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 3ec0_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.239 177.300 -0.102 0.000 1.155 1 P CA 0.000 63.041 63.100 -0.099 0.000 0.800 1 P CB 0.000 31.657 31.700 -0.071 0.000 0.726 2 Q N 0.962 120.615 119.800 -0.245 0.000 2.356 2 Q HA 0.660 5.005 4.340 0.008 0.000 0.270 2 Q C -1.680 174.092 176.000 -0.380 0.000 1.058 2 Q CA -0.604 55.108 55.803 -0.152 0.000 0.802 2 Q CB 1.633 30.338 28.738 -0.056 0.000 1.303 2 Q HN 0.354 nan 8.270 nan 0.000 0.444 3 F N 1.864 121.834 119.950 0.034 0.000 2.375 3 F HA 0.313 4.842 4.527 0.003 0.000 0.361 3 F C 0.724 176.547 175.800 0.037 0.000 1.117 3 F CA -0.534 57.488 58.000 0.036 0.000 1.037 3 F CB 2.062 41.075 39.000 0.023 0.000 1.192 3 F HN 0.575 nan 8.300 nan 0.000 0.452 4 S N 3.157 118.965 115.700 0.180 0.000 2.593 4 S HA 0.115 4.589 4.470 0.008 0.000 0.217 4 S C 1.138 175.760 174.600 0.036 0.000 0.966 4 S CA -0.094 58.201 58.200 0.157 0.000 0.914 4 S CB -0.257 63.119 63.200 0.294 0.000 0.776 4 S HN 0.743 nan 8.310 nan 0.000 0.523 5 L N -2.125 119.139 121.223 0.068 0.000 4.759 5 L HA -0.249 4.095 4.340 0.008 0.000 0.419 5 L C 0.799 177.593 176.870 -0.128 0.000 1.093 5 L CA 0.435 55.251 54.840 -0.041 0.000 1.037 5 L CB -2.086 39.899 42.059 -0.124 0.000 2.095 5 L HN 0.439 nan 8.230 nan 0.000 0.739 6 W N 1.519 122.844 121.300 0.042 0.000 2.465 6 W HA -0.023 4.642 4.660 0.007 0.000 0.268 6 W C 1.597 178.131 176.519 0.026 0.000 1.242 6 W CA 1.134 58.495 57.345 0.027 0.000 1.248 6 W CB 0.159 29.631 29.460 0.020 0.000 1.118 6 W HN 0.269 nan 8.180 nan 0.000 0.587 7 K N 0.147 120.680 120.400 0.221 0.000 2.350 7 K HA 0.555 4.880 4.320 0.008 0.000 0.241 7 K C -0.297 176.357 176.600 0.090 0.000 0.994 7 K CA -1.118 55.254 56.287 0.141 0.000 0.839 7 K CB 1.171 33.752 32.500 0.135 0.000 1.244 7 K HN -0.247 nan 8.250 nan 0.000 0.443 8 R N 1.598 122.131 120.500 0.055 0.000 2.538 8 R HA 0.057 4.402 4.340 0.008 0.000 0.282 8 R C -1.941 174.382 176.300 0.038 0.000 1.009 8 R CA -1.141 54.973 56.100 0.023 0.000 1.063 8 R CB -0.184 30.117 30.300 0.000 0.000 0.945 8 R HN 0.442 nan 8.270 nan 0.000 0.414 9 P HA 0.073 nan 4.420 nan 0.000 0.252 9 P C -0.813 176.406 177.300 -0.135 0.000 1.727 9 P CA 0.031 63.102 63.100 -0.049 0.000 1.134 9 P CB 0.467 32.022 31.700 -0.242 0.000 1.876 10 V N 4.535 124.432 119.914 -0.029 0.000 2.459 10 V HA 0.477 4.602 4.120 0.008 0.000 0.295 10 V C 0.664 176.746 176.094 -0.020 0.000 1.029 10 V CA -0.690 61.571 62.300 -0.065 0.000 0.874 10 V CB 2.140 33.933 31.823 -0.049 0.000 0.985 10 V HN 0.398 nan 8.190 nan 0.000 0.438 11 V N 1.598 121.465 119.914 -0.079 0.000 3.160 11 V HA 0.749 4.874 4.120 0.008 0.000 0.310 11 V C -0.287 175.740 176.094 -0.111 0.000 1.181 11 V CA -0.625 61.657 62.300 -0.029 0.000 1.047 11 V CB 2.265 34.108 31.823 0.033 0.000 1.068 11 V HN 0.699 nan 8.190 nan 0.000 0.441 12 T N 2.355 116.858 114.554 -0.084 0.000 2.771 12 T HA 0.803 5.158 4.350 0.008 0.000 0.291 12 T C 0.075 174.667 174.700 -0.180 0.000 0.954 12 T CA 0.367 62.359 62.100 -0.178 0.000 1.045 12 T CB 1.071 69.836 68.868 -0.173 0.000 0.917 12 T HN 1.399 nan 8.240 nan 0.000 0.484 13 A N 2.925 125.567 122.820 -0.297 0.000 2.350 13 A HA 0.812 5.137 4.320 0.008 0.000 0.318 13 A C -1.611 175.765 177.584 -0.347 0.000 1.132 13 A CA -0.809 51.133 52.037 -0.158 0.000 0.811 13 A CB 0.975 19.896 