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_E DATA FIRST_RESID 1107 DATA SEQUENCE GKcGPPPPID NGDITSFPLS VYAPASSVEY QcQNLYQLEG NKRITcRNGQ DATA SEQUENCE WSEPPKcLHP cVISREIMEN YNIALRXXXK QKLYSRTGES VEFVcKRGYR DATA SEQUENCE LSSRSHTLRT TcWDGKLEYP TcAK 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 -0.000 0.000 0.244 1107 G C 0.000 174.853 174.900 -0.079 0.000 0.946 1107 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 1108 K N 0.487 120.851 120.400 -0.060 0.000 2.185 1108 K HA 0.590 4.910 4.320 -0.000 0.000 0.271 1108 K C 0.048 176.595 176.600 -0.088 0.000 1.013 1108 K CA -0.394 55.858 56.287 -0.059 0.000 0.943 1108 K CB 1.483 33.974 32.500 -0.016 0.000 0.998 1108 K HN 0.400 nan 8.250 nan 0.000 0.468 1109 c N 1.498 120.023 118.600 -0.125 0.000 2.397 1109 c HA 0.503 5.073 4.570 -0.000 0.000 0.343 1109 c C 1.291 175.453 174.090 0.119 0.000 1.188 1109 c CA -0.833 55.393 56.329 -0.171 0.000 1.992 1109 c CB 0.942 43.000 42.510 -0.753 0.000 2.358 1109 c HN 0.991 nan 8.230 nan 0.000 0.518 1110 G N 1.716 110.629 108.800 0.187 0.000 2.489 1110 G HA2 0.459 4.419 3.960 -0.000 0.000 0.271 1110 G HA3 0.459 4.419 3.960 -0.000 0.000 0.271 1110 G C -2.743 172.472 174.900 0.524 0.000 1.427 1110 G CA -0.443 44.833 45.100 0.293 0.000 1.057 1110 G HN 0.548 nan 8.290 nan 0.000 0.532 1111 P HA 0.206 nan 4.420 nan 0.000 0.269 1111 P C -2.207 175.215 177.300 0.204 0.000 1.215 1111 P CA -0.881 62.449 63.100 0.383 0.000 0.780 1111 P CB 0.357 32.187 31.700 0.217 0.000 0.898 1112 P HA 0.215 nan 4.420 nan 0.000 0.272 1112 P C -2.497 174.641 177.300 -0.270 0.000 1.230 1112 P CA -1.387 61.275 63.100 -0.731 0.000 0.788 1112 P CB -0.925 30.206 31.700 -0.948 0.000 0.949 1113 P HA 0.206 nan 4.420 nan 0.000 0.269 1113 P C -2.167 175.151 177.300 0.029 0.000 1.209 1113 P CA -0.998 62.074 63.100 -0.046 0.000 0.776 1113 P CB -1.015 30.651 31.700 -0.057 0.000 0.876 1114 P HA 0.313 nan 4.420 nan 0.000 0.282 1114 P C -0.657 176.642 177.300 -0.003 0.000 1.249 1114 P CA -0.219 62.904 63.100 0.038 0.000 0.806 1114 P CB 0.815 32.526 31.700 0.018 0.000 0.984 1115 I N -1.722 118.847 120.570 -0.000 0.000 2.785 1115 I HA 0.537 4.707 4.170 -0.000 0.000 0.302 1115 I C -0.695 175.393 176.117 -0.048 0.000 1.069 1115 I CA -1.146 60.111 61.300 -0.071 0.000 1.045 1115 I CB 2.119 40.005 38.000 -0.189 0.000 1.236 1115 I HN -0.027 nan 8.210 nan 0.000 0.429 1116 D N 3.838 124.208 120.400 -0.049 0.000 2.382 1116 D HA 0.126 4.766 4.640 -0.000 0.000 0.245 1116 D C 0.147 176.368 176.300 -0.132 0.000 1.120 1116 D CA 0.589 54.555 54.000 -0.057 0.000 0.890 1116 D CB 0.451 41.252 40.800 0.002 0.000 1.201 1116 D HN 0.717 nan 8.370 nan 0.000 0.433 1117 N N 0.616 119.183 118.700 -0.222 0.000 2.708 1117 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 1117 N C 0.229 175.539 175.510 -0.333 0.000 1.097 1117 N CA 1.315 54.101 53.050 -0.441 0.000 0.710 1117 N CB -1.013 36.941 38.487 -0.888 0.000 1.032 1117 N HN 0.643 nan 8.380 nan 0.000 0.551 1118 G N -1.546 107.157 108.800 -0.162 0.000 2.550 1118 G HA2 0.528 4.488 3.960 -0.000 0.000 0.293 1118 G HA3 0.528 4.488 3.960 -0.000 0.000 0.293 1118 G C -1.982 172.921 174.900 0.005 0.000 1.402 1118 G CA -0.225 44.832 45.100 -0.071 0.000 0.784 1118 G HN 0.072 nan 8.290 nan 0.000 0.482 1119 D N -1.378 119.052 120.400 0.051 0.000 2.665 1119 D HA 0.451 5.091 4.640 -0.000 0.000 0.287 1119 D C -0.114 176.156 176.300 -0.049 0.000 1.266 1119 D CA -0.466 53.551 54.000 0.029 0.000 0.830 1119 D CB 2.215 43.002 40.800 -0.022 0.000 1.356 1119 D HN 0.650 nan 8.370 nan 0.000 0.437 1120 I N -1.262 119.171 120.570 -0.228 0.000 2.764 1120 I HA 0.377 4.547 4.170 -0.000 0.000 0.294 1120 I C 1.491 177.441 176.117 -0.277 0.000 1.045 1120 I CA -0.451 60.590 61.300 -0.431 0.000 1.340 1120 I CB 1.096 38.757 38.000 -0.564 0.000 1.436 1120 I HN 0.334 nan 8.210 nan 0.000 0.567 1121 T N -0.443 113.947 114.554 -0.274 0.000 3.129 1121 T HA 0.165 4.515 4.350 -0.000 0.000 0.251 1121 T C 0.644 175.164 174.700 -0.300 0.000 1.117 1121 T CA 0.235 62.196 62.100 -0.232 0.000 1.034 1121 T CB -0.706 68.062 68.868 -0.165 0.000 0.968 1121 T HN 0.813 nan 8.240 nan 0.000 0.526 1122 S N -0.020 115.486 115.700 -0.323 0.000 2.810 1122 S HA 0.783 5.252 4.470 -0.000 0.000 0.315 1122 