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 3i3j_1_F DATA FIRST_RESID 1049 DATA SEQUENCE FKPEELRQAL MPTLEALYRQ DPESLPFRQP VDPQLLGIPD YFDIVKSPMD DATA SEQUENCE LSTIKRKLDT GQYQEPWQYV DDIWLMFNNA WLYNRKTSRV YKYCSKLSEV DATA SEQUENCE FEQEIDPVMQ S 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 1049 F HA 0.000 nan 4.527 nan 0.000 0.279 1049 F C 0.000 175.805 175.800 0.008 0.000 0.967 1049 F CA 0.000 58.010 58.000 0.016 0.000 1.383 1049 F CB 0.000 39.008 39.000 0.014 0.000 1.145 1050 K N 2.982 123.468 120.400 0.144 0.000 2.447 1050 K HA 0.357 4.677 4.320 0.000 0.000 0.281 1050 K C -2.295 174.362 176.600 0.094 0.000 1.031 1050 K CA -1.164 55.176 56.287 0.089 0.000 1.019 1050 K CB -0.447 32.084 32.500 0.051 0.000 0.918 1050 K HN 0.374 nan 8.250 nan 0.000 0.476 1051 P HA -0.222 nan 4.420 nan 0.000 0.216 1051 P C 0.997 178.309 177.300 0.020 0.000 1.150 1051 P CA 1.270 64.394 63.100 0.039 0.000 0.843 1051 P CB 0.436 32.148 31.700 0.020 0.000 0.787 1052 E N -0.193 120.019 120.200 0.019 0.000 2.158 1052 E HA -0.126 4.224 4.350 0.000 0.000 0.191 1052 E C 2.255 178.860 176.600 0.009 0.000 0.982 1052 E CA 1.601 58.004 56.400 0.006 0.000 0.823 1052 E CB -0.868 28.834 29.700 0.004 0.000 0.766 1052 E HN 0.224 nan 8.360 nan 0.000 0.468 1053 E N 0.865 121.084 120.200 0.032 0.000 2.110 1053 E HA -0.118 4.232 4.350 0.000 0.000 0.193 1053 E C 2.092 178.709 176.600 0.028 0.000 0.988 1053 E CA 1.298 57.725 56.400 0.045 0.000 0.804 1053 E CB -0.840 28.912 29.700 0.088 0.000 0.745 1053 E HN 0.339 nan 8.360 nan 0.000 0.458 1054 L N -0.798 120.437 121.223 0.019 0.000 2.005 1054 L HA -0.137 4.203 4.340 0.000 0.000 0.207 1054 L C 3.060 179.867 176.870 -0.105 0.000 1.072 1054 L CA 1.815 56.616 54.840 -0.066 0.000 0.744 1054 L CB -0.303 41.709 42.059 -0.079 0.000 0.895 1054 L HN 0.347 nan 8.230 nan 0.000 0.433 1055 R N 0.033 120.491 120.500 -0.070 0.000 2.094 1055 R HA -0.254 4.086 4.340 0.000 0.000 0.239 1055 R C 2.383 178.633 176.300 -0.084 0.000 1.137 1055 R CA 2.290 58.342 56.100 -0.080 0.000 0.943 1055 R CB -0.231 30.041 30.300 -0.045 0.000 0.850 1055 R HN 0.555 nan 8.270 nan 0.000 0.433 1056 Q N -0.917 118.850 119.800 -0.055 0.000 2.224 1056 Q HA -0.052 4.288 4.340 0.000 0.000 0.203 1056 Q C 1.816 177.782 176.000 -0.056 0.000 0.970 1056 Q CA 1.310 57.084 55.803 -0.047 0.000 0.865 1056 Q CB -0.090 28.632 28.738 -0.026 0.000 0.922 1056 Q HN 0.378 nan 8.270 nan 0.000 0.445 1057 A N 1.489 124.268 122.820 -0.067 0.000 1.898 1057 A HA 0.114 4.435 4.320 0.000 0.000 0.214 1057 A C 2.447 179.962 177.584 -0.116 0.000 1.183 1057 A CA 1.700 53.694 52.037 -0.072 0.000 0.622 1057 A CB -0.906 18.058 19.000 -0.059 0.000 0.824 1057 A HN 0.415 nan 8.150 nan 0.000 0.444 1058 L N -2.065 119.038 121.223 -0.201 0.000 2.249 1058 L HA 0.259 4.599 4.340 0.000 0.000 0.207 1058 L C 2.583 179.303 176.870 -0.250 0.000 1.090 1058 L CA 2.193 56.830 54.840 -0.339 0.000 0.802 1058 L CB -1.427 40.194 42.059 -0.730 0.000 0.947 1058 L HN 0.477 nan 8.230 nan 0.000 0.453 1059 M N 0.311 119.808 119.600 -0.171 0.000 2.106 1059 M HA -0.083 4.397 4.480 0.000 0.000 0.259 1059 M C 0.047 176.332 176.300 -0.025 0.000 1.068 1059 M CA 2.379 57.627 55.300 -0.087 0.000 1.100 1059 M CB -1.218 31.341 32.600 -0.068 0.000 1.351 1059 M HN 0.264 nan 8.290 nan 0.000 0.404 1060 P HA -0.128 nan 4.420 nan 0.000 0.216 1060 P C 1.522 178.846 177.300 0.041 0.000 1.150 1060 P CA 2.309 65.411 63.100 0.003 0.000 0.837 1060 P CB -0.672 31.022 31.700 -0.009 0.000 0.786 1061 T N -2.677 111.910 114.554 0.056 0.000 2.867 1061 T HA -0.125 4.225 4.350 0.000 0.000 0.268 1061 T C 1.727 176.569 174.700 0.236 0.000 1.057 1061 T CA 0.817 62.996 62.100 0.132 0.000 1.136 1061 T CB -1.112 67.844 68.868 0.146 0.000 0.874 1061 T HN -0.073 nan 8.240 nan 0.000 0.466 1062 L N 2.215 123.576 121.223 0.230 0.000 2.109 1062 L HA 0.222 4.562 4.340 0.000 0.000 0.207 1062 L C 2.945 179.922 176.870 0.177 0.000 