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 3g9c_1_A DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.050 176.300 -0.416 0.000 0.893 7 R CA 0.000 55.999 56.100 -0.169 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.551 nan 4.420 nan 0.000 0.279 8 P C -1.158 175.823 177.300 -0.532 0.000 1.252 8 P CA -0.552 61.920 63.100 -1.046 0.000 0.811 8 P CB 0.918 32.224 31.700 -0.657 0.000 1.035 9 N N -0.638 117.841 118.700 -0.368 0.000 2.598 9 N HA 0.106 4.849 4.740 0.004 0.000 0.263 9 N C 0.383 175.936 175.510 0.073 0.000 1.254 9 N CA -0.337 52.696 53.050 -0.029 0.000 0.863 9 N CB 0.840 39.408 38.487 0.135 0.000 1.586 9 N HN 0.318 nan 8.380 nan 0.000 0.491 10 H N -0.129 119.023 119.070 0.136 0.000 2.456 10 H HA 0.050 4.608 4.556 0.004 0.000 0.296 10 H C 0.148 175.627 175.328 0.252 0.000 1.079 10 H CA 1.382 57.537 56.048 0.178 0.000 1.322 10 H CB 0.296 30.137 29.762 0.130 0.000 1.388 10 H HN 0.282 nan 8.280 nan 0.000 0.538 11 T N 2.032 116.789 114.554 0.339 0.000 2.824 11 T HA 0.457 4.810 4.350 0.004 0.000 0.280 11 T C 0.210 175.077 174.700 0.279 0.000 0.995 11 T CA -0.767 61.506 62.100 0.289 0.000 1.009 11 T CB 1.310 70.341 68.868 0.271 0.000 0.955 11 T HN 0.184 nan 8.240 nan 0.000 0.452 12 I N 0.544 121.222 120.570 0.180 0.000 2.412 12 I HA 0.594 4.766 4.170 0.004 0.000 0.296 12 I C -0.800 175.294 176.117 -0.038 0.000 0.987 12 I CA -1.341 59.988 61.300 0.049 0.000 1.180 12 I CB 0.999 38.953 38.000 -0.077 0.000 1.340 12 I HN 0.546 nan 8.210 nan 0.000 0.455 13 Y N 6.928 127.114 120.300 -0.190 0.000 2.350 13 Y HA 0.681 5.232 4.550 0.002 0.000 0.340 13 Y C -0.821 174.879 175.900 -0.335 0.000 1.006 13 Y CA -0.567 57.287 58.100 -0.409 0.000 1.166 13 Y CB 0.837 39.129 38.460 -0.281 0.000 1.168 13 Y HN 0.518 nan 8.280 nan 0.000 0.502 14 I N 8.091 128.125 120.570 -0.894 0.000 2.404 14 I HA 0.365 4.538 4.170 0.004 0.000 0.293 14 I C -0.651 175.006 176.117 -0.767 0.000 0.992 14 I CA -0.729 60.200 61.300 -0.619 0.000 1.149 14 I CB 1.373 39.148 38.000 -0.376 0.000 1.315 14 I HN 0.706 nan 8.210 nan 0.000 0.446 15 N N 4.113 122.538 118.700 -0.458 0.000 3.038 15 N HA 0.336 5.078 4.740 0.004 0.000 0.307 15 N C -0.163 175.299 175.510 -0.080 0.000 1.441 15 N CA -0.841 52.042 53.050 -0.277 0.000 0.772 15 N CB 0.969 39.350 38.487 -0.177 0.000 1.651 15 N HN 0.583 nan 8.380 nan 0.000 0.593 16 N N -1.489 117.197 118.700 -0.023 0.000 2.776 16 N HA -0.149 4.594 4.740 0.004 0.000 0.249 16 N C -1.475 174.067 175.510 0.053 0.000 1.111 16 N CA 0.456 53.518 53.050 0.021 0.000 0.711 16 N CB -1.548 36.957 38.487 0.031 0.000 1.065 16 N HN 0.552 nan 8.380 nan 0.000 0.556 17 L N -0.049 121.204 121.223 0.051 0.000 2.379 17 L HA 0.368 4.710 4.340 0.004 0.000 0.269 17 L C 1.105 178.011 176.870 0.060 0.000 1.084 17 L CA -0.869 54.039 54.840 0.113 0.000 0.802 17 L CB 0.660 42.798 42.059 0.132 0.000 1.175 17 L HN 0.188 nan 8.230 nan 0.000 0.448 18 N N 1.370 120.104 118.700 0.055 0.000 2.452 18 N HA -0.035 4.707 4.740 0.004 0.000 0.266 18 N C 0.462 175.920 175.510 -0.087 0.000 1.209 18 N CA 0.359 53.390 