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 3kzj_1_A DATA FIRST_RESID 1106 DATA SEQUENCE TGKcGPPPPI DNGDITSFPL SVYAPASSVE YQcQNLYQLE GNKRITcRNG DATA SEQUENCE QWSEPPKcLH PcVISREIME NYNIALRWTA KQKLYSRTGE SVEFVcKAGY DATA SEQUENCE RLSSRSHTLR TTcWDGKLEY PTcAK 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 1106 T HA 0.000 nan 4.350 nan 0.000 0.228 1106 T C 0.000 174.678 174.700 -0.037 0.000 1.109 1106 T CA 0.000 62.085 62.100 -0.026 0.000 1.349 1106 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 1107 G N 2.008 110.780 108.800 -0.046 0.000 2.132 1107 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.234 1107 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.234 1107 G C -0.088 174.755 174.900 -0.097 0.000 0.989 1107 G CA 0.494 45.552 45.100 -0.069 0.000 0.676 1107 G HN 0.789 nan 8.290 nan 0.000 0.522 1108 K N -0.530 119.826 120.400 -0.073 0.000 2.319 1108 K HA 0.461 4.780 4.320 -0.001 0.000 0.265 1108 K C 0.561 177.092 176.600 -0.115 0.000 1.000 1108 K CA 0.189 56.429 56.287 -0.077 0.000 0.943 1108 K CB 0.646 33.129 32.500 -0.028 0.000 0.950 1108 K HN 0.242 nan 8.250 nan 0.000 0.485 1109 c N 1.082 119.588 118.600 -0.155 0.000 2.470 1109 c HA 0.570 5.139 4.570 -0.001 0.000 0.341 1109 c C 1.120 175.267 174.090 0.095 0.000 1.190 1109 c CA -0.827 55.372 56.329 -0.216 0.000 1.904 1109 c CB 1.165 43.157 42.510 -0.863 0.000 2.354 1109 c HN 0.972 nan 8.230 nan 0.000 0.509 1110 G N 1.083 109.989 108.800 0.177 0.000 2.509 1110 G HA2 0.559 4.518 3.960 -0.001 0.000 0.269 1110 G HA3 0.559 4.518 3.960 -0.001 0.000 0.269 1110 G C -2.887 172.320 174.900 0.511 0.000 1.416 1110 G CA -0.681 44.598 45.100 0.299 0.000 1.052 1110 G HN 0.527 nan 8.290 nan 0.000 0.542 1111 P HA 0.199 nan 4.420 nan 0.000 0.268 1111 P C -2.212 175.141 177.300 0.090 0.000 1.205 1111 P CA -0.758 62.510 63.100 0.281 0.000 0.771 1111 P CB 0.422 32.194 31.700 0.120 0.000 0.858 1112 P HA 0.170 nan 4.420 nan 0.000 0.272 1112 P C -2.427 174.685 177.300 -0.312 0.000 1.223 1112 P CA -1.505 61.154 63.100 -0.734 0.000 0.784 1112 P CB -0.781 30.245 31.700 -1.123 0.000 0.923 1113 P HA 0.284 nan 4.420 nan 0.000 0.276 1113 P C -2.546 174.755 177.300 0.002 0.000 1.230 1113 P CA -1.539 61.525 63.100 -0.061 0.000 0.776 1113 P CB -0.782 30.896 31.700 -0.037 0.000 0.888 1114 P HA 0.222 nan 4.420 nan 0.000 0.271 1114 P C -0.166 177.125 177.300 -0.016 0.000 1.218 1114 P CA 0.053 63.161 63.100 0.013 0.000 0.780 1114 P CB 0.334 32.024 31.700 -0.017 0.000 0.901 1115 I N -2.016 118.535 120.570 -0.030 0.000 2.740 1115 I HA 0.544 4.713 4.170 -0.001 0.000 0.303 1115 I C -0.614 175.438 176.117 -0.107 0.000 1.044 1115 I CA -1.216 60.009 61.300 -0.124 0.000 1.064 1115 I CB 1.902 39.729 38.000 -0.288 0.000 1.249 1115 I HN -0.016 nan 8.210 nan 0.000 0.433 1116 D N 4.184 124.518 120.400 -0.111 0.000 2.455 1116 D HA 0.053 4.692 4.640 -0.001 0.000 0.241 1116 D C 0.345 176.510 176.300 -0.225 0.000 1.138 1116 D CA 0.860 54.785 54.000 -0.125 0.000 0.877 1116 D CB 0.258 41.014 40.800 -0.073 0.000 1.187 1116 D HN 0.717 nan 8.370 nan 0.000 0.451 1117 N N 0.571 119.094 118.700 -0.294 0.000 2.741 1117 N HA -0.158 4.581 4.740 -0.001 0.000 0.251 1117 N C 0.251 175.534 175.510 -0.379 0.000 1.112 1117 N CA 1.371 54.103 53.050 -0.530 0.000 0.750 1117 N CB -1.096 36.712 38.487 -1.132 0.000 1.119 1117 N HN 0.586 nan 8.380 nan 0.000 0.561 1118 G N -0.950 107.734 108.800 -0.194 0.000 2.694 1118 G HA2 0.651 4.610 3.960 -0.001 0.000 0.290 1118 G HA3 0.651 4.610 3.960 -0.001 0.000 0.290 1118 G C -1.747 173.159 174.900 0.011 0.000 1.386 1118 G CA -0.498 44.557 45.100 -0.076 0.000 0.872 1118 G HN 0.047 nan 8.290 nan 0.000 0.475 1119 D N -0.966 119.477 120.400 0.072 0.000 2.753 1119 D HA 0.446 5.085 4.640 -0.001 0.000 0.224 1119 D C -0.479 175.796 176.300 -0.042 0.000 1.213 1119 D CA -0.477 53.537 54.000 0.023 0.000 0.833 1119 D CB 2.387 43.174 40.800 -0.022 0.000 1.607 1119 D HN 0.356 nan 8.370 nan 0.000 0.463 1120 I N 0.703 121.138 120.570 -0.225 0.000 2.720 1120 I HA 0.120 4.289 4.170 -0.001 0.000 0.287 1120 I C 1.800 177.794 176.117 -0.206 0.000 1.090 1120 I CA 0.165 61.209 61.300 -0.427 0.000 1.384 1120 I CB 1.013 38.679 38.000 -0.555 0.000 1.420 1120 I HN 0.584 nan 8.210 nan 0.000 0.575 1121 T N -0.701 113.744 114.554 -0.182 0.000 3.107 1121 T HA 0.199 4.548 4.350 -0.001 0.000 0.249 1121 T C 0.382 175.058 174.700 -0.040 0.000 1.096 1121 T CA 0.040 62.092 62.100 -0.080 0.000 1.012 1121 T CB -0.397 68.437 