1.086 1062 L CA 2.303 57.287 54.840 0.239 0.000 0.760 1062 L CB -1.268 40.927 42.059 0.226 0.000 0.910 1062 L HN 0.509 nan 8.230 nan 0.000 0.437 1063 E N -0.206 120.062 120.200 0.113 0.000 2.106 1063 E HA -0.115 4.236 4.350 0.000 0.000 0.192 1063 E C 2.223 178.899 176.600 0.127 0.000 0.984 1063 E CA 1.378 57.836 56.400 0.095 0.000 0.806 1063 E CB -1.173 28.548 29.700 0.036 0.000 0.750 1063 E HN 0.706 nan 8.360 nan 0.000 0.458 1064 A N 0.535 123.421 122.820 0.109 0.000 1.908 1064 A HA -0.007 4.313 4.320 0.000 0.000 0.218 1064 A C 2.509 180.154 177.584 0.101 0.000 1.181 1064 A CA 1.544 53.636 52.037 0.093 0.000 0.627 1064 A CB -0.399 18.649 19.000 0.081 0.000 0.818 1064 A HN 0.475 nan 8.150 nan 0.000 0.445 1065 L N -2.643 118.658 121.223 0.130 0.000 2.056 1065 L HA -0.176 4.164 4.340 0.000 0.000 0.207 1065 L C 2.593 179.507 176.870 0.073 0.000 1.078 1065 L CA 1.679 56.571 54.840 0.086 0.000 0.749 1065 L CB -0.704 41.398 42.059 0.071 0.000 0.901 1065 L HN 0.513 nan 8.230 nan 0.000 0.433 1066 Y N 1.116 121.429 120.300 0.022 0.000 2.224 1066 Y HA -0.275 4.275 4.550 0.000 0.000 0.289 1066 Y C 2.798 178.706 175.900 0.013 0.000 1.146 1066 Y CA 2.065 60.177 58.100 0.021 0.000 1.182 1066 Y CB -0.143 38.331 38.460 0.024 0.000 0.983 1066 Y HN 0.103 nan 8.280 nan 0.000 0.524 1067 R N 0.219 120.825 120.500 0.177 0.000 2.310 1067 R HA 0.109 4.449 4.340 0.000 0.000 0.202 1067 R C 0.572 176.889 176.300 0.029 0.000 0.933 1067 R CA 0.334 56.497 56.100 0.104 0.000 1.054 1067 R CB -0.698 29.655 30.300 0.090 0.000 0.985 1067 R HN 0.199 nan 8.270 nan 0.000 0.489 1068 Q N 1.605 121.404 119.800 -0.002 0.000 2.324 1068 Q HA 0.144 4.484 4.340 0.000 0.000 0.257 1068 Q C -1.355 174.589 176.000 -0.092 0.000 1.080 1068 Q CA 0.214 55.987 55.803 -0.050 0.000 0.907 1068 Q CB 0.771 29.468 28.738 -0.067 0.000 1.274 1068 Q HN 0.587 nan 8.270 nan 0.000 0.434 1069 D N 3.406 123.756 120.400 -0.084 0.000 2.308 1069 D HA 0.328 4.968 4.640 0.000 0.000 0.242 1069 D C -1.774 174.443 176.300 -0.138 0.000 1.059 1069 D CA -1.746 52.193 54.000 -0.102 0.000 0.830 1069 D CB 1.372 42.143 40.800 -0.048 0.000 1.161 1069 D HN 0.172 nan 8.370 nan 0.000 0.494 1070 P HA 0.156 nan 4.420 nan 0.000 0.261 1070 P C 0.514 177.524 177.300 -0.483 0.000 1.268 1070 P CA 0.097 63.046 63.100 -0.251 0.000 0.833 1070 P CB 0.566 32.175 31.700 -0.152 0.000 1.231 1071 E N 0.736 120.550 120.200 -0.643 0.000 2.130 1071 E HA -0.182 4.168 4.350 0.000 0.000 0.196 1071 E C 2.026 178.561 176.600 -0.108 0.000 0.998 1071 E CA 2.029 57.995 56.400 -0.724 0.000 0.806 1071 E CB -0.703 28.759 29.700 -0.398 0.000 0.738 1071 E HN 0.361 nan 8.360 nan 0.000 0.459 1072 S N 0.002 115.660 115.700 -0.070 0.000 2.489 1072 S HA -0.006 4.464 4.470 0.000 0.000 0.228 1072 S C 1.882 176.525 174.600 0.072 0.000 0.995 1072 S CA 0.148 58.379 58.200 0.052 0.000 0.934 1072 S CB -0.323 62.793 63.200 -0.139 0.000 0.771 1072 S HN 0.170 nan 8.310 nan 0.000 0.522 1073 L N 1.451 122.673 121.223 -0.003 0.000 2.021 1073 L HA -0.084 4.256 4.340 0.000 0.000 0.215 1073 L C -0.680 176.146 176.870 -0.074 0.000 1.074 1073 L CA 1.640 56.458 54.840 -0.037 0.000 0.760 1073 L CB -1.829 40.234 42.059 0.007 0.000 0.889 1073 L HN 0.310 nan 8.230 nan 0.000 0.433 1074 P HA -0.109 nan 4.420 nan 0.000 0.234 1074 P C 0.671 177.603 177.300 -0.614 0.000 1.167 1074 P CA 1.233 64.074 63.100 -0.431 0.000 0.763 1074 P CB -0.008 31.311 31.700 -0.635 0.000 0.835 1075 F N -1.874 118.022 119.950 -0.090 0.000 2.654 1075 F HA 0.326 4.853 4.527 0.000 0.000 0.303 1075 F C 1.858 177.576 175.800 -0.137 0.000 1.099 1075 F CA -0.231 57.703 58.000 -0.110 0.000 1.270 1075 F CB 0.000 38.935 39.000 -0.108 0.000 1.024 1075 F HN -0.254 nan 8.300 nan 0.000 0.548 1076 R N 0.497 120.967 120.500 -0.050 0.000 2.246 1076 R HA 0.082 4.422 4.340 0.000 0.000 0.199 1076 R C 0.442 176.766 176.300 0.040 0.000 0.984 1076 R CA 0.502 56.553 56.100 -0.083 0.000 1.015 1076 R CB 