53.050 -0.032 0.000 0.929 18 N CB 0.907 39.352 38.487 -0.071 0.000 1.063 18 N HN 0.600 nan 8.380 nan 0.000 0.472 19 E N 1.522 121.685 120.200 -0.061 0.000 2.371 19 E HA -0.056 4.297 4.350 0.004 0.000 0.194 19 E C 0.939 177.488 176.600 -0.084 0.000 1.012 19 E CA 0.427 56.792 56.400 -0.057 0.000 0.860 19 E CB 0.357 30.040 29.700 -0.028 0.000 0.811 19 E HN 0.382 nan 8.360 nan 0.000 0.502 20 K N 0.200 120.535 120.400 -0.108 0.000 2.504 20 K HA 0.040 4.363 4.320 0.004 0.000 0.195 20 K C 0.432 176.935 176.600 -0.161 0.000 1.036 20 K CA 0.331 56.551 56.287 -0.112 0.000 0.984 20 K CB -0.312 32.130 32.500 -0.097 0.000 0.788 20 K HN 0.065 nan 8.250 nan 0.000 0.488 21 I N 2.339 122.763 120.570 -0.243 0.000 2.365 21 I HA 0.135 4.307 4.170 0.004 0.000 0.291 21 I C 0.519 176.533 176.117 -0.171 0.000 1.004 21 I CA -0.641 60.473 61.300 -0.309 0.000 1.311 21 I CB 1.200 38.792 38.000 -0.680 0.000 1.401 21 I HN 0.129 nan 8.210 nan 0.000 0.491 22 K N 5.919 126.249 120.400 -0.116 0.000 2.219 22 K HA 0.155 4.477 4.320 0.004 0.000 0.258 22 K C 0.907 177.489 176.600 -0.030 0.000 1.008 22 K CA -0.760 55.493 56.287 -0.057 0.000 0.928 22 K CB 0.873 33.351 32.500 -0.037 0.000 0.983 22 K HN 0.419 nan 8.250 nan 0.000 0.484 23 K N 1.214 121.609 120.400 -0.009 0.000 2.059 23 K HA -0.273 4.049 4.320 0.004 0.000 0.212 23 K C 1.174 177.792 176.600 0.031 0.000 1.050 23 K CA 2.152 58.446 56.287 0.013 0.000 0.927 23 K CB -0.164 32.344 32.500 0.014 0.000 0.714 23 K HN 0.722 nan 8.250 nan 0.000 0.447 24 D N 0.114 120.530 120.400 0.027 0.000 2.213 24 D HA -0.099 4.544 4.640 0.004 0.000 0.205 24 D C 1.778 178.115 176.300 0.062 0.000 0.961 24 D CA 0.497 54.521 54.000 0.040 0.000 0.853 24 D CB 0.249 41.065 40.800 0.026 0.000 0.967 24 D HN 0.355 nan 8.370 nan 0.000 0.496 25 E N 0.135 120.367 120.200 0.054 0.000 2.106 25 E HA -0.173 4.180 4.350 0.004 0.000 0.192 25 E C 2.236 178.932 176.600 0.159 0.000 0.984 25 E CA 0.439 56.890 56.400 0.085 0.000 0.806 25 E CB 0.055 29.781 29.700 0.043 0.000 0.750 25 E HN 0.137 nan 8.360 nan 0.000 0.458 26 L N 1.585 122.886 121.223 0.130 0.000 2.056 26 L HA -0.135 4.208 4.340 0.004 0.000 0.207 26 L C 2.369 179.404 176.870 0.275 0.000 1.078 26 L CA 1.827 56.811 54.840 0.239 0.000 0.749 26 L CB -0.380 41.761 42.059 0.138 0.000 0.901 26 L HN -0.046 nan 8.230 nan 0.000 0.433 27 K N -0.623 119.881 120.400 0.173 0.000 2.103 27 K HA -0.212 4.111 4.320 0.004 0.000 0.207 27 K C 2.063 178.771 176.600 0.181 0.000 1.048 27 K CA 1.595 57.972 56.287 0.150 0.000 0.930 27 K CB 0.017 32.574 32.500 0.094 0.000 0.716 27 K HN 0.325 nan 8.250 nan 0.000 0.444 28 K N -0.534 119.969 120.400 0.172 0.000 2.186 28 K HA 0.025 4.347 4.320 0.004 0.000 0.202 28 K C 2.084 178.826 176.600 0.237 0.000 1.052 28 K CA 0.988 57.373 56.287 0.164 0.000 0.965 28 K CB 0.188 32.753 32.500 0.108 0.000 0.746 28 K HN -0.011 nan 8.250 nan 0.000 0.457 29 S N 1.343 117.230 115.700 0.312 0.000 2.428 29 S HA 0.023 4.496 4.470 0.004 0.000 0.230 29 S C 1.803 176.670 174.600 0.444 0.000 1.014 29 S CA 0.714 59.160 58.200 0.408 0.000 0.957 