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 2eke_1_D DATA FIRST_RESID 105 DATA SEQUENCE DPLVPRGSXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXEV KPXXKPETHI NLKVSDGSSE IFFKIKKTTP LRRLMEAFAK DATA SEQUENCE RQGKEMDSLR FLYDGIRIQA DQTPEDLDME DNDIIEAHRE 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 105 D HA 0.000 nan 4.640 nan 0.000 0.175 105 D C 0.000 176.300 176.300 0.001 0.000 2.045 105 D CA 0.000 54.000 54.000 0.001 0.000 0.868 105 D CB 0.000 40.800 40.800 0.001 0.000 0.688 106 P HA -0.093 nan 4.420 nan 0.000 0.293 106 P C 0.036 177.336 177.300 0.001 0.000 1.870 106 P CA -0.390 62.711 63.100 0.000 0.000 1.629 106 P CB 0.236 31.936 31.700 0.000 0.000 0.569 107 L N -1.393 119.831 121.223 0.001 0.000 4.094 107 L HA -0.125 4.216 4.340 0.002 0.000 0.466 107 L C -0.699 176.171 176.870 0.001 0.000 0.991 107 L CA 0.031 54.871 54.840 0.001 0.000 0.821 107 L CB -0.721 41.339 42.059 0.001 0.000 1.201 107 L HN 0.113 nan 8.230 nan 0.000 0.757 108 V N 7.463 127.377 119.914 0.001 0.000 2.470 108 V HA 0.273 4.394 4.120 0.002 0.000 0.276 108 V C -1.184 174.910 176.094 0.001 0.000 1.040 108 V CA -0.899 61.402 62.300 0.001 0.000 1.008 108 V CB 0.328 32.151 31.823 0.001 0.000 0.990 108 V HN 0.774 nan 8.190 nan 0.000 0.477 109 P HA 0.398 nan 4.420 nan 0.000 0.282 109 P C -0.850 176.451 177.300 0.001 0.000 1.262 109 P CA -0.611 62.489 63.100 0.001 0.000 0.773 109 P CB 0.713 32.414 31.700 0.001 0.000 0.879 110 R N 1.905 122.405 120.500 0.001 0.000 2.247 110 R HA 0.562 4.903 4.340 0.002 0.000 0.329 110 R C 0.759 177.060 176.300 0.001 0.000 1.014 110 R CA -0.364 55.736 56.100 0.001 0.000 0.907 110 R CB 1.325 31.626 30.300 0.001 0.000 1.146 110 R HN 0.533 nan 8.270 nan 0.000 0.499 111 G N 0.896 109.697 108.800 0.001 0.000 2.425 111 G HA2 0.392 4.353 3.960 0.002 0.000 0.302 111 G HA3 0.392 4.353 3.960 0.002 0.000 0.302 111 G C -0.233 174.667 174.900 0.001 0.000 1.159 111 G CA -0.443 44.658 45.100 0.001 0.000 0.865 111 G HN 0.549 nan 8.290 nan 0.000 0.515 1014 V N 4.551 124.466 119.914 0.002 0.000 2.341 1014 V HA 0.187 4.308 4.120 0.002 0.000 0.248 1014 V C -0.025 176.070 176.094 0.002 0.000 1.107 1014 V CA 0.411 62.712 62.300 0.002 0.000 1.069 1014 V CB 0.089 31.913 31.823 0.002 0.000 1.177 1014 V HN 0.102 nan 8.190 nan 0.000 0.492 1015 K N 6.376 126.777 120.400 0.002 0.000 2.322 1015 K HA 0.389 4.710 4.320 0.002 0.000 0.283 1015 K C -1.599 175.003 176.600 0.003 0.000 1.042 1015 K CA -0.941 55.348 56.287 0.002 0.000 0.958 1015 K CB 0.602 33.103 32.500 0.003 0.000 0.984 1015 K HN 0.555 nan 8.250 nan 0.000 0.473 1020 P HA 0.388 nan 4.420 nan 0.000 0.306 1020 P C -1.180 176.125 177.300 0.008 0.000 1.900 1020 P CA -0.356 62.749 63.100 0.009 0.000 1.516 1020 P CB 0.985 32.687 31.700 0.004 0.000 1.387 1021 E N 0.114 120.325 120.200 0.019 0.000 2.435 1021 E HA 0.161 4.512 4.350 0.002 0.000 0.254 1021 E C 0.698 177.295 176.600 -0.004 0.000 1.289 1021 E CA 0.410 56.827 56.400 0.027 0.000 0.983 1021 E CB 0.662 30.399 