0.156 30.331 30.300 -0.208 0.000 0.930 1076 R HN 0.235 nan 8.270 nan 0.000 0.475 1077 Q N 0.293 120.092 119.800 -0.003 0.000 2.416 1077 Q HA 0.436 4.776 4.340 0.000 0.000 0.281 1077 Q C -3.075 172.911 176.000 -0.025 0.000 1.067 1077 Q CA -2.979 52.825 55.803 0.002 0.000 0.809 1077 Q CB 1.538 30.267 28.738 -0.015 0.000 1.418 1077 Q HN -0.254 nan 8.270 nan 0.000 0.411 1078 P HA 0.041 nan 4.420 nan 0.000 0.268 1078 P C -0.370 176.883 177.300 -0.078 0.000 1.208 1078 P CA -0.235 62.861 63.100 -0.008 0.000 0.777 1078 P CB 0.446 32.165 31.700 0.031 0.000 0.875 1079 V N 2.746 122.573 119.914 -0.145 0.000 2.555 1079 V HA 0.077 4.197 4.120 0.000 0.000 0.286 1079 V C 0.560 176.486 176.094 -0.280 0.000 1.044 1079 V CA 0.551 62.637 62.300 -0.358 0.000 1.026 1079 V CB 0.592 31.918 31.823 -0.828 0.000 0.981 1079 V HN 0.518 nan 8.190 nan 0.000 0.480 1080 D N 6.577 126.820 120.400 -0.262 0.000 2.477 1080 D HA 0.368 5.008 4.640 0.000 0.000 0.239 1080 D C -1.790 174.375 176.300 -0.225 0.000 1.102 1080 D CA -2.134 51.770 54.000 -0.162 0.000 0.901 1080 D CB 2.025 42.775 40.800 -0.083 0.000 1.026 1080 D HN 0.187 nan 8.370 nan 0.000 0.515 1081 P HA -0.149 nan 4.420 nan 0.000 0.218 1081 P C 1.461 178.686 177.300 -0.125 0.000 1.148 1081 P CA 1.590 64.519 63.100 -0.284 0.000 0.822 1081 P CB 0.328 31.807 31.700 -0.370 0.000 0.784 1082 Q N 0.241 120.004 119.800 -0.062 0.000 1.975 1082 Q HA -0.184 4.156 4.340 0.000 0.000 0.205 1082 Q C 2.254 178.230 176.000 -0.039 0.000 0.990 1082 Q CA 1.832 57.620 55.803 -0.024 0.000 0.845 1082 Q CB -1.792 26.949 28.738 0.006 0.000 0.913 1082 Q HN 0.226 nan 8.270 nan 0.000 0.420 1083 L N -0.287 120.905 121.223 -0.050 0.000 2.017 1083 L HA -0.118 4.222 4.340 0.000 0.000 0.208 1083 L C 2.719 179.551 176.870 -0.064 0.000 1.073 1083 L CA 1.260 56.069 54.840 -0.051 0.000 0.745 1083 L CB -0.245 41.782 42.059 -0.054 0.000 0.894 1083 L HN 0.420 nan 8.230 nan 0.000 0.432 1084 L N -0.411 120.755 121.223 -0.096 0.000 2.465 1084 L HA 0.015 4.355 4.340 0.000 0.000 0.224 1084 L C 1.243 178.070 176.870 -0.072 0.000 1.145 1084 L CA 0.533 55.313 54.840 -0.101 0.000 0.834 1084 L CB -0.727 41.236 42.059 -0.160 0.000 0.944 1084 L HN 0.515 nan 8.230 nan 0.000 0.451 1085 G N 1.952 110.716 108.800 -0.060 0.000 2.272 1085 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 1085 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 1085 G C 0.274 175.162 174.900 -0.019 0.000 1.067 1085 G CA 0.446 45.526 45.100 -0.032 0.000 0.902 1085 G HN 0.570 nan 8.290 nan 0.000 0.500 1086 I N -3.538 117.008 120.570 -0.040 0.000 2.862 1086 I HA 0.387 4.557 4.170 0.000 0.000 0.285 1086 I C -1.534 174.580 176.117 -0.005 0.000 1.339 1086 I CA -2.652 58.654 61.300 0.010 0.000 1.002 1086 I CB 1.406 39.425 38.000 0.031 0.000 1.618 1086 I HN -0.119 nan 8.210 nan 0.000 0.593 1087 P HA -0.188 nan 4.420 nan 0.000 0.218 1087 P C 1.009 178.337 177.300 0.046 0.000 1.148 1087 P CA 1.455 64.568 63.100 0.022 0.000 0.822 1087 P CB 0.030 31.752 31.700 0.037 0.000 0.784 1088 D N -2.085 118.367 120.400 0.086 0.000 2.349 1088 D HA -0.168 4.472 4.640 0.000 0.000 0.224 1088 D C 1.705 178.071 176.300 0.110 0.000 1.029 1088 D CA 0.067 54.137 54.000 0.117 0.000 0.879 1088 D CB -1.191 39.697 40.800 0.148 0.000 0.906 1088 D HN 0.178 nan 8.370 nan 0.000 0.528 1089 Y N 0.896 121.096 120.300 -0.167 0.000 2.114 1089 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 1089 Y C 1.418 177.162 175.900 -0.260 0.000 1.165 1089 Y CA 1.730 59.552 58.100 -0.463 0.000 1.148 1089 Y CB -0.375 37.588 38.460 -0.828 0.000 0.972 1089 Y HN -0.126 nan 8.280 nan 0.000 0.504 1090 F N 0.282 120.212 119.950 -0.034 0.000 2.661 1090 F HA -0.051 4.476 4.527 0.000 0.000 0.298 1090 F C 1.901 177.658 175.800 -0.071 0.000 1.137 1090 F CA 0.712 58.664 58.000 -0.080 0.000 1.454 1090 F CB -0.633 38.379 39.000 0.020 0.000 1.103 1090 F HN 0.103 nan 8.300 nan 0.000 0.577 1091 D N -0.032 120.439 120.400 