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 1p3k_1_G DATA FIRST_RESID 1014 DATA SEQUENCE AKTRSSRAGL QFPVGRVHRL LRKGNYAERV GAGAPVYLAA VLEYLTAEIL DATA SEQUENCE ELAGNAARDN KKTRIIPRHL QLAVRNDEEL NKLLGRVTIA QGGVLPNIQS DATA SEQUENCE VLLPKK 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 1014 A HA 0.000 nan 4.320 nan 0.000 0.244 1014 A C 0.000 177.596 177.584 0.020 0.000 1.274 1014 A CA 0.000 52.049 52.037 0.020 0.000 0.836 1014 A CB 0.000 19.011 19.000 0.018 0.000 0.831 1015 K N 1.085 121.497 120.400 0.019 0.000 2.696 1015 K HA 0.299 4.619 4.320 0.000 0.000 0.169 1015 K C 0.433 177.045 176.600 0.019 0.000 1.126 1015 K CA 1.429 57.726 56.287 0.017 0.000 1.251 1015 K CB -0.252 32.257 32.500 0.014 0.000 1.753 1015 K HN 0.249 nan 8.250 nan 0.000 0.480 1016 T N 0.245 114.811 114.554 0.020 0.000 2.744 1016 T HA 0.353 4.703 4.350 0.000 0.000 0.291 1016 T C 0.643 175.361 174.700 0.029 0.000 0.957 1016 T CA -0.769 61.344 62.100 0.022 0.000 1.002 1016 T CB 1.455 70.336 68.868 0.022 0.000 0.919 1016 T HN 0.357 nan 8.240 nan 0.000 0.468 1017 R N 1.650 122.172 120.500 0.036 0.000 2.117 1017 R HA -0.119 4.221 4.340 0.000 0.000 0.243 1017 R C 2.496 178.826 176.300 0.049 0.000 1.143 1017 R CA 1.655 57.782 56.100 0.046 0.000 0.968 1017 R CB -0.417 29.922 30.300 0.063 0.000 0.863 1017 R HN 0.614 nan 8.270 nan 0.000 0.444 1018 S N 0.341 116.073 115.700 0.053 0.000 2.382 1018 S HA -0.143 4.327 4.470 0.000 0.000 0.228 1018 S C 2.080 176.708 174.600 0.046 0.000 1.027 1018 S CA 1.600 59.836 58.200 0.059 0.000 0.991 1018 S CB -0.144 63.096 63.200 0.067 0.000 0.823 1018 S HN 0.505 nan 8.310 nan 0.000 0.469 1019 S N 2.255 117.977 115.700 0.036 0.000 2.383 1019 S HA -0.063 4.407 4.470 0.000 0.000 0.227 1019 S C 1.792 176.406 174.600 0.023 0.000 1.026 1019 S CA 0.621 58.838 58.200 0.028 0.000 0.981 1019 S CB -0.364 62.849 63.200 0.022 0.000 0.818 1019 S HN 0.421 nan 8.310 nan 0.000 0.472 1020 R N 1.826 122.340 120.500 0.024 0.000 2.073 1020 R HA 0.081 4.421 4.340 0.000 0.000 0.234 1020 R C 2.657 178.967 176.300 0.016 0.000 1.134 1020 R CA 1.408 57.519 56.100 0.020 0.000 0.952 1020 R CB -0.786 29.527 30.300 0.023 0.000 0.850 1020 R HN 0.559 nan 8.270 nan 0.000 0.433 1021 A N 0.298 123.130 122.820 0.021 0.000 2.168 1021 A HA 0.124 4.444 4.320 0.000 0.000 0.215 1021 A C 1.303 178.891 177.584 0.006 0.000 1.152 1021 A CA 0.866 52.909 52.037 0.011 0.000 0.716 1021 A CB -0.350 18.660 19.000 0.018 0.000 0.794 1021 A HN 0.501 nan 8.150 nan 0.000 0.465 1022 G N -1.040 107.770 108.800 0.016 0.000 2.289 1022 G HA2 -0.168 3.792 3.960 0.000 0.000 0.280 1022 G HA3 -0.168 3.792 3.960 0.000 0.000 0.280 1022 G C -0.278 174.638 174.900 0.026 0.000 1.089 1022 G CA 0.441 45.551 45.100 0.017 0.000 0.939 1022 G HN 0.521 nan 8.290 nan 0.000 0.499 1023 L N -1.101 120.150 121.223 0.046 0.000 2.354 1023 L HA 0.513 4.853 4.340 0.000 0.000 0.264 1023 L C 1.176 178.114 176.870 0.112 0.000 1.008 1023 L CA -1.278 53.607 54.840 0.076 0.000 0.819 1023 L CB 1.655 43.764 42.059 0.083 0.000 1.339 1023 L HN 0.013 nan 8.230 nan 0.000 0.420 1024 Q N 0.532 120.436 119.800 0.172 0.000 2.354 1024 Q HA 0.181 4.521 4.340 0.000 0.000 0.203 1024 Q C -0.175 175.966 176.000 0.235 0.000 0.933 1024 Q CA 0.687 56.603 55.803 0.189 0.000 0.901 1024 Q CB 0.250 29.123 28.738 0.224 0.000 1.007 1024 Q HN 0.330 nan 8.270 nan 0.000 0.495 1025 F N 2.755 122.717 119.950 0.020 0.000 2.389 1025 F HA 0.186 4.713 4.527 0.000 0.000 0.337 1025 F C -1.606 174.209 175.800 0.026 0.000 1.112 1025 F CA -2.735 55.279 58.000 0.023 0.000 1.192 1025 F CB 0.371 39.387 39.000 0.026 0.000 1.185 1025 F HN -0.119 nan 8.300 nan 0.000 0.552 1026 P HA 0.026 nan 4.420 nan 0.000 0.259 1026 P C 0.740 178.104 177.300 0.106 0.000 1.635 1026 P CA 0.312 63.447 63.100 0.059 0.000 1.199 1026 P