29.700 0.061 0.000 1.010 1021 E HN 0.409 nan 8.360 nan 0.000 0.509 1022 T N -0.511 114.039 114.554 -0.007 0.000 2.978 1022 T HA -0.009 4.342 4.350 0.002 0.000 0.262 1022 T C 0.381 174.833 174.700 -0.415 0.000 1.063 1022 T CA 0.818 62.808 62.100 -0.183 0.000 1.140 1022 T CB -0.050 68.718 68.868 -0.168 0.000 0.886 1022 T HN 0.344 nan 8.240 nan 0.000 0.470 1023 H N 0.360 119.437 119.070 0.012 0.000 2.797 1023 H HA 0.721 5.278 4.556 0.002 0.000 0.362 1023 H C -0.448 174.894 175.328 0.023 0.000 1.183 1023 H CA -1.157 54.902 56.048 0.018 0.000 1.197 1023 H CB 2.272 32.050 29.762 0.026 0.000 1.835 1023 H HN 0.232 nan 8.280 nan 0.000 0.567 1024 I N -0.920 119.741 120.570 0.151 0.000 2.827 1024 I HA 0.393 4.564 4.170 0.002 0.000 0.298 1024 I C -1.074 175.122 176.117 0.132 0.000 1.235 1024 I CA -1.097 60.267 61.300 0.108 0.000 1.021 1024 I CB 2.529 40.562 38.000 0.056 0.000 1.259 1024 I HN 0.274 nan 8.210 nan 0.000 0.427 1025 N N 5.083 123.867 118.700 0.140 0.000 2.479 1025 N HA 0.649 5.390 4.740 0.002 0.000 0.285 1025 N C -1.173 174.456 175.510 0.199 0.000 1.075 1025 N CA -0.279 52.889 53.050 0.197 0.000 0.967 1025 N CB 2.220 40.833 38.487 0.210 0.000 1.137 1025 N HN 0.531 nan 8.380 nan 0.000 0.472 1026 L N 0.977 122.333 121.223 0.222 0.000 2.401 1026 L HA 0.437 4.778 4.340 0.002 0.000 0.266 1026 L C 0.079 176.964 176.870 0.025 0.000 0.991 1026 L CA -0.784 54.128 54.840 0.120 0.000 0.818 1026 L CB 2.505 44.601 42.059 0.062 0.000 1.321 1026 L HN 0.292 nan 8.230 nan 0.000 0.413 1027 K N 2.273 122.553 120.400 -0.199 0.000 2.240 1027 K HA 0.589 4.910 4.320 0.002 0.000 0.271 1027 K C -1.367 175.072 176.600 -0.269 0.000 1.018 1027 K CA -0.498 55.413 56.287 -0.627 0.000 0.874 1027 K CB 1.530 33.535 32.500 -0.824 0.000 1.098 1027 K HN 0.364 nan 8.250 nan 0.000 0.458 1028 V N 3.136 122.952 119.914 -0.164 0.000 2.370 1028 V HA 0.318 4.439 4.120 0.002 0.000 0.283 1028 V C -0.309 175.717 176.094 -0.113 0.000 1.023 1028 V CA -0.638 61.571 62.300 -0.151 0.000 0.857 1028 V CB 1.245 32.971 31.823 -0.162 0.000 0.985 1028 V HN 0.807 nan 8.190 nan 0.000 0.443 1029 S N 2.246 117.845 115.700 -0.168 0.000 2.542 1029 S HA 0.569 5.040 4.470 0.002 0.000 0.293 1029 S C -0.101 174.435 174.600 -0.105 0.000 1.089 1029 S CA -0.554 57.614 58.200 -0.054 0.000 0.961 1029 S CB 1.784 64.948 63.200 -0.058 0.000 1.062 1029 S HN 0.917 nan 8.310 nan 0.000 0.483 1030 D N 1.443 121.862 120.400 0.032 0.000 2.479 1030 D HA 0.323 4.964 4.640 0.002 0.000 0.218 1030 D C 1.210 177.469 176.300 -0.068 0.000 1.177 1030 D CA 0.456 54.430 54.000 -0.042 0.000 0.830 1030 D CB 0.036 40.919 40.800 0.138 0.000 1.014 1030 D HN 0.939 nan 8.370 nan 0.000 0.503 1031 G N 0.423 109.197 108.800 -0.043 0.000 2.279 1031 G HA2 -0.344 3.618 3.960 0.002 0.000 0.223 1031 G HA3 -0.344 3.618 3.960 0.002 0.000 0.223 1031 G C 1.211 176.114 174.900 0.005 0.000 1.015 1031 G CA 0.610 45.695 45.100 -0.026 0.000 0.621 1031 G HN 0.732 nan 8.290 nan 0.000 0.506 1032 S N -1.473 114.239 115.700 