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 2eaq_1_A DATA FIRST_RESID 1037 DATA SEQUENCE QFSDMRISIN QTPGKSLDFG FTIKWDIPGI FVASVEAGSP AEFSQLQVDD DATA SEQUENCE EIIAINNTKF SYNDSKEWEE AMAKAQETGH LVMDVRRYG 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 1037 Q HA 0.000 nan 4.340 nan 0.000 0.214 1037 Q C 0.000 176.034 176.000 0.057 0.000 1.003 1037 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 1037 Q CB 0.000 28.790 28.738 0.086 0.000 1.108 1038 F N 0.155 120.078 119.950 -0.045 0.000 2.432 1038 F HA 0.885 5.412 4.527 0.001 0.000 0.329 1038 F C -0.469 175.226 175.800 -0.176 0.000 1.076 1038 F CA -0.648 57.227 58.000 -0.208 0.000 1.018 1038 F CB 1.640 40.332 39.000 -0.514 0.000 1.201 1038 F HN -0.265 nan 8.300 nan 0.000 0.489 1039 S N 1.902 117.746 115.700 0.239 0.000 2.500 1039 S HA 0.301 4.771 4.470 0.000 0.000 0.301 1039 S C -1.408 173.313 174.600 0.200 0.000 1.092 1039 S CA -0.835 57.450 58.200 0.141 0.000 1.030 1039 S CB 1.382 64.596 63.200 0.023 0.000 1.031 1039 S HN 0.567 nan 8.310 nan 0.000 0.483 1040 D N 3.141 123.653 120.400 0.187 0.000 2.210 1040 D HA 0.599 5.239 4.640 0.000 0.000 0.249 1040 D C 0.116 176.428 176.300 0.020 0.000 1.062 1040 D CA -0.106 53.948 54.000 0.090 0.000 0.891 1040 D CB 1.124 41.997 40.800 0.121 0.000 1.186 1040 D HN 0.589 nan 8.370 nan 0.000 0.432 1041 M N -0.247 119.342 119.600 -0.018 0.000 2.721 1041 M HA 0.520 5.000 4.480 0.000 0.000 0.271 1041 M C -1.297 174.981 176.300 -0.038 0.000 1.259 1041 M CA -1.080 54.204 55.300 -0.026 0.000 0.835 1041 M CB 2.998 35.580 32.600 -0.031 0.000 1.689 1041 M HN 0.048 nan 8.290 nan 0.000 0.470 1042 R N 1.307 121.786 120.500 -0.035 0.000 2.494 1042 R HA 0.832 5.172 4.340 0.000 0.000 0.305 1042 R C -1.958 174.316 176.300 -0.044 0.000 0.959 1042 R CA -0.453 55.625 56.100 -0.038 0.000 0.864 1042 R CB 1.516 31.801 30.300 -0.026 0.000 1.159 1042 R HN 0.869 nan 8.270 nan 0.000 0.446 1043 I N 2.474 123.009 120.570 -0.058 0.000 2.418 1043 I HA 0.207 4.377 4.170 0.000 0.000 0.287 1043 I C -0.394 175.693 176.117 -0.051 0.000 1.008 1043 I CA -0.686 60.577 61.300 -0.060 0.000 1.104 1043 I CB 2.161 40.107 38.000 -0.090 0.000 1.264 1043 I HN 0.507 nan 8.210 nan 0.000 0.438 1044 S N 7.327 123.017 115.700 -0.016 0.000 2.457 1044 S HA 0.692 5.162 4.470 0.000 0.000 0.289 1044 S C -0.585 174.046 174.600 0.052 0.000 1.163 1044 S CA -0.422 57.786 58.200 0.012 0.000 1.078 1044 S CB 0.330 63.551 63.200 0.036 0.000 0.987 1044 S HN 0.418 nan 8.310 nan 0.000 0.482 1045 I N 4.984 125.578 120.570 0.040 0.000 2.545 1045 I HA 0.519 4.689 4.170 0.000 0.000 0.292 1045 I C -0.456 175.785 176.117 0.207 0.000 1.040 1045 I CA -0.854 60.511 61.300 0.108 0.000 1.068 1045 I CB 2.075 40.068 38.000 -0.012 0.000 1.251 1045 I HN 0.528 nan 8.210 nan 0.000 0.424 1046 N N 5.992 124.874 118.700 0.302 0.000 2.264 1046 N HA 0.462 5.202 4.740 0.000 0.000 0.288 1046 N C -1.621 174.014 175.510 0.208 0.000 1.094 1046 N CA -0.678 52.550 53.050 0.297 0.000 0.817 1046 N CB 3.056 41.684 38.487 0.236 0.000 1.604 1046 N HN 0.692 nan 8.380 nan 0.000 0.473 1047 Q N -0.850 119.006 119.800 0.092 0.000 2.707 1047 Q HA 0.457 4.797 4.340 0.000 0.000 0.307 1047 Q C -1.167 174.749 176.000 -0.139 0.000 0.934 1047 Q CA -0.760 55.002 55.803 -0.069 0.000 0.753 1047 Q CB 0.682 29.309 28.738 -0.185 0.000 1.478 1047 Q HN 0.258 nan 8.270 nan 0.000 0.458 1048 T N 3.124 117.594 114.554 -0.140 0.000 2.934 1048 T HA 0.185 4.535 4.350 0.000 0.000 0.306 1048 T C -2.338 172.269 174.700 -0.155 0.000 1.042 1048 T CA -0.302 61.722 62.100 -0.127 0.000 1.145 1048 T CB 0.026 68.832 68.868 -0.104 0.000 0.982 1048 T HN 0.341 nan 8.240 nan 0.000 0.544 1049 P HA 0.222 nan 4.420 nan 0.000 0.268 1049 P C 0.953 178.193 177.300 -0.100 0.000 1.204 1049 P CA 0.490 63.515 63.100 -0.125 0.000 0.768 1049 P CB 0.310 31.959 31.700 -0.084 0.000 0.842 1050 G N 1.459 110.200 108.800 -0.099 0.000 2.179 1050 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 1050 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 1050 G C 0.293 175.134 174.900 -0.099 0.000 1.010 1050 G CA -0.039 45.011 45.100 -0.084 0.000 0.736 1050 G HN 0.626 nan 8.290 nan 0.000 0.513 1051 K N 0.411 120.727 120.400 -0.140 0.000 2.414 1051 K HA 0.347 4.667 4.320 0.000 0.000 0.272 1051 K C 1.984 178.505 176.600 -0.131 0.000 0.993 1051 K CA 0.482 56.684 56.287 -0.142 0.000 0.964 1051 K CB 0.285 32.667 32.500 -0.196 0.000 0.925 1051 K HN 0.384 nan 8.250 nan 0.000 0.487 1052 S N 3.859 119.497 115.700 -0.102 0.000 2.522 1052 S HA 0.032 4.502 4.470 0.000 0.000 0.227 1052 S C 0.682 175.226 174.600 -0.093 0.000 0.986 1052 S CA -0.027 58.123 58.200 -0.084 0.000 0.929 1052 S CB -0.119 63.045 63.200 -0.061 0.000 0.769 1052 S HN 0.415 nan 8.310 nan 0.000 0.529 1053 L N 2.531 123.684 121.223 -0.118 0.000 2.343 1053 L HA 0.504 4.844 4.340 0.000 0.000 0.275 1053 L C 0.037 176.801 176.870 -0.178 0.000 1.056 1053 L CA -1.093 53.677 54.840 -0.116 0.000 0.804 1053 L CB 0.995 42.995 42.059 -0.100 0.000 1.203 1053 L HN 0.240 nan 8.230 nan 0.000 0.440 1054 D N -0.098 120.219 120.400 -0.138 0.000 2.433 1054 D HA 0.073 4.713 4.640 0.000 0.000 0.255 1054 D C 0.579 176.790 176.300 -0.150 0.000 1.226 1054 D CA -0.246 53.657 54.000 -0.162 0.000 1.015 1054 D CB 0.466 41.214 40.800 -0.087 0.000 1.091 1054 D HN 0.309 nan 8.370 nan 0.000 0.527 1055 F N -1.053 118.883 119.950 -0.024 0.000 2.604 1055 F HA 0.200 4.727 4.527 -0.000 0.000 0.298 1055 F C 2.134 178.024 175.800 0.151 0.000 1.131 1055 F CA 1.074 59.130 58.000 0.094 0.000 1.457 1055 F CB -0.066 39.079 39.000 0.241 0.000 1.095 1055 F HN 0.699 nan 8.300 nan 0.000 0.574 1056 G N -0.070 108.862 108.800 0.220 0.000 2.154 1056 G HA2 -0.222 3.738 3.960 0.000 0.000 0.186 1056 G HA3 -0.222 3.738 3.960 0.000 0.000 0.186 1056 G C -0.030 175.037 174.900 0.278 0.000 1.000 1056 G CA -0.121 45.106 45.100 0.211 0.000 0.664 1056 G HN 0.382 nan 8.290 nan 0.000 0.513 1057 F N 0.232 120.265 119.950 0.139 0.000 2.613 1057 F HA 0.892 5.419 4.527 -0.000 0.000 0.314 1057 F C -0.055 175.814 175.800 0.115 0.000 1.075 1057 F CA -0.618 57.447 58.000 0.109 0.000 0.945 1057 F CB 1.386 40.442 39.000 0.093 0.000 1.310 1057 F HN 0.378 nan 8.300 nan 0.000 0.467 1058 T N -0.127 114.520 114.554 0.155 0.000 2.924 1058 T HA 0.753 5.103 4.350 0.000 0.000 0.291 1058 T C -0.760 174.085 174.700 0.241 0.000 1.045 1058 T CA -0.774 61.376 62.100 0.084 0.000 1.015 1058 T CB 1.840 