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 1upr_1_A DATA FIRST_RESID 1047 DATA SEQUENCE LRRDPNLPVH IRGWLHKQDS SGLRLWKRRW FVLSGHCLFY YKDSREESVL DATA SEQUENCE GSVLLPSYNI RPDGPGAPRG RRFTFTAEHP GMRTYVLAAD TLEDLRGWLR DATA SEQUENCE ALGRASR 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 1047 L HA 0.000 nan 4.340 nan 0.000 0.249 1047 L C 0.000 177.012 176.870 0.236 0.000 1.165 1047 L CA 0.000 54.921 54.840 0.135 0.000 0.813 1047 L CB 0.000 42.110 42.059 0.084 0.000 0.961 1048 R N 1.517 122.146 120.500 0.216 0.000 2.562 1048 R HA 0.579 4.915 4.340 -0.007 0.000 0.298 1048 R C -0.634 175.695 176.300 0.049 0.000 0.961 1048 R CA -0.932 55.238 56.100 0.117 0.000 0.881 1048 R CB 2.877 33.202 30.300 0.041 0.000 1.159 1048 R HN 0.490 nan 8.270 nan 0.000 0.450 1049 R N 1.433 121.745 120.500 -0.314 0.000 2.390 1049 R HA 0.016 4.352 4.340 -0.007 0.000 0.291 1049 R C -0.608 175.550 176.300 -0.236 0.000 1.070 1049 R CA -0.297 55.443 56.100 -0.600 0.000 1.014 1049 R CB 0.738 30.397 30.300 -1.068 0.000 1.007 1049 R HN 0.474 nan 8.270 nan 0.000 0.466 1050 D N 5.731 126.044 120.400 -0.144 0.000 2.441 1050 D HA 0.160 4.796 4.640 -0.007 0.000 0.221 1050 D C -1.715 174.530 176.300 -0.091 0.000 1.156 1050 D CA -2.412 51.539 54.000 -0.082 0.000 0.896 1050 D CB 1.564 42.341 40.800 -0.038 0.000 1.028 1050 D HN 0.344 nan 8.370 nan 0.000 0.509 1051 P HA -0.165 nan 4.420 nan 0.000 0.220 1051 P C 0.182 177.444 177.300 -0.064 0.000 1.155 1051 P CA 1.104 64.156 63.100 -0.080 0.000 0.880 1051 P CB 0.205 31.864 31.700 -0.068 0.000 0.790 1052 N N -0.424 118.244 118.700 -0.053 0.000 2.758 1052 N HA 0.172 4.908 4.740 -0.007 0.000 0.293 1052 N C -0.273 175.209 175.510 -0.046 0.000 1.273 1052 N CA -0.001 53.022 53.050 -0.046 0.000 1.022 1052 N CB -0.166 38.299 38.487 -0.036 0.000 1.334 1052 N HN 0.136 nan 8.380 nan 0.000 0.519 1053 L N 0.821 122.010 121.223 -0.056 0.000 2.381 1053 L HA 0.590 4.926 4.340 -0.007 0.000 0.268 1053 L C -2.393 174.429 176.870 -0.080 0.000 0.997 1053 L CA -1.843 52.960 54.840 -0.061 0.000 0.818 1053 L CB 1.815 43.842 42.059 -0.052 0.000 1.310 1053 L HN -0.044 nan 8.230 nan 0.000 0.416 1054 P HA 0.260 nan 4.420 nan 0.000 0.272 1054 P C -1.318 175.858 177.300 -0.208 0.000 1.223 1054 P CA -0.288 62.731 63.100 -0.134 0.000 0.784 1054 P CB 0.794 32.411 31.700 -0.138 0.000 0.923 1055 V N 3.180 122.989 119.914 -0.175 0.000 2.459 1055 V HA 0.114 4.230 4.120 -0.007 0.000 0.295 1055 V C 1.256 177.235 176.094 -0.193 0.000 1.029 1055 V CA -0.342 61.860 62.300 -0.163 0.000 0.874 1055 V CB 1.086 32.884 31.823 -0.042 0.000 0.985 1055 V HN 0.654 nan 8.190 nan 0.000 0.438 1056 H N 3.839 122.902 119.070 -0.012 0.000 2.363 1056 H HA 0.295 4.848 4.556 -0.005 0.000 0.301 1056 H C 0.419 175.657 175.328 -0.151 0.000 1.074 1056 H CA 1.508 57.519 56.048 -0.062 0.000 1.354 1056 H CB 0.767 30.503 29.762 -0.043 0.000 1.397 1056 H HN 0.500 nan 8.280 nan 0.000 0.516 1057 I N -0.411 120.106 120.570 -0.088 0.000 2.897 1057 I HA 0.297 4.463 4.170 -0.007 0.000 0.299 1057 I C -1.409 174.538 176.117 -0.283 0.000 1.527 1057 I CA -0.843 60.268 61.300 -0.315 0.000 0.979 1057 I CB 2.173 39.769 38.000 -0.673 0.000 1.360 1057 I HN 0.132 nan 8.210 nan 0.000 0.495 1058 R N 4.603 124.941 120.500 -0.271 0.000 2.716 1058 R HA 0.891 5.227 4.340 -0.007 0.000 0.271 1058 R C -1.180 174.941 176.300 -0.298 0.000 1.028 1058 R CA -0.171 55.858 56.100 -0.118 0.000 0.883 1058 R CB 1.796 32.107 30.300 0.018 0.000 1.250 1058 R HN 1.208 nan 8.270 nan 0.000 0.465 1059 G N 0.124 108.424 108.800 -0.835 0.000 2.369 1059 G HA2 0.162 4.118 3.960 -0.007 0.000 0.293 1059 G HA3 0.162 4.118 3.960 -0.007 0.000 0.293 1059 G C -2.016 172.357 174.900 -0.879 0.000 1.301 1059 G CA -0.976 43.419 45.100 -1.174 0.000 0.913 1059 G HN 0.468 nan 8.290 nan 0.000 0.540 1060 W N -0.003 121.131 121.300 -0.277 0.000 