0.020 0.000 2.575 1032 S HA 0.641 5.112 4.470 0.002 0.000 0.230 1032 S C 0.675 175.297 174.600 0.038 0.000 1.062 1032 S CA 1.245 59.460 58.200 0.024 0.000 0.913 1032 S CB 0.835 64.045 63.200 0.017 0.000 0.837 1032 S HN 1.507 nan 8.310 nan 0.000 0.487 1033 S N 0.710 116.447 115.700 0.061 0.000 2.548 1033 S HA 0.580 5.051 4.470 0.002 0.000 0.286 1033 S C -2.007 172.668 174.600 0.125 0.000 1.098 1033 S CA -0.590 57.656 58.200 0.078 0.000 0.930 1033 S CB 1.704 64.935 63.200 0.053 0.000 1.070 1033 S HN 0.409 nan 8.310 nan 0.000 0.480 1034 E N 2.758 123.030 120.200 0.119 0.000 2.224 1034 E HA 0.526 4.877 4.350 0.002 0.000 0.265 1034 E C -1.174 175.514 176.600 0.146 0.000 0.878 1034 E CA -0.480 55.984 56.400 0.107 0.000 0.759 1034 E CB 1.903 31.642 29.700 0.065 0.000 1.164 1034 E HN 0.529 nan 8.360 nan 0.000 0.414 1035 I N 2.926 123.597 120.570 0.168 0.000 2.498 1035 I HA 0.385 4.556 4.170 0.002 0.000 0.290 1035 I C -0.833 175.298 176.117 0.024 0.000 1.032 1035 I CA -0.817 60.571 61.300 0.146 0.000 1.073 1035 I CB 1.053 39.186 38.000 0.221 0.000 1.251 1035 I HN 0.369 nan 8.210 nan 0.000 0.426 1036 F N 5.032 124.912 119.950 -0.117 0.000 2.399 1036 F HA 0.621 5.149 4.527 0.001 0.000 0.328 1036 F C -0.307 175.296 175.800 -0.328 0.000 1.084 1036 F CA -0.330 57.631 58.000 -0.065 0.000 1.053 1036 F CB 1.193 40.174 39.000 -0.032 0.000 1.209 1036 F HN 0.137 nan 8.300 nan 0.000 0.502 1037 F N 0.779 120.866 119.950 0.227 0.000 2.599 1037 F HA 0.433 4.961 4.527 0.001 0.000 0.311 1037 F C -0.458 175.418 175.800 0.126 0.000 1.076 1037 F CA -1.187 56.897 58.000 0.141 0.000 0.937 1037 F CB 2.139 41.190 39.000 0.086 0.000 1.282 1037 F HN 0.184 nan 8.300 nan 0.000 0.460 1038 K N 4.752 125.317 120.400 0.275 0.000 2.425 1038 K HA 0.716 5.037 4.320 0.002 0.000 0.259 1038 K C -1.369 175.356 176.600 0.208 0.000 0.978 1038 K CA -0.365 56.035 56.287 0.189 0.000 0.883 1038 K CB 0.996 33.547 32.500 0.086 0.000 1.110 1038 K HN 0.752 nan 8.250 nan 0.000 0.436 1039 I N -0.203 120.498 120.570 0.218 0.000 2.934 1039 I HA 0.501 4.672 4.170 0.002 0.000 0.306 1039 I C -1.137 175.106 176.117 0.210 0.000 1.110 1039 I CA -1.249 60.177 61.300 0.210 0.000 1.019 1039 I CB 2.012 40.060 38.000 0.080 0.000 1.227 1039 I HN 0.418 nan 8.210 nan 0.000 0.434 1040 K N 2.984 123.446 120.400 0.103 0.000 2.276 1040 K HA 0.261 4.582 4.320 0.002 0.000 0.283 1040 K C 0.585 177.098 176.600 -0.145 0.000 1.044 1040 K CA -0.351 55.782 56.287 -0.257 0.000 0.944 1040 K CB 1.154 33.472 32.500 -0.302 0.000 1.012 1040 K HN 0.672 nan 8.250 nan 0.000 0.472 1041 K N 0.773 121.076 120.400 -0.161 0.000 2.228 1041 K HA -0.166 4.155 4.320 0.002 0.000 0.205 1041 K C 1.285 177.829 176.600 -0.094 0.000 1.045 1041 K CA 2.114 58.337 56.287 -0.105 0.000 0.931 1041 K CB -0.115 32.329 32.500 -0.093 0.000 0.727 1041 K HN 0.739 nan 8.250 nan 0.000 0.458 1042 T N -2.327 112.167 114.554 -0.099 0.000 3.122 1042 T HA 0.056 4.407 4.350 0.002 0.000 0.250 1042 T C 0.552 175.212 174.700 -0.067 0.000 