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 2qbg_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.177 55.300 -0.205 0.000 0.988 1 M CB 0.000 32.388 32.600 -0.354 0.000 1.302 2 F N 0.414 120.345 119.950 -0.032 0.000 2.460 2 F HA -0.097 4.430 4.527 -0.000 0.000 0.328 2 F C 0.495 176.276 175.800 -0.032 0.000 1.081 2 F CA 1.252 59.242 58.000 -0.017 0.000 1.136 2 F CB -2.156 36.809 39.000 -0.058 0.000 1.527 2 F HN 0.714 nan 8.300 nan 0.000 0.806 3 T N 0.081 114.729 114.554 0.158 0.000 2.904 3 T HA 0.764 5.114 4.350 0.000 0.000 0.290 3 T C 0.176 174.936 174.700 0.100 0.000 1.018 3 T CA -0.677 61.473 62.100 0.084 0.000 1.075 3 T CB 2.050 70.947 68.868 0.049 0.000 0.986 3 T HN 0.377 nan 8.240 nan 0.000 0.523 4 I N 3.195 123.803 120.570 0.064 0.000 2.560 4 I HA 0.182 4.352 4.170 0.000 0.000 0.278 4 I C -0.223 175.921 176.117 0.044 0.000 1.089 4 I CA -1.052 60.292 61.300 0.073 0.000 1.086 4 I CB 1.149 39.209 38.000 0.101 0.000 1.202 4 I HN 0.737 nan 8.210 nan 0.000 0.471 5 N N 5.873 124.592 118.700 0.032 0.000 2.454 5 N HA 0.250 4.990 4.740 0.000 0.000 0.285 5 N C -0.267 175.242 175.510 -0.002 0.000 1.233 5 N CA -0.054 53.004 53.050 0.014 0.000 1.036 5 N CB 0.821 39.315 38.487 0.011 0.000 1.423 5 N HN 0.512 nan 8.380 nan 0.000 0.495 6 A N 1.555 124.375 122.820 0.000 0.000 2.344 6 A HA 0.781 5.101 4.320 0.000 0.000 0.307 6 A C -0.130 177.445 177.584 -0.016 0.000 1.151 6 A CA -0.679 51.346 52.037 -0.020 0.000 0.842 6 A CB 1.626 20.624 19.000 -0.003 0.000 1.350 6 A HN 0.696 nan 8.150 nan 0.000 0.459 7 E N -0.591 119.593 120.200 -0.026 0.000 2.388 7 E HA 0.418 4.768 4.350 0.000 0.000 0.281 7 E C -1.631 174.960 176.600 -0.016 0.000 1.046 7 E CA -0.837 55.554 56.400 -0.015 0.000 0.825 7 E CB 0.977 30.669 29.700 -0.015 0.000 1.243 7 E HN 0.407 nan 8.360 nan 0.000 0.438 8 V N 2.402 122.313 119.914 -0.005 0.000 2.694 8 V HA 0.053 4.173 4.120 0.000 0.000 0.306 8 V C 0.962 177.054 176.094 -0.004 0.000 1.054 8 V CA 0.194 62.494 62.300 0.000 0.000 1.161 8 V CB -0.062 31.765 31.823 0.007 0.000 0.916 8 V HN 0.537 nan 8.190 nan 0.000 0.490 9 R N 3.422 123.921 120.500 -0.001 0.000 2.582 9 R HA 0.185 4.525 4.340 0.000 0.000 0.271 9 R C 1.242 177.544 176.300 0.004 0.000 1.078 9 R CA -0.530 55.570 56.100 -0.001 0.000 1.127 9 R CB 0.856 31.158 30.300 0.005 0.000 1.038 9 R HN 0.688 nan 8.270 nan 0.000 0.500 10 K N 1.149 121.551 120.400 0.003 0.000 2.186 10 K HA -0.081 4.239 4.320 0.000 0.000 0.202 10 K C -0.199 176.404 176.600 0.006 0.000 1.052 10 K CA 1.239 57.528 56.287 0.004 0.000 0.965 10 K CB 0.444 32.946 32.500 0.003 0.000 0.746 10 K HN 0.573 nan 8.250 nan 0.000 0.457 11 E N -0.885 119.319 120.200 0.008 0.000 2.442 11 E HA 0.203 4.553 4.350 0.000 0.000 0.261 11 E C -1.348 175.260 176.600 0.012 0.000 0.935 11 E CA -0.951 55.455 56.400 0.009 0.000 0.856 11 E CB 1.305 31.009 29.700 0.007 0.000 1.571 11 E HN 0.148 nan 8.360 nan 0.000 0.431 12 Q N -0.648 119.159 119.800 0.012 0.000 2.575 12 Q HA 0.670 5.010 4.340 0.000 0.000 0.290 12 Q C -0.407 175.598 176.000 0.009 0.000 0.963 12 Q CA -0.325 55.487 55.803 0.014 0.000 0.783 12 Q CB 1.594 30.341 28.738 0.015 0.000 1.467 12 Q HN 0.864 nan 8.270 nan 0.000 0.402 