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 1lt6_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 P HA 0.314 nan 4.420 nan 0.000 0.269 2 P C 0.158 177.460 177.300 0.003 0.000 1.215 2 P CA -0.136 62.968 63.100 0.006 0.000 0.780 2 P CB 0.519 32.227 31.700 0.014 0.000 0.898 3 Q N -0.371 119.429 119.800 -0.001 0.000 2.350 3 Q HA 0.110 4.455 4.340 0.009 0.000 0.225 3 Q C 0.390 176.388 176.000 -0.004 0.000 0.878 3 Q CA 0.722 56.523 55.803 -0.002 0.000 0.935 3 Q CB 0.458 29.194 28.738 -0.004 0.000 1.099 3 Q HN 0.680 nan 8.270 nan 0.000 0.527 4 T N -3.294 111.256 114.554 -0.006 0.000 2.841 4 T HA 0.435 4.790 4.350 0.009 0.000 0.296 4 T C 0.727 175.419 174.700 -0.013 0.000 1.166 4 T CA -0.784 61.309 62.100 -0.010 0.000 1.007 4 T CB 1.142 70.002 68.868 -0.013 0.000 1.253 4 T HN -0.009 nan 8.240 nan 0.000 0.511 5 I N 0.660 121.217 120.570 -0.022 0.000 2.252 5 I HA -0.114 4.061 4.170 0.009 0.000 0.245 5 I C 2.685 178.783 176.117 -0.032 0.000 1.102 5 I CA 2.143 63.424 61.300 -0.032 0.000 1.385 5 I CB -0.152 37.820 38.000 -0.048 0.000 1.064 5 I HN 0.982 nan 8.210 nan 0.000 0.414 6 T N -0.411 114.126 114.554 -0.030 0.000 2.720 6 T HA -0.320 4.035 4.350 0.009 0.000 0.268 6 T C 1.848 176.539 174.700 -0.016 0.000 1.037 6 T CA 2.238 64.321 62.100 -0.028 0.000 1.144 6 T CB -0.386 68.465 68.868 -0.027 0.000 0.864 6 T HN 0.583 nan 8.240 nan 0.000 0.444 7 E N -0.217 119.977 120.200 -0.011 0.000 2.051 7 E HA -0.096 4.260 4.350 0.009 0.000 0.192 7 E C 2.309 178.915 176.600 0.010 0.000 0.991 7 E CA 1.229 57.627 56.400 -0.004 0.000 0.799 7 E CB -0.352 29.345 29.700 -0.005 0.000 0.748 7 E HN 0.626 nan 8.360 nan 0.000 0.449 8 L N 0.186 121.422 121.223 0.021 0.000 2.093 8 L HA -0.141 4.205 4.340 0.009 0.000 0.208 8 L C 2.533 179.484 176.870 0.134 0.000 1.085 8 L CA 1.137 56.018 54.840 0.068 0.000 0.755 8 L CB -0.266 41.824 42.059 0.052 0.000 0.904 8 L HN 0.366 nan 8.230 nan 0.000 0.435 9 c N -0.226 118.406 118.600 0.053 0.000 2.422 9 c HA -0.130 4.445 4.570 0.009 0.000 0.279 9 c C 3.292 177.443 174.090 0.101 0.000 1.305 9 c CA 1.206 57.556 56.329 0.035 0.000 1.757 9 c CB -0.893 41.588 42.510 -0.050 0.000 1.962 9 c HN 0.814 nan 8.230 nan 0.000 0.499 10 S N 0.192 115.922 115.700 0.050 0.000 2.474 10 S HA -0.092 4.384 4.470 0.009 0.000 0.235 10 S C 1.326 175.925 174.600 -0.001 0.000 0.997 10 S CA 1.245 59.458 58.200 0.023 0.000 0.949 10 S CB -0.728 62.470 63.200 -0.003 0.000 0.766 10 S HN 0.793 nan 8.310 nan 0.000 0.517 11 E N -0.028 120.151 120.200 -0.036 0.000 2.511 11 E HA 0.091 4.447 4.350 0.009 0.000 0.196 11 E C -0.788 175.494 176.600 -0.530 0.000 1.066 11 E CA 0.254 56.491 56.400 -0.272 0.000 0.871 11 E CB -0.040 29.440 29.700 -0.367 0.000 0.863 11 E HN 0.692 nan 8.360 nan 0.000 0.520 12 Y N -0.450 119.857 120.300 0.012 0.000 2.576 12 Y HA 0.424 4.977 4.550 0.006 0.000 0.346 12 Y C 0.231 176.165 175.900 0.057 0.000 1.018 12 Y CA -1.416 56.718 58.100 0.056 0.000 1.050 12 Y CB 1.144 39.637 38.460 0.056 0.000 1.280 12 Y HN -0.243 nan 8.280 nan 0.000 0.474 13 R N -0.002 120.657 120.500 0.265 0.000 2.596 13 R HA 0.386 4.731 4.340 0.009 0.000 0.267 13 R C -0.147 176.298 176.300 0.241 0.000 1.026 13 R CA -0.959 55.251 56.100 0.184 0.000 1.087 13 R CB -0.051 30.335 30.300 0.145 0.000 1.132 13 R HN 0.786 nan 8.270 nan 0.000 0.531 14 N N -2.015 116.792 118.700 0.179 0.000 2.708 14 N HA -0.227 4.519 4.740 0.009 0.000 0.251 14 N C -0.768 174.879 175.510 0.228 0.000 1.123 14 N CA 1.216 54.387 53.050 0.202 0.000 0.739 14 N CB -0.783 37.844 38.487 0.232 0.000 1.113 14 N HN 0.523 nan 8.380 nan 0.000 0.561 15 T N 0.033 114.670 114.554 0.138 0.000 2.944 15 T HA 0.539 4.894 4.350 0.009 0.000 0.284 15 T C -0.516 174.192 174.700 0.013 0.000 1.010 15 T CA -0.319 61.788 62.100 0.012 0.000 1.025 15 T CB 1.944 70.781 68.868 -0.052 0.000 1.079 15 T HN 0.219 nan 8.240 nan 0.000 0.516 16 Q N 1.689 121.476 119.800 -0.021 0.000 2.468 16 Q HA 0.317 4.662 4.340 0.009 0.000 0.263 16 Q C -1.900 174.076 176.000 -0.039 0.000 0.979 16 Q CA -0.669 55.116 55.803 -0.030 0.000 0.932 16 Q CB 1.228 29.958 28.738 -0.013 0.000 1.462 16 Q HN 0.426 nan 8.270 nan 0.000 0.403 17 I N 3.523 124.041 120.570 -0.087 0.000 2.395 17 I HA 0.273 4.449 4.170 0.009 0.000 0.289 17 I C -0.782 175.272 176.117 -0.105 0.000 1.023 17 I CA -0.094 61.163 61.300 -0.071 0.000 1.350 17 I CB 0.508 38.463 38.000 -0.075 0.000 1.409 17 I HN 0.635 nan 8.210 nan 0.000 0.507 18 Y N 3.174 123.402 120.300 -0.120 0.000 2.328 18 Y HA 0.187 4.742 4.550 0.009 0.000 0.336 18 Y C 0.810 176.627 175.900 -0.139 0.000 0.960 18 Y CA -0.498 57.537 58.100 -0.107 0.000 1.134 18 Y CB 1.855 40.241 38.460 -0.124 0.000 1.166 18 Y HN 0.449 nan 8.280 nan 0.000 0.464 19 T N 5.562 120.131 114.554 0.024 0.000 2.891 19 T HA 0.263 4.618 4.350 0.009 0.000 0.315 19 T C 1.138 175.816 174.700 -0.037 0.000 1.054 19 T CA -0.505 61.580 62.100 -0.024 0.000 0.958 19 T CB -0.249 68.600 68.868 -0.032 0.000 1.008 19 T HN 0.545 nan 8.240 nan 0.000 0.521 20 I N 3.869 124.375 120.570 -0.107 0.000 2.162 20 I HA 0.031 4.206 4.170 0.009 0.000 0.238 20 I C 1.515 177.568 176.117 -0.106 0.000 1.076 20 I CA 0.633 61.812 61.300 -0.202 0.000 1.353 20 I CB -1.514 36.247 38.000 -0.398 0.000 1.063 20 I HN 0.714 nan 8.210 nan 0.000 0.408 21 N N 2.296 120.958 118.700 -0.063 0.000 2.671 21 N HA -0.217 4.529 4.740 0.009 0.000 0.261 21 N C -0.785 174.733 175.510 0.014 0.000 1.053 21 N CA 1.016 54.057 53.050 -0.016 0.000 0.732 21 N CB -0.785 37.696 38.487 -0.010 0.000 0.887 21 N HN 0.657 nan 8.380 nan 0.000 0.546 22 D N -1.220 119.208 120.400 0.046 0.000 2.912 22 D HA 0.224 4.870 4.640 0.009 0.000 0.263 22 D C -0.850 175.584 176.300 0.223 0.000 1.152 22 D CA -0.445 53.627 54.000 0.120 0.000 0.728 22 D CB 0.560 41.447 40.800 0.144 0.000 1.337 22 D HN 0.403 nan 8.370 nan 0.000 0.435 23 K N 0.977 121.501 120.400 0.206 0.000 2.117 23 K HA 0.635 4.961 4.320 0.009 0.000 0.240 23 K C 0.156 176.918 176.600 0.271 0.000 1.031 23 K CA -0.695 55.714 56.287 0.204 0.000 0.909 23 K CB 0.732 33.276 32.500 0.073 0.000 1.097 23 K HN 0.387 nan 8.250 nan 0.000 0.492 24 I N 1.570 122.211 120.570 0.118 0.000 2.638 24 I HA -0.021 4.155 4.170 0.009 0.000 0.286 24 I C 1.094 177.206 176.117 -0.009 0.000 1.088 24 I CA -0.404 60.797 61.300 -0.165 0.000 1.397 24 I CB 0.808 38.805 38.000 -0.005 0.000 1.414 24 I HN 0.660 nan 8.210 nan 0.000 0.566 25 L N 4.581 125.731 121.223 -0.122 0.000 2.189 25 L HA 0.143 4.488 4.340 0.009 0.000 0.199 25 L C 0.928 177.882 176.870 0.140 0.000 1.074 25 L CA 1.060 55.923 54.840 0.038 0.000 0.783 25 L CB 0.120 42.179 42.059 -0.000 0.000 0.955 25 L HN 0.775 nan 8.230 nan 0.000 0.460 26 S N -2.065 113.623 115.700 -0.020 0.000 2.599 26 S HA 0.500 4.975 4.470 0.009 0.000 0.287 26 S C -1.275 173.162 174.600 -0.273 0.000 1.105 26 S CA -0.545 57.588 58.200 -0.111 0.000 0.899 26 S CB 1.538 64.678 63.200 -0.100 0.000 1.100 26 S HN 0.194 nan 8.310 nan 0.000 0.482 27 Y N 0.926 120.872 120.300 -0.591 0.000 2.346 27 Y HA 0.597 5.152 4.550 0.007 0.000 0.332 27 