68.868 -0.058 0.000 0.977 1121 T HN 0.608 nan 8.240 nan 0.000 0.527 1122 S N 0.219 115.890 115.700 -0.048 0.000 2.667 1122 S HA 0.710 5.179 4.470 -0.001 0.000 0.292 1122 S C -0.997 173.648 174.600 0.074 0.000 1.126 1122 S CA -1.097 57.122 58.200 0.031 0.000 0.881 1122 S CB 1.056 64.279 63.200 0.038 0.000 1.132 1122 S HN 0.148 nan 8.310 nan 0.000 0.492 1123 F N 2.638 122.581 119.950 -0.013 0.000 2.467 1123 F HA 0.503 5.029 4.527 -0.001 0.000 0.362 1123 F C -2.374 173.441 175.800 0.025 0.000 1.090 1123 F CA -1.683 56.313 58.000 -0.006 0.000 1.202 1123 F CB 0.232 39.227 39.000 -0.009 0.000 1.113 1123 F HN 0.360 nan 8.300 nan 0.000 0.541 1124 P HA 0.195 nan 4.420 nan 0.000 0.268 1124 P C -0.876 176.275 177.300 -0.248 0.000 1.205 1124 P CA 0.100 63.023 63.100 -0.296 0.000 0.771 1124 P CB 0.581 32.062 31.700 -0.365 0.000 0.858 1125 L N 1.097 122.304 121.223 -0.026 0.000 2.313 1125 L HA 0.364 4.703 4.340 -0.001 0.000 0.268 1125 L C 1.638 178.479 176.870 -0.048 0.000 1.010 1125 L CA -0.491 54.256 54.840 -0.156 0.000 0.814 1125 L CB 1.475 43.241 42.059 -0.488 0.000 1.304 1125 L HN 0.355 nan 8.230 nan 0.000 0.441 1126 S N -0.046 115.622 115.700 -0.054 0.000 2.461 1126 S HA 0.036 4.505 4.470 -0.001 0.000 0.228 1126 S C 0.282 174.919 174.600 0.062 0.000 1.005 1126 S CA 0.134 58.347 58.200 0.022 0.000 0.942 1126 S CB 0.260 63.467 63.200 0.011 0.000 0.776 1126 S HN 0.369 nan 8.310 nan 0.000 0.514 1127 V N 0.220 120.116 119.914 -0.031 0.000 2.969 1127 V HA 0.637 4.756 4.120 -0.001 0.000 0.304 1127 V C -2.357 173.672 176.094 -0.108 0.000 1.192 1127 V CA -1.100 61.223 62.300 0.038 0.000 0.962 1127 V CB 2.105 33.932 31.823 0.006 0.000 1.045 1127 V HN 0.368 nan 8.190 nan 0.000 0.428 1128 Y N 3.505 123.823 120.300 0.029 0.000 2.425 1128 Y HA 0.803 5.352 4.550 -0.001 0.000 0.344 1128 Y C 0.561 176.418 175.900 -0.072 0.000 0.969 1128 Y CA -0.067 58.041 58.100 0.013 0.000 1.052 1128 Y CB 2.150 40.644 38.460 0.056 0.000 1.215 1128 Y HN 0.922 nan 8.280 nan 0.000 0.451 1129 A N 4.428 127.298 122.820 0.083 0.000 2.425 1129 A HA 0.481 4.800 4.320 -0.001 0.000 0.242 1129 A C -2.520 175.049 177.584 -0.026 0.000 1.077 1129 A CA -1.427 50.620 52.037 0.015 0.000 0.781 1129 A CB -0.407 18.602 19.000 0.015 0.000 1.020 1129 A HN 0.456 nan 8.150 nan 0.000 0.494 1130 P HA 0.228 nan 4.420 nan 0.000 0.265 1130 P C 0.614 177.885 177.300 -0.049 0.000 1.187 1130 P CA 1.740 64.788 63.100 -0.087 0.000 0.766 1130 P CB 0.770 32.430 31.700 -0.065 0.000 0.820 1131 A N 1.349 124.136 122.820 -0.056 0.000 3.553 1131 A HA -0.197 4.122 4.320 -0.001 0.000 0.261 1131 A C 0.930 178.532 177.584 0.030 0.000 1.096 1131 A CA 1.121 53.152 52.037 -0.010 0.000 1.308 1131 A CB -2.707 16.294 19.000 0.002 0.000 1.084 1131 A HN 0.497 nan 8.150 nan 0.000 0.914 1132 S N 0.682 116.406 115.700 0.041 0.000 2.573 1132 S HA 0.503 4.973 4.470 -0.001 0.000 0.277 1132 S C 0.520 175.246 174.600 0.209 0.000 1.346 1132 S CA 0.489 58.781 58.200 0.153 0.000 1.034 1132 S CB 0.891 64.263 63.200 0.287 0.000 0.879 1132 S HN 1.852 nan 8.310 nan 0.000 0.528 1133 S N 0.316 116.168 115.700 0.254 0.000 2.595 1133 S HA 0.830 5.299 4.470 -0.001 0.000 0.281 1133 S C -0.571 174.125 174.600 0.161 0.000 1.117 1133 S CA -0.839 57.519 58.200 0.265 0.000 0.873 1133 S CB 1.293 64.587 63.200 0.157 0.000 1.108 1133 S HN 0.892 nan 8.310 nan 0.000 0.477 1134 V N -1.502 118.413 119.914 0.001 0.000 3.158 1134 V HA 0.829 4.948 4.120 -0.001 0.000 0.311 1134 V C -1.148 174.835 176.094 -0.186 0.000 1.181 1134 V CA -0.955 61.249 62.300 -0.160 0.000 1.054 1134 V CB 1.588 33.177 31.823 -0.390 0.000 1.085 1134 V HN 1.051 nan 8.190 nan 0.000 0.446 1135 E N 0.040 120.102 120.200 -0.231 0.000 2.317 1135 E HA 0.574 4.923 4.350 -0.001 0.000 0.270 1135 E C -2.021 174.413 176.600 -0.276 0.000 0.885 1135 E CA -0.556 55.755 56.400 -0.149 0.000 0.760 1135 E CB 2.737 32.410 29.700 -0.046 0.000 1.227 1135 E HN 0.729 nan 8.360 nan 0.000 0.434 1136 Y N 1.016 121.268 120.300 -0.080 0.000 2.419 1136 Y HA 0.248 4.797 4.550 -0.001 0.000 0.328 1136 Y C 0.208 176.077 175.900 -0.052 0.000 1.162 1136 Y CA -0.588 57.464 58.100 -0.080 0.000 1.174 1136 Y CB 1.625 40.031 38.460 -0.091 0.000 1.228 1136 Y HN 0.366 nan 8.280 nan 0.000 0.473 1137 Q N 0.560 120.427 119.800 0.112 0.000 2.372 1137 Q HA 0.696 5.036 4.340 -0.001 0.000 0.273 1137 Q C -1.577 174.452 176.000 0.048 0.000 1.078 1137 Q CA -0.878 54.963 55.803 0.063 0.000 0.806 1137 Q CB 1.726 30.480 28.738 0.027 0.000 1.332 