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 3dll_1_M DATA FIRST_RESID 2 DATA SEQUENCE QTHIKINRGE LLRGIEQDHT RQLPDFRPGD TVRVDTKVRE GNRTRSQAFE DATA SEQUENCE GVVIAINGSG SRKSFTVRKI SFGEGVERVF PFASPLVNQV TIVERGKVRR DATA SEQUENCE AKLYYLRE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.104 176.000 0.174 0.000 1.003 2 Q CA 0.000 55.835 55.803 0.054 0.000 1.022 2 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 3 T N -0.295 114.328 114.554 0.115 0.000 2.875 3 T HA 0.497 4.847 4.350 -0.000 0.000 0.284 3 T C -0.368 174.470 174.700 0.230 0.000 0.995 3 T CA -0.461 61.756 62.100 0.195 0.000 1.060 3 T CB 0.723 69.641 68.868 0.083 0.000 0.967 3 T HN 0.399 nan 8.240 nan 0.000 0.476 4 H N 3.355 122.425 119.070 0.000 0.000 2.369 4 H HA 0.287 4.843 4.556 -0.000 0.000 0.228 4 H C -0.169 175.159 175.328 0.000 0.000 1.548 4 H CA -0.975 55.073 56.048 0.000 0.000 1.275 4 H CB -0.157 29.605 29.762 0.000 0.000 1.549 4 H HN 0.541 nan 8.280 nan 0.000 0.542 5 I N -0.940 119.682 120.570 0.086 0.000 2.720 5 I HA 0.176 4.346 4.170 -0.000 0.000 0.287 5 I C 0.157 176.297 176.117 0.038 0.000 1.090 5 I CA -1.274 60.058 61.300 0.052 0.000 1.384 5 I CB 0.407 38.425 38.000 0.030 0.000 1.420 5 I HN -0.081 nan 8.210 nan 0.000 0.575 6 K N 5.438 125.856 120.400 0.031 0.000 2.349 6 K HA 0.641 4.961 4.320 -0.000 0.000 0.288 6 K C -0.717 175.890 176.600 0.012 0.000 1.058 6 K CA 0.094 56.394 56.287 0.021 0.000 0.953 6 K CB 0.242 32.753 32.500 0.019 0.000 0.997 6 K HN 0.464 nan 8.250 nan 0.000 0.477 7 I N 1.799 122.372 120.570 0.005 0.000 2.842 7 I HA 0.128 4.298 4.170 -0.000 0.000 0.297 7 I C -1.107 175.008 176.117 -0.003 0.000 1.380 7 I CA -0.682 60.619 61.300 0.001 0.000 1.018 7 I CB 2.232 40.231 38.000 -0.001 0.000 1.311 7 I HN 0.574 nan 8.210 nan 0.000 0.439 8 N N 5.074 123.772 118.700 -0.002 0.000 2.678 8 N HA 0.187 4.927 4.740 -0.000 0.000 0.231 8 N C 1.114 176.621 175.510 -0.005 0.000 1.038 8 N CA -0.370 52.677 53.050 -0.004 0.000 0.932 8 N CB 0.783 39.268 38.487 -0.003 0.000 1.176 8 N HN 0.641 nan 8.380 nan 0.000 0.511 9 R N 2.004 122.499 120.500 -0.008 0.000 2.193 9 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 9 R C 1.519 177.815 176.300 -0.006 0.000 1.110 9 R CA 1.311 57.407 56.100 -0.008 0.000 0.988 9 R CB -0.382 29.911 30.300 -0.013 0.000 0.871 9 R HN 0.363 nan 8.270 nan 0.000 0.458 10 G N 1.794 110.590 108.800 -0.007 0.000 2.666 10 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.215 10 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.215 10 G C 1.201 176.099 174.900 -0.003 0.000 1.294 10 G CA 0.980 46.076 45.100 -0.006 0.000 0.811 10 G HN 0.443 nan 8.290 nan 0.000 0.594 11 E N 0.382 120.580 120.200 -0.003 0.000 2.136 11 E HA -0.183 4.167 4.350 -0.000 0.000 0.202 11 E C 2.498 179.098 176.600 0.001 0.000 1.019 11 E CA 1.239 57.638 56.400 -0.001 0.000 0.819 11 E CB -0.539 29.160 29.700 -0.001 0.000 0.739 11 E HN 0.471 nan 8.360 nan 0.000 0.458 12 L N -0.625 120.599 121.223 0.001 0.000 2.012 12 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 12 L C 2.286 179.160 176.870 0.007 0.000 1.073 12 L CA 0.893 55.736 54.840 0.004 0.000 0.748 12 L CB -0.487 41.574 42.059 0.002 0.000 0.891 12 L HN 0.259 nan 8.230 nan 0.000 0.431 13 L N -0.320 120.906 121.223 0.005 0.000 1.943 13 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 13 L C 2.672 179.549 176.870 0.013 0.000 1.074 13 L CA 1.722 56.567 54.840 0.008 0.000 0.759 13 L CB -1.014 41.047 42.059 0.003 0.000 0.888 13 L HN 0.201 nan 8.230 nan 0.000 0.433 14 R N -0.493 120.012 120.500 0.008 0.000 2.226 14 R HA -0.197 4.143 4.340 -0.000 0.000 0.246 14 R C 2.030 178.336 176.300 0.011 0.000 1.161 14 R CA 1.304 57.409 56.100 0.008 0.000 0.997 14 R CB -0.562 29.738 30.300 0.000 0.000 0.870 14 