70.765 68.868 0.095 0.000 1.103 1058 T HN 0.734 nan 8.240 nan 0.000 0.496 1059 I N 1.180 121.877 120.570 0.212 0.000 2.412 1059 I HA 0.421 4.591 4.170 0.000 0.000 0.296 1059 I C 0.156 176.372 176.117 0.166 0.000 0.987 1059 I CA -1.033 60.366 61.300 0.165 0.000 1.180 1059 I CB 1.969 40.015 38.000 0.075 0.000 1.340 1059 I HN 0.639 nan 8.210 nan 0.000 0.455 1060 K N 6.017 126.473 120.400 0.093 0.000 2.264 1060 K HA 0.244 4.564 4.320 0.000 0.000 0.277 1060 K C -1.487 175.153 176.600 0.066 0.000 1.067 1060 K CA -0.501 55.875 56.287 0.149 0.000 0.900 1060 K CB 0.615 33.197 32.500 0.137 0.000 1.124 1060 K HN 0.366 nan 8.250 nan 0.000 0.469 1061 W N 3.627 124.961 121.300 0.056 0.000 2.388 1061 W HA 0.142 4.803 4.660 0.001 0.000 0.308 1061 W C 0.009 176.575 176.519 0.078 0.000 1.263 1061 W CA -0.080 57.283 57.345 0.030 0.000 1.286 1061 W CB 0.781 30.260 29.460 0.031 0.000 1.294 1061 W HN 0.503 nan 8.180 nan 0.000 0.493 1062 D N 3.909 124.457 120.400 0.246 0.000 2.621 1062 D HA 0.131 4.771 4.640 0.000 0.000 0.274 1062 D C -0.287 176.143 176.300 0.216 0.000 1.215 1062 D CA -0.343 53.784 54.000 0.212 0.000 0.810 1062 D CB 0.157 41.037 40.800 0.134 0.000 1.248 1062 D HN -0.011 nan 8.370 nan 0.000 0.517 1063 I N 2.682 123.380 120.570 0.214 0.000 2.948 1063 I HA -0.029 4.141 4.170 0.000 0.000 0.303 1063 I C -0.550 175.630 176.117 0.106 0.000 1.224 1063 I CA -0.577 60.842 61.300 0.199 0.000 1.442 1063 I CB 0.137 38.270 38.000 0.222 0.000 1.328 1063 I HN 0.293 nan 8.210 nan 0.000 0.578 1064 P HA 0.081 nan 4.420 nan 0.000 0.249 1064 P C 0.399 177.819 177.300 0.201 0.000 1.241 1064 P CA 0.236 63.401 63.100 0.109 0.000 0.781 1064 P CB 0.339 31.999 31.700 -0.066 0.000 1.088 1065 G N 0.802 109.661 108.800 0.098 0.000 2.537 1065 G HA2 0.652 4.612 3.960 0.000 0.000 0.323 1065 G HA3 0.652 4.612 3.960 0.000 0.000 0.323 1065 G C -0.692 173.867 174.900 -0.568 0.000 1.207 1065 G CA -0.860 44.101 45.100 -0.231 0.000 0.976 1065 G HN 0.164 nan 8.290 nan 0.000 0.487 1066 I N -2.322 117.510 120.570 -1.230 0.000 2.569 1066 I HA 0.833 5.003 4.170 0.000 0.000 0.296 1066 I C -1.417 173.946 176.117 -1.257 0.000 1.028 1066 I CA -1.037 59.510 61.300 -1.256 0.000 1.082 1066 I CB 2.252 39.134 38.000 -1.863 0.000 1.264 1066 I HN 0.255 nan 8.210 nan 0.000 0.429 1067 F N 2.714 122.418 119.950 -0.409 0.000 2.629 1067 F HA 0.575 5.102 4.527 -0.001 0.000 0.316 1067 F C -0.201 175.518 175.800 -0.134 0.000 1.081 1067 F CA -1.197 56.670 58.000 -0.221 0.000 0.954 1067 F CB 1.870 40.783 39.000 -0.146 0.000 1.337 1067 F HN 0.121 nan 8.300 nan 0.000 0.474 1068 V N 2.300 122.278 119.914 0.107 0.000 2.470 1068 V HA 0.295 4.415 4.120 0.000 0.000 0.276 1068 V C 0.703 176.883 176.094 0.143 0.000 1.040 1068 V CA 0.348 62.718 62.300 0.116 0.000 1.008 1068 V CB 0.531 32.373 31.823 0.032 0.000 0.990 1068 V HN 0.989 nan 8.190 nan 0.000 0.477 1069 A N 4.486 127.404 122.820 0.164 0.000 1.984 1069 A HA 0.306 4.626 4.320 0.000 0.000 0.214 1069 A C 1.010 178.663 177.584 0.114 0.000 1.173 1069 A CA 0.929 53.042 52.037 0.126 0.000 0.673 1069 A CB 0.113 19.192 19.000 0.132 0.000 0.830 1069 A HN 1.007 nan 8.150 nan 0.000 0.453 1070 S N -2.188 113.602 115.700 0.149 0.000 2.547 1070 S