1137 Q HN 0.615 nan 8.270 nan 0.000 0.435 1138 c N 1.886 120.505 118.600 0.031 0.000 2.398 1138 c HA 0.319 4.888 4.570 -0.001 0.000 0.364 1138 c C 0.392 174.487 174.090 0.008 0.000 1.219 1138 c CA -0.400 55.930 56.329 0.001 0.000 2.312 1138 c CB 0.912 43.445 42.510 0.039 0.000 2.428 1138 c HN 0.875 nan 8.230 nan 0.000 0.564 1139 Q N 1.856 121.626 119.800 -0.051 0.000 2.492 1139 Q HA 0.034 4.373 4.340 -0.001 0.000 0.238 1139 Q C 1.597 177.674 176.000 0.128 0.000 1.045 1139 Q CA -0.012 55.788 55.803 -0.004 0.000 0.934 1139 Q CB 0.586 29.265 28.738 -0.099 0.000 1.276 1139 Q HN 0.818 nan 8.270 nan 0.000 0.521 1140 N N 1.435 120.192 118.700 0.095 0.000 2.060 1140 N HA -0.244 4.495 4.740 -0.001 0.000 0.195 1140 N C 0.964 176.525 175.510 0.084 0.000 1.028 1140 N CA 1.939 55.033 53.050 0.075 0.000 0.861 1140 N CB -0.315 38.192 38.487 0.034 0.000 1.029 1140 N HN 0.549 nan 8.380 nan 0.000 0.428 1141 L N -1.227 120.059 121.223 0.104 0.000 2.611 1141 L HA 0.236 4.575 4.340 -0.001 0.000 0.229 1141 L C -0.050 176.761 176.870 -0.099 0.000 1.137 1141 L CA -0.305 54.529 54.840 -0.010 0.000 0.901 1141 L CB -0.331 41.682 42.059 -0.077 0.000 1.098 1141 L HN -0.005 nan 8.230 nan 0.000 0.456 1142 Y N 0.269 120.550 120.300 -0.031 0.000 2.323 1142 Y HA 0.383 4.932 4.550 -0.001 0.000 0.331 1142 Y C 0.507 176.387 175.900 -0.032 0.000 1.092 1142 Y CA -0.663 57.408 58.100 -0.047 0.000 1.150 1142 Y CB 1.074 39.481 38.460 -0.088 0.000 1.200 1142 Y HN -0.036 nan 8.280 nan 0.000 0.472 1143 Q N 3.330 123.181 119.800 0.085 0.000 2.303 1143 Q HA 0.359 4.699 4.340 -0.001 0.000 0.257 1143 Q C -1.445 174.595 176.000 0.067 0.000 0.941 1143 Q CA -0.526 55.313 55.803 0.061 0.000 0.931 1143 Q CB 1.074 29.835 28.738 0.039 0.000 1.215 1143 Q HN 0.794 nan 8.270 nan 0.000 0.437 1144 L N 3.683 124.938 121.223 0.053 0.000 2.361 1144 L HA 0.283 4.622 4.340 -0.001 0.000 0.278 1144 L C -0.228 176.664 176.870 0.036 0.000 1.113 1144 L CA 0.098 54.960 54.840 0.036 0.000 0.849 1144 L CB 0.541 42.619 42.059 0.033 0.000 1.155 1144 L HN 0.724 nan 8.230 nan 0.000 0.452 1145 E N 5.109 125.325 120.200 0.028 0.000 2.146 1145 E HA 0.535 4.884 4.350 -0.001 0.000 0.282 1145 E C 0.226 176.835 176.600 0.015 0.000 0.989 1145 E CA 0.337 56.756 56.400 0.032 0.000 0.799 1145 E CB 0.913 30.637 29.700 0.041 0.000 1.088 1145 E HN 0.903 nan 8.360 nan 0.000 0.397 1146 G N 4.173 112.985 108.800 0.021 0.000 2.482 1146 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.214 1146 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.214 1146 G C -0.578 174.334 174.900 0.019 0.000 1.271 1146 G CA -0.313 44.796 45.100 0.016 0.000 0.944 1146 G HN 0.627 nan 8.290 nan 0.000 0.568 1147 N N 1.305 120.016 118.700 0.019 0.000 2.434 1147 N HA 0.280 5.019 4.740 -0.001 0.000 0.272 1147 N C 1.615 177.149 175.510 0.040 0.000 1.040 1147 N CA 0.235 53.304 53.050 0.031 0.000 0.956 1147 N CB 1.255 39.762 38.487 0.034 0.000 1.108 1147 N HN 0.816 nan 8.380 nan 0.000 0.481 1148 K N 2.447 122.880 120.400 0.054 0.000 2.365 1148 K HA -0.050 4.269 4.320 -0.001 0.000 0.199 1148 K C 0.610 177.292 176.600 0.135 0.000 1.045 1148 K CA 0.519 56.860 56.287 0.089 0.000 0.962 1148 K CB 0.506 33.051 32.500 0.075 0.000 0.759 1148 K HN 0.349 nan 8.250 nan 0.000 0.469 1149 R N 1.948 122.506 120.500 0.097 0.000 2.346 1149 R HA 0.329 4.669 4.340 -0.001 0.000 0.311 1149 R C -0.485 175.886 176.300 0.118 0.000 0.983 1149 R CA -0.721 55.435 56.100 0.093 0.000 0.880 1149 R CB 0.755 31.096 30.300 0.069 0.000 1.100 1149 R HN 0.319 nan 8.270 nan 0.000 0.453 1150 I N 0.007 120.654 120.570 0.129 0.000 2.562 1150 I HA 0.561 4.730 4.170 -0.001 0.000 0.301 1150 I C -0.849 175.454 176.117 0.309 0.000 1.003 1150 I CA -0.668 60.747 61.300 0.192 0.000 1.127 1150 I CB 2.452 40.560 38.000 0.180 0.000 1.304 1150 I HN 0.386 nan 8.210 nan 0.000 0.446 1151 T N 4.211 118.977 114.554 0.354 0.000 2.876 1151 T HA 0.273 4.622 4.350 -0.001 0.000 0.289 1151 T C -0.820 173.956 174.700 0.126 0.000 1.014 1151 T CA -0.400 61.867 62.100 0.279 0.000 0.986 1151 T CB 1.425 70.367 68.868 0.124 0.000 1.021 1151 T HN 0.830 nan 8.240 nan 0.000 0.458 1152 c N 4.687 123.134 118.600 -0.256 0.000 2.394 1152 c HA 0.710 5.279 4.570 -0.001 0.000 0.362 1152 c C 0.108 174.017 174.090 -0.302 0.000 1.268 1152 c CA -0.316 55.608 56.329 -0.675 0.000 1.828 1152 c CB -1.274 40.588 42.510 -1.080 0.000 2.442 1152 c HN 0.850 nan 8.230 nan 0.000 0.549 1153 R N 4.769 125.129 120.500 -0.234 0.000 2.564 1153 R