S C -1.011 173.340 174.600 -0.416 0.000 1.138 1122 S CA -1.095 56.880 58.200 -0.375 0.000 0.889 1122 S CB 0.692 63.796 63.200 -0.160 0.000 1.236 1122 S HN 0.094 nan 8.310 nan 0.000 0.548 1123 F N 2.151 122.092 119.950 -0.015 0.000 2.399 1123 F HA 0.558 5.085 4.527 -0.000 0.000 0.334 1123 F C -1.929 173.884 175.800 0.023 0.000 1.097 1123 F CA -2.121 55.874 58.000 -0.009 0.000 1.076 1123 F CB 0.257 39.251 39.000 -0.011 0.000 1.162 1123 F HN 0.346 nan 8.300 nan 0.000 0.495 1124 P HA 0.253 nan 4.420 nan 0.000 0.275 1124 P C -0.815 176.577 177.300 0.154 0.000 1.227 1124 P CA -0.108 63.116 63.100 0.207 0.000 0.781 1124 P CB 1.005 32.794 31.700 0.149 0.000 0.906 1125 L N 1.556 122.844 121.223 0.107 0.000 2.387 1125 L HA 0.252 4.592 4.340 -0.000 0.000 0.266 1125 L C 1.934 178.822 176.870 0.029 0.000 1.059 1125 L CA -0.469 54.296 54.840 -0.124 0.000 0.801 1125 L CB 1.163 42.849 42.059 -0.622 0.000 1.223 1125 L HN 0.430 nan 8.230 nan 0.000 0.456 1126 S N -0.021 115.678 115.700 -0.002 0.000 2.470 1126 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 1126 S C 0.283 174.941 174.600 0.096 0.000 1.006 1126 S CA -0.044 58.198 58.200 0.071 0.000 0.934 1126 S CB 0.306 63.529 63.200 0.039 0.000 0.778 1126 S HN 0.361 nan 8.310 nan 0.000 0.517 1127 V N 0.580 120.486 119.914 -0.013 0.000 2.888 1127 V HA 0.660 4.780 4.120 -0.000 0.000 0.309 1127 V C -2.290 173.740 176.094 -0.107 0.000 1.114 1127 V CA -1.126 61.196 62.300 0.036 0.000 0.940 1127 V CB 2.026 33.858 31.823 0.014 0.000 1.021 1127 V HN 0.382 nan 8.190 nan 0.000 0.426 1128 Y N 3.972 124.308 120.300 0.059 0.000 2.391 1128 Y HA 0.785 5.335 4.550 -0.000 0.000 0.341 1128 Y C 0.626 176.499 175.900 -0.045 0.000 0.965 1128 Y CA -0.041 58.086 58.100 0.044 0.000 1.067 1128 Y CB 2.125 40.654 38.460 0.115 0.000 1.199 1128 Y HN 0.920 nan 8.280 nan 0.000 0.450 1129 A N 4.661 127.539 122.820 0.096 0.000 2.406 1129 A HA 0.441 4.761 4.320 -0.000 0.000 0.243 1129 A C -2.554 175.024 177.584 -0.009 0.000 1.082 1129 A CA -1.358 50.696 52.037 0.028 0.000 0.786 1129 A CB -0.340 18.674 19.000 0.024 0.000 1.029 1129 A HN 0.474 nan 8.150 nan 0.000 0.495 1130 P HA 0.271 nan 4.420 nan 0.000 0.266 1130 P C 0.531 177.801 177.300 -0.049 0.000 1.195 1130 P CA 1.746 64.800 63.100 -0.076 0.000 0.768 1130 P CB 0.817 32.484 31.700 -0.055 0.000 0.838 1131 A N 1.405 124.184 122.820 -0.068 0.000 3.383 1131 A HA -0.206 4.114 4.320 -0.000 0.000 0.264 1131 A C 0.921 178.513 177.584 0.015 0.000 1.154 1131 A CA 1.061 53.084 52.037 -0.024 0.000 1.179 1131 A CB -2.633 16.363 19.000 -0.006 0.000 1.133 1131 A HN 0.473 nan 8.150 nan 0.000 0.933 1132 S N 0.453 116.165 115.700 0.020 0.000 2.573 1132 S HA 0.519 4.989 4.470 -0.000 0.000 0.277 1132 S C 0.593 175.304 174.600 0.185 0.000 1.346 1132 S CA 0.460 58.739 58.200 0.132 0.000 1.034 1132 S CB 0.888 64.246 63.200 0.263 0.000 0.879 1132 S HN 1.828 nan 8.310 nan 0.000 0.528 1133 S N 0.414 116.252 115.700 0.230 0.000 2.595 1133 S HA 0.846 5.316 4.470 -0.000 0.000 0.281 1133 S C -0.645 174.035 174.600 0.132 0.000 1.117 1133 S CA -0.815 57.527 58.200 0.236 0.000 0.873 1133 S CB 1.353 64.635 63.200 0.137 0.000 1.108 1133 S HN 0.901 nan 8.310 nan 0.000 0.477 1134 V N -1.516 118.387 119.914 -0.019 0.000 3.130 1134 V HA 0.801 4.921 4.120 -0.000 0.000 0.310 1134 V C -1.224 174.742 176.094 -0.212 0.000 1.158 1134 V CA -0.976 61.216 62.300 -0.179 0.000 1.029 1134 V CB 1.607 33.194 31.823 -0.394 0.000 1.057 1134 V HN 1.046 nan 8.190 nan 0.000 0.436 1135 E N 0.523 120.569 120.200 -0.256 0.000 2.256 1135 E HA 0.586 4.936 4.350 -0.000 0.000 0.267 1135 E C -1.944 174.469 176.600 -0.312 0.000 0.892 1135 E CA -0.589 55.707 56.400 -0.174 0.000 0.775 1135 E CB 2.715 32.368 29.700 -0.077 0.000 1.207 1135 E HN 0.729 nan 8.360 nan 0.000 0.420 1136 Y N 0.837 121.083 120.300 -0.091 0.000 2.419 1136 Y HA 0.303 4.853 4.550 -0.000 0.000 0.328 1136 Y C 0.190 176.050 175.900 -0.067 0.000 1.162 1136 Y CA -0.502 57.544 58.100 -0.089 0.000 1.174 1136 Y CB 1.675 40.082 38.460 -0.088 0.000 1.228 1136 Y HN 0.370 nan 8.280 nan 0.000 0.473 1137 Q N 1.384 121.238 119.800 0.090 0.000 2.347 1137 Q HA 0.553 4.893 4.340 -0.000 0.000 0.271 1137 Q C -1.636 174.383 176.000 0.031 0.000 1.064 1137 Q CA -0.643 55.183 55.803 