Y C -1.058 174.643 175.900 -0.331 0.000 0.985 27 Y CA -0.184 57.594 58.100 -0.538 0.000 1.112 27 Y CB 1.955 39.865 38.460 -0.916 0.000 1.170 27 Y HN 0.868 nan 8.280 nan 0.000 0.447 28 T N 6.226 120.404 114.554 -0.627 0.000 2.824 28 T HA 0.336 4.691 4.350 0.009 0.000 0.282 28 T C -1.305 173.080 174.700 -0.524 0.000 0.993 28 T CA -0.769 61.101 62.100 -0.385 0.000 0.967 28 T CB 1.479 70.204 68.868 -0.239 0.000 0.960 28 T HN 0.673 nan 8.240 nan 0.000 0.441 29 E N 1.601 121.654 120.200 -0.245 0.000 2.210 29 E HA 0.567 4.923 4.350 0.009 0.000 0.266 29 E C -1.264 175.301 176.600 -0.058 0.000 0.883 29 E CA -0.564 55.756 56.400 -0.132 0.000 0.761 29 E CB 1.434 31.204 29.700 0.117 0.000 1.156 29 E HN 0.536 nan 8.360 nan 0.000 0.412 30 S N 3.857 119.525 115.700 -0.054 0.000 2.521 30 S HA 0.400 4.876 4.470 0.009 0.000 0.295 30 S C -0.052 174.538 174.600 -0.016 0.000 1.098 30 S CA -0.669 57.511 58.200 -0.034 0.000 0.999 30 S CB 0.890 64.063 63.200 -0.044 0.000 1.034 30 S HN 0.666 nan 8.310 nan 0.000 0.483 31 M N 3.712 123.307 119.600 -0.008 0.000 2.496 31 M HA 0.626 5.112 4.480 0.009 0.000 0.330 31 M C 0.171 176.468 176.300 -0.005 0.000 1.133 31 M CA -0.577 54.721 55.300 -0.003 0.000 0.964 31 M CB 0.477 33.079 32.600 0.004 0.000 1.401 31 M HN 0.467 nan 8.290 nan 0.000 0.520 32 A N 1.552 124.366 122.820 -0.009 0.000 2.409 32 A HA 0.629 4.954 4.320 0.009 0.000 0.262 32 A C 0.880 178.459 177.584 -0.008 0.000 1.113 32 A CA -0.048 51.983 52.037 -0.009 0.000 0.790 32 A CB -0.240 18.753 19.000 -0.012 0.000 1.046 32 A HN 0.656 nan 8.150 nan 0.000 0.496 33 G N 1.584 110.381 108.800 -0.006 0.000 2.138 33 G HA2 0.295 4.261 3.960 0.009 0.000 0.244 33 G HA3 0.295 4.261 3.960 0.009 0.000 0.244 33 G C 0.549 175.445 174.900 -0.006 0.000 1.166 33 G CA 0.360 45.457 45.100 -0.005 0.000 0.902 33 G HN 0.960 nan 8.290 nan 0.000 0.460 34 K N 0.298 120.696 120.400 -0.004 0.000 3.547 34 K HA -0.142 4.183 4.320 0.009 0.000 0.309 34 K C 0.939 177.534 176.600 -0.007 0.000 1.324 34 K CA 1.359 57.643 56.287 -0.005 0.000 0.988 34 K CB -0.955 31.541 32.500 -0.007 0.000 1.261 34 K HN 0.652 nan 8.250 nan 0.000 0.444 35 R N 0.565 121.060 120.500 -0.009 0.000 2.661 35 R HA 0.130 4.476 4.340 0.009 0.000 0.429 35 R C -0.782 175.509 176.300 -0.015 0.000 1.044 35 R CA -0.292 55.800 56.100 -0.014 0.000 1.065 35 R CB 0.525 30.814 30.300 -0.019 0.000 1.377 35 R HN 0.101 nan 8.270 nan 0.000 0.600 36 E N 2.618 122.813 120.200 -0.008 0.000 1.932 36 E HA 0.203 4.559 4.350 0.009 0.000 0.275 36 E C 0.627 177.222 176.600 -0.010 0.000 1.159 36 E CA 0.218 56.614 56.400 -0.007 0.000 0.905 36 E CB 0.387 30.087 29.700 -0.000 0.000 1.059 36 E HN 0.267 nan 8.360 nan 0.000 0.400 37 M N -0.038 119.547 119.600 -0.025 0.000 2.880 37 M HA 0.618 5.104 4.480 0.009 0.000 0.269 37 M C -1.481 174.772 176.300 -0.079 0.000 1.248 37 M CA -1.324 53.956 55.300 -0.033 0.000 0.821 37 M CB 1.750 34.335 32.600 -0.026 0.000 1.650 37 M HN 0.109 nan 8.290 nan 0.000 0.479 38 V N 1.568 121.422 119.914 -0.101 0.000 2.656 38 V HA 0.792 4.917 4.120 0.009 0.000 0.307 38 V C -1.621 174.357 176.094 -0.194 0.000 1.051 38 V CA -0.515 61.650 62.300 -0.225 0.000 0.893 38 V CB 2.073 33.737 31.823 -0.264 0.000 0.999 38 V HN 0.866 nan 8.190 nan 0.000 0.426 39 I N 6.982 127.385 120.570 -0.279 0.000 2.545 39 I HA 0.612 4.787 4.170 0.009 0.000 0.292 39 I C -0.521 175.453 176.117 -0.240 0.000 1.040 39 I CA -0.773 60.416 61.300 -0.186 0.000 1.068 39 I CB 2.018 39.926 38.000 -0.154 0.000 1.251 39 I HN 0.783 nan 