CB 0.266 31.965 31.700 -0.002 0.000 1.850 1027 V N 3.288 123.271 119.914 0.115 0.000 2.546 1027 V HA -0.208 3.912 4.120 0.000 0.000 0.254 1027 V C 2.641 178.813 176.094 0.130 0.000 1.076 1027 V CA 2.677 65.048 62.300 0.119 0.000 1.087 1027 V CB -1.337 30.547 31.823 0.100 0.000 0.674 1027 V HN 0.504 nan 8.190 nan 0.000 0.470 1028 G N -0.554 108.307 108.800 0.101 0.000 2.408 1028 G HA2 -0.219 3.741 3.960 0.000 0.000 0.215 1028 G HA3 -0.219 3.741 3.960 0.000 0.000 0.215 1028 G C 1.704 176.664 174.900 0.101 0.000 1.156 1028 G CA 0.663 45.820 45.100 0.095 0.000 0.793 1028 G HN 0.453 nan 8.290 nan 0.000 0.535 1029 R N 0.050 120.599 120.500 0.081 0.000 2.090 1029 R HA 0.017 4.357 4.340 0.000 0.000 0.228 1029 R C 2.474 178.839 176.300 0.108 0.000 1.110 1029 R CA 1.163 57.307 56.100 0.075 0.000 0.973 1029 R CB -0.330 29.996 30.300 0.044 0.000 0.869 1029 R HN 0.208 nan 8.270 nan 0.000 0.440 1030 V N 0.860 120.849 119.914 0.125 0.000 2.343 1030 V HA -0.251 3.869 4.120 0.000 0.000 0.247 1030 V C 2.428 178.614 176.094 0.152 0.000 1.051 1030 V CA 2.062 64.439 62.300 0.128 0.000 1.036 1030 V CB -0.806 31.092 31.823 0.125 0.000 0.654 1030 V HN 0.490 nan 8.190 nan 0.000 0.451 1031 H N 0.648 119.755 119.070 0.061 0.000 2.353 1031 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 1031 H C 2.483 177.847 175.328 0.059 0.000 1.090 1031 H CA 2.240 58.322 56.048 0.056 0.000 1.327 1031 H CB -0.120 29.670 29.762 0.047 0.000 1.383 1031 H HN 0.286 nan 8.280 nan 0.000 0.508 1032 R N 0.108 120.738 120.500 0.217 0.000 2.073 1032 R HA -0.094 4.246 4.340 0.000 0.000 0.234 1032 R C 2.646 179.030 176.300 0.139 0.000 1.134 1032 R CA 1.486 57.658 56.100 0.120 0.000 0.952 1032 R CB -0.209 30.126 30.300 0.060 0.000 0.850 1032 R HN 0.312 nan 8.270 nan 0.000 0.433 1033 L N 0.650 121.957 121.223 0.140 0.000 2.141 1033 L HA -0.176 4.164 4.340 0.000 0.000 0.209 1033 L C 2.459 179.458 176.870 0.214 0.000 1.094 1033 L CA 0.886 55.814 54.840 0.146 0.000 0.763 1033 L CB -0.382 41.754 42.059 0.129 0.000 0.908 1033 L HN 0.266 nan 8.230 nan 0.000 0.437 1034 L N -0.472 120.879 121.223 0.212 0.000 2.042 1034 L HA -0.225 4.115 4.340 0.000 0.000 0.210 1034 L C 2.891 179.949 176.870 0.313 0.000 1.076 1034 L CA 1.413 56.406 54.840 0.256 0.000 0.749 1034 L CB -0.394 41.724 42.059 0.098 0.000 0.893 1034 L HN 0.235 nan 8.230 nan 0.000 0.432 1035 R N -0.146 120.491 120.500 0.229 0.000 2.061 1035 R HA -0.090 4.250 4.340 0.000 0.000 0.230 1035 R C 2.110 178.464 176.300 0.090 0.000 1.140 1035 R CA 0.856 57.053 56.100 0.162 0.000 0.940 1035 R CB -0.298 30.087 30.300 0.140 0.000 0.839 1035 R HN 0.128 nan 8.270 nan 0.000 0.429 1036 K N 0.407 120.853 120.400 0.077 0.000 2.442 1036 K HA -0.093 4.227 4.320 0.000 0.000 0.200 1036 K C 1.744 178.328 176.600 -0.027 0.000 1.045 1036 K CA 1.261 57.564 56.287 0.026 0.000 0.937 1036 K CB -0.378 32.144 32.500 0.036 0.000 0.757 1036 K HN 0.406 nan 8.250 nan 0.000 0.474 1037 G N 0.618 109.396 108.800 -0.037 0.000 2.939 1037 G HA2 -0.095 3.865 3.960 0.000 0.000 0.210 1037 G HA3 -0.095 3.865 3.960 0.000 0.000 0.210 1037 G C -0.113 174.382 174.900 -0.677 0.000 1.160 1037 G CA -0.361 44.538 45.100 -0.335 0.000 0.770 1037 G HN 0.453 nan 8.290 nan 0.000 0.543 1038 N N -1.108 117.395 118.700 -0.329 0.000 2.648 1038 N HA -0.202 4.538 4.740 0.000 0.000 0.265 1038 N C -0.117 175.186 175.510 -0.345 0.000 1.100 1038 N CA 0.258 53.155 53.050 -0.256 0.000 0.715 1038 N CB -0.905 37.455 38.487 -0.213 0.000 0.881 1038 N HN 0.541 nan 8.380 nan 0.000 0.548 1039 Y N -0.831 119.475 120.300 0.011 0.000 2.483 1039 Y HA 0.552 5.102 4.550 -0.000 0.000 0.258 1039 Y C 1.067 176.967 175.900 0.001 0.000 1.083 1039 Y CA 0.316 58.418 58.100 0.004 0.000 1.283 1039 Y CB 0.925 39.385 38.460 0.002 0.000 1.178 1039 Y HN 0.432 nan 8.280 nan 0.000 