29 S CB -0.020 63.497 63.200 0.527 0.000 0.784 29 S HN 0.168 nan 8.310 nan 0.000 0.499 30 L N 0.317 121.779 121.223 0.399 0.000 2.109 30 L HA -0.042 4.301 4.340 0.004 0.000 0.207 30 L C 2.495 179.548 176.870 0.306 0.000 1.086 30 L CA 1.051 56.051 54.840 0.268 0.000 0.760 30 L CB -0.446 41.733 42.059 0.199 0.000 0.910 30 L HN 0.390 nan 8.230 nan 0.000 0.437 31 H N 0.159 119.335 119.070 0.176 0.000 2.457 31 H HA -0.053 4.505 4.556 0.004 0.000 0.294 31 H C 2.067 177.468 175.328 0.122 0.000 1.064 31 H CA 1.188 57.319 56.048 0.138 0.000 1.330 31 H CB 0.441 30.253 29.762 0.084 0.000 1.395 31 H HN 0.323 nan 8.280 nan 0.000 0.541 32 A N 0.415 123.374 122.820 0.232 0.000 2.019 32 A HA -0.082 4.240 4.320 0.004 0.000 0.219 32 A C 2.407 180.001 177.584 0.017 0.000 1.164 32 A CA 1.310 53.427 52.037 0.134 0.000 0.644 32 A CB -0.332 18.750 19.000 0.138 0.000 0.805 32 A HN 0.436 nan 8.150 nan 0.000 0.449 33 I N -3.717 116.827 120.570 -0.043 0.000 3.300 33 I HA 0.112 4.285 4.170 0.004 0.000 0.279 33 I C 1.222 177.181 176.117 -0.263 0.000 1.172 33 I CA 0.337 61.482 61.300 -0.260 0.000 1.431 33 I CB -0.014 37.682 38.000 -0.506 0.000 1.240 33 I HN 0.159 nan 8.210 nan 0.000 0.453 34 F N 1.599 121.568 119.950 0.032 0.000 2.811 34 F HA 0.006 4.536 4.527 0.004 0.000 0.301 34 F C 2.533 178.440 175.800 0.179 0.000 1.151 34 F CA 0.448 58.611 58.000 0.272 0.000 1.412 34 F CB -0.344 38.767 39.000 0.186 0.000 1.113 34 F HN 0.058 nan 8.300 nan 0.000 0.579 35 S N 0.595 116.328 115.700 0.055 0.000 2.436 35 S HA -0.170 4.302 4.470 0.004 0.000 0.228 35 S C 2.039 176.639 174.600 0.000 0.000 1.014 35 S CA 0.575 58.766 58.200 -0.015 0.000 0.950 35 S CB -0.438 62.746 63.200 -0.026 0.000 0.784 35 S HN 0.545 nan 8.310 nan 0.000 0.504 36 R N 0.352 120.753 120.500 -0.165 0.000 2.115 36 R HA 0.147 4.489 4.340 0.004 0.000 0.226 36 R C 1.438 177.570 176.300 -0.280 0.000 1.100 36 R CA 1.229 57.147 56.100 -0.304 0.000 0.980 36 R CB -0.983 29.001 30.300 -0.527 0.000 0.875 36 R HN 0.427 nan 8.270 nan 0.000 0.445 37 F N 0.911 120.873 119.950 0.020 0.000 2.325 37 F HA 0.288 4.817 4.527 0.004 0.000 0.299 37 F C 1.333 177.122 175.800 -0.018 0.000 1.090 37 F CA 1.035 59.012 58.000 -0.040 0.000 1.392 37 F CB -0.028 38.898 39.000 -0.123 0.000 1.053 37 F HN 0.369 nan 8.300 nan 0.000 0.521 38 G N -0.619 108.350 108.800 0.283 0.000 2.328 38 G HA2 0.286 4.249 3.960 0.004 0.000 0.299 38 G HA3 0.286 4.249 3.960 0.004 0.000 0.299 38 G C -1.622 173.484 174.900 0.344 0.000 1.435 38 G CA -1.156 44.103 45.100 0.265 0.000 0.865 38 G HN 0.141 nan 8.290 nan 0.000 0.601 39 Q N -0.019 119.927 119.800 0.242 0.000 2.297 39 Q HA 0.544 4.887 4.340 0.004 0.000 0.267 39 Q C -0.250 175.842 176.000 0.153 0.000 1.006 39 Q CA -0.174 55.734 55.803 0.175 0.000 0.896 39 Q CB 1.052 29.868 28.738 0.130 0.000 1.186 39 Q HN 0.452 nan 8.270 nan 0.000 0.392 40 I N 4.193 124.779 120.570 0.026 0.000 2.395 40 I HA 0.009 4.181 4.170 0.004 0.000 0.289 40 I C 0.885 177.003 176.117 0.001 0.000 1.023 40 I CA -0.438 60.777 61.300 -0.141 0.000 1.350 40 I CB 0.855 38.658 38.000 -0.329 0.000 1.409 40 I HN 0.775 nan 8.210 nan 0.000 0.507 41 L N 3.621 124.824 121.223 -0.034 0.000 2.049 41 L HA 0.109 4.452 4.340 0.004 0.000 0.203 41 L C 0.430 177.304 176.870 0.006 0.000 1.074 41 L CA 1.253 56.096 54.840 0.005 0.000 0.749 41 L CB -0.087 41.972 42.059 0.001 0.000 0.907 41 L HN 0.648 nan 8.230 nan 0.000 0.439 42 D N -1.697 118.688 120.400 -0.024 0.000 2.654 42 D HA 0.417 5.060 4.640 0.004 0.000 0.231 42 D C -1.383 174.901 176.300 -0.027 0.000 1.239 42 D CA -0.418 53.579 54.000 -0.005 0.000 0.790 42 D CB 2.182 42.981 40.800 -0.002 0.000 1.480 42 D HN -0.134 nan 8.370 nan 0.000 0.442 43 I N 2.438 123.013 120.570 0.008 0.000 2.382 43 I HA 0.303 4.476 4.170 0.004 0.000 0.285 43 I C -0.595 175.549 176.117 0.045 0.000 1.007 43 I CA -0.757 60.546 61.300 0.005 0.000 1.142 43 I CB 1.482 39.489 38.000 0.012 0.000 1.289 43 I HN 0.121 nan 8.210 nan 0.000 0.453 44 L N 7.845 129.118 121.223 0.084 0.000 2.255 44 L HA 0.469 4.812 4.340 0.004 0.000 0.289 44 L C -0.304 176.655 176.870 0.147 0.000 1.046 44 L CA -0.202 54.697 54.840 0.099 0.000 0.816 44 L CB 1.374 43.472 42.059 0.064 0.000 1.197 44 L HN 0.288 nan 8.230 nan 0.000 0.427 45 V N 2.397 122.370 119.914 0.097 0.000 2.540 45 V HA 0.685 4.807 4.120 0.004 0.000 0.302 45 V C -0.276 175.861 176.094 0.072 0.000 1.035 45 V CA -0.457 61.898 62.300 0.091 0.000 0.873 45 V CB 2.054 33.919 31.823 0.070 0.000 0.992 45 V HN 0.709 nan 8.190 nan 0.000 0.428 46 S N 3.103 118.850 115.700 0.078 0.000 2.536 46 S HA 0.625 5.097 4.470 0.004 0.000 0.287 46 S C 0.025 174.653 174.600 0.047 0.000 1.101 46 S CA -0.669 57.565 58.200 0.057 0.000 0.950 46 S CB 1.843 65.081 63.200 0.063 0.000 1.056 46 S HN 0.720 nan 8.310 nan 0.000 0.481 47 R N 1.859 122.377 120.500 0.030 0.000 2.466 47 R HA 0.284 4.627 4.340 0.004 0.000 0.279 47 R C 0.396 176.709 176.300 0.021 0.000 0.976 47 R CA 0.043 56.155 56.100 0.020 0.000 1.081 47 R CB -0.023 30.282 30.300 0.007 0.000 1.215 47 R HN 0.689 nan 8.270 nan 0.000 0.546 48 S N -0.801 114.917 115.700 0.030 0.000 2.600 48 S HA -0.018 4.454 4.470 0.004 0.000 0.265 48 S C 1.240 175.859 174.600 0.032 0.000 1.325 48 S CA -0.666 57.551 58.200 0.028 0.000 1.002 48 S CB 0.917 64.135 63.200 0.031 0.000 0.921 48 S HN 0.222 nan 8.310 nan 0.000 0.554 49 L N 0.871 122.110 121.223 0.027 0.000 2.081 49 L HA -0.071 4.271 4.340 0.004 0.000 0.212 49 L C 2.355 179.248 176.870 0.039 0.000 1.080 49 L CA 1.921 56.778 54.840 0.028 0.000 0.754 49 L CB -0.579 41.493 42.059 0.022 0.000 0.893 49 L HN 0.898 nan 8.230 nan 0.000 0.433 50 K N -1.997 118.431 120.400 0.047 0.000 2.361 50 K HA 0.036 4.358 4.320 0.004 0.000 0.196 50 K C 1.108 177.763 176.600 0.091 0.000 1.039 50 K CA 0.534 56.858 56.287 0.062 0.000 1.001 50 K CB 0.235 32.768 32.500 0.056 0.000 0.795 50 K HN 0.275 nan 8.250 nan 0.000 0.495 51 M N 0.876 120.529 119.600 0.087 0.000 2.300 51 M HA 0.101 4.584 4.480 0.004 0.000 0.313 51 M C -0.150 176.202 176.300 0.087 0.000 0.988 51 M CA -0.006 55.366 55.300 0.119 0.000 1.012 51 M CB 0.580 33.258 32.600 0.130 0.000 1.586 51 M HN -0.001 nan 8.290 nan 0.000 0.562 52 R N 0.330 120.864 120.500 0.057 0.000 2.594 52 R HA 0.462 4.804 4.340 0.004 0.000 0.272 52 R C 0.881 177.194 176.300 0.022 0.000 1.074 52 R CA 0.866 56.985 56.100 0.033 0.000 1.105 52 R CB -0.057 30.255 30.300 0.020 0.000 1.008 52 R HN 0.293 nan 8.270 nan 0.000 0.472 53 G N 0.965 109.769 108.800 0.007 0.000 2.160 53 G HA2 -0.309 3.654 3.960 0.004 0.000 0.251 53 G HA3 -0.309 3.654 3.960 0.004 0.000 0.251 53 G C -0.387 174.484 174.900 -0.049 0.000 1.008 53 G CA 0.531 45.628 45.100 -0.005 0.000 0.724 53 G HN 0.678 nan 8.290 nan 0.000 0.514 54 Q N -1.019 118.742 119.800 -0.064 0.000 2.397 54 Q HA 0.786 5.128 4.340 0.004 0.000 0.275 54 Q C -0.327 175.571 176.000 -0.169 0.000 1.090 54 Q CA -0.218 55.462 55.803 -0.205 0.000 0.809 54 Q CB 2.474 31.123 28.738 -0.147 0.000 1.362 54 Q HN 1.052 nan 8.270 nan 0.000 0.431 55 A N 1.459 124.059 122.820 -0.366 0.000 2.520 55 A HA 0.773 5.096 4.320 0.004 0.000 0.298 55 A C -1.829 175.496 177.584 -0.433 0.000 1.051 55 A CA -0.527 51.376 52.037 -0.223 0.000 0.690 55 A CB 0.959 19.875 19.000 -0.139 0.000 1.281 55 A HN 0.594 nan 8.150 nan 0.000 0.402 56 F N 1.902 121.791 119.950 -0.102 0.000 2.366 56 F HA 0.433 4.961 4.527 0.001 0.000 0.366 56 F C 0.059 175.774 175.800 -0.142 0.000 1.096 56 F CA -0.535 57.416 58.000 -0.081 0.000 1.060 56 F CB 1.972 40.970 39.000 -0.003 0.000 1.282 56 F HN 0.281 nan 8.300 nan 0.000 0.450 57 V N 5.405 125.236 119.914 -0.139 0.000 2.432 57 V HA 0.270 4.392 4.120 0.004 0.000 0.271 57 V C 0.274 176.219 176.094 -0.249 0.000 1.046 57 V CA -0.464 61.646 62.300 -0.316 0.000 0.945 57 V CB 0.962 32.389 31.823 -0.660 0.000 0.992 57 V HN 0.464 nan 8.190 nan 0.000 0.471 58 I N 6.050 126.482 120.570 -0.230 0.000 2.306 58 I HA 0.391 4.564 4.170 0.004 0.000 0.288 58 I C -0.355 175.659 176.117 -0.172 0.000 1.036 58 I CA -0.040 61.208 61.300 -0.087 0.000 1.221 58 I CB 0.527 38.522 38.000 -0.007 0.000 1.385 58 I HN 0.366 nan 8.210 nan 0.000 0.472 59 F N 5.031 125.032 119.950 0.084 0.000 2.377 59 F HA 0.307 4.837 4.527 0.005 0.000 0.328 59 F C 1.578 177.462 175.800 0.140 0.000 1.094 59 F CA -0.358 57.702 58.000 0.100 0.000 1.093 59 F CB 1.073 40.132 39.000 0.099 0.000 1.214 59 F HN 0.412 nan 8.300 nan 0.000 0.518 60 K N 0.158 120.753 120.400 0.324 0.000 2.103 60 K HA -0.022 4.300 4.320 0.004 0.000 0.204 60 K C -0.033 176.760 176.600 0.322 0.000 1.052 60 K CA 1.081 57.503 56.287 0.226 0.000 0.945 60 K CB 0.238 32.831 32.500 0.155 0.000 0.722 60 K HN 0.502 nan 8.250 nan 0.000 0.443 61 E N 0.348 120.733 120.200 0.308 0.000 2.221 61 E HA 0.076 4.429 4.350 0.004 0.000 0.268 61 E C 0.924 177.594 176.600 0.116 0.000 0.933 61 E CA -0.281 56.251 56.400 0.219 0.000 0.809 61 E CB 2.123 31.892 29.700 0.115 0.000 1.190 61 E HN -0.170 nan 8.360 nan 0.000 0.406 62 V N 1.128 121.008 119.914 -0.057 0.000 2.548 62 V HA -0.188 3.934 4.120 0.004 0.000 0.249 62 V C 2.271 178.308 176.094 -0.096 0.000 1.055 62 V CA 1.854 64.054 62.300 -0.166 0.000 1.065 62 V CB -0.331 31.318 31.823 -0.292 0.000 0.681 62 V HN 0.654 nan 8.190 