HA 0.605 5.075 4.470 0.000 0.000 0.270 1070 S C -1.377 173.329 174.600 0.177 0.000 1.150 1070 S CA -0.577 57.701 58.200 0.130 0.000 0.850 1070 S CB 1.651 64.915 63.200 0.108 0.000 1.118 1070 S HN 0.478 nan 8.310 nan 0.000 0.461 1071 V N 1.848 121.847 119.914 0.142 0.000 2.524 1071 V HA 0.440 4.560 4.120 0.000 0.000 0.297 1071 V C -0.506 175.663 176.094 0.124 0.000 1.035 1071 V CA -0.564 61.833 62.300 0.161 0.000 0.867 1071 V CB 1.499 33.394 31.823 0.120 0.000 1.004 1071 V HN 0.972 nan 8.190 nan 0.000 0.426 1072 E N 3.066 123.346 120.200 0.133 0.000 2.289 1072 E HA 0.548 4.898 4.350 0.000 0.000 0.278 1072 E C 0.340 176.996 176.600 0.094 0.000 1.032 1072 E CA -0.313 56.147 56.400 0.100 0.000 0.854 1072 E CB 1.571 31.326 29.700 0.092 0.000 1.046 1072 E HN 0.849 nan 8.360 nan 0.000 0.409 1073 A N 2.327 125.191 122.820 0.074 0.000 2.540 1073 A HA 0.353 4.673 4.320 0.000 0.000 0.239 1073 A C 1.320 178.947 177.584 0.072 0.000 1.061 1073 A CA 0.728 52.807 52.037 0.069 0.000 0.758 1073 A CB -0.274 18.758 19.000 0.054 0.000 0.991 1073 A HN 0.874 nan 8.150 nan 0.000 0.502 1074 G N 1.030 109.879 108.800 0.082 0.000 2.179 1074 G HA2 -0.183 3.777 3.960 0.000 0.000 0.260 1074 G HA3 -0.183 3.777 3.960 0.000 0.000 0.260 1074 G C 0.595 175.548 174.900 0.089 0.000 0.977 1074 G CA 1.049 46.197 45.100 0.079 0.000 0.641 1074 G HN 2.182 nan 8.290 nan 0.000 0.533 1075 S N -0.206 115.563 115.700 0.114 0.000 2.693 1075 S HA 0.724 5.194 4.470 0.000 0.000 0.276 1075 S C -0.941 173.768 174.600 0.183 0.000 1.192 1075 S CA -0.686 57.592 58.200 0.129 0.000 0.994 1075 S CB 2.516 65.806 63.200 0.150 0.000 1.012 1075 S HN -0.065 nan 8.310 nan 0.000 0.550 1076 P HA 0.000 nan 4.420 nan 0.000 0.216 1076 P C 1.503 178.994 177.300 0.317 0.000 1.150 1076 P CA 1.827 65.079 63.100 0.253 0.000 0.837 1076 P CB -0.230 31.634 31.700 0.273 0.000 0.786 1077 A N -0.238 122.767 122.820 0.308 0.000 1.969 1077 A HA -0.214 4.106 4.320 0.000 0.000 0.218 1077 A C 2.315 179.998 177.584 0.165 0.000 1.169 1077 A CA 1.860 54.041 52.037 0.241 0.000 0.635 1077 A CB -1.102 18.100 19.000 0.336 0.000 0.810 1077 A HN 0.143 nan 8.150 nan 0.000 0.445 1078 E N -0.732 119.575 120.200 0.178 0.000 2.072 1078 E HA -0.141 4.209 4.350 0.000 0.000 0.190 1078 E C 1.620 178.293 176.600 0.121 0.000 0.982 1078 E CA 1.274 57.749 56.400 0.127 0.000 0.803 1078 E CB -0.504 29.271 29.700 0.125 0.000 0.755 1078 E HN 0.523 nan 8.360 nan 0.000 0.453 1079 F N 0.710 120.695 119.950 0.058 0.000 2.126 1079 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 1079 F C 2.076 177.899 175.800 0.038 0.000 1.096 1079 F CA 1.813 59.842 58.000 0.047 0.000 1.255 1079 F CB -0.391 38.643 39.000 0.056 0.000 0.997 1079 F HN -0.036 nan 8.300 nan 0.000 0.479 1080 S N -0.218 115.547 115.700 0.108 0.000 2.561 1080 S HA -0.073 4.397 4.470 0.000 0.000 0.225 1080 S C 0.498 175.054 174.600 -0.072 0.000 0.977 1080 S CA 0.688 58.888 58.200 0.001 0.000 0.926 1080 S CB -0.366 62.896 63.200 0.104 0.000 0.769 1080 S HN 0.557 nan 8.310 nan 0.000 0.533 1081 Q N -0.289 119.472 119.800 -0.064 0.000 2.493 1081 Q HA -0.172 4.168 4.340 0.000 0.000 0.278 1081 Q C -0.550 175.418 176.000 -0.053 0.000 1.216 1081 Q CA -0.008 55.757 55.803 -0.063 0.000 0.875 1081 Q CB -1.945 26.738 28.738 -0.092 0.000 1.262 1081 Q HN 0.437 nan 8.270 nan 0.000 0.468 1082 L N 1.078 122.270 121.223 -0.052 0.000 2.439 1082 L HA 0.146 4.486 4.340 0.000 0.000 0.269 1082 L C 0.172 177.014 176.870 -0.047 0.000 1.179 1082 L CA 1.010 55.796 54.840 -0.090 0.000 0.828 1082 L CB 0.836 42.795 42.059 -0.167 0.000 1.106 1082 L HN 0.121 nan 8.230 nan 0.000 0.467 1083 Q N 2.683 122.457 119.800 -0.044 0.000 2.394 1083 Q HA 0.475 4.815 4.340 0.000 0.000 0.273 1083 Q C -1.037 174.971 176.000 0.014 0.000 1.089 1083 Q CA -1.221 54.579 55.803 -0.005 0.000 0.812 1083 Q CB 2.306 31.045 28.738 0.002 0.000 1.353 1083 Q HN 0.498 nan 8.270 nan 0.000 0.438 1084 V N 2.817 122.752 119.914 0.036 0.000 2.788 1084 V HA -0.123 3.997 4.120 0.000 0.000 0.307 1084 V C 0.364 176.492 176.094 0.057 0.000 1.069 1084 V CA 1.236 63.568 62.300 0.053 0.000 1.173 1084 V CB 0.262 32.115 31.823 0.049 0.000 0.925 1084 V HN 0.922 nan 8.190 nan 0.000 0.492 1085 D N 0.682 121.130 120.400 0.081 0.000 2.748 1085 D HA -0.134 4.506 4.640 0.000 0.000 0.189 1085 D C 0.235 176.665 176.300 0.217 0.000 0.982 1085 D CA 1.160 55.226 54.000 0.111 0.000 1.017 1085 D CB -0.769 40.059 40.800 0.046 0.000 1.076 1085 D HN 0.760 nan 8.370 nan 0.000 0.446 1086 D N 1.474 121.953 120.400 0.132 0.000 2.455 1086 D HA 0.090 4.730 4.640 0.000 0.000 0.241 1086 D C 0.655 177.015 176.300 0.101 0.000 1.138 1086 D CA 0.507 54.563 54.000 0.094 0.000 0.877 1086 D CB 0.464 41.248 40.800 -0.027 0.000 1.187 1086 D HN 0.237 nan 8.370 nan 0.000 0.451 1087 E N 2.100 122.342 120.200 0.069 0.000 2.289 1087 E HA 0.206 4.556 4.350 0.000 0.000 0.278 1087 E C -0.343 176.039 176.600 -0.363 0.000 1.032 1087 E CA -0.538 55.691 56.400 -0.286 0.000 0.854 1087 E CB 0.613 30.198 29.700 -0.192 0.000 1.046 1087 E HN 0.364 nan 8.360 nan 0.000 0.409 1088 I N 6.476 126.735 120.570 -0.517 0.000 2.312 1088 I HA 0.042 4.212 4.170 0.000 0.000 0.291 1088 I C 0.831 176.721 176.117 -0.378 0.000 1.031 1088 I CA -0.475 60.597 61.300 -0.379 0.000 1.293 1088 I CB 0.833 38.609 38.000 -0.373 0.000 1.403 1088 I HN 0.651 nan 8.210 nan 0.000 0.484 1089 I N 4.841 125.294 120.570 -0.194 0.000 2.927 1089 I HA 0.300 4.470 4.170 0.000 0.000 0.268 1089 I C 1.004 177.142 176.117 0.035 0.000 1.153 1089 I CA 0.598 61.832 61.300 -0.110 0.000 1.459 1089 I CB -0.489 37.453 38.000 -0.096 0.000 1.149 1089 I HN 0.612 nan 8.210 nan 0.000 0.443 1090 A N 1.389 124.275 122.820 0.110 0.000 2.608 1090 A HA 0.722 5.042 4.320 0.000 0.000 0.292 1090 A C -1.074 176.647 177.584 0.229 0.000 1.066 1090 A CA -0.524 51.663 52.037 0.249 0.000 0.676 1090 A CB 1.581 20.658 19.000 0.128 0.000 1.277 1090 A HN 0.159 nan 8.150 nan 0.000 0.413 1091 I N -0.470 120.219 120.570 0.199 0.000 2.498 1091 I HA 0.646 4.816 4.170 0.000 0.000 0.290 1091 I C 0.175 176.274 176.117 -0.030 0.000 1.032 1091 I CA -0.658 60.649 61.300 0.012 0.000 1.073 1091 I CB 1.612 39.538 38.000 -0.124 0.000 1.251 1091 I HN 0.981 nan 8.210 nan 0.000 0.426 1092 N N 3.867 122.550 118.700 -0.029 0.000 1.194 1092 N HA -0.346 4.394 4.740 0.000 0.000 0.131 1092 N C 0.102 175.610 175.510 -0.003 0.000 0.688 1092 N CA 2.138 55.176 53.050 -0.020 0.000 0.927 1092 N