19.000 -0.130 0.000 1.313 13 A HN 0.798 nan 8.150 nan 0.000 0.454 14 Y N 0.277 120.615 120.300 0.063 0.000 2.328 14 Y HA 0.548 5.106 4.550 0.012 0.000 0.336 14 Y C -0.181 175.766 175.900 0.078 0.000 0.960 14 Y CA -0.296 57.834 58.100 0.049 0.000 1.134 14 Y CB 1.576 40.057 38.460 0.035 0.000 1.166 14 Y HN 0.426 nan 8.280 nan 0.000 0.464 15 I N 3.422 124.082 120.570 0.151 0.000 2.355 15 I HA 0.217 4.392 4.170 0.008 0.000 0.288 15 I C 0.083 176.249 176.117 0.082 0.000 0.999 15 I CA -0.571 60.803 61.300 0.122 0.000 1.163 15 I CB 1.259 39.324 38.000 0.108 0.000 1.316 15 I HN 0.710 nan 8.210 nan 0.000 0.454 16 E N 4.700 124.940 120.200 0.067 0.000 2.403 16 E HA -0.294 4.060 4.350 0.008 0.000 0.241 16 E C 1.139 177.775 176.600 0.059 0.000 1.201 16 E CA 0.691 57.115 56.400 0.041 0.000 0.721 16 E CB -1.051 28.650 29.700 0.003 0.000 1.245 16 E HN 1.230 nan 8.360 nan 0.000 0.392 17 G N -0.080 108.783 108.800 0.105 0.000 2.179 17 G HA2 -0.361 3.604 3.960 0.008 0.000 0.260 17 G HA3 -0.361 3.604 3.960 0.008 0.000 0.260 17 G C 0.110 175.121 174.900 0.186 0.000 0.977 17 G CA 0.691 45.867 45.100 0.127 0.000 0.641 17 G HN 0.379 nan 8.290 nan 0.000 0.533 18 Q N 1.417 121.300 119.800 0.138 0.000 2.274 18 Q HA 0.443 4.788 4.340 0.008 0.000 0.256 18 Q C -2.566 173.448 176.000 0.023 0.000 0.927 18 Q CA -2.004 53.854 55.803 0.091 0.000 0.939 18 Q CB 1.949 30.703 28.738 0.027 0.000 1.201 18 Q HN 0.274 nan 8.270 nan 0.000 0.426 19 P HA 0.074 nan 4.420 nan 0.000 0.276 19 P C -0.751 176.395 177.300 -0.256 0.000 1.230 19 P CA -0.161 62.697 63.100 -0.403 0.000 0.776 19 P CB 0.965 32.460 31.700 -0.341 0.000 0.888 20 V N -0.384 119.340 119.914 -0.316 0.000 2.888 20 V HA 0.494 4.619 4.120 0.008 0.000 0.309 20 V C -0.479 175.455 176.094 -0.266 0.000 1.114 20 V CA -1.038 61.127 62.300 -0.225 0.000 0.940 20 V CB 2.431 34.151 31.823 -0.172 0.000 1.021 20 V HN 0.261 nan 8.190 nan 0.000 0.426 21 E N 2.484 122.558 120.200 -0.210 0.000 2.289 21 E HA 0.572 4.927 4.350 0.008 0.000 0.278 21 E C -0.246 176.197 176.600 -0.262 0.000 1.032 21 E CA -0.128 56.146 56.400 -0.209 0.000 0.854 21 E CB 2.014 31.632 29.700 -0.138 0.000 1.046 21 E HN 1.124 nan 8.360 nan 0.000 0.409 22 V N 0.375 120.086 119.914 -0.337 0.000 2.876 22 V HA 0.510 4.635 4.120 0.008 0.000 0.312 22 V C -0.732 175.183 176.094 -0.300 0.000 1.085 22 V CA -1.278 60.757 62.300 -0.442 0.000 0.945 22 V CB 1.884 33.101 31.823 -1.011 0.000 1.017 22 V HN 0.434 nan 8.190 nan 0.000 0.428 23 L N 4.391 125.486 121.223 -0.214 0.000 2.275 23 L HA 0.577 4.922 4.340 0.008 0.000 0.288 23 L C -0.365 176.435 176.870 -0.117 0.000 1.046 23 L CA -0.252 54.501 54.840 -0.144 0.000 0.805 23 L CB 0.903 42.907 42.059 -0.091 0.000 1.193 23 L HN 0.736 nan 8.230 nan 0.000 0.426 24 L N 5.259 126.388 121.223 -0.158 0.000 2.342 24 L HA 0.317 4.662 4.340 0.008 0.000 0.285 24 L C -0.457 176.354 176.870 -0.098 0.000 1.095 24 L CA -0.044 54.715 54.840 -0.136 0.000 0.843 24 L CB 0.301 42.173 42.059 -0.311 0.000 1.201 24 L HN 0.571 nan 8.230 nan 0.000 0.445 25 D N 1.764 122.143 120.400 -0.034 0.000 2.440 25 D HA 0.115 4.760 4.640 0.008 0.000 0.252 25 D C 1.140 177.428 176.300 -0.019 0.000 1.180 25 D CA -0.350 53.633 54.000 -0.029 0.000 0.894 25 D CB 1.607 42.401 40.800 -0.010 0.000 1.111 25 D HN 0.557 nan 8.370 nan 0.000 0.544 26 T N -0.244 114.292 114.554 -0.029 0.000 3.072 26 T HA 