0.515 1040 A N -0.551 122.358 122.820 0.148 0.000 2.597 1040 A HA 0.371 4.691 4.320 0.000 0.000 0.292 1040 A C 0.129 177.750 177.584 0.062 0.000 1.057 1040 A CA -0.608 51.480 52.037 0.085 0.000 0.674 1040 A CB 0.826 19.872 19.000 0.077 0.000 1.278 1040 A HN -0.049 nan 8.150 nan 0.000 0.416 1041 E N 0.356 120.581 120.200 0.042 0.000 2.051 1041 E HA -0.109 4.241 4.350 0.000 0.000 0.192 1041 E C 0.351 176.978 176.600 0.045 0.000 0.991 1041 E CA 1.256 57.677 56.400 0.035 0.000 0.799 1041 E CB 0.041 29.756 29.700 0.025 0.000 0.748 1041 E HN 0.544 nan 8.360 nan 0.000 0.449 1042 R N -0.421 120.107 120.500 0.046 0.000 2.832 1042 R HA 0.552 4.892 4.340 0.000 0.000 0.271 1042 R C -0.886 175.447 176.300 0.056 0.000 0.996 1042 R CA -0.638 55.495 56.100 0.054 0.000 0.977 1042 R CB 2.435 32.760 30.300 0.041 0.000 1.168 1042 R HN -0.191 nan 8.270 nan 0.000 0.482 1043 V N 1.535 121.493 119.914 0.073 0.000 2.482 1043 V HA 0.339 4.459 4.120 0.000 0.000 0.295 1043 V C 0.593 176.691 176.094 0.007 0.000 1.026 1043 V CA -0.877 61.440 62.300 0.029 0.000 0.856 1043 V CB 1.600 33.441 31.823 0.029 0.000 1.001 1043 V HN 0.994 nan 8.190 nan 0.000 0.424 1044 G N 3.012 111.796 108.800 -0.026 0.000 2.771 1044 G HA2 0.321 4.281 3.960 0.000 0.000 0.242 1044 G HA3 0.321 4.281 3.960 0.000 0.000 0.242 1044 G C 1.090 175.967 174.900 -0.038 0.000 1.233 1044 G CA 0.315 45.406 45.100 -0.016 0.000 0.858 1044 G HN 1.063 nan 8.290 nan 0.000 0.591 1045 A N -0.047 122.783 122.820 0.017 0.000 2.016 1045 A HA 0.229 4.549 4.320 0.000 0.000 0.217 1045 A C 2.433 180.025 177.584 0.013 0.000 1.162 1045 A CA 1.831 53.896 52.037 0.047 0.000 0.662 1045 A CB -0.335 18.709 19.000 0.073 0.000 0.812 1045 A HN 1.019 nan 8.150 nan 0.000 0.450 1046 G N -0.979 107.826 108.800 0.008 0.000 2.683 1046 G HA2 0.237 4.197 3.960 0.000 0.000 0.213 1046 G HA3 0.237 4.197 3.960 0.000 0.000 0.213 1046 G C 1.549 176.468 174.900 0.033 0.000 1.142 1046 G CA 0.982 46.101 45.100 0.033 0.000 0.793 1046 G HN 0.629 nan 8.290 nan 0.000 0.534 1047 A N 2.142 124.939 122.820 -0.039 0.000 1.883 1047 A HA -0.000 4.320 4.320 0.000 0.000 0.217 1047 A C 0.972 178.527 177.584 -0.048 0.000 1.186 1047 A CA 1.921 53.919 52.037 -0.064 0.000 0.624 1047 A CB -1.070 17.851 19.000 -0.131 0.000 0.822 1047 A HN 0.394 nan 8.150 nan 0.000 0.444 1048 P HA -0.051 nan 4.420 nan 0.000 0.221 1048 P C 1.544 178.864 177.300 0.035 0.000 1.150 1048 P CA 1.192 64.255 63.100 -0.063 0.000 0.800 1048 P CB -0.101 31.517 31.700 -0.137 0.000 0.787 1049 V N -0.580 119.363 119.914 0.048 0.000 2.283 1049 V HA -0.235 3.885 4.120 0.000 0.000 0.243 1049 V C 2.632 178.768 176.094 0.070 0.000 1.039 1049 V CA 1.621 63.957 62.300 0.060 0.000 1.016 1049 V CB -1.490 30.362 31.823 0.049 0.000 0.650 1049 V HN -0.022 nan 8.190 nan 0.000 0.449 1050 Y N 0.186 120.468 120.300 -0.031 0.000 2.128 1050 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 1050 Y C 2.380 178.255 175.900 -0.042 0.000 1.154 1050 Y CA 2.101 60.178 58.100 -0.039 0.000 1.149 1050 Y CB -0.058 38.373 38.460 -0.047 0.000 0.976 1050 Y HN 0.252 nan 8.280 nan 0.000 0.505 1051 L N 0.449 121.811 121.223 0.230 0.000 2.093 1051 L HA -0.071 4.269 4.340 0.000 0.000 0.208 1051 L C 2.299 179.212 176.870 0.072 0.000 1.085 1051 L CA 2.078 56.994 54.840 0.127 0.000 0.755 1051 L CB -1.148 40.933 42.059 0.037 0.000 0.904 1051 L HN 0.224 nan 8.230 nan 0.000 0.435 1052 A N -0.521 122.341 122.820 0.071 0.000 1.968 1052 A HA 0.045 4.365 4.320 0.000 0.000 0.217 1052 A C 2.434 179.997 177.584 -0.035 0.000 1.169 1052 A CA 1.376 53.457 52.037 0.074 0.000 0.638 1052 A CB -0.985 18.097 19.000 0.138 0.000 0.812 1052 A HN 0.564 nan 8.150 nan 0.000 0.446 1053 A N -0.476 122.322 122.820 -0.037 0.000 1.930 1053 A HA 0.017 4.337 4.320 0.000 0.000 0.217 1053 A C 2.163 179.686 177.584 -0.102 0.000 1.175 1053 A CA 1.710 53.689 52.037 -0.097 0.000 0.627 1053 A CB -0.788 18.122 19.000 -0.149 0.000 0.815 1053 A HN 0.365 nan 8.150 nan 0.000 0.443 1054 V N -0.046 119.840 119.914 -0.047 0.000 2.427 1054 V HA -0.209 3.911 4.120 0.000 0.000 0.248 1054 V C 2.507 178.585 176.094 -0.027 0.000 1.051 1054 V CA 1.724 64.037 62.300 0.021 0.000 1.048 1054 V CB -0.675 31.206 31.823 0.098 0.000 0.666 1054 V HN 0.544 nan 8.190 nan 0.000 0.456 1055 L N -0.263 120.876 121.223 -0.139 0.000 2.044 1055 L HA -0.159 4.181 4.340 0.000 0.000 0.205 1055 L C 2.609 179.139 176.870 -0.567 0.000 1.075 1055 L CA 1.888 56.576 54.840 -0.253 0.000 0.747 1055 L CB -0.529 41.428 42.059 -0.170 0.000 0.903 1055 L HN 0.372 nan 8.230 nan 0.000 0.435 1056 E N -0.325 119.310 120.200 -0.941 0.000 2.085 1056 E HA -0.306 4.044 4.350 0.000 0.000 0.194 1056 E C 2.210 178.589 176.600 -0.369 0.000 0.994 1056 E CA 1.623 57.393 56.400 -1.051 0.000 0.801 1056 E CB -0.192 29.066 29.700 -0.736 0.000 0.743 1056 E HN 0.451 nan 8.360 nan 0.000 0.453 1057 Y N 1.111 121.235 120.300 -0.293 0.000 2.145 1057 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 1057 Y C 1.898 177.721 175.900 -0.129 0.000 1.145 1057 Y CA 1.605 59.605 58.100 -0.166 0.000 1.148 1057 Y CB -0.413 37.967 38.460 -0.133 0.000 0.981 1057 Y HN 0.032 nan 8.280 nan 0.000 0.507 1058 L N -0.533 120.446 121.223 -0.406 0.000 2.131 1058 L HA -0.214 4.126 4.340 0.000 0.000 0.210 1058 L C 2.279 178.966 176.870 -0.304 0.000 1.092 1058 L CA 1.784 56.367 54.840 -0.429 0.000 0.759 1058 L CB -0.739 41.217 42.059 -0.172 0.000 0.903 1058 L HN 0.279 nan 8.230 nan 0.000 0.435 1059 T N -0.283 114.131 114.554 -0.233 0.000 2.777 1059 T HA -0.139 4.211 4.350 0.000 0.000 0.266 1059 T C 2.012 176.651 174.700 -0.102 0.000 1.040 1059 T CA 1.223 63.261 62.100 -0.104 0.000 1.141 1059 T CB -0.212 68.658 68.868 0.003 0.000 0.868 1059 T HN 0.440 nan 8.240 nan 0.000 0.444 1060 A N 1.509 124.242 122.820 -0.144 0.000 1.902 1060 A HA -0.139 4.181 4.320 0.000 0.000 0.217 1060 A C 2.213 179.711 177.584 -0.143 0.000 1.181 1060 A CA 1.984 53.960 52.037 -0.101 0.000 0.623 1060 A CB -0.664 18.293 19.000 -0.073 0.000 0.818 1060 A HN 0.441 nan 8.150 nan 0.000 0.443 1061 E N 0.348 120.379 120.200 -0.281 0.000 2.049 1061 E HA -0.189 4.161 4.350 0.000 0.000 0.198 1061 E C 1.742 178.257 176.600 -0.143 0.000 1.007 1061 E CA 1.831 58.073 56.400 -0.263 0.000 0.809 1061 E CB -0.389 29.046 29.700 -0.441 0.000 0.749 1061 E HN 0.634 nan 8.360 nan 0.000 0.450 1062 I N -0.085 120.410 120.570 -0.125 0.000 2.202 1062 I HA -0.260 3.910 4.170 0.000 0.000 0.242 1062 I C 2.378 178.473 176.117 -0.036 0.000 1.091 1062 I CA 0.847 62.108 61.300 -0.065 0.000 1.368 1062 I CB -0.248 37.724 38.000 -0.047 0.000 1.058 1062 I HN 0.163 nan 8.210 nan 0.000 0.410 1063 L N 0.419 121.624 121.223 -0.030 0.000 2.042 1063 L HA -0.244 4.096 4.340 0.000 0.000 0.210 1063 L C 2.628 179.490 176.870 -0.014 0.000 1.076 1063 L CA 1.355 56.191 54.840 -0.007 0.000 0.749 1063 L CB -0.584 41.478 42.059 0.006 0.000 0.893 1063 L HN 0.275 nan 8.230 nan 0.000 0.432 1064 E N 1.033 121.215 120.200 -0.029 0.000 2.033 1064 E HA -0.244 4.106 4.350 0.000 0.000 0.199 1064 E C 2.097 178.683 176.600 -0.023 0.000 1.011 1064 E CA 1.794 58.179 56.400 -0.026 0.000 0.815 1064 E CB -0.493 29.187 29.700 -0.034 0.000 0.755 1064 E HN 0.398 nan 8.360 nan 0.000 0.451 1065 L N -0.182 121.025 121.223 -0.027 0.000 2.141 1065 L HA -0.063 4.277 4.340 0.000 0.000 0.209 1065 L C 2.517 179.378 176.870 -0.014 0.000 1.094 1065 L CA 1.027 55.854 54.840 -0.021 0.000 0.763 1065 L CB -0.499 41.547 42.059 -0.022 0.000 0.908 1065 L HN 0.259 nan 8.230 nan 0.000 0.437 1066 A N 0.067 122.884 122.820 -0.005 0.000 1.968 1066 A HA -0.041 4.279 4.320 0.000 0.000 0.217 1066 A C 2.380 179.955 