2.216 1060 W HA 0.650 5.307 4.660 -0.005 0.000 0.326 1060 W C 0.611 177.133 176.519 0.006 0.000 1.319 1060 W CA -0.329 57.032 57.345 0.027 0.000 1.213 1060 W CB 0.785 30.337 29.460 0.153 0.000 1.171 1060 W HN 0.361 nan 8.180 nan 0.000 0.557 1061 L N 2.317 123.704 121.223 0.273 0.000 2.376 1061 L HA 0.387 4.723 4.340 -0.007 0.000 0.258 1061 L C -0.817 176.102 176.870 0.083 0.000 1.013 1061 L CA -1.388 53.450 54.840 -0.003 0.000 0.822 1061 L CB 2.093 43.772 42.059 -0.632 0.000 1.388 1061 L HN 0.325 nan 8.230 nan 0.000 0.413 1062 H N 0.844 119.967 119.070 0.089 0.000 2.473 1062 H HA 0.429 4.981 4.556 -0.006 0.000 0.327 1062 H C -0.748 174.749 175.328 0.282 0.000 1.105 1062 H CA -0.414 55.768 56.048 0.222 0.000 1.280 1062 H CB 1.604 31.471 29.762 0.174 0.000 1.450 1062 H HN 0.259 nan 8.280 nan 0.000 0.492 1063 K N 2.379 123.004 120.400 0.375 0.000 2.376 1063 K HA 0.240 4.556 4.320 -0.007 0.000 0.257 1063 K C -0.839 175.752 176.600 -0.015 0.000 0.939 1063 K CA -0.786 55.598 56.287 0.162 0.000 0.809 1063 K CB 1.386 33.931 32.500 0.076 0.000 1.121 1063 K HN 0.612 nan 8.250 nan 0.000 0.425 1064 Q N 2.902 122.446 119.800 -0.427 0.000 2.288 1064 Q HA 0.069 4.405 4.340 -0.007 0.000 0.254 1064 Q C -0.757 174.985 176.000 -0.430 0.000 0.932 1064 Q CA -0.514 54.784 55.803 -0.842 0.000 0.902 1064 Q CB 0.885 28.777 28.738 -1.410 0.000 1.203 1064 Q HN 0.564 nan 8.270 nan 0.000 0.415 1065 D N 2.020 122.211 120.400 -0.348 0.000 2.455 1065 D HA -0.042 4.594 4.640 -0.007 0.000 0.241 1065 D C 0.665 176.839 176.300 -0.210 0.000 1.138 1065 D CA 0.256 54.130 54.000 -0.210 0.000 0.877 1065 D CB 1.384 42.093 40.800 -0.152 0.000 1.187 1065 D HN 0.568 nan 8.370 nan 0.000 0.451 1066 S N 0.919 116.520 115.700 -0.165 0.000 2.372 1066 S HA -0.169 4.297 4.470 -0.007 0.000 0.227 1066 S C 1.474 175.995 174.600 -0.132 0.000 1.044 1066 S CA 1.945 60.052 58.200 -0.154 0.000 1.050 1066 S CB 0.115 63.239 63.200 -0.127 0.000 0.901 1066 S HN 0.712 nan 8.310 nan 0.000 0.447 1067 S N -1.558 114.076 115.700 -0.110 0.000 4.107 1067 S HA 0.677 5.143 4.470 -0.007 0.000 0.196 1067 S C 1.212 175.760 174.600 -0.087 0.000 1.125 1067 S CA 0.172 58.318 58.200 -0.090 0.000 1.614 1067 S CB -0.283 62.878 63.200 -0.066 0.000 1.234 1067 S HN 0.846 nan 8.310 nan 0.000 0.799 1068 G N 1.890 110.652 108.800 -0.063 0.000 2.602 1068 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.317 1068 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.317 1068 G C 0.582 175.450 174.900 -0.054 0.000 1.327 1068 G CA 0.573 45.642 45.100 -0.052 0.000 0.971 1068 G HN 1.186 nan 8.290 nan 0.000 0.540 1069 L N 0.728 121.922 121.223 -0.048 0.000 2.610 1069 L HA 0.233 4.569 4.340 -0.007 0.000 0.232 1069 L C 1.370 178.199 176.870 -0.067 0.000 1.149 1069 L CA 0.780 55.595 54.840 -0.042 0.000 0.872 1069 L CB -0.489 41.556 42.059 -0.022 0.000 0.992 1069 L HN 0.574 nan 8.230 nan 0.000 0.447 1070 R N 0.824 121.258 120.500 -0.110 0.000 3.264 1070 R HA -0.137 4.199 4.340 -0.007 0.000 0.251 1070 R C -0.490 175.659 176.300 -0.251 0.000 0.971 1070 R CA 0.155 56.138 56.100 -0.194 0.000 0.658 1070 R CB -1.609 28.588 30.300 -0.172 0.000 1.095 1070 R HN 0.225 nan 8.270 nan 0.000 0.443 1071 L N -0.606 120.503 121.223 -0.190 0.000 2.454 1071 L HA 0.373 4.709 4.340 -0.007 0.000 0.256 1071 L C 0.852 177.584 176.870 -0.230 0.000 1.136 1071 L CA -0.009 54.763 54.840 -0.114 0.000 0.804 1071 L CB 0.060 42.120 42.059 0.003 0.000 1.181 1071 L HN 0.103 nan 8.230 nan 0.000 0.469 1072 W N 1.163 122.485 121.300 0.036 0.000 2.349 1072 W HA 0.409 5.064 4.660 -0.007 0.000 0.309 1072 W C 0.188 176.783 176.519 0.127 0.000 1.083 1072 W CA -0.541 56.850 57.345 0.077 0.000 1.224 1072 W CB 0.913 30.418 29.460 0.075 0.000 1.256 1072 W HN 0.127 nan 8.180 nan 0.000 0.461 1073 K N 3.561 124.132 120.400 0.286 0.000 2.235 1073 K HA 0.354 4.670 4.320 -0.007 0.000 0.266 1073 K C -0.163 176.550 176.600 0.188 0.000 0.980 1073 K CA -1.128 55.282 56.287 0.205 0.000 0.849 1073 K CB 1.986 34.562 32.500 0.127 0.000 1.098 1073 K HN 0.471 nan 8.250 nan 0.000 0.445 1074 R N 3.614 124.159 120.500 0.075 0.000 2.267 1074 R HA 0.151 4.487 4.340 -0.007 0.000 0.319 1074 R C -0.452 176.008 176.300 0.267 0.000 1.067 1074 R CA -0.148 55.889 56.100 -0.103 0.000 0.936 1074 R CB 0.468 30.535 30.300 -0.389 0.000 1.006 1074 R HN 0.489 nan 8.270 nan 0.000 0.452 1075 R N 3.607 124.376 120.500 0.448 0.000 2.837 1075 R HA 0.229 4.565 4.340 -0.007 0.000 0.271 1075 R C -0.909 175.728 176.300 0.561 0.000 0.993 1075 R CA -0.694 55.700 56.100 0.489 0.000 0.931 1075 R CB 1.409 31.795 30.300 0.144 0.000 1.206 1075 R HN 0.656 nan 8.270 nan 0.000 0.474 1076 W N 3.391 124.741 121.300 0.084 0.000 2.358 1076 W HA 0.325 4.981 4.660 -0.008 0.000 0.307 1076 W C -1.416 175.136 176.519 0.055 0.000 1.203 1076 W CA -0.317 56.941 57.345 -0.145 0.000 1.279 1076 W CB 0.427 29.610 29.460 -0.461 0.000 1.264 1076 W HN 0.359 nan 8.180 nan 0.000 0.474 1077 F N 4.113 123.925 119.950 -0.229 0.000 2.450 1077 F HA 0.495 5.018 4.527 -0.007 0.000 0.332 1077 F C -0.070 175.821 175.800 0.151 0.000 1.093 1077 F CA -0.681 57.347 58.000 0.047 0.000 1.003 1077 F CB 1.689 40.593 39.000 -0.160 0.000 1.151 1077 F HN -0.146 nan 8.300 nan 0.000 0.474 1078 V N 4.363 124.592 119.914 0.524 0.000 2.686 1078 V HA 0.366 4.482 4.120 -0.007 0.000 0.306 1078 V C -0.946 175.454 176.094 0.510 0.000 1.065 1078 V CA -0.841 61.738 62.300 0.465 0.000 0.894 1078 V CB 2.257 34.364 31.823 0.473 0.000 1.004 1078 V HN 0.606 nan 8.190 nan 0.000 0.424 1079 L N 4.004 125.460 121.223 0.388 0.000 2.295 1079 L HA 0.687 5.023 4.340 -0.007 0.000 0.281 1079 L C -0.185 176.866 176.870 0.302 0.000 1.018 1079 L CA 0.107 55.164 54.840 0.362 0.000 0.841 1079 L CB 1.435 43.678 42.059 0.307 0.000 1.218 1079 L HN 0.734 nan 8.230 nan 0.000 0.424 1080 S N 3.746 119.661 115.700 0.358 0.000 2.659 1080 S HA 0.780 5.246 4.470 -0.007 0.000 0.312 1080 S C 0.290 175.044 174.600 0.258 0.000 1.114 1080 S CA 0.408 58.745 58.200 0.228 0.000 1.063 1080 S CB 1.214 64.547 63.200 0.222 0.000 0.996 1080 S HN 1.146 nan 8.310 nan 0.000 0.478 1081 G N 4.483 113.383 108.800 0.166 0.000 2.531 1081 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.274 1081 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.274 1081 G C 0.089 175.159 174.900 0.282 0.000 1.159 1081 G CA 0.387 45.573 45.100 0.143 0.000 0.969 1081 G HN 0.924 nan 8.290 nan 0.000 0.554 1082 H N -0.158 119.002 119.070 0.150 0.000 2.507 1082 H HA 0.439 4.992 4.556 -0.005 0.000 0.294 1082 H C 0.333 175.685 175.328 0.041 0.000 1.064 1082 H CA -0.292 55.810 56.048 0.090 0.000 1.138 1082 H CB 0.008 29.804 29.762 0.057 0.000 1.515 1082 H HN 0.499 nan 8.280 nan 0.000 0.547 1083 C N 1.256 120.642 119.300 0.143 0.000 2.529 1083 C HA 0.435 4.891 4.460 -0.007 0.000 0.329 1083 C C -0.270 174.621 174.990 -0.164 0.000 1.194 1083 C CA -0.955 57.994 59.018 -0.115 0.000 1.779 1083 C CB 1.595 29.147 27.740 -0.313 0.000 2.322 1083 C HN 0.337 nan 8.230 nan 0.000 0.500 1084 L N 2.429 123.440 121.223 -0.352 0.000 2.313 1084 L HA 0.736 5.072 4.340 -0.007 0.000 0.283 1084 L C -1.152 175.497 176.870 -0.369 0.000 1.013 1084 L CA 0.111 54.874 54.840 -0.127 0.000 0.816 1084 L CB 0.271 42.301 42.059 -0.047 0.000 1.236 1084 L HN 0.599 nan 8.230 nan 0.000 0.419 1085 F N 4.631 124.649 119.950 0.113 0.000 2.561 1085 F HA 0.649 5.173 4.527 -0.004 0.000 0.321 1085 F C -0.597 175.136 175.800 -0.111 0.000 1.065 1085 F CA -0.561 57.392 58.000 -0.079 0.000 0.934 1085 F CB 1.655 40.595 39.000 -0.099 0.000 1.215 1085 F HN 0.482 nan 8.300 nan 0.000 0.471 1086 Y N -0.413 119.675 120.300 -0.354 0.000 2.553 1086 Y HA 0.830 5.377 4.550 -0.006 0.000 0.347 1086 Y C -2.024 173.544 175.900 -0.552 0.000 1.019 1086 Y CA -1.884 55.861 58.100 -0.593 0.000 1.032 1086 Y CB 1.195 38.802 38.460 -1.422 0.000 1.284 1086 Y HN 0.542 nan 8.280 nan 0.000 0.466 1087 Y N 0.189 120.511 120.300 0.036 0.000 2.705 1087 Y HA 0.440 4.985 4.550 -0.008 0.000 0.332 1087 Y C 1.115 177.105 175.900 0.150 0.000 1.157 1087 Y CA -1.618 56.521 58.100 0.065 0.000 1.091 1087 Y CB 1.639 40.141 38.460 0.071 0.000 1.301 1087 Y HN 0.684 nan 8.280 nan 0.000 0.488 1088 K N -0.157 120.431 120.400 0.314 0.000 2.062 1088 K HA -0.076 4.240 4.320 -0.007 0.000 0.205 1088 K C -0.695 176.097 176.600 0.320 0.000 1.051 1088 K CA 2.065 58.516 56.287 0.274 0.000 0.941 1088 K CB 0.000 32.612 32.500 0.187 0.000 0.719 1088 K HN 0.877 nan 8.250 nan 0.000 0.440 1089 D N -2.873 117.624 120.400 0.163 0.000 2.759 1089 D HA -0.023 4.613 4.640 -0.007 0.000 0.321 1089 D C 0.201 176.147 176.300 -0.590 0.000 1.267 1089 D CA -0.368 53.618 54.000 -0.024 0.000 0.933 1089 D CB 0.775 41.627 40.800 0.087 0.000 1.431 1089 D HN -0.102 nan 8.370 nan 0.000 0.504 1090 S N -1.174 113.850 115.700 -1.127 0.000 2.595 1090 S HA -0.073 4.393 4.470 -0.007 0.000 0.235 1090 S C 1.296 175.256 174.600 -1.066 0.000 0.974 1090 S CA 0.208 57.165 58.200 -2.071 0.000 0.942 1090 S CB -0.509 61.449 63.200 -2.069 0.000 0.766 1090 S HN 0.457 nan 8.310 nan 0.000 0.536 1091 R N 1.034 121.161 120.500 -0.621 0.000 2.235 1091 R HA 0.086 4.422 4.340 -0.007 0.000 0.213 1091 R C 0.139 176.155 176.300 -0.474 0.000 1.059 1091 R CA 0.733 56.584 56.100 -0.416 0.000 0.997 1091 R CB -0.379 29.775 30.300 -0.244 0.000 0.884 1091 R HN 0.535 nan 8.270 nan 0.000 0.462 1092 E N -0.351 119.432 120.200 -0.695 0.000 2.297 1092 E HA -0.286 4.060 4.350 -0.007 0.000 0.228 1092 E C 0.106 176.313 176.600 -0.654 0.000 1.213 1092 E CA 0.492 56.153 56.400 -1.231 0.000 0.712 1092 E CB -0.779 28.362 29.700 -0.932 0.000 1.202 1092 E HN 0.448 nan 8.360 nan 0.000 0.376 1093 E N 0.046 120.106 120.200 -0.234 0.000 2.033 1093 E HA 0.041 4.387 4.350 -0.007 0.000 0.194 1093 E C 0.118 176.817 176.600 0.165 0.000 0.960 1093 E CA 0.899 57.285 56.400 -0.023 0.000 0.842 1093 E CB 0.394 30.075 29.700 -0.031 0.000 0.816 1093 E HN 0.257 nan 8.360 nan 0.000 0.468 1094 S N 0.846 116.670 115.700 0.207 0.000 2.442 1094 S HA 0.393 4.859 4.470 -0.007 0.000 0.297 1094 S C -0.263 174.390 174.600 0.089 0.000 1.131 1094 S CA -0.946 57.338 58.200 0.140 0.000 1.092 1094 S CB 1.807 65.042 63.200 0.058 0.000 0.998 1094 S HN 0.055 nan 8.310 nan 0.000 0.478 1095 V N 4.563 124.417 119.914 -0.100 0.000 2.599 1095 V HA 0.033 4.149 4.120 -0.007 0.000 0.300 1095 V C 1.111 176.997 176.094 -0.345 0.000 1.034 1095 V CA 0.225 62.257 62.300 -0.447 0.000 1.115 1095 V CB 0.052 31.684 31.823 -0.318 0.000 0.934 1095 V HN 0.926 nan 8.190 nan 0.000 0.485 1096 L N 3.915 124.829 121.223 -0.515 0.000 2.357 1096 L HA 0.461 4.797 4.340 -0.007 0.000 0.211 1096 L C 1.042 177.558 176.870 -0.591 0.000 1.075 1096 L CA 0.846 55.443 54.840 -0.405 0.000 0.830 1096 L CB 0.031 41.953 42.059 -0.229 0.000 0.996 1096 L HN 0.806 nan 8.230 nan 0.000 0.467 1097 G N -0.822 107.340 108.800 -1.063 0.000 2.576 1097 G HA2 0.542 4.498 3.960 -0.007 0.000 0.290 1097 G HA3 0.542 4.498 3.960 -0.007 0.000 0.290 1097 G C -1.541 172.995 174.900 -0.607 0.000 1.442 1097 G CA -0.087 44.535 45.100 -0.795 0.000 0.792 1097 G HN -0.021 nan 8.290 nan 0.000 0.491 1098 S N -1.745 113.805 115.700 -0.250 0.000 2.570 1098 S HA 0.810 5.276 4.470 -0.007 0.000 0.270 1098 S C -1.372 173.105 174.600 -0.204 0.000 1.149 1098 S CA -0.831 57.192 58.200 -0.295 0.000 0.837 1098 S CB 1.902 64.938 63.200 -0.274 0.000 1.124 1098 S HN 1.402 nan 8.310 nan 0.000 0.465 1099 V N 1.517 121.229 119.914 -0.336 0.000 2.733 1099 V HA 0.518 4.634 4.120 -0.007 0.000 0.306 1099 V C -1.085 174.876 176.094 -0.222 0.000 1.084 1099 V CA -0.670 61.473 62.300 -0.261 0.000 0.905 1099 V CB 1.594 33.119 31.823 -0.496 0.000 1.010 1099 V HN 0.905 nan 8.190 nan 0.000 0.424 1100 L N 5.130 126.318 121.223 -0.058 0.000 2.312 1100 L HA 0.364 4.700 4.340 -0.007 0.000 0.287 1100 L C 0.865 177.779 176.870 0.073 0.000 1.091 1100 L CA 0.234 55.079 54.840 0.009 0.000 0.846 1100 L CB 0.565 42.662 42.059 0.064 0.000 1.219 1100 L HN 0.551 nan 8.230 nan 0.000 0.439 1101 L N 6.776 128.013 121.223 0.023 0.000 2.083 1101 L HA -0.007 4.329 4.340 -0.007 0.000 0.209 1101 L C -0.431 176.485 176.870 0.076 0.000 1.083 1101 L CA 1.428 56.293 54.840 0.042 0.000 0.752 1101 L CB -2.053 40.007 42.059 0.002 0.000 0.899 1101 L HN 0.497 nan 8.230 nan 0.000 0.433 1102 P HA -0.150 nan 4.420 nan 0.000 0.217 1102 P C 1.734 179.000 177.300 -0.058 0.000 1.148 1102 P CA 1.729 64.805 63.100 -0.040 0.000 0.828 1102 P CB -0.045 31.640 31.700 -0.025 0.000 0.783 1103 S N -3.396 112.266 115.700 -0.063 0.000 2.436 1103 S HA -0.084 4.382 4.470 -0.007 0.000 0.228 1103 S C 0.762 175.079 174.600 -0.471 0.000 1.014 1103 S CA 0.412 58.415 58.200 -0.328 0.000 0.950 1103 S CB -1.150 61.824 63.200 -0.377 0.000 0.784 1103 S HN 0.056 nan 8.310 nan 0.000 0.504 1104 Y N 2.441 122.621 120.300 -0.200 0.000 2.357 1104 Y HA 0.386 4.932 4.550 -0.007 0.000 0.340 1104 Y C 0.597 176.495 175.900 -0.003 0.000 1.260 1104 Y CA -0.368 57.700 58.100 -0.054 0.000 1.425 1104 Y CB 0.268 38.743 38.460 0.025 0.000 1.326 1104 Y HN 0.079 nan 8.280 nan 0.000 0.580 1105 N N 2.040 120.880 118.700 0.233 0.000 2.417 1105 N HA 0.431 5.167 4.740 -0.007 0.000 0.274 1105 N C -1.529 174.109 175.510 0.213 0.000 0.987 1105 N CA -0.327 52.829 53.050 0.177 0.000 0.912 1105 N CB 0.682 39.257 38.487 0.147 0.000 1.177 1105 N HN 0.364 nan 8.380 nan 0.000 0.490 1106 I N 3.326 123.999 120.570 0.171 0.000 2.389 1106 I HA 0.497 4.663 4.170 -0.007 0.000 0.288 1106 I C -0.205 176.010 176.117 0.164 0.000 0.999 1106 I CA -0.715 60.701 61.300 0.193 0.000 1.129 1106 I CB 1.153 39.265 38.000 0.187 0.000 1.288 1106 I HN 0.273 nan 8.210 nan 0.000 0.444 1107 R N 5.613 126.232 120.500 0.197 0.000 2.698 1107 R HA 0.519 4.855 4.340 -0.007 0.000 0.275 1107 R C -3.019 173.405 176.300 0.207 0.000 1.001 1107 R CA -2.071 54.123 56.100 0.155 0.000 0.896 1107 R CB 1.855 32.224 30.300 0.115 0.000 1.218 1107 R HN 0.196 nan 8.270 nan 0.000 0.462 1108 P HA 0.067 nan 4.420 nan 0.000 0.271 1108 P C -0.347 177.043 177.300 0.150 0.000 1.216 1108 P CA -0.074 63.127 63.100 0.167 0.000 0.771 1108 P CB 0.578 32.333 31.700 0.091 0.000 0.864 1109 D N 1.663 122.162 120.400 0.164 0.000 2.363 1109 D HA 0.146 4.782 4.640 -0.007 0.000 0.226 1109 D C 1.344 177.694 176.300 0.084 0.000 1.020 1109 D CA 1.033 55.101 54.000 0.113 0.000 0.892 1109 D CB -0.308 40.556 40.800 0.107 0.000 0.900 1109 D HN 0.634 nan 8.370 nan 0.000 0.531 1110 G N 1.446 110.299 108.800 0.089 0.000 2.748 1110 G HA2 -0.156 3.800 3.960 -0.007 0.000 0.484 1110 G HA3 -0.156 3.800 3.960 -0.007 0.000 0.484 1110 G C -2.476 172.459 174.900 0.058 0.000 1.342 1110 G CA -0.743 44.396 45.100 0.066 0.000 0.861 1110 G HN 0.061 nan 8.290 nan 0.000 0.533 1111 P HA 0.522 nan 4.420 nan 0.000 0.276 1111 P C 0.833 178.131 177.300 -0.003 0.000 1.252 1111 P CA 1.236 64.352 63.100 0.026 0.000 0.802 1111 P CB 1.068 32.785 31.700 0.029 0.000 1.035 1112 G N 0.275 109.053 108.800 -0.036 0.000 2.148 1112 G HA2 0.012 3.968 3.960 -0.007 0.000 0.203 1112 G HA3 0.012 3.968 3.960 -0.007 0.000 0.203 1112 G C 0.565 175.426 174.900 -0.066 0.000 0.993 1112 G CA 0.253 45.326 45.100 -0.046 0.000 0.661 1112 G HN 0.948 nan 8.290 nan 0.000 0.518 1113 A N -0.291 122.469 122.820 -0.100 0.000 2.704 1113 A HA -0.077 4.239 4.320 -0.007 0.000 0.299 1113 A C 0.273 177.824 177.584 -0.054 0.000 1.507 1113 A CA 1.816 53.784 52.037 -0.115 0.000 0.776 1113 A CB -1.270 17.634 19.000 -0.161 0.000 1.027 1113 A HN 0.951 