0.117 0.000 2.178 1091 D HA -0.100 4.540 4.640 0.000 0.000 0.202 1091 D C 2.376 178.703 176.300 0.046 0.000 0.974 1091 D CA 1.083 55.131 54.000 0.081 0.000 0.841 1091 D CB 0.110 40.958 40.800 0.080 0.000 0.953 1091 D HN 0.144 nan 8.370 nan 0.000 0.478 1092 I N 0.153 120.729 120.570 0.010 0.000 2.628 1092 I HA -0.004 4.166 4.170 0.000 0.000 0.255 1092 I C 0.780 176.860 176.117 -0.061 0.000 1.119 1092 I CA 0.508 61.816 61.300 0.013 0.000 1.448 1092 I CB -0.385 37.693 38.000 0.129 0.000 1.133 1092 I HN -0.245 nan 8.210 nan 0.000 0.438 1093 V N 3.622 123.397 119.914 -0.233 0.000 2.304 1093 V HA 0.215 4.335 4.120 0.000 0.000 0.269 1093 V C 1.201 177.266 176.094 -0.048 0.000 1.036 1093 V CA -0.425 61.729 62.300 -0.243 0.000 0.840 1093 V CB 1.309 32.711 31.823 -0.701 0.000 1.036 1093 V HN 0.164 nan 8.190 nan 0.000 0.466 1094 K N 1.827 122.227 120.400 0.000 0.000 2.243 1094 K HA 0.139 4.459 4.320 0.000 0.000 0.201 1094 K C 0.667 177.277 176.600 0.017 0.000 1.051 1094 K CA 0.495 56.793 56.287 0.018 0.000 0.970 1094 K CB 0.350 32.860 32.500 0.016 0.000 0.755 1094 K HN 0.540 nan 8.250 nan 0.000 0.465 1095 S N 2.403 118.123 115.700 0.033 0.000 2.252 1095 S HA 0.318 4.788 4.470 0.000 0.000 0.187 1095 S C -2.687 171.955 174.600 0.071 0.000 1.587 1095 S CA -1.245 56.977 58.200 0.038 0.000 1.215 1095 S CB 1.605 64.826 63.200 0.036 0.000 1.085 1095 S HN -0.046 nan 8.310 nan 0.000 0.466 1096 P HA 0.288 nan 4.420 nan 0.000 0.265 1096 P C -0.437 176.929 177.300 0.109 0.000 1.187 1096 P CA -0.109 63.109 63.100 0.196 0.000 0.766 1096 P CB 0.359 32.248 31.700 0.316 0.000 0.820 1097 M N 2.682 122.338 119.600 0.094 0.000 2.520 1097 M HA 0.477 4.958 4.480 0.000 0.000 0.283 1097 M C -1.949 174.370 176.300 0.031 0.000 1.237 1097 M CA -0.485 54.836 55.300 0.034 0.000 0.885 1097 M CB 2.150 34.738 32.600 -0.020 0.000 1.727 1097 M HN 0.514 nan 8.290 nan 0.000 0.468 1098 D N 2.168 122.573 120.400 0.009 0.000 2.692 1098 D HA 0.223 4.863 4.640 0.000 0.000 0.290 1098 D C -0.323 175.987 176.300 0.016 0.000 1.281 1098 D CA -0.548 53.469 54.000 0.027 0.000 0.804 1098 D CB 0.602 41.432 40.800 0.049 0.000 1.331 1098 D HN 0.660 nan 8.370 nan 0.000 0.432 1099 L N 0.548 121.803 121.223 0.052 0.000 2.083 1099 L HA -0.183 4.157 4.340 0.000 0.000 0.209 1099 L C 2.765 179.729 176.870 0.158 0.000 1.083 1099 L CA 2.135 57.035 54.840 0.100 0.000 0.752 1099 L CB -0.598 41.559 42.059 0.164 0.000 0.899 1099 L HN 0.576 nan 8.230 nan 0.000 0.433 1100 S N -1.450 114.345 115.700 0.158 0.000 2.355 1100 S HA -0.178 4.292 4.470 0.000 0.000 0.222 1100 S C 1.971 176.612 174.600 0.068 0.000 1.031 1100 S CA 1.564 59.841 58.200 0.128 0.000 0.993 1100 S CB -0.790 62.477 63.200 0.112 0.000 0.859 1100 S HN 0.329 nan 8.310 nan 0.000 0.453 1101 T N 2.878 117.463 114.554 0.052 0.000 2.720 1101 T HA 0.036 4.386 4.350 0.000 0.000 0.268 1101 T C 1.724 176.446 174.700 0.038 0.000 1.037 1101 T CA 1.702 63.819 62.100 0.028 0.000 1.144 1101 T CB -0.548 68.333 68.868 0.022 0.000 0.864 1101 T HN 0.426 nan 8.240 nan 0.000 0.444 1102 I N 0.745 121.361 120.570 0.076 0.000 2.315 1102 I HA -0.153 4.017 4.170 0.000 0.000 0.248 1102 I C 2.527 178.757 176.117 0.188 0.000 1.117 1102 I CA 1.118 62.519 61.300 0.169 0.000 1.404 1102 I CB -0.283 37.798 38.000 0.136 0.000 1.071 1102 I HN 0.157 nan 8.210 nan 0.000 0.419 1103 K N 1.690 122.161 120.400 0.119 0.000 2.026 1103 K HA -0.207 4.113 4.320 0.000 0.000 0.208 1103 K C 2.455 179.068 176.600 0.022 0.000 1.048 1103 K CA 2.210 58.540 56.287 0.071 0.000 0.929 1103 K CB -0.429 32.086 32.500 0.025 0.000 0.713 1103 K HN 0.161 nan 8.250 nan 0.000 0.439 1104 R N 1.510 122.010 120.500 0.001 0.000 2.083 1104 R HA -0.124 4.216 4.340 0.000 0.000 0.237 1104 R C 2.328 178.580 176.300 -0.081 0.000 1.137 1104 R CA 2.267 58.346 56.100 -0.035 0.000 0.951 1104 R CB -1.345 28.934 30.300 -0.034 0.000 0.851 1104 R HN 0.495 nan 8.270 nan 0.000 0.434 1105 K N -0.163 120.161 