0.036 4.390 4.350 0.008 0.000 0.266 26 T C 1.612 176.302 174.700 -0.017 0.000 1.127 26 T CA 0.603 62.691 62.100 -0.021 0.000 1.107 26 T CB 0.103 68.957 68.868 -0.023 0.000 0.910 26 T HN 0.301 nan 8.240 nan 0.000 0.513 27 G N 0.505 109.294 108.800 -0.019 0.000 3.088 27 G HA2 0.526 4.491 3.960 0.008 0.000 0.212 27 G HA3 0.526 4.491 3.960 0.008 0.000 0.212 27 G C 0.331 175.224 174.900 -0.012 0.000 1.173 27 G CA -0.011 45.079 45.100 -0.017 0.000 0.779 27 G HN 0.804 nan 8.290 nan 0.000 0.540 28 A N 0.245 123.061 122.820 -0.006 0.000 2.304 28 A HA 0.554 4.879 4.320 0.008 0.000 0.314 28 A C 0.548 178.133 177.584 0.001 0.000 1.187 28 A CA -0.517 51.521 52.037 0.001 0.000 0.810 28 A CB 1.068 20.075 19.000 0.011 0.000 1.183 28 A HN 0.020 nan 8.150 nan 0.000 0.487 29 D N 0.916 121.318 120.400 0.002 0.000 2.144 29 D HA -0.036 4.609 4.640 0.008 0.000 0.200 29 D C 0.168 176.466 176.300 -0.003 0.000 0.978 29 D CA 1.627 55.626 54.000 -0.001 0.000 0.833 29 D CB 0.352 41.153 40.800 0.002 0.000 0.961 29 D HN 0.648 nan 8.370 nan 0.000 0.470 30 D N -1.099 119.303 120.400 0.003 0.000 2.614 30 D HA 0.350 4.994 4.640 0.008 0.000 0.264 30 D C -0.712 175.597 176.300 0.014 0.000 1.092 30 D CA -0.470 53.530 54.000 -0.001 0.000 1.071 30 D CB 1.998 42.800 40.800 0.004 0.000 1.443 30 D HN -0.254 nan 8.370 nan 0.000 0.528 31 S N -0.034 115.674 115.700 0.012 0.000 2.472 31 S HA 0.688 5.162 4.470 0.008 0.000 0.303 31 S C -0.216 174.431 174.600 0.079 0.000 1.099 31 S CA -0.576 57.656 58.200 0.053 0.000 1.077 31 S CB 1.114 64.295 63.200 -0.031 0.000 1.031 31 S HN 0.232 nan 8.310 nan 0.000 0.487 32 I N 2.519 123.155 120.570 0.111 0.000 2.607 32 I HA 0.558 4.732 4.170 0.008 0.000 0.290 32 I C -0.873 175.301 176.117 0.094 0.000 1.129 32 I CA -1.040 60.313 61.300 0.088 0.000 1.042 32 I CB 2.048 40.082 38.000 0.056 0.000 1.242 32 I HN 0.463 nan 8.210 nan 0.000 0.421 33 V N 2.141 122.104 119.914 0.082 0.000 2.925 33 V HA 1.009 5.134 4.120 0.008 0.000 0.311 33 V C -0.538 175.572 176.094 0.028 0.000 1.104 33 V CA -0.492 61.841 62.300 0.055 0.000 0.954 33 V CB 1.704 33.573 31.823 0.076 0.000 1.022 33 V HN 0.845 nan 8.190 nan 0.000 0.427 34 A N 2.051 124.874 122.820 0.004 0.000 2.330 34 A HA 0.924 5.249 4.320 0.008 0.000 0.329 34 A C 1.100 178.675 177.584 -0.015 0.000 1.135 34 A CA -0.130 51.905 52.037 -0.005 0.000 0.817 34 A CB 1.070 20.064 19.000 -0.009 0.000 1.269 34 A HN 2.829 nan 8.150 nan 0.000 0.469 35 G N -0.726 108.065 108.800 -0.016 0.000 2.179 35 G HA2 -0.166 3.799 3.960 0.008 0.000 0.260 35 G HA3 -0.166 3.799 3.960 0.008 0.000 0.260 35 G C 0.225 175.110 174.900 -0.024 0.000 0.977 35 G CA 0.589 45.676 45.100 -0.021 0.000 0.641 35 G HN 2.035 nan 8.290 nan 0.000 0.533 36 I N -1.928 118.626 120.570 -0.027 0.000 2.608 36 I HA 0.878 5.053 4.170 0.008 0.000 0.295 36 I C -0.905 175.176 176.117 -0.060 0.000 1.049 36 I CA -1.281 59.995 61.300 -0.040 0.000 1.063 36 I CB 2.267 40.242 38.000 -0.042 0.000 1.248 36 I HN -0.054 nan 8.210 nan 0.000 0.424 37 E N 5.592 125.751 120.200 -0.069 0.000 2.081 37 E HA 0.402 4.757 4.350 0.008 0.000 0.276 37 E C -0.636 175.864 176.600 -0.167 0.000 0.950 37 E CA -0.336 56.015 56.400 -0.082 0.000 0.776 37 E CB 1.256 30.934 29.700 -0.037 0.000 1.094 37 E HN 0.824 nan 8.360 nan 0.000 0.402 38 L N 3.499 124.511 121.223 -0.351 0.000 2.693 38 L HA 0.492 4.837 4.340 0.008 0.000 0.235 