CB -0.720 37.750 38.487 -0.028 0.000 1.224 1092 N HN 0.870 nan 8.380 nan 0.000 0.529 1093 N N 0.034 118.731 118.700 -0.005 0.000 2.327 1093 N HA 0.174 4.915 4.740 0.000 0.000 0.231 1093 N C -1.299 174.225 175.510 0.024 0.000 1.130 1093 N CA 0.173 53.228 53.050 0.009 0.000 0.845 1093 N CB 0.725 39.214 38.487 0.003 0.000 1.073 1093 N HN 0.193 nan 8.380 nan 0.000 0.496 1094 T N 0.531 115.109 114.554 0.040 0.000 2.833 1094 T HA 0.174 4.524 4.350 0.000 0.000 0.297 1094 T C -0.367 174.462 174.700 0.215 0.000 1.015 1094 T CA -0.625 61.530 62.100 0.092 0.000 0.963 1094 T CB 1.564 70.449 68.868 0.029 0.000 0.955 1094 T HN 0.023 nan 8.240 nan 0.000 0.449 1095 K N 3.448 123.954 120.400 0.177 0.000 2.234 1095 K HA 0.353 4.673 4.320 0.000 0.000 0.282 1095 K C -0.336 176.408 176.600 0.241 0.000 1.039 1095 K CA -0.640 55.761 56.287 0.189 0.000 0.928 1095 K CB 0.532 33.080 32.500 0.079 0.000 1.039 1095 K HN 0.445 nan 8.250 nan 0.000 0.470 1096 F N 3.042 123.047 119.950 0.092 0.000 2.518 1096 F HA 0.136 4.662 4.527 -0.001 0.000 0.359 1096 F C -0.062 175.668 175.800 -0.117 0.000 1.118 1096 F CA 0.722 58.645 58.000 -0.129 0.000 1.287 1096 F CB 0.952 39.543 39.000 -0.681 0.000 1.132 1096 F HN 0.430 nan 8.300 nan 0.000 0.587 1097 S N 4.802 119.772 115.700 -1.218 0.000 2.540 1097 S HA 0.263 4.733 4.470 0.000 0.000 0.275 1097 S C 0.269 174.085 174.600 -1.307 0.000 1.123 1097 S CA -0.591 57.019 58.200 -0.983 0.000 0.907 1097 S CB 0.543 63.409 63.200 -0.557 0.000 1.081 1097 S HN 0.680 nan 8.310 nan 0.000 0.476 1098 Y N 3.526 123.426 120.300 -0.667 0.000 2.384 1098 Y HA 0.059 4.609 4.550 -0.000 0.000 0.289 1098 Y C 1.320 177.130 175.900 -0.150 0.000 1.152 1098 Y CA 1.826 59.770 58.100 -0.260 0.000 1.258 1098 Y CB -1.035 37.428 38.460 0.007 0.000 0.979 1098 Y HN 0.681 nan 8.280 nan 0.000 0.549 1099 N N -0.536 117.595 118.700 -0.949 0.000 2.457 1099 N HA -0.094 4.646 4.740 0.000 0.000 0.180 1099 N C -0.274 175.078 175.510 -0.264 0.000 1.050 1099 N CA 0.794 53.520 53.050 -0.540 0.000 0.906 1099 N CB 0.204 38.337 38.487 -0.589 0.000 0.968 1099 N HN 0.220 nan 8.380 nan 0.000 0.445 1100 D N -0.822 119.418 120.400 -0.268 0.000 2.517 1100 D HA 0.078 4.718 4.640 0.000 0.000 0.263 1100 D C 0.419 176.736 176.300 0.029 0.000 1.233 1100 D CA -0.142 53.803 54.000 -0.091 0.000 0.849 1100 D CB 0.344 41.102 40.800 -0.071 0.000 1.261 1100 D HN 0.050 nan 8.370 nan 0.000 0.516 1101 S N 1.621 117.402 115.700 0.135 0.000 2.453 1101 S HA -0.153 4.317 4.470 0.000 0.000 0.231 1101 S C 1.819 176.629 174.600 0.351 0.000 1.005 1101 S CA 0.594 59.029 58.200 0.391 0.000 0.949 1101 S CB 0.295 63.730 63.200 0.390 0.000 0.774 1101 S HN 0.173 nan 8.310 nan 0.000 0.510 1102 K N 1.840 122.352 120.400 0.187 0.000 2.002 1102 K HA -0.015 4.305 4.320 0.000 0.000 0.209 1102 K C 2.015 178.708 176.600 0.155 0.000 1.048 1102 K CA 1.916 58.288 56.287 0.143 0.000 0.930 1102 K CB -0.694 31.851 32.500 0.075 0.000 0.714 1102 K HN 0.575 nan 8.250 nan 0.000 0.438 1103 E N -0.660 119.622 120.200 0.137 0.000 2.153 1103 E HA -0.208 4.143 4.350 0.000 0.000 0.194 1103 E C 1.729 178.428 176.600 0.165 0.000 0.988 1103 E CA 0.957 57.424 56.400 0.112 0.000 0.811 1103 E CB -0.315 29.433 29.700 