120.400 -0.127 0.000 2.097 1105 K HA -0.040 4.280 4.320 0.000 0.000 0.206 1105 K C 2.168 178.570 176.600 -0.329 0.000 1.049 1105 K CA 1.253 57.340 56.287 -0.334 0.000 0.933 1105 K CB -0.247 31.887 32.500 -0.610 0.000 0.717 1105 K HN 0.215 nan 8.250 nan 0.000 0.442 1106 L N 1.709 122.886 121.223 -0.076 0.000 2.093 1106 L HA -0.145 4.195 4.340 0.000 0.000 0.208 1106 L C 1.431 178.288 176.870 -0.022 0.000 1.085 1106 L CA 1.871 56.746 54.840 0.058 0.000 0.755 1106 L CB -0.367 41.770 42.059 0.129 0.000 0.904 1106 L HN 0.103 nan 8.230 nan 0.000 0.435 1107 D N -1.179 119.197 120.400 -0.038 0.000 2.117 1107 D HA -0.113 4.527 4.640 0.000 0.000 0.198 1107 D C 1.888 178.156 176.300 -0.052 0.000 0.982 1107 D CA 1.779 55.754 54.000 -0.042 0.000 0.828 1107 D CB -0.149 40.627 40.800 -0.041 0.000 0.967 1107 D HN 0.469 nan 8.370 nan 0.000 0.464 1108 T N -2.817 111.692 114.554 -0.075 0.000 3.169 1108 T HA 0.317 4.667 4.350 0.000 0.000 0.250 1108 T C 1.504 176.155 174.700 -0.081 0.000 1.111 1108 T CA 0.517 62.572 62.100 -0.076 0.000 1.010 1108 T CB 0.157 68.974 68.868 -0.086 0.000 0.984 1108 T HN 0.196 nan 8.240 nan 0.000 0.537 1109 G N 1.508 110.259 108.800 -0.083 0.000 2.176 1109 G HA2 -0.324 3.636 3.960 0.000 0.000 0.252 1109 G HA3 -0.324 3.636 3.960 0.000 0.000 0.252 1109 G C 0.405 175.246 174.900 -0.099 0.000 1.024 1109 G CA 0.430 45.492 45.100 -0.064 0.000 0.755 1109 G HN 0.608 nan 8.290 nan 0.000 0.507 1110 Q N -1.248 118.427 119.800 -0.207 0.000 2.444 1110 Q HA 0.178 4.518 4.340 0.000 0.000 0.206 1110 Q C -0.144 175.670 176.000 -0.309 0.000 0.948 1110 Q CA 0.237 55.879 55.803 -0.270 0.000 0.946 1110 Q CB 0.101 28.629 28.738 -0.350 0.000 1.027 1110 Q HN 0.602 nan 8.270 nan 0.000 0.513 1111 Y N 0.500 120.751 120.300 -0.082 0.000 2.353 1111 Y HA 0.165 4.715 4.550 0.000 0.000 0.340 1111 Y C 0.723 176.546 175.900 -0.128 0.000 0.972 1111 Y CA -0.878 57.141 58.100 -0.134 0.000 1.157 1111 Y CB 1.359 39.735 38.460 -0.141 0.000 1.157 1111 Y HN 0.040 nan 8.280 nan 0.000 0.495 1112 Q N 1.616 121.428 119.800 0.020 0.000 2.269 1112 Q HA 0.090 4.430 4.340 0.000 0.000 0.201 1112 Q C -0.387 175.626 176.000 0.023 0.000 0.946 1112 Q CA 0.792 56.617 55.803 0.038 0.000 0.877 1112 Q CB 0.688 29.461 28.738 0.058 0.000 0.963 1112 Q HN 0.722 nan 8.270 nan 0.000 0.472 1113 E N -0.201 119.888 120.200 -0.185 0.000 2.356 1113 E HA 0.204 4.554 4.350 0.000 0.000 0.275 1113 E C -2.285 173.978 176.600 -0.561 0.000 0.904 1113 E CA -2.098 54.090 56.400 -0.354 0.000 0.757 1113 E CB 2.242 31.885 29.700 -0.095 0.000 1.232 1113 E HN -0.269 nan 8.360 nan 0.000 0.442 1114 P HA -0.216 nan 4.420 nan 0.000 0.215 1114 P C 1.311 178.506 177.300 -0.174 0.000 1.157 1114 P CA 1.515 64.411 63.100 -0.340 0.000 0.874 1114 P CB -0.172 31.364 31.700 -0.273 0.000 0.790 1115 W N 0.437 121.710 121.300 -0.045 0.000 2.341 1115 W HA -0.177 4.483 4.660 0.000 0.000 0.283 1115 W C 1.335 177.854 176.519 -0.001 0.000 1.215 1115 W CA 0.903 58.256 57.345 0.013 0.000 1.211 1115 W CB -1.643 27.834 29.460 0.028 0.000 1.131 1115 W HN 0.132 nan 8.180 nan 0.000 0.552 1116 Q N 0.146 119.411 119.800 -0.890 0.000 2.119 1116 Q HA -0.236 4.104 4.340 0.000 0.000 0.201 1116 Q C 2.227 177.929 176.000 -0.497 0.000 0.972 1116 Q CA 2.148 57.480 55.803 -0.783 0.000 0.847 1116 Q CB -0.723 27.536 28.738 -0.798 0.000 0.903 1116 Q HN 0.437 nan 8.270 nan 0.000 0.433 1117 Y N 0.812 120.593 120.300 -0.865 0.000 2.133 1117 Y HA -0.213 4.337 4.550 0.000 0.000 0.287 1117 Y C 2.052 177.733 175.900 -0.365 0.000 1.134 1117 Y CA 1.168 58.665 58.100 -1.006 0.000 1.133 1117 Y CB -0.407 37.518 38.460 -0.891 0.000 0.987 1117 Y HN -0.184 nan 8.280 nan 0.000 0.502 1118 V N 1.026 120.826 119.914 -0.190 0.000 2.324 1118 V HA -0.351 3.769 4.120 0.000 0.000 0.250 1118 V C 2.039 178.165 176.094 0.053 0.000 1.060 1118 V CA 2.324 64.635 62.300 0.019 0.000 1.042 1118 V CB -0.791 31.236 31.823 0.341 0.000 0.650 1118 V HN 0.397 