1.067 1042 T CA -0.358 61.697 62.100 -0.076 0.000 0.966 1042 T CB 0.151 68.978 68.868 -0.068 0.000 1.002 1042 T HN -0.149 nan 8.240 nan 0.000 0.542 1043 T N 4.712 119.224 114.554 -0.069 0.000 2.817 1043 T HA 0.387 4.738 4.350 0.002 0.000 0.293 1043 T C -2.642 172.014 174.700 -0.073 0.000 0.964 1043 T CA -1.131 60.935 62.100 -0.057 0.000 1.085 1043 T CB 1.117 69.962 68.868 -0.037 0.000 0.921 1043 T HN 0.098 nan 8.240 nan 0.000 0.502 1044 P HA 0.133 nan 4.420 nan 0.000 0.265 1044 P C 0.683 177.911 177.300 -0.120 0.000 1.193 1044 P CA -0.136 62.912 63.100 -0.086 0.000 0.765 1044 P CB 0.442 32.100 31.700 -0.071 0.000 0.823 1045 L N 2.318 123.451 121.223 -0.151 0.000 2.549 1045 L HA -0.116 4.225 4.340 0.002 0.000 0.229 1045 L C 2.480 179.193 176.870 -0.262 0.000 1.158 1045 L CA 0.809 55.517 54.840 -0.220 0.000 0.842 1045 L CB -0.519 41.395 42.059 -0.243 0.000 0.952 1045 L HN 0.466 nan 8.230 nan 0.000 0.452 1046 R N 0.318 120.704 120.500 -0.191 0.000 2.096 1046 R HA -0.204 4.137 4.340 0.002 0.000 0.240 1046 R C 2.420 178.609 176.300 -0.184 0.000 1.139 1046 R CA 1.473 57.467 56.100 -0.177 0.000 0.952 1046 R CB -0.019 30.218 30.300 -0.106 0.000 0.854 1046 R HN 0.229 nan 8.270 nan 0.000 0.436 1047 R N 0.784 121.193 120.500 -0.152 0.000 2.083 1047 R HA -0.171 4.170 4.340 0.002 0.000 0.237 1047 R C 2.408 178.586 176.300 -0.204 0.000 1.137 1047 R CA 1.474 57.499 56.100 -0.125 0.000 0.951 1047 R CB -1.204 29.049 30.300 -0.077 0.000 0.851 1047 R HN 0.391 nan 8.270 nan 0.000 0.434 1048 L N 0.551 121.574 121.223 -0.333 0.000 2.042 1048 L HA -0.194 4.147 4.340 0.002 0.000 0.210 1048 L C 2.411 178.921 176.870 -0.599 0.000 1.076 1048 L CA 1.500 55.957 54.840 -0.639 0.000 0.749 1048 L CB -0.160 41.494 42.059 -0.675 0.000 0.893 1048 L HN 0.133 nan 8.230 nan 0.000 0.432 1049 M N -0.526 118.730 119.600 -0.573 0.000 2.086 1049 M HA -0.236 4.245 4.480 0.002 0.000 0.261 1049 M C 2.090 178.283 176.300 -0.178 0.000 1.067 1049 M CA 2.068 56.933 55.300 -0.724 0.000 1.116 1049 M CB -0.420 31.624 32.600 -0.927 0.000 1.348 1049 M HN 0.273 nan 8.290 nan 0.000 0.407 1050 E N 0.374 120.503 120.200 -0.118 0.000 2.072 1050 E HA -0.144 4.207 4.350 0.002 0.000 0.191 1050 E C 2.148 178.790 176.600 0.070 0.000 0.985 1050 E CA 1.221 57.627 56.400 0.010 0.000 0.801 1050 E CB -0.246 29.447 29.700 -0.011 0.000 0.750 1050 E HN 0.523 nan 8.360 nan 0.000 0.452 1051 A N 1.194 124.046 122.820 0.053 0.000 1.902 1051 A HA -0.193 4.128 4.320 0.002 0.000 0.217 1051 A C 1.981 179.733 177.584 0.280 0.000 1.181 1051 A CA 1.099 53.239 52.037 0.172 0.000 0.623 1051 A CB -0.713 18.450 19.000 0.271 0.000 0.818 1051 A HN 0.299 nan 8.150 nan 0.000 0.443 1052 F N 0.884 120.937 119.950 0.172 0.000 2.075 1052 F HA -0.069 4.459 4.527 0.001 0.000 0.297 1052 F C 2.584 178.514 175.800 0.216 0.000 1.113 1052 F CA 1.325 59.500 58.000 0.292 0.000 1.218 1052 F CB -0.523 38.649 39.000 0.286 0.000 0.984 1052 F HN 0.254 nan 8.300 nan 0.000 0.472 1053 A N 0.123 123.143 122.820 0.333 