 1.766 177.943 176.300 -0.204 0.000 1.027 1210 R CA 0.405 56.413 56.100 -0.153 0.000 1.163 1210 R CB -0.025 30.206 30.300 -0.116 0.000 1.060 1210 R HN 0.830 nan 8.270 nan 0.000 0.483 1211 S N 0.662 116.344 115.700 -0.030 0.000 2.402 1211 S HA -0.206 4.264 4.470 -0.001 0.000 0.233 1211 S C 1.596 176.206 174.600 0.016 0.000 1.030 1211 S CA 2.083 60.296 58.200 0.022 0.000 1.003 1211 S CB -0.213 63.044 63.200 0.094 0.000 0.813 1211 S HN 0.770 nan 8.310 nan 0.000 0.477 1212 H N -1.153 117.925 119.070 0.013 0.000 2.592 1212 H HA 0.306 4.862 4.556 -0.001 0.000 0.265 1212 H C 1.807 177.154 175.328 0.032 0.000 0.955 1212 H CA 0.870 56.930 56.048 0.021 0.000 1.175 1212 H CB -0.846 28.926 29.762 0.017 0.000 1.433 1212 H HN 0.414 nan 8.280 nan 0.000 0.537 1213 T N -0.791 113.513 114.554 -0.416 0.000 3.155 1213 T HA -0.004 4.345 4.350 -0.001 0.000 0.264 1213 T C 1.516 176.196 174.700 -0.032 0.000 1.160 1213 T CA 0.414 62.362 62.100 -0.253 0.000 1.075 1213 T CB -0.347 68.337 68.868 -0.306 0.000 0.921 1213 T HN 0.396 nan 8.240 nan 0.000 0.533 1214 L N -0.752 120.486 121.223 0.024 0.000 2.341 1214 L HA 0.251 4.590 4.340 -0.001 0.000 0.214 1214 L C 1.707 178.690 176.870 0.189 0.000 1.115 1214 L CA 0.411 55.325 54.840 0.124 0.000 0.820 1214 L CB -0.016 42.091 42.059 0.080 0.000 0.944 1214 L HN 0.128 nan 8.230 nan 0.000 0.452 1215 R N -0.383 120.198 120.500 0.133 0.000 2.343 1215 R HA 0.398 4.737 4.340 -0.001 0.000 0.320 1215 R C -0.756 175.626 176.300 0.137 0.000 0.956 1215 R CA 0.005 56.179 56.100 0.124 0.000 0.836 1215 R CB 1.738 32.095 30.300 0.095 0.000 1.151 1215 R HN -0.204 nan 8.270 nan 0.000 0.450 1216 T N 1.013 115.648 114.554 0.134 0.000 2.883 1216 T HA 0.386 4.736 4.350 -0.001 0.000 0.301 1216 T C -1.151 173.606 174.700 0.094 0.000 1.158 1216 T CA -0.356 61.816 62.100 0.120 0.000 1.007 1216 T CB 1.867 70.807 68.868 0.121 0.000 1.186 1216 T HN 0.421 nan 8.240 nan 0.000 0.499 1217 T N 2.109 116.719 114.554 0.094 0.000 2.770 1217 T HA 0.384 4.734 4.350 -0.001 0.000 0.283 1217 T C 0.016 174.799 174.700 0.138 0.000 0.988 1217 T CA -0.386 61.783 62.100 0.114 0.000 0.957 1217 T CB 0.322 69.265 68.868 0.126 0.000 0.930 1217 T HN 0.842 nan 8.240 nan 0.000 0.443 1218 c N 6.341 125.013 118.600 0.121 0.000 2.632 1218 c HA 0.517 5.087 4.570 -0.001 0.000 0.415 1218 c C -0.381 173.838 174.090 0.216 0.000 1.332 1218 c CA -0.557 55.836 56.329 0.107 0.000 1.874 1218 c CB -0.817 41.712 42.510 0.032 0.000 2.596 1218 c HN 0.885 nan 8.230 nan 0.000 0.590 1219 W N 7.429 128.726 121.300 -0.005 0.000 2.884 1219 W HA 0.282 4.942 4.660 -0.001 0.000 0.336 1219 W C -0.116 176.402 176.519 -0.003 0.000 1.038 1219 W CA -0.384 56.960 57.345 -0.002 0.000 1.247 1219 W CB 0.859 30.319 29.460 0.000 0.000 1.351 1219 W HN 0.965 nan 8.180 nan 0.000 0.446 1220 D N 3.547 123.671 120.400 -0.460 0.000 2.686 1220 D HA -0.198 4.441 4.640 -0.001 0.000 0.235 1220 D C 1.104 177.353 176.300 -0.085 0.000 1.160 1220 D CA 2.761 56.617 54.000 -0.241 0.000 0.645 1220 D CB -0.943 39.784 40.800 -0.122 0.000 1.039 1220 D HN 0.980 nan 8.370 nan 0.000 0.423 1221 