38 L C 0.924 177.572 176.870 -0.370 0.000 1.127 38 L CA 0.265 54.745 54.840 -0.600 0.000 0.914 38 L CB -0.065 41.202 42.059 -1.321 0.000 1.193 38 L HN 0.788 nan 8.230 nan 0.000 0.502 39 G N 0.103 108.892 108.800 -0.018 0.000 2.373 39 G HA2 -0.212 3.753 3.960 0.008 0.000 0.634 39 G HA3 -0.212 3.753 3.960 0.008 0.000 0.634 39 G C -0.265 174.899 174.900 0.439 0.000 1.267 39 G CA -0.421 44.793 45.100 0.189 0.000 1.008 39 G HN -0.009 nan 8.290 nan 0.000 0.497 40 N N 0.661 119.560 118.700 0.332 0.000 2.353 40 N HA 0.051 4.796 4.740 0.008 0.000 0.185 40 N C 0.203 175.797 175.510 0.140 0.000 1.098 40 N CA 0.248 53.471 53.050 0.289 0.000 0.872 40 N CB 0.076 38.640 38.487 0.128 0.000 0.970 40 N HN 0.391 nan 8.380 nan 0.000 0.467 41 N N 1.426 120.265 118.700 0.231 0.000 2.678 41 N HA 0.121 4.865 4.740 0.008 0.000 0.231 41 N C -0.850 174.698 175.510 0.064 0.000 1.038 41 N CA -0.181 52.907 53.050 0.064 0.000 0.932 41 N CB 0.214 38.757 38.487 0.093 0.000 1.176 41 N HN 0.267 nan 8.380 nan 0.000 0.511 42 Y N -1.651 118.533 120.300 -0.194 0.000 2.677 42 Y HA 0.671 5.225 4.550 0.006 0.000 0.334 42 Y C -0.514 175.237 175.900 -0.249 0.000 1.154 42 Y CA -1.417 56.407 58.100 -0.461 0.000 1.070 42 Y CB 1.022 38.934 38.460 -0.914 0.000 1.294 42 Y HN 0.037 nan 8.280 nan 0.000 0.475 43 S N 3.090 118.775 115.700 -0.025 0.000 2.552 43 S HA 0.592 5.067 4.470 0.008 0.000 0.314 43 S C -3.018 171.653 174.600 0.117 0.000 1.099 43 S CA -1.823 56.376 58.200 -0.003 0.000 1.070 43 S CB 0.947 64.126 63.200 -0.036 0.000 0.998 43 S HN 0.501 nan 8.310 nan 0.000 0.474 44 P HA 0.321 nan 4.420 nan 0.000 0.276 44 P C -1.215 176.109 177.300 0.041 0.000 1.230 44 P CA -0.234 62.938 63.100 0.119 0.000 0.776 44 P CB 0.495 32.280 31.700 0.142 0.000 0.888 45 K N 2.041 122.452 120.400 0.020 0.000 2.551 45 K HA 0.601 4.925 4.320 0.008 0.000 0.269 45 K C -1.426 175.185 176.600 0.018 0.000 0.949 45 K CA -0.943 55.352 56.287 0.013 0.000 0.849 45 K CB 1.241 33.748 32.500 0.011 0.000 1.411 45 K HN 0.187 nan 8.250 nan 0.000 0.432 46 I N 2.668 123.249 120.570 0.019 0.000 2.392 46 I HA 0.412 4.587 4.170 0.008 0.000 0.295 46 I C -0.222 175.947 176.117 0.087 0.000 0.985 46 I CA -1.081 60.245 61.300 0.043 0.000 1.221 46 I CB 1.842 39.841 38.000 -0.001 0.000 1.366 46 I HN 0.577 nan 8.210 nan 0.000 0.467 47 V N 2.184 122.175 119.914 0.128 0.000 3.001 47 V HA 1.026 5.151 4.120 0.008 0.000 0.314 47 V C -0.204 176.020 176.094 0.216 0.000 1.099 47 V CA -0.503 61.882 62.300 0.141 0.000 0.989 47 V CB 1.652 33.520 31.823 0.075 0.000 1.040 47 V HN 0.813 nan 8.190 nan 0.000 0.434 48 G N -0.449 108.437 108.800 0.143 0.000 2.571 48 G HA2 0.887 4.852 3.960 0.008 0.000 0.304 48 G HA3 0.887 4.852 3.960 0.008 0.000 0.304 48 G C -0.439 174.380 174.900 -0.135 0.000 1.314 48 G CA -0.183 44.878 45.100 -0.066 0.000 0.975 48 G HN 1.538 nan 8.290 nan 0.000 0.485 49 G N -0.527 108.129 108.800 -0.240 0.000 2.677 49 G HA2 0.470 4.435 3.960 0.008 0.000 0.283 49 G HA3 0.470 4.435 3.960 0.008 0.000 0.283 49 G C -0.889 173.894 174.900 -0.195 0.000 1.221 49 G CA -0.903 44.099 45.100 -0.164 0.000 0.851 49 G HN 0.726 nan 8.290 nan 0.000 0.504 50 I N 1.777 122.272 120.570 -0.125 0.000 2.618 50 I HA 0.333 4.508 4.170 0.008 0.000 0.284 50 I C 1.521 177.567 176.117 -0.118 0.000 1.146 50 I CA 1.883 63.116 61.300 -0.111 0.000 1.425 50 I CB 0.816 38.772 38.000 -0.073 