13 G N 0.814 109.618 108.800 0.007 0.000 2.592 13 G HA2 -0.186 3.774 3.960 0.000 0.000 0.684 13 G HA3 -0.186 3.774 3.960 0.000 0.000 0.684 13 G C -0.058 174.842 174.900 0.000 0.000 1.291 13 G CA -0.128 44.971 45.100 -0.001 0.000 0.891 13 G HN 0.863 nan 8.290 nan 0.000 0.544 14 K N -0.216 120.181 120.400 -0.005 0.000 2.015 14 K HA -0.129 4.191 4.320 0.000 0.000 0.216 14 K C 2.758 179.360 176.600 0.002 0.000 1.052 14 K CA 2.993 59.278 56.287 -0.004 0.000 0.937 14 K CB -0.960 31.536 32.500 -0.007 0.000 0.719 14 K HN 1.021 nan 8.250 nan 0.000 0.446 15 G N 0.308 109.109 108.800 0.002 0.000 2.679 15 G HA2 -0.367 3.593 3.960 0.000 0.000 0.217 15 G HA3 -0.367 3.593 3.960 0.000 0.000 0.217 15 G C 1.554 176.459 174.900 0.008 0.000 1.267 15 G CA 1.715 46.818 45.100 0.005 0.000 0.799 15 G HN 0.529 nan 8.290 nan 0.000 0.606 16 A N 0.299 123.125 122.820 0.009 0.000 1.869 16 A HA -0.132 4.188 4.320 0.000 0.000 0.218 16 A C 2.723 180.318 177.584 0.018 0.000 1.203 16 A CA 2.938 54.982 52.037 0.012 0.000 0.638 16 A CB -1.122 17.885 19.000 0.012 0.000 0.831 16 A HN 0.427 nan 8.150 nan 0.000 0.450 17 S N -0.760 114.954 115.700 0.023 0.000 2.380 17 S HA -0.290 4.180 4.470 0.000 0.000 0.229 17 S C 2.097 176.718 174.600 0.035 0.000 1.050 17 S CA 2.044 60.266 58.200 0.036 0.000 1.100 17 S CB -0.411 62.810 63.200 0.035 0.000 0.984 17 S HN 0.596 nan 8.310 nan 0.000 0.434 18 R N 0.884 121.398 120.500 0.023 0.000 2.091 18 R HA 0.038 4.378 4.340 0.000 0.000 0.238 18 R C 2.529 178.840 176.300 0.018 0.000 1.136 18 R CA 1.273 57.384 56.100 0.019 0.000 0.959 18 R CB -0.132 30.175 30.300 0.011 0.000 0.856 18 R HN 0.325 nan 8.270 nan 0.000 0.437 19 R N -0.308 120.201 120.500 0.015 0.000 2.096 19 R HA -0.118 4.222 4.340 0.000 0.000 0.235 19 R C 2.275 178.584 176.300 0.015 0.000 1.127 19 R CA 1.257 57.364 56.100 0.013 0.000 0.968 19 R CB -0.399 29.908 30.300 0.010 0.000 0.861 19 R HN 0.220 nan 8.270 nan 0.000 0.440 20 L N 0.682 121.918 121.223 0.021 0.000 2.046 20 L HA -0.184 4.156 4.340 0.000 0.000 0.208 20 L C 2.376 179.267 176.870 0.034 0.000 1.077 20 L CA 1.531 56.386 54.840 0.025 0.000 0.747 20 L CB -0.150 41.927 42.059 0.031 0.000 0.896 20 L HN 0.102 nan 8.230 nan 0.000 0.432 21 R N -0.660 119.865 120.500 0.040 0.000 2.285 21 R HA -0.045 4.295 4.340 0.000 0.000 0.213 21 R C 2.118 178.414 176.300 -0.007 0.000 1.068 21 R CA 0.798 56.914 56.100 0.027 0.000 1.004 21 R CB -0.388 29.927 30.300 0.023 0.000 0.873 21 R HN 0.351 nan 8.270 nan 0.000 0.467 22 A N 1.262 124.084 122.820 0.002 0.000 2.015 22 A HA 0.037 4.357 4.320 0.000 0.000 0.219 22 A C 1.786 179.368 177.584 -0.002 0.000 1.163 22 A CA 1.431 53.466 52.037 -0.004 0.000 0.646 22 A CB 0.042 19.044 19.000 0.002 0.000 0.806 22 A HN 0.295 nan 8.150 nan 0.000 0.448 23 A N -1.293 121.532 122.820 0.008 0.000 2.713 23 A HA 0.496 4.816 4.320 0.000 0.000 0.296 23 A C 0.631 178.235 177.584 0.033 0.000 1.255 23 A CA 0.360 52.406 52.037 0.015 0.000 0.955 23 A CB -0.418 18.591 19.000 0.015 0.000 1.149 23 A HN 0.450 nan 8.150 nan 0.000 0.538 24 N N -0.080 118.635 118.700 0.025 0.000 1.961 24 N HA -0.234 4.506 4.740 0.000 0.000 0.215 24 N C 0.115 175.723 175.510 0.163 0.000 0.579 24 