nan 0.000 0.462 63 S N 0.172 115.830 115.700 -0.071 0.000 2.400 63 S HA -0.198 4.274 4.470 0.004 0.000 0.232 63 S C 2.179 176.705 174.600 -0.124 0.000 1.025 63 S CA 2.027 60.187 58.200 -0.067 0.000 0.993 63 S CB -0.246 62.935 63.200 -0.032 0.000 0.808 63 S HN 0.629 nan 8.310 nan 0.000 0.478 64 S N 0.849 116.437 115.700 -0.187 0.000 2.428 64 S HA 0.177 4.650 4.470 0.004 0.000 0.230 64 S C 2.091 176.150 174.600 -0.902 0.000 1.014 64 S CA 0.779 58.732 58.200 -0.412 0.000 0.957 64 S CB -0.348 62.648 63.200 -0.340 0.000 0.784 64 S HN 0.671 nan 8.310 nan 0.000 0.499 65 A N 1.409 123.840 122.820 -0.648 0.000 1.898 65 A HA -0.032 4.291 4.320 0.004 0.000 0.214 65 A C 2.276 179.682 177.584 -0.296 0.000 1.183 65 A CA 1.670 53.426 52.037 -0.470 0.000 0.622 65 A CB -1.119 17.887 19.000 0.011 0.000 0.824 65 A HN 0.447 nan 8.150 nan 0.000 0.444 66 T N 0.917 115.391 114.554 -0.134 0.000 2.777 66 T HA -0.120 4.232 4.350 0.004 0.000 0.266 66 T C 1.798 176.385 174.700 -0.189 0.000 1.040 66 T CA 1.414 63.479 62.100 -0.058 0.000 1.141 66 T CB -0.385 68.506 68.868 0.039 0.000 0.868 66 T HN 0.451 nan 8.240 nan 0.000 0.444 67 N N 1.518 120.080 118.700 -0.230 0.000 2.166 67 N HA 0.004 4.746 4.740 0.004 0.000 0.186 67 N C 2.066 177.203 175.510 -0.622 0.000 1.019 67 N CA 1.263 54.180 53.050 -0.221 0.000 0.856 67 N CB -0.479 38.011 38.487 0.004 0.000 0.993 67 N HN 0.444 nan 8.380 nan 0.000 0.426 68 A N 0.943 123.145 122.820 -1.029 0.000 1.929 68 A HA -0.005 4.318 4.320 0.004 0.000 0.216 68 A C 2.317 179.573 177.584 -0.547 0.000 1.176 68 A CA 0.656 51.889 52.037 -1.341 0.000 0.628 68 A CB -0.645 17.905 19.000 -0.750 0.000 0.816 68 A HN 0.266 nan 8.150 nan 0.000 0.444 69 L N -0.786 120.200 121.223 -0.396 0.000 2.093 69 L HA -0.129 4.214 4.340 0.004 0.000 0.208 69 L C 2.657 179.400 176.870 -0.211 0.000 1.085 69 L CA 1.327 55.988 54.840 -0.298 0.000 0.755 69 L CB -0.208 41.584 42.059 -0.446 0.000 0.904 69 L HN 0.306 nan 8.230 nan 0.000 0.435 70 R N -1.226 119.155 120.500 -0.198 0.000 2.090 70 R HA -0.049 4.294 4.340 0.004 0.000 0.228 70 R C 2.222 178.471 176.300 -0.084 0.000 1.110 70 R CA 1.525 57.558 56.100 -0.111 0.000 0.973 70 R CB -0.165 30.089 30.300 -0.076 0.000 0.869 70 R HN 0.369 nan 8.270 nan 0.000 0.440 71 S N 0.022 115.650 115.700 -0.119 0.000 2.421 71 S HA 0.083 4.556 4.470 0.004 0.000 0.224 71 S C 1.528 176.090 174.600 -0.063 0.000 1.035 71 S CA 0.640 58.817 58.200 -0.038 0.000 0.953 71 S CB 0.282 63.552 63.200 0.117 0.000 0.810 71 S HN 0.134 nan 8.310 nan 0.000 0.497 72 M N 1.149 120.670 119.600 -0.132 0.000 2.428 72 M HA 0.312 4.795 4.480 0.004 0.000 0.239 72 M C 0.375 176.690 176.300 0.025 0.000 1.121 72 M CA 0.043 55.270 55.300 -0.122 0.000 1.019 72 M CB -1.192 31.254 32.600 -0.256 0.000 1.485 72 M HN 0.164 nan 8.290 nan 0.000 0.484 73 Q N 1.062 120.867 119.800 0.008 0.000 2.289 73 Q HA 0.389 4.732 4.340 0.004 0.000 0.273 73 Q C 1.152 177.198 176.000 0.076 0.000 1.029 73 Q CA 1.474 57.294 55.803 0.029 0.000 0.896 73 Q CB 0.224 28.958 28.738 -0.007 0.000 1.182 73 Q HN 0.673 nan 8.270 nan 