R HN 0.528 nan 8.270 nan 0.000 0.465 15 G N 1.391 110.198 108.800 0.011 0.000 2.484 15 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 15 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 15 G C 1.092 176.005 174.900 0.023 0.000 1.219 15 G CA 0.722 45.828 45.100 0.011 0.000 0.791 15 G HN 0.326 nan 8.290 nan 0.000 0.550 16 I N 1.099 121.691 120.570 0.037 0.000 3.309 16 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 16 I C 1.103 177.285 176.117 0.109 0.000 1.221 16 I CA 0.609 61.952 61.300 0.070 0.000 1.575 16 I CB -0.117 37.916 38.000 0.055 0.000 1.254 16 I HN 0.417 nan 8.210 nan 0.000 0.600 17 E N 1.468 121.723 120.200 0.093 0.000 2.267 17 E HA -0.059 4.291 4.350 -0.000 0.000 0.186 17 E C 0.879 177.516 176.600 0.062 0.000 0.954 17 E CA 0.024 56.497 56.400 0.121 0.000 1.414 17 E CB 0.204 29.944 29.700 0.067 0.000 2.698 17 E HN 0.618 nan 8.360 nan 0.000 0.927 18 Q N 0.804 120.609 119.800 0.007 0.000 2.294 18 Q HA 0.140 4.480 4.340 -0.000 0.000 0.256 18 Q C -0.332 175.614 176.000 -0.090 0.000 0.907 18 Q CA 0.353 56.141 55.803 -0.026 0.000 0.954 18 Q CB 0.250 28.975 28.738 -0.021 0.000 1.102 18 Q HN 0.094 nan 8.270 nan 0.000 0.429 19 D N -0.003 120.287 120.400 -0.184 0.000 2.525 19 D HA 0.060 4.700 4.640 -0.000 0.000 0.231 19 D C -0.146 175.609 176.300 -0.908 0.000 1.216 19 D CA -0.096 53.616 54.000 -0.479 0.000 0.813 19 D CB 0.650 41.138 40.800 -0.520 0.000 1.108 19 D HN 0.431 nan 8.370 nan 0.000 0.524 20 H N 0.345 119.423 119.070 0.014 0.000 3.083 20 H HA 0.262 4.818 4.556 -0.000 0.000 0.217 20 H C -0.659 174.683 175.328 0.022 0.000 1.397 20 H CA -0.047 56.014 56.048 0.021 0.000 1.248 20 H CB 0.591 30.363 29.762 0.018 0.000 2.199 20 H HN -0.191 nan 8.280 nan 0.000 0.521 21 T N 1.571 116.152 114.554 0.045 0.000 2.937 21 T HA 0.393 4.743 4.350 -0.000 0.000 0.297 21 T C -0.156 174.570 174.700 0.043 0.000 0.991 21 T CA -0.556 61.571 62.100 0.045 0.000 0.990 21 T CB 2.275 71.154 68.868 0.018 0.000 0.991 21 T HN 0.335 nan 8.240 nan 0.000 0.440 22 R N 1.991 122.542 120.500 0.085 0.000 2.854 22 R HA 0.514 4.854 4.340 -0.000 0.000 0.271 22 R C -0.958 175.416 176.300 0.124 0.000 0.996 22 R CA -0.672 55.478 56.100 0.084 0.000 0.961 22 R CB 1.410 31.765 30.300 0.093 0.000 1.182 22 R HN 0.493 nan 8.270 nan 0.000 0.479 23 Q N 3.870 123.705 119.800 0.057 0.000 2.788 23 Q HA 0.252 4.592 4.340 -0.000 0.000 0.261 23 Q C -0.244 175.717 176.000 -0.065 0.000 1.029 23 Q CA -0.335 55.493 55.803 0.042 0.000 0.848 23 Q CB 0.985 29.730 28.738 0.012 0.000 1.185 23 Q HN 0.506 nan 8.270 nan 0.000 0.482 24 L N 0.286 121.380 121.223 -0.216 0.000 2.332 24 L HA 0.162 4.502 4.340 -0.000 0.000 0.219 24 L C -1.604 175.141 176.870 -0.208 0.000 1.199 24 L CA -1.304 53.357 54.840 -0.298 0.000 0.830 24 L CB -0.915 40.786 42.059 -0.596 0.000 1.192 24 L HN 0.243 nan 8.230 nan 0.000 0.571 25 P HA 0.016 nan 4.420 nan 0.000 0.288 25 P C -0.260 176.917 177.300 -0.205 0.000 1.291 25 P CA -0.405 62.645 63.100 -0.084 0.000 0.766 25 P CB 0.310 32.029 31.700 0.032 0.000 1.242 26 D N -0.319 119.990 120.400 -0.153 0.000 2.099 26 D HA 0.017 4.657 4.640 -0.000 0.000 0.278 26 D C 0.020 175.957 176.300 -0.604 0.000 1.140 26 D CA 0.299 54.123 54.000 -0.293 0.000 0.894 26 D CB -0.629 40.099 40.800 -0.119 0.000 0.945 26 D HN 0.425 nan 8.370 nan 0.000 0.338 27 F N -1.268 118.695 119.950 0.021 0.000 2.122 27 F HA -0.160 4.367 4.527 -0.000 0.000 0.483 27 F C 0.148 175.988 175.800 0.067 0.000 1.256 27 F CA -0.189 57.837 58.000 0.043 0.000 1.544 27 F CB -0.864 38.168 39.000 0.053 0.000 2.639 27 F HN 0.261 nan 8.300 nan 0.000 0.704 28 R N 0.804 121.507 120.500 0.339 0.000 2.243 28 R HA 0.512 4.852 4.340 -0.000 0.000 0.193 28 R C -2.257 174.188 176.300 0.240 0.000 0.933 28 R CA 0.630 56.869 