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 2eiu_1_A DATA FIRST_RESID 3 DATA SEQUENCE AIFTHEGKVE GVPGNYPLTA ENLFRIGLAL CTLWILXXXX XEPTLSIPET DATA SEQUENCE NFVTLALSVG FMNAGGSVNV GXGGDIKLFL QKGEIYVLEF QPLSETDIKK DATA SEQUENCE LESILFXXXP IPKKTGEDIG SFKC 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.702 177.584 0.197 0.000 1.274 3 A CA 0.000 52.185 52.037 0.247 0.000 0.836 3 A CB 0.000 19.124 19.000 0.206 0.000 0.831 4 I N -0.479 120.213 120.570 0.204 0.000 2.235 4 I HA 0.038 4.208 4.170 -0.000 0.000 0.241 4 I C 0.161 176.165 176.117 -0.188 0.000 1.085 4 I CA 1.324 62.596 61.300 -0.046 0.000 1.378 4 I CB -0.098 37.869 38.000 -0.054 0.000 1.076 4 I HN 0.510 nan 8.210 nan 0.000 0.415 5 F N 1.049 121.077 119.950 0.130 0.000 2.443 5 F HA 0.236 4.762 4.527 -0.000 0.000 0.335 5 F C 1.038 176.915 175.800 0.129 0.000 1.104 5 F CA -0.987 57.088 58.000 0.125 0.000 1.013 5 F CB 1.239 40.315 39.000 0.126 0.000 1.136 5 F HN -0.074 nan 8.300 nan 0.000 0.470 6 T N -2.009 112.724 114.554 0.299 0.000 2.698 6 T HA 0.040 4.390 4.350 -0.000 0.000 0.295 6 T C 1.263 176.127 174.700 0.272 0.000 1.007 6 T CA -0.129 62.109 62.100 0.230 0.000 0.980 6 T CB 0.457 69.426 68.868 0.169 0.000 1.036 6 T HN 0.806 nan 8.240 nan 0.000 0.526 7 H N -0.126 119.014 119.070 0.117 0.000 2.428 7 H HA -0.016 4.540 4.556 -0.000 0.000 0.296 7 H C 1.501 176.879 175.328 0.083 0.000 1.062 7 H CA 1.207 57.310 56.048 0.092 0.000 1.350 7 H CB 0.168 29.971 29.762 0.068 0.000 1.403 7 H HN 0.664 nan 8.280 nan 0.000 0.533 8 E N -0.118 120.105 120.200 0.039 0.000 2.516 8 E HA 0.047 4.397 4.350 -0.000 0.000 0.199 8 E C 1.201 177.817 176.600 0.027 0.000 1.069 8 E CA 0.676 57.050 56.400 -0.043 0.000 0.876 8 E CB 0.026 29.727 29.700 0.002 0.000 0.843 8 E HN 0.694 nan 8.360 nan 0.000 0.530 9 G N 0.512 109.384 108.800 0.119 0.000 2.142 9 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.225 9 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.225 9 G C -0.066 175.039 174.900 0.342 0.000 1.015 9 G CA 0.194 45.408 45.100 0.189 0.000 0.716 9 G HN 0.229 nan 8.290 nan 0.000 0.508 10 K N -0.738 119.849 120.400 0.313 0.000 2.340 10 K HA 0.755 5.075 4.320 -0.000 0.000 0.244 10 K C 0.038 176.734 176.600 0.160 0.000 0.973 10 K CA -0.652 55.787 56.287 0.253 0.000 0.828 10 K CB 3.019 35.589 32.500 0.117 0.000 1.226 10 K HN 0.665 nan 8.250 nan 0.000 0.437 11 V N -0.395 119.529 119.914 0.016 0.000 2.384 11 V HA 0.570 4.690 4.120 -0.000 0.000 0.287 11 V C -0.722 175.342 176.094 -0.050 0.000 1.020 11 V CA -0.253 61.962 62.300 -0.142 0.000 0.850 11 V CB 1.008 32.641 31.823 -0.316 0.000 0.987 11 V HN 0.915 nan 8.190 nan 0.000 0.436 12 E N 4.190 124.373 120.200 -0.028 0.000 2.445 12 E HA 0.967 5.317 4.350 -0.000 0.000 0.273 12 E C -0.127 176.478 176.600 0.009 0.000 0.961 12 E CA -0.707 55.703 56.400 0.018 0.000 0.807 12 E CB 2.400 32.126 29.700 0.042 0.000 1.362 12 E HN 1.459 nan 8.360 nan 0.000 0.453 13 G N -0.528 108.294 108.800 0.037 0.000 2.352 13 G HA2 0.221 4.181 3.960 -0.000 0.000 0.283 13 G HA3 0.221 4.181 3.960 -0.000 0.000 0.283 13 G C -1.542 173.356 174.900 -0.003 0.000 1.308 13 G CA -0.444 44.665 45.100 0.015 0.000 0.892 13 G HN 0.458 nan 8.290 nan 0.000 0.504 14 V N 1.996 121.891 119.914 -0.031 0.000 2.465 14 V HA 0.449 4.569 4.120 -0.000 0.000 0.279 14 V C -1.888 174.122 176.094 -0.141 0.000 1.045 14 V CA -1.172 61.078 62.300 -0.083 0.000 0.938 14 V CB 1.538 33.332 31.823 -0.048 0.000 0.986 14 V HN 0.526 nan 8.190 nan 0.000 0.467 15 P HA 0.188 nan 4.420 nan 0.000 0.261 15 P C 0.969 178.187 177.300 -0.136 0.000 1.183 15 P CA 1.560 64.515 63.100 -0.243 0.000 0.761 15 P CB 0.499 31.930 31.700 -0.449 0.000 0.785 16 G N 2.448 111.263 108.800 0.026 0.000 2.254 16 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.225 16 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.225 