8.210 nan 0.000 0.424 40 I N 2.146 122.640 120.570 -0.127 0.000 2.730 40 I HA 0.803 4.979 4.170 0.009 0.000 0.298 40 I C -0.377 175.655 176.117 -0.142 0.000 1.089 40 I CA -0.351 60.851 61.300 -0.164 0.000 1.041 40 I CB 2.398 40.334 38.000 -0.108 0.000 1.235 40 I HN 0.579 nan 8.210 nan 0.000 0.423 41 T N 0.643 115.043 114.554 -0.258 0.000 2.916 41 T HA 0.765 5.120 4.350 0.009 0.000 0.292 41 T C -0.905 173.583 174.700 -0.354 0.000 1.064 41 T CA -0.569 61.427 62.100 -0.174 0.000 1.011 41 T CB 1.804 70.610 68.868 -0.103 0.000 1.152 41 T HN 0.482 nan 8.240 nan 0.000 0.510 42 F N -0.042 119.934 119.950 0.043 0.000 2.631 42 F HA 0.598 5.129 4.527 0.008 0.000 0.328 42 F C 1.649 177.477 175.800 0.047 0.000 1.067 42 F CA -1.393 56.652 58.000 0.075 0.000 0.969 42 F CB 2.101 41.167 39.000 0.110 0.000 1.332 42 F HN 0.695 nan 8.300 nan 0.000 0.490 43 K N 0.256 120.812 120.400 0.260 0.000 2.152 43 K HA -0.155 4.170 4.320 0.009 0.000 0.206 43 K C 1.643 178.322 176.600 0.131 0.000 1.048 43 K CA 1.950 58.328 56.287 0.151 0.000 0.933 43 K CB -0.211 32.365 32.500 0.128 0.000 0.721 43 K HN 0.711 nan 8.250 nan 0.000 0.447 44 S N -0.940 114.856 115.700 0.160 0.000 2.595 44 S HA 0.025 4.501 4.470 0.009 0.000 0.235 44 S C 1.339 175.993 174.600 0.090 0.000 0.974 44 S CA 0.829 59.095 58.200 0.111 0.000 0.942 44 S CB -0.162 63.101 63.200 0.104 0.000 0.766 44 S HN 0.585 nan 8.310 nan 0.000 0.536 45 G N 0.487 109.343 108.800 0.094 0.000 2.176 45 G HA2 -0.199 3.766 3.960 0.009 0.000 0.232 45 G HA3 -0.199 3.766 3.960 0.009 0.000 0.232 45 G C -0.211 174.689 174.900 0.000 0.000 0.986 45 G CA -0.006 45.120 45.100 0.042 0.000 0.643 45 G HN 0.558 nan 8.290 nan 0.000 0.522 46 E N 0.792 121.006 120.200 0.024 0.000 2.373 46 E HA 0.541 4.897 4.350 0.009 0.000 0.263 46 E C -0.300 176.138 176.600 -0.270 0.000 1.073 46 E CA 0.342 56.640 56.400 -0.169 0.000 0.894 46 E CB 1.213 30.840 29.700 -0.121 0.000 1.008 46 E HN 0.168 nan 8.360 nan 0.000 0.420 47 T N 2.296 116.437 114.554 -0.689 0.000 2.991 47 T HA 0.543 4.899 4.350 0.009 0.000 0.303 47 T C -0.958 173.200 174.700 -0.903 0.000 1.015 47 T CA -0.554 61.219 62.100 -0.545 0.000 1.007 47 T CB 0.329 69.027 68.868 -0.282 0.000 1.034 47 T HN 0.216 nan 8.240 nan 0.000 0.446 48 F N 1.606 121.559 119.950 0.006 0.000 2.620 48 F HA 0.682 5.215 4.527 0.010 0.000 0.320 48 F C 0.165 175.959 175.800 -0.010 0.000 1.069 48 F CA -1.073 56.926 58.000 -0.001 0.000 0.953 48 F CB 1.955 40.969 39.000 0.024 0.000 1.322 48 F HN 0.502 nan 8.300 nan 0.000 0.479 49 Q N -0.295 119.631 119.800 0.210 0.000 2.484 49 Q HA 0.835 5.181 4.340 0.009 0.000 0.285 49 Q C -2.138 173.937 176.000 0.124 0.000 1.097 49 Q CA -1.138 54.726 55.803 0.102 0.000 0.802 49 Q CB 2.616 31.386 28.738 0.054 0.000 1.444 49 Q HN 0.430 nan 8.270 nan 0.000 0.429 50 V N 2.111 122.069 119.914 0.074 0.000 2.313 50 V HA 0.203 4.328 4.120 0.009 0.000 0.278 50 V C -0.296 175.840 176.094 0.071 0.000 1.017 50 V CA -0.553 61.799 62.300 0.087 0.000 0.823 50 V CB 1.060 32.915 31.823 0.055 0.000 1.010 50 V HN 0.763 nan 8.190 nan 0.000 0.443 51 E N 2.605 122.870 120.200 0.109 0.000 2.459 51 E HA 0.096 4.452 4.350 0.009 0.000 0.264 51 E C -0.255 176.409 176.600 0.107 0.000 1.055 51 E CA -0.200 56.262 56.400 0.103 0.000 0.957 51 E CB 0.899 30.675 29.700 0.127 0.000 0.952 51 E HN 0.427 nan 8.360 nan 0.000 0.448 52 V N 4.107 124.067 119.914 0.076 0.000 2.655 52 V HA 0.039 4.165 4.120 0.009 0.000 0.300 52 V C -1.972 174.207 176.094 0.140 0.000 1.044 52 V CA -1.245 61.094 