177.584 -0.015 0.000 1.169 1066 A CA 1.384 53.431 52.037 0.016 0.000 0.638 1066 A CB -0.980 18.044 19.000 0.040 0.000 0.812 1066 A HN 0.420 nan 8.150 nan 0.000 0.446 1067 G N 0.474 109.262 108.800 -0.021 0.000 2.433 1067 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 1067 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 1067 G C 1.353 176.214 174.900 -0.066 0.000 1.186 1067 G CA 1.082 46.159 45.100 -0.038 0.000 0.779 1067 G HN 0.535 nan 8.290 nan 0.000 0.543 1068 N N 1.624 120.294 118.700 -0.050 0.000 2.061 1068 N HA -0.127 4.613 4.740 0.000 0.000 0.193 1068 N C 2.455 177.916 175.510 -0.082 0.000 1.030 1068 N CA 1.536 54.555 53.050 -0.053 0.000 0.856 1068 N CB -0.844 37.623 38.487 -0.034 0.000 1.023 1068 N HN 0.321 nan 8.380 nan 0.000 0.424 1069 A N 0.818 123.589 122.820 -0.081 0.000 1.917 1069 A HA -0.098 4.222 4.320 0.000 0.000 0.219 1069 A C 2.356 179.773 177.584 -0.278 0.000 1.182 1069 A CA 2.387 54.361 52.037 -0.106 0.000 0.633 1069 A CB -0.980 18.001 19.000 -0.031 0.000 0.819 1069 A HN 0.375 nan 8.150 nan 0.000 0.448 1070 A N -0.662 121.913 122.820 -0.408 0.000 1.872 1070 A HA -0.090 4.230 4.320 0.000 0.000 0.214 1070 A C 2.265 179.669 177.584 -0.299 0.000 1.187 1070 A CA 1.517 53.163 52.037 -0.652 0.000 0.614 1070 A CB -0.536 18.189 19.000 -0.459 0.000 0.826 1070 A HN 0.549 nan 8.150 nan 0.000 0.442 1071 R N 0.250 120.648 120.500 -0.170 0.000 2.094 1071 R HA -0.187 4.153 4.340 0.000 0.000 0.239 1071 R C 0.391 176.638 176.300 -0.087 0.000 1.137 1071 R CA 1.972 58.013 56.100 -0.098 0.000 0.943 1071 R CB -0.639 29.622 30.300 -0.066 0.000 0.850 1071 R HN 0.369 nan 8.270 nan 0.000 0.433 1072 D N 0.535 120.881 120.400 -0.090 0.000 2.389 1072 D HA -0.068 4.572 4.640 0.000 0.000 0.250 1072 D C 0.112 176.377 176.300 -0.058 0.000 1.136 1072 D CA 0.607 54.570 54.000 -0.062 0.000 0.945 1072 D CB -0.128 40.642 40.800 -0.051 0.000 0.890 1072 D HN 0.303 nan 8.370 nan 0.000 0.525 1073 N N 0.507 119.161 118.700 -0.077 0.000 2.167 1073 N HA -0.039 4.701 4.740 0.000 0.000 0.234 1073 N C -0.530 174.965 175.510 -0.024 0.000 1.312 1073 N CA -0.152 52.874 53.050 -0.041 0.000 0.861 1073 N CB 0.876 39.341 38.487 -0.037 0.000 1.217 1073 N HN -0.092 nan 8.380 nan 0.000 0.504 1074 K N 0.790 121.169 120.400 -0.035 0.000 3.150 1074 K HA -0.186 4.134 4.320 0.000 0.000 0.267 1074 K C -0.532 176.061 176.600 -0.013 0.000 1.028 1074 K CA 0.924 57.199 56.287 -0.019 0.000 0.753 1074 K CB -1.990 30.507 32.500 -0.006 0.000 1.288 1074 K HN 0.405 nan 8.250 nan 0.000 0.473 1075 K N -0.449 119.930 120.400 -0.035 0.000 2.464 1075 K HA 0.313 4.633 4.320 0.000 0.000 0.253 1075 K C 1.062 177.645 176.600 -0.028 0.000 0.933 1075 K CA -0.130 56.150 56.287 -0.011 0.000 0.801 1075 K CB 1.638 34.157 32.500 0.032 0.000 1.271 1075 K HN 0.197 nan 8.250 nan 0.000 0.430 1076 T N -1.640 112.916 114.554 0.003 0.000 3.014 1076 T HA 0.094 4.444 4.350 0.000 0.000 0.250 1076 T C 0.692 175.404 174.700 0.018 0.000 1.060 1076 T CA 0.030 62.130 62.100 0.000 0.000 1.040 1076 T CB 0.287 69.158 68.868 0.004 0.000 0.971 1076 T HN 0.393 nan 8.240 nan 0.000 0.497 1077 R N 1.153 121.682 120.500 0.049 0.000 2.338 1077 R HA 0.551 4.891 4.340 0.000 0.000 0.317 1077 R C -0.867 175.522 176.300 0.148 0.000 0.968 1077 R CA -0.836 55.306 56.100 0.070 0.000 0.849 1077 R CB 0.674 31.007 30.300 0.055 0.000 1.128 1077 R HN 0.292 nan 8.270 nan 0.000 0.448 1078 I N 7.222 127.878 120.570 0.143 0.000 2.517 1078 I HA 0.085 4.255 4.170 0.000 0.000 0.285 1078 I C 0.700 176.901 176.117 0.139 0.000 1.106 1078 I CA 0.105 61.548 61.300 0.239 0.000 1.402 1078 I CB 0.423 38.499 38.000 0.127 0.000 1.399 1078 I HN 0.550 nan 8.210 nan 0.000 0.535 1079 I N 4.385 124.987 120.570 0.054 0.000 3.133 1079 I HA 0.500 4.670 4.170 0.000 0.000 0.311 1079 I C -2.236 173.792 176.117 -0.148 0.000 1.072 1079 I CA -2.419 58.802 61.300 -0.132 0.000 1.015 1079 I CB 0.880 38.722 38.000 -0.262 0.000 1.233 1079 I HN 0.195 nan 8.210 nan 0.000 0.473 1080 P HA -0.208 nan 4.420 nan 0.000 0.216 1080 P C 1.476 178.724 177.300 -0.087 0.000 1.157 1080 P CA 1.589 64.645 63.100 -0.073 0.000 0.880 1080 P CB -0.036 31.628 31.700 -0.060 0.000 0.791 1081 R N -0.301 120.101 120.500 -0.163 0.000 2.119 1081 R HA -0.215 4.125 4.340 0.000 0.000 0.246 1081 R C 2.092 178.371 176.300 -0.035 0.000 1.146 1081 R CA 2.027 58.050 56.100 -0.127 0.000 0.962 1081 R CB -1.725 28.464 30.300 -0.186 0.000 0.863 1081 R HN 0.400 nan 8.270 nan 0.000 0.442 1082 H N -0.857 118.212 119.070 -0.002 0.000 2.457 1082 H HA -0.016 4.540 4.556 -0.000 0.000 0.294 1082 H C 1.951 177.276 175.328 -0.004 0.000 1.064 1082 H CA 1.094 57.141 56.048 -0.003 0.000 1.330 1082 H CB 0.048 29.808 29.762 -0.002 0.000 1.395 1082 H HN 0.145 nan 8.280 nan 0.000 0.541 1083 L N 0.274 121.552 121.223 0.091 0.000 2.072 1083 L HA -0.177 4.163 4.340 0.000 0.000 0.205 1083 L C 2.710 179.599 176.870 0.032 0.000 1.079 1083 L CA 1.049 55.919 54.840 0.049 0.000 0.752 1083 L CB -0.172 41.902 42.059 0.025 0.000 0.906 1083 L HN 0.242 nan 8.230 nan 0.000 0.436 1084 Q N 0.507 120.321 119.800 0.023 0.000 2.050 1084 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 1084 Q C 2.132 178.145 176.000 0.023 0.000 0.980 1084 Q CA 1.832 57.644 55.803 0.015 0.000 0.840 1084 Q CB -0.330 28.412 28.738 0.006 0.000 0.898 1084 Q HN 0.443 nan 8.270 nan 0.000 0.424 1085 L N -0.105 121.142 121.223 0.040 0.000 2.046 1085 L HA -0.142 4.198 4.340 0.000 0.000 0.208 1085 L C 2.496 179.383 176.870 0.028 0.000 1.077 1085 L CA 1.038 55.902 54.840 0.040 0.000 0.747 1085 L CB -0.802 41.295 42.059 0.064 0.000 0.896 1085 L HN 0.370 nan 8.230 nan 0.000 0.432 1086 A N -0.400 122.439 122.820 0.031 0.000 1.898 1086 A HA -0.111 4.209 4.320 0.000 0.000 0.216 1086 A C 2.331 179.918 177.584 0.005 0.000 1.181 1086 A CA 1.551 53.596 52.037 0.014 0.000 0.620 1086 A CB -0.666 18.342 19.000 0.013 0.000 0.819 1086 A HN 0.171 nan 8.150 nan 0.000 0.442 1087 V N 1.004 120.922 119.914 0.007 0.000 2.221 1087 V HA -0.221 3.899 4.120 0.000 0.000 0.242 1087 V C 2.529 178.624 176.094 0.002 0.000 1.041 1087 V CA 2.014 64.314 62.300 0.001 0.000 0.995 1087 V CB -0.794 31.030 31.823 0.002 0.000 0.635 1087 V HN 0.566 nan 8.190 nan 0.000 0.448 1088 R N 0.765 121.268 120.500 0.005 0.000 2.293 1088 R HA -0.050 4.290 4.340 0.000 0.000 0.219 1088 R C 1.307 177.610 176.300 0.005 0.000 1.091 1088 R CA 0.737 56.840 56.100 0.005 0.000 1.004 1088 R CB -0.803 29.501 30.300 0.006 0.000 0.865 1088 R HN 0.482 nan 8.270 nan 0.000 0.469 1089 N N 1.160 119.863 118.700 0.006 0.000 2.336 1089 N HA -0.036 4.704 4.740 0.000 0.000 0.189 1089 N C -0.730 174.781 175.510 0.002 0.000 1.113 1089 N CA 0.281 53.334 53.050 0.005 0.000 0.858 1089 N CB 0.326 38.817 38.487 0.006 0.000 0.970 1089 N HN 0.193 nan 8.380 nan 0.000 0.471 1090 D N 0.275 120.676 120.400 0.001 0.000 2.425 1090 D HA 0.095 4.735 4.640 0.000 0.000 0.240 1090 D C 0.998 177.299 176.300 0.001 0.000 1.080 1090 D CA -0.390 53.610 54.000 -0.000 0.000 0.836 1090 D CB 1.494 42.291 40.800 -0.005 0.000 1.125 1090 D HN -0.055 nan 8.370 nan 0.000 0.525 1091 E N 2.666 122.867 120.200 0.003 0.000 2.048 1091 E HA -0.277 4.073 4.350 0.000 0.000 0.202 1091 E C 0.950 177.553 176.600 0.005 0.000 1.021 1091 E CA 1.579 57.982 56.400 0.004 0.000 0.825 1091 E CB 0.301 30.004 29.700 0.006 0.000 0.756 1091 E HN 0.635 nan 8.360 nan 0.000 0.454 1092 E N 0.236 120.440 120.200 0.007 0.000 2.047 1092 E HA -0.178 4.172 4.350 0.000 0.000 0.191 1092 E C 2.462 179.064 176.600 0.004 0.000 0.987 1092 E CA 0.864 57.270 56.400 0.009 0.000 0.799 1092 E CB -0.162 29.547 29.700 0.016 0.000 0.752 1092 E HN 