HA 0.308 4.647 4.340 -0.001 0.000 0.284 1153 R C -0.304 175.924 176.300 -0.121 0.000 1.031 1153 R CA -0.509 55.510 56.100 -0.135 0.000 0.904 1153 R CB 1.041 31.299 30.300 -0.070 0.000 1.199 1153 R HN 0.888 nan 8.270 nan 0.000 0.443 1154 N N 1.456 120.097 118.700 -0.098 0.000 2.721 1154 N HA -0.210 4.529 4.740 -0.001 0.000 0.249 1154 N C 0.567 176.024 175.510 -0.089 0.000 1.072 1154 N CA 1.683 54.688 53.050 -0.075 0.000 0.710 1154 N CB -0.987 37.470 38.487 -0.050 0.000 0.993 1154 N HN 1.109 nan 8.380 nan 0.000 0.547 1155 G N -2.010 106.711 108.800 -0.131 0.000 2.176 1155 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.253 1155 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.253 1155 G C -0.285 174.517 174.900 -0.163 0.000 0.979 1155 G CA 0.577 45.598 45.100 -0.132 0.000 0.641 1155 G HN 0.451 nan 8.290 nan 0.000 0.530 1156 Q N -1.071 118.618 119.800 -0.186 0.000 2.375 1156 Q HA 0.507 4.846 4.340 -0.001 0.000 0.271 1156 Q C -0.590 175.287 176.000 -0.205 0.000 1.074 1156 Q CA -0.809 54.910 55.803 -0.140 0.000 0.808 1156 Q CB 1.330 30.046 28.738 -0.036 0.000 1.327 1156 Q HN 0.364 nan 8.270 nan 0.000 0.441 1157 W N 1.622 122.905 121.300 -0.028 0.000 2.170 1157 W HA 0.174 4.833 4.660 -0.002 0.000 0.336 1157 W C 1.299 177.807 176.519 -0.018 0.000 1.283 1157 W CA -0.046 57.278 57.345 -0.036 0.000 1.224 1157 W CB 0.673 30.105 29.460 -0.046 0.000 1.132 1157 W HN 0.554 nan 8.180 nan 0.000 0.571 1158 S N 0.934 116.799 115.700 0.274 0.000 2.617 1158 S HA 0.067 4.536 4.470 -0.001 0.000 0.255 1158 S C -0.079 174.606 174.600 0.142 0.000 1.318 1158 S CA -0.721 57.575 58.200 0.161 0.000 0.978 1158 S CB 0.770 64.046 63.200 0.128 0.000 0.961 1158 S HN 0.479 nan 8.310 nan 0.000 0.582 1159 E N 1.582 121.827 120.200 0.075 0.000 2.257 1159 E HA 0.389 4.738 4.350 -0.001 0.000 0.278 1159 E C -2.440 174.154 176.600 -0.011 0.000 1.049 1159 E CA -1.831 54.586 56.400 0.028 0.000 0.876 1159 E CB 0.149 29.856 29.700 0.011 0.000 1.035 1159 E HN 0.405 nan 8.360 nan 0.000 0.419 1160 P HA 0.171 nan 4.420 nan 0.000 0.272 1160 P C -2.465 174.702 177.300 -0.221 0.000 1.240 1160 P CA -1.057 61.894 63.100 -0.248 0.000 0.791 1160 P CB -0.007 31.382 31.700 -0.519 0.000 0.978 1161 P HA 0.189 nan 4.420 nan 0.000 0.275 1161 P C -0.747 176.445 177.300 -0.179 0.000 1.266 1161 P CA -0.063 62.945 63.100 -0.152 0.000 0.793 1161 P CB 0.847 32.485 31.700 -0.104 0.000 1.074 1162 K N -0.393 119.950 120.400 -0.095 0.000 2.203 1162 K HA 0.442 4.761 4.320 -0.001 0.000 0.251 1162 K C -0.909 175.663 176.600 -0.046 0.000 0.944 1162 K CA -0.634 55.609 56.287 -0.074 0.000 0.829 1162 K CB 1.346 33.834 32.500 -0.019 0.000 1.125 1162 K HN 0.404 nan 8.250 nan 0.000 0.430 1163 c N 3.923 122.489 118.600 -0.057 0.000 2.223 1163 c HA 0.343 4.912 4.570 -0.001 0.000 0.324 1163 c C 0.296 174.415 174.090 0.049 0.000 1.196 1163 c CA -0.966 55.359 56.329 -0.006 0.000 1.628 1163 c CB -1.171 41.281 42.510 -0.096 0.000 2.229 1163 c HN 0.615 nan 8.230 nan 0.000 0.486 1164 L N 3.807 125.084 121.223 0.089 0.000 2.380 1164 L HA 0.231 4.570 4.340 -0.001 0.000 0.273 1164 L C 0.367 177.258 176.870 0.034 0.000 1.138 1164 L CA -0.079 54.823 54.840 0.103 0.000 0.832 1164 L CB 0.251 42.384 42.059 0.122 0.000 1.124 1164 L HN 0.668 nan 8.230 nan 0.000 0.454 1165 H N 2.972 122.071 119.070 0.049 0.000 2.732 1165 H HA 0.160 4.715 4.556 -0.002 0.000 0.351 1165 H C -2.023 173.153 175.328 -0.254 0.000 1.090 1165 H CA -0.991 54.962 56.048 -0.158 0.000 1.431 1165 H CB 0.240 30.003 29.762 0.000 0.000 1.447 1165 H HN 0.386 nan 8.280 nan 0.000 0.582 1166 P HA 0.072 nan 4.420 nan 0.000 0.274 1166 P C -0.583 176.694 177.300 -0.037 0.000 1.256 1166 P CA -0.401 62.594 63.100 -0.175 0.000 0.795 1166 P CB 0.930 32.504 31.700 -0.211 0.000 1.038 1167 c N 0.264 118.848 118.600 -0.027 0.000 2.382 1167 c HA 0.524 5.093 4.570 -0.001 0.000 0.327 1167 c C 0.386 174.454 174.090 -0.036 0.000 1.250 1167 c CA -0.533 55.783 56.329 -0.021 0.000 1.707 1167 c CB 1.181 43.650 42.510 -0.068 0.000 2.272 1167 c HN 0.379 nan 8.230 nan 0.000 0.506 1168 V N 5.831 125.714 119.914 -0.051 0.000 2.435 1168 V HA 0.566 4.686 4.120 -0.001 0.000 0.290 1168 V C 0.070 176.099 176.094 -0.110 0.000 1.030 1168 V CA -0.512 61.653 62.300 -0.225 0.000 0.881 1168 V CB 1.239 32.949 31.823 -0.189 0.000 0.983 1168 V HN 0.817 nan 8.190 nan 0.000 0.445 1169 I N 4.181 124.671 120.570 -0.132 0.000 2.634 1169 I HA 0.475 4.644 4.170 -0.001 0.000 0.284 1169 I C 0.291 176.431 