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 1juf_1_B DATA FIRST_RESID 1001 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 1001 I HA 0.000 nan 4.170 nan 0.000 0.288 1001 I C 0.000 176.150 176.117 0.055 0.000 1.063 1001 I CA 0.000 61.307 61.300 0.012 0.000 1.566 1001 I CB 0.000 38.011 38.000 0.018 0.000 1.214 1002 Q N 1.693 121.553 119.800 0.101 0.000 2.456 1002 Q HA 0.574 4.924 4.340 0.018 0.000 0.284 1002 Q C -1.330 174.789 176.000 0.198 0.000 1.061 1002 Q CA -0.861 55.066 55.803 0.207 0.000 0.799 1002 Q CB 3.379 32.267 28.738 0.249 0.000 1.445 1002 Q HN 0.011 nan 8.270 nan 0.000 0.411 1003 K N 0.896 121.452 120.400 0.260 0.000 2.207 1003 K HA 0.415 4.746 4.320 0.018 0.000 0.255 1003 K C -0.724 175.971 176.600 0.158 0.000 0.941 1003 K CA -0.702 55.694 56.287 0.181 0.000 0.825 1003 K CB 1.628 34.228 32.500 0.166 0.000 1.119 1003 K HN 0.611 nan 8.250 nan 0.000 0.430 1004 T N 0.531 115.156 114.554 0.117 0.000 2.723 1004 T HA 0.197 4.558 4.350 0.018 0.000 0.297 1004 T C -1.958 172.776 174.700 0.057 0.000 0.925 1004 T CA -1.884 60.269 62.100 0.088 0.000 1.030 1004 T CB 0.087 69.004 68.868 0.082 0.000 0.905 1004 T HN 0.337 nan 8.240 nan 0.000 0.502 1005 P HA -0.012 nan 4.420 nan 0.000 0.264 1005 P C -0.518 176.803 177.300 0.034 0.000 1.179 1005 P CA 0.013 63.134 63.100 0.035 0.000 0.763 1005 P CB 0.583 32.221 31.700 -0.104 0.000 0.806 1006 Q N 2.238 122.066 119.800 0.047 0.000 2.256 1006 Q HA 0.547 4.898 4.340 0.018 0.000 0.257 1006 Q C 0.049 176.065 176.000 0.027 0.000 0.936 1006 Q CA -0.587 55.236 55.803 0.034 0.000 0.903 1006 Q CB 1.729 30.484 28.738 0.029 0.000 1.263 1006 Q HN 0.468 nan 8.270 nan 0.000 0.440 1007 I N 1.404 122.003 120.570 0.048 0.000 2.545 1007 I HA 0.312 4.492 4.170 0.018 0.000 0.292 1007 I C -0.280 175.920 176.117 0.138 0.000 1.040 1007 I CA -0.546 60.799 61.300 0.074 0.000 1.068 1007 I CB 2.080 40.111 38.000 0.050 0.000 1.251 1007 I HN 0.252 nan 8.210 nan 0.000 0.424 1008 Q N 4.616 124.556 119.800 0.232 0.000 2.323 1008 Q HA 0.626 4.977 4.340 0.018 0.000 0.271 1008 Q C -1.521 174.745 176.000 0.443 0.000 1.048 1008 Q CA -0.802 55.198 55.803 0.330 0.000 0.792 1008 Q CB 3.499 32.446 28.738 0.347 0.000 1.280 1008 Q HN 0.384 nan 8.270 nan 0.000 0.441 1009 V N 4.065 124.224 119.914 0.408 0.000 2.409 1009 V HA 0.593 4.724 4.120 0.018 0.000 0.291 1009 V C -1.175 175.226 176.094 0.511 0.000 1.020 1009 V CA -0.599 61.884 62.300 0.304 0.000 0.848 1009 V CB 0.553 32.520 31.823 0.239 0.000 0.990 1009 V HN 0.723 nan 8.190 nan 0.000 0.430 1010 Y N 1.657 122.068 120.300 0.185 0.000 2.677 1010 Y HA 0.751 5.312 4.550 0.017 0.000 0.334 1010 Y C -0.232 175.681 175.900 0.022 0.000 1.196 1010 Y CA -1.424 56.844 58.100 0.280 0.000 1.059 1010 Y CB 0.859 39.437 38.460 0.197 0.000 1.315 1010 Y HN 0.528 nan 8.280 nan 0.000 0.455 1011 S N 0.973 116.803 115.700 0.216 0.000 2.616 1011 S HA 0.408 4.889 4.470 0.018 0.000 0.277 1011 S C 0.846 175.477 174.600 0.051 0.000 1.234 1011 S CA -0.488 57.715 58.200 0.006 0.000 1.028 1011 S CB 2.058 65.395 63.200 0.229 0.000 0.988 1011 S HN 1.005 nan 8.310 nan 0.000 0.522 1012 R N 0.683 121.119 120.500 -0.107 0.000 2.075 1012 R HA -0.029 4.321 4.340 0.018 0.000 0.232 1012 R C 0.073 176.191 176.300 -0.303 0.000 1.126 1012 R CA 1.054 57.006 56.100 -0.248 0.000 0.963 1012 R CB -0.111 29.908 30.300 -0.468 0.000 0.858 1012 R HN 0.781 nan 8.270 nan 0.000 0.435 1013 H N -0.245 118.874 119.070 0.081 0.000 2.621 1013 H HA 0.343 4.910 