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 2c06_1_B DATA FIRST_RESID 1 DATA SEQUENCE MERGEIWLVS LDPTAGHEQQ GTRPVLIVTP AAFNRVTRLP VVVPVTSGGN DATA SEQUENCE FARTAGFAVS LDGVGIRTTG VVRCDQPRTI DMKARGGKRL ERVPETIMNE DATA SEQUENCE VLGRLSTILT 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 E N -0.452 119.755 120.200 0.012 0.000 2.472 2 E HA -0.005 nan 4.350 nan 0.000 0.196 2 E C -0.922 175.699 176.600 0.035 0.000 1.033 2 E CA -0.427 55.987 56.400 0.024 0.000 0.886 2 E CB 0.783 30.500 29.700 0.028 0.000 0.944 2 E HN 0.458 8.821 8.360 0.004 0.000 0.492 3 R N -2.630 117.890 120.500 0.034 0.000 1.234 3 R HA -0.341 nan 4.340 nan 0.000 0.419 3 R C -0.197 176.135 176.300 0.054 0.000 1.334 3 R CA 0.376 56.498 56.100 0.038 0.000 1.106 3 R CB -0.885 29.433 30.300 0.029 0.000 3.296 3 R HN -0.622 7.606 8.270 0.027 0.058 0.499 4 G N 0.982 109.816 108.800 0.057 0.000 2.256 4 G HA2 -0.548 nan 3.960 nan 0.000 0.272 4 G HA3 -0.548 nan 3.960 nan 0.000 0.272 4 G C -1.294 173.672 174.900 0.109 0.000 1.076 4 G CA 0.257 45.397 45.100 0.067 0.000 0.882 4 G HN 0.260 8.579 8.290 0.048 0.000 0.497 5 E N -0.556 119.730 120.200 0.143 0.000 2.256 5 E HA 0.308 nan 4.350 nan 0.000 0.243 5 E C -1.759 175.041 176.600 0.334 0.000 0.925 5 E CA -1.830 54.737 56.400 0.278 0.000 0.748 5 E CB 0.648 30.502 29.700 0.258 0.000 1.206 5 E HN -0.136 8.289 8.360 0.108 0.000 0.428 6 I N 3.889 124.627 120.570 0.280 0.000 2.307 6 I HA 0.250 nan 4.170 nan 0.000 0.287 6 I C -1.524 174.746 176.117 0.255 0.000 1.054 6 I CA -0.652 60.780 61.300 0.220 0.000 1.218 6 I CB -0.069 37.987 38.000 0.095 0.000 1.398 6 I HN -0.509 7.819 8.210 0.197 0.000 0.475 7 W N 7.037 128.340 121.300 0.005 0.000 2.570 7 W HA 0.541 nan 4.660 nan 0.000 0.337 7 W C -1.854 174.668 176.519 0.004 0.000 1.067 7 W CA -1.574 55.773 57.345 0.004 0.000 1.229 7 W CB 2.212 31.675 29.460 0.005 0.000 1.355 7 W HN 0.322 8.772 8.180 0.449 0.000 0.555 8 L N 3.678 124.996 121.223 0.158 0.000 2.265 8 L HA 0.692 nan 4.340 nan 0.000 0.289 8 L C -2.327 174.616 176.870 0.122 0.000 1.033 8 L CA -0.897 54.002 54.840 0.097 0.000 0.814 8 L CB 1.169 43.242 42.059 0.024 0.000 1.203 8 L HN 0.923 9.072 8.230 0.064 0.119 0.423 9 V N 5.925 125.905 119.914 0.109 0.000 3.178 9 V HA 0.524 nan 4.120 nan 0.000 0.302 9 V C -2.304 173.826 176.094 0.061 0.000 1.262 9 V CA -2.006 60.352 62.300 0.096 0.000 1.030 9 V CB 4.547 36.443 31.823 0.121 0.000 1.074 9 V HN -0.271 7.976 8.190 0.096 0.000 0.438 10 S N 2.748 118.477 115.700 0.048 0.000 2.474 10 S HA 0.271 nan 4.470 nan 0.000 0.276 10 S C 1.135 175.753 174.600 0.029 0.000 1.227 10 S CA 0.267 58.487 58.200 0.033 0.000 1.050 10 S CB -0.065 63.151 63.200 0.026 0.000 0.939 10 S HN 0.507 8.848 8.310 0.051 0.000 0.490 11 L N 2.404 123.642 121.223 0.025 0.000 2.313 11 L HA -0.133 nan 4.340 nan 0.000 0.214 11 L C 0.124 177.002 176.870 0.014 0.000 1.119 11 L CA 1.202 56.054 54.840 0.020 0.000 0.809 11 L CB -0.068 42.003 42.059 0.021 0.000 0.933 11 L HN -0.180 7.961 8.230 0.025 0.103 0.449 12 D N -0.798 119.609 120.400 0.012 0.000 2.382 12 D HA 0.002 nan 4.640 nan 0.000 0.240 12 D C -1.952 174.352 176.300 0.007 0.000 1.146 12 D CA 0.293 54.298 54.000 0.008 0.000 0.897 12 D CB 0.212 41.016 40.800 0.007 0.000 1.197 12 D HN -0.244 8.097 8.370 0.014 0.038 0.432 13 P HA 0.331 nan 4.420 nan 0.000 0.281 13 P C -1.713 175.588 177.300 0.002 0.000 1.264 13 P CA -0.525 62.576 63.100 0.002 0.000 0.824 