0.039 0.000 0.800 1137 Q CB 1.627 30.359 28.738 -0.010 0.000 1.304 1137 Q HN 0.863 nan 8.270 nan 0.000 0.438 1138 c N 2.253 120.865 118.600 0.021 0.000 2.362 1138 c HA 0.351 4.921 4.570 -0.000 0.000 0.363 1138 c C 0.424 174.493 174.090 -0.036 0.000 1.220 1138 c CA -0.571 55.750 56.329 -0.013 0.000 2.379 1138 c CB 1.091 43.628 42.510 0.046 0.000 2.351 1138 c HN 0.845 nan 8.230 nan 0.000 0.582 1139 Q N 1.265 120.983 119.800 -0.136 0.000 2.584 1139 Q HA 0.029 4.369 4.340 -0.000 0.000 0.235 1139 Q C 0.493 176.530 176.000 0.062 0.000 1.079 1139 Q CA 0.147 55.886 55.803 -0.106 0.000 0.977 1139 Q CB 0.283 28.850 28.738 -0.285 0.000 1.293 1139 Q HN 0.672 nan 8.270 nan 0.000 0.553 1140 N N 1.222 119.953 118.700 0.052 0.000 2.357 1140 N HA -0.114 4.625 4.740 -0.000 0.000 0.257 1140 N C 0.297 175.855 175.510 0.081 0.000 1.250 1140 N CA 0.437 53.517 53.050 0.050 0.000 0.862 1140 N CB 0.232 38.720 38.487 0.002 0.000 1.066 1140 N HN 0.615 nan 8.380 nan 0.000 0.468 1141 L N 0.923 122.156 121.223 0.016 0.000 5.060 1141 L HA -0.323 4.017 4.340 -0.000 0.000 0.408 1141 L C -0.580 176.218 176.870 -0.119 0.000 0.917 1141 L CA 0.823 55.613 54.840 -0.083 0.000 1.627 1141 L CB -1.694 40.233 42.059 -0.220 0.000 1.732 1141 L HN 0.567 nan 8.230 nan 0.000 0.611 1142 Y N 0.637 120.887 120.300 -0.083 0.000 2.304 1142 Y HA 0.465 5.015 4.550 -0.000 0.000 0.327 1142 Y C 0.798 176.687 175.900 -0.020 0.000 1.209 1142 Y CA -0.056 58.014 58.100 -0.049 0.000 1.299 1142 Y CB 0.763 39.185 38.460 -0.063 0.000 1.249 1142 Y HN 0.001 nan 8.280 nan 0.000 0.519 1143 Q N 2.877 122.753 119.800 0.127 0.000 2.325 1143 Q HA 0.376 4.716 4.340 -0.000 0.000 0.262 1143 Q C -1.538 174.519 176.000 0.095 0.000 0.968 1143 Q CA -0.663 55.190 55.803 0.082 0.000 0.877 1143 Q CB 1.197 29.965 28.738 0.050 0.000 1.253 1143 Q HN 0.765 nan 8.270 nan 0.000 0.448 1144 L N 3.417 124.682 121.223 0.070 0.000 2.410 1144 L HA 0.295 4.635 4.340 -0.000 0.000 0.273 1144 L C -0.386 176.511 176.870 0.045 0.000 1.144 1144 L CA 0.316 55.187 54.840 0.052 0.000 0.863 1144 L CB 0.557 42.641 42.059 0.041 0.000 1.140 1144 L HN 0.745 nan 8.230 nan 0.000 0.463 1145 E N 4.628 124.848 120.200 0.034 0.000 2.165 1145 E HA 0.615 4.965 4.350 -0.000 0.000 0.266 1145 E C -0.160 176.441 176.600 0.002 0.000 0.889 1145 E CA 0.044 56.462 56.400 0.029 0.000 0.756 1145 E CB 1.108 30.833 29.700 0.042 0.000 1.131 1145 E HN 0.895 nan 8.360 nan 0.000 0.411 1146 G N 3.594 112.398 108.800 0.007 0.000 2.396 1146 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.254 1146 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.254 1146 G C -0.977 173.926 174.900 0.005 0.000 1.248 1146 G CA -0.744 44.354 45.100 -0.003 0.000 1.033 1146 G HN 0.556 nan 8.290 nan 0.000 0.502 1147 N N 0.801 119.505 118.700 0.007 0.000 2.430 1147 N HA 0.220 4.960 4.740 -0.000 0.000 0.265 1147 N C 1.471 177.005 175.510 0.041 0.000 1.100 1147 N CA 0.236 53.302 53.050 0.026 0.000 0.961 1147 N CB 1.427 39.936 38.487 0.036 0.000 1.075 1147 N HN 0.801 nan 8.380 nan 0.000 0.478 1148 K N 3.211 123.643 120.400 0.054 0.000 2.283 1148 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 1148 K C 0.411 177.088 176.600 0.130 0.000 1.048 1148 K CA 0.745 57.086 56.287 0.090 0.000 0.948 1148 K CB 0.328 32.865 32.500 0.061 0.000 0.742 1148 K HN 0.456 nan 8.250 nan 0.000 0.458 1149 R N 1.656 122.212 120.500 0.092 0.000 2.514 1149 R HA 0.328 4.668 4.340 -0.000 0.000 0.301 1149 R C -0.515 175.852 176.300 0.110 0.000 0.962 1149 R CA -0.750 55.401 56.100 0.085 0.000 0.882 1149 R CB 0.909 31.243 30.300 0.057 0.000 1.143 1149 R HN 0.272 nan 8.270 nan 0.000 0.452 1150 I N -0.231 120.413 120.570 0.123 0.000 2.750 1150 I HA 0.599 4.769 4.170 -0.000 0.000 0.308 1150 I C -0.906 175.398 176.117 0.312 0.000 1.016 1150 I CA -0.772 60.642 61.300 0.189 0.000 1.098 1150 I CB 2.543 40.646 38.000 0.173 0.000 1.279 1150 I HN 0.405 nan 8.210 nan 0.000 0.454 1151 T N 3.388 118.161 114.554 0.366 0.000 2.861 1151 T HA 0.246 4.596 4.350 -0.000 0.000 0.287 1151 T C -0.867 173.900 174.700 0.112 0.000 1.003 1151 T CA -0.363 61.897 62.100 0.267 0.000 0.977 1151 T CB 1.337 70.275 68.868 0.117 0.000 0.996 1151 T HN 0.821 nan 8.240 nan 0.000 0.448 1152 c N 5.318 123.756 118.600 -0.271 0.000 2.464 1152 