56.100 0.231 0.000 1.105 28 R CB 0.209 30.579 30.300 0.116 0.000 1.169 28 R HN 0.616 nan 8.270 nan 0.000 0.599 29 P HA 0.297 nan 4.420 nan 0.000 0.305 29 P C -1.936 175.407 177.300 0.073 0.000 1.106 29 P CA -0.397 62.760 63.100 0.095 0.000 1.453 29 P CB 2.009 33.744 31.700 0.058 0.000 2.029 30 G N 0.421 109.234 108.800 0.021 0.000 2.862 30 G HA2 0.061 4.021 3.960 -0.000 0.000 0.686 30 G HA3 0.061 4.021 3.960 -0.000 0.000 0.686 30 G C -0.845 174.039 174.900 -0.027 0.000 1.134 30 G CA -0.337 44.769 45.100 0.010 0.000 0.791 30 G HN 0.771 nan 8.290 nan 0.000 0.592 31 D N 0.544 120.919 120.400 -0.042 0.000 2.506 31 D HA 0.470 5.110 4.640 -0.000 0.000 0.234 31 D C 0.772 177.010 176.300 -0.103 0.000 1.143 31 D CA 0.759 54.714 54.000 -0.074 0.000 0.871 31 D CB 1.186 41.958 40.800 -0.047 0.000 1.190 31 D HN 0.590 nan 8.370 nan 0.000 0.459 32 T N 0.083 114.537 114.554 -0.166 0.000 2.887 32 T HA 0.599 4.949 4.350 -0.000 0.000 0.292 32 T C -1.490 173.128 174.700 -0.138 0.000 1.087 32 T CA -0.814 61.162 62.100 -0.207 0.000 1.009 32 T CB 1.415 70.011 68.868 -0.454 0.000 1.203 32 T HN 0.218 nan 8.240 nan 0.000 0.518 33 V N 2.780 122.629 119.914 -0.109 0.000 2.623 33 V HA 0.598 4.718 4.120 -0.000 0.000 0.304 33 V C -0.460 175.587 176.094 -0.079 0.000 1.054 33 V CA -0.907 61.357 62.300 -0.060 0.000 0.882 33 V CB 1.880 33.682 31.823 -0.036 0.000 1.002 33 V HN 0.877 nan 8.190 nan 0.000 0.424 34 R N 4.360 124.811 120.500 -0.080 0.000 2.295 34 R HA 0.754 5.094 4.340 -0.000 0.000 0.324 34 R C -0.891 175.376 176.300 -0.054 0.000 0.968 34 R CA -0.421 55.598 56.100 -0.135 0.000 0.837 34 R CB 1.752 31.834 30.300 -0.365 0.000 1.133 34 R HN 0.634 nan 8.270 nan 0.000 0.450 35 V N 1.134 121.022 119.914 -0.043 0.000 2.472 35 V HA 0.662 4.782 4.120 -0.000 0.000 0.290 35 V C -0.869 175.231 176.094 0.010 0.000 1.037 35 V CA -0.544 61.754 62.300 -0.002 0.000 0.908 35 V CB 1.379 33.200 31.823 -0.004 0.000 0.985 35 V HN 0.993 nan 8.190 nan 0.000 0.454 36 D N 1.483 121.915 120.400 0.053 0.000 2.570 36 D HA 0.541 5.181 4.640 -0.000 0.000 0.244 36 D C -0.497 175.854 176.300 0.085 0.000 1.178 36 D CA -0.551 53.501 54.000 0.086 0.000 0.881 36 D CB 1.872 42.773 40.800 0.168 0.000 1.453 36 D HN 0.523 nan 8.370 nan 0.000 0.447 37 T N 0.382 114.988 114.554 0.086 0.000 2.913 37 T HA 0.380 4.729 4.350 -0.000 0.000 0.287 37 T C 0.114 174.860 174.700 0.078 0.000 1.008 37 T CA -0.608 61.534 62.100 0.070 0.000 1.067 37 T CB 0.749 69.652 68.868 0.059 0.000 0.996 37 T HN 0.247 nan 8.240 nan 0.000 0.513 38 K N 2.753 123.189 120.400 0.060 0.000 3.278 38 K HA 0.166 4.486 4.320 -0.000 0.000 0.200 38 K C 1.470 178.096 176.600 0.042 0.000 1.107 38 K CA -0.012 56.309 56.287 0.057 0.000 0.923 38 K CB 0.301 32.833 32.500 0.054 0.000 0.787 38 K HN 0.491 nan 8.250 nan 0.000 0.481 39 V N -1.163 118.775 119.914 0.040 0.000 2.794 39 V HA -0.128 3.992 4.120 -0.000 0.000 0.260 39 V C 1.082 177.193 176.094 0.028 0.000 1.103 39 V CA 0.978 63.297 62.300 0.031 0.000 1.125 39 V CB -0.633 31.208 31.823 0.030 0.000 0.702 39 V HN 0.223 nan 8.190 nan 0.000 0.494 40 R N 2.219 122.738 120.500 0.033 0.000 4.432 40 R HA 0.162 4.502 4.340 -0.000 0.000 0.165 40 R C -0.049 176.265 176.300 0.023 0.000 1.929 40 R CA 0.495 56.611 56.100 0.028 0.000 1.469 40 R CB -1.147 29.173 30.300 0.033 0.000 1.368 40 R HN 0.769 nan 8.270 nan 0.000 0.811 41 E N -0.243 119.969 120.200 0.020 0.000 2.931 41 E HA 0.102 4.452 4.350 -0.000 0.000 0.327 41 E C 0.001 176.609 176.600 0.013 0.000 1.078 41 E CA -0.016 56.394 56.400 0.015 0.000 0.974 41 E CB 0.722 30.432 29.700 0.016 0.000 1.338 41 E HN 0.597 nan 8.360 nan 0.000 0.395 42 G N 1.806 110.614 108.800 0.012 0.000 2.791 42 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.256 42 