176.117 0.039 0.000 1.124 1169 I CA 0.457 61.806 61.300 0.082 0.000 1.417 1169 I CB 1.288 39.367 38.000 0.132 0.000 1.396 1169 I HN 0.623 nan 8.210 nan 0.000 0.571 1170 S N 5.045 120.794 115.700 0.081 0.000 2.429 1170 S HA 0.298 4.767 4.470 -0.001 0.000 0.302 1170 S C 0.989 175.510 174.600 -0.132 0.000 1.115 1170 S CA -0.807 57.348 58.200 -0.075 0.000 1.095 1170 S CB 1.154 64.254 63.200 -0.168 0.000 0.987 1170 S HN 0.892 nan 8.310 nan 0.000 0.474 1171 R N 3.446 123.887 120.500 -0.099 0.000 2.081 1171 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 1171 R C 1.912 178.117 176.300 -0.159 0.000 1.131 1171 R CA 2.102 58.142 56.100 -0.100 0.000 0.960 1171 R CB -0.359 29.901 30.300 -0.066 0.000 0.856 1171 R HN 0.888 nan 8.270 nan 0.000 0.436 1172 E N 0.362 120.457 120.200 -0.175 0.000 2.051 1172 E HA -0.193 4.157 4.350 -0.001 0.000 0.192 1172 E C 2.049 178.452 176.600 -0.328 0.000 0.991 1172 E CA 1.557 57.834 56.400 -0.204 0.000 0.799 1172 E CB -0.091 29.506 29.700 -0.171 0.000 0.748 1172 E HN 0.447 nan 8.360 nan 0.000 0.449 1173 I N 0.413 120.702 120.570 -0.467 0.000 2.226 1173 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 1173 I C 2.598 178.232 176.117 -0.804 0.000 1.100 1173 I CA 1.075 61.894 61.300 -0.803 0.000 1.374 1173 I CB -0.222 37.129 38.000 -1.083 0.000 1.057 1173 I HN 0.248 nan 8.210 nan 0.000 0.413 1174 M N 0.030 119.287 119.600 -0.571 0.000 2.117 1174 M HA -0.231 4.248 4.480 -0.001 0.000 0.262 1174 M C 2.274 178.430 176.300 -0.239 0.000 1.065 1174 M CA 1.757 56.846 55.300 -0.351 0.000 1.114 1174 M CB -0.433 32.076 32.600 -0.151 0.000 1.361 1174 M HN 0.109 nan 8.290 nan 0.000 0.408 1175 E N 1.071 121.142 120.200 -0.216 0.000 2.051 1175 E HA -0.230 4.119 4.350 -0.001 0.000 0.192 1175 E C 1.623 178.122 176.600 -0.167 0.000 0.991 1175 E CA 1.786 58.087 56.400 -0.165 0.000 0.799 1175 E CB -0.262 29.360 29.700 -0.130 0.000 0.748 1175 E HN 0.389 nan 8.360 nan 0.000 0.449 1176 N N -1.137 117.435 118.700 -0.212 0.000 2.223 1176 N HA -0.164 4.575 4.740 -0.001 0.000 0.185 1176 N C 0.763 176.291 175.510 0.031 0.000 1.016 1176 N CA 1.136 54.103 53.050 -0.139 0.000 0.863 1176 N CB -0.159 38.192 38.487 -0.227 0.000 0.983 1176 N HN 0.218 nan 8.380 nan 0.000 0.429 1177 Y N 0.610 120.780 120.300 -0.218 0.000 2.457 1177 Y HA 0.296 4.846 4.550 -0.000 0.000 0.263 1177 Y C 0.367 176.119 175.900 -0.246 0.000 1.164 1177 Y CA -0.378 57.598 58.100 -0.207 0.000 1.274 1177 Y CB -0.638 37.685 38.460 -0.229 0.000 1.097 1177 Y HN 0.042 nan 8.280 nan 0.000 0.523 1178 N N 0.916 119.513 118.700 -0.171 0.000 2.740 1178 N HA -0.202 4.537 4.740 -0.001 0.000 0.248 1178 N C -0.305 175.044 175.510 -0.268 0.000 1.062 1178 N CA 1.232 54.031 53.050 -0.418 0.000 0.704 1178 N CB -1.905 36.031 38.487 -0.919 0.000 0.968 1178 N HN 0.538 nan 8.380 nan 0.000 0.547 1179 I N -4.366 116.122 120.570 -0.136 0.000 3.002 1179 I HA 0.959 5.128 4.170 -0.001 0.000 0.310 1179 I C -0.177 175.958 176.117 0.030 0.000 1.087 1179 I CA -1.148 60.129 61.300 -0.039 0.000 1.017 1179 I CB 2.495 40.470 38.000 -0.042 0.000 1.226 1179 I HN 0.007 nan 8.210 nan 0.000 0.443 1180 A N 3.186 126.086 122.820 0.134 0.000 2.594 1180 A HA 0.709 5.028 4.320 -0.001 0.000 0.291 1180 A C -0.973 176.736 177.584 0.209 0.000 1.105 1180 A CA -0.819 51.308 52.037 0.149 0.000 0.694 1180 A CB 1.439 20.466 19.000 0.044 0.000 1.291 1180 A HN 0.778 nan 8.150 nan 0.000 0.410 1181 L N 1.538 122.818 121.223 0.095 0.000 2.453 1181 L HA 0.182 4.521 4.340 -0.001 0.000 0.272 1181 L C 2.002 178.779 176.870 -0.155 0.000 1.182 1181 L CA -0.088 54.692 54.840 -0.098 0.000 0.858 1181 L CB 0.478 42.477 42.059 -0.101 0.000 1.120 1181 L HN 1.039 nan 8.230 nan 0.000 0.474 1182 R N 2.759 123.062 120.500 -0.328 0.000 2.075 1182 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 1182 R C -0.181 175.773 176.300 -0.577 0.000 1.126 1182 R CA 1.236 56.981 56.100 -0.591 0.000 0.963 1182 R CB 0.118 29.800 30.300 -1.029 0.000 0.858 1182 R HN 0.577 nan 8.270 nan 0.000 0.435 1183 W N 0.584 121.849 121.300 -0.059 0.000 2.298 1183 W HA 0.308 4.967 4.660 -0.002 0.000 0.327 1183 W C 0.680 177.175 176.519 -0.040 0.000 0.988 1183 W CA -0.843 56.475 57.345 -0.046 0.000 1.448 1183 W CB 1.403 30.830 29.460 -0.055 0.000 1.243 1183 W HN -0.077 nan 8.180 nan 0.000 0.388 1184 T N 1.446 116.087 114.554 0.144 0.000 2.849 1184 T HA -0.221 4.128 4.350 -0.001 0.000 0.270 1184 T C 1.815 176.567 174.700 0.087 0.000 1.066 1184 T CA 1.887 64.038 62.100 0.084 