62.300 0.065 0.000 1.095 52 V CB 0.487 32.328 31.823 0.029 0.000 0.952 52 V HN 0.595 nan 8.190 nan 0.000 0.485 53 P HA 0.324 nan 4.420 nan 0.000 0.265 53 P C 0.204 177.607 177.300 0.172 0.000 1.193 53 P CA 0.651 63.856 63.100 0.174 0.000 0.765 53 P CB 0.608 32.335 31.700 0.045 0.000 0.823 54 G N 0.253 109.205 108.800 0.253 0.000 2.706 54 G HA2 0.338 4.304 3.960 0.009 0.000 0.307 54 G HA3 0.338 4.304 3.960 0.009 0.000 0.307 54 G C 0.278 175.181 174.900 0.005 0.000 1.307 54 G CA -0.310 44.819 45.100 0.047 0.000 0.790 54 G HN 0.312 nan 8.290 nan 0.000 0.503 55 S N -0.403 115.266 115.700 -0.051 0.000 2.660 55 S HA -0.038 4.438 4.470 0.009 0.000 0.223 55 S C 1.534 176.070 174.600 -0.107 0.000 0.963 55 S CA 1.141 59.311 58.200 -0.051 0.000 0.932 55 S CB 0.072 63.248 63.200 -0.040 0.000 0.775 55 S HN 0.684 nan 8.310 nan 0.000 0.531 56 Q N 0.728 120.389 119.800 -0.231 0.000 2.392 56 Q HA 0.137 4.482 4.340 0.009 0.000 0.203 56 Q C -0.516 175.269 176.000 -0.359 0.000 0.917 56 Q CA 0.381 55.979 55.803 -0.343 0.000 0.939 56 Q CB -0.427 28.009 28.738 -0.503 0.000 1.063 56 Q HN 0.762 nan 8.270 nan 0.000 0.516 57 H N 1.119 120.136 119.070 -0.089 0.000 2.524 57 H HA 0.513 5.076 4.556 0.012 0.000 0.353 57 H C -0.087 175.226 175.328 -0.025 0.000 1.136 57 H CA -1.031 54.978 56.048 -0.065 0.000 1.193 57 H CB 1.787 31.518 29.762 -0.051 0.000 1.558 57 H HN 0.207 nan 8.280 nan 0.000 0.515 58 I N -0.895 119.753 120.570 0.129 0.000 2.612 58 I HA 0.184 4.359 4.170 0.009 0.000 0.295 58 I C 0.777 176.936 176.117 0.070 0.000 1.011 58 I CA -0.556 60.793 61.300 0.081 0.000 1.326 58 I CB 1.195 39.239 38.000 0.075 0.000 1.427 58 I HN 0.613 nan 8.210 nan 0.000 0.537 59 D N 2.489 122.919 120.400 0.049 0.000 2.170 59 D HA -0.236 4.409 4.640 0.009 0.000 0.193 59 D C 2.200 178.517 176.300 0.028 0.000 1.004 59 D CA 2.410 56.431 54.000 0.034 0.000 0.860 59 D CB 0.138 40.954 40.800 0.027 0.000 0.931 59 D HN 0.857 nan 8.370 nan 0.000 0.448 60 S N 0.331 116.053 115.700 0.037 0.000 2.419 60 S HA -0.199 4.277 4.470 0.009 0.000 0.235 60 S C 1.776 176.393 174.600 0.027 0.000 1.019 60 S CA 0.821 59.042 58.200 0.035 0.000 0.982 60 S CB -0.343 62.885 63.200 0.047 0.000 0.789 60 S HN 0.358 nan 8.310 nan 0.000 0.490 61 Q N 0.822 120.638 119.800 0.027 0.000 2.378 61 Q HA 0.112 4.457 4.340 0.009 0.000 0.205 61 Q C 1.966 177.927 176.000 -0.064 0.000 0.954 61 Q CA 0.580 56.380 55.803 -0.006 0.000 0.901 61 Q CB -0.128 28.610 28.738 -0.000 0.000 0.981 61 Q HN 0.617 nan 8.270 nan 0.000 0.483 62 K N 0.668 121.040 120.400 -0.048 0.000 2.063 62 K HA -0.152 4.174 4.320 0.009 0.000 0.208 62 K C 2.075 178.649 176.600 -0.045 0.000 1.048 62 K CA 0.879 57.129 56.287 -0.061 0.000 0.928 62 K CB 0.028 32.511 32.500 -0.029 0.000 0.713 62 K HN -0.063 nan 8.250 nan 0.000 0.442 63 K N 0.889 121.276 120.400 -0.022 0.000 2.025 63 K HA -0.060 4.266 4.320 0.009 0.000 0.207 63 K C 2.084 178.676 176.600 -0.013 0.000 1.049 63 K CA 1.431 57.711 56.287 -0.012 0.000 0.933 63 K CB -0.230 32.269 32.500 -0.001 0.000 0.714 63 K HN 0.136 nan 8.250 nan 0.000 0.438 64 A N 1.393 124.205 122.820 -0.013 0.000 1.978 64 A HA -0.139 4.186 4.320 0.009 0.000 0.220 64 A C 2.264 179.838 177.584 -0.017 0.000 1.170 64 A CA 1.260 53.293 52.037 -0.007 0.000 0.636 64 A CB -0.499 18.505 19.000 0.006 0.000 0.810 64 A HN 0.295 nan 8.150 nan 0.000 0.448 65 I N -0.310 120.228 120.570 -0.052 0.000 2.127 65 I HA -0.240 3.935 4.170 0.009 0.000 0.241 65 I C 2.459 178.561 176.117 -0.026 0.000 1.075 65 I CA 1.443 62.703 