0.000 1.883 1053 A HA -0.274 4.047 4.320 0.002 0.000 0.217 1053 A C 2.291 179.902 177.584 0.045 0.000 1.186 1053 A CA 2.093 54.250 52.037 0.200 0.000 0.624 1053 A CB -0.984 18.169 19.000 0.256 0.000 0.822 1053 A HN 0.472 nan 8.150 nan 0.000 0.444 1054 K N -0.887 119.548 120.400 0.059 0.000 2.009 1054 K HA -0.248 4.073 4.320 0.002 0.000 0.210 1054 K C 2.320 178.910 176.600 -0.017 0.000 1.049 1054 K CA 1.837 58.141 56.287 0.027 0.000 0.929 1054 K CB -0.178 32.349 32.500 0.045 0.000 0.714 1054 K HN 0.267 nan 8.250 nan 0.000 0.440 1055 R N 0.849 121.329 120.500 -0.034 0.000 2.117 1055 R HA -0.124 4.217 4.340 0.002 0.000 0.243 1055 R C 1.846 178.056 176.300 -0.151 0.000 1.143 1055 R CA 1.767 57.816 56.100 -0.086 0.000 0.968 1055 R CB -0.218 30.026 30.300 -0.094 0.000 0.863 1055 R HN 0.333 nan 8.270 nan 0.000 0.444 1056 Q N -0.878 118.784 119.800 -0.230 0.000 2.403 1056 Q HA 0.198 4.539 4.340 0.002 0.000 0.203 1056 Q C 0.552 176.495 176.000 -0.096 0.000 0.932 1056 Q CA 0.828 56.505 55.803 -0.210 0.000 0.945 1056 Q CB 0.549 29.096 28.738 -0.319 0.000 1.045 1056 Q HN 0.574 nan 8.270 nan 0.000 0.511 1057 G N 1.799 110.562 108.800 -0.061 0.000 2.256 1057 G HA2 -0.278 3.684 3.960 0.002 0.000 0.272 1057 G HA3 -0.278 3.684 3.960 0.002 0.000 0.272 1057 G C -0.282 174.613 174.900 -0.008 0.000 1.076 1057 G CA 0.392 45.477 45.100 -0.026 0.000 0.882 1057 G HN 0.227 nan 8.290 nan 0.000 0.497 1058 K N -0.301 120.102 120.400 0.006 0.000 2.435 1058 K HA 0.475 4.796 4.320 0.002 0.000 0.251 1058 K C -0.270 176.362 176.600 0.053 0.000 0.954 1058 K CA -1.094 55.210 56.287 0.028 0.000 0.820 1058 K CB 1.618 34.139 32.500 0.035 0.000 1.292 1058 K HN 0.067 nan 8.250 nan 0.000 0.436 1059 E N 2.376 122.607 120.200 0.050 0.000 2.360 1059 E HA -0.011 4.340 4.350 0.002 0.000 0.269 1059 E C 0.992 177.646 176.600 0.090 0.000 1.022 1059 E CA 0.064 56.499 56.400 0.059 0.000 0.887 1059 E CB 0.664 30.390 29.700 0.044 0.000 0.990 1059 E HN 0.514 nan 8.360 nan 0.000 0.426 1060 M N 1.960 121.622 119.600 0.103 0.000 2.089 1060 M HA -0.197 4.284 4.480 0.002 0.000 0.257 1060 M C 0.658 177.044 176.300 0.144 0.000 1.071 1060 M CA 1.701 57.090 55.300 0.148 0.000 1.096 1060 M CB -0.460 32.203 32.600 0.105 0.000 1.330 1060 M HN 0.397 nan 8.290 nan 0.000 0.403 1061 D N -0.527 119.928 120.400 0.092 0.000 2.378 1061 D HA -0.026 4.615 4.640 0.002 0.000 0.227 1061 D C 1.591 177.928 176.300 0.061 0.000 1.012 1061 D CA 0.840 54.885 54.000 0.074 0.000 0.905 1061 D CB -0.059 40.772 40.800 0.051 0.000 0.895 1061 D HN 0.447 nan 8.370 nan 0.000 0.532 1062 S N -0.729 115.008 115.700 0.062 0.000 2.540 1062 S HA 0.174 4.646 4.470 0.002 0.000 0.218 1062 S C 0.626 175.239 174.600 0.020 0.000 0.977 1062 S CA -0.387 57.837 58.200 0.039 0.000 0.918 1062 S CB 0.330 63.551 63.200 0.035 0.000 0.806 1062 S HN 0.036 nan 8.310 nan 0.000 0.496 1063 L N 1.612 122.849 121.223 0.024 0.000 2.333 1063 L HA 0.669 5.010 4.340 0.002 0.000 0.263 1063 L C -0.476 176.344 176.870 -0.083 0.000 