c HA 0.595 5.165 4.570 -0.000 0.000 0.370 1152 c C 0.033 173.941 174.090 -0.305 0.000 1.267 1152 c CA -0.379 55.536 56.329 -0.689 0.000 1.781 1152 c CB -1.565 40.343 42.510 -1.003 0.000 2.431 1152 c HN 0.789 nan 8.230 nan 0.000 0.556 1153 R N 5.163 125.525 120.500 -0.230 0.000 2.514 1153 R HA 0.298 4.638 4.340 -0.000 0.000 0.296 1153 R C -0.198 176.034 176.300 -0.114 0.000 1.012 1153 R CA -0.533 55.490 56.100 -0.127 0.000 0.897 1153 R CB 1.061 31.322 30.300 -0.064 0.000 1.184 1153 R HN 0.845 nan 8.270 nan 0.000 0.440 1154 N N 1.339 119.982 118.700 -0.096 0.000 2.735 1154 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 1154 N C 0.613 176.070 175.510 -0.089 0.000 1.083 1154 N CA 1.648 54.653 53.050 -0.074 0.000 0.703 1154 N CB -0.986 37.472 38.487 -0.049 0.000 1.005 1154 N HN 1.129 nan 8.380 nan 0.000 0.550 1155 G N -2.202 106.517 108.800 -0.135 0.000 2.143 1155 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.249 1155 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.249 1155 G C -0.411 174.393 174.900 -0.160 0.000 0.981 1155 G CA 0.529 45.545 45.100 -0.139 0.000 0.665 1155 G HN 0.461 nan 8.290 nan 0.000 0.528 1156 Q N -1.474 118.208 119.800 -0.197 0.000 2.389 1156 Q HA 0.489 4.829 4.340 -0.000 0.000 0.277 1156 Q C -0.730 175.151 176.000 -0.200 0.000 1.082 1156 Q CA -0.790 54.926 55.803 -0.145 0.000 0.810 1156 Q CB 1.365 30.082 28.738 -0.035 0.000 1.374 1156 Q HN 0.339 nan 8.270 nan 0.000 0.422 1157 W N 1.653 122.946 121.300 -0.011 0.000 2.261 1157 W HA 0.243 4.903 4.660 0.000 0.000 0.323 1157 W C 1.153 177.667 176.519 -0.008 0.000 1.243 1157 W CA -0.118 57.215 57.345 -0.020 0.000 1.210 1157 W CB 0.896 30.340 29.460 -0.026 0.000 1.149 1157 W HN 0.541 nan 8.180 nan 0.000 0.562 1158 S N 1.103 116.976 115.700 0.287 0.000 2.587 1158 S HA 0.009 4.479 4.470 -0.000 0.000 0.260 1158 S C 0.060 174.749 174.600 0.149 0.000 1.353 1158 S CA -0.733 57.568 58.200 0.169 0.000 0.995 1158 S CB 0.731 64.013 63.200 0.137 0.000 0.912 1158 S HN 0.589 nan 8.310 nan 0.000 0.568 1159 E N 2.010 122.257 120.200 0.078 0.000 2.366 1159 E HA 0.181 4.531 4.350 -0.000 0.000 0.266 1159 E C -2.069 174.524 176.600 -0.012 0.000 1.015 1159 E CA -1.798 54.622 56.400 0.032 0.000 0.906 1159 E CB 0.303 30.011 29.700 0.013 0.000 0.979 1159 E HN 0.456 nan 8.360 nan 0.000 0.443 1160 P HA 0.189 nan 4.420 nan 0.000 0.274 1160 P C -2.543 174.607 177.300 -0.250 0.000 1.231 1160 P CA -1.312 61.645 63.100 -0.238 0.000 0.790 1160 P CB 0.538 32.033 31.700 -0.341 0.000 0.951 1161 P HA 0.199 nan 4.420 nan 0.000 0.277 1161 P C -0.617 176.553 177.300 -0.216 0.000 1.276 1161 P CA -0.155 62.819 63.100 -0.210 0.000 0.788 1161 P CB 0.704 32.303 31.700 -0.169 0.000 1.114 1162 K N -1.376 118.960 120.400 -0.107 0.000 2.400 1162 K HA 0.626 4.946 4.320 -0.000 0.000 0.246 1162 K C -1.518 175.086 176.600 0.007 0.000 0.995 1162 K CA -0.836 55.416 56.287 -0.060 0.000 0.840 1162 K CB 1.080 33.569 32.500 -0.019 0.000 1.293 1162 K HN 0.283 nan 8.250 nan 0.000 0.445 1163 c N 2.777 121.414 118.600 0.063 0.000 2.264 1163 c HA 0.386 4.956 4.570 -0.000 0.000 0.322 1163 c C 0.047 174.327 174.090 0.316 0.000 1.210 1163 c CA -0.906 55.512 56.329 0.149 0.000 1.539 1163 c CB -0.971 41.584 42.510 0.074 0.000 2.167 1163 c HN 0.604 nan 8.230 nan 0.000 0.463 1164 L N 4.540 125.917 121.223 0.256 0.000 2.410 1164 L HA 0.209 4.549 4.340 -0.000 0.000 0.273 1164 L C 0.344 177.390 176.870 0.295 0.000 1.152 1164 L CA 0.005 55.001 54.840 0.260 0.000 0.855 1164 L CB 0.136 42.285 42.059 0.150 0.000 1.129 1164 L HN 0.631 nan 8.230 nan 0.000 0.463 1165 H N 3.242 122.322 119.070 0.016 0.000 2.790 1165 H HA 0.188 4.744 4.556 -0.000 0.000 0.358 1165 H C -2.025 173.120 175.328 -0.304 0.000 1.103 1165 H CA -1.967 53.947 56.048 -0.222 0.000 1.426 1165 H CB -0.002 29.721 29.762 -0.064 0.000 1.424 1165 H HN 0.374 nan 8.280 nan 0.000 0.599 1166 P HA 0.173 nan 4.420 nan 0.000 0.279 1166 P C -0.590 176.664 177.300 -0.076 0.000 1.276 1166 P CA -0.447 62.502 63.100 -0.253 0.000 0.801 1166 P CB 1.082 32.545 31.700 -0.395 0.000 1.127 1167 c N -0.263 118.345 118.600 0.014 0.000 2.417 1167 c HA 0.421 4.991 4.570 -0.000 0.000 0.324 1167 c C 0.532 174.726 174.090 0.174 0.000 1.240 1167 c CA -0.678 55.693 56.329 0.071 0.000 