nan 8.150 nan 0.000 0.475 1114 P HA -0.157 nan 4.420 nan 0.000 0.223 1114 P C 1.065 178.382 177.300 0.028 0.000 1.144 1114 P CA 1.145 64.248 63.100 0.005 0.000 0.783 1114 P CB -0.008 31.702 31.700 0.017 0.000 0.771 1115 R N -1.399 119.129 120.500 0.046 0.000 2.334 1115 R HA 0.252 4.587 4.340 -0.007 0.000 0.216 1115 R C 1.367 177.749 176.300 0.137 0.000 0.905 1115 R CA 0.679 56.852 56.100 0.123 0.000 1.064 1115 R CB 0.061 30.501 30.300 0.233 0.000 1.046 1115 R HN 0.224 nan 8.270 nan 0.000 0.508 1116 G N 1.213 110.029 108.800 0.028 0.000 2.195 1116 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.224 1116 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.224 1116 G C 0.094 174.913 174.900 -0.134 0.000 0.990 1116 G CA -0.421 44.676 45.100 -0.005 0.000 0.639 1116 G HN 0.245 nan 8.290 nan 0.000 0.514 1117 R N -0.187 120.171 120.500 -0.236 0.000 2.771 1117 R HA 0.646 4.982 4.340 -0.007 0.000 0.274 1117 R C 0.120 176.196 176.300 -0.374 0.000 0.987 1117 R CA -1.030 54.820 56.100 -0.416 0.000 0.908 1117 R CB 1.505 31.341 30.300 -0.774 0.000 1.213 1117 R HN 0.175 nan 8.270 nan 0.000 0.468 1118 R N 0.741 120.955 120.500 -0.478 0.000 2.583 1118 R HA 0.268 4.604 4.340 -0.007 0.000 0.268 1118 R C -0.402 175.604 176.300 -0.490 0.000 1.101 1118 R CA -0.389 55.307 56.100 -0.674 0.000 1.180 1118 R CB 0.179 29.727 30.300 -1.254 0.000 1.128 1118 R HN 0.517 nan 8.270 nan 0.000 0.568 1119 F N -1.354 118.575 119.950 -0.036 0.000 3.074 1119 F HA -0.237 4.286 4.527 -0.007 0.000 0.287 1119 F C 0.467 176.323 175.800 0.094 0.000 0.932 1119 F CA 0.810 58.824 58.000 0.023 0.000 0.995 1119 F CB -2.966 36.043 39.000 0.015 0.000 0.966 1119 F HN 0.579 nan 8.300 nan 0.000 0.721 1120 T N -0.950 113.725 114.554 0.202 0.000 2.929 1120 T HA 0.849 5.195 4.350 -0.007 0.000 0.284 1120 T C -0.452 174.452 174.700 0.341 0.000 1.014 1120 T CA -0.435 61.785 62.100 0.200 0.000 1.051 1120 T CB 2.845 71.765 68.868 0.086 0.000 1.028 1120 T HN 0.546 nan 8.240 nan 0.000 0.485 1121 F N -1.702 118.288 119.950 0.067 0.000 2.662 1121 F HA 0.812 5.334 4.527 -0.007 0.000 0.312 1121 F C -0.934 174.905 175.800 0.064 0.000 1.113 1121 F CA -1.231 56.803 58.000 0.057 0.000 0.951 1121 F CB 1.200 40.222 39.000 0.035 0.000 1.344 1121 F HN 0.610 nan 8.300 nan 0.000 0.462 1122 T N 1.422 116.062 114.554 0.144 0.000 2.848 1122 T HA 0.782 5.128 4.350 -0.007 0.000 0.285 1122 T C -1.017 173.776 174.700 0.155 0.000 0.995 1122 T CA -0.547 61.595 62.100 0.072 0.000 0.970 1122 T CB 1.522 70.442 68.868 0.087 0.000 0.976 1122 T HN 0.978 nan 8.240 nan 0.000 0.441 1123 A N 3.365 126.281 122.820 0.159 0.000 2.291 1123 A HA 0.796 5.112 4.320 -0.007 0.000 0.311 1123 A C -0.428 177.428 177.584 0.454 0.000 1.224 1123 A CA -0.759 51.446 52.037 0.280 0.000 0.821 1123 A CB 0.562 19.641 19.000 0.131 0.000 1.172 1123 A HN 0.833 nan 8.150 nan 0.000 0.494 1124 E N 1.241 121.715 120.200 0.458 0.000 2.413 1124 E HA 0.725 5.071 4.350 -0.007 0.000 0.277 1124 E C -1.187 175.471 176.600 0.098 0.000 0.958 1124 E CA -0.753 55.821 56.400 0.290 0.000 0.779 1124 E CB 1.274 31.060 29.700 0.144 0.000 1.278 1124 E HN 0.609 nan 8.360 nan 0.000 0.456 1125 H N -0.074 118.853 119.070 -0.239 0.000 3.154 1125 H HA 0.385 4.938 4.556 -0.006 0.000 0.330 1125 H C -2.768 172.443 175.328 -0.195 0.000 1.033 1125 H CA -1.629 54.243 56.048 -0.294 0.000 1.393 1125 H CB 1.740 31.164 29.762 -0.563 0.000 1.951 1125 H HN 0.463 nan 8.280 nan 0.000 0.466 1126 P HA 0.136 nan 4.420 nan 0.000 0.261 1126 P C 0.885 178.032 177.300 -0.254 0.000 1.173 1126 P CA 2.016 64.932 63.100 -0.306 0.000 0.760 1126 P CB 0.557 32.071 31.700 -0.310 0.000 0.783 1127 G N 1.528 110.249 108.800 -0.131 0.000 2.199 1127 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.254 1127 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.254 1127 G C 0.078 174.956 174.900 -0.036 0.000 0.982 1127 G CA 0.014 45.069 45.100 -0.075 0.000 0.632 1127 G HN 0.478 nan 8.290 nan 0.000 0.529 1128 M N -0.570 119.005 119.600 -0.041 0.000 2.761 1128 M HA 0.488 4.964 4.480 -0.007 0.000 0.305 1128 M C 0.592 176.923 176.300 0.052 0.000 1.235 1128 M CA -1.012 54.301 55.300 0.021 0.000 0.850 1128 M CB 1.773 34.376 32.600 0.005 0.000 1.744 1128 M HN 0.156 nan 8.290 nan 0.000 0.480 1129 R N 0.759 121.327 120.500 0.114 0.000 2.522 1129 R HA 0.137 4.473 4.340 -0.007 0.000 0.284 1129 R C -0.999 175.355 176.300 0.091 0.000 1.032 1129 R CA 0.423 56.539 56.100 0.026 0.000 1.049 1129 R CB 0.468 30.720 30.300 -0.081 0.000 0.956 1129 R HN 0.613 nan 8.270 nan 0.000 0.422 1130 T N 4.838 119.377 114.554 -0.025 0.000 2.856 1130 T HA 0.208 4.553 4.350 -0.007 0.000 0.292 1130 T C -0.986 173.629 174.700 -0.143 0.000 0.980 1130 T CA 0.108 62.235 62.100 0.045 0.000 1.091 1130 T CB 0.305 69.175 68.868 0.003 0.000 0.936 1130 T HN 0.361 nan 8.240 nan 0.000 0.503 1131 Y N 1.404 121.719 120.300 0.026 0.000 2.331 1131 Y HA 0.493 5.040 4.550 -0.006 0.000 0.338 1131 Y C 0.002 175.809 175.900 -0.155 0.000 0.992 1131 Y CA -0.991 57.055 58.100 -0.091 0.000 1.121 1131 Y CB 1.282 39.656 38.460 -0.143 0.000 1.184 1131 Y HN 0.280 nan 8.280 nan 0.000 0.469 1132 V N 6.135 126.004 119.914 -0.074 0.000 2.347 1132 V HA 0.444 4.559 4.120 -0.007 0.000 0.280 1132 V C -0.280 175.734 176.094 -0.133 0.000 1.021 1132 V CA -0.675 61.552 62.300 -0.122 0.000 0.847 1132 V CB 0.729 32.456 31.823 -0.159 0.000 0.990 1132 V HN 0.601 nan 8.190 nan 0.000 0.444 1133 L N 3.750 124.765 121.223 -0.346 0.000 2.323 1133 L HA 0.997 5.333 4.340 -0.007 0.000 0.265 1133 L C -0.077 176.602 176.870 -0.318 0.000 1.012 1133 L CA -0.825 53.722 54.840 -0.488 0.000 0.820 1133 L CB 2.212 43.562 42.059 -1.182 0.000 1.334 1133 L HN 0.646 nan 8.230 nan 0.000 0.427 1134 A N 0.984 123.741 122.820 -0.105 0.000 2.381 1134 A HA 0.859 5.175 4.320 -0.007 0.000 0.299 1134 A C -0.679 176.981 177.584 0.128 0.000 1.049 1134 A CA -0.413 51.611 52.037 -0.021 0.000 0.715 1134 A CB 1.582 20.378 19.000 -0.341 0.000 1.222 1134 A HN 0.752 nan 8.150 nan 0.000 0.428 1135 A N 1.107 124.085 122.820 0.263 0.000 2.279 1135 A HA 0.600 4.916 4.320 -0.007 0.000 0.303 1135 A C 0.321 178.062 177.584 0.263 0.000 1.108 1135 A CA -0.334 51.844 52.037 0.234 0.000 0.830 1135 A CB 0.345 19.462 19.000 0.194 0.000 1.106 1135 A HN 0.727 nan 8.150 nan 0.000 0.493 1136 D N -0.414 120.119 120.400 0.221 0.000 2.213 1136 D HA 0.055 4.691 4.640 -0.007 0.000 0.205 1136 D C 0.854 177.282 176.300 0.213 0.000 0.961 1136 D CA 2.054 56.188 54.000 0.224 0.000 0.853 1136 D CB 0.173 41.094 40.800 0.201 0.000 0.967 1136 D HN 0.751 nan 8.370 nan 0.000 0.496 1137 T N -2.800 111.701 114.554 -0.090 0.000 2.864 1137 T HA 0.276 4.622 4.350 -0.007 0.000 0.299 1137 T C 0.746 174.794 174.700 -1.087 0.000 1.166 1137 T CA -0.807 60.975 62.100 -0.529 0.000 1.007 1137 T CB 1.639 70.386 68.868 -0.201 0.000 1.219 1137 T HN -0.177 nan 8.240 nan 0.000 0.506 1138 L N 0.963 121.359 121.223 -1.378 0.000 2.079 1138 L HA 0.040 4.376 4.340 -0.007 0.000 0.210 1138 L C 2.526 179.162 176.870 -0.392 0.000 1.081 1138 L CA 2.426 56.749 54.840 -0.863 0.000 0.752 1138 L CB -0.877 40.923 42.059 -0.431 0.000 0.896 1138 L HN 0.984 nan 8.230 nan 0.000 0.433 1139 E N -0.998 119.032 120.200 -0.283 0.000 2.077 1139 E HA -0.240 4.106 4.350 -0.007 0.000 0.193 1139 E C 1.687 178.209 176.600 -0.131 0.000 0.989 1139 E CA 1.488 57.792 56.400 -0.159 0.000 0.800 1139 E CB -0.106 29.531 29.700 -0.105 0.000 0.746 1139 E HN 0.560 nan 8.360 nan 0.000 0.452 1140 D N 0.583 120.915 120.400 -0.113 0.000 2.117 1140 D HA -0.156 4.480 4.640 -0.007 0.000 0.198 1140 D C 2.110 178.450 176.300 0.068 0.000 0.982 1140 D CA 0.710 54.721 54.000 0.018 0.000 0.828 1140 D CB -0.238 40.631 40.800 0.114 0.000 0.967 