N CA 2.183 55.276 53.050 0.071 0.000 4.210 24 N CB -1.349 37.225 38.487 0.145 0.000 0.734 24 N HN 0.596 nan 8.380 nan 0.000 0.239 25 K N 1.796 122.257 120.400 0.103 0.000 2.321 25 K HA -0.050 4.270 4.320 0.000 0.000 0.266 25 K C -0.425 176.206 176.600 0.053 0.000 1.215 25 K CA 0.583 56.889 56.287 0.031 0.000 1.225 25 K CB -0.936 31.553 32.500 -0.018 0.000 0.827 25 K HN 0.360 nan 8.250 nan 0.000 0.478 26 F N 3.607 123.582 119.950 0.042 0.000 2.399 26 F HA 0.543 5.070 4.527 0.000 0.000 0.334 26 F C -2.190 173.621 175.800 0.018 0.000 1.097 26 F CA -3.347 54.670 58.000 0.029 0.000 1.076 26 F CB 0.348 39.377 39.000 0.050 0.000 1.162 26 F HN 0.322 nan 8.300 nan 0.000 0.495 27 P HA 0.478 nan 4.420 nan 0.000 0.274 27 P C -0.983 176.343 177.300 0.044 0.000 1.260 27 P CA 0.004 63.147 63.100 0.072 0.000 0.793 27 P CB 1.428 33.228 31.700 0.167 0.000 1.048 28 A N -0.386 122.412 122.820 -0.037 0.000 2.415 28 A HA 0.638 4.958 4.320 0.000 0.000 0.294 28 A C -1.738 175.799 177.584 -0.080 0.000 1.019 28 A CA -0.440 51.420 52.037 -0.295 0.000 0.603 28 A CB 0.180 18.927 19.000 -0.422 0.000 1.382 28 A HN 0.449 nan 8.150 nan 0.000 0.483 29 I N -2.216 118.295 120.570 -0.099 0.000 2.913 29 I HA 0.724 4.894 4.170 0.000 0.000 0.302 29 I C -0.886 175.268 176.117 0.062 0.000 1.246 29 I CA -0.724 60.628 61.300 0.087 0.000 1.010 29 I CB 1.777 39.946 38.000 0.281 0.000 1.259 29 I HN 0.499 nan 8.210 nan 0.000 0.434 30 I N 4.467 125.101 120.570 0.108 0.000 2.595 30 I HA 0.367 4.537 4.170 0.000 0.000 0.275 30 I C -1.124 175.030 176.117 0.061 0.000 1.092 30 I CA -0.554 60.777 61.300 0.052 0.000 1.145 30 I CB 0.349 38.405 38.000 0.094 0.000 1.276 30 I HN 0.659 nan 8.210 nan 0.000 0.497 31 Y N 3.348 123.700 120.300 0.087 0.000 2.568 31 Y HA 0.990 5.540 4.550 -0.000 0.000 0.327 31 Y C 0.562 176.496 175.900 0.058 0.000 1.163 31 Y CA -0.887 57.251 58.100 0.064 0.000 1.219 31 Y CB 1.171 39.666 38.460 0.059 0.000 1.308 31 Y HN 0.590 nan 8.280 nan 0.000 0.503 32 G N -0.848 108.098 108.800 0.243 0.000 2.343 32 G HA2 0.433 4.393 3.960 0.000 0.000 0.562 32 G HA3 0.433 4.393 3.960 0.000 0.000 0.562 32 G C 0.028 174.977 174.900 0.083 0.000 1.269 32 G CA -0.116 45.072 45.100 0.147 0.000 1.011 32 G HN 2.242 nan 8.290 nan 0.000 0.498 33 G N -0.240 108.593 108.800 0.054 0.000 2.582 33 G HA2 -0.157 3.803 3.960 0.000 0.000 0.288 33 G HA3 -0.157 3.803 3.960 0.000 0.000 0.288 33 G C 1.090 176.014 174.900 0.040 0.000 1.247 33 G CA 1.867 46.988 45.100 0.036 0.000 0.972 33 G HN 1.715 nan 8.290 nan 0.000 0.557 34 K N 1.113 121.532 120.400 0.032 0.000 2.240 34 K HA 0.219 4.539 4.320 0.000 0.000 0.202 34 K C 1.216 177.837 176.600 0.034 0.000 1.053 34 K CA 0.859 57.164 56.287 0.030 0.000 0.973 34 K CB -0.059 32.454 32.500 0.021 0.000 0.924 34 K HN 0.848 nan 8.250 nan 0.000 0.477 35 E N 2.243 122.463 120.200 0.033 0.000 2.418 35 E HA 0.266 4.616 4.350 0.000 0.000 0.261 35 E C -0.385 176.245 176.600 0.050 0.000 1.070 35 E CA -0.564 55.857 56.400 0.035 0.000 0.931 35 E CB 0.459 30.177 29.700 0.030 0.000 0.954 35 E HN 0.208 nan 8.360 nan 0.000 0.439 36 A N 3.276 126.125 122.820 0.048 0.000 2.406 36 A HA 0.269 4.589 4.320 0.000 0.000 0.243 36 A C -2.006 