61.300 -0.067 0.000 1.334 65 I CB -0.450 37.459 38.000 -0.152 0.000 1.040 65 I HN 0.305 nan 8.210 nan 0.000 0.405 66 E N 0.537 120.724 120.200 -0.021 0.000 2.118 66 E HA -0.261 4.094 4.350 0.009 0.000 0.195 66 E C 2.109 178.716 176.600 0.013 0.000 0.992 66 E CA 1.104 57.504 56.400 -0.001 0.000 0.804 66 E CB -0.496 29.203 29.700 -0.001 0.000 0.741 66 E HN 0.446 nan 8.360 nan 0.000 0.458 67 R N 0.102 120.608 120.500 0.009 0.000 2.081 67 R HA -0.135 4.211 4.340 0.009 0.000 0.235 67 R C 2.304 178.620 176.300 0.026 0.000 1.131 67 R CA 1.593 57.703 56.100 0.016 0.000 0.960 67 R CB -0.191 30.116 30.300 0.012 0.000 0.856 67 R HN 0.061 nan 8.270 nan 0.000 0.436 68 M N 1.267 120.882 119.600 0.025 0.000 2.108 68 M HA -0.146 4.339 4.480 0.009 0.000 0.261 68 M C 1.603 177.938 176.300 0.058 0.000 1.066 68 M CA 1.851 57.174 55.300 0.037 0.000 1.107 68 M CB -0.068 32.553 32.600 0.036 0.000 1.356 68 M HN 0.025 nan 8.290 nan 0.000 0.406 69 K N -0.236 120.198 120.400 0.057 0.000 2.057 69 K HA -0.154 4.171 4.320 0.009 0.000 0.207 69 K C 1.669 178.332 176.600 0.105 0.000 1.049 69 K CA 1.587 57.927 56.287 0.089 0.000 0.931 69 K CB -0.353 32.189 32.500 0.070 0.000 0.714 69 K HN 0.358 nan 8.250 nan 0.000 0.440 70 D N 0.102 120.541 120.400 0.065 0.000 2.097 70 D HA -0.119 4.527 4.640 0.009 0.000 0.195 70 D C 1.896 178.227 176.300 0.051 0.000 0.989 70 D CA 1.375 55.404 54.000 0.049 0.000 0.827 70 D CB -0.482 40.336 40.800 0.029 0.000 0.966 70 D HN 0.132 nan 8.370 nan 0.000 0.456 71 T N 1.316 115.901 114.554 0.053 0.000 2.720 71 T HA -0.084 4.272 4.350 0.009 0.000 0.268 71 T C 2.188 176.936 174.700 0.079 0.000 1.037 71 T CA 0.614 62.745 62.100 0.053 0.000 1.144 71 T CB -0.280 68.615 68.868 0.045 0.000 0.864 71 T HN 0.133 nan 8.240 nan 0.000 0.444 72 L N 0.508 121.801 121.223 0.117 0.000 2.093 72 L HA -0.059 4.287 4.340 0.009 0.000 0.208 72 L C 2.910 179.908 176.870 0.212 0.000 1.085 72 L CA 1.175 56.123 54.840 0.180 0.000 0.755 72 L CB -0.565 41.618 42.059 0.207 0.000 0.904 72 L HN 0.206 nan 8.230 nan 0.000 0.435 73 R N 0.840 121.426 120.500 0.143 0.000 2.075 73 R HA -0.218 4.127 4.340 0.009 0.000 0.230 73 R C 2.340 178.602 176.300 -0.063 0.000 1.140 73 R CA 1.960 57.988 56.100 -0.119 0.000 0.928 73 R CB -0.473 29.749 30.300 -0.129 0.000 0.834 73 R HN 0.170 nan 8.270 nan 0.000 0.429 74 I N 1.455 122.015 120.570 -0.016 0.000 2.264 74 I HA -0.219 3.957 4.170 0.009 0.000 0.248 74 I C 1.809 177.931 176.117 0.008 0.000 1.111 74 I CA 1.789 63.083 61.300 -0.010 0.000 1.382 74 I CB -0.432 37.565 38.000 -0.004 0.000 1.060 74 I HN 0.249 nan 8.210 nan 0.000 0.418 75 T N -0.487 114.094 114.554 0.045 0.000 2.746 75 T HA -0.248 4.107 4.350 0.009 0.000 0.267 75 T C 1.737 176.467 174.700 0.049 0.000 1.039 75 T CA 1.973 64.106 62.100 0.054 0.000 1.142 75 T CB -0.580 68.343 68.868 0.091 0.000 0.866 75 T HN 0.512 nan 8.240 nan 0.000 0.444 76 Y N 1.466 121.757 120.300 -0.015 0.000 2.145 76 Y HA -0.088 4.467 4.550 0.008 0.000 0.286 76 Y C 1.973 177.839 175.900 -0.057 0.000 1.145 76 Y CA 0.884 58.967 58.100 -0.028 0.000 1.148 76 Y CB -0.486 37.951 38.460 -0.037 0.000 0.981 76 Y HN 0.006 nan 8.280 nan 0.000 0.507 77 L N 0.217 121.394 121.223 -0.078 0.000 2.042 77 L HA -0.200 4.145 4.340 0.009 0.000 0.210 77 L C 2.538 179.310 176.870 -0.164 0.000 1.076 77 L CA 2.590 57.350 54.840 -0.134 0.000 0.749 77 L CB -1.877 40.151 42.059 -0.051 0.000 0.893 77 L HN 0.535 nan 8.230 nan 0.000 0.432 78 T N -4.289 110.199 114.554 -0.110 0.000 3.148 78 T HA 0.032 4.388 