nan 8.190 nan 0.000 0.450 1119 D N -0.263 120.190 120.400 0.087 0.000 2.149 1119 D HA -0.153 4.487 4.640 0.000 0.000 0.198 1119 D C 1.964 178.267 176.300 0.006 0.000 0.990 1119 D CA 1.275 55.361 54.000 0.144 0.000 0.839 1119 D CB -0.318 40.618 40.800 0.226 0.000 0.948 1119 D HN 0.415 nan 8.370 nan 0.000 0.460 1120 D N -0.178 120.138 120.400 -0.140 0.000 2.117 1120 D HA -0.082 4.558 4.640 0.000 0.000 0.198 1120 D C 2.192 178.252 176.300 -0.401 0.000 0.982 1120 D CA 0.210 54.103 54.000 -0.177 0.000 0.828 1120 D CB -0.045 40.706 40.800 -0.083 0.000 0.967 1120 D HN 0.129 nan 8.370 nan 0.000 0.464 1121 I N -0.191 119.963 120.570 -0.693 0.000 2.127 1121 I HA -0.253 3.917 4.170 0.000 0.000 0.241 1121 I C 2.273 177.640 176.117 -1.250 0.000 1.075 1121 I CA 1.117 61.694 61.300 -1.205 0.000 1.334 1121 I CB -1.251 35.702 38.000 -1.745 0.000 1.040 1121 I HN 0.189 nan 8.210 nan 0.000 0.405 1122 W N 0.463 121.398 121.300 -0.608 0.000 2.402 1122 W HA -0.181 4.479 4.660 0.000 0.000 0.286 1122 W C 2.445 178.849 176.519 -0.191 0.000 1.221 1122 W CA 0.325 57.505 57.345 -0.274 0.000 1.257 1122 W CB -0.580 28.868 29.460 -0.020 0.000 1.120 1122 W HN 0.096 nan 8.180 nan 0.000 0.551 1123 L N 0.555 121.774 121.223 -0.006 0.000 2.046 1123 L HA -0.182 4.158 4.340 0.000 0.000 0.208 1123 L C 2.330 179.154 176.870 -0.078 0.000 1.077 1123 L CA 2.048 56.891 54.840 0.004 0.000 0.747 1123 L CB -0.969 41.090 42.059 -0.001 0.000 0.896 1123 L HN 0.133 nan 8.230 nan 0.000 0.432 1124 M N -1.768 117.672 119.600 -0.266 0.000 2.086 1124 M HA -0.232 4.248 4.480 0.000 0.000 0.261 1124 M C 2.098 178.264 176.300 -0.224 0.000 1.067 1124 M CA 1.901 57.044 55.300 -0.260 0.000 1.116 1124 M CB -0.216 32.117 32.600 -0.445 0.000 1.348 1124 M HN 0.233 nan 8.290 nan 0.000 0.407 1125 F N 1.373 121.040 119.950 -0.471 0.000 2.069 1125 F HA -0.217 4.310 4.527 0.000 0.000 0.298 1125 F C 2.385 177.796 175.800 -0.649 0.000 1.113 1125 F CA 1.310 58.800 58.000 -0.851 0.000 1.214 1125 F CB -1.822 36.504 39.000 -1.123 0.000 0.978 1125 F HN 0.302 nan 8.300 nan 0.000 0.474 1126 N N 0.556 119.295 118.700 0.064 0.000 2.149 1126 N HA -0.168 4.572 4.740 0.000 0.000 0.188 1126 N C 1.511 177.148 175.510 0.213 0.000 1.019 1126 N CA 1.074 54.307 53.050 0.305 0.000 0.857 1126 N CB -0.646 38.048 38.487 0.345 0.000 0.997 1126 N HN 0.271 nan 8.380 nan 0.000 0.426 1127 N N 1.251 120.026 118.700 0.125 0.000 2.104 1127 N HA -0.096 4.644 4.740 0.000 0.000 0.190 1127 N C 1.681 177.311 175.510 0.200 0.000 1.024 1127 N CA 1.316 54.450 53.050 0.139 0.000 0.853 1127 N CB -0.464 38.096 38.487 0.123 0.000 1.008 1127 N HN 0.254 nan 8.380 nan 0.000 0.424 1128 A N 0.475 123.382 122.820 0.145 0.000 1.873 1128 A HA -0.097 4.223 4.320 0.000 0.000 0.215 1128 A C 1.943 179.650 177.584 0.206 0.000 1.186 1128 A CA 0.907 53.051 52.037 0.178 0.000 0.616 1128 A CB -0.879 18.230 19.000 0.182 0.000 0.823 1128 A HN 0.325 nan 8.150 nan 0.000 0.442 1129 W N -0.395 120.945 121.300 0.067 0.000 2.342 1129 W HA -0.116 4.544 4.660 0.000 0.000 0.297 1129 W C 2.025 178.671 176.519 0.211 0.000 1.213 1129 W CA 1.206 58.522 57.345 -0.048 0.000 1.251 1129 W CB -1.186 28.196 29.460 -0.130 0.000 1.136 1129 W HN 0.417 nan 8.180 nan 0.000 0.526 1130 L N -0.468 121.001 121.223 0.410 0.000 2.027 1130 L HA -0.200 4.140 4.340 0.000 0.000 0.206 1130 L C 2.395 179.429 176.870 0.272 0.000 1.074 1130 L CA 1.965 56.986 54.840 0.302 0.000 0.745 1130 L CB -1.548 40.650 42.059 0.231 0.000 0.898 1130 L HN -0.005 nan 8.230 nan 0.000 0.433 1131 Y N 0.223 120.628 120.300 0.175 0.000 2.286 1131 Y HA 0.071 4.621 4.550 0.000 0.000 0.293 1131 Y C 0.905 176.909 175.900 0.173 0.000 1.124 1131 Y CA 0.472 58.657 58.100 0.141 0.000 1.178 1131 Y CB 0.059 38.612 38.460 0.154 0.000 1.010 1131 Y HN 0.254 nan 8.280 nan 0.000 0.536 1132 N N 1.629 120.473 118.700 0.240 0.000 2.473 1132 N HA 0.186 4.926 4.740 0.000 0.000 0.291 1132 N C -0.764 174.863 175.510 