175.626 177.584 0.080 0.000 1.082 36 A CA -1.194 50.879 52.037 0.059 0.000 0.786 36 A CB -0.454 18.572 19.000 0.044 0.000 1.029 36 A HN 0.550 nan 8.150 nan 0.000 0.495 37 P HA 0.157 nan 4.420 nan 0.000 0.266 37 P C -0.862 176.501 177.300 0.105 0.000 1.186 37 P CA 0.218 63.407 63.100 0.149 0.000 0.767 37 P CB 0.261 32.060 31.700 0.165 0.000 0.820 38 L N 2.849 124.137 121.223 0.108 0.000 2.319 38 L HA 0.613 4.953 4.340 0.000 0.000 0.281 38 L C -0.477 176.438 176.870 0.075 0.000 1.005 38 L CA -0.614 54.271 54.840 0.075 0.000 0.828 38 L CB 0.962 43.057 42.059 0.061 0.000 1.227 38 L HN 0.358 nan 8.230 nan 0.000 0.415 39 A N 7.280 130.135 122.820 0.059 0.000 2.343 39 A HA 0.594 4.914 4.320 0.000 0.000 0.305 39 A C -0.239 177.359 177.584 0.023 0.000 1.308 39 A CA -0.479 51.589 52.037 0.051 0.000 0.949 39 A CB -0.476 18.553 19.000 0.048 0.000 1.148 39 A HN 0.651 nan 8.150 nan 0.000 0.545 40 I N 0.107 120.680 120.570 0.004 0.000 2.797 40 I HA 0.695 4.865 4.170 0.000 0.000 0.307 40 I C -0.356 175.714 176.117 -0.078 0.000 1.033 40 I CA -1.145 60.139 61.300 -0.027 0.000 1.071 40 I CB 1.811 39.801 38.000 -0.016 0.000 1.255 40 I HN 0.732 nan 8.210 nan 0.000 0.445 41 E N 5.251 125.390 120.200 -0.100 0.000 3.303 41 E HA 0.456 4.806 4.350 0.000 0.000 0.215 41 E C -0.597 175.865 176.600 -0.230 0.000 1.181 41 E CA -0.732 55.571 56.400 -0.162 0.000 0.998 41 E CB 0.392 30.038 29.700 -0.090 0.000 1.312 41 E HN 0.666 nan 8.360 nan 0.000 0.412 42 L N -0.967 120.040 121.223 -0.360 0.000 2.467 42 L HA 0.320 4.660 4.340 0.000 0.000 0.270 42 L C 0.665 177.276 176.870 -0.431 0.000 1.205 42 L CA -0.734 53.897 54.840 -0.348 0.000 0.828 42 L CB 0.436 42.301 42.059 -0.324 0.000 1.101 42 L HN 0.346 nan 8.230 nan 0.000 0.479 43 D N -0.379 119.909 120.400 -0.186 0.000 2.382 43 D HA -0.081 4.559 4.640 0.000 0.000 0.240 43 D C 0.382 176.737 176.300 0.092 0.000 1.146 43 D CA 0.042 54.013 54.000 -0.048 0.000 0.897 43 D CB 1.093 41.898 40.800 0.009 0.000 1.197 43 D HN 0.839 nan 8.370 nan 0.000 0.432 44 H N 2.295 121.475 119.070 0.183 0.000 2.268 44 H HA -0.059 4.497 4.556 0.000 0.000 0.313 44 H C 1.306 176.750 175.328 0.193 0.000 1.056 44 H CA 1.721 58.008 56.048 0.399 0.000 1.369 44 H CB -0.208 29.734 29.762 0.300 0.000 1.422 44 H HN 0.444 nan 8.280 nan 0.000 0.520 45 D N 0.112 120.509 120.400 -0.004 0.000 2.200 45 D HA -0.193 4.447 4.640 0.000 0.000 0.192 45 D C 1.981 178.221 176.300 -0.101 0.000 1.008 45 D CA 1.534 55.473 54.000 -0.101 0.000 0.872 45 D CB 0.005 40.819 40.800 0.023 0.000 0.923 45 D HN 0.173 nan 8.370 nan 0.000 0.447 46 K N 0.154 120.539 120.400 -0.024 0.000 1.973 46 K HA -0.083 4.237 4.320 0.000 0.000 0.212 46 K C 2.192 178.772 176.600 -0.034 0.000 1.047 46 K CA 0.566 56.846 56.287 -0.011 0.000 0.937 46 K CB -0.798 31.715 32.500 0.021 0.000 0.721 46 K HN 0.007 nan 8.250 nan 0.000 0.440 47 V N 0.888 120.808 119.914 0.009 0.000 2.407 47 V HA -0.241 3.879 4.120 0.000 0.000 0.248 47 V C 2.254 178.225 176.094 -0.205 0.000 1.055 47 V CA 1.815 64.115 62.300 -0.002 0.000 1.049 47 V CB -0.487 31.497 31.823 0.269 0.000 0.662 47 V HN 0.340 nan 8.190 nan 0.000 0.455 48 M N 1.085 120.519 119.600 -0.277 0.000 2.108 48 M HA -0.174 