0.350 nan 8.360 nan 0.000 0.449 1093 L N 1.345 122.567 121.223 -0.002 0.000 2.012 1093 L HA -0.223 4.117 4.340 0.000 0.000 0.210 1093 L C 2.507 179.376 176.870 -0.003 0.000 1.073 1093 L CA 1.292 56.126 54.840 -0.009 0.000 0.748 1093 L CB -0.537 41.512 42.059 -0.017 0.000 0.891 1093 L HN 0.167 nan 8.230 nan 0.000 0.431 1094 N N 0.434 119.133 118.700 -0.001 0.000 2.137 1094 N HA -0.268 4.472 4.740 0.000 0.000 0.190 1094 N C 1.746 177.257 175.510 0.003 0.000 1.017 1094 N CA 1.638 54.688 53.050 0.001 0.000 0.859 1094 N CB -0.035 38.454 38.487 0.002 0.000 1.002 1094 N HN 0.190 nan 8.380 nan 0.000 0.428 1095 K N -0.370 120.033 120.400 0.004 0.000 1.984 1095 K HA -0.115 4.205 4.320 0.000 0.000 0.209 1095 K C 1.962 178.565 176.600 0.005 0.000 1.046 1095 K CA 1.175 57.465 56.287 0.005 0.000 0.934 1095 K CB -0.436 32.068 32.500 0.006 0.000 0.717 1095 K HN 0.200 nan 8.250 nan 0.000 0.438 1096 L N 1.461 122.687 121.223 0.005 0.000 2.043 1096 L HA -0.142 4.198 4.340 0.000 0.000 0.212 1096 L C 1.355 178.228 176.870 0.004 0.000 1.075 1096 L CA 1.751 56.594 54.840 0.005 0.000 0.752 1096 L CB -0.203 41.858 42.059 0.004 0.000 0.891 1096 L HN 0.227 nan 8.230 nan 0.000 0.432 1097 L N -0.582 120.643 121.223 0.003 0.000 2.912 1097 L HA 0.240 4.580 4.340 0.000 0.000 0.240 1097 L C 1.948 178.820 176.870 0.004 0.000 1.262 1097 L CA 0.273 55.115 54.840 0.004 0.000 1.058 1097 L CB -0.780 41.280 42.059 0.002 0.000 1.383 1097 L HN 0.312 nan 8.230 nan 0.000 0.512 1098 G N 0.247 109.049 108.800 0.005 0.000 2.470 1098 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 1098 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 1098 G C 1.366 176.269 174.900 0.005 0.000 1.121 1098 G CA 0.243 45.346 45.100 0.005 0.000 0.766 1098 G HN 0.352 nan 8.290 nan 0.000 0.553 1099 R N -0.380 120.124 120.500 0.006 0.000 2.727 1099 R HA 0.363 4.703 4.340 0.000 0.000 0.410 1099 R C -1.187 175.117 176.300 0.007 0.000 1.101 1099 R CA -0.132 55.972 56.100 0.006 0.000 1.045 1099 R CB 1.370 31.674 30.300 0.007 0.000 1.380 1099 R HN 0.119 nan 8.270 nan 0.000 0.587 1100 V N 0.651 120.569 119.914 0.006 0.000 2.604 1100 V HA 0.349 4.469 4.120 0.000 0.000 0.305 1100 V C 0.011 176.108 176.094 0.005 0.000 1.043 1100 V CA -0.505 61.799 62.300 0.006 0.000 0.888 1100 V CB 2.391 34.218 31.823 0.007 0.000 0.995 1100 V HN 0.139 nan 8.190 nan 0.000 0.429 1101 T N 5.963 120.520 114.554 0.004 0.000 2.771 1101 T HA 0.577 4.927 4.350 0.000 0.000 0.281 1101 T C -0.202 174.499 174.700 0.002 0.000 0.982 1101 T CA -0.111 61.990 62.100 0.003 0.000 0.978 1101 T CB 0.817 69.686 68.868 0.002 0.000 0.930 1101 T HN 0.376 nan 8.240 nan 0.000 0.447 1102 I N 3.292 123.862 120.570 0.000 0.000 2.291 1102 I HA 0.382 4.552 4.170 0.000 0.000 0.290 1102 I C 0.949 177.063 176.117 -0.006 0.000 1.050 1102 I CA -0.822 60.477 61.300 -0.002 0.000 1.245 1102 I CB 0.761 38.761 38.000 -0.002 0.000 1.405 1102 I HN 0.690 nan 8.210 nan 0.000 0.478 1103 A N 6.071 128.888 122.820 -0.006 0.000 2.520 1103 A HA 0.061 4.381 4.320 0.000 0.000 0.235 1103 A C 0.960 178.535 177.584 -0.016 0.000 1.065 1103 A CA 0.106 52.138 52.037 -0.009 0.000 0.764 1103 A CB 0.166 19.161 19.000 -0.007 0.000 1.002 1103 A HN 0.817 nan 8.150 nan 0.000 0.502 1104 Q N -0.252 119.537 119.800 -0.018 0.000 2.461 1104 Q HA -0.216 4.124 4.340 0.000 0.000 0.264 1104 Q C 1.011 176.991 176.000 -0.034 0.000 1.085 1104 Q CA 1.331 57.118 55.803 -0.026 0.000 1.006 1104 Q CB -2.040 26.679 28.738 -0.032 0.000 1.437 1104 Q HN 1.237 nan 8.270 nan 0.000 0.514 1105 G N -0.983 107.802 108.800 -0.024 0.000 2.796 1105 G HA2 0.364 4.324 3.960 0.000 0.000 0.210 1105 G HA3 0.364 4.324 3.960 0.000 0.000 0.210 1105 G C 0.895 175.785 174.900 -0.017 0.000 1.146 1105 G CA 0.985 46.071 45.100 -0.023 0.000 0.779 1105 G HN 0.865 nan 8.290 nan 