4.350 0.009 0.000 0.253 78 T C 0.779 175.418 174.700 -0.102 0.000 1.134 78 T CA 0.215 62.263 62.100 -0.087 0.000 1.051 78 T CB -0.236 68.604 68.868 -0.046 0.000 0.959 78 T HN 0.422 nan 8.240 nan 0.000 0.525 79 E N 0.429 120.533 120.200 -0.160 0.000 2.791 79 E HA -0.153 4.203 4.350 0.009 0.000 0.271 79 E C -0.552 176.015 176.600 -0.055 0.000 1.044 79 E CA 0.452 56.768 56.400 -0.140 0.000 0.814 79 E CB -2.198 27.428 29.700 -0.123 0.000 1.400 79 E HN 0.520 nan 8.360 nan 0.000 0.423 80 T N 1.331 115.867 114.554 -0.030 0.000 2.940 80 T HA 0.150 4.506 4.350 0.009 0.000 0.309 80 T C 0.248 174.973 174.700 0.041 0.000 1.056 80 T CA 0.028 62.132 62.100 0.007 0.000 1.137 80 T CB 0.499 69.377 68.868 0.016 0.000 0.976 80 T HN 0.056 nan 8.240 nan 0.000 0.547 81 K N 3.392 123.818 120.400 0.043 0.000 2.234 81 K HA 0.464 4.789 4.320 0.009 0.000 0.282 81 K C -0.415 176.227 176.600 0.070 0.000 1.039 81 K CA -0.605 55.722 56.287 0.067 0.000 0.928 81 K CB 0.519 33.045 32.500 0.045 0.000 1.039 81 K HN 0.267 nan 8.250 nan 0.000 0.470 82 I N 2.642 123.273 120.570 0.103 0.000 2.396 82 I HA 0.077 4.253 4.170 0.009 0.000 0.292 82 I C 0.785 176.907 176.117 0.008 0.000 0.999 82 I CA -0.241 61.100 61.300 0.069 0.000 1.310 82 I CB 1.347 39.418 38.000 0.119 0.000 1.404 82 I HN 0.794 nan 8.210 nan 0.000 0.496 83 D N 5.643 126.037 120.400 -0.011 0.000 2.278 83 D HA 0.063 4.708 4.640 0.009 0.000 0.228 83 D C 0.190 176.456 176.300 -0.056 0.000 1.020 83 D CA 1.521 55.504 54.000 -0.027 0.000 0.922 83 D CB 0.626 41.414 40.800 -0.020 0.000 1.051 83 D HN 0.494 nan 8.370 nan 0.000 0.452 84 K N -0.630 119.733 120.400 -0.062 0.000 2.443 84 K HA 0.606 4.932 4.320 0.009 0.000 0.251 84 K C -1.105 175.430 176.600 -0.109 0.000 0.972 84 K CA -0.742 55.496 56.287 -0.081 0.000 0.833 84 K CB 2.694 35.157 32.500 -0.061 0.000 1.317 84 K HN 0.031 nan 8.250 nan 0.000 0.441 85 L N 1.163 122.300 121.223 -0.143 0.000 2.410 85 L HA 0.469 4.815 4.340 0.009 0.000 0.270 85 L C -0.928 175.847 176.870 -0.157 0.000 0.983 85 L CA -1.055 53.663 54.840 -0.203 0.000 0.822 85 L CB 2.001 43.816 42.059 -0.407 0.000 1.285 85 L HN 0.700 nan 8.230 nan 0.000 0.409 86 c N 4.992 123.484 118.600 -0.179 0.000 2.295 86 c HA 0.834 5.409 4.570 0.009 0.000 0.331 86 c C 0.036 173.968 174.090 -0.263 0.000 1.280 86 c CA -0.338 55.873 56.329 -0.197 0.000 1.746 86 c CB 0.260 42.630 42.510 -0.234 0.000 2.328 86 c HN 0.634 nan 8.230 nan 0.000 0.521 87 V N 4.074 123.876 119.914 -0.186 0.000 3.078 87 V HA 0.686 4.812 4.120 0.009 0.000 0.311 87 V C -1.062 175.008 176.094 -0.042 0.000 1.138 87 V CA -0.870 61.363 62.300 -0.113 0.000 1.007 87 V CB 1.740 33.598 31.823 0.058 0.000 1.045 87 V HN 0.929 nan 8.190 nan 0.000 0.432 88 W N 3.585 124.919 121.300 0.057 0.000 2.358 88 W HA 0.339 5.001 4.660 0.004 0.000 0.307 88 W C 0.527 177.106 176.519 0.100 0.000 1.203 88 W CA -0.161 57.219 57.345 0.059 0.000 1.279 88 W CB 1.420 30.895 29.460 0.025 0.000 1.264 88 W HN 1.012 nan 8.180 nan 0.000 0.474 89 N N 1.071 119.957 118.700 0.310 0.000 2.313 89 N HA -0.140 4.605 4.740 0.009 0.000 0.207 89 N C 0.232 175.848 175.510 0.178 0.000 1.141 89 N CA -0.038 53.157 53.050 0.243 0.000 0.830 89 N CB -0.774 37.844 38.487 0.219 0.000 1.008 89 N HN 0.521 nan 8.380 nan 0.000 0.481 90 N N -1.173 117.631 118.700 0.174 0.000 2.279 90 N HA 0.136 4.881 4.740 0.009 0.000 0.226 90 N C -0.574 174.975 175.510 0.064 0.000 1.126 90 N CA -0.519 52.591 53.050 0.101 0.000 0.846 90 N CB 0.292 38.827 38.487 0.081 0.000 1.050 90 N HN -0.131 