4.306 4.480 0.000 0.000 0.261 48 M C 1.834 177.955 176.300 -0.299 0.000 1.066 48 M CA 1.856 56.911 55.300 -0.409 0.000 1.107 48 M CB -0.887 31.305 32.600 -0.681 0.000 1.356 48 M HN 0.299 nan 8.290 nan 0.000 0.406 49 N N -0.701 117.868 118.700 -0.219 0.000 2.396 49 N HA -0.053 4.687 4.740 0.000 0.000 0.180 49 N C 1.659 177.077 175.510 -0.153 0.000 1.028 49 N CA 1.315 54.279 53.050 -0.144 0.000 0.893 49 N CB -0.184 38.255 38.487 -0.080 0.000 0.967 49 N HN 0.495 nan 8.380 nan 0.000 0.440 50 M N 0.729 120.189 119.600 -0.234 0.000 2.077 50 M HA -0.200 4.280 4.480 0.000 0.000 0.261 50 M C 2.105 178.025 176.300 -0.633 0.000 1.070 50 M CA 1.470 56.602 55.300 -0.280 0.000 1.125 50 M CB -0.263 32.171 32.600 -0.275 0.000 1.339 50 M HN 0.026 nan 8.290 nan 0.000 0.409 51 Q N 0.738 119.840 119.800 -1.164 0.000 2.443 51 Q HA -0.074 4.266 4.340 0.000 0.000 0.213 51 Q C 1.571 177.389 176.000 -0.303 0.000 0.982 51 Q CA 1.682 56.729 55.803 -1.260 0.000 0.894 51 Q CB -0.848 27.316 28.738 -0.957 0.000 0.947 51 Q HN 0.436 nan 8.270 nan 0.000 0.480 52 A N 1.115 123.814 122.820 -0.201 0.000 1.883 52 A HA -0.148 4.172 4.320 0.000 0.000 0.217 52 A C 1.362 178.982 177.584 0.060 0.000 1.186 52 A CA 1.276 53.291 52.037 -0.037 0.000 0.624 52 A CB -0.413 18.564 19.000 -0.039 0.000 0.822 52 A HN 0.177 nan 8.150 nan 0.000 0.444 53 K N 0.971 121.426 120.400 0.091 0.000 2.378 53 K HA 0.371 4.691 4.320 0.000 0.000 0.288 53 K C 1.176 177.926 176.600 0.250 0.000 1.057 53 K CA 0.442 56.835 56.287 0.177 0.000 0.971 53 K CB 0.647 33.300 32.500 0.255 0.000 0.975 53 K HN 0.250 nan 8.250 nan 0.000 0.475 54 A N 4.869 127.824 122.820 0.226 0.000 2.009 54 A HA -0.203 4.117 4.320 0.000 0.000 0.222 54 A C 1.509 179.281 177.584 0.313 0.000 1.175 54 A CA 1.739 53.938 52.037 0.270 0.000 0.651 54 A CB -0.248 18.850 19.000 0.164 0.000 0.815 54 A HN 0.780 nan 8.150 nan 0.000 0.459 55 E N -1.221 119.144 120.200 0.276 0.000 2.409 55 E HA -0.084 4.266 4.350 0.000 0.000 0.198 55 E C 1.332 178.122 176.600 0.317 0.000 1.024 55 E CA 0.441 57.007 56.400 0.275 0.000 0.861 55 E CB -0.571 29.283 29.700 0.257 0.000 0.788 55 E HN 0.734 nan 8.360 nan 0.000 0.521 56 F N -0.096 119.893 119.950 0.064 0.000 2.126 56 F HA -0.260 4.267 4.527 0.000 0.000 0.299 56 F C 1.135 176.688 175.800 -0.411 0.000 1.096 56 F CA 1.450 59.151 58.000 -0.499 0.000 1.255 56 F CB -0.161 38.386 39.000 -0.755 0.000 0.997 56 F HN 0.065 nan 8.300 nan 0.000 0.479 57 Y N -0.455 119.840 120.300 -0.009 0.000 2.462 57 Y HA 0.153 4.703 4.550 0.000 0.000 0.293 57 Y C 1.914 177.779 175.900 -0.059 0.000 1.195 57 Y CA 0.277 58.336 58.100 -0.068 0.000 1.276 57 Y CB -0.403 38.110 38.460 0.087 0.000 1.082 57 Y HN 0.017 nan 8.280 nan 0.000 0.514 58 S N -1.601 114.145 115.700 0.077 0.000 2.998 58 S HA -0.004 4.466 4.470 0.000 0.000 0.208 58 S C 0.619 175.232 174.600 0.022 0.000 0.876 58 S CA -0.394 57.847 58.200 0.068 0.000 0.836 58 S CB 0.173 63.435 63.200 0.103 0.000 0.817 58 S HN 0.260 nan 8.310 nan 0.000 0.631 59 E N 2.568 122.807 120.200 0.064 0.000 2.422 59 E HA 0.125 4.475 4.350 0.000 0.000 0.260 59 E C -0.440 176.163 176.600 0.005 0.000 1.108 59 E CA 0.012 56.442 56.400 0.051 0.000 0.943 59 