16 G C 0.174 175.093 174.900 0.032 0.000 1.003 16 G CA -0.464 44.615 45.100 -0.035 0.000 0.622 16 G HN 0.533 nan 8.290 nan 0.000 0.507 17 N N 0.007 118.723 118.700 0.026 0.000 2.405 17 N HA 0.480 5.220 4.740 -0.000 0.000 0.299 17 N C -0.373 175.192 175.510 0.092 0.000 1.075 17 N CA -0.597 52.491 53.050 0.063 0.000 0.884 17 N CB 1.185 39.697 38.487 0.040 0.000 1.194 17 N HN 0.250 nan 8.380 nan 0.000 0.491 18 Y N 3.615 123.939 120.300 0.041 0.000 2.904 18 Y HA -0.020 4.530 4.550 -0.000 0.000 0.336 18 Y C -0.856 175.068 175.900 0.041 0.000 1.263 18 Y CA -0.428 57.702 58.100 0.050 0.000 1.547 18 Y CB 0.695 39.186 38.460 0.052 0.000 1.272 18 Y HN 0.508 nan 8.280 nan 0.000 0.596 19 P HA -0.007 nan 4.420 nan 0.000 0.253 19 P C -0.067 176.982 177.300 -0.418 0.000 1.260 19 P CA 0.795 63.288 63.100 -1.012 0.000 0.800 19 P CB 0.129 31.362 31.700 -0.779 0.000 1.162 20 L N 0.911 122.032 121.223 -0.171 0.000 3.001 20 L HA 0.165 4.505 4.340 -0.000 0.000 0.234 20 L C 0.907 177.833 176.870 0.093 0.000 1.321 20 L CA -0.255 54.560 54.840 -0.042 0.000 1.138 20 L CB -0.642 41.406 42.059 -0.017 0.000 1.503 20 L HN -0.005 nan 8.230 nan 0.000 0.487 21 T N -4.183 110.422 114.554 0.085 0.000 2.899 21 T HA 0.466 4.815 4.350 -0.000 0.000 0.284 21 T C 1.377 176.174 174.700 0.162 0.000 1.004 21 T CA -0.088 62.131 62.100 0.197 0.000 1.043 21 T CB 2.445 71.434 68.868 0.201 0.000 1.013 21 T HN 0.174 nan 8.240 nan 0.000 0.518 22 A N 0.507 123.473 122.820 0.243 0.000 1.902 22 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 22 A C 2.294 179.932 177.584 0.089 0.000 1.181 22 A CA 1.514 53.590 52.037 0.066 0.000 0.623 22 A CB -0.939 18.159 19.000 0.164 0.000 0.818 22 A HN 0.965 nan 8.150 nan 0.000 0.443 23 E N 0.433 120.708 120.200 0.125 0.000 2.031 23 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 23 E C 1.883 178.615 176.600 0.220 0.000 0.994 23 E CA 1.808 58.299 56.400 0.152 0.000 0.800 23 E CB -0.382 29.399 29.700 0.135 0.000 0.752 23 E HN 0.602 nan 8.360 nan 0.000 0.447 24 N N 0.098 118.904 118.700 0.176 0.000 2.188 24 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 24 N C 2.167 177.710 175.510 0.055 0.000 1.018 24 N CA 0.837 53.966 53.050 0.132 0.000 0.858 24 N CB -0.222 38.311 38.487 0.076 0.000 0.989 24 N HN 0.127 nan 8.380 nan 0.000 0.426 25 L N -0.734 120.508 121.223 0.033 0.000 2.083 25 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 25 L C 1.950 178.851 176.870 0.052 0.000 1.083 25 L CA 0.874 55.714 54.840 -0.001 0.000 0.752 25 L CB -0.470 41.547 42.059 -0.069 0.000 0.899 25 L HN 0.235 nan 8.230 nan 0.000 0.433 26 F N 0.786 120.714 119.950 -0.037 0.000 2.171 26 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 26 F C 2.600 178.402 175.800 0.004 0.000 1.090 26 F CA 1.459 59.450 58.000 -0.015 0.000 1.293 26 F CB -0.145 38.849 39.000 -0.010 0.000 1.013 26 F HN -0.127 nan 8.300 nan 0.000 0.486 27 R N 0.142 120.620 120.500 -0.037 0.000 2.119 27 R HA -0.001 4.339 4.340 -0.000 0.000 0.222 27 R C 2.320 178.531 176.300 -0.148 0.000 1.088 27 R CA 1.462 57.478 56.100 -0.140 0.000 0.984 27 R CB -0.392 29.929 30.300 0.034 0.000 0.884 27 R HN 0.371 nan 8.270 nan 0.000 0.447 28 I N 0.167 120.683 120.570 -0.091 0.000 2.226 28 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 28 I C 2.456 178.523 176.117 -0.084 0.000 1.100 28 I CA 1.476 62.727 61.300 -0.081 0.000 1.374 28 I CB -0.529 37.435 38.000 -0.060 0.000 1.057 28 I HN 0.295 nan 8.210 nan 0.000 0.413 29 G N 0.720 109.473 108.800 -0.079 0.000 2.408 29 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 29 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 29 G C 1.728 176.581 174.900 -0.077 0.000 1.150 29 G CA 0.262 45.360 45.100 -0.004 0.000 0.776 29 G HN 0.226 nan 8.290 nan 0.000 0.542 30 L N 0.543 121.599 121.223 -0.279 0.000 