0.000 1.383 50 I HN 1.221 nan 8.210 nan 0.000 0.562 51 G N 3.619 112.345 108.800 -0.124 0.000 2.213 51 G HA2 -0.050 3.914 3.960 0.008 0.000 0.236 51 G HA3 -0.050 3.914 3.960 0.008 0.000 0.236 51 G C 0.453 175.274 174.900 -0.133 0.000 0.991 51 G CA -0.137 44.904 45.100 -0.100 0.000 0.629 51 G HN 1.450 nan 8.290 nan 0.000 0.517 52 G N -1.288 107.357 108.800 -0.260 0.000 2.233 52 G HA2 0.482 4.446 3.960 0.008 0.000 0.162 52 G HA3 0.482 4.446 3.960 0.008 0.000 0.162 52 G C -0.925 173.623 174.900 -0.586 0.000 1.327 52 G CA -0.044 44.826 45.100 -0.384 0.000 1.187 52 G HN 1.115 nan 8.290 nan 0.000 0.479 53 F N 0.699 120.647 119.950 -0.003 0.000 2.599 53 F HA 0.824 5.355 4.527 0.007 0.000 0.311 53 F C 0.428 176.226 175.800 -0.003 0.000 1.076 53 F CA -0.655 57.343 58.000 -0.003 0.000 0.937 53 F CB 2.258 41.257 39.000 -0.002 0.000 1.282 53 F HN 0.677 nan 8.300 nan 0.000 0.460 54 I N -0.607 120.077 120.570 0.190 0.000 2.769 54 I HA 0.602 4.777 4.170 0.008 0.000 0.298 54 I C -1.142 175.026 176.117 0.084 0.000 1.128 54 I CA -1.007 60.356 61.300 0.106 0.000 1.031 54 I CB 2.074 40.108 38.000 0.056 0.000 1.235 54 I HN 0.321 nan 8.210 nan 0.000 0.423 55 N N 3.265 121.995 118.700 0.050 0.000 2.513 55 N HA 0.387 5.132 4.740 0.008 0.000 0.268 55 N C -0.274 175.241 175.510 0.008 0.000 1.180 55 N CA 0.172 53.236 53.050 0.024 0.000 0.948 55 N CB 1.446 39.939 38.487 0.010 0.000 1.083 55 N HN 0.889 nan 8.380 nan 0.000 0.455 56 T N -1.593 112.959 114.554 -0.004 0.000 2.901 56 T HA 0.536 4.891 4.350 0.008 0.000 0.293 56 T C -0.649 174.004 174.700 -0.078 0.000 1.084 56 T CA -0.984 61.102 62.100 -0.023 0.000 1.008 56 T CB 1.826 70.698 68.868 0.007 0.000 1.170 56 T HN 0.227 nan 8.240 nan 0.000 0.509 57 K N 1.347 121.665 120.400 -0.136 0.000 2.394 57 K HA 0.383 4.708 4.320 0.008 0.000 0.260 57 K C -0.603 175.854 176.600 -0.238 0.000 0.967 57 K CA -0.578 55.515 56.287 -0.323 0.000 0.855 57 K CB 1.929 34.000 32.500 -0.714 0.000 1.101 57 K HN 0.693 nan 8.250 nan 0.000 0.433 58 E N 3.493 123.578 120.200 -0.191 0.000 2.167 58 E HA 0.163 4.518 4.350 0.008 0.000 0.284 58 E C -1.306 175.162 176.600 -0.220 0.000 1.016 58 E CA -0.550 55.786 56.400 -0.106 0.000 0.817 58 E CB 0.621 30.301 29.700 -0.033 0.000 1.080 58 E HN 0.383 nan 8.360 nan 0.000 0.397 59 Y N 2.965 123.305 120.300 0.066 0.000 2.364 59 Y HA 0.354 4.910 4.550 0.009 0.000 0.340 59 Y C -0.114 175.805 175.900 0.032 0.000 0.975 59 Y CA -0.976 57.163 58.100 0.065 0.000 1.089 59 Y CB 1.654 40.149 38.460 0.058 0.000 1.192 59 Y HN 0.365 nan 8.280 nan 0.000 0.454 60 K N 1.939 122.437 120.400 0.163 0.000 2.123 60 K HA 0.369 4.694 4.320 0.008 0.000 0.248 60 K C -0.105 176.543 176.600 0.080 0.000 0.969 60 K CA -0.687 55.654 56.287 0.090 0.000 0.882 60 K CB 0.517 33.049 32.500 0.053 0.000 1.080 60 K HN 0.603 nan 8.250 nan 0.000 0.441 61 N N -0.424 118.303 118.700 0.044 0.000 2.740 61 N HA -0.159 4.586 4.740 0.008 0.000 0.248 61 N C -1.163 174.365 175.510 0.030 0.000 1.062 61 N CA 0.475 53.543 53.050 0.030 0.000 0.704 61 N CB -1.433 37.071 38.487 0.030 0.000 0.968 61 N HN 0.185 nan 8.380 nan 0.000 0.547 62 V N 0.520 120.450 119.914 0.026 0.000 2.498 62 V HA 0.100 4.225 4.120 0.008 0.000 0.279 62 V C 1.114 177.211 176.094 0.006 0.000 1.048 62 V CA -0.566 61.743 62.300 0.016 0.000 0.967 62 V CB 1.792 33.622 31.823 0.012 0.000 0.988 62 V HN 0.193 nan 