E CB 0.628 30.382 29.700 0.089 0.000 0.961 59 E HN 0.027 nan 8.360 nan 0.000 0.443 60 V N 3.716 123.615 119.914 -0.025 0.000 3.032 60 V HA -0.012 4.108 4.120 0.000 0.000 0.307 60 V C 0.662 176.718 176.094 -0.065 0.000 1.097 60 V CA 0.440 62.692 62.300 -0.080 0.000 1.191 60 V CB 0.150 31.930 31.823 -0.072 0.000 0.964 60 V HN 0.460 nan 8.190 nan 0.000 0.494 61 L N 3.063 124.166 121.223 -0.201 0.000 2.333 61 L HA 0.715 5.055 4.340 0.000 0.000 0.269 61 L C 0.018 176.771 176.870 -0.195 0.000 1.010 61 L CA -0.508 54.193 54.840 -0.231 0.000 0.818 61 L CB 2.205 43.902 42.059 -0.603 0.000 1.306 61 L HN 0.784 nan 8.230 nan 0.000 0.430 62 T N -0.452 114.037 114.554 -0.107 0.000 2.864 62 T HA 0.715 5.065 4.350 0.000 0.000 0.299 62 T C -0.748 173.913 174.700 -0.065 0.000 1.011 62 T CA -0.469 61.580 62.100 -0.084 0.000 0.975 62 T CB 0.606 69.454 68.868 -0.035 0.000 0.962 62 T HN 0.229 nan 8.240 nan 0.000 0.448 63 I N 3.592 124.113 120.570 -0.082 0.000 2.362 63 I HA 0.443 4.613 4.170 0.000 0.000 0.289 63 I C -0.243 175.870 176.117 -0.007 0.000 0.994 63 I CA -0.942 60.343 61.300 -0.025 0.000 1.158 63 I CB 1.957 39.958 38.000 0.001 0.000 1.315 63 I HN 0.459 nan 8.210 nan 0.000 0.451 64 V N 7.232 127.149 119.914 0.005 0.000 2.350 64 V HA 0.621 4.741 4.120 0.000 0.000 0.276 64 V C -0.051 176.047 176.094 0.007 0.000 1.028 64 V CA -0.610 61.692 62.300 0.003 0.000 0.860 64 V CB 1.364 33.189 31.823 0.003 0.000 0.990 64 V HN 0.562 nan 8.190 nan 0.000 0.453 65 V N 1.361 121.279 119.914 0.006 0.000 2.876 65 V HA 0.672 4.792 4.120 0.000 0.000 0.312 65 V C 0.542 176.638 176.094 0.004 0.000 1.085 65 V CA -0.135 62.169 62.300 0.006 0.000 0.945 65 V CB 1.761 33.591 31.823 0.011 0.000 1.017 65 V HN 0.871 nan 8.190 nan 0.000 0.428 66 D N 2.078 122.479 120.400 0.003 0.000 2.531 66 D HA -0.260 4.380 4.640 0.000 0.000 0.176 66 D C 1.044 177.345 176.300 0.002 0.000 1.217 66 D CA 3.047 57.049 54.000 0.002 0.000 1.125 66 D CB -1.093 39.710 40.800 0.004 0.000 1.148 66 D HN 2.076 nan 8.370 nan 0.000 0.430 67 G N 0.498 109.299 108.800 0.001 0.000 3.967 67 G HA2 -0.097 3.863 3.960 0.000 0.000 0.210 67 G HA3 -0.097 3.863 3.960 0.000 0.000 0.210 67 G C 0.358 175.258 174.900 -0.001 0.000 1.127 67 G CA 0.844 45.944 45.100 0.000 0.000 0.887 67 G HN 0.788 nan 8.290 nan 0.000 0.367 68 K N 1.128 121.528 120.400 -0.001 0.000 2.583 68 K HA 0.728 5.048 4.320 0.000 0.000 0.266 68 K C -0.112 176.485 176.600 -0.004 0.000 1.037 68 K CA 0.019 56.304 56.287 -0.003 0.000 0.996 68 K CB 0.523 33.022 32.500 -0.003 0.000 1.307 68 K HN 0.378 nan 8.250 nan 0.000 0.502 69 E N 0.271 120.466 120.200 -0.008 0.000 2.366 69 E HA 0.127 4.477 4.350 0.000 0.000 0.278 69 E C 0.042 176.630 176.600 -0.020 0.000 0.923 69 E CA -0.865 55.527 56.400 -0.014 0.000 0.761 69 E CB 1.295 30.984 29.700 -0.018 0.000 1.231 69 E HN 0.693 nan 8.360 nan 0.000 0.443 70 I N -1.099 119.455 120.570 -0.027 0.000 3.708 70 I HA 0.276 4.446 4.170 0.000 0.000 0.302 70 I C -0.050 176.032 176.117 -0.058 0.000 1.255 70 I CA 0.027 61.307 61.300 -0.033 0.000 1.362 70 I CB -0.917 37.068 38.000 -0.024 0.000 1.100 70 I HN 0.644 nan 8.210 nan 0.000 0.434 71 K N 2.311 122.663 120.400 -0.080 0.000 5.760 