2.017 30 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 30 L C 3.403 180.154 176.870 -0.199 0.000 1.073 30 L CA 1.193 55.843 54.840 -0.317 0.000 0.745 30 L CB -0.337 41.469 42.059 -0.421 0.000 0.894 30 L HN 0.326 nan 8.230 nan 0.000 0.432 31 A N -0.526 122.206 122.820 -0.148 0.000 1.930 31 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 31 A C 2.148 179.708 177.584 -0.041 0.000 1.175 31 A CA 1.343 53.325 52.037 -0.091 0.000 0.627 31 A CB -0.574 18.374 19.000 -0.086 0.000 0.815 31 A HN 0.322 nan 8.150 nan 0.000 0.443 32 L N -0.458 120.749 121.223 -0.027 0.000 2.017 32 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 32 L C 2.639 179.580 176.870 0.117 0.000 1.073 32 L CA 2.242 57.109 54.840 0.045 0.000 0.745 32 L CB -0.822 41.224 42.059 -0.021 0.000 0.894 32 L HN 0.544 nan 8.230 nan 0.000 0.432 33 C N -1.145 118.086 119.300 -0.115 0.000 2.432 33 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 33 C C 2.755 177.657 174.990 -0.145 0.000 1.249 33 C CA 1.563 60.300 59.018 -0.469 0.000 1.725 33 C CB -1.023 26.085 27.740 -1.054 0.000 2.028 33 C HN 0.659 nan 8.230 nan 0.000 0.477 34 T N 1.377 115.859 114.554 -0.120 0.000 2.684 34 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 34 T C 1.585 176.289 174.700 0.007 0.000 1.036 34 T CA 1.783 63.846 62.100 -0.063 0.000 1.148 34 T CB -0.522 68.304 68.868 -0.070 0.000 0.863 34 T HN 0.542 nan 8.240 nan 0.000 0.436 35 L N -0.231 121.026 121.223 0.058 0.000 2.127 35 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 35 L C 2.010 178.933 176.870 0.088 0.000 1.089 35 L CA 1.564 56.449 54.840 0.076 0.000 0.757 35 L CB -0.609 41.529 42.059 0.132 0.000 0.899 35 L HN 0.426 nan 8.230 nan 0.000 0.434 36 W N -0.783 120.483 121.300 -0.056 0.000 2.523 36 W HA 0.001 4.661 4.660 -0.000 0.000 0.278 36 W C 2.264 178.756 176.519 -0.045 0.000 1.236 36 W CA 0.853 58.180 57.345 -0.031 0.000 1.306 36 W CB 0.207 29.674 29.460 0.011 0.000 1.101 36 W HN 0.182 nan 8.180 nan 0.000 0.577 37 I N -0.144 120.488 120.570 0.105 0.000 2.277 37 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 37 I C 1.135 177.241 176.117 -0.019 0.000 1.094 37 I CA 0.499 61.814 61.300 0.025 0.000 1.393 37 I CB -0.741 37.251 38.000 -0.013 0.000 1.078 37 I HN -0.302 nan 8.210 nan 0.000 0.417 45 P HA 0.208 nan 4.420 nan 0.000 0.269 45 P C -0.885 176.548 177.300 0.222 0.000 1.217 45 P CA -0.272 62.916 63.100 0.148 0.000 0.783 45 P CB 0.401 32.166 31.700 0.108 0.000 0.898 46 T N -0.699 113.966 114.554 0.186 0.000 2.921 46 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 46 T C -1.081 173.508 174.700 -0.185 0.000 1.013 46 T CA -0.830 61.325 62.100 0.092 0.000 0.990 46 T CB 0.918 69.784 68.868 -0.003 0.000 1.023 46 T HN 0.253 nan 8.240 nan 0.000 0.447 47 L N 2.206 123.155 121.223 -0.457 0.000 2.322 47 L HA 0.823 5.163 4.340 -0.000 0.000 0.281 47 L C -0.222 176.389 176.870 -0.431 0.000 1.014 47 L CA -0.270 54.137 54.840 -0.721 0.000 0.815 47 L CB 2.123 43.318 42.059 -1.441 0.000 1.247 47 L HN 0.887 nan 8.230 nan 0.000 0.421 48 S N 6.120 121.610 115.700 -0.350 0.000 2.456 48 S HA 0.686 5.156 4.470 -0.000 0.000 0.316 48 S C -0.418 174.011 174.600 -0.284 0.000 1.089 48 S CA -0.795 57.230 58.200 -0.291 0.000 1.101 48 S CB 0.148 63.197 63.200 -0.252 0.000 0.995 48 S HN 0.634 nan 8.310 nan 0.000 0.468 49 I N 3.330 123.753 120.570 -0.245 0.000 2.525 49 I HA 0.625 4.795 4.170 -0.000 0.000 0.301 49 I C -1.951 174.055 176.117 -0.185 0.000 0.992 49 I CA -2.734 58.447 61.300 -0.198 0.000 1.162 49 I CB 2.145 40.083 38.000 -0.104 0.000 1.332 49 I HN 0.360 nan 8.210 nan 0.000 0.458 50 P HA -0.032 nan 4.420 nan 0.000 0.227 50 P C -0.241 177.002 177.300 -0.095 0.000 1.161 50 P CA 1.162 64.166 63.100 -0.160 0.000 0.788 50 P CB 0.257 31.847 31.700 -0.183 0.000 0.822 51 E N -1.482 118.681 120.200 -0.063 0.000 