8.190 nan 0.000 0.473 63 E N 4.000 124.209 120.200 0.015 0.000 2.299 63 E HA 0.296 4.651 4.350 0.008 0.000 0.272 63 E C -1.245 175.381 176.600 0.043 0.000 1.043 63 E CA -0.260 56.155 56.400 0.024 0.000 0.895 63 E CB 0.528 30.245 29.700 0.029 0.000 1.011 63 E HN 0.538 nan 8.360 nan 0.000 0.432 64 I N 4.230 124.826 120.570 0.044 0.000 2.498 64 I HA 0.209 4.384 4.170 0.008 0.000 0.290 64 I C -0.591 175.596 176.117 0.117 0.000 1.032 64 I CA -0.355 60.999 61.300 0.090 0.000 1.073 64 I CB 2.146 40.155 38.000 0.014 0.000 1.251 64 I HN 0.476 nan 8.210 nan 0.000 0.426 65 E N 5.006 125.318 120.200 0.186 0.000 2.155 65 E HA 0.711 5.066 4.350 0.008 0.000 0.264 65 E C -1.420 175.334 176.600 0.256 0.000 0.886 65 E CA -0.546 55.967 56.400 0.188 0.000 0.752 65 E CB 2.708 32.510 29.700 0.170 0.000 1.133 65 E HN 0.316 nan 8.360 nan 0.000 0.414 66 V N 5.084 125.124 119.914 0.210 0.000 3.000 66 V HA 0.218 4.343 4.120 0.008 0.000 0.300 66 V C -0.591 175.603 176.094 0.166 0.000 1.251 66 V CA -0.586 61.842 62.300 0.213 0.000 0.972 66 V CB 1.452 33.452 31.823 0.295 0.000 1.065 66 V HN 0.866 nan 8.190 nan 0.000 0.431 67 L N 6.213 127.531 121.223 0.158 0.000 3.717 67 L HA -0.197 4.147 4.340 0.008 0.000 0.414 67 L C 0.874 177.812 176.870 0.113 0.000 1.228 67 L CA 0.877 55.805 54.840 0.148 0.000 0.918 67 L CB -1.420 40.740 42.059 0.168 0.000 1.865 67 L HN 1.034 nan 8.230 nan 0.000 0.922 68 N N -1.153 117.609 118.700 0.104 0.000 2.725 68 N HA -0.174 4.571 4.740 0.008 0.000 0.249 68 N C 0.059 175.607 175.510 0.064 0.000 1.103 68 N CA 1.640 54.734 53.050 0.075 0.000 0.707 68 N CB -0.614 37.908 38.487 0.059 0.000 1.043 68 N HN 0.666 nan 8.380 nan 0.000 0.553 69 K N 0.680 121.126 120.400 0.076 0.000 2.375 69 K HA 0.469 4.794 4.320 0.008 0.000 0.249 69 K C -0.059 176.578 176.600 0.063 0.000 0.942 69 K CA -0.721 55.602 56.287 0.061 0.000 0.806 69 K CB 2.662 35.198 32.500 0.060 0.000 1.227 69 K HN 0.020 nan 8.250 nan 0.000 0.430 70 K N 1.933 122.360 120.400 0.044 0.000 2.274 70 K HA 0.415 4.740 4.320 0.008 0.000 0.262 70 K C -0.808 175.807 176.600 0.026 0.000 0.961 70 K CA -0.629 55.682 56.287 0.040 0.000 0.833 70 K CB 1.311 33.828 32.500 0.029 0.000 1.102 70 K HN 0.519 nan 8.250 nan 0.000 0.436 71 V N 0.430 120.356 119.914 0.021 0.000 3.102 71 V HA 0.662 4.787 4.120 0.008 0.000 0.312 71 V C -1.079 175.010 176.094 -0.009 0.000 1.135 71 V CA -1.228 61.071 62.300 -0.001 0.000 1.022 71 V CB 1.892 33.704 31.823 -0.018 0.000 1.056 71 V HN 0.810 nan 8.190 nan 0.000 0.436 72 R N 1.008 121.499 120.500 -0.014 0.000 2.387 72 R HA 0.897 5.242 4.340 0.008 0.000 0.314 72 R C -0.466 175.815 176.300 -0.031 0.000 0.958 72 R CA 0.060 56.151 56.100 -0.015 0.000 0.846 72 R CB 1.864 32.163 30.300 -0.002 0.000 1.147 72 R HN 1.259 nan 8.270 nan 0.000 0.447 73 A N 1.501 124.295 122.820 -0.043 0.000 2.593 73 A HA 0.557 4.881 4.320 0.008 0.000 0.290 73 A C -0.874 176.688 177.584 -0.036 0.000 1.126 73 A CA -0.714 51.287 52.037 -0.061 0.000 0.695 73 A CB 1.741 20.663 19.000 -0.130 0.000 1.290 73 A HN 0.522 nan 8.150 nan 0.000 0.414 74 T N 1.760 116.296 114.554 -0.031 0.000 2.832 74 T HA 0.514 4.868 4.350 0.008 0.000 0.296 74 T C -0.213 174.487 174.700 0.000 0.000 0.968 74 T CA 0.364 62.468 62.100 0.006 0.000 1.107 74 T CB -0.042 68.830 68.868 0.006 0.000 0.916 74 T HN 0.365 nan 8.240 nan 0.000 0.517 75 I N 3.359 123.968 120.570 