0.081 0.000 0.746 1103 E HN 0.487 nan 8.360 nan 0.000 0.466 1104 W N 2.066 123.444 121.300 0.130 0.000 2.355 1104 W HA -0.207 4.453 4.660 0.000 0.000 0.309 1104 W C 1.441 178.085 176.519 0.208 0.000 1.206 1104 W CA 1.529 59.001 57.345 0.210 0.000 1.284 1104 W CB -0.021 29.672 29.460 0.388 0.000 1.145 1104 W HN 0.075 nan 8.180 nan 0.000 0.502 1105 E N 0.239 120.613 120.200 0.291 0.000 2.110 1105 E HA -0.242 4.108 4.350 0.000 0.000 0.193 1105 E C 1.906 178.510 176.600 0.007 0.000 0.988 1105 E CA 1.623 58.121 56.400 0.162 0.000 0.804 1105 E CB -0.363 29.479 29.700 0.237 0.000 0.745 1105 E HN 0.444 nan 8.360 nan 0.000 0.458 1106 E N 0.539 120.748 120.200 0.014 0.000 2.110 1106 E HA -0.161 4.189 4.350 0.000 0.000 0.193 1106 E C 2.058 178.612 176.600 -0.077 0.000 0.988 1106 E CA 0.851 57.241 56.400 -0.017 0.000 0.804 1106 E CB -0.081 29.622 29.700 0.006 0.000 0.745 1106 E HN 0.217 nan 8.360 nan 0.000 0.458 1107 A N 1.043 123.770 122.820 -0.156 0.000 1.930 1107 A HA -0.160 4.160 4.320 0.000 0.000 0.217 1107 A C 2.133 179.557 177.584 -0.267 0.000 1.175 1107 A CA 1.058 52.959 52.037 -0.226 0.000 0.627 1107 A CB -0.249 18.551 19.000 -0.334 0.000 0.815 1107 A HN 0.123 nan 8.150 nan 0.000 0.443 1108 M N -0.518 118.868 119.600 -0.357 0.000 2.132 1108 M HA -0.114 4.366 4.480 0.000 0.000 0.263 1108 M C 2.520 178.791 176.300 -0.048 0.000 1.065 1108 M CA 1.617 56.785 55.300 -0.220 0.000 1.122 1108 M CB -1.223 31.262 32.600 -0.192 0.000 1.365 1108 M HN 0.497 nan 8.290 nan 0.000 0.411 1109 A N -0.042 122.754 122.820 -0.040 0.000 1.930 1109 A HA -0.189 4.131 4.320 0.000 0.000 0.217 1109 A C 2.262 179.850 177.584 0.007 0.000 1.175 1109 A CA 1.844 53.880 52.037 -0.002 0.000 0.627 1109 A CB -0.599 18.398 19.000 -0.003 0.000 0.815 1109 A HN 0.489 nan 8.150 nan 0.000 0.443 1110 K N -0.190 120.204 120.400 -0.010 0.000 2.097 1110 K HA -0.065 4.255 4.320 0.000 0.000 0.206 1110 K C 2.069 178.693 176.600 0.040 0.000 1.049 1110 K CA 1.178 57.467 56.287 0.004 0.000 0.933 1110 K CB -0.314 32.178 32.500 -0.014 0.000 0.717 1110 K HN 0.351 nan 8.250 nan 0.000 0.442 1111 A N 0.796 123.650 122.820 0.056 0.000 1.972 1111 A HA -0.214 4.106 4.320 0.000 0.000 0.219 1111 A C 2.020 179.783 177.584 0.299 0.000 1.169 1111 A CA 1.611 53.739 52.037 0.152 0.000 0.635 1111 A CB -0.506 18.542 19.000 0.080 0.000 0.810 1111 A HN 0.514 nan 8.150 nan 0.000 0.446 1112 Q N -0.372 119.565 119.800 0.228 0.000 2.119 1112 Q HA -0.179 4.161 4.340 0.000 0.000 0.201 1112 Q C 1.958 177.942 176.000 -0.026 0.000 0.972 1112 Q CA 1.845 57.689 55.803 0.068 0.000 0.847 1112 Q CB -0.155 28.582 28.738 -0.001 0.000 0.903 1112 Q HN 0.779 nan 8.270 nan 0.000 0.433 1113 E N -1.060 119.143 120.200 0.005 0.000 2.072 1113 E HA -0.164 4.187 4.350 0.000 0.000 0.191 1113 E C 1.695 178.283 176.600 -0.020 0.000 0.985 1113 E CA 1.715 58.105 56.400 -0.017 0.000 0.801 1113 E CB 0.051 29.749 29.700 -0.003 0.000 0.750 1113 E HN 0.579 nan 8.360 nan 0.000 0.452 1114 T N -3.675 110.887 114.554 0.013 0.000 3.014 1114 T HA 0.162 4.513 4.350 0.000 0.000 0.263 1114 T C 1.599 176.198 174.700 -0.168 0.000 1.078 1114 T CA 0.737 62.836 62.100 -0.003 0.000 1.135 1114 T CB 0.269 69.202 68.868 0.108 0.000 0.895 