0.000 1.130 1184 T CB 0.103 69.005 68.868 0.057 0.000 0.864 1184 T HN 0.518 nan 8.240 nan 0.000 0.481 1185 A N 0.512 123.400 122.820 0.114 0.000 2.308 1185 A HA 0.258 4.577 4.320 -0.001 0.000 0.217 1185 A C 0.947 178.564 177.584 0.054 0.000 1.216 1185 A CA 0.026 52.105 52.037 0.070 0.000 0.864 1185 A CB 0.188 19.221 19.000 0.056 0.000 0.902 1185 A HN 0.348 nan 8.150 nan 0.000 0.499 1186 K N 1.155 121.609 120.400 0.090 0.000 3.146 1186 K HA 0.186 4.505 4.320 -0.001 0.000 0.168 1186 K C -1.001 175.637 176.600 0.063 0.000 1.075 1186 K CA -0.084 56.231 56.287 0.046 0.000 0.843 1186 K CB 0.856 33.343 32.500 -0.022 0.000 1.002 1186 K HN 0.397 nan 8.250 nan 0.000 0.597 1187 Q N 1.841 121.665 119.800 0.041 0.000 2.361 1187 Q HA 0.155 4.494 4.340 -0.001 0.000 0.250 1187 Q C -0.456 175.544 176.000 0.000 0.000 1.023 1187 Q CA -0.032 55.782 55.803 0.019 0.000 0.915 1187 Q CB 0.991 29.740 28.738 0.018 0.000 1.238 1187 Q HN 0.095 nan 8.270 nan 0.000 0.451 1188 K N 3.850 124.233 120.400 -0.029 0.000 2.278 1188 K HA 0.110 4.429 4.320 -0.001 0.000 0.237 1188 K C 0.937 177.497 176.600 -0.066 0.000 1.229 1188 K CA -0.075 56.189 56.287 -0.038 0.000 1.155 1188 K CB 0.132 32.592 32.500 -0.067 0.000 1.590 1188 K HN 0.536 nan 8.250 nan 0.000 0.290 1189 L N 0.606 121.801 121.223 -0.048 0.000 2.079 1189 L HA -0.149 4.191 4.340 -0.001 0.000 0.210 1189 L C 0.265 176.857 176.870 -0.465 0.000 1.081 1189 L CA 1.350 56.074 54.840 -0.193 0.000 0.752 1189 L CB -0.283 41.709 42.059 -0.111 0.000 0.896 1189 L HN 0.390 nan 8.230 nan 0.000 0.433 1190 Y N -0.560 119.727 120.300 -0.023 0.000 2.364 1190 Y HA 0.363 4.912 4.550 -0.001 0.000 0.340 1190 Y C 0.264 176.125 175.900 -0.064 0.000 0.975 1190 Y CA -1.121 56.955 58.100 -0.040 0.000 1.089 1190 Y CB 1.673 40.110 38.460 -0.038 0.000 1.192 1190 Y HN -0.134 nan 8.280 nan 0.000 0.454 1191 S N 2.805 118.513 115.700 0.013 0.000 2.513 1191 S HA 0.706 5.175 4.470 -0.001 0.000 0.299 1191 S C -0.622 173.935 174.600 -0.073 0.000 1.087 1191 S CA -1.309 56.861 58.200 -0.050 0.000 1.012 1191 S CB 1.681 64.817 63.200 -0.106 0.000 1.044 1191 S HN 0.663 nan 8.310 nan 0.000 0.485 1192 R N 0.864 121.311 120.500 -0.089 0.000 2.641 1192 R HA 0.331 4.670 4.340 -0.001 0.000 0.269 1192 R C 0.024 176.236 176.300 -0.147 0.000 1.074 1192 R CA -0.285 55.750 56.100 -0.107 0.000 1.133 1192 R CB 0.244 30.494 30.300 -0.083 0.000 1.029 1192 R HN 0.652 nan 8.270 nan 0.000 0.488 1193 T N 1.520 116.000 114.554 -0.123 0.000 2.905 1193 T HA 0.111 4.460 4.350 -0.001 0.000 0.299 1193 T C 1.300 175.870 174.700 -0.216 0.000 1.024 1193 T CA 1.603 63.621 62.100 -0.136 0.000 1.151 1193 T CB 0.522 69.402 68.868 0.020 0.000 0.987 1193 T HN 0.874 nan 8.240 nan 0.000 0.535 1194 G N 3.039 111.526 108.800 -0.522 0.000 2.234 1194 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.235 1194 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.235 1194 G C 0.019 174.678 174.900 -0.401 0.000 0.997 1194 G CA 0.236 45.015 45.100 -0.534 0.000 0.623 1194 G HN 0.782 nan 8.290 nan 0.000 0.514 1195 E N 1.219 121.223 120.200 -0.326 0.000 2.277 1195 E HA 0.608 4.957 4.350 -0.001 0.000 0.274 1195 E C 0.661 177.117 176.600 -0.240 0.000 1.022 1195 E CA 0.070 56.339 56.400 -0.219 0.000 0.853 1195 E CB 0.820 30.425 29.700 -0.157 0.000 1.086 1195 E HN 0.482 nan 8.360 nan 0.000 0.397 1196 S N 1.862 117.464 115.700 -0.162 0.000 2.608 1196 S HA 0.585 5.054 4.470 -0.001 0.000 0.291 1196 S C -0.562 173.967 174.600 -0.119 0.000 1.146 1196 S CA -0.874 57.247 58.200 -0.133 0.000 1.043 1196 S CB 1.672 64.832 63.200 -0.066 0.000 1.037 1196 S HN 0.277 nan 8.310 nan 0.000 0.520 1197 V N 1.834 121.667 119.914 -0.136 0.000 2.604 1197 V HA 0.547 4.666 4.120 -0.001 0.000 0.305 1197 V C -0.328 175.604 176.094 -0.269 0.000 1.043 1197 V CA -0.668 61.493 62.300 -0.230 0.000 0.888 1197 V CB 1.575 33.207 31.823 -0.318 0.000 0.995 1197 V HN 1.040 nan 8.190 nan 0.000 0.429 1198 E N 3.073 123.090 120.200 -0.305 0.000 2.158 1198 E HA 0.621 4.970 4.350 -0.001 0.000 0.271 1198 E C -1.623 174.716 176.600 -0.434 0.000 0.911 1198 E CA -0.421 55.852 56.400 -0.212 0.000 0.767 1198 E CB 1.157 30.865 29.700 0.014 0.000 1.120 1198 E HN 0.479 nan 8.360 nan 0.000 0.405 1199 F N 2.484 122.411 119.950 -0.038 0.000 2.509 1199 F HA 0.558 5.083 4.527 -0.002 0.000 0.334 1199 F C 0.057 175.805 175.800 -0.087 0.000 1.060 1199 F CA -0.758 57.213 58.000 -0.048 0.000 0.997 1199 F CB 1.515 40.527 39.000 0.020 0.000 1.271 1199 F HN 0.258 