71 K HA -0.093 4.227 4.320 0.000 0.000 0.466 71 K C -0.292 176.227 176.600 -0.135 0.000 1.122 71 K CA 0.833 57.054 56.287 -0.109 0.000 1.299 71 K CB -1.064 31.390 32.500 -0.077 0.000 1.874 71 K HN 0.565 nan 8.250 nan 0.000 0.355 72 V N -1.299 118.486 119.914 -0.215 0.000 3.156 72 V HA 0.589 4.709 4.120 0.000 0.000 0.311 72 V C 0.036 175.937 176.094 -0.322 0.000 1.208 72 V CA -1.206 60.961 62.300 -0.221 0.000 1.063 72 V CB 2.059 33.771 31.823 -0.186 0.000 1.098 72 V HN 0.417 nan 8.190 nan 0.000 0.452 73 K N 0.591 120.845 120.400 -0.244 0.000 2.109 73 K HA 0.805 5.125 4.320 0.000 0.000 0.243 73 K C -0.307 176.162 176.600 -0.219 0.000 1.006 73 K CA -0.182 55.961 56.287 -0.241 0.000 0.917 73 K CB 1.755 34.181 32.500 -0.125 0.000 1.081 73 K HN 1.078 nan 8.250 nan 0.000 0.468 74 A N 1.545 124.271 122.820 -0.156 0.000 2.274 74 A HA 0.150 4.470 4.320 0.000 0.000 0.309 74 A C 0.351 178.028 177.584 0.154 0.000 1.226 74 A CA -0.427 51.686 52.037 0.126 0.000 0.853 74 A CB 1.140 20.170 19.000 0.050 0.000 1.146 74 A HN 0.657 nan 8.150 nan 0.000 0.518 75 Q N 0.589 120.504 119.800 0.190 0.000 2.080 75 Q HA 0.094 4.434 4.340 0.000 0.000 0.195 75 Q C -0.184 175.925 176.000 0.181 0.000 0.989 75 Q CA 1.094 56.987 55.803 0.150 0.000 0.838 75 Q CB 0.114 28.934 28.738 0.137 0.000 0.915 75 Q HN 0.879 nan 8.270 nan 0.000 0.482 76 D N -1.295 119.219 120.400 0.189 0.000 2.585 76 D HA 0.499 5.139 4.640 0.000 0.000 0.254 76 D C -1.560 174.850 176.300 0.184 0.000 1.067 76 D CA -0.749 53.358 54.000 0.178 0.000 1.090 76 D CB 2.199 43.095 40.800 0.160 0.000 1.408 76 D HN -0.054 nan 8.370 nan 0.000 0.554 77 V N 0.671 120.683 119.914 0.163 0.000 2.817 77 V HA 0.359 4.479 4.120 0.000 0.000 0.303 77 V C -1.822 174.333 176.094 0.102 0.000 1.151 77 V CA -0.456 61.927 62.300 0.139 0.000 0.929 77 V CB 1.877 33.822 31.823 0.204 0.000 1.030 77 V HN 0.516 nan 8.190 nan 0.000 0.427 78 Q N 6.248 126.109 119.800 0.101 0.000 2.569 78 Q HA 0.431 4.771 4.340 0.000 0.000 0.226 78 Q C -0.099 175.906 176.000 0.007 0.000 1.136 78 Q CA -0.491 55.352 55.803 0.067 0.000 0.947 78 Q CB 0.880 29.680 28.738 0.103 0.000 1.218 78 Q HN 0.748 nan 8.270 nan 0.000 0.547 79 R N 0.157 120.655 120.500 -0.002 0.000 2.615 79 R HA 0.229 4.569 4.340 0.000 0.000 0.270 79 R C -0.089 176.208 176.300 -0.005 0.000 1.081 79 R CA -0.731 55.363 56.100 -0.011 0.000 1.154 79 R CB 0.486 30.787 30.300 0.001 0.000 1.063 79 R HN 0.438 nan 8.270 nan 0.000 0.519 80 H N 1.486 120.505 119.070 -0.085 0.000 2.897 80 H HA 0.014 4.570 4.556 0.000 0.000 0.347 80 H C -1.497 173.786 175.328 -0.075 0.000 1.068 80 H CA -0.734 55.247 56.048 -0.111 0.000 1.426 80 H CB 0.944 30.597 29.762 -0.182 0.000 1.410 80 H HN 0.419 nan 8.280 nan 0.000 0.597 81 P HA -0.187 nan 4.420 nan 0.000 0.216 81 P C -0.250 177.213 177.300 0.271 0.000 1.153 81 P CA 2.090 65.206 63.100 0.027 0.000 0.858 81 P CB 0.079 31.791 31.700 0.021 0.000 0.789 82 Y N -5.418 115.059 120.300 0.294 0.000 2.795 82 Y HA 0.491 5.041 4.550 0.000 0.000 0.274 82 Y C -0.030 175.936 175.900 0.110 0.000 1.035 82 Y CA -0.799 57.400 58.100 0.166 0.000 1.252 82 Y CB -0.012 38.510 38.460 0.103 0.000 1.399 82 Y HN -0.349 nan 8.280 nan 0.000 0.579 