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.256 42 G C 0.574 175.482 174.900 0.012 0.000 1.380 42 G CA 0.402 45.508 45.100 0.011 0.000 0.904 42 G HN 0.614 nan 8.290 nan 0.000 0.563 43 N N -0.420 118.287 118.700 0.011 0.000 2.310 43 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 43 N C 1.441 176.959 175.510 0.013 0.000 1.001 43 N CA 1.474 54.531 53.050 0.012 0.000 0.890 43 N CB -0.041 38.452 38.487 0.010 0.000 0.972 43 N HN 0.676 nan 8.380 nan 0.000 0.445 44 R N 0.740 121.248 120.500 0.012 0.000 2.370 44 R HA 0.038 4.378 4.340 -0.000 0.000 0.309 44 R C -1.037 175.273 176.300 0.016 0.000 1.059 44 R CA 0.319 56.427 56.100 0.013 0.000 0.981 44 R CB 0.573 30.880 30.300 0.011 0.000 0.972 44 R HN -0.033 nan 8.270 nan 0.000 0.437 45 T N 5.931 120.496 114.554 0.017 0.000 3.029 45 T HA 0.204 4.554 4.350 -0.000 0.000 0.346 45 T C 0.173 174.887 174.700 0.022 0.000 1.211 45 T CA -0.426 61.687 62.100 0.022 0.000 1.009 45 T CB 0.365 69.247 68.868 0.022 0.000 1.084 45 T HN 0.564 nan 8.240 nan 0.000 0.536 46 R N 2.042 122.556 120.500 0.024 0.000 2.584 46 R HA 0.582 4.922 4.340 -0.000 0.000 0.253 46 R C -0.342 175.977 176.300 0.031 0.000 1.251 46 R CA -0.431 55.684 56.100 0.024 0.000 1.129 46 R CB 0.475 30.789 30.300 0.023 0.000 1.239 46 R HN 0.580 nan 8.270 nan 0.000 0.595 47 S N 0.318 116.036 115.700 0.031 0.000 2.614 47 S HA 0.223 4.693 4.470 -0.000 0.000 0.259 47 S C -0.985 173.637 174.600 0.037 0.000 1.118 47 S CA -1.010 57.213 58.200 0.038 0.000 1.065 47 S CB 1.471 64.690 63.200 0.031 0.000 1.121 47 S HN 0.645 nan 8.310 nan 0.000 0.458 48 Q N 1.339 121.171 119.800 0.053 0.000 2.308 48 Q HA 0.776 5.116 4.340 -0.000 0.000 0.207 48 Q C -0.379 175.653 176.000 0.053 0.000 1.035 48 Q CA -0.539 55.292 55.803 0.048 0.000 1.008 48 Q CB 1.260 30.038 28.738 0.066 0.000 1.168 48 Q HN 1.046 nan 8.270 nan 0.000 0.565 49 A N 1.376 124.217 122.820 0.035 0.000 2.599 49 A HA 0.383 4.703 4.320 -0.000 0.000 0.281 49 A C -1.492 176.114 177.584 0.037 0.000 1.137 49 A CA -0.531 51.528 52.037 0.038 0.000 0.767 49 A CB 0.182 19.185 19.000 0.005 0.000 1.266 49 A HN 0.659 nan 8.150 nan 0.000 0.420 50 F N 1.577 121.535 119.950 0.014 0.000 2.403 50 F HA 0.531 5.058 4.527 -0.000 0.000 0.320 50 F C 0.760 176.534 175.800 -0.044 0.000 1.176 50 F CA 0.975 58.989 58.000 0.023 0.000 1.206 50 F CB 1.007 40.077 39.000 0.116 0.000 1.235 50 F HN 0.666 nan 8.300 nan 0.000 0.565 51 E N 2.256 122.712 120.200 0.427 0.000 2.651 51 E HA 0.515 4.865 4.350 -0.000 0.000 0.360 51 E C -1.253 175.447 176.600 0.166 0.000 0.932 51 E CA -0.394 56.113 56.400 0.178 0.000 0.761 51 E CB 0.705 30.424 29.700 0.031 0.000 1.462 51 E HN 0.886 nan 8.360 nan 0.000 0.392 52 G N 1.200 110.065 108.800 0.109 0.000 2.489 52 G HA2 0.432 4.392 3.960 -0.000 0.000 0.291 52 G HA3 0.432 4.392 3.960 -0.000 0.000 0.291 52 G C -0.677 174.189 174.900 -0.056 0.000 1.487 52 G CA -0.241 44.887 45.100 0.047 0.000 0.795 52 G HN 0.568 nan 8.290 nan 0.000 0.513 53 V N -0.556 119.322 119.914 -0.059 0.000 3.099 53 V HA 0.015 4.135 4.120 -0.000 0.000 0.283 53 V C 0.868 176.878 176.094 -0.141 0.000 1.363 53 V CA 0.201 62.448 62.300 -0.088 0.000 1.422 53 V CB 1.103 32.883 31.823 -0.071 0.000 0.944 53 V HN 0.671 nan 8.190 nan 0.000 0.527 54 V N 5.828 125.661 119.914 -0.135 0.000 2.350 54 V HA 0.370 4.489 4.120 -0.000 0.000 0.276 54 V C 0.626 176.683 176.094 -0.062 0.000 1.028 54 V CA -0.046 62.172 62.300 -0.138 0.000 0.860 54 V CB 1.378 33.147 31.823 -0.091 0.000 0.990 54 V HN 0.761 nan 8.190 nan 0.000 0.453 55 I N 4.058 124.576 120.570 -0.088 0.000 3.877 55 I HA 0.848 5.018 4.170 -0.000 0.000 0.332 55 I C 0.109 176.155 176.117 -0.118 0.000 1.525 55 I CA -0.072 61.159 61.300 -0.114 0.000 1.146 55 I CB 0.341 38.251 38.000 -0.149 0.000 