4.556 0.019 0.000 0.360 1013 H C -2.367 173.029 175.328 0.113 0.000 1.163 1013 H CA -2.899 53.194 56.048 0.074 0.000 1.194 1013 H CB 1.274 31.057 29.762 0.035 0.000 1.649 1013 H HN 0.021 nan 8.280 nan 0.000 0.532 1014 P HA -0.006 nan 4.420 nan 0.000 0.262 1014 P C -2.303 175.112 177.300 0.191 0.000 1.182 1014 P CA -0.652 62.563 63.100 0.191 0.000 0.761 1014 P CB -0.081 31.698 31.700 0.131 0.000 0.795 1015 P HA 0.211 nan 4.420 nan 0.000 0.279 1015 P C -0.799 176.581 177.300 0.133 0.000 1.239 1015 P CA -0.008 63.225 63.100 0.221 0.000 0.789 1015 P CB 1.240 33.226 31.700 0.477 0.000 0.933 1016 E N 1.775 122.014 120.200 0.065 0.000 2.260 1016 E HA 0.230 4.591 4.350 0.018 0.000 0.266 1016 E C -0.601 176.007 176.600 0.013 0.000 0.887 1016 E CA -0.906 55.516 56.400 0.038 0.000 0.777 1016 E CB 1.210 30.917 29.700 0.012 0.000 1.205 1016 E HN 0.381 nan 8.360 nan 0.000 0.414 1017 N N 1.140 119.861 118.700 0.034 0.000 2.412 1017 N HA 0.046 4.796 4.740 0.018 0.000 0.258 1017 N C 1.085 176.592 175.510 -0.005 0.000 1.236 1017 N CA 1.485 54.550 53.050 0.025 0.000 0.882 1017 N CB 0.971 39.486 38.487 0.047 0.000 1.066 1017 N HN 0.947 nan 8.380 nan 0.000 0.465 1018 G N 0.986 109.771 108.800 -0.025 0.000 2.217 1018 G HA2 -0.295 3.676 3.960 0.018 0.000 0.246 1018 G HA3 -0.295 3.676 3.960 0.018 0.000 0.246 1018 G C 0.199 175.065 174.900 -0.058 0.000 0.990 1018 G CA 0.334 45.415 45.100 -0.031 0.000 0.627 1018 G HN 0.644 nan 8.290 nan 0.000 0.522 1019 K N 1.511 121.862 120.400 -0.082 0.000 2.240 1019 K HA 0.538 4.869 4.320 0.018 0.000 0.271 1019 K C -2.522 173.987 176.600 -0.151 0.000 1.018 1019 K CA -2.206 54.026 56.287 -0.093 0.000 0.874 1019 K CB 1.405 33.862 32.500 -0.072 0.000 1.098 1019 K HN -0.026 nan 8.250 nan 0.000 0.458 1020 P HA -0.018 nan 4.420 nan 0.000 0.264 1020 P C -0.911 176.317 177.300 -0.121 0.000 1.183 1020 P CA 0.188 63.210 63.100 -0.130 0.000 0.763 1020 P CB 0.524 32.185 31.700 -0.065 0.000 0.807 1021 N N 2.346 120.955 118.700 -0.151 0.000 3.418 1021 N HA 0.531 5.282 4.740 0.018 0.000 0.316 1021 N C -1.556 174.055 175.510 0.167 0.000 1.601 1021 N CA -0.553 52.495 53.050 -0.002 0.000 0.805 1021 N CB 1.193 39.569 38.487 -0.186 0.000 1.873 1021 N HN 0.101 nan 8.380 nan 0.000 0.615 1022 I N 1.591 122.303 120.570 0.237 0.000 2.499 1022 I HA 0.334 4.515 4.170 0.018 0.000 0.288 1022 I C -0.953 175.097 176.117 -0.112 0.000 1.048 1022 I CA -0.744 60.622 61.300 0.110 0.000 1.062 1022 I CB 2.313 40.297 38.000 -0.027 0.000 1.238 1022 I HN 0.331 nan 8.210 nan 0.000 0.426 1023 L N 7.687 128.590 121.223 -0.533 0.000 2.282 1023 L HA 0.543 4.894 4.340 0.018 0.000 0.288 1023 L C -0.685 175.824 176.870 -0.601 0.000 1.033 1023 L CA 0.087 54.294 54.840 -1.055 0.000 0.807 1023 L CB 0.688 41.645 42.059 -1.837 0.000 1.209 1023 L HN 0.477 nan 8.230 nan 0.000 0.423 1024 N N 3.437 121.743 118.700 -0.657 0.000 2.417 1024 N HA 0.459 5.210 4.740 0.018 0.000 0.300 1024 N C -1.432 173.795 175.510 -0.472 0.000 1.102 1024 N CA -0.347 52.355 53.050 -0.580 0.000 0.886 1024 N CB 1.922 39.832 38.487 -0.963 0.000 1.203 1024 N HN 0.641 nan 8.380 nan 0.000 0.496 1025 c N 3.100 121.585 118.600 -0.191 0.000 2.478 1025 c HA 0.388 4.969 4.570 0.018 0.000 0.334 1025 c C -1.264 172.922 174.090 0.160 0.000 1.106 1025 c CA -0.746 55.571 56.329 -0.019 0.000 1.363 1025 c CB -1.285 41.201 42.510 -0.040 0.000 1.941 1025 c HN 0.669 nan 8.230 nan 0.000 0.436 1026 Y N 5.778 126.165 120.300 0.144 0.000 2.353 1026 Y HA 0.678 5.241 