1.632 1167 c CB 1.308 43.813 42.510 -0.009 0.000 2.241 1167 c HN 0.355 nan 8.230 nan 0.000 0.499 1168 V N 4.375 124.382 119.914 0.155 0.000 2.614 1168 V HA 0.350 4.470 4.120 -0.000 0.000 0.291 1168 V C -0.073 176.024 176.094 0.006 0.000 1.049 1168 V CA 0.057 62.351 62.300 -0.011 0.000 1.038 1168 V CB 0.852 32.672 31.823 -0.004 0.000 0.980 1168 V HN 0.724 nan 8.190 nan 0.000 0.481 1169 I N 6.328 126.857 120.570 -0.069 0.000 2.287 1169 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 1169 I C 0.528 176.689 176.117 0.072 0.000 1.069 1169 I CA 0.321 61.674 61.300 0.089 0.000 1.237 1169 I CB 1.269 39.298 38.000 0.047 0.000 1.418 1169 I HN 0.597 nan 8.210 nan 0.000 0.481 1170 S N 6.304 122.081 115.700 0.129 0.000 2.448 1170 S HA 0.223 4.693 4.470 -0.000 0.000 0.279 1170 S C 1.437 175.976 174.600 -0.101 0.000 1.195 1170 S CA -0.774 57.398 58.200 -0.048 0.000 1.051 1170 S CB 0.452 63.566 63.200 -0.143 0.000 0.948 1170 S HN 0.483 nan 8.310 nan 0.000 0.493 1171 R N 3.915 124.363 120.500 -0.086 0.000 2.189 1171 R HA -0.002 4.338 4.340 -0.000 0.000 0.223 1171 R C 1.344 177.555 176.300 -0.148 0.000 1.092 1171 R CA 1.054 57.102 56.100 -0.086 0.000 0.989 1171 R CB -0.745 29.519 30.300 -0.060 0.000 0.876 1171 R HN 0.646 nan 8.270 nan 0.000 0.457 1172 E N 0.785 120.879 120.200 -0.177 0.000 2.072 1172 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 1172 E C 2.032 178.438 176.600 -0.323 0.000 0.982 1172 E CA 0.657 56.935 56.400 -0.202 0.000 0.803 1172 E CB -0.171 29.428 29.700 -0.168 0.000 0.755 1172 E HN 0.233 nan 8.360 nan 0.000 0.453 1173 I N 0.225 120.514 120.570 -0.468 0.000 2.252 1173 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 1173 I C 2.198 177.834 176.117 -0.800 0.000 1.102 1173 I CA 1.046 61.855 61.300 -0.819 0.000 1.385 1173 I CB -0.274 37.025 38.000 -1.168 0.000 1.064 1173 I HN 0.157 nan 8.210 nan 0.000 0.414 1174 M N -0.027 119.254 119.600 -0.532 0.000 2.108 1174 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 1174 M C 2.228 178.392 176.300 -0.227 0.000 1.066 1174 M CA 1.617 56.722 55.300 -0.326 0.000 1.107 1174 M CB -0.366 32.160 32.600 -0.124 0.000 1.356 1174 M HN 0.144 nan 8.290 nan 0.000 0.406 1175 E N 0.430 120.504 120.200 -0.210 0.000 2.072 1175 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 1175 E C 1.678 178.188 176.600 -0.151 0.000 0.985 1175 E CA 1.083 57.389 56.400 -0.157 0.000 0.801 1175 E CB -0.499 29.125 29.700 -0.128 0.000 0.750 1175 E HN 0.506 nan 8.360 nan 0.000 0.452 1176 N N 0.148 118.734 118.700 -0.190 0.000 2.223 1176 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 1176 N C 1.355 176.922 175.510 0.095 0.000 1.016 1176 N CA 0.844 53.835 53.050 -0.100 0.000 0.863 1176 N CB -0.249 38.127 38.487 -0.185 0.000 0.983 1176 N HN 0.236 nan 8.380 nan 0.000 0.429 1177 Y N 0.729 120.910 120.300 -0.199 0.000 2.466 1177 Y HA 0.195 4.745 4.550 0.000 0.000 0.272 1177 Y C 0.331 176.110 175.900 -0.202 0.000 1.169 1177 Y CA -0.552 57.438 58.100 -0.183 0.000 1.285 1177 Y CB -0.553 37.778 38.460 -0.215 0.000 1.078 1177 Y HN 0.015 nan 8.280 nan 0.000 0.523 1178 N N 0.644 119.274 118.700 -0.116 0.000 2.754 1178 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 1178 N C -0.326 175.065 175.510 -0.198 0.000 1.093 1178 N CA 1.165 54.023 53.050 -0.320 0.000 0.699 1178 N CB -1.989 36.117 38.487 -0.636 0.000 1.016 1178 N HN 0.530 nan 8.380 nan 0.000 0.552 1179 I N -4.171 116.333 120.570 -0.111 0.000 2.957 1179 I HA 0.950 5.119 4.170 -0.000 0.000 0.310 1179 I C -0.114 176.020 176.117 0.029 0.000 1.063 1179 I CA -1.128 60.151 61.300 -0.034 0.000 1.033 1179 I CB 2.474 40.415 38.000 -0.098 0.000 1.230 1179 I HN 0.007 nan 8.210 nan 0.000 0.447 1180 A N 4.021 126.928 122.820 0.145 0.000 2.569 1180 A HA 0.808 5.128 4.320 -0.000 0.000 0.290 1180 A C -1.242 176.495 177.584 0.256 0.000 1.136 1180 A CA -0.789 51.344 52.037 0.159 0.000 0.710 1180 A CB 1.765 20.812 19.000 0.077 0.000 1.303 1180 A HN 0.758 nan 8.150 nan 0.000 0.413 1181 L N 1.224 122.544 121.223 0.162 0.000 2.360 1181 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 1181 L C 0.742 177.625 176.870 0.021 0.000 1.057 1181 L CA -0.786 54.089 54.840 0.058 0.000 0.803 1181 L CB 1.388 43.445 42.059 -0.003 0.000 1.207 1181 L HN 0.875 nan 8.230 