1.137 55 I HN 0.576 nan 8.210 nan 0.000 0.424 56 A N 2.274 125.097 122.820 0.005 0.000 2.598 56 A HA 0.473 4.793 4.320 -0.000 0.000 0.302 56 A C -0.885 176.803 177.584 0.173 0.000 0.955 56 A CA -0.472 51.587 52.037 0.038 0.000 0.734 56 A CB -0.231 18.762 19.000 -0.011 0.000 1.192 56 A HN 0.660 nan 8.150 nan 0.000 0.391 57 I N -0.224 120.441 120.570 0.158 0.000 2.953 57 I HA 0.402 4.572 4.170 -0.000 0.000 0.325 57 I C -0.310 175.855 176.117 0.080 0.000 1.421 57 I CA -0.693 60.718 61.300 0.186 0.000 0.845 57 I CB 0.286 38.415 38.000 0.216 0.000 2.186 57 I HN 0.369 nan 8.210 nan 0.000 0.604 58 N N 2.799 121.545 118.700 0.077 0.000 2.395 58 N HA 0.589 5.329 4.740 -0.000 0.000 0.246 58 N C 0.500 176.007 175.510 -0.006 0.000 1.246 58 N CA 0.982 54.056 53.050 0.039 0.000 0.879 58 N CB 0.714 39.233 38.487 0.053 0.000 1.098 58 N HN 0.858 nan 8.380 nan 0.000 0.444 59 G N -1.365 107.414 108.800 -0.035 0.000 2.406 59 G HA2 0.386 4.346 3.960 -0.000 0.000 0.680 59 G HA3 0.386 4.346 3.960 -0.000 0.000 0.680 59 G C -0.988 173.845 174.900 -0.113 0.000 1.338 59 G CA -0.304 44.747 45.100 -0.082 0.000 0.941 59 G HN 1.252 nan 8.290 nan 0.000 0.633 60 S N -0.786 114.846 115.700 -0.113 0.000 2.703 60 S HA 0.970 5.440 4.470 -0.000 0.000 0.273 60 S C 1.272 175.820 174.600 -0.087 0.000 1.178 60 S CA 0.673 58.811 58.200 -0.105 0.000 0.838 60 S CB 1.012 64.173 63.200 -0.064 0.000 1.178 60 S HN 3.051 nan 8.310 nan 0.000 0.494 61 G N 1.956 110.719 108.800 -0.062 0.000 2.627 61 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.312 61 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.312 61 G C 1.159 176.041 174.900 -0.031 0.000 1.299 61 G CA 2.005 47.084 45.100 -0.034 0.000 0.989 61 G HN 2.270 nan 8.290 nan 0.000 0.547 62 S N -0.232 115.469 115.700 0.002 0.000 2.489 62 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 62 S C 2.084 176.683 174.600 -0.003 0.000 0.995 62 S CA 1.476 59.694 58.200 0.030 0.000 0.934 62 S CB -0.012 63.229 63.200 0.068 0.000 0.771 62 S HN 0.712 nan 8.310 nan 0.000 0.522 63 R N 1.149 121.631 120.500 -0.030 0.000 2.240 63 R HA 0.245 4.585 4.340 -0.000 0.000 0.203 63 R C 0.929 177.176 176.300 -0.090 0.000 1.011 63 R CA 0.200 56.276 56.100 -0.041 0.000 1.007 63 R CB -0.093 30.187 30.300 -0.033 0.000 0.911 63 R HN 0.363 nan 8.270 nan 0.000 0.468 64 K N 1.841 122.138 120.400 -0.171 0.000 2.518 64 K HA -0.049 4.271 4.320 -0.000 0.000 0.276 64 K C -0.248 176.117 176.600 -0.391 0.000 0.974 64 K CA 0.738 56.828 56.287 -0.329 0.000 0.986 64 K CB 0.439 32.623 32.500 -0.526 0.000 0.901 64 K HN 0.140 nan 8.250 nan 0.000 0.497 65 S N 2.810 118.319 115.700 -0.318 0.000 2.727 65 S HA 0.717 5.187 4.470 -0.000 0.000 0.278 65 S C -0.947 173.840 174.600 0.311 0.000 1.186 65 S CA -1.102 57.102 58.200 0.007 0.000 0.836 65 S CB 1.044 64.329 63.200 0.142 0.000 1.186 65 S HN 0.673 nan 8.310 nan 0.000 0.499 66 F N -1.451 118.675 119.950 0.293 0.000 2.693 66 F HA 0.808 5.335 4.527 -0.000 0.000 0.309 66 F C -1.221 174.719 175.800 0.234 0.000 1.129 66 F CA -0.994 57.192 58.000 0.309 0.000 0.948 66 F CB 1.515 40.837 39.000 0.537 0.000 1.315 66 F HN 0.621 nan 8.300 nan 0.000 0.447 67 T N 2.035 116.594 114.554 0.007 0.000 2.912 67 T HA 0.660 5.010 4.350 -0.000 0.000 0.288 67 T C -0.953 173.559 174.700 -0.314 0.000 1.030 67 T CA -0.643 61.353 62.100 -0.173 0.000 1.020 67 T CB 2.024 70.871 68.868 -0.035 0.000 1.056 67 T HN 0.849 nan 8.240 nan 0.000 0.480 68 V N 0.759 120.458 119.914 -0.358 0.000 2.686 68 V HA 0.729 4.849 4.120 -0.000 0.000 0.306 68 V C -0.417 175.539 176.094 -0.230 0.000 1.065 68 V CA -1.190 60.907 62.300 -0.337 0.000 0.894 68 V CB 1.906 33.446 31.823 -0.472 0.000 1.004 68 V HN 0.670 nan 8.190 nan 0.000 0.424 69 R N 2.374 122.809 120.500 -0.108 0.000 