4.550 0.022 0.000 0.340 1026 Y C -0.584 175.432 175.900 0.194 0.000 0.972 1026 Y CA -0.535 57.695 58.100 0.217 0.000 1.157 1026 Y CB 1.197 39.864 38.460 0.344 0.000 1.157 1026 Y HN 0.521 nan 8.280 nan 0.000 0.495 1027 V N 6.553 126.443 119.914 -0.040 0.000 2.448 1027 V HA 0.607 4.737 4.120 0.018 0.000 0.295 1027 V C -0.107 176.009 176.094 0.036 0.000 1.025 1027 V CA -0.387 61.893 62.300 -0.032 0.000 0.859 1027 V CB 1.461 33.263 31.823 -0.035 0.000 0.988 1027 V HN 0.887 nan 8.190 nan 0.000 0.431 1028 T N 0.708 115.273 114.554 0.018 0.000 2.864 1028 T HA 0.528 4.889 4.350 0.018 0.000 0.289 1028 T C -0.266 174.537 174.700 0.172 0.000 1.082 1028 T CA -0.651 61.481 62.100 0.052 0.000 1.009 1028 T CB 1.885 70.630 68.868 -0.205 0.000 1.234 1028 T HN 0.488 nan 8.240 nan 0.000 0.526 1029 Q N 0.128 119.969 119.800 0.068 0.000 2.468 1029 Q HA -0.150 4.201 4.340 0.018 0.000 0.289 1029 Q C -0.839 175.247 176.000 0.143 0.000 1.299 1029 Q CA 0.654 56.500 55.803 0.072 0.000 0.838 1029 Q CB -2.097 26.680 28.738 0.064 0.000 1.195 1029 Q HN 0.743 nan 8.270 nan 0.000 0.456 1030 F N -2.179 117.799 119.950 0.047 0.000 2.556 1030 F HA 0.890 5.425 4.527 0.014 0.000 0.327 1030 F C -0.083 175.838 175.800 0.203 0.000 1.059 1030 F CA -1.177 56.786 58.000 -0.061 0.000 0.953 1030 F CB 1.650 40.399 39.000 -0.419 0.000 1.227 1030 F HN 0.048 nan 8.300 nan 0.000 0.478 1031 H N 1.093 120.361 119.070 0.330 0.000 3.151 1031 H HA 0.295 4.869 4.556 0.029 0.000 0.333 1031 H C -3.189 172.428 175.328 0.481 0.000 1.093 1031 H CA -1.469 54.822 56.048 0.406 0.000 1.342 1031 H CB 3.016 32.935 29.762 0.262 0.000 1.983 1031 H HN 0.530 nan 8.280 nan 0.000 0.503 1032 P HA 0.100 nan 4.420 nan 0.000 0.274 1032 P C -2.161 175.188 177.300 0.081 0.000 1.260 1032 P CA -0.946 62.228 63.100 0.123 0.000 0.793 1032 P CB 0.725 32.485 31.700 0.101 0.000 1.048 1033 P HA -0.125 nan 4.420 nan 0.000 0.226 1033 P C 0.724 178.017 177.300 -0.013 0.000 1.153 1033 P CA 1.209 63.978 63.100 -0.551 0.000 0.777 1033 P CB -0.279 30.550 31.700 -1.450 0.000 0.794 1034 H N 0.994 120.035 119.070 -0.049 0.000 2.803 1034 H HA 0.361 4.926 4.556 0.016 0.000 0.330 1034 H C -0.486 174.863 175.328 0.035 0.000 1.057 1034 H CA 0.309 56.340 56.048 -0.029 0.000 1.458 1034 H CB 0.187 29.907 29.762 -0.071 0.000 1.470 1034 H HN 0.034 nan 8.280 nan 0.000 0.560 1035 I N 3.809 124.089 120.570 -0.484 0.000 2.908 1035 I HA 0.186 4.367 4.170 0.018 0.000 0.300 1035 I C -1.371 174.510 176.117 -0.394 0.000 1.385 1035 I CA -0.633 60.490 61.300 -0.295 0.000 1.004 1035 I CB 2.439 40.175 38.000 -0.440 0.000 1.309 1035 I HN 0.632 nan 8.210 nan 0.000 0.449 1036 E N 6.727 126.797 120.200 -0.216 0.000 2.176 1036 E HA 0.580 4.941 4.350 0.018 0.000 0.267 1036 E C -1.679 174.837 176.600 -0.140 0.000 0.893 1036 E CA -0.620 55.682 56.400 -0.162 0.000 0.761 1036 E CB 1.676 31.333 29.700 -0.071 0.000 1.133 1036 E HN 0.464 nan 8.360 nan 0.000 0.409 1037 I N 3.992 124.481 120.570 -0.135 0.000 2.447 1037 I HA 0.245 4.426 4.170 0.018 0.000 0.287 1037 I C -0.443 175.619 176.117 -0.092 0.000 1.023 1037 I CA -0.537 60.693 61.300 -0.116 0.000 1.083 1037 I CB 1.840 39.767 38.000 -0.122 0.000 1.245 1037 I HN 0.398 nan 8.210 nan 0.000 0.434 1038 Q N 6.408 126.160 119.800 -0.080 0.000 2.387 1038 Q HA 0.681 5.032 4.340 0.018 0.000 0.273 1038 Q C -1.118 174.839 176.000 -0.072 0.000 1.089 1038 Q CA -0.947 54.814 55.803 -0.070 0.000 0.824 1038 Q CB 3.398 32.102 28.738 -0.057 0.000 1.367 1038 Q HN 0.532 