1114 T HN 0.341 nan 8.240 nan 0.000 0.480 1115 G N 1.369 110.123 108.800 -0.076 0.000 2.159 1115 G HA2 -0.197 3.763 3.960 0.000 0.000 0.256 1115 G HA3 -0.197 3.763 3.960 0.000 0.000 0.256 1115 G C -0.132 174.747 174.900 -0.036 0.000 0.977 1115 G CA 0.211 45.237 45.100 -0.123 0.000 0.652 1115 G HN 0.763 nan 8.290 nan 0.000 0.531 1116 H N -1.130 118.111 119.070 0.286 0.000 2.547 1116 H HA 0.641 5.197 4.556 0.000 0.000 0.342 1116 H C -0.891 174.460 175.328 0.038 0.000 1.048 1116 H CA -0.782 55.363 56.048 0.161 0.000 1.204 1116 H CB 1.860 31.669 29.762 0.078 0.000 1.493 1116 H HN 0.217 nan 8.280 nan 0.000 0.511 1117 L N 4.141 125.364 121.223 0.001 0.000 2.457 1117 L HA 0.282 4.622 4.340 0.000 0.000 0.266 1117 L C -1.259 175.538 176.870 -0.122 0.000 0.979 1117 L CA -0.561 54.154 54.840 -0.209 0.000 0.857 1117 L CB 1.346 42.961 42.059 -0.740 0.000 1.213 1117 L HN 0.327 nan 8.230 nan 0.000 0.418 1118 V N 6.309 126.184 119.914 -0.065 0.000 2.318 1118 V HA 0.453 4.573 4.120 0.000 0.000 0.271 1118 V C 0.237 176.296 176.094 -0.059 0.000 1.030 1118 V CA -0.235 62.036 62.300 -0.049 0.000 0.844 1118 V CB 1.148 32.956 31.823 -0.025 0.000 1.015 1118 V HN 0.709 nan 8.190 nan 0.000 0.460 1119 M N 3.965 123.518 119.600 -0.079 0.000 2.180 1119 M HA 0.485 4.965 4.480 0.000 0.000 0.350 1119 M C -0.997 175.267 176.300 -0.060 0.000 1.125 1119 M CA -0.572 54.683 55.300 -0.075 0.000 1.031 1119 M CB 1.459 33.972 32.600 -0.144 0.000 1.623 1119 M HN 0.387 nan 8.290 nan 0.000 0.451 1120 D N 3.323 123.703 120.400 -0.033 0.000 2.274 1120 D HA 0.452 5.092 4.640 0.000 0.000 0.239 1120 D C -0.492 175.761 176.300 -0.078 0.000 1.104 1120 D CA -0.079 53.895 54.000 -0.043 0.000 0.840 1120 D CB 1.493 42.282 40.800 -0.019 0.000 1.100 1120 D HN 0.436 nan 8.370 nan 0.000 0.477 1121 V N 0.558 120.411 119.914 -0.101 0.000 3.074 1121 V HA 0.696 4.817 4.120 0.000 0.000 0.314 1121 V C -0.522 175.476 176.094 -0.160 0.000 1.117 1121 V CA -1.211 61.004 62.300 -0.141 0.000 1.014 1121 V CB 2.457 34.197 31.823 -0.138 0.000 1.057 1121 V HN 0.396 nan 8.190 nan 0.000 0.438 1122 R N 1.664 122.026 120.500 -0.230 0.000 2.439 1122 R HA 0.626 4.966 4.340 0.000 0.000 0.310 1122 R C -0.628 175.466 176.300 -0.344 0.000 0.955 1122 R CA -0.651 55.217 56.100 -0.387 0.000 0.853 1122 R CB 1.559 31.441 30.300 -0.697 0.000 1.171 1122 R HN 0.969 nan 8.270 nan 0.000 0.449 1123 R N 4.173 124.517 120.500 -0.261 0.000 2.343 1123 R HA 0.254 4.594 4.340 0.000 0.000 0.320 1123 R C -1.358 174.861 176.300 -0.135 0.000 0.956 1123 R CA -0.438 55.596 56.100 -0.110 0.000 0.836 1123 R CB 0.741 31.022 30.300 -0.031 0.000 1.151 1123 R HN 0.548 nan 8.270 nan 0.000 0.450 1124 Y N 1.747 122.097 120.300 0.083 0.000 2.308 1124 Y HA 0.420 4.971 4.550 0.001 0.000 0.329 1124 Y C 1.195 177.140 175.900 0.075 0.000 1.111 1124 Y CA 0.004 58.172 58.100 0.113 0.000 1.179 1124 Y CB 1.832 40.343 38.460 0.085 0.000 1.201 1124 Y HN 0.734 nan 8.280 nan 0.000 0.483 1125 G N 0.000 108.917 108.800 0.195 0.000 5.446 1125 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 1125 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1125 G CA 0.000 45.168 45.100 0.113 0.000 0.502 1125 G HN 0.000 nan 8.290 nan 0.000 0.925