2.541 69 R HA 0.728 5.068 4.340 -0.000 0.000 0.254 69 R C -0.607 175.738 176.300 0.076 0.000 1.130 69 R CA -0.702 55.386 56.100 -0.019 0.000 1.152 69 R CB 1.442 31.732 30.300 -0.016 0.000 1.222 69 R HN 0.965 nan 8.270 nan 0.000 0.579 70 K N 0.598 121.085 120.400 0.145 0.000 2.653 70 K HA 0.236 4.556 4.320 -0.000 0.000 0.274 70 K C -1.659 175.006 176.600 0.108 0.000 0.974 70 K CA -0.459 55.941 56.287 0.187 0.000 0.868 70 K CB 1.274 34.045 32.500 0.451 0.000 1.408 70 K HN 0.455 nan 8.250 nan 0.000 0.397 71 I N 3.484 124.080 120.570 0.042 0.000 2.405 71 I HA 0.154 4.324 4.170 -0.000 0.000 0.280 71 I C -0.403 175.699 176.117 -0.024 0.000 1.027 71 I CA -0.553 60.759 61.300 0.020 0.000 1.161 71 I CB 1.664 39.667 38.000 0.004 0.000 1.300 71 I HN 0.561 nan 8.210 nan 0.000 0.463 72 S N 7.011 122.717 115.700 0.009 0.000 2.601 72 S HA 0.588 5.058 4.470 -0.000 0.000 0.312 72 S C -0.461 174.271 174.600 0.221 0.000 1.107 72 S CA -0.329 57.852 58.200 -0.032 0.000 1.129 72 S CB 0.066 63.266 63.200 0.000 0.000 0.982 72 S HN 0.459 nan 8.310 nan 0.000 0.469 73 F N 2.286 122.217 119.950 -0.032 0.000 2.160 73 F HA -0.068 4.459 4.527 -0.000 0.000 0.416 73 F C 1.589 177.379 175.800 -0.016 0.000 1.174 73 F CA 0.824 58.810 58.000 -0.024 0.000 1.373 73 F CB -1.613 37.371 39.000 -0.026 0.000 2.115 73 F HN 1.236 nan 8.300 nan 0.000 0.747 74 G N 1.178 110.064 108.800 0.142 0.000 2.879 74 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.353 74 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.353 74 G C 0.330 175.275 174.900 0.076 0.000 1.182 74 G CA 0.642 45.794 45.100 0.088 0.000 0.957 74 G HN 0.842 nan 8.290 nan 0.000 0.587 75 E N 2.410 122.654 120.200 0.074 0.000 2.696 75 E HA 0.263 4.613 4.350 -0.000 0.000 0.270 75 E C 0.840 177.479 176.600 0.066 0.000 0.958 75 E CA 1.000 57.435 56.400 0.059 0.000 0.964 75 E CB -0.339 29.390 29.700 0.050 0.000 0.948 75 E HN 0.906 nan 8.360 nan 0.000 0.472 76 G N 0.565 109.397 108.800 0.053 0.000 2.451 76 G HA2 0.511 4.471 3.960 -0.000 0.000 0.303 76 G HA3 0.511 4.471 3.960 -0.000 0.000 0.303 76 G C -0.733 174.213 174.900 0.076 0.000 1.166 76 G CA -0.507 44.628 45.100 0.059 0.000 0.884 76 G HN 0.276 nan 8.290 nan 0.000 0.514 77 V N 0.514 120.494 119.914 0.110 0.000 2.932 77 V HA 0.449 4.569 4.120 -0.000 0.000 0.307 77 V C -0.719 175.465 176.094 0.151 0.000 1.147 77 V CA -0.895 61.495 62.300 0.149 0.000 0.951 77 V CB 2.071 34.033 31.823 0.231 0.000 1.031 77 V HN 0.859 nan 8.190 nan 0.000 0.426 78 E N 3.296 123.531 120.200 0.059 0.000 2.238 78 E HA 0.715 5.065 4.350 -0.000 0.000 0.267 78 E C -1.166 175.348 176.600 -0.143 0.000 0.887 78 E CA -1.051 55.315 56.400 -0.056 0.000 0.769 78 E CB 2.669 32.344 29.700 -0.042 0.000 1.187 78 E HN 0.367 nan 8.360 nan 0.000 0.416 79 R N 0.951 121.241 120.500 -0.352 0.000 2.795 79 R HA 0.566 4.906 4.340 -0.000 0.000 0.275 79 R C -1.211 174.806 176.300 -0.473 0.000 0.981 79 R CA -0.972 54.840 56.100 -0.481 0.000 0.917 79 R CB 2.120 31.933 30.300 -0.811 0.000 1.202 79 R HN 0.309 nan 8.270 nan 0.000 0.469 80 V N 3.238 122.859 119.914 -0.488 0.000 2.407 80 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 80 V C -0.758 175.162 176.094 -0.290 0.000 1.018 80 V CA -0.732 61.413 62.300 -0.257 0.000 0.842 80 V CB 1.116 32.875 31.823 -0.107 0.000 0.996 80 V HN 0.478 nan 8.190 nan 0.000 0.426 81 F N 5.336 125.414 119.950 0.213 0.000 2.450 81 F HA 0.632 5.159 4.527 0.000 0.000 0.332 81 F C -2.457 173.611 175.800 0.445 0.000 1.093 81 F CA -2.765 55.465 58.000 0.385 0.000 1.003 81 F CB 2.181 41.562 39.000 0.636 0.000 1.151 81 F HN 0.266 nan 8.300 nan 0.000 0.474 82 P HA 0.212 nan 4.420 nan 0.000 0.285 82 P C 0.387 177.918 177.300 0.384 0.000 1.448 82 P CA -0.355 62.928 63.100 0.306 0.000 0.953 82 P