1140 D HN 0.202 nan 8.370 nan 0.000 0.464 1141 L N 1.477 122.659 121.223 -0.068 0.000 1.989 1141 L HA -0.170 4.166 4.340 -0.007 0.000 0.211 1141 L C 2.365 179.146 176.870 -0.148 0.000 1.071 1141 L CA 1.737 56.510 54.840 -0.113 0.000 0.749 1141 L CB -0.441 41.538 42.059 -0.132 0.000 0.890 1141 L HN -0.135 nan 8.230 nan 0.000 0.431 1142 R N -0.718 119.700 120.500 -0.138 0.000 2.083 1142 R HA -0.162 4.174 4.340 -0.007 0.000 0.237 1142 R C 2.158 178.382 176.300 -0.127 0.000 1.137 1142 R CA 1.555 57.581 56.100 -0.123 0.000 0.951 1142 R CB -0.909 29.327 30.300 -0.107 0.000 0.851 1142 R HN 0.603 nan 8.270 nan 0.000 0.434 1143 G N -0.242 108.478 108.800 -0.133 0.000 2.446 1143 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.217 1143 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.217 1143 G C 1.055 175.804 174.900 -0.251 0.000 1.168 1143 G CA 0.800 45.782 45.100 -0.196 0.000 0.771 1143 G HN 0.448 nan 8.290 nan 0.000 0.551 1144 W N 0.652 121.822 121.300 -0.217 0.000 2.381 1144 W HA 0.119 4.774 4.660 -0.007 0.000 0.301 1144 W C 2.644 178.977 176.519 -0.311 0.000 1.205 1144 W CA 0.356 57.547 57.345 -0.257 0.000 1.285 1144 W CB -0.311 28.947 29.460 -0.336 0.000 1.133 1144 W HN 0.088 nan 8.180 nan 0.000 0.521 1145 L N -0.147 120.975 121.223 -0.169 0.000 2.083 1145 L HA -0.201 4.135 4.340 -0.007 0.000 0.209 1145 L C 2.666 179.475 176.870 -0.101 0.000 1.083 1145 L CA 1.382 56.112 54.840 -0.183 0.000 0.752 1145 L CB -0.856 41.086 42.059 -0.195 0.000 0.899 1145 L HN -0.018 nan 8.230 nan 0.000 0.433 1146 R N 0.415 120.850 120.500 -0.108 0.000 2.073 1146 R HA -0.183 4.153 4.340 -0.007 0.000 0.234 1146 R C 2.327 178.565 176.300 -0.104 0.000 1.134 1146 R CA 1.589 57.630 56.100 -0.098 0.000 0.952 1146 R CB -0.241 29.997 30.300 -0.104 0.000 0.850 1146 R HN 0.338 nan 8.270 nan 0.000 0.433 1147 A N 0.997 123.741 122.820 -0.126 0.000 1.898 1147 A HA -0.082 4.233 4.320 -0.007 0.000 0.216 1147 A C 2.205 179.743 177.584 -0.077 0.000 1.181 1147 A CA 1.005 52.959 52.037 -0.138 0.000 0.620 1147 A CB -0.473 18.416 19.000 -0.185 0.000 0.819 1147 A HN 0.350 nan 8.150 nan 0.000 0.442 1148 L N -0.591 120.632 121.223 0.000 0.000 2.275 1148 L HA -0.095 4.241 4.340 -0.007 0.000 0.215 1148 L C 2.666 179.535 176.870 -0.002 0.000 1.119 1148 L CA 0.757 55.626 54.840 0.048 0.000 0.790 1148 L CB -0.497 41.634 42.059 0.120 0.000 0.919 1148 L HN 0.507 nan 8.230 nan 0.000 0.443 1149 G N -0.261 108.520 108.800 -0.032 0.000 2.394 1149 G HA2 -0.179 3.777 3.960 -0.007 0.000 0.215 1149 G HA3 -0.179 3.777 3.960 -0.007 0.000 0.215 1149 G C 1.730 176.589 174.900 -0.068 0.000 1.165 1149 G CA 0.134 45.212 45.100 -0.038 0.000 0.784 1149 G HN 0.261 nan 8.290 nan 0.000 0.535 1150 R N 0.505 120.948 120.500 -0.095 0.000 2.096 1150 R HA 0.049 4.385 4.340 -0.007 0.000 0.235 1150 R C 2.930 179.131 176.300 -0.166 0.000 1.127 1150 R CA 1.104 57.129 56.100 -0.126 0.000 0.968 1150 R CB -0.268 29.936 30.300 -0.160 0.000 0.861 1150 R HN 0.359 nan 8.270 nan 0.000 0.440 1151 A N 1.051 123.784 122.820 -0.144 0.000 1.872 1151 A HA -0.146 4.170 4.320 -0.007 0.000 0.214 1151 A C 2.254 179.691 177.584 -0.246 0.000 1.187 1151 A CA 1.603 53.538 52.037 -0.171 0.000 0.614 1151 A CB -0.529 18.472 19.000 0.002 0.000 0.826 1151 A HN 0.403 nan 8.150 nan 0.000 0.442 1152 S N 0.564 116.195 115.700 -0.115 0.000 2.368 1152 S HA -0.151 4.315 4.470 -0.007 0.000 0.225 1152 S C 1.451 175.979 174.600 -0.120 0.000 1.030 1152 S CA 0.797 58.950 58.200 -0.078 0.000 0.999 1152 S CB -0.577 62.623 63.200 -0.000 0.000 0.844 1152 S HN 0.774 nan 8.310 nan 0.000 0.459 1153 R N 0.000 120.425 120.500 -0.125 0.000 2.786 1153 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 1153 R CA 0.000 56.035 56.100 -0.109 0.000 0.921 1153 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 1153 R HN 0.000 nan 8.270 nan 0.000 0.535