nan 0.000 0.445 1187 Q N 2.914 122.703 119.800 -0.018 0.000 2.314 1187 Q HA 0.129 4.469 4.340 -0.000 0.000 0.258 1187 Q C -0.630 175.350 176.000 -0.034 0.000 0.954 1187 Q CA -0.300 55.488 55.803 -0.025 0.000 0.890 1187 Q CB 0.756 29.479 28.738 -0.025 0.000 1.210 1187 Q HN 0.173 nan 8.270 nan 0.000 0.410 1188 K N 5.070 125.443 120.400 -0.046 0.000 2.310 1188 K HA 0.123 4.443 4.320 -0.000 0.000 0.290 1188 K C 0.381 176.928 176.600 -0.088 0.000 1.077 1188 K CA 0.200 56.452 56.287 -0.059 0.000 0.922 1188 K CB 0.529 32.982 32.500 -0.079 0.000 1.057 1188 K HN 0.699 nan 8.250 nan 0.000 0.479 1189 L N 2.557 123.712 121.223 -0.113 0.000 2.388 1189 L HA 0.169 4.509 4.340 -0.000 0.000 0.209 1189 L C -0.009 176.551 176.870 -0.518 0.000 1.061 1189 L CA 0.383 55.044 54.840 -0.298 0.000 0.834 1189 L CB 0.189 42.080 42.059 -0.281 0.000 1.029 1189 L HN 0.467 nan 8.230 nan 0.000 0.473 1190 Y N -1.154 119.122 120.300 -0.040 0.000 2.492 1190 Y HA 0.400 4.950 4.550 -0.000 0.000 0.346 1190 Y C -0.328 175.520 175.900 -0.087 0.000 0.997 1190 Y CA -0.808 57.256 58.100 -0.061 0.000 1.025 1190 Y CB 2.232 40.652 38.460 -0.067 0.000 1.263 1190 Y HN -0.275 nan 8.280 nan 0.000 0.454 1191 S N 3.048 118.792 115.700 0.073 0.000 2.473 1191 S HA 0.509 4.979 4.470 -0.000 0.000 0.307 1191 S C -0.573 173.984 174.600 -0.072 0.000 1.094 1191 S CA -1.135 57.041 58.200 -0.040 0.000 1.070 1191 S CB 1.038 64.171 63.200 -0.112 0.000 1.019 1191 S HN 0.633 nan 8.310 nan 0.000 0.480 1192 R N 0.974 121.411 120.500 -0.105 0.000 2.637 1192 R HA 0.390 4.729 4.340 -0.000 0.000 0.269 1192 R C -0.419 175.769 176.300 -0.187 0.000 1.089 1192 R CA -0.571 55.447 56.100 -0.137 0.000 1.177 1192 R CB -0.258 29.975 30.300 -0.111 0.000 1.091 1192 R HN 0.358 nan 8.270 nan 0.000 0.540 1193 T N 0.870 115.324 114.554 -0.167 0.000 2.905 1193 T HA 0.190 4.540 4.350 -0.000 0.000 0.299 1193 T C 1.246 175.744 174.700 -0.336 0.000 1.024 1193 T CA 1.619 63.593 62.100 -0.210 0.000 1.151 1193 T CB 0.443 69.293 68.868 -0.029 0.000 0.987 1193 T HN 0.860 nan 8.240 nan 0.000 0.535 1194 G N 2.883 111.216 108.800 -0.778 0.000 2.199 1194 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 1194 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 1194 G C 0.004 174.599 174.900 -0.507 0.000 0.982 1194 G CA 0.322 44.929 45.100 -0.822 0.000 0.632 1194 G HN 0.817 nan 8.290 nan 0.000 0.529 1195 E N 0.807 120.760 120.200 -0.412 0.000 2.231 1195 E HA 0.642 4.992 4.350 -0.000 0.000 0.277 1195 E C -0.232 176.204 176.600 -0.274 0.000 0.999 1195 E CA -0.328 55.913 56.400 -0.265 0.000 0.827 1195 E CB 0.873 30.460 29.700 -0.188 0.000 1.101 1195 E HN 0.114 nan 8.360 nan 0.000 0.393 1196 S N 2.231 117.812 115.700 -0.197 0.000 2.549 1196 S HA 0.455 4.925 4.470 -0.000 0.000 0.297 1196 S C -0.986 173.507 174.600 -0.178 0.000 1.115 1196 S CA -0.732 57.364 58.200 -0.172 0.000 1.059 1196 S CB 1.829 64.964 63.200 -0.108 0.000 1.046 1196 S HN 0.434 nan 8.310 nan 0.000 0.506 1197 V N 1.997 121.779 119.914 -0.221 0.000 2.960 1197 V HA 0.549 4.669 4.120 -0.000 0.000 0.315 1197 V C -1.239 174.643 176.094 -0.353 0.000 1.087 1197 V CA -0.661 61.445 62.300 -0.323 0.000 0.982 1197 V CB 2.034 33.575 31.823 -0.470 0.000 1.039 1197 V HN 0.898 nan 8.190 nan 0.000 0.437 1198 E N 4.455 124.436 120.200 -0.364 0.000 2.145 1198 E HA 0.357 4.707 4.350 -0.000 0.000 0.262 1198 E C -1.538 174.898 176.600 -0.273 0.000 0.883 1198 E CA -0.188 56.076 56.400 -0.226 0.000 0.748 1198 E CB 1.674 31.310 29.700 -0.107 0.000 1.140 1198 E HN 0.515 nan 8.360 nan 0.000 0.417 1199 F N 1.421 121.387 119.950 0.026 0.000 2.380 1199 F HA 0.324 4.851 4.527 -0.000 0.000 0.321 1199 F C 0.681 176.505 175.800 0.040 0.000 1.103 1199 F CA -0.789 57.235 58.000 0.040 0.000 1.067 1199 F CB 1.051 40.093 39.000 0.069 0.000 1.265 1199 F HN 0.133 nan 8.300 nan 0.000 0.517 1200 V N -1.532 118.538 119.914 0.260 0.000 2.876 1200 V HA 0.524 4.644 4.120 -0.000 0.000 0.312 1200 V C -0.575 175.601 176.094 0.136 0.000 1.085 1200 V CA -1.516 60.878 62.300 0.157 0.000 0.945 1200 V CB 0.888 32.772 31.823 0.101 0.000 1.017 1200 V HN 0.842 nan 8.190 nan 0.000 0.428 1201 c N 3.583 122.249 118.600 0.109 0.000 2.657 1201 c HA 0.229 4.799 4.570 -0.000 0.000 0.420 1201 c C 1.175 175.313 174.090 