0.000 0.385 74 G N 3.611 112.462 108.800 0.086 0.000 2.168 74 G HA2 -0.336 3.626 3.960 0.004 0.000 0.263 74 G HA3 -0.336 3.626 3.960 0.004 0.000 0.263 74 G C -0.128 174.842 174.900 0.118 0.000 0.977 74 G CA 0.176 45.325 45.100 0.083 0.000 0.659 74 G HN 0.653 nan 8.290 nan 0.000 0.533 75 F N 2.403 122.360 119.950 0.013 0.000 2.504 75 F HA 0.529 5.058 4.527 0.004 0.000 0.369 75 F C -1.737 174.103 175.800 0.067 0.000 1.082 75 F CA -2.125 55.886 58.000 0.019 0.000 1.216 75 F CB 1.046 40.036 39.000 -0.017 0.000 1.108 75 F HN -0.050 nan 8.300 nan 0.000 0.554 76 P HA 0.067 nan 4.420 nan 0.000 0.276 76 P C -1.326 175.711 177.300 -0.438 0.000 1.264 76 P CA 0.343 63.178 63.100 -0.441 0.000 0.769 76 P CB 0.108 31.561 31.700 -0.411 0.000 0.840 77 F N 5.382 125.205 119.950 -0.211 0.000 2.553 77 F HA 0.347 4.876 4.527 0.003 0.000 0.335 77 F C -0.638 175.184 175.800 0.037 0.000 1.148 77 F CA -0.893 57.063 58.000 -0.073 0.000 0.963 77 F CB 0.613 39.702 39.000 0.148 0.000 1.217 77 F HN 0.246 nan 8.300 nan 0.000 0.441 78 Y N 4.821 124.886 120.300 -0.393 0.000 3.057 78 Y HA -0.266 4.289 4.550 0.008 0.000 0.192 78 Y C 0.767 176.576 175.900 -0.151 0.000 1.448 78 Y CA 1.038 58.953 58.100 -0.308 0.000 1.065 78 Y CB -2.079 36.155 38.460 -0.378 0.000 1.369 78 Y HN 0.791 nan 8.280 nan 0.000 0.460 79 D N -1.944 118.440 120.400 -0.027 0.000 3.070 79 D HA -0.239 4.403 4.640 0.004 0.000 0.220 79 D C 0.057 176.352 176.300 -0.008 0.000 1.176 79 D CA 1.742 55.727 54.000 -0.025 0.000 0.924 79 D CB -0.323 40.472 40.800 -0.008 0.000 1.124 79 D HN 0.579 nan 8.370 nan 0.000 0.411 80 K N 0.044 120.454 120.400 0.017 0.000 2.482 80 K HA 0.359 4.681 4.320 0.004 0.000 0.251 80 K C -2.773 173.859 176.600 0.055 0.000 0.936 80 K CA -1.885 54.425 56.287 0.038 0.000 0.791 80 K CB 2.696 35.235 32.500 0.064 0.000 1.213 80 K HN -0.163 nan 8.250 nan 0.000 0.428 81 P HA 0.085 nan 4.420 nan 0.000 0.271 81 P C -0.549 176.801 177.300 0.084 0.000 1.226 81 P CA -0.011 63.113 63.100 0.040 0.000 0.765 81 P CB 0.560 32.272 31.700 0.019 0.000 0.835 82 M N 3.166 122.842 119.600 0.127 0.000 2.233 82 M HA 0.225 4.707 4.480 0.004 0.000 0.350 82 M C 0.967 177.308 176.300 0.067 0.000 1.176 82 M CA 0.471 55.844 55.300 0.123 0.000 1.150 82 M CB 0.682 33.384 32.600 0.171 0.000 1.530 82 M HN 0.209 nan 8.290 nan 0.000 0.459 83 R N 3.325 123.842 120.500 0.028 0.000 2.388 83 R HA 0.603 4.945 4.340 0.004 0.000 0.314 83 R C -1.706 174.576 176.300 -0.029 0.000 0.959 83 R CA -0.362 55.744 56.100 0.010 0.000 0.851 83 R CB 0.816 31.129 30.300 0.021 0.000 1.168 83 R HN 0.701 nan 8.270 nan 0.000 0.472 84 I N 3.677 124.229 120.570 -0.030 0.000 2.406 84 I HA 0.325 4.497 4.170 0.004 0.000 0.290 84 I C -0.118 175.954 176.117 -0.075 0.000 0.999 84 I CA -0.629 60.625 61.300 -0.076 0.000 1.124 84 I CB 2.055 40.000 38.000 -0.093 0.000 1.289 84 I HN 0.452 nan 8.210 nan 0.000 0.441 85 Q N 3.678 123.461 119.800 -0.028 0.000 2.495 85 Q HA 0.526 4.868 4.340 0.004 0.000 0.283 85 Q C -1.453 174.500 176.000 -0.078 0.000 1.097 85 Q CA -0.981 54.807 55.803 -0.025 0.000 0.836 