2.429 51 E HA 0.389 4.739 4.350 -0.000 0.000 0.280 51 E C -1.297 175.322 176.600 0.032 0.000 1.068 51 E CA -0.952 55.438 56.400 -0.016 0.000 0.837 51 E CB 0.672 30.356 29.700 -0.027 0.000 1.357 51 E HN -0.204 nan 8.360 nan 0.000 0.455 52 T N 0.261 114.851 114.554 0.060 0.000 2.756 52 T HA 0.650 5.000 4.350 -0.000 0.000 0.290 52 T C -0.604 174.139 174.700 0.072 0.000 0.985 52 T CA -0.598 61.552 62.100 0.083 0.000 0.955 52 T CB 0.043 68.970 68.868 0.098 0.000 0.930 52 T HN 0.643 nan 8.240 nan 0.000 0.451 53 N N 1.882 120.634 118.700 0.087 0.000 3.039 53 N HA 0.357 5.097 4.740 -0.000 0.000 0.257 53 N C 0.223 175.825 175.510 0.153 0.000 1.497 53 N CA -1.359 51.775 53.050 0.139 0.000 0.861 53 N CB 0.230 38.837 38.487 0.200 0.000 1.479 53 N HN 0.273 nan 8.380 nan 0.000 0.547 54 F N 0.638 120.618 119.950 0.050 0.000 2.087 54 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 54 F C 1.466 177.289 175.800 0.038 0.000 1.100 54 F CA 1.928 59.941 58.000 0.022 0.000 1.226 54 F CB -0.312 38.682 39.000 -0.011 0.000 0.983 54 F HN 0.255 nan 8.300 nan 0.000 0.479 55 V N 0.428 120.343 119.914 0.002 0.000 2.270 55 V HA -0.318 3.802 4.120 -0.000 0.000 0.245 55 V C 2.672 178.721 176.094 -0.075 0.000 1.043 55 V CA 2.504 64.750 62.300 -0.088 0.000 1.014 55 V CB -1.428 30.509 31.823 0.190 0.000 0.645 55 V HN 0.648 nan 8.190 nan 0.000 0.447 56 T N -1.466 113.098 114.554 0.017 0.000 2.833 56 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 56 T C 1.817 176.519 174.700 0.002 0.000 1.054 56 T CA 1.419 63.525 62.100 0.009 0.000 1.135 56 T CB -0.406 68.477 68.868 0.025 0.000 0.869 56 T HN 0.367 nan 8.240 nan 0.000 0.466 57 L N 0.496 121.693 121.223 -0.043 0.000 2.179 57 L HA 0.219 4.559 4.340 -0.000 0.000 0.208 57 L C 3.298 180.112 176.870 -0.092 0.000 1.096 57 L CA 0.900 55.698 54.840 -0.069 0.000 0.779 57 L CB -0.672 41.324 42.059 -0.105 0.000 0.922 57 L HN 0.379 nan 8.230 nan 0.000 0.443 58 A N 0.050 122.750 122.820 -0.200 0.000 1.930 58 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 58 A C 2.190 179.769 177.584 -0.008 0.000 1.175 58 A CA 1.237 53.172 52.037 -0.170 0.000 0.627 58 A CB -0.474 18.271 19.000 -0.424 0.000 0.815 58 A HN 0.310 nan 8.150 nan 0.000 0.443 59 L N -0.275 120.937 121.223 -0.020 0.000 2.093 59 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 59 L C 2.535 179.458 176.870 0.088 0.000 1.085 59 L CA 2.294 57.160 54.840 0.043 0.000 0.755 59 L CB -0.422 41.675 42.059 0.065 0.000 0.904 59 L HN 0.279 nan 8.230 nan 0.000 0.435 60 S N -1.138 114.617 115.700 0.092 0.000 2.356 60 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 60 S C 1.954 176.671 174.600 0.195 0.000 1.032 60 S CA 1.434 59.732 58.200 0.164 0.000 1.005 60 S CB -0.433 62.905 63.200 0.230 0.000 0.867 60 S HN 0.328 nan 8.310 nan 0.000 0.449 61 V N 1.663 121.669 119.914 0.153 0.000 2.332 61 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 61 V C 2.568 178.808 176.094 0.244 0.000 1.055 61 V CA 1.993 64.413 62.300 0.201 0.000 1.038 61 V CB -1.443 30.502 31.823 0.203 0.000 0.651 61 V HN 0.599 nan 8.190 nan 0.000 0.450 62 G N -1.397 107.486 108.800 0.138 0.000 2.402 62 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 62 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 62 G C 1.549 176.356 174.900 -0.155 0.000 1.162 62 G CA 0.707 45.599 45.100 -0.347 0.000 0.777 62 G HN 0.463 nan 8.290 nan 0.000 0.539 63 F N 1.084 120.959 119.950 -0.125 0.000 2.134 63 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 63 F C 2.768 178.539 175.800 -0.049 0.000 1.097 63 F CA 1.526 59.470 58.000 -0.094 0.000 1.264 63 F CB -0.008 38.954 39.000 -0.063 0.000 1.001 63 F HN 0.057 nan 8.300 nan 0.000 0.479 64 M N -0.523 119.175 119.600 0.163 0.000 2.156 64 M HA -0.200 4.280 4.480 -0.000 0.000 0.264 64 M C 1.998 178.310 176.300 0.020 0.000 1.067 64 M