nan 8.270 nan 0.000 0.443 1039 M N 2.875 122.435 119.600 -0.066 0.000 2.364 1039 M HA 0.523 5.014 4.480 0.018 0.000 0.334 1039 M C -1.067 175.216 176.300 -0.029 0.000 1.107 1039 M CA -0.575 54.688 55.300 -0.061 0.000 0.988 1039 M CB 1.271 33.820 32.600 -0.085 0.000 1.673 1039 M HN 0.371 nan 8.290 nan 0.000 0.441 1040 L N 2.484 123.698 121.223 -0.015 0.000 2.362 1040 L HA 0.632 4.983 4.340 0.018 0.000 0.271 1040 L C -0.448 176.438 176.870 0.025 0.000 1.002 1040 L CA -0.785 54.052 54.840 -0.006 0.000 0.818 1040 L CB 2.055 44.085 42.059 -0.050 0.000 1.298 1040 L HN 0.646 nan 8.230 nan 0.000 0.420 1041 K N 2.973 123.368 120.400 -0.008 0.000 2.450 1041 K HA 0.305 4.636 4.320 0.018 0.000 0.257 1041 K C -0.492 176.040 176.600 -0.113 0.000 0.953 1041 K CA -0.476 55.724 56.287 -0.145 0.000 0.844 1041 K CB 0.697 33.169 32.500 -0.046 0.000 1.103 1041 K HN 0.672 nan 8.250 nan 0.000 0.429 1042 N N 3.235 121.858 118.700 -0.128 0.000 2.721 1042 N HA -0.214 4.537 4.740 0.018 0.000 0.249 1042 N C 0.555 176.066 175.510 0.001 0.000 1.072 1042 N CA 1.546 54.570 53.050 -0.043 0.000 0.710 1042 N CB -1.376 37.080 38.487 -0.051 0.000 0.993 1042 N HN 1.106 nan 8.380 nan 0.000 0.547 1043 G N -1.157 107.654 108.800 0.017 0.000 2.225 1043 G HA2 -0.372 3.598 3.960 0.018 0.000 0.254 1043 G HA3 -0.372 3.598 3.960 0.018 0.000 0.254 1043 G C 0.009 174.909 174.900 0.001 0.000 0.988 1043 G CA 0.796 45.908 45.100 0.020 0.000 0.625 1043 G HN 0.680 nan 8.290 nan 0.000 0.527 1044 K N 1.187 121.584 120.400 -0.005 0.000 2.159 1044 K HA 0.510 4.841 4.320 0.018 0.000 0.266 1044 K C 0.351 176.949 176.600 -0.004 0.000 0.975 1044 K CA -0.798 55.487 56.287 -0.004 0.000 0.865 1044 K CB 0.519 33.019 32.500 -0.000 0.000 1.087 1044 K HN 0.166 nan 8.250 nan 0.000 0.446 1045 K N 3.694 124.090 120.400 -0.008 0.000 2.484 1045 K HA 0.046 4.377 4.320 0.018 0.000 0.280 1045 K C -0.108 176.491 176.600 -0.002 0.000 1.013 1045 K CA 0.304 56.584 56.287 -0.011 0.000 1.029 1045 K CB 0.347 32.837 32.500 -0.016 0.000 0.902 1045 K HN 0.477 nan 8.250 nan 0.000 0.481 1046 I N 5.855 126.425 120.570 0.000 0.000 2.352 1046 I HA 0.050 4.231 4.170 0.018 0.000 0.290 1046 I C -1.342 174.769 176.117 -0.010 0.000 1.036 1046 I CA -2.019 59.287 61.300 0.011 0.000 1.336 1046 I CB 1.154 39.168 38.000 0.023 0.000 1.407 1046 I HN 0.513 nan 8.210 nan 0.000 0.497 1047 P HA -0.123 nan 4.420 nan 0.000 0.214 1047 P C -0.053 177.231 177.300 -0.027 0.000 1.163 1047 P CA 1.270 64.361 63.100 -0.014 0.000 0.883 1047 P CB 0.139 31.836 31.700 -0.005 0.000 0.788 1048 K N 0.533 120.917 120.400 -0.027 0.000 2.184 1048 K HA 0.346 4.677 4.320 0.018 0.000 0.259 1048 K C -1.008 175.545 176.600 -0.079 0.000 1.119 1048 K CA -0.277 55.983 56.287 -0.044 0.000 0.991 1048 K CB 0.659 33.142 32.500 -0.028 0.000 1.522 1048 K HN -0.084 nan 8.250 nan 0.000 0.405 1049 V N 3.532 123.383 119.914 -0.105 0.000 2.409 1049 V HA 0.160 4.290 4.120 0.018 0.000 0.291 1049 V C 0.025 175.991 176.094 -0.212 0.000 1.020 1049 V CA -0.946 61.256 62.300 -0.163 0.000 0.848 1049 V CB 1.744 33.489 31.823 -0.130 0.000 0.990 1049 V HN 0.529 nan 8.190 nan 0.000 0.430 1050 E N 4.903 124.873 120.200 -0.384 0.000 2.313 1050 E HA 0.522 4.882 4.350 0.018 0.000 0.272 1050 E C -0.782 175.639 176.600 -0.299 0.000 1.038 1050 E CA -0.527 55.633 56.400 -0.399 0.000 0.863 1050 E CB 1.660 30.944 29.700 -0.695 0.000 1.060 1050 E HN 0.376 nan 8.360 nan 0.000 0.402 1051 M N 1.332 120.854 119.600 -0.129 0.000 2.321 1051 