nan 8.300 nan 0.000 0.488 1200 V N -2.123 117.869 119.914 0.129 0.000 3.078 1200 V HA 0.552 4.671 4.120 -0.001 0.000 0.311 1200 V C -0.723 175.405 176.094 0.058 0.000 1.138 1200 V CA -1.509 60.811 62.300 0.034 0.000 1.007 1200 V CB 1.024 32.809 31.823 -0.063 0.000 1.045 1200 V HN 0.848 nan 8.190 nan 0.000 0.432 1201 c N 2.663 121.288 118.600 0.042 0.000 2.644 1201 c HA 0.335 4.904 4.570 -0.001 0.000 0.417 1201 c C 1.058 175.175 174.090 0.045 0.000 1.304 1201 c CA -0.370 55.986 56.329 0.045 0.000 2.035 1201 c CB -0.630 41.932 42.510 0.086 0.000 2.673 1201 c HN 0.936 nan 8.230 nan 0.000 0.602 1202 K N 1.864 122.271 120.400 0.012 0.000 2.230 1202 K HA 0.357 4.677 4.320 -0.001 0.000 0.253 1202 K C 0.425 177.138 176.600 0.188 0.000 1.008 1202 K CA -0.125 56.191 56.287 0.048 0.000 0.910 1202 K CB 0.309 32.781 32.500 -0.046 0.000 0.994 1202 K HN 0.835 nan 8.250 nan 0.000 0.495 1203 A N 0.937 123.844 122.820 0.145 0.000 2.561 1203 A HA 0.291 4.610 4.320 -0.001 0.000 0.251 1203 A C 1.144 178.837 177.584 0.182 0.000 1.062 1203 A CA 0.945 53.059 52.037 0.128 0.000 0.761 1203 A CB -0.969 18.076 19.000 0.075 0.000 0.986 1203 A HN 0.916 nan 8.150 nan 0.000 0.510 1204 G N 0.922 109.768 108.800 0.076 0.000 2.159 1204 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.227 1204 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.227 1204 G C -0.192 174.524 174.900 -0.307 0.000 0.986 1204 G CA 0.457 45.493 45.100 -0.108 0.000 0.651 1204 G HN 0.899 nan 8.290 nan 0.000 0.523 1205 Y N -0.223 120.074 120.300 -0.004 0.000 2.602 1205 Y HA 0.811 5.360 4.550 -0.002 0.000 0.342 1205 Y C 0.556 176.452 175.900 -0.006 0.000 1.029 1205 Y CA -0.370 57.727 58.100 -0.005 0.000 1.080 1205 Y CB 1.843 40.302 38.460 -0.002 0.000 1.284 1205 Y HN 0.633 nan 8.280 nan 0.000 0.485 1206 R N 0.402 120.993 120.500 0.152 0.000 2.771 1206 R HA 0.671 5.010 4.340 -0.001 0.000 0.274 1206 R C -1.605 174.736 176.300 0.068 0.000 0.987 1206 R CA -1.152 54.995 56.100 0.080 0.000 0.908 1206 R CB 0.822 31.143 30.300 0.035 0.000 1.213 1206 R HN 0.658 nan 8.270 nan 0.000 0.468 1207 L N 2.765 124.014 121.223 0.043 0.000 2.601 1207 L HA 0.213 4.552 4.340 -0.001 0.000 0.277 1207 L C 0.807 177.684 176.870 0.012 0.000 1.219 1207 L CA 1.040 55.895 54.840 0.025 0.000 0.915 1207 L CB 0.458 42.531 42.059 0.022 0.000 1.160 1207 L HN 1.115 nan 8.230 nan 0.000 0.494 1208 S N 2.824 118.521 115.700 -0.005 0.000 2.584 1208 S HA 0.355 4.824 4.470 -0.001 0.000 0.270 1208 S C 0.263 174.852 174.600 -0.018 0.000 1.346 1208 S CA -0.312 57.879 58.200 -0.016 0.000 1.018 1208 S CB 0.589 63.763 63.200 -0.044 0.000 0.899 1208 S HN 0.839 nan 8.310 nan 0.000 0.542 1209 S N 0.814 116.504 115.700 -0.017 0.000 2.564 1209 S HA 0.555 5.024 4.470 -0.001 0.000 0.278 1209 S C 1.227 175.813 174.600 -0.022 0.000 1.333 1209 S CA -0.021 58.169 58.200 -0.016 0.000 1.048 1209 S CB 0.548 63.740 63.200 -0.013 0.000 0.900 1209 S HN 2.246 nan 8.310 nan 0.000 0.505 1210 R N -0.752 119.737 120.500 -0.019 0.000 3.840 1210 R HA -0.180 4.160 4.340 -0.001 0.000 0.464 1210 R C 0.602 176.892 176.300 -0.017 0.000 0.986 1210 R CA 1.374 57.463 56.100 -0.018 0.000 1.305 1210 R CB -3.038 27.250 30.300 -0.018 0.000 1.950 1210 R HN 1.682 nan 8.270 nan 0.000 0.526 1211 S N 0.601 116.289 115.700 -0.021 0.000 2.572 1211 S HA 0.367 4.836 4.470 -0.001 0.000 0.279 1211 S C 0.392 175.013 174.600 0.035 0.000 1.341 1211 S CA -0.033 58.162 58.200 -0.010 0.000 1.043 1211 S CB 0.420 63.606 63.200 -0.023 0.000 0.887 1211 S HN 0.688 nan 8.310 nan 0.000 0.516 1212 H N 2.521 121.581 119.070 -0.016 0.000 2.852 1212 H HA 0.102 4.658 4.556 0.001 0.000 0.362 1212 H C 0.711 176.054 175.328 0.025 0.000 1.122 1212 H CA 0.924 56.980 56.048 0.015 0.000 1.419 1212 H CB 0.421 30.201 29.762 0.031 0.000 1.401 1212 H HN 0.893 nan 8.280 nan 0.000 0.609 1213 T N 1.438 115.944 114.554 -0.080 0.000 2.855 1213 T HA 0.022 4.371 4.350 -0.001 0.000 0.322 1213 T C 2.107 176.969 174.700 0.270 0.000 1.088 1213 T CA -0.499 61.645 62.100 0.074 0.000 1.104 1213 T CB 0.457 69.317 68.868 -0.012 0.000 0.996 1213 T HN 0.593 nan 8.240 nan 0.000 0.549 1214 L N 0.041 121.371 121.223 0.179 0.000 2.201 1214 L HA 0.037 4.376 4.340 -0.001 0.000 0.212 1214 L C 1.834 178.864 176.870 0.267 0.000 1.105 1214 L CA 1.105 56.074 54.840 0.216 0.000 0.775 1214 L CB -0.283 41.859 42.059 0.138 0.000 0.913 1214 L HN 0.555 nan 8.230 nan 0.000 0.440 1215 R N -0.282 120.340 120.500 0.204 0.000 2.254 1215 R HA 0.335 