0.079 0.000 1.323 1201 c CA -0.214 56.169 56.329 0.091 0.000 1.894 1201 c CB -0.861 41.722 42.510 0.122 0.000 2.681 1201 c HN 0.970 nan 8.230 nan 0.000 0.613 1202 K N 1.631 122.044 120.400 0.022 0.000 2.440 1202 K HA 0.047 4.367 4.320 -0.000 0.000 0.270 1202 K C 0.639 177.333 176.600 0.157 0.000 0.980 1202 K CA 0.065 56.367 56.287 0.025 0.000 0.953 1202 K CB 0.368 32.788 32.500 -0.135 0.000 0.925 1202 K HN 0.626 nan 8.250 nan 0.000 0.497 1203 R N 0.583 121.166 120.500 0.138 0.000 2.504 1203 R HA -0.110 4.230 4.340 -0.000 0.000 0.291 1203 R C 0.674 177.113 176.300 0.232 0.000 0.974 1203 R CA 1.427 57.614 56.100 0.146 0.000 1.077 1203 R CB -0.319 30.038 30.300 0.096 0.000 0.926 1203 R HN 0.914 nan 8.270 nan 0.000 0.407 1204 G N 2.566 111.458 108.800 0.153 0.000 2.194 1204 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.236 1204 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.236 1204 G C -0.772 174.062 174.900 -0.109 0.000 0.987 1204 G CA 0.068 45.184 45.100 0.027 0.000 0.635 1204 G HN 0.574 nan 8.290 nan 0.000 0.520 1205 Y N 0.366 120.674 120.300 0.014 0.000 2.587 1205 Y HA 0.821 5.371 4.550 -0.000 0.000 0.337 1205 Y C 0.726 176.635 175.900 0.015 0.000 1.065 1205 Y CA -0.801 57.306 58.100 0.013 0.000 1.126 1205 Y CB 1.460 39.929 38.460 0.014 0.000 1.279 1205 Y HN 0.484 nan 8.280 nan 0.000 0.489 1206 R N 0.300 120.897 120.500 0.163 0.000 2.774 1206 R HA 0.638 4.978 4.340 -0.000 0.000 0.272 1206 R C -1.829 174.522 176.300 0.085 0.000 1.000 1206 R CA -1.049 55.108 56.100 0.096 0.000 0.906 1206 R CB 1.130 31.459 30.300 0.048 0.000 1.227 1206 R HN 0.615 nan 8.270 nan 0.000 0.468 1207 L N 2.767 124.028 121.223 0.064 0.000 2.640 1207 L HA -0.019 4.321 4.340 -0.000 0.000 0.280 1207 L C 0.578 177.465 176.870 0.029 0.000 1.229 1207 L CA 0.291 55.159 54.840 0.046 0.000 0.919 1207 L CB 0.392 42.477 42.059 0.043 0.000 1.168 1207 L HN 0.899 nan 8.230 nan 0.000 0.496 1208 S N 1.157 116.865 115.700 0.013 0.000 2.585 1208 S HA 0.066 4.536 4.470 -0.000 0.000 0.273 1208 S C 1.339 175.937 174.600 -0.003 0.000 1.339 1208 S CA -0.330 57.869 58.200 -0.001 0.000 1.028 1208 S CB 1.450 64.634 63.200 -0.027 0.000 0.906 1208 S HN 0.749 nan 8.310 nan 0.000 0.528 1209 S N 2.189 117.886 115.700 -0.005 0.000 2.381 1209 S HA -0.228 4.242 4.470 -0.000 0.000 0.230 1209 S C 1.257 175.855 174.600 -0.004 0.000 1.052 1209 S CA 1.182 59.379 58.200 -0.004 0.000 1.068 1209 S CB -0.622 62.574 63.200 -0.005 0.000 0.918 1209 S HN 0.834 nan 8.310 nan 0.000 0.448 1210 R N 1.074 121.570 120.500 -0.007 0.000 2.652 1210 R HA 0.366 4.706 4.340 -0.000 0.000 0.372 1210 R C 0.049 176.350 176.300 0.002 0.000 1.104 1210 R CA -0.049 56.048 56.100 -0.004 0.000 1.072 1210 R CB 0.595 30.892 30.300 -0.005 0.000 1.367 1210 R HN 0.389 nan 8.270 nan 0.000 0.577 1211 S N 0.599 116.301 115.700 0.003 0.000 2.568 1211 S HA -0.074 4.396 4.470 -0.000 0.000 0.282 1211 S C 0.219 174.859 174.600 0.067 0.000 1.338 1211 S CA -0.295 57.919 58.200 0.023 0.000 1.045 1211 S CB 0.392 63.601 63.200 0.015 0.000 0.873 1211 S HN 0.451 nan 8.310 nan 0.000 0.516 1212 H N 2.046 121.122 119.070 0.009 0.000 2.913 1212 H HA 0.173 4.729 4.556 -0.000 0.000 0.365 1212 H C 0.918 176.275 175.328 0.049 0.000 1.155 1212 H CA 1.127 57.197 56.048 0.037 0.000 1.417 1212 H CB 0.430 30.226 29.762 0.056 0.000 1.386 1212 H HN 0.822 nan 8.280 nan 0.000 0.614 1213 T N 1.930 116.458 114.554 -0.043 0.000 2.903 1213 T HA 0.006 4.356 4.350 -0.000 0.000 0.314 1213 T C 1.858 176.721 174.700 0.270 0.000 1.078 1213 T CA -0.319 61.834 62.100 0.089 0.000 1.114 1213 T CB 0.525 69.397 68.868 0.007 0.000 0.987 1213 T HN 0.596 nan 8.240 nan 0.000 0.548 1214 L N -0.096 121.246 121.223 0.197 0.000 2.042 1214 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 1214 L C 2.064 179.094 176.870 0.268 0.000 1.076 1214 L CA 1.264 56.254 54.840 0.250 0.000 0.749 1214 L CB -0.348 41.819 42.059 0.181 0.000 0.893 1214 L HN 0.676 nan 8.230 nan 0.000 0.432 1215 R N 0.210 120.812 120.500 0.170 0.000 2.347 1215 R HA 0.175 4.515 4.340 -0.000 0.000 0.304 1215 R C -0.580 175.827 176.300 0.177 0.000 1.072 1215 R CA 0.269 56.433 56.100 0.108 0.000 0.980 1215 R CB 0.813 31.149 30.300 0.059 0.000 0.986 1215 R HN -0.123 nan 8.270 nan 0.000 0.448 1216 