0.066 0.000 2.533 75 I HA 0.357 4.532 4.170 0.008 0.000 0.290 75 I C -0.168 176.046 176.117 0.162 0.000 1.056 75 I CA -0.710 60.638 61.300 0.079 0.000 1.057 75 I CB 2.131 40.172 38.000 0.068 0.000 1.240 75 I HN 0.540 nan 8.210 nan 0.000 0.423 76 M N 4.675 124.347 119.600 0.120 0.000 2.277 76 M HA 0.318 4.803 4.480 0.008 0.000 0.350 76 M C 0.192 176.575 176.300 0.138 0.000 1.180 76 M CA -0.383 54.993 55.300 0.126 0.000 1.103 76 M CB 1.859 34.498 32.600 0.065 0.000 1.577 76 M HN 0.644 nan 8.290 nan 0.000 0.459 77 T N -0.051 114.601 114.554 0.164 0.000 2.895 77 T HA 0.949 5.304 4.350 0.008 0.000 0.283 77 T C -0.107 174.619 174.700 0.042 0.000 1.014 77 T CA -0.600 61.560 62.100 0.101 0.000 1.037 77 T CB 1.933 70.868 68.868 0.112 0.000 1.006 77 T HN 0.934 nan 8.240 nan 0.000 0.468 78 G N 0.498 109.312 108.800 0.024 0.000 2.322 78 G HA2 0.364 4.329 3.960 0.008 0.000 0.295 78 G HA3 0.364 4.329 3.960 0.008 0.000 0.295 78 G C -1.615 173.289 174.900 0.007 0.000 1.369 78 G CA -0.786 44.318 45.100 0.008 0.000 0.821 78 G HN 0.662 nan 8.290 nan 0.000 0.536 79 D N 0.756 121.160 120.400 0.005 0.000 2.845 79 D HA 0.388 5.033 4.640 0.008 0.000 0.235 79 D C 0.713 177.015 176.300 0.003 0.000 1.158 79 D CA 0.143 54.145 54.000 0.003 0.000 0.990 79 D CB -0.052 40.750 40.800 0.003 0.000 1.094 79 D HN 0.404 nan 8.370 nan 0.000 0.486 80 T N 0.772 115.328 114.554 0.004 0.000 2.897 80 T HA 0.251 4.606 4.350 0.008 0.000 0.294 80 T C -1.293 173.402 174.700 -0.008 0.000 1.004 80 T CA -1.548 60.551 62.100 -0.000 0.000 1.106 80 T CB 1.345 70.216 68.868 0.006 0.000 0.949 80 T HN 0.136 nan 8.240 nan 0.000 0.520 81 P HA 0.252 nan 4.420 nan 0.000 0.233 81 P C 0.159 177.445 177.300 -0.023 0.000 1.167 81 P CA 0.402 63.492 63.100 -0.017 0.000 0.770 81 P CB 0.290 31.979 31.700 -0.017 0.000 0.837 82 I N -0.534 120.021 120.570 -0.024 0.000 2.827 82 I HA 0.312 4.486 4.170 0.008 0.000 0.298 82 I C -1.358 174.738 176.117 -0.034 0.000 1.235 82 I CA -1.123 60.156 61.300 -0.035 0.000 1.021 82 I CB 2.340 40.318 38.000 -0.037 0.000 1.259 82 I HN -0.345 nan 8.210 nan 0.000 0.427 83 N N 7.260 125.925 118.700 -0.057 0.000 2.472 83 N HA 0.502 5.247 4.740 0.008 0.000 0.277 83 N C -1.099 174.374 175.510 -0.061 0.000 1.081 83 N CA 0.044 53.059 53.050 -0.058 0.000 0.973 83 N CB 1.580 40.001 38.487 -0.110 0.000 1.105 83 N HN 0.405 nan 8.380 nan 0.000 0.470 84 I N 2.195 122.780 120.570 0.026 0.000 2.418 84 I HA 0.308 4.483 4.170 0.008 0.000 0.287 84 I C -0.514 175.771 176.117 0.281 0.000 1.008 84 I CA -0.521 60.823 61.300 0.073 0.000 1.104 84 I CB 1.441 39.471 38.000 0.051 0.000 1.264 84 I HN 0.279 nan 8.210 nan 0.000 0.438 85 F N 4.747 124.669 119.950 -0.047 0.000 2.313 85 F HA 0.447 4.976 4.527 0.003 0.000 0.369 85 F C 1.121 176.893 175.800 -0.046 0.000 1.109 85 F CA -0.701 57.274 58.000 -0.043 0.000 1.132 85 F CB 1.381 40.350 39.000 -0.052 0.000 1.291 85 F HN 0.549 nan 8.300 nan 0.000 0.496 86 G N 2.903 111.758 108.800 0.091 0.000 2.510 86 G HA2 0.214 4.179 3.960 0.008 0.000 0.280 86 G HA3 0.214 4.179 3.960 0.008 0.000 0.280 86 G C 0.806 175.703 174.900 -0.006 0.000 1.386 86 G CA -0.624 44.493 45.100 0.029 0.000 1.047 86 G HN 0.635 nan 8.290 nan 0.000 0.527 87 R N 0.242 120.736 120.500 -0.011 0.000 2.152 87 R HA -0.121 4.224 4.340 0.008 0.000 0.232 87 R C 2.361 178.643 176.300 -0.031 0.000 1.117 87 R CA 1.354 57.444 