M HA 0.196 4.687 4.480 0.018 0.000 0.315 1051 M C 0.189 176.507 176.300 0.030 0.000 1.052 1051 M CA -0.788 54.490 55.300 -0.036 0.000 0.936 1051 M CB 1.638 34.217 32.600 -0.035 0.000 1.639 1051 M HN 0.474 nan 8.290 nan 0.000 0.433 1052 S N 1.459 117.215 115.700 0.093 0.000 2.606 1052 S HA 0.300 4.781 4.470 0.018 0.000 0.257 1052 S C -0.117 174.522 174.600 0.066 0.000 1.327 1052 S CA -0.583 57.680 58.200 0.105 0.000 0.984 1052 S CB 0.719 64.010 63.200 0.152 0.000 0.941 1052 S HN 0.597 nan 8.310 nan 0.000 0.576 1053 D N 0.583 121.013 120.400 0.051 0.000 2.344 1053 D HA 0.110 4.760 4.640 0.018 0.000 0.244 1053 D C 0.248 176.558 176.300 0.017 0.000 1.134 1053 D CA -0.234 53.784 54.000 0.030 0.000 0.930 1053 D CB 0.457 41.273 40.800 0.026 0.000 1.175 1053 D HN 0.665 nan 8.370 nan 0.000 0.437 1054 M N 1.176 120.790 119.600 0.022 0.000 2.284 1054 M HA -0.009 4.482 4.480 0.018 0.000 0.351 1054 M C -0.801 175.510 176.300 0.019 0.000 1.443 1054 M CA 0.918 56.243 55.300 0.041 0.000 1.031 1054 M CB -0.021 32.615 32.600 0.060 0.000 1.893 1054 M HN 0.118 nan 8.290 nan 0.000 0.456 1055 S N 5.154 120.792 115.700 -0.102 0.000 2.569 1055 S HA 0.826 5.307 4.470 0.018 0.000 0.280 1055 S C -1.222 173.165 174.600 -0.354 0.000 1.111 1055 S CA -0.696 57.308 58.200 -0.327 0.000 0.887 1055 S CB 1.711 64.488 63.200 -0.705 0.000 1.095 1055 S HN 0.675 nan 8.310 nan 0.000 0.476 1056 F N -0.668 119.075 119.950 -0.344 0.000 2.613 1056 F HA 0.894 5.433 4.527 0.019 0.000 0.314 1056 F C -0.297 175.463 175.800 -0.066 0.000 1.075 1056 F CA -0.808 56.953 58.000 -0.399 0.000 0.945 1056 F CB 0.793 39.239 39.000 -0.922 0.000 1.310 1056 F HN 0.406 nan 8.300 nan 0.000 0.467 1057 S N 1.100 116.933 115.700 0.222 0.000 2.730 1057 S HA 0.312 4.793 4.470 0.018 0.000 0.284 1057 S C 0.787 175.387 174.600 0.000 0.000 1.153 1057 S CA -0.937 57.316 58.200 0.088 0.000 0.995 1057 S CB 1.344 64.580 63.200 0.059 0.000 1.058 1057 S HN 0.592 nan 8.310 nan 0.000 0.552 1058 K N 1.578 121.899 120.400 -0.132 0.000 2.360 1058 K HA -0.130 4.201 4.320 0.018 0.000 0.201 1058 K C 0.773 177.126 176.600 -0.412 0.000 1.046 1058 K CA 1.128 57.250 56.287 -0.276 0.000 0.940 1058 K CB -0.534 31.839 32.500 -0.211 0.000 0.748 1058 K HN 0.687 nan 8.250 nan 0.000 0.465 1059 D N -2.054 118.206 120.400 -0.232 0.000 2.342 1059 D HA -0.074 4.577 4.640 0.018 0.000 0.221 1059 D C 0.183 176.464 176.300 -0.031 0.000 1.101 1059 D CA -0.371 53.521 54.000 -0.180 0.000 0.837 1059 D CB -0.356 40.420 40.800 -0.039 0.000 0.938 1059 D HN 0.282 nan 8.370 nan 0.000 0.508 1060 W N 0.066 121.374 121.300 0.013 0.000 1.446 1060 W HA -0.307 4.353 4.660 0.000 0.000 0.238 1060 W C 0.555 176.927 176.519 -0.245 0.000 0.976 1060 W CA 0.543 57.799 57.345 -0.149 0.000 0.404 1060 W CB -2.236 27.110 29.460 -0.189 0.000 1.980 1060 W HN 0.193 nan 8.180 nan 0.000 1.274 1061 S N 0.869 116.612 115.700 0.071 0.000 2.585 1061 S HA 0.576 5.057 4.470 0.018 0.000 0.273 1061 S C -0.265 174.180 174.600 -0.259 0.000 1.339 1061 S CA -0.534 57.657 58.200 -0.014 0.000 1.028 1061 S CB 0.865 64.089 63.200 0.040 0.000 0.906 1061 S HN 0.071 nan 8.310 nan 0.000 0.528 1062 F N 1.283 121.027 119.950 -0.344 0.000 2.380 1062 F HA 0.622 5.158 4.527 0.015 0.000 0.321 1062 F C 0.133 175.490 175.800 -0.739 0.000 1.103 1062 F CA -0.610 57.033 58.000 -0.595 0.000 1.067 1062 F CB 1.058 39.497 39.000 -0.936 0.000 1.265 1062 F HN 0.776 nan 8.300 nan 0.000 0.517 1063 Y N 0.334 120.505 120.300 -0.215 0.000 2.581 