1.014 1063 L CA -1.252 53.533 54.840 -0.092 0.000 0.820 1063 L CB 2.166 44.092 42.059 -0.221 0.000 1.352 1063 L HN 0.211 nan 8.230 nan 0.000 0.421 1064 R N 0.629 121.011 120.500 -0.197 0.000 2.532 1064 R HA 0.661 5.002 4.340 0.002 0.000 0.297 1064 R C -1.854 174.329 176.300 -0.194 0.000 0.984 1064 R CA -0.577 55.492 56.100 -0.051 0.000 0.884 1064 R CB 1.297 31.603 30.300 0.009 0.000 1.182 1064 R HN 0.175 nan 8.270 nan 0.000 0.442 1065 F N 3.390 123.348 119.950 0.013 0.000 2.420 1065 F HA 0.481 5.009 4.527 0.002 0.000 0.342 1065 F C -0.071 175.746 175.800 0.029 0.000 1.113 1065 F CA -0.856 57.136 58.000 -0.014 0.000 1.059 1065 F CB 1.484 40.434 39.000 -0.082 0.000 1.128 1065 F HN 0.231 nan 8.300 nan 0.000 0.475 1066 L N 3.649 124.990 121.223 0.197 0.000 2.362 1066 L HA 0.464 4.805 4.340 0.002 0.000 0.271 1066 L C -1.450 175.541 176.870 0.202 0.000 1.002 1066 L CA -1.206 53.734 54.840 0.167 0.000 0.818 1066 L CB 2.064 44.196 42.059 0.122 0.000 1.298 1066 L HN 0.488 nan 8.230 nan 0.000 0.420 1067 Y N 2.572 122.892 120.300 0.034 0.000 2.326 1067 Y HA 0.262 4.813 4.550 0.002 0.000 0.331 1067 Y C -0.013 175.894 175.900 0.011 0.000 0.962 1067 Y CA -1.103 57.007 58.100 0.016 0.000 1.167 1067 Y CB 0.791 39.255 38.460 0.006 0.000 1.148 1067 Y HN 0.709 nan 8.280 nan 0.000 0.463 1068 D N 4.764 124.936 120.400 -0.379 0.000 2.708 1068 D HA -0.200 4.441 4.640 0.002 0.000 0.236 1068 D C 1.209 177.413 176.300 -0.161 0.000 1.146 1068 D CA 1.872 55.664 54.000 -0.347 0.000 0.662 1068 D CB -1.109 39.362 40.800 -0.548 0.000 1.059 1068 D HN 1.267 nan 8.370 nan 0.000 0.428 1069 G N -0.995 107.758 108.800 -0.078 0.000 2.199 1069 G HA2 -0.328 3.633 3.960 0.002 0.000 0.254 1069 G HA3 -0.328 3.633 3.960 0.002 0.000 0.254 1069 G C 0.407 175.288 174.900 -0.031 0.000 0.982 1069 G CA 0.360 45.428 45.100 -0.052 0.000 0.632 1069 G HN 0.530 nan 8.290 nan 0.000 0.529 1070 I N 0.733 121.299 120.570 -0.006 0.000 2.412 1070 I HA 0.409 4.580 4.170 0.002 0.000 0.296 1070 I C 0.858 177.013 176.117 0.064 0.000 0.987 1070 I CA -1.091 60.222 61.300 0.022 0.000 1.180 1070 I CB 1.640 39.658 38.000 0.030 0.000 1.340 1070 I HN 0.135 nan 8.210 nan 0.000 0.455 1071 R N 6.011 126.541 120.500 0.050 0.000 2.489 1071 R HA 0.331 4.672 4.340 0.002 0.000 0.287 1071 R C -0.767 175.582 176.300 0.082 0.000 1.053 1071 R CA -0.055 56.088 56.100 0.072 0.000 1.036 1071 R CB 0.404 30.734 30.300 0.050 0.000 0.966 1071 R HN 0.541 nan 8.270 nan 0.000 0.432 1072 I N 4.363 124.997 120.570 0.106 0.000 2.499 1072 I HA 0.127 4.298 4.170 0.002 0.000 0.296 1072 I C 0.110 176.253 176.117 0.043 0.000 0.992 1072 I CA -0.500 60.840 61.300 0.065 0.000 1.297 1072 I CB 1.664 39.691 38.000 0.045 0.000 1.410 1072 I HN 0.632 nan 8.210 nan 0.000 0.507 1073 Q N 4.630 124.433 119.800 0.005 0.000 2.333 1073 Q HA 0.569 4.910 4.340 0.002 0.000 0.267 1073 Q C 0.380 176.354 176.000 -0.044 0.000 1.012 1073 Q CA -0.785 55.015 55.803 -0.005 0.000 0.824 1073 Q CB 2.033 30.771 28.738 0.000 0.000 1.290 