0.000 0.535 1106 G N -0.777 108.015 108.800 -0.013 0.000 2.601 1106 G HA2 0.081 4.041 3.960 0.000 0.000 0.261 1106 G HA3 0.081 4.041 3.960 0.000 0.000 0.261 1106 G C 0.129 175.027 174.900 -0.003 0.000 1.289 1106 G CA 0.801 45.896 45.100 -0.008 0.000 0.920 1106 G HN 1.561 nan 8.290 nan 0.000 0.571 1107 V N -2.560 117.354 119.914 0.000 0.000 3.126 1107 V HA 0.839 4.959 4.120 0.000 0.000 0.314 1107 V C 0.707 176.805 176.094 0.006 0.000 1.138 1107 V CA -1.318 60.984 62.300 0.003 0.000 1.034 1107 V CB 1.736 33.560 31.823 0.002 0.000 1.075 1107 V HN 1.082 nan 8.190 nan 0.000 0.442 1108 L N 1.746 122.973 121.223 0.007 0.000 2.397 1108 L HA 0.415 4.755 4.340 0.000 0.000 0.271 1108 L C -2.055 174.819 176.870 0.007 0.000 1.148 1108 L CA -1.259 53.586 54.840 0.009 0.000 0.825 1108 L CB 0.588 42.652 42.059 0.008 0.000 1.117 1108 L HN 0.543 nan 8.230 nan 0.000 0.456 1109 P HA 0.129 nan 4.420 nan 0.000 0.268 1109 P C -0.957 176.347 177.300 0.006 0.000 1.204 1109 P CA 0.150 63.254 63.100 0.007 0.000 0.768 1109 P CB 0.423 32.128 31.700 0.008 0.000 0.842 1110 N N 2.641 121.344 118.700 0.005 0.000 3.392 1110 N HA 0.201 4.941 4.740 0.000 0.000 0.223 1110 N C -1.959 173.553 175.510 0.003 0.000 1.137 1110 N CA -0.220 52.832 53.050 0.004 0.000 0.991 1110 N CB 0.351 38.840 38.487 0.004 0.000 1.602 1110 N HN 0.126 nan 8.380 nan 0.000 0.702 1111 I N 2.366 122.937 120.570 0.003 0.000 2.382 1111 I HA 0.305 4.475 4.170 0.000 0.000 0.286 1111 I C 0.116 176.234 176.117 0.002 0.000 1.002 1111 I CA -0.913 60.388 61.300 0.003 0.000 1.135 1111 I CB 1.677 39.678 38.000 0.002 0.000 1.288 1111 I HN 0.326 nan 8.210 nan 0.000 0.448 1112 Q N 4.090 123.891 119.800 0.002 0.000 2.320 1112 Q HA -0.053 4.287 4.340 0.000 0.000 0.311 1112 Q C 1.548 177.549 176.000 0.002 0.000 1.083 1112 Q CA 0.372 56.176 55.803 0.002 0.000 1.001 1112 Q CB 0.717 29.456 28.738 0.002 0.000 1.074 1112 Q HN 0.959 nan 8.270 nan 0.000 0.379 1113 S N 2.162 117.863 115.700 0.002 0.000 2.390 1113 S HA -0.244 4.226 4.470 0.000 0.000 0.234 1113 S C 1.712 176.313 174.600 0.001 0.000 1.063 1113 S CA 1.737 59.938 58.200 0.002 0.000 1.108 1113 S CB -0.687 62.514 63.200 0.002 0.000 0.975 1113 S HN 0.523 nan 8.310 nan 0.000 0.442 1114 V N 1.391 121.305 119.914 0.001 0.000 2.944 1114 V HA -0.011 4.109 4.120 0.000 0.000 0.265 1114 V C 1.812 177.906 176.094 0.001 0.000 1.125 1114 V CA 1.691 63.992 62.300 0.001 0.000 1.145 1114 V CB -0.697 31.126 31.823 0.001 0.000 0.725 1114 V HN 0.627 nan 8.190 nan 0.000 0.510 1115 L N -0.842 120.382 121.223 0.001 0.000 2.585 1115 L HA 0.267 4.607 4.340 0.000 0.000 0.226 1115 L C 0.680 177.551 176.870 0.001 0.000 1.113 1115 L CA -0.090 54.751 54.840 0.001 0.000 0.876 1115 L CB 0.013 42.072 42.059 0.001 0.000 1.072 1115 L HN 0.194 nan 8.230 nan 0.000 0.468 1116 L N 1.972 123.195 121.223 0.001 0.000 2.397 1116 L HA 0.240 4.580 4.340 0.000 0.000 0.271 1116 L C -1.611 175.259 176.870 0.001 0.000 1.148 1116 L CA -1.818 53.023 54.840 0.001 0.000 0.825 1116 L CB 0.190 42.250 42.059 0.002 0.000 1.117 1116 L HN -0.085 nan 8.230 nan 0.000 0.456 1117 P HA -0.001 nan 4.420 nan 0.000 0.264 1117 P C -1.069 176.232 177.300 0.001 0.000 1.193 1117 P CA -0.171 62.930 63.100 0.001 0.000 0.763 1117 P CB 0.333 32.033 31.700 0.001 0.000 0.810 1118 K N 3.722 124.122 120.400 0.001 0.000 2.315 1118 K HA 0.044 4.364 4.320 0.000 0.000 0.281 1118 K C 0.940 177.541 176.600 0.001 0.000 1.086 1118 K CA 0.071 56.359 56.287 0.001 0.000 1.042 1118 K CB 0.122 32.622 32.500 0.001 0.000 0.949 1118 K HN 0.355 nan 8.250 nan 0.000 0.450 1119 K N 0.000 120.401 120.400 0.001 0.000 2.780 1119 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1119 K CA 0.000 56.288 56.287 0.001 0.000 0.838 1119 K CB 0.000 32.501 32.500 0.001 0.000 1.064 1119 K HN 0.000 nan 8.250 nan 0.000 0.543