1063 Y HA 0.804 5.363 4.550 0.015 0.000 0.337 1063 Y C -1.674 174.356 175.900 0.217 0.000 1.108 1063 Y CA -1.726 56.374 58.100 0.000 0.000 1.033 1063 Y CB 1.377 39.800 38.460 -0.061 0.000 1.318 1063 Y HN 0.632 nan 8.280 nan 0.000 0.459 1064 I N 2.752 123.581 120.570 0.432 0.000 2.918 1064 I HA 0.563 4.744 4.170 0.018 0.000 0.301 1064 I C -2.223 174.125 176.117 0.384 0.000 1.312 1064 I CA -1.262 60.240 61.300 0.337 0.000 1.007 1064 I CB 2.348 40.517 38.000 0.283 0.000 1.281 1064 I HN 0.806 nan 8.210 nan 0.000 0.440 1065 L N 6.542 127.977 121.223 0.352 0.000 2.319 1065 L HA 0.840 5.191 4.340 0.018 0.000 0.281 1065 L C -0.628 176.362 176.870 0.200 0.000 1.005 1065 L CA -0.068 54.978 54.840 0.344 0.000 0.828 1065 L CB 1.208 43.459 42.059 0.320 0.000 1.227 1065 L HN 0.629 nan 8.230 nan 0.000 0.415 1066 A N 5.023 127.916 122.820 0.121 0.000 2.312 1066 A HA 0.786 5.117 4.320 0.018 0.000 0.326 1066 A C -0.898 176.691 177.584 0.009 0.000 1.172 1066 A CA -0.335 51.708 52.037 0.011 0.000 0.821 1066 A CB 0.418 19.394 19.000 -0.040 0.000 1.166 1066 A HN 0.934 nan 8.150 nan 0.000 0.493 1067 H N -0.503 118.508 119.070 -0.097 0.000 3.037 1067 H HA 0.810 5.376 4.556 0.017 0.000 0.355 1067 H C -1.686 173.559 175.328 -0.138 0.000 1.263 1067 H CA -0.281 55.673 56.048 -0.158 0.000 1.129 1067 H CB 1.603 31.275 29.762 -0.150 0.000 1.861 1067 H HN 0.658 nan 8.280 nan 0.000 0.546 1068 T N 0.509 115.021 114.554 -0.070 0.000 2.889 1068 T HA 0.207 4.568 4.350 0.018 0.000 0.315 1068 T C -1.233 173.463 174.700 -0.007 0.000 1.291 1068 T CA -0.675 61.379 62.100 -0.077 0.000 1.028 1068 T CB 1.827 70.621 68.868 -0.124 0.000 1.235 1068 T HN 0.680 nan 8.240 nan 0.000 0.491 1069 E N 2.032 122.261 120.200 0.049 0.000 2.373 1069 E HA 0.507 4.868 4.350 0.018 0.000 0.267 1069 E C -0.724 175.968 176.600 0.154 0.000 1.032 1069 E CA -0.128 56.331 56.400 0.098 0.000 0.889 1069 E CB 0.568 30.308 29.700 0.067 0.000 0.984 1069 E HN 0.438 nan 8.360 nan 0.000 0.425 1070 F N -1.412 118.435 119.950 -0.171 0.000 2.719 1070 F HA 0.403 4.942 4.527 0.019 0.000 0.309 1070 F C -1.450 174.222 175.800 -0.214 0.000 1.138 1070 F CA -1.139 56.715 58.000 -0.242 0.000 0.943 1070 F CB 1.187 39.854 39.000 -0.555 0.000 1.304 1070 F HN 0.091 nan 8.300 nan 0.000 0.445 1071 T N 4.510 118.799 114.554 -0.442 0.000 2.912 1071 T HA 0.445 4.806 4.350 0.018 0.000 0.326 1071 T C -2.877 171.553 174.700 -0.450 0.000 1.080 1071 T CA -1.152 60.659 62.100 -0.481 0.000 1.000 1071 T CB 1.266 70.036 68.868 -0.162 0.000 1.008 1071 T HN 0.486 nan 8.240 nan 0.000 0.473 1072 P HA 0.201 nan 4.420 nan 0.000 0.268 1072 P C -0.138 177.203 177.300 0.067 0.000 1.205 1072 P CA -0.048 62.952 63.100 -0.166 0.000 0.771 1072 P CB 0.722 32.368 31.700 -0.089 0.000 0.858 1073 T N -1.957 112.732 114.554 0.226 0.000 2.831 1073 T HA 0.247 4.608 4.350 0.018 0.000 0.287 1073 T C 1.009 175.810 174.700 0.168 0.000 1.070 1073 T CA -0.637 61.556 62.100 0.154 0.000 1.010 1073 T CB 1.666 70.612 68.868 0.131 0.000 1.264 1073 T HN 0.411 nan 8.240 nan 0.000 0.532 1074 E N -0.102 120.162 120.200 0.107 0.000 2.107 1074 E HA -0.127 4.233 4.350 0.018 0.000 0.191 1074 E C 1.753 178.404 176.600 0.084 0.000 0.982 1074 E CA 1.783 58.235 56.400 0.086 0.000 0.809 1074 E CB -0.135 29.598 29.700 0.053 0.000 0.756 1074 E HN 0.834 nan 8.360 nan 0.000 0.459 1075 T N -1.933 112.668 114.554 0.079 0.000 3.015 1075 T HA 0.064 4.425 4.350 0.018 0.000 0.250 1075 T C 0.518 175.250 174.700 0.053 0.000 1.057 