CA 1.337 56.700 55.300 0.105 0.000 1.131 64 M CB -0.700 32.000 32.600 0.165 0.000 1.368 64 M HN 0.033 nan 8.290 nan 0.000 0.416 65 N N 0.830 119.552 118.700 0.037 0.000 2.258 65 N HA -0.104 4.636 4.740 -0.000 0.000 0.187 65 N C 1.208 176.692 175.510 -0.043 0.000 1.012 65 N CA 1.543 54.618 53.050 0.042 0.000 0.870 65 N CB 0.025 38.595 38.487 0.138 0.000 0.977 65 N HN 0.350 nan 8.380 nan 0.000 0.434 66 A N -1.158 121.579 122.820 -0.138 0.000 2.275 66 A HA 0.445 4.765 4.320 -0.000 0.000 0.212 66 A C 1.305 178.783 177.584 -0.176 0.000 1.201 66 A CA 0.696 52.627 52.037 -0.176 0.000 0.843 66 A CB -0.189 18.653 19.000 -0.263 0.000 0.873 66 A HN 0.359 nan 8.150 nan 0.000 0.492 67 G N -2.047 106.668 108.800 -0.143 0.000 2.148 67 G HA2 0.037 3.997 3.960 -0.000 0.000 0.203 67 G HA3 0.037 3.997 3.960 -0.000 0.000 0.203 67 G C 0.540 175.357 174.900 -0.138 0.000 0.993 67 G CA 0.041 45.076 45.100 -0.108 0.000 0.661 67 G HN 1.321 nan 8.290 nan 0.000 0.518 68 G N -0.524 108.126 108.800 -0.250 0.000 2.434 68 G HA2 0.665 4.625 3.960 -0.000 0.000 0.330 68 G HA3 0.665 4.625 3.960 -0.000 0.000 0.330 68 G C -0.244 174.749 174.900 0.154 0.000 1.155 68 G CA 0.381 45.357 45.100 -0.207 0.000 0.917 68 G HN 0.674 nan 8.290 nan 0.000 0.493 69 S N -1.341 114.519 115.700 0.268 0.000 2.578 69 S HA 0.712 5.182 4.470 -0.000 0.000 0.301 69 S C -0.356 174.326 174.600 0.138 0.000 1.091 69 S CA -0.462 57.849 58.200 0.184 0.000 1.032 69 S CB 1.877 65.124 63.200 0.078 0.000 1.064 69 S HN 0.496 nan 8.310 nan 0.000 0.508 70 V N 3.686 123.603 119.914 0.006 0.000 2.914 70 V HA 0.670 4.790 4.120 -0.000 0.000 0.314 70 V C -0.558 175.263 176.094 -0.456 0.000 1.084 70 V CA -0.955 61.223 62.300 -0.203 0.000 0.963 70 V CB 2.074 33.837 31.823 -0.100 0.000 1.025 70 V HN 0.997 nan 8.190 nan 0.000 0.432 71 N N 1.621 120.035 118.700 -0.477 0.000 2.525 71 N HA 0.455 5.195 4.740 -0.000 0.000 0.270 71 N C -0.228 175.020 175.510 -0.436 0.000 1.321 71 N CA -0.513 52.226 53.050 -0.519 0.000 0.797 71 N CB 2.161 40.468 38.487 -0.300 0.000 1.529 71 N HN 0.182 nan 8.380 nan 0.000 0.491 72 V N 0.438 120.137 119.914 -0.358 0.000 2.326 72 V HA 0.190 4.310 4.120 -0.000 0.000 0.238 72 V C 1.879 177.871 176.094 -0.171 0.000 1.038 72 V CA 1.521 63.693 62.300 -0.214 0.000 1.032 72 V CB -1.167 30.586 31.823 -0.116 0.000 0.675 72 V HN 0.834 nan 8.190 nan 0.000 0.467 76 G N 0.372 109.102 108.800 -0.117 0.000 2.975 76 G HA2 0.410 4.370 3.960 -0.000 0.000 0.159 76 G HA3 0.410 4.370 3.960 -0.000 0.000 0.159 76 G C 0.736 175.595 174.900 -0.067 0.000 1.525 76 G CA 0.388 45.439 45.100 -0.082 0.000 1.075 76 G HN 0.441 nan 8.290 nan 0.000 0.574 77 D N -0.147 120.216 120.400 -0.061 0.000 2.149 77 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 77 D C 0.759 176.968 176.300 -0.153 0.000 0.990 77 D CA 1.229 55.213 54.000 -0.026 0.000 0.839 77 D CB 0.201 40.989 40.800 -0.020 0.000 0.948 77 D HN 0.152 nan 8.370 nan 0.000 0.460 78 I N -0.269 120.107 120.570 -0.323 0.000 2.619 78 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 78 I C -0.261 175.711 176.117 -0.241 0.000 1.100 78 I CA -0.841 60.250 61.300 -0.349 0.000 1.043 78 I CB 2.897 40.496 38.000 -0.669 0.000 1.239 78 I HN -0.373 nan 8.210 nan 0.000 0.420 79 K N 5.469 125.787 120.400 -0.137 0.000 2.324 79 K HA 0.639 4.959 4.320 -0.000 0.000 0.253 79 K C -1.729 174.723 176.600 -0.247 0.000 0.932 79 K CA -0.766 55.377 56.287 -0.241 0.000 0.799 79 K CB 2.218 34.533 32.500 -0.308 0.000 1.154 79 K HN 0.528 nan 8.250 nan 0.000 0.425 80 L N 4.778 125.784 121.223 -0.361 0.000 2.282 80 L HA 0.492 4.832 4.340 -0.000 0.000 0.288 80 L C -1.676 174.888 176.870 -0.509 0.000 1.033 80 L CA 0.044 54.637 54.840 -0.411 0.000 0.807 80 L CB 0.504 42.334 42.059 -0.381 0.000 1.209 80 L HN 0.517 nan 8.230 nan 0.000 0.423 81 F N 5.951 125.749 119.950 -0.253 