T N 2.404 117.024 114.554 0.110 0.000 2.993 1216 T HA 0.310 4.660 4.350 -0.000 0.000 0.312 1216 T C -1.213 173.475 174.700 -0.021 0.000 1.115 1216 T CA -0.481 61.703 62.100 0.141 0.000 1.027 1216 T CB 1.584 70.489 68.868 0.063 0.000 1.116 1216 T HN 0.586 nan 8.240 nan 0.000 0.464 1217 T N 2.932 117.479 114.554 -0.011 0.000 2.824 1217 T HA 0.392 4.742 4.350 -0.000 0.000 0.280 1217 T C 0.125 174.590 174.700 -0.392 0.000 0.995 1217 T CA -0.449 61.505 62.100 -0.244 0.000 1.009 1217 T CB 0.806 69.511 68.868 -0.271 0.000 0.955 1217 T HN 0.884 nan 8.240 nan 0.000 0.452 1218 c N 4.968 123.280 118.600 -0.479 0.000 2.627 1218 c HA 0.449 5.019 4.570 -0.000 0.000 0.404 1218 c C -0.697 173.020 174.090 -0.620 0.000 1.340 1218 c CA -0.868 55.221 56.329 -0.399 0.000 1.758 1218 c CB -1.527 40.818 42.510 -0.276 0.000 2.501 1218 c HN 0.897 nan 8.230 nan 0.000 0.588 1219 W N 6.111 127.399 121.300 -0.020 0.000 2.463 1219 W HA 0.349 5.009 4.660 0.000 0.000 0.316 1219 W C 0.281 176.786 176.519 -0.023 0.000 1.004 1219 W CA -0.514 56.822 57.345 -0.015 0.000 1.309 1219 W CB 0.583 30.038 29.460 -0.007 0.000 1.288 1219 W HN 0.873 nan 8.180 nan 0.000 0.423 1220 D N 2.519 123.024 120.400 0.175 0.000 2.697 1220 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 1220 D C 1.181 177.497 176.300 0.026 0.000 1.167 1220 D CA 2.431 56.481 54.000 0.085 0.000 0.656 1220 D CB -0.888 39.948 40.800 0.060 0.000 1.025 1220 D HN 0.878 nan 8.370 nan 0.000 0.419 1221 G N -0.366 108.469 108.800 0.058 0.000 2.225 1221 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 1221 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 1221 G C 0.308 175.244 174.900 0.059 0.000 0.988 1221 G CA 0.560 45.706 45.100 0.076 0.000 0.625 1221 G HN 0.544 nan 8.290 nan 0.000 0.527 1222 K N 0.521 120.958 120.400 0.062 0.000 2.265 1222 K HA 0.743 5.063 4.320 -0.000 0.000 0.267 1222 K C -0.483 176.140 176.600 0.038 0.000 0.994 1222 K CA -0.518 55.810 56.287 0.068 0.000 0.860 1222 K CB 1.537 34.094 32.500 0.096 0.000 1.099 1222 K HN 0.171 nan 8.250 nan 0.000 0.448 1223 L N 3.156 124.368 121.223 -0.017 0.000 2.404 1223 L HA 0.422 4.762 4.340 -0.000 0.000 0.272 1223 L C -0.945 175.803 176.870 -0.203 0.000 0.980 1223 L CA -0.296 54.455 54.840 -0.147 0.000 0.836 1223 L CB 1.564 43.481 42.059 -0.237 0.000 1.238 1223 L HN 0.731 nan 8.230 nan 0.000 0.408 1224 E N 4.795 124.839 120.200 -0.261 0.000 2.200 1224 E HA 0.279 4.629 4.350 -0.000 0.000 0.283 1224 E C -1.442 174.905 176.600 -0.421 0.000 1.015 1224 E CA -0.467 55.767 56.400 -0.276 0.000 0.819 1224 E CB 1.295 30.786 29.700 -0.349 0.000 1.081 1224 E HN 0.381 nan 8.360 nan 0.000 0.397 1225 Y N 3.130 123.367 120.300 -0.104 0.000 2.310 1225 Y HA 0.217 4.766 4.550 -0.000 0.000 0.326 1225 Y C -1.723 174.147 175.900 -0.050 0.000 1.151 1225 Y CA -2.356 55.692 58.100 -0.087 0.000 1.195 1225 Y CB 0.507 38.964 38.460 -0.005 0.000 1.210 1225 Y HN 0.408 nan 8.280 nan 0.000 0.483 1226 P HA 0.162 nan 4.420 nan 0.000 0.276 1226 P C -0.807 176.480 177.300 -0.021 0.000 1.244 1226 P CA -0.427 62.722 63.100 0.081 0.000 0.801 1226 P CB 1.185 32.961 31.700 0.127 0.000 1.006 1227 T N -1.306 113.181 114.554 -0.110 0.000 2.848 1227 T HA 0.538 4.888 4.350 -0.000 0.000 0.285 1227 T C -0.608 174.045 174.700 -0.079 0.000 0.995 1227 T CA -0.554 61.409 62.100 -0.228 0.000 0.970 1227 T CB 0.074 68.648 68.868 -0.490 0.000 0.976 1227 T HN 0.402 nan 8.240 nan 0.000 0.441 1228 c N 2.412 120.996 118.600 -0.027 0.000 2.493 1228 c HA 1.025 5.595 4.570 -0.000 0.000 0.326 1228 c C 0.777 174.957 174.090 0.150 0.000 1.200 1228 c CA -0.328 56.039 56.329 0.064 0.000 1.739 1228 c CB 0.684 43.249 42.510 0.092 0.000 2.300 1228 c HN 1.291 nan 8.230 nan 0.000 0.500 1229 A N 2.202 125.146 122.820 0.207 0.000 2.475 1229 A HA 0.999 5.319 4.320 -0.000 0.000 0.281 1229 A C -0.493 177.167 177.584 0.126 0.000 1.263 1229 A CA -0.107 52.068 52.037 0.230 0.000 0.776 1229 A CB 1.037 20.086 19.000 0.081 0.000 1.347 1229 A HN 1.376 nan 8.150 nan 0.000 0.443 1230 K N 0.000 120.378 120.400 -0.036 0.000 2.780 1230 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1230 K CA 0.000 56.147 56.287 -0.234 0.000 0.838 1230 K CB 0.000 32.399 32.500 -0.168 0.000 1.064 1230 K HN 0.000 nan 8.250 nan 0.000 0.543