1075 T CA -0.349 61.785 62.100 0.056 0.000 1.066 1075 T CB 0.064 68.952 68.868 0.034 0.000 0.959 1075 T HN -0.095 nan 8.240 nan 0.000 0.488 1076 D N 3.473 123.916 120.400 0.072 0.000 2.372 1076 D HA 0.295 4.946 4.640 0.018 0.000 0.243 1076 D C 0.324 176.616 176.300 -0.012 0.000 1.121 1076 D CA 0.481 54.472 54.000 -0.014 0.000 0.898 1076 D CB 1.470 42.242 40.800 -0.046 0.000 1.202 1076 D HN 0.540 nan 8.370 nan 0.000 0.428 1077 T N -0.922 113.550 114.554 -0.137 0.000 2.885 1077 T HA 0.609 4.970 4.350 0.018 0.000 0.285 1077 T C -0.807 173.775 174.700 -0.197 0.000 1.019 1077 T CA -0.754 61.363 62.100 0.028 0.000 1.010 1077 T CB 0.884 69.833 68.868 0.136 0.000 1.022 1077 T HN 0.207 nan 8.240 nan 0.000 0.466 1078 Y N 0.328 120.858 120.300 0.384 0.000 2.499 1078 Y HA 0.770 5.330 4.550 0.017 0.000 0.347 1078 Y C 0.257 176.273 175.900 0.192 0.000 0.987 1078 Y CA -0.820 57.420 58.100 0.234 0.000 1.044 1078 Y CB 2.444 41.000 38.460 0.160 0.000 1.245 1078 Y HN 1.219 nan 8.280 nan 0.000 0.461 1079 A N 0.675 123.559 122.820 0.107 0.000 2.602 1079 A HA 0.731 5.062 4.320 0.018 0.000 0.290 1079 A C -1.859 175.664 177.584 -0.102 0.000 1.114 1079 A CA -0.754 51.208 52.037 -0.124 0.000 0.683 1079 A CB 1.251 19.854 19.000 -0.663 0.000 1.281 1079 A HN 0.830 nan 8.150 nan 0.000 0.416 1080 c N 0.475 119.004 118.600 -0.118 0.000 2.408 1080 c HA 0.849 5.430 4.570 0.018 0.000 0.321 1080 c C -0.141 173.887 174.090 -0.105 0.000 1.245 1080 c CA -0.450 55.826 56.329 -0.089 0.000 1.523 1080 c CB 0.625 43.104 42.510 -0.051 0.000 2.178 1080 c HN 0.896 nan 8.230 nan 0.000 0.488 1081 R N 4.506 124.950 120.500 -0.094 0.000 2.393 1081 R HA 0.757 5.108 4.340 0.018 0.000 0.315 1081 R C -1.644 174.612 176.300 -0.072 0.000 0.952 1081 R CA -0.326 55.724 56.100 -0.084 0.000 0.842 1081 R CB 1.381 31.633 30.300 -0.080 0.000 1.163 1081 R HN 0.657 nan 8.270 nan 0.000 0.450 1082 V N 4.209 124.085 119.914 -0.064 0.000 2.495 1082 V HA 0.429 4.560 4.120 0.018 0.000 0.298 1082 V C -0.645 175.421 176.094 -0.046 0.000 1.031 1082 V CA -0.811 61.444 62.300 -0.075 0.000 0.871 1082 V CB 1.667 33.435 31.823 -0.091 0.000 0.988 1082 V HN 0.605 nan 8.190 nan 0.000 0.432 1083 K N 3.557 123.932 120.400 -0.042 0.000 2.426 1083 K HA 0.561 4.892 4.320 0.018 0.000 0.254 1083 K C -1.126 175.496 176.600 0.036 0.000 0.936 1083 K CA -0.443 55.843 56.287 -0.001 0.000 0.801 1083 K CB 0.938 33.434 32.500 -0.006 0.000 1.139 1083 K HN 0.876 nan 8.250 nan 0.000 0.424 1084 H N 2.567 121.608 119.070 -0.047 0.000 2.895 1084 H HA 0.271 4.836 4.556 0.014 0.000 0.373 1084 H C -0.490 174.850 175.328 0.020 0.000 1.174 1084 H CA -0.469 55.563 56.048 -0.027 0.000 1.144 1084 H CB 2.056 31.777 29.762 -0.069 0.000 1.793 1084 H HN 0.659 nan 8.280 nan 0.000 0.551 1085 D N 1.558 121.647 120.400 -0.517 0.000 2.311 1085 D HA -0.140 4.510 4.640 0.018 0.000 0.212 1085 D C 1.725 177.988 176.300 -0.062 0.000 0.972 1085 D CA 1.465 55.316 54.000 -0.249 0.000 0.887 1085 D CB 0.078 40.718 40.800 -0.267 0.000 0.915 1085 D HN 0.521 nan 8.370 nan 0.000 0.497 1086 S N -1.006 114.767 115.700 0.121 0.000 2.603 1086 S HA 0.067 4.548 4.470 0.018 0.000 0.220 1086 S C 0.786 175.477 174.600 0.152 0.000 0.967 1086 S CA -0.178 58.151 58.200 0.215 0.000 0.920 1086 S CB -0.065 63.359 63.200 0.373 0.000 0.773 1086 S HN 0.050 nan 8.310 nan 0.000 0.529 1087 M N 0.922 120.597 119.600 0.126 0.000 2.311 1087 M HA 0.595 5.086 4.480 0.018 0.000 0.325 1087 M C 1.014 177.342 176.300 0.045 0.000 1.061 