0.000 2.427 81 F HA 0.602 5.128 4.527 -0.000 0.000 0.346 81 F C -0.372 175.300 175.800 -0.213 0.000 1.120 81 F CA -0.507 57.383 58.000 -0.184 0.000 1.033 81 F CB 1.768 40.689 39.000 -0.133 0.000 1.126 81 F HN 0.373 nan 8.300 nan 0.000 0.462 82 L N 4.748 125.943 121.223 -0.046 0.000 2.385 82 L HA 0.496 4.836 4.340 -0.000 0.000 0.273 82 L C -1.107 175.683 176.870 -0.134 0.000 0.990 82 L CA -0.408 54.353 54.840 -0.132 0.000 0.821 82 L CB 1.932 43.863 42.059 -0.212 0.000 1.279 82 L HN 0.702 nan 8.230 nan 0.000 0.412 83 Q N 3.630 123.343 119.800 -0.145 0.000 2.327 83 Q HA 0.507 4.847 4.340 -0.000 0.000 0.270 83 Q C -1.434 174.446 176.000 -0.200 0.000 1.022 83 Q CA -0.781 54.944 55.803 -0.130 0.000 0.773 83 Q CB 1.695 30.395 28.738 -0.063 0.000 1.251 83 Q HN 0.521 nan 8.270 nan 0.000 0.457 84 K N 2.532 122.784 120.400 -0.247 0.000 2.264 84 K HA 0.545 4.864 4.320 -0.000 0.000 0.277 84 K C -0.364 176.207 176.600 -0.047 0.000 1.067 84 K CA -0.192 55.939 56.287 -0.260 0.000 0.900 84 K CB 1.511 33.806 32.500 -0.343 0.000 1.124 84 K HN 0.853 nan 8.250 nan 0.000 0.469 85 G N 1.277 110.101 108.800 0.039 0.000 3.187 85 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.175 85 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.175 85 G C 0.427 175.376 174.900 0.081 0.000 1.112 85 G CA -0.256 44.872 45.100 0.047 0.000 0.821 85 G HN 0.479 nan 8.290 nan 0.000 0.636 86 E N -0.252 119.984 120.200 0.060 0.000 2.130 86 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 86 E C 1.157 177.804 176.600 0.078 0.000 0.998 86 E CA 1.493 57.927 56.400 0.056 0.000 0.806 86 E CB -0.319 29.406 29.700 0.040 0.000 0.738 86 E HN 0.527 nan 8.360 nan 0.000 0.459 87 I N -4.403 116.228 120.570 0.102 0.000 3.174 87 I HA 0.402 4.572 4.170 -0.000 0.000 0.313 87 I C -0.900 175.362 176.117 0.242 0.000 1.155 87 I CA -1.395 59.988 61.300 0.138 0.000 0.977 87 I CB 1.191 39.243 38.000 0.087 0.000 1.248 87 I HN -0.322 nan 8.210 nan 0.000 0.453 88 Y N 2.003 122.306 120.300 0.004 0.000 2.299 88 Y HA 0.620 5.170 4.550 -0.000 0.000 0.326 88 Y C -0.046 175.846 175.900 -0.014 0.000 1.164 88 Y CA -0.894 57.204 58.100 -0.003 0.000 1.234 88 Y CB 1.728 40.189 38.460 0.000 0.000 1.219 88 Y HN 0.266 nan 8.280 nan 0.000 0.497 89 V N 5.902 125.859 119.914 0.071 0.000 2.482 89 V HA 0.341 4.461 4.120 -0.000 0.000 0.295 89 V C -0.915 175.162 176.094 -0.029 0.000 1.026 89 V CA -0.852 61.464 62.300 0.026 0.000 0.856 89 V CB 1.410 33.240 31.823 0.012 0.000 1.001 89 V HN 0.403 nan 8.190 nan 0.000 0.424 90 L N 4.063 125.258 121.223 -0.046 0.000 2.325 90 L HA 0.684 5.024 4.340 -0.000 0.000 0.278 90 L C -0.020 176.757 176.870 -0.155 0.000 1.023 90 L CA -0.023 54.722 54.840 -0.157 0.000 0.811 90 L CB 1.547 43.467 42.059 -0.232 0.000 1.249 90 L HN 0.698 nan 8.230 nan 0.000 0.431 91 E N 1.822 121.896 120.200 -0.209 0.000 2.275 91 E HA 0.506 4.856 4.350 -0.000 0.000 0.270 91 E C -1.688 174.830 176.600 -0.136 0.000 0.882 91 E CA -0.562 55.800 56.400 -0.063 0.000 0.758 91 E CB 1.367 31.085 29.700 0.031 0.000 1.195 91 E HN 0.313 nan 8.360 nan 0.000 0.419 92 F N 1.823 121.892 119.950 0.197 0.000 2.458 92 F HA 0.421 4.948 4.527 -0.000 0.000 0.330 92 F C 0.347 176.255 175.800 0.180 0.000 1.082 92 F CA -0.470 57.621 58.000 0.151 0.000 0.995 92 F CB 1.684 40.751 39.000 0.113 0.000 1.170 92 F HN 0.217 nan 8.300 nan 0.000 0.478 93 Q N 3.670 123.682 119.800 0.354 0.000 2.263 93 Q HA 0.344 4.684 4.340 -0.000 0.000 0.266 93 Q C -2.898 173.233 176.000 0.218 0.000 1.002 93 Q CA -1.768 54.212 55.803 0.295 0.000 0.790 93 Q CB 3.108 32.092 28.738 0.410 0.000 1.272 93 Q HN 0.291 nan 8.270 nan 0.000 0.435 94 P HA 0.547 nan 4.420 nan 0.000 0.293 94 P C -0.867 176.625 177.300 0.320 0.000 1.291 94 P CA -0.624 62.628 63.100 0.254 0.000 0.867 94 P CB 1.760 33.584 31.700 0.208 0.000 1.074 95 L N 