0.196 0.000 1.083 1132 N CA -0.416 52.744 53.050 0.185 0.000 0.951 1132 N CB 0.986 39.663 38.487 0.318 0.000 1.164 1132 N HN 0.208 nan 8.380 nan 0.000 0.480 1133 R N 1.082 121.597 120.500 0.025 0.000 2.623 1133 R HA -0.041 4.299 4.340 0.000 0.000 0.271 1133 R C 1.671 177.852 176.300 -0.199 0.000 1.043 1133 R CA 0.007 56.068 56.100 -0.066 0.000 1.083 1133 R CB 0.729 30.975 30.300 -0.089 0.000 0.974 1133 R HN 0.616 nan 8.270 nan 0.000 0.436 1134 K N 0.785 120.885 120.400 -0.500 0.000 2.442 1134 K HA -0.112 4.208 4.320 0.000 0.000 0.198 1134 K C 0.693 176.940 176.600 -0.588 0.000 1.044 1134 K CA 1.796 57.376 56.287 -1.177 0.000 0.948 1134 K CB 0.114 32.110 32.500 -0.841 0.000 0.762 1134 K HN 0.689 nan 8.250 nan 0.000 0.472 1135 T N -1.363 113.026 114.554 -0.274 0.000 3.069 1135 T HA 0.065 4.415 4.350 0.000 0.000 0.252 1135 T C 0.729 175.390 174.700 -0.066 0.000 1.053 1135 T CA -0.197 61.823 62.100 -0.133 0.000 0.964 1135 T CB 0.103 68.911 68.868 -0.100 0.000 1.005 1135 T HN 0.268 nan 8.240 nan 0.000 0.532 1136 S N 0.721 116.398 115.700 -0.038 0.000 2.601 1136 S HA 0.390 4.860 4.470 0.000 0.000 0.271 1136 S C 1.282 175.881 174.600 -0.002 0.000 1.305 1136 S CA -0.953 57.243 58.200 -0.005 0.000 1.022 1136 S CB 1.915 65.133 63.200 0.029 0.000 0.940 1136 S HN 0.369 nan 8.310 nan 0.000 0.525 1137 R N 0.892 121.327 120.500 -0.109 0.000 2.080 1137 R HA -0.100 4.241 4.340 0.000 0.000 0.236 1137 R C 1.796 177.863 176.300 -0.388 0.000 1.137 1137 R CA 2.032 57.946 56.100 -0.310 0.000 0.943 1137 R CB -0.960 29.086 30.300 -0.423 0.000 0.846 1137 R HN 0.668 nan 8.270 nan 0.000 0.431 1138 V N 0.370 120.157 119.914 -0.213 0.000 2.332 1138 V HA -0.280 3.840 4.120 0.000 0.000 0.248 1138 V C 2.059 178.269 176.094 0.192 0.000 1.055 1138 V CA 2.032 64.295 62.300 -0.063 0.000 1.038 1138 V CB -0.819 30.970 31.823 -0.057 0.000 0.651 1138 V HN 0.422 nan 8.190 nan 0.000 0.450 1139 Y N 1.731 122.100 120.300 0.115 0.000 2.128 1139 Y HA -0.318 4.232 4.550 0.000 0.000 0.284 1139 Y C 2.551 178.623 175.900 0.287 0.000 1.154 1139 Y CA 3.018 61.270 58.100 0.253 0.000 1.149 1139 Y CB -0.349 38.241 38.460 0.217 0.000 0.976 1139 Y HN 0.215 nan 8.280 nan 0.000 0.505 1140 K N -0.611 120.047 120.400 0.430 0.000 2.062 1140 K HA -0.161 4.159 4.320 0.000 0.000 0.205 1140 K C 1.778 178.604 176.600 0.375 0.000 1.051 1140 K CA 1.599 58.108 56.287 0.370 0.000 0.941 1140 K CB -1.718 30.938 32.500 0.260 0.000 0.719 1140 K HN 0.505 nan 8.250 nan 0.000 0.440 1141 Y N 0.565 120.968 120.300 0.171 0.000 2.102 1141 Y HA -0.277 4.274 4.550 0.000 0.000 0.280 1141 Y C 2.879 178.808 175.900 0.048 0.000 1.178 1141 Y CA 0.504 58.693 58.100 0.147 0.000 1.146 1141 Y CB -1.489 37.117 38.460 0.243 0.000 0.968 1141 Y HN 0.490 nan 8.280 nan 0.000 0.504 1142 C N -0.457 118.984 119.300 0.234 0.000 2.413 1142 C HA -0.212 4.248 4.460 0.000 0.000 0.276 1142 C C 2.985 177.755 174.990 -0.368 0.000 1.236 1142 C CA 1.834 60.689 59.018 -0.272 0.000 1.735 1142 C CB -1.281 26.223 27.740 -0.393 0.000 2.031 1142 C HN 0.574 nan 8.230 nan 0.000 0.474 1143 S N 0.481 116.234 115.700 0.090 0.000 2.370 1143 S HA -0.207 4.263 4.470 0.000 0.000 0.226 1143 S C 1.805 176.402 174.600 -0.006 0.000 1.033 1143 S CA 1.980 60.303 58.200 0.204 0.000 1.011 1143 S CB -0.455 62.906 63.200 0.268 0.000 0.852 1143 S HN 0.713 nan 8.310 nan 0.000 0.457 1144 K N 1.884 122.283 120.400 -0.001 0.000 2.032 1144 K HA 0.014 4.334 4.320 0.000 0.000 0.209 1144 K C 1.866 178.382 176.600 -0.140 0.000 1.048 1144 K CA 1.341 57.606 56.287 -0.036 0.000 0.927 1144 K CB -0.792 31.708 32.500 0.000 0.000 0.712 1144 K HN 0.312 nan 8.250 nan 0.000 0.441 1145 L N 0.543 121.609 121.223 -0.261 0.000 2.012 1145 L HA -0.236 4.105 4.340 0.000 0.000 0.210 1145 L C 2.591 179.198 176.870 -0.438 0.000 1.073 1145 L CA 1.801 56.448 54.840 -0.321 0.000 0.748 1145 L CB -0.929 40.882 42.059 -0.413 0.000 0.891 1145 L HN 0.412 nan 8.230 nan 0.000 0.431 