nan 8.380 nan 0.000 0.502 91 K N -0.062 120.390 120.400 0.088 0.000 2.477 91 K HA 0.452 4.777 4.320 0.009 0.000 0.255 91 K C -1.477 175.159 176.600 0.060 0.000 0.952 91 K CA -0.489 55.832 56.287 0.056 0.000 0.826 91 K CB 2.332 34.867 32.500 0.059 0.000 1.331 91 K HN 0.005 nan 8.250 nan 0.000 0.437 92 T N 3.023 117.595 114.554 0.029 0.000 2.890 92 T HA 0.466 4.821 4.350 0.009 0.000 0.295 92 T C -2.392 172.305 174.700 -0.004 0.000 0.993 92 T CA -1.319 60.788 62.100 0.012 0.000 0.979 92 T CB 1.261 70.131 68.868 0.003 0.000 0.967 92 T HN 0.408 nan 8.240 nan 0.000 0.441 93 P HA 0.278 nan 4.420 nan 0.000 0.275 93 P C -0.409 176.920 177.300 0.048 0.000 1.266 93 P CA -0.748 62.332 63.100 -0.033 0.000 0.793 93 P CB 0.607 32.247 31.700 -0.100 0.000 1.074 94 N N -0.165 118.584 118.700 0.083 0.000 2.412 94 N HA 0.026 4.772 4.740 0.009 0.000 0.254 94 N C 0.199 175.902 175.510 0.322 0.000 1.232 94 N CA 0.365 53.563 53.050 0.247 0.000 0.880 94 N CB -0.132 38.571 38.487 0.361 0.000 1.076 94 N HN 0.284 nan 8.380 nan 0.000 0.458 95 S N 2.213 118.101 115.700 0.315 0.000 2.452 95 S HA 0.373 4.848 4.470 0.009 0.000 0.284 95 S C 0.321 175.148 174.600 0.378 0.000 1.171 95 S CA -0.843 57.559 58.200 0.336 0.000 1.064 95 S CB -0.021 63.368 63.200 0.317 0.000 0.967 95 S HN 0.341 nan 8.310 nan 0.000 0.484 96 I N 4.777 125.499 120.570 0.252 0.000 2.598 96 I HA 0.108 4.283 4.170 0.009 0.000 0.284 96 I C 1.203 177.393 176.117 0.122 0.000 1.140 96 I CA -0.095 61.266 61.300 0.102 0.000 1.420 96 I CB 0.806 38.836 38.000 0.050 0.000 1.387 96 I HN 0.843 nan 8.210 nan 0.000 0.553 97 A N 5.338 128.030 122.820 -0.214 0.000 2.013 97 A HA 0.730 5.056 4.320 0.009 0.000 0.204 97 A C 0.779 178.189 177.584 -0.290 0.000 1.262 97 A CA 0.762 52.471 52.037 -0.546 0.000 0.800 97 A CB 0.321 18.492 19.000 -1.381 0.000 0.909 97 A HN 0.795 nan 8.150 nan 0.000 0.472 98 A N -1.201 121.481 122.820 -0.230 0.000 2.586 98 A HA 0.683 5.008 4.320 0.009 0.000 0.290 98 A C -1.399 176.114 177.584 -0.118 0.000 1.086 98 A CA -0.065 51.886 52.037 -0.144 0.000 0.665 98 A CB 0.458 19.368 19.000 -0.150 0.000 1.279 98 A HN 0.886 nan 8.150 nan 0.000 0.423 99 I N 0.337 120.862 120.570 -0.075 0.000 2.913 99 I HA 0.731 4.906 4.170 0.009 0.000 0.302 99 I C -0.689 175.404 176.117 -0.040 0.000 1.246 99 I CA -0.257 61.006 61.300 -0.062 0.000 1.010 99 I CB 2.329 40.310 38.000 -0.032 0.000 1.259 99 I HN 1.123 nan 8.210 nan 0.000 0.434 100 S N 5.267 120.945 115.700 -0.037 0.000 2.569 100 S HA 0.653 5.129 4.470 0.009 0.000 0.280 100 S C -0.399 174.193 174.600 -0.012 0.000 1.111 100 S CA -0.705 57.481 58.200 -0.024 0.000 0.887 100 S CB 2.461 65.643 63.200 -0.030 0.000 1.095 100 S HN 0.777 nan 8.310 nan 0.000 0.476 101 M N 1.222 120.820 119.600 -0.004 0.000 3.160 101 M HA 0.491 4.977 4.480 0.009 0.000 0.222 101 M C -0.200 176.101 176.300 0.002 0.000 1.703 101 M CA 0.318 55.621 55.300 0.004 0.000 1.354 101 M CB -0.068 32.540 32.600 0.013 0.000 1.115 101 M HN 0.906 nan 8.290 nan 0.000 0.594 102 K N 2.553 122.953 120.400 0.000 0.000 7.314 102 K HA -0.207 4.118 4.320 0.009 0.000 0.694 102 K C -1.386 175.215 176.600 0.001 0.000 2.568 102 K CA 0.658 56.944 56.287 -0.001 0.000 1.889 102 K CB -0.567 31.930 32.500 -0.005 0.000 2.060 102 K HN 0.715 nan 8.250 nan 0.000 0.284 103 N N 0.000 118.700 118.700 0.001 0.000 1.763 103 N HA 0.000 4.745 4.740 0.009 0.000 0.220 103 N CA 0.000 53.051 53.050 0.001 0.000 0.885 103 N CB 0.000 38.488 38.487 0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667