56.100 -0.017 0.000 0.981 87 R CB -0.163 30.130 30.300 -0.012 0.000 0.870 87 R HN 0.688 nan 8.270 nan 0.000 0.451 88 N N 1.183 119.858 118.700 -0.042 0.000 2.223 88 N HA -0.178 4.567 4.740 0.008 0.000 0.185 88 N C 1.617 177.077 175.510 -0.084 0.000 1.016 88 N CA 1.419 54.436 53.050 -0.055 0.000 0.863 88 N CB -0.209 38.245 38.487 -0.055 0.000 0.983 88 N HN 0.285 nan 8.380 nan 0.000 0.429 89 I N 0.591 121.086 120.570 -0.126 0.000 2.585 89 I HA -0.046 4.128 4.170 0.008 0.000 0.254 89 I C 2.274 178.345 176.117 -0.077 0.000 1.129 89 I CA 0.259 61.456 61.300 -0.172 0.000 1.455 89 I CB -0.051 37.706 38.000 -0.406 0.000 1.111 89 I HN -0.013 nan 8.210 nan 0.000 0.433 90 L N 0.556 121.756 121.223 -0.038 0.000 2.046 90 L HA -0.200 4.145 4.340 0.008 0.000 0.208 90 L C 2.810 179.677 176.870 -0.005 0.000 1.077 90 L CA 2.021 56.857 54.840 -0.007 0.000 0.747 90 L CB -1.326 40.731 42.059 -0.004 0.000 0.896 90 L HN 0.412 nan 8.230 nan 0.000 0.432 91 T N -2.414 112.131 114.554 -0.014 0.000 2.867 91 T HA -0.065 4.290 4.350 0.008 0.000 0.268 91 T C 1.969 176.664 174.700 -0.008 0.000 1.057 91 T CA 0.848 62.944 62.100 -0.008 0.000 1.136 91 T CB -0.324 68.537 68.868 -0.011 0.000 0.874 91 T HN 0.308 nan 8.240 nan 0.000 0.466 92 A N 1.469 124.277 122.820 -0.020 0.000 2.019 92 A HA 0.232 4.557 4.320 0.008 0.000 0.219 92 A C 2.297 179.880 177.584 -0.003 0.000 1.164 92 A CA 1.024 53.049 52.037 -0.019 0.000 0.644 92 A CB -0.756 18.222 19.000 -0.038 0.000 0.805 92 A HN 0.570 nan 8.150 nan 0.000 0.449 93 L N -1.608 119.618 121.223 0.005 0.000 2.509 93 L HA 0.211 4.556 4.340 0.008 0.000 0.222 93 L C 1.611 178.500 176.870 0.032 0.000 1.123 93 L CA 0.547 55.403 54.840 0.027 0.000 0.856 93 L CB -0.180 41.907 42.059 0.046 0.000 0.985 93 L HN 0.544 nan 8.230 nan 0.000 0.456 94 G N 0.828 109.643 108.800 0.024 0.000 2.149 94 G HA2 -0.322 3.643 3.960 0.008 0.000 0.235 94 G HA3 -0.322 3.643 3.960 0.008 0.000 0.235 94 G C 0.121 175.042 174.900 0.036 0.000 1.018 94 G CA 0.221 45.337 45.100 0.027 0.000 0.728 94 G HN 0.259 nan 8.290 nan 0.000 0.508 95 M N 1.346 120.968 119.600 0.038 0.000 2.255 95 M HA 0.581 5.066 4.480 0.008 0.000 0.336 95 M C 0.770 177.091 176.300 0.034 0.000 1.135 95 M CA 0.436 55.765 55.300 0.048 0.000 1.145 95 M CB 0.882 33.510 32.600 0.046 0.000 1.473 95 M HN 0.760 nan 8.290 nan 0.000 0.462 96 S N 3.759 119.483 115.700 0.041 0.000 2.627 96 S HA 0.718 5.193 4.470 0.008 0.000 0.283 96 S C -1.306 173.314 174.600 0.033 0.000 1.127 96 S CA -1.114 57.104 58.200 0.030 0.000 0.863 96 S CB 1.792 65.008 63.200 0.027 0.000 1.121 96 S HN 0.765 nan 8.310 nan 0.000 0.479 97 L N 1.790 123.025 121.223 0.020 0.000 2.305 97 L HA 0.693 5.038 4.340 0.008 0.000 0.284 97 L C -1.404 175.474 176.870 0.014 0.000 1.013 97 L CA -0.158 54.691 54.840 0.016 0.000 0.819 97 L CB 0.749 42.809 42.059 0.002 0.000 1.227 97 L HN 0.871 nan 8.230 nan 0.000 0.417 98 N N 4.329 123.039 118.700 0.017 0.000 2.238 98 N HA 0.695 5.440 4.740 0.008 0.000 0.302 98 N C -1.505 174.010 175.510 0.008 0.000 1.072 98 N CA -0.669 52.390 53.050 0.014 0.000 0.792 98 N CB 2.094 40.594 38.487 0.022 0.000 1.425 98 N HN 0.455 nan 8.380 nan 0.000 0.478 99 L N 0.000 121.226 121.223 0.005 0.000 2.949 99 L HA 0.000 4.345 4.340 0.008 0.000 0.249 99 L CA 0.000 54.842 54.840 0.003 0.000 0.813 99 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502