4.674 4.340 -0.001 0.000 0.318 1215 R C -0.295 176.147 176.300 0.237 0.000 1.031 1215 R CA 0.026 56.229 56.100 0.172 0.000 0.905 1215 R CB 1.392 31.763 30.300 0.118 0.000 1.050 1215 R HN -0.144 nan 8.270 nan 0.000 0.456 1216 T N 0.977 115.623 114.554 0.153 0.000 2.900 1216 T HA 0.331 4.680 4.350 -0.001 0.000 0.303 1216 T C -0.891 173.780 174.700 -0.049 0.000 1.142 1216 T CA -0.458 61.694 62.100 0.086 0.000 1.007 1216 T CB 1.827 70.607 68.868 -0.146 0.000 1.156 1216 T HN 0.430 nan 8.240 nan 0.000 0.490 1217 T N 2.232 116.727 114.554 -0.098 0.000 2.794 1217 T HA 0.380 4.729 4.350 -0.001 0.000 0.280 1217 T C 0.040 174.418 174.700 -0.537 0.000 0.987 1217 T CA -0.401 61.496 62.100 -0.339 0.000 0.993 1217 T CB 0.632 69.247 68.868 -0.421 0.000 0.939 1217 T HN 0.848 nan 8.240 nan 0.000 0.449 1218 c N 5.127 123.407 118.600 -0.534 0.000 2.629 1218 c HA 0.467 5.037 4.570 -0.001 0.000 0.410 1218 c C -0.733 172.987 174.090 -0.616 0.000 1.339 1218 c CA -0.836 55.239 56.329 -0.423 0.000 1.810 1218 c CB -1.370 40.974 42.510 -0.277 0.000 2.549 1218 c HN 0.913 nan 8.230 nan 0.000 0.589 1219 W N 6.007 127.294 121.300 -0.021 0.000 2.543 1219 W HA 0.343 5.002 4.660 -0.002 0.000 0.318 1219 W C 0.246 176.773 176.519 0.013 0.000 1.002 1219 W CA -0.568 56.777 57.345 -0.001 0.000 1.302 1219 W CB 0.588 30.049 29.460 0.002 0.000 1.299 1219 W HN 0.878 nan 8.180 nan 0.000 0.424 1220 D N 2.369 122.915 120.400 0.243 0.000 2.686 1220 D HA -0.213 4.426 4.640 -0.001 0.000 0.235 1220 D C 1.190 177.578 176.300 0.147 0.000 1.160 1220 D CA 2.557 56.686 54.000 0.215 0.000 0.645 1220 D CB -0.859 40.077 40.800 0.227 0.000 1.039 1220 D HN 0.868 nan 8.370 nan 0.000 0.423 1221 G N -0.558 108.301 108.800 0.098 0.000 2.234 1221 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.235 1221 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.235 1221 G C 0.292 175.210 174.900 0.031 0.000 0.997 1221 G CA 0.487 45.613 45.100 0.044 0.000 0.623 1221 G HN 0.680 nan 8.290 nan 0.000 0.514 1222 K N 1.041 121.477 120.400 0.060 0.000 2.213 1222 K HA 0.765 5.085 4.320 -0.001 0.000 0.270 1222 K C -0.198 176.408 176.600 0.010 0.000 1.002 1222 K CA -0.670 55.649 56.287 0.054 0.000 0.868 1222 K CB 0.644 33.199 32.500 0.091 0.000 1.093 1222 K HN 0.221 nan 8.250 nan 0.000 0.454 1223 L N 3.234 124.410 121.223 -0.079 0.000 2.307 1223 L HA 0.411 4.750 4.340 -0.001 0.000 0.284 1223 L C 0.031 176.753 176.870 -0.246 0.000 1.023 1223 L CA -0.649 54.039 54.840 -0.254 0.000 0.810 1223 L CB 1.768 43.498 42.059 -0.547 0.000 1.231 1223 L HN 0.659 nan 8.230 nan 0.000 0.423 1224 E N 3.043 123.094 120.200 -0.248 0.000 2.014 1224 E HA 0.198 4.547 4.350 -0.001 0.000 0.275 1224 E C -1.342 175.073 176.600 -0.308 0.000 0.997 1224 E CA -0.583 55.700 56.400 -0.196 0.000 0.804 1224 E CB 0.538 30.131 29.700 -0.178 0.000 1.090 1224 E HN 0.343 nan 8.360 nan 0.000 0.401 1225 Y N 5.028 125.264 120.300 -0.107 0.000 2.346 1225 Y HA 0.176 4.725 4.550 -0.002 0.000 0.330 1225 Y C -1.572 174.269 175.900 -0.098 0.000 1.178 1225 Y CA -1.797 56.210 58.100 -0.155 0.000 1.331 1225 Y CB 0.377 38.791 38.460 -0.075 0.000 1.253 1225 Y HN 0.492 nan 8.280 nan 0.000 0.529 1226 P HA 0.135 nan 4.420 nan 0.000 0.274 1226 P C -0.891 176.368 177.300 -0.069 0.000 1.237 1226 P CA -0.332 62.785 63.100 0.030 0.000 0.793 1226 P CB 1.079 32.821 31.700 0.069 0.000 0.977 1227 T N 1.166 115.628 114.554 -0.153 0.000 2.848 1227 T HA 0.399 4.748 4.350 -0.001 0.000 0.285 1227 T C -0.529 174.099 174.700 -0.120 0.000 0.995 1227 T CA -0.193 61.736 62.100 -0.285 0.000 0.970 1227 T CB 0.541 69.080 68.868 -0.547 0.000 0.976 1227 T HN 0.397 nan 8.240 nan 0.000 0.441 1228 c N 2.549 121.106 118.600 -0.072 0.000 2.435 1228 c HA 0.986 5.556 4.570 -0.001 0.000 0.333 1228 c C 0.538 174.683 174.090 0.092 0.000 1.202 1228 c CA -0.672 55.667 56.329 0.017 0.000 1.830 1228 c CB 0.675 43.209 42.510 0.040 0.000 2.326 1228 c HN 1.059 nan 8.230 nan 0.000 0.507 1229 A N 1.955 124.878 122.820 0.173 0.000 2.423 1229 A HA 0.765 5.084 4.320 -0.001 0.000 0.304 1229 A C -0.607 177.103 177.584 0.211 0.000 1.104 1229 A CA -0.569 51.594 52.037 0.210 0.000 0.757 1229 A CB 0.996 20.041 19.000 0.074 0.000 1.313 1229 A HN 0.891 nan 8.150 nan 0.000 0.423 1230 K N 0.000 120.442 120.400 0.070 0.000 2.780 1230 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 1230 K CA 0.000 56.110 56.287 -0.295 0.000 0.838 1230 K CB 0.000 32.249 32.500 -0.419 0.000 1.064 1230 K HN 0.000 nan 8.250 nan 0.000 0.543