1146 S N 0.061 115.216 115.700 -0.908 0.000 2.372 1146 S HA -0.315 4.155 4.470 0.000 0.000 0.227 1146 S C 2.132 176.647 174.600 -0.143 0.000 1.044 1146 S CA 2.213 59.934 58.200 -0.798 0.000 1.050 1146 S CB -0.215 62.699 63.200 -0.478 0.000 0.901 1146 S HN 0.536 nan 8.310 nan 0.000 0.447 1147 E N 0.387 120.546 120.200 -0.069 0.000 2.072 1147 E HA -0.024 4.326 4.350 0.000 0.000 0.191 1147 E C 2.237 178.861 176.600 0.041 0.000 0.985 1147 E CA 1.458 57.874 56.400 0.027 0.000 0.801 1147 E CB -1.350 28.363 29.700 0.022 0.000 0.750 1147 E HN 0.537 nan 8.360 nan 0.000 0.452 1148 V N -0.119 119.807 119.914 0.020 0.000 2.295 1148 V HA -0.172 3.949 4.120 0.000 0.000 0.246 1148 V C 2.336 178.490 176.094 0.100 0.000 1.049 1148 V CA 1.951 64.279 62.300 0.046 0.000 1.024 1148 V CB -0.637 31.206 31.823 0.033 0.000 0.648 1148 V HN 0.636 nan 8.190 nan 0.000 0.447 1149 F N 1.216 121.152 119.950 -0.024 0.000 2.095 1149 F HA -0.207 4.320 4.527 0.000 0.000 0.298 1149 F C 2.459 178.293 175.800 0.057 0.000 1.104 1149 F CA 2.165 60.171 58.000 0.010 0.000 1.232 1149 F CB -0.391 38.605 39.000 -0.007 0.000 0.987 1149 F HN 0.228 nan 8.300 nan 0.000 0.475 1150 E N -0.592 119.677 120.200 0.115 0.000 2.097 1150 E HA -0.334 4.017 4.350 0.000 0.000 0.196 1150 E C 2.380 178.969 176.600 -0.019 0.000 1.000 1150 E CA 1.603 58.048 56.400 0.076 0.000 0.804 1150 E CB -0.477 29.336 29.700 0.188 0.000 0.740 1150 E HN 0.672 nan 8.360 nan 0.000 0.454 1151 Q N 1.246 121.044 119.800 -0.005 0.000 2.119 1151 Q HA -0.184 4.156 4.340 0.000 0.000 0.201 1151 Q C 1.840 177.807 176.000 -0.054 0.000 0.972 1151 Q CA 1.327 57.121 55.803 -0.015 0.000 0.847 1151 Q CB -0.403 28.338 28.738 0.004 0.000 0.903 1151 Q HN 0.174 nan 8.270 nan 0.000 0.433 1152 E N -0.196 119.947 120.200 -0.095 0.000 2.046 1152 E HA -0.041 4.310 4.350 0.000 0.000 0.190 1152 E C 1.987 178.477 176.600 -0.183 0.000 0.982 1152 E CA 1.069 57.400 56.400 -0.115 0.000 0.800 1152 E CB -0.149 29.497 29.700 -0.090 0.000 0.756 1152 E HN 0.578 nan 8.360 nan 0.000 0.449 1153 I N 1.875 122.228 120.570 -0.362 0.000 2.500 1153 I HA -0.170 4.000 4.170 0.000 0.000 0.252 1153 I C 1.313 177.336 176.117 -0.156 0.000 1.142 1153 I CA 1.094 62.171 61.300 -0.372 0.000 1.451 1153 I CB -0.162 37.375 38.000 -0.772 0.000 1.093 1153 I HN -0.128 nan 8.210 nan 0.000 0.430 1154 D N 0.988 121.324 120.400 -0.106 0.000 2.103 1154 D HA -0.152 4.489 4.640 0.000 0.000 0.190 1154 D C -0.406 175.881 176.300 -0.020 0.000 0.997 1154 D CA 1.940 55.919 54.000 -0.035 0.000 0.833 1154 D CB -1.756 39.037 40.800 -0.012 0.000 0.961 1154 D HN 0.268 nan 8.370 nan 0.000 0.447 1155 P HA -0.064 nan 4.420 nan 0.000 0.218 1155 P C 1.643 178.937 177.300 -0.009 0.000 1.149 1155 P CA 0.587 63.680 63.100 -0.012 0.000 0.817 1155 P CB 0.133 31.824 31.700 -0.014 0.000 0.785 1156 V N -0.781 119.118 119.914 -0.025 0.000 2.358 1156 V HA -0.227 3.893 4.120 0.000 0.000 0.246 1156 V C 2.390 178.481 176.094 -0.004 0.000 1.047 1156 V CA 1.613 63.901 62.300 -0.021 0.000 1.035 1156 V CB -1.019 30.779 31.823 -0.043 0.000 0.658 1156 V HN 0.080 nan 8.190 nan 0.000 0.452 1157 M N -0.075 119.526 119.600 0.002 0.000 2.159 1157 M HA -0.180 4.300 4.480 0.000 0.000 0.263 1157 M C 2.581 178.910 176.300 0.049 0.000 1.063 1157 M CA 2.302 57.620 55.300 0.030 0.000 1.110 1157 M CB -1.565 31.062 32.600 0.045 0.000 1.374 1157 M HN 0.605 nan 8.290 nan 0.000 0.411 1158 Q N 0.348 120.170 119.800 0.037 0.000 2.096 1158 Q HA -0.068 4.272 4.340 0.000 0.000 0.204 1158 Q C 1.625 177.655 176.000 0.050 0.000 0.982 1158 Q CA 1.646 57.474 55.803 0.042 0.000 0.850 1158 Q CB -1.129 27.626 28.738 0.028 0.000 0.901 1158 Q HN 0.607 nan 8.270 nan 0.000 0.422 1159 S N 0.000 115.725 115.700 0.042 0.000 2.498 1159 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1159 S CA 0.000 58.229 58.200 0.048 0.000 1.107 1159 S CB 0.000 63.219 63.200 0.032 0.000 0.593 1159 S HN 0.000 nan 8.310 nan 0.000 0.517