85 Q CB 2.315 31.119 28.738 0.110 0.000 1.426 85 Q HN 0.369 nan 8.270 nan 0.000 0.459 86 Y N 0.301 120.633 120.300 0.053 0.000 2.314 86 Y HA 0.354 4.907 4.550 0.004 0.000 0.334 86 Y C 0.425 176.380 175.900 0.091 0.000 1.266 86 Y CA -0.404 57.731 58.100 0.058 0.000 1.391 86 Y CB 0.615 39.090 38.460 0.026 0.000 1.306 86 Y HN 0.610 nan 8.280 nan 0.000 0.558 87 A N 1.602 124.611 122.820 0.315 0.000 2.440 87 A HA 0.455 4.778 4.320 0.004 0.000 0.251 87 A C 1.367 179.053 177.584 0.171 0.000 1.089 87 A CA -0.022 52.178 52.037 0.271 0.000 0.779 87 A CB 0.085 19.277 19.000 0.320 0.000 1.022 87 A HN 0.964 nan 8.150 nan 0.000 0.492 88 K N 1.478 121.942 120.400 0.107 0.000 2.057 88 K HA 0.051 4.373 4.320 0.004 0.000 0.207 88 K C 1.031 177.661 176.600 0.050 0.000 1.049 88 K CA 2.183 58.501 56.287 0.050 0.000 0.931 88 K CB -1.006 31.498 32.500 0.007 0.000 0.714 88 K HN 1.374 nan 8.250 nan 0.000 0.440 89 T N -2.150 112.442 114.554 0.062 0.000 2.916 89 T HA 0.488 4.841 4.350 0.004 0.000 0.292 89 T C -1.085 173.656 174.700 0.068 0.000 1.064 89 T CA -0.899 61.230 62.100 0.047 0.000 1.011 89 T CB 1.622 70.502 68.868 0.021 0.000 1.152 89 T HN 0.187 nan 8.240 nan 0.000 0.510 90 D N 1.441 121.876 120.400 0.058 0.000 2.382 90 D HA 0.313 4.956 4.640 0.004 0.000 0.240 90 D C 0.326 176.646 176.300 0.034 0.000 1.146 90 D CA 0.120 54.163 54.000 0.071 0.000 0.897 90 D CB 0.951 41.789 40.800 0.063 0.000 1.197 90 D HN 0.518 nan 8.370 nan 0.000 0.432 91 S N 0.556 116.277 115.700 0.035 0.000 2.617 91 S HA 0.033 4.506 4.470 0.004 0.000 0.269 91 S C 0.770 175.354 174.600 -0.027 0.000 1.292 91 S CA -0.686 57.506 58.200 -0.012 0.000 1.010 91 S CB 0.931 64.132 63.200 0.001 0.000 0.944 91 S HN 0.319 nan 8.310 nan 0.000 0.536 92 D N 0.925 121.298 120.400 -0.044 0.000 2.218 92 D HA -0.049 4.593 4.640 0.004 0.000 0.204 92 D C 1.472 177.751 176.300 -0.035 0.000 0.976 92 D CA 0.616 54.593 54.000 -0.039 0.000 0.853 92 D CB -0.077 40.696 40.800 -0.044 0.000 0.939 92 D HN 0.480 nan 8.370 nan 0.000 0.481 93 I N -0.131 120.418 120.570 -0.036 0.000 2.617 93 I HA -0.147 4.026 4.170 0.004 0.000 0.256 93 I C 1.272 177.357 176.117 -0.054 0.000 1.167 93 I CA 0.619 61.897 61.300 -0.037 0.000 1.469 93 I CB 0.301 38.283 38.000 -0.030 0.000 1.098 93 I HN -0.083 nan 8.210 nan 0.000 0.436 94 I N 0.754 121.286 120.570 -0.064 0.000 2.429 94 I HA -0.021 4.152 4.170 0.004 0.000 0.247 94 I C 2.730 178.799 176.117 -0.080 0.000 1.099 94 I CA 1.324 62.555 61.300 -0.115 0.000 1.422 94 I CB -1.701 36.215 38.000 -0.140 0.000 1.112 94 I HN 0.178 nan 8.210 nan 0.000 0.430 95 A N 1.196 123.991 122.820 -0.041 0.000 1.898 95 A HA -0.045 4.278 4.320 0.004 0.000 0.216 95 A C 1.773 179.342 177.584 -0.025 0.000 1.181 95 A CA 1.836 53.859 52.037 -0.024 0.000 0.620 95 A CB -0.704 18.288 19.000 -0.013 0.000 0.819 95 A HN 0.394 nan 8.150 nan 0.000 0.442 96 K N 0.000 120.383 120.400 -0.028 0.000 2.780 96 K HA 0.000 4.323 4.320 0.004 0.000 0.191 96 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 96 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543