1073 Q HN 0.752 nan 8.270 nan 0.000 0.449 1074 A N 3.391 126.177 122.820 -0.057 0.000 1.969 1074 A HA -0.340 3.981 4.320 0.002 0.000 0.223 1074 A C 1.397 178.933 177.584 -0.080 0.000 1.218 1074 A CA 2.458 54.441 52.037 -0.089 0.000 0.667 1074 A CB -0.717 18.242 19.000 -0.068 0.000 0.826 1074 A HN 0.945 nan 8.150 nan 0.000 0.472 1075 D N -0.276 120.091 120.400 -0.054 0.000 2.224 1075 D HA -0.044 4.597 4.640 0.002 0.000 0.205 1075 D C 0.791 177.058 176.300 -0.054 0.000 0.965 1075 D CA 0.493 54.464 54.000 -0.048 0.000 0.852 1075 D CB -0.190 40.591 40.800 -0.032 0.000 0.947 1075 D HN 0.687 nan 8.370 nan 0.000 0.494 1076 Q N 0.922 120.687 119.800 -0.057 0.000 2.364 1076 Q HA 0.159 4.500 4.340 0.002 0.000 0.267 1076 Q C 0.515 176.464 176.000 -0.085 0.000 0.999 1076 Q CA 0.249 56.015 55.803 -0.061 0.000 0.886 1076 Q CB 0.863 29.570 28.738 -0.053 0.000 1.243 1076 Q HN 0.132 nan 8.270 nan 0.000 0.415 1077 T N -1.380 113.125 114.554 -0.081 0.000 2.944 1077 T HA 0.321 4.672 4.350 0.002 0.000 0.284 1077 T C -2.154 172.477 174.700 -0.115 0.000 1.010 1077 T CA -2.259 59.785 62.100 -0.094 0.000 1.025 1077 T CB 1.340 70.163 68.868 -0.075 0.000 1.079 1077 T HN 0.214 nan 8.240 nan 0.000 0.516 1078 P HA -0.038 nan 4.420 nan 0.000 0.218 1078 P C 1.337 178.563 177.300 -0.123 0.000 1.148 1078 P CA 0.862 63.867 63.100 -0.159 0.000 0.822 1078 P CB 0.167 31.789 31.700 -0.130 0.000 0.784 1079 E N -0.494 119.654 120.200 -0.087 0.000 2.072 1079 E HA -0.177 4.174 4.350 0.002 0.000 0.191 1079 E C 1.433 178.004 176.600 -0.048 0.000 0.985 1079 E CA 0.984 57.348 56.400 -0.060 0.000 0.801 1079 E CB -0.278 29.390 29.700 -0.053 0.000 0.750 1079 E HN 0.159 nan 8.360 nan 0.000 0.452 1080 D N 0.308 120.676 120.400 -0.053 0.000 2.144 1080 D HA -0.142 4.499 4.640 0.002 0.000 0.199 1080 D C 1.573 177.860 176.300 -0.022 0.000 0.984 1080 D CA 0.921 54.900 54.000 -0.034 0.000 0.834 1080 D CB 0.042 40.820 40.800 -0.037 0.000 0.955 1080 D HN 0.290 nan 8.370 nan 0.000 0.465 1081 L N 0.567 121.759 121.223 -0.051 0.000 2.629 1081 L HA 0.055 4.396 4.340 0.002 0.000 0.230 1081 L C -0.103 176.781 176.870 0.023 0.000 1.151 1081 L CA -0.082 54.746 54.840 -0.020 0.000 0.924 1081 L CB 0.006 41.984 42.059 -0.135 0.000 1.137 1081 L HN -0.156 nan 8.230 nan 0.000 0.457 1082 D N 0.312 120.712 120.400 -0.001 0.000 2.811 1082 D HA -0.207 4.434 4.640 0.002 0.000 0.231 1082 D C 0.415 176.738 176.300 0.039 0.000 1.157 1082 D CA 0.937 54.954 54.000 0.029 0.000 0.716 1082 D CB -0.813 40.029 40.800 0.069 0.000 1.077 1082 D HN 0.378 nan 8.370 nan 0.000 0.428 1083 M N 0.286 119.840 119.600 -0.077 0.000 2.248 1083 M HA 0.121 4.602 4.480 0.002 0.000 0.337 1083 M C 0.948 177.243 176.300 -0.008 0.000 1.121 1083 M CA 0.911 56.149 55.300 -0.103 0.000 1.155 1083 M CB 0.770 33.175 32.600 -0.325 0.000 1.514 1083 M HN -0.107 nan 8.290 nan 0.000 0.452 1084 E N 0.356 120.585 120.200 0.048 0.000 2.320 1084 E HA 0.235 4.586 4.350 0.002 0.000 0.264 1084 E C -1.431 175.205 176.600 0.060 