1.674 123.032 121.223 0.226 0.000 2.611 95 L HA 0.204 4.544 4.340 -0.000 0.000 0.263 95 L C 0.587 177.500 176.870 0.072 0.000 0.969 95 L CA -0.396 54.551 54.840 0.179 0.000 0.894 95 L CB 1.992 44.161 42.059 0.185 0.000 1.229 95 L HN 0.498 nan 8.230 nan 0.000 0.416 96 S N 0.469 116.187 115.700 0.030 0.000 2.661 96 S HA 0.195 4.665 4.470 -0.000 0.000 0.265 96 S C 1.066 175.641 174.600 -0.042 0.000 1.225 96 S CA -0.350 57.847 58.200 -0.005 0.000 0.986 96 S CB 1.086 64.279 63.200 -0.012 0.000 1.008 96 S HN 0.756 nan 8.310 nan 0.000 0.565 97 E N -0.336 119.842 120.200 -0.037 0.000 2.268 97 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 97 E C 1.336 177.904 176.600 -0.053 0.000 0.995 97 E CA 1.370 57.743 56.400 -0.045 0.000 0.836 97 E CB -0.812 28.881 29.700 -0.011 0.000 0.763 97 E HN 0.617 nan 8.360 nan 0.000 0.491 98 T N 1.224 115.750 114.554 -0.048 0.000 2.770 98 T HA -0.106 4.243 4.350 -0.000 0.000 0.263 98 T C 1.328 175.984 174.700 -0.073 0.000 1.039 98 T CA 1.245 63.314 62.100 -0.052 0.000 1.142 98 T CB -0.250 68.588 68.868 -0.049 0.000 0.868 98 T HN 0.204 nan 8.240 nan 0.000 0.435 99 D N 1.123 121.475 120.400 -0.079 0.000 2.123 99 D HA -0.043 4.597 4.640 -0.000 0.000 0.196 99 D C 2.069 178.297 176.300 -0.119 0.000 0.992 99 D CA 0.925 54.874 54.000 -0.083 0.000 0.833 99 D CB -0.277 40.507 40.800 -0.026 0.000 0.954 99 D HN 0.355 nan 8.370 nan 0.000 0.455 100 I N 0.720 121.173 120.570 -0.195 0.000 2.361 100 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 100 I C 2.247 178.241 176.117 -0.205 0.000 1.133 100 I CA 1.114 62.191 61.300 -0.372 0.000 1.413 100 I CB -0.031 37.669 38.000 -0.500 0.000 1.073 100 I HN -0.063 nan 8.210 nan 0.000 0.424 101 K N 0.936 121.274 120.400 -0.104 0.000 2.103 101 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 101 K C 2.584 179.168 176.600 -0.027 0.000 1.052 101 K CA 1.496 57.762 56.287 -0.035 0.000 0.945 101 K CB -0.230 32.260 32.500 -0.016 0.000 0.722 101 K HN 0.243 nan 8.250 nan 0.000 0.443 102 K N 1.572 121.943 120.400 -0.048 0.000 2.032 102 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 102 K C 1.934 178.513 176.600 -0.035 0.000 1.048 102 K CA 1.521 57.783 56.287 -0.041 0.000 0.927 102 K CB -1.182 31.282 32.500 -0.060 0.000 0.712 102 K HN 0.106 nan 8.250 nan 0.000 0.441 103 L N 0.257 121.450 121.223 -0.049 0.000 1.989 103 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 103 L C 2.896 179.741 176.870 -0.042 0.000 1.071 103 L CA 2.054 56.873 54.840 -0.036 0.000 0.749 103 L CB -0.358 41.680 42.059 -0.035 0.000 0.890 103 L HN 0.537 nan 8.230 nan 0.000 0.431 104 E N -1.045 119.145 120.200 -0.017 0.000 2.171 104 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 104 E C 2.246 178.863 176.600 0.029 0.000 0.997 104 E CA 1.459 57.861 56.400 0.005 0.000 0.810 104 E CB -0.021 29.767 29.700 0.147 0.000 0.738 104 E HN 0.260 nan 8.360 nan 0.000 0.467 105 S N -0.544 115.179 115.700 0.038 0.000 2.436 105 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 105 S C 1.736 176.353 174.600 0.029 0.000 1.014 105 S CA 0.429 58.666 58.200 0.061 0.000 0.950 105 S CB 0.006 63.230 63.200 0.040 0.000 0.784 105 S HN 0.192 nan 8.310 nan 0.000 0.504 106 I N 0.846 121.404 120.570 -0.021 0.000 2.277 106 I HA -0.096 4.074 4.170 -0.000 0.000 0.243 106 I C 2.037 178.115 176.117 -0.065 0.000 1.094 106 I CA 0.920 62.200 61.300 -0.034 0.000 1.393 106 I CB -0.386 37.587 38.000 -0.044 0.000 1.078 106 I HN 0.240 nan 8.210 nan 0.000 0.417 107 L N -0.238 120.879 121.223 -0.176 0.000 2.131 107 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 107 L C 0.548 177.268 176.870 -0.250 0.000 1.092 107 L CA 1.097 55.745 54.840 -0.319 0.000 0.759 107 L CB -0.212 41.480 42.059 -0.612 0.000 0.903 107 L HN 0.066 nan 8.230 nan 0.000 0.435 113 I N 4.628 125.206 120.570 0.013 0.000 2.436 113 