1087 M CA -0.450 54.899 55.300 0.082 0.000 0.957 1087 M CB 2.036 34.687 32.600 0.084 0.000 1.646 1087 M HN 0.102 nan 8.290 nan 0.000 0.434 1088 A N 2.698 125.540 122.820 0.035 0.000 1.933 1088 A HA -0.010 4.321 4.320 0.018 0.000 0.218 1088 A C 0.493 178.088 177.584 0.017 0.000 1.175 1088 A CA 1.317 53.367 52.037 0.022 0.000 0.628 1088 A CB -0.053 18.959 19.000 0.020 0.000 0.814 1088 A HN 0.833 nan 8.150 nan 0.000 0.444 1089 E N -0.822 119.391 120.200 0.021 0.000 2.312 1089 E HA 0.443 4.804 4.350 0.018 0.000 0.267 1089 E C -2.868 173.742 176.600 0.017 0.000 0.894 1089 E CA -2.583 53.827 56.400 0.016 0.000 0.773 1089 E CB 1.297 31.007 29.700 0.016 0.000 1.241 1089 E HN 0.015 nan 8.360 nan 0.000 0.432 1090 P HA -0.002 nan 4.420 nan 0.000 0.269 1090 P C -1.029 176.271 177.300 0.001 0.000 1.209 1090 P CA 0.040 63.141 63.100 0.001 0.000 0.776 1090 P CB 0.496 32.190 31.700 -0.009 0.000 0.876 1091 K N 1.369 121.766 120.400 -0.005 0.000 2.244 1091 K HA 0.454 4.784 4.320 0.018 0.000 0.260 1091 K C -0.970 175.614 176.600 -0.026 0.000 0.951 1091 K CA -0.367 55.918 56.287 -0.003 0.000 0.826 1091 K CB 0.784 33.288 32.500 0.007 0.000 1.108 1091 K HN 0.316 nan 8.250 nan 0.000 0.433 1092 T N 3.046 117.581 114.554 -0.032 0.000 2.770 1092 T HA 0.327 4.688 4.350 0.018 0.000 0.283 1092 T C -0.970 173.677 174.700 -0.089 0.000 0.988 1092 T CA -0.595 61.446 62.100 -0.098 0.000 0.957 1092 T CB 1.208 69.989 68.868 -0.146 0.000 0.930 1092 T HN 0.257 nan 8.240 nan 0.000 0.443 1093 V N 4.460 124.314 119.914 -0.100 0.000 2.384 1093 V HA 0.399 4.530 4.120 0.018 0.000 0.287 1093 V C -0.834 175.234 176.094 -0.044 0.000 1.020 1093 V CA -1.007 61.289 62.300 -0.005 0.000 0.850 1093 V CB 0.816 32.671 31.823 0.053 0.000 0.987 1093 V HN 0.795 nan 8.190 nan 0.000 0.436 1094 Y N 2.404 122.769 120.300 0.107 0.000 2.301 1094 Y HA 0.291 4.851 4.550 0.018 0.000 0.325 1094 Y C 0.123 176.150 175.900 0.212 0.000 1.203 1094 Y CA -0.002 58.187 58.100 0.148 0.000 1.255 1094 Y CB 0.939 39.461 38.460 0.103 0.000 1.232 1094 Y HN 0.759 nan 8.280 nan 0.000 0.501 1095 W N 4.832 126.285 121.300 0.254 0.000 2.266 1095 W HA 0.209 4.879 4.660 0.017 0.000 0.317 1095 W C -0.829 175.821 176.519 0.219 0.000 1.310 1095 W CA -0.682 56.782 57.345 0.198 0.000 1.207 1095 W CB 0.470 30.038 29.460 0.181 0.000 1.199 1095 W HN 0.390 nan 8.180 nan 0.000 0.544 1096 D N 5.390 125.518 120.400 -0.453 0.000 2.408 1096 D HA 0.157 4.808 4.640 0.018 0.000 0.243 1096 D C 1.304 177.038 176.300 -0.943 0.000 1.075 1096 D CA -0.582 53.104 54.000 -0.523 0.000 0.832 1096 D CB 1.318 42.006 40.800 -0.187 0.000 1.162 1096 D HN 0.665 nan 8.370 nan 0.000 0.515 1097 R N 2.319 122.188 120.500 -1.052 0.000 2.237 1097 R HA -0.038 4.313 4.340 0.018 0.000 0.219 1097 R C -0.133 176.020 176.300 -0.245 0.000 1.080 1097 R CA 0.907 56.535 56.100 -0.787 0.000 0.995 1097 R CB 0.090 30.068 30.300 -0.536 0.000 0.875 1097 R HN 0.178 nan 8.270 nan 0.000 0.462 1098 D N 0.231 120.509 120.400 -0.203 0.000 2.339 1098 D HA 0.158 4.809 4.640 0.018 0.000 0.217 1098 D C 0.597 176.875 176.300 -0.036 0.000 1.050 1098 D CA 0.621 54.573 54.000 -0.080 0.000 0.856 1098 D CB 0.311 41.069 40.800 -0.070 0.000 0.922 1098 D HN 0.322 nan 8.370 nan 0.000 0.518 1099 M N 0.000 119.579 119.600 -0.034 0.000 2.572 1099 M HA 0.000 4.491 4.480 0.018 0.000 0.227 1099 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1099 M CB 0.000 32.612 32.600 0.020 0.000 1.302 1099 M HN 0.000 nan 8.290 nan 0.000 0.411