CB 0.159 31.972 31.700 0.189 0.000 1.175 83 F N 2.285 122.264 119.950 0.049 0.000 2.127 83 F HA -0.291 4.236 4.527 0.000 0.000 0.299 83 F C 2.163 177.973 175.800 0.017 0.000 1.068 83 F CA 1.737 59.715 58.000 -0.036 0.000 1.263 83 F CB -1.787 37.154 39.000 -0.098 0.000 1.016 83 F HN 0.285 nan 8.300 nan 0.000 0.491 84 A N -1.032 121.935 122.820 0.246 0.000 2.178 84 A HA 0.057 4.377 4.320 -0.000 0.000 0.211 84 A C 1.416 179.091 177.584 0.151 0.000 1.157 84 A CA 0.551 52.688 52.037 0.167 0.000 0.780 84 A CB -0.623 18.464 19.000 0.145 0.000 0.828 84 A HN 0.204 nan 8.150 nan 0.000 0.476 85 S N 0.589 116.394 115.700 0.175 0.000 2.563 85 S HA 0.141 4.611 4.470 -0.000 0.000 0.294 85 S C -1.619 173.063 174.600 0.137 0.000 1.279 85 S CA -0.609 57.686 58.200 0.159 0.000 1.069 85 S CB 0.574 63.897 63.200 0.205 0.000 0.828 85 S HN 0.190 nan 8.310 nan 0.000 0.497 86 P HA 0.175 nan 4.420 nan 0.000 0.245 86 P C 0.391 177.746 177.300 0.092 0.000 1.212 86 P CA 0.479 63.633 63.100 0.091 0.000 0.774 86 P CB 0.130 31.878 31.700 0.079 0.000 0.999 87 L N -0.848 120.446 121.223 0.119 0.000 2.791 87 L HA 0.164 4.504 4.340 -0.000 0.000 0.239 87 L C -0.263 176.697 176.870 0.149 0.000 1.203 87 L CA -0.079 54.835 54.840 0.125 0.000 1.002 87 L CB 0.447 42.587 42.059 0.134 0.000 1.295 87 L HN -0.254 nan 8.230 nan 0.000 0.504 88 V N -0.859 119.132 119.914 0.129 0.000 2.340 88 V HA 0.191 4.311 4.120 -0.000 0.000 0.277 88 V C 0.603 176.721 176.094 0.040 0.000 1.017 88 V CA -0.532 61.824 62.300 0.093 0.000 0.820 88 V CB 1.215 33.093 31.823 0.092 0.000 1.028 88 V HN 0.146 nan 8.190 nan 0.000 0.436 89 N N 2.980 121.696 118.700 0.027 0.000 2.051 89 N HA -0.066 4.674 4.740 -0.000 0.000 0.192 89 N C 0.616 176.117 175.510 -0.015 0.000 1.049 89 N CA 1.461 54.517 53.050 0.011 0.000 0.845 89 N CB 0.298 38.793 38.487 0.012 0.000 1.031 89 N HN 0.809 nan 8.380 nan 0.000 0.425 90 Q N -0.499 119.282 119.800 -0.032 0.000 2.353 90 Q HA 0.392 4.732 4.340 -0.000 0.000 0.275 90 Q C -1.457 174.497 176.000 -0.077 0.000 1.029 90 Q CA -0.731 55.039 55.803 -0.054 0.000 0.848 90 Q CB 1.693 30.408 28.738 -0.038 0.000 1.390 90 Q HN -0.111 nan 8.270 nan 0.000 0.401 91 V N 1.464 121.318 119.914 -0.100 0.000 2.630 91 V HA 0.808 4.928 4.120 -0.000 0.000 0.305 91 V C -0.061 175.997 176.094 -0.060 0.000 1.046 91 V CA -0.223 62.016 62.300 -0.103 0.000 0.934 91 V CB 1.712 33.454 31.823 -0.135 0.000 1.003 91 V HN 0.977 nan 8.190 nan 0.000 0.451 92 T N 3.606 118.129 114.554 -0.052 0.000 2.982 92 T HA 0.509 4.859 4.350 -0.000 0.000 0.321 92 T C -0.893 173.793 174.700 -0.022 0.000 1.229 92 T CA -0.557 61.529 62.100 -0.022 0.000 1.044 92 T CB 1.064 69.917 68.868 -0.025 0.000 1.184 92 T HN 0.406 nan 8.240 nan 0.000 0.477 93 I N 5.345 125.926 120.570 0.019 0.000 2.483 93 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 93 I C 1.749 177.865 176.117 -0.001 0.000 1.112 93 I CA -0.352 60.961 61.300 0.022 0.000 1.350 93 I CB 0.969 39.016 38.000 0.078 0.000 1.419 93 I HN 0.519 nan 8.210 nan 0.000 0.523 94 V N 6.037 125.936 119.914 -0.025 0.000 2.343 94 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 94 V C 0.805 176.894 176.094 -0.008 0.000 1.051 94 V CA 1.823 64.110 62.300 -0.022 0.000 1.036 94 V CB -0.593 31.210 31.823 -0.034 0.000 0.654 94 V HN 1.032 nan 8.190 nan 0.000 0.451 95 E N -1.687 118.512 120.200 -0.001 0.000 2.412 95 E HA 0.236 4.586 4.350 -0.000 0.000 0.283 95 E C -1.141 175.475 176.600 0.026 0.000 1.160 95 E CA -0.841 55.567 56.400 0.012 0.000 0.918 95 E CB 0.548 30.251 29.700 0.005 0.000 1.194 95 E HN 0.132 nan 8.360 nan 0.000 0.428 96 R N 0.892 121.414 120.500 0.036 0.000 2.410 96 R HA 0.639 4.979 4.340 -0.000 0.000 0.288 96 R C 0.122 176.446 176.300 0.039 0.000 1.051 96 R CA -0.028 56.102 56.100 