G N -0.521 108.250 108.800 -0.048 0.000 2.179 1221 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.260 1221 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.260 1221 G C 0.302 175.217 174.900 0.025 0.000 0.977 1221 G CA 0.604 45.705 45.100 0.001 0.000 0.641 1221 G HN 0.577 nan 8.290 nan 0.000 0.533 1222 K N -0.246 120.183 120.400 0.049 0.000 2.235 1222 K HA 0.771 5.090 4.320 -0.001 0.000 0.266 1222 K C -0.648 175.991 176.600 0.066 0.000 0.980 1222 K CA -0.673 55.657 56.287 0.071 0.000 0.849 1222 K CB 2.001 34.557 32.500 0.093 0.000 1.098 1222 K HN 0.184 nan 8.250 nan 0.000 0.445 1223 L N 1.792 123.032 121.223 0.029 0.000 2.409 1223 L HA 0.343 4.682 4.340 -0.001 0.000 0.272 1223 L C -1.069 175.733 176.870 -0.113 0.000 0.980 1223 L CA -0.264 54.536 54.840 -0.067 0.000 0.826 1223 L CB 1.855 43.806 42.059 -0.181 0.000 1.268 1223 L HN 0.513 nan 8.230 nan 0.000 0.407 1224 E N 4.084 124.237 120.200 -0.078 0.000 2.044 1224 E HA 0.153 4.502 4.350 -0.001 0.000 0.282 1224 E C -1.412 175.133 176.600 -0.093 0.000 1.031 1224 E CA -0.293 56.097 56.400 -0.016 0.000 0.824 1224 E CB 0.411 30.129 29.700 0.030 0.000 1.076 1224 E HN 0.465 nan 8.360 nan 0.000 0.395 1225 Y N 4.548 124.856 120.300 0.012 0.000 2.359 1225 Y HA 0.137 4.687 4.550 -0.001 0.000 0.330 1225 Y C -1.394 174.443 175.900 -0.105 0.000 1.143 1225 Y CA -1.541 56.485 58.100 -0.123 0.000 1.318 1225 Y CB 0.239 38.672 38.460 -0.046 0.000 1.234 1225 Y HN 0.394 nan 8.280 nan 0.000 0.522 1226 P HA 0.143 nan 4.420 nan 0.000 0.274 1226 P C -0.623 176.613 177.300 -0.107 0.000 1.256 1226 P CA -0.390 62.644 63.100 -0.110 0.000 0.795 1226 P CB 1.025 32.656 31.700 -0.114 0.000 1.038 1227 T N -2.380 112.064 114.554 -0.183 0.000 2.900 1227 T HA 0.605 4.954 4.350 -0.001 0.000 0.295 1227 T C -0.625 174.010 174.700 -0.109 0.000 1.044 1227 T CA -0.536 61.422 62.100 -0.237 0.000 0.995 1227 T CB 0.405 68.983 68.868 -0.483 0.000 1.072 1227 T HN 0.452 nan 8.240 nan 0.000 0.473 1228 c N 1.393 119.968 118.600 -0.042 0.000 2.719 1228 c HA 1.040 5.609 4.570 -0.001 0.000 0.327 1228 c C 0.220 174.397 174.090 0.144 0.000 1.238 1228 c CA -0.469 55.891 56.329 0.050 0.000 1.727 1228 c CB 1.242 43.805 42.510 0.088 0.000 2.256 1228 c HN 1.311 nan 8.230 nan 0.000 0.489 1229 A N 1.053 123.993 122.820 0.199 0.000 2.515 1229 A HA 0.683 5.003 4.320 -0.001 0.000 0.298 1229 A C -0.927 176.629 177.584 -0.047 0.000 1.059 1229 A CA -0.561 51.574 52.037 0.165 0.000 0.698 1229 A CB 0.804 19.820 19.000 0.026 0.000 1.289 1229 A HN 0.869 nan 8.150 nan 0.000 0.404 1230 K N 1.362 121.522 120.400 -0.401 0.000 2.491 1230 K HA 0.085 4.405 4.320 -0.001 0.000 0.279 1230 K C 0.644 177.030 176.600 -0.357 0.000 1.026 1230 K CA 0.233 56.030 56.287 -0.815 0.000 1.070 1230 K CB 0.301 32.416 32.500 -0.643 0.000 0.887 1230 K HN 0.774 nan 8.250 nan 0.000 0.481 1231 R N 0.000 120.318 120.500 -0.303 0.000 2.786 1231 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 1231 R CA 0.000 56.007 56.100 -0.156 0.000 0.921 1231 R CB 0.000 30.238 30.300 -0.104 0.000 0.687 1231 R HN 0.000 nan 8.270 nan 0.000 0.535