83 K N 2.746 123.001 120.400 -0.243 0.000 2.206 83 K HA 0.412 4.732 4.320 0.000 0.000 0.264 83 K C -2.866 173.596 176.600 -0.230 0.000 0.967 83 K CA -2.185 53.821 56.287 -0.469 0.000 0.844 83 K CB 1.326 33.143 32.500 -1.138 0.000 1.099 83 K HN -0.179 nan 8.250 nan 0.000 0.441 84 P HA -0.092 nan 4.420 nan 0.000 0.248 84 P C -1.455 175.823 177.300 -0.037 0.000 1.550 84 P CA 0.468 63.535 63.100 -0.055 0.000 1.252 84 P CB -0.253 31.424 31.700 -0.037 0.000 1.869 85 K N 0.732 121.122 120.400 -0.017 0.000 2.660 85 K HA 0.436 4.756 4.320 0.000 0.000 0.285 85 K C -1.493 175.122 176.600 0.025 0.000 0.997 85 K CA -1.060 55.270 56.287 0.072 0.000 0.861 85 K CB 0.736 33.211 32.500 -0.043 0.000 1.469 85 K HN -0.073 nan 8.250 nan 0.000 0.395 86 L N 1.473 122.693 121.223 -0.006 0.000 2.343 86 L HA 0.370 4.710 4.340 0.000 0.000 0.275 86 L C 0.955 177.634 176.870 -0.318 0.000 1.056 86 L CA -0.659 54.020 54.840 -0.268 0.000 0.804 86 L CB 1.318 43.008 42.059 -0.614 0.000 1.203 86 L HN 0.706 nan 8.230 nan 0.000 0.440 87 Q N 0.290 119.981 119.800 -0.182 0.000 2.471 87 Q HA 0.159 4.499 4.340 0.000 0.000 0.241 87 Q C -0.297 175.793 176.000 0.150 0.000 0.886 87 Q CA 0.289 56.078 55.803 -0.023 0.000 0.953 87 Q CB 1.277 30.017 28.738 0.002 0.000 1.108 87 Q HN 0.706 nan 8.270 nan 0.000 0.575 88 H N -0.520 118.548 119.070 -0.003 0.000 3.094 88 H HA 0.467 5.023 4.556 0.000 0.000 0.346 88 H C -1.789 173.575 175.328 0.060 0.000 1.238 88 H CA -0.884 55.236 56.048 0.120 0.000 1.209 88 H CB 1.279 31.085 29.762 0.073 0.000 1.911 88 H HN 0.071 nan 8.280 nan 0.000 0.540 89 I N 0.284 120.524 120.570 -0.549 0.000 2.769 89 I HA 0.549 4.719 4.170 0.000 0.000 0.298 89 I C -1.401 174.341 176.117 -0.626 0.000 1.128 89 I CA -0.703 60.360 61.300 -0.394 0.000 1.031 89 I CB 2.416 40.259 38.000 -0.261 0.000 1.235 89 I HN 0.472 nan 8.210 nan 0.000 0.423 90 D N 4.759 125.008 120.400 -0.252 0.000 2.256 90 D HA 0.552 5.192 4.640 0.000 0.000 0.240 90 D C -1.323 174.940 176.300 -0.061 0.000 1.062 90 D CA 0.294 54.237 54.000 -0.095 0.000 0.832 90 D CB 1.377 42.312 40.800 0.225 0.000 1.135 90 D HN 0.440 nan 8.370 nan 0.000 0.484 91 F N 1.476 121.303 119.950 -0.204 0.000 2.477 91 F HA 0.381 4.908 4.527 -0.000 0.000 0.335 91 F C -0.067 175.453 175.800 -0.468 0.000 1.130 91 F CA -1.299 56.549 58.000 -0.253 0.000 0.948 91 F CB 1.597 40.496 39.000 -0.169 0.000 1.154 91 F HN -0.042 nan 8.300 nan 0.000 0.439 92 V N 5.177 124.975 119.914 -0.193 0.000 2.432 92 V HA 0.259 4.379 4.120 0.000 0.000 0.275 92 V C 0.418 176.423 176.094 -0.150 0.000 1.043 92 V CA -0.823 61.304 62.300 -0.289 0.000 0.925 92 V CB 1.134 32.868 31.823 -0.149 0.000 0.985 92 V HN 0.600 nan 8.190 nan 0.000 0.466 93 R N 4.096 124.525 120.500 -0.118 0.000 2.549 93 R HA 0.250 4.590 4.340 0.000 0.000 0.336 93 R C 0.064 176.333 176.300 -0.051 0.000 0.891 93 R CA 0.481 56.546 56.100 -0.058 0.000 1.102 93 R CB -0.316 29.976 30.300 -0.013 0.000 0.899 93 R HN 0.805 nan 8.270 nan 0.000 0.407 94 A N 0.000 122.780 122.820 -0.067 0.000 2.254 94 A HA 0.000 4.320 4.320 0.000 0.000 0.244 94 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 94 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486