0.051 0.000 1.021 96 R CB 1.652 31.984 30.300 0.052 0.000 1.032 96 R HN 0.596 nan 8.270 nan 0.000 0.481 97 G N 0.877 109.705 108.800 0.047 0.000 2.600 97 G HA2 0.398 4.358 3.960 -0.000 0.000 0.303 97 G HA3 0.398 4.358 3.960 -0.000 0.000 0.303 97 G C -1.254 173.672 174.900 0.043 0.000 1.253 97 G CA -0.464 44.659 45.100 0.039 0.000 0.974 97 G HN 0.246 nan 8.290 nan 0.000 0.483 98 K N 0.646 121.070 120.400 0.039 0.000 2.473 98 K HA 0.557 4.877 4.320 -0.000 0.000 0.246 98 K C -0.518 176.111 176.600 0.048 0.000 1.011 98 K CA -0.565 55.745 56.287 0.040 0.000 0.984 98 K CB 0.762 33.280 32.500 0.031 0.000 1.250 98 K HN 0.341 nan 8.250 nan 0.000 0.454 99 V N 3.854 123.801 119.914 0.055 0.000 3.842 99 V HA 0.589 4.709 4.120 -0.000 0.000 0.281 99 V C 0.062 176.188 176.094 0.053 0.000 1.228 99 V CA -0.406 61.938 62.300 0.072 0.000 0.897 99 V CB 1.347 33.223 31.823 0.088 0.000 1.257 99 V HN 0.846 nan 8.190 nan 0.000 0.451 100 R N 0.488 121.020 120.500 0.054 0.000 2.486 100 R HA 0.274 4.614 4.340 -0.000 0.000 0.388 100 R C -0.701 175.613 176.300 0.022 0.000 0.810 100 R CA -0.286 55.830 56.100 0.026 0.000 1.057 100 R CB 0.538 30.841 30.300 0.006 0.000 1.670 100 R HN 0.652 nan 8.270 nan 0.000 0.551 101 R N -1.207 119.319 120.500 0.044 0.000 2.795 101 R HA 0.579 4.919 4.340 -0.000 0.000 0.268 101 R C -0.293 176.029 176.300 0.036 0.000 1.041 101 R CA -0.665 55.459 56.100 0.040 0.000 0.927 101 R CB 0.961 31.299 30.300 0.062 0.000 1.235 101 R HN -0.039 nan 8.270 nan 0.000 0.463 102 A N 0.305 123.137 122.820 0.020 0.000 2.430 102 A HA 0.208 4.528 4.320 -0.000 0.000 0.243 102 A C 0.703 178.263 177.584 -0.040 0.000 1.254 102 A CA 0.410 52.453 52.037 0.009 0.000 0.914 102 A CB 0.033 19.043 19.000 0.016 0.000 0.998 102 A HN 0.500 nan 8.150 nan 0.000 0.515 103 K N -1.942 118.407 120.400 -0.086 0.000 2.506 103 K HA 0.548 4.868 4.320 -0.000 0.000 0.237 103 K C 0.640 177.006 176.600 -0.390 0.000 1.276 103 K CA 0.489 56.582 56.287 -0.323 0.000 0.753 103 K CB 0.225 32.476 32.500 -0.415 0.000 1.627 103 K HN 0.094 nan 8.250 nan 0.000 0.397 104 L N -1.104 120.001 121.223 -0.197 0.000 2.299 104 L HA -0.253 4.087 4.340 -0.000 0.000 0.474 104 L C 1.249 177.859 176.870 -0.433 0.000 0.727 104 L CA 1.088 55.752 54.840 -0.294 0.000 2.891 104 L CB -1.743 40.116 42.059 -0.334 0.000 0.888 104 L HN 0.230 nan 8.230 nan 0.000 0.680 105 Y N 0.709 120.966 120.300 -0.072 0.000 2.261 105 Y HA -0.408 4.142 4.550 -0.000 0.000 0.264 105 Y C 2.617 178.459 175.900 -0.097 0.000 1.313 105 Y CA 2.895 60.960 58.100 -0.058 0.000 1.079 105 Y CB -1.908 36.569 38.460 0.029 0.000 0.888 105 Y HN 0.693 nan 8.280 nan 0.000 0.523 106 Y N -1.683 118.720 120.300 0.172 0.000 2.425 106 Y HA -0.183 4.367 4.550 -0.000 0.000 0.285 106 Y C 2.043 177.982 175.900 0.064 0.000 1.170 106 Y CA 0.871 59.029 58.100 0.096 0.000 1.304 106 Y CB -1.107 37.392 38.460 0.066 0.000 0.972 106 Y HN 0.148 nan 8.280 nan 0.000 0.558 107 L N 1.362 122.144 121.223 -0.735 0.000 2.131 107 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 107 L C 1.240 178.016 176.870 -0.158 0.000 1.092 107 L CA 1.080 55.615 54.840 -0.508 0.000 0.759 107 L CB -0.794 40.967 42.059 -0.496 0.000 0.903 107 L HN 0.212 nan 8.230 nan 0.000 0.435 108 R N 0.916 121.365 120.500 -0.084 0.000 3.955 108 R HA 0.115 4.455 4.340 -0.000 0.000 0.170 108 R C -0.209 176.103 176.300 0.019 0.000 1.821 108 R CA 0.268 56.363 56.100 -0.008 0.000 1.329 108 R CB -0.539 29.778 30.300 0.027 0.000 1.345 108 R HN 0.356 nan 8.270 nan 0.000 0.763 109 E N 0.000 120.210 120.200 0.016 0.000 2.725 109 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 109 E CA 0.000 56.422 56.400 0.037 0.000 0.976 109 E CB 0.000 29.738 29.700 0.064 0.000 0.812 109 E HN 0.000 nan 8.360 nan 0.000 0.440