I HA 0.292 4.462 4.170 -0.000 0.000 0.289 113 I C -1.077 175.033 176.117 -0.010 0.000 1.083 113 I CA -1.470 59.822 61.300 -0.013 0.000 1.372 113 I CB 1.199 39.174 38.000 -0.042 0.000 1.408 113 I HN 0.426 nan 8.210 nan 0.000 0.516 114 P HA 0.135 nan 4.420 nan 0.000 0.269 114 P C -0.896 176.393 177.300 -0.019 0.000 1.217 114 P CA -0.119 62.975 63.100 -0.010 0.000 0.783 114 P CB 0.958 32.649 31.700 -0.014 0.000 0.898 115 K N 1.072 121.472 120.400 -0.001 0.000 2.435 115 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 115 K C -0.029 176.573 176.600 0.004 0.000 0.954 115 K CA -0.906 55.383 56.287 0.003 0.000 0.820 115 K CB 2.593 35.123 32.500 0.051 0.000 1.292 115 K HN 0.349 nan 8.250 nan 0.000 0.436 116 K N 0.876 121.275 120.400 -0.002 0.000 2.132 116 K HA 0.430 4.750 4.320 -0.000 0.000 0.241 116 K C 0.045 176.656 176.600 0.017 0.000 1.000 116 K CA -0.549 55.739 56.287 0.001 0.000 0.911 116 K CB 1.695 34.187 32.500 -0.013 0.000 1.093 116 K HN 0.810 nan 8.250 nan 0.000 0.460 117 T N -3.208 111.355 114.554 0.015 0.000 2.838 117 T HA 0.618 4.968 4.350 -0.000 0.000 0.292 117 T C 0.584 175.294 174.700 0.017 0.000 1.113 117 T CA -0.123 61.989 62.100 0.021 0.000 1.008 117 T CB 1.507 70.387 68.868 0.019 0.000 1.259 117 T HN 0.810 nan 8.240 nan 0.000 0.520 118 G N 1.606 110.417 108.800 0.018 0.000 2.581 118 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.291 118 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.291 118 G C 0.687 175.597 174.900 0.018 0.000 1.277 118 G CA 0.811 45.921 45.100 0.016 0.000 0.959 118 G HN 1.390 nan 8.290 nan 0.000 0.554 119 E N 0.174 120.383 120.200 0.015 0.000 2.463 119 E HA -0.039 4.311 4.350 -0.000 0.000 0.201 119 E C 1.135 177.744 176.600 0.014 0.000 1.045 119 E CA 1.228 57.638 56.400 0.016 0.000 0.872 119 E CB -0.093 29.615 29.700 0.014 0.000 0.797 119 E HN 0.440 nan 8.360 nan 0.000 0.538 120 D N 0.913 121.320 120.400 0.011 0.000 2.348 120 D HA 0.070 4.710 4.640 -0.000 0.000 0.216 120 D C 0.594 176.897 176.300 0.005 0.000 0.970 120 D CA 0.390 54.393 54.000 0.005 0.000 0.889 120 D CB 0.094 40.895 40.800 0.001 0.000 0.912 120 D HN 0.275 nan 8.370 nan 0.000 0.524 121 I N 1.063 121.643 120.570 0.015 0.000 2.529 121 I HA 0.113 4.283 4.170 -0.000 0.000 0.284 121 I C 1.507 177.643 176.117 0.032 0.000 1.082 121 I CA -0.408 60.906 61.300 0.023 0.000 1.406 121 I CB 1.086 39.109 38.000 0.038 0.000 1.405 121 I HN -0.101 nan 8.210 nan 0.000 0.548 122 G N 4.298 113.119 108.800 0.036 0.000 2.716 122 G HA2 0.285 4.245 3.960 -0.000 0.000 0.251 122 G HA3 0.285 4.245 3.960 -0.000 0.000 0.251 122 G C -0.016 174.940 174.900 0.093 0.000 1.224 122 G CA -0.349 44.787 45.100 0.060 0.000 0.891 122 G HN 0.710 nan 8.290 nan 0.000 0.561 123 S N -1.398 114.362 115.700 0.100 0.000 2.747 123 S HA 0.773 5.243 4.470 -0.000 0.000 0.300 123 S C -1.030 173.678 174.600 0.180 0.000 1.121 123 S CA -0.812 57.462 58.200 0.122 0.000 0.995 123 S CB 1.885 65.132 63.200 0.079 0.000 1.113 123 S HN 0.718 nan 8.310 nan 0.000 0.547 124 F N 0.181 120.147 119.950 0.026 0.000 2.561 124 F HA 0.607 5.134 4.527 -0.000 0.000 0.313 124 F C -0.955 174.848 175.800 0.004 0.000 1.126 124 F CA -0.591 57.418 58.000 0.015 0.000 0.918 124 F CB 1.601 40.611 39.000 0.017 0.000 1.199 124 F HN 0.623 nan 8.300 nan 0.000 0.444 125 K N 6.232 126.382 120.400 -0.417 0.000 2.413 125 K HA 0.453 4.773 4.320 -0.000 0.000 0.257 125 K C -0.846 175.579 176.600 -0.292 0.000 0.946 125 K CA -0.719 55.449 56.287 -0.198 0.000 0.823 125 K CB 1.619 34.028 32.500 -0.151 0.000 1.109 125 K HN 0.636 nan 8.250 nan 0.000 0.427 126 C N 0.000 119.315 119.300 0.025 0.000 2.653 126 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 126 C CA 0.000 59.064 59.018 0.076 0.000 1.963 126 C CB 0.000 27.831 27.740 0.152 0.000 2.134 126 C HN 0.000 nan 8.230 nan 0.000 0.568