0.000 0.923 1084 E CA -1.010 55.421 56.400 0.051 0.000 0.796 1084 E CB 1.388 31.128 29.700 0.067 0.000 1.262 1084 E HN 0.505 nan 8.360 nan 0.000 0.428 1085 D N 1.224 121.660 120.400 0.061 0.000 2.531 1085 D HA -0.077 4.564 4.640 0.002 0.000 0.239 1085 D C -0.106 176.254 176.300 0.099 0.000 1.144 1085 D CA 1.070 55.117 54.000 0.079 0.000 0.869 1085 D CB 0.103 40.947 40.800 0.072 0.000 1.160 1085 D HN 0.468 nan 8.370 nan 0.000 0.484 1086 N N 1.371 120.149 118.700 0.130 0.000 2.925 1086 N HA -0.173 4.568 4.740 0.002 0.000 0.244 1086 N C -0.832 174.756 175.510 0.130 0.000 1.000 1086 N CA 0.585 53.733 53.050 0.164 0.000 0.895 1086 N CB -1.063 37.518 38.487 0.156 0.000 1.119 1086 N HN 0.519 nan 8.380 nan 0.000 0.569 1087 D N 0.617 121.087 120.400 0.115 0.000 2.371 1087 D HA 0.396 5.037 4.640 0.002 0.000 0.242 1087 D C 0.996 177.361 176.300 0.108 0.000 1.218 1087 D CA 0.177 54.264 54.000 0.143 0.000 0.945 1087 D CB 0.809 41.735 40.800 0.210 0.000 1.137 1087 D HN 0.145 nan 8.370 nan 0.000 0.464 1088 I N 0.886 121.542 120.570 0.145 0.000 2.493 1088 I HA 0.372 4.543 4.170 0.002 0.000 0.298 1088 I C -0.210 175.989 176.117 0.136 0.000 0.998 1088 I CA -0.675 60.670 61.300 0.075 0.000 1.137 1088 I CB 1.626 39.647 38.000 0.034 0.000 1.310 1088 I HN 0.040 nan 8.210 nan 0.000 0.445 1089 I N 4.862 125.455 120.570 0.038 0.000 2.466 1089 I HA 0.299 4.470 4.170 0.002 0.000 0.289 1089 I C -0.469 175.626 176.117 -0.036 0.000 1.026 1089 I CA -0.555 60.778 61.300 0.055 0.000 1.078 1089 I CB 1.794 39.797 38.000 0.006 0.000 1.249 1089 I HN 0.539 nan 8.210 nan 0.000 0.429 1090 E N 5.068 125.262 120.200 -0.011 0.000 2.175 1090 E HA 0.597 4.948 4.350 0.002 0.000 0.278 1090 E C -0.632 175.805 176.600 -0.273 0.000 0.969 1090 E CA -0.716 55.596 56.400 -0.146 0.000 0.796 1090 E CB 2.192 31.868 29.700 -0.040 0.000 1.104 1090 E HN 0.638 nan 8.360 nan 0.000 0.395 1091 A N 4.728 127.240 122.820 -0.512 0.000 2.249 1091 A HA 0.376 4.697 4.320 0.002 0.000 0.314 1091 A C -0.790 176.447 177.584 -0.580 0.000 1.290 1091 A CA -0.560 51.060 52.037 -0.695 0.000 0.893 1091 A CB 0.393 18.932 19.000 -0.768 0.000 1.165 1091 A HN 0.607 nan 8.150 nan 0.000 0.530 1092 H N 0.914 119.803 119.070 -0.301 0.000 2.710 1092 H HA 0.672 5.228 4.556 0.001 0.000 0.361 1092 H C 0.827 176.067 175.328 -0.148 0.000 1.175 1092 H CA -0.284 55.667 56.048 -0.163 0.000 1.206 1092 H CB 1.394 31.087 29.762 -0.116 0.000 1.750 1092 H HN 0.872 nan 8.280 nan 0.000 0.553 1093 R N 1.547 122.075 120.500 0.046 0.000 2.491 1093 R HA 0.098 4.439 4.340 0.002 0.000 0.283 1093 R C 0.497 176.806 176.300 0.015 0.000 1.072 1093 R CA -0.415 55.692 56.100 0.012 0.000 1.048 1093 R CB -0.265 30.045 30.300 0.018 0.000 0.983 1093 R HN 0.764 nan 8.270 nan 0.000 0.450 1094 E N 0.000 120.202 120.200 0.004 0.000 2.725 1094 E HA 0.000 4.351 4.350 0.002 0.000 0.291 1094 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1094 E CB 0.000 29.708 29.700 0.013 0.000 0.812 1094 E HN 0.000 nan 8.360 nan 0.000 0.440