13 P CB 1.781 33.482 31.700 0.001 0.000 1.092 14 T N -0.810 113.743 114.554 -0.001 0.000 2.821 14 T HA 0.363 nan 4.350 nan 0.000 0.306 14 T C -1.498 173.198 174.700 -0.007 0.000 1.313 14 T CA -0.362 61.737 62.100 -0.002 0.000 1.012 14 T CB 2.500 71.367 68.868 -0.001 0.000 1.298 14 T HN 0.205 8.443 8.240 -0.004 0.000 0.502 15 A N 1.668 124.485 122.820 -0.004 0.000 2.449 15 A HA 0.448 nan 4.320 nan 0.000 0.302 15 A C -0.880 176.703 177.584 -0.003 0.000 1.048 15 A CA -0.046 51.987 52.037 -0.007 0.000 0.708 15 A CB 1.878 20.878 19.000 -0.001 0.000 1.274 15 A HN 0.375 8.525 8.150 0.001 0.000 0.410 16 G N 1.327 110.118 108.800 -0.016 0.000 2.584 16 G HA2 -0.212 nan 3.960 nan 0.000 0.229 16 G HA3 -0.212 nan 3.960 nan 0.000 0.229 16 G C 0.373 175.248 174.900 -0.041 0.000 1.320 16 G CA -0.248 44.855 45.100 0.005 0.000 0.891 16 G HN -0.131 8.142 8.290 -0.029 0.000 0.573 17 H N 2.900 121.971 119.070 0.002 0.000 2.794 17 H HA 0.156 nan 4.556 nan 0.000 0.256 17 H C -0.997 174.331 175.328 0.001 0.000 1.637 17 H CA -0.108 55.941 56.048 0.003 0.000 1.222 17 H CB -1.331 28.432 29.762 0.002 0.000 1.545 17 H HN 0.298 8.724 8.280 0.243 0.000 0.518 18 E N -0.896 119.335 120.200 0.051 0.000 2.249 18 E HA 0.157 nan 4.350 nan 0.000 0.263 18 E C -1.776 174.835 176.600 0.018 0.000 0.950 18 E CA -1.727 54.694 56.400 0.036 0.000 0.827 18 E CB 2.579 32.293 29.700 0.024 0.000 1.220 18 E HN -0.712 7.558 8.360 0.011 0.096 0.411 19 Q N -0.642 119.170 119.800 0.020 0.000 2.332 19 Q HA 0.014 nan 4.340 nan 0.000 0.263 19 Q C -0.370 175.637 176.000 0.011 0.000 0.979 19 Q CA 0.789 56.602 55.803 0.018 0.000 0.885 19 Q CB 0.454 29.206 28.738 0.023 0.000 1.218 19 Q HN 0.228 8.510 8.270 0.021 0.000 0.405 20 Q N -0.970 118.835 119.800 0.009 0.000 2.831 20 Q HA 0.565 nan 4.340 nan 0.000 0.322 20 Q C -0.994 175.013 176.000 0.010 0.000 0.923 20 Q CA -1.709 54.098 55.803 0.007 0.000 0.767 20 Q CB 3.788 32.525 28.738 -0.002 0.000 1.469 20 Q HN 0.200 8.476 8.270 0.010 0.000 0.496 21 G N -2.926 105.880 108.800 0.010 0.000 2.705 21 G HA2 -0.346 nan 3.960 nan 0.000 0.686 21 G HA3 -0.346 nan 3.960 nan 0.000 0.686 21 G C -1.375 173.536 174.900 0.018 0.000 1.285 21 G CA -0.731 44.376 45.100 0.012 0.000 0.800 21 G HN -0.344 8.343 8.290 0.008 -0.392 0.611 22 T N 2.962 117.526 114.554 0.018 0.000 2.739 22 T HA 0.398 nan 4.350 nan 0.000 0.298 22 T C -0.557 174.158 174.700 0.024 0.000 0.929 22 T CA 0.334 62.448 62.100 0.023 0.000 1.014 22 T CB -0.632 68.248 68.868 0.020 0.000 0.914 22 T HN 0.046 8.295 8.240 0.014 0.000 0.509 23 R N 4.232 124.751 120.500 0.031 0.000 2.739 23 R HA 0.593 nan 4.340 nan 0.000 0.271 23 R C -2.865 173.461 176.300 0.044 0.000 1.010 23 R CA -3.380 52.739 56.100 0.032 0.000 0.897 23 R CB 0.105 30.422 30.300 0.028 0.000 1.236 23 R HN -0.336 7.955 8.270 0.036 0.000 0.466 24 P HA 0.147 nan 4.420 nan 0.000 0.268 24 P C -1.580 175.760 177.300 0.066 0.000 1.204 24 P CA 0.087 63.222 63.100 0.058 0.000 0.768 24 P CB -0.183 31.541 31.700 0.041 0.000 0.842 25 V N -3.604 116.365 119.914 0.092 0.000 3.007 25 V HA 0.740 nan 4.120 nan 0.000 0.311 25 V C -2.087 174.065 176.094 0.096 0.000 1.120 25 V CA -2.468 59.880 62.300 0.081 0.000 0.980 25 V CB 3.609 35.473 31.823 0.068 0.000 1.033 25 V HN 0.732 8.996 8.190 0.124 0.000 0.429 26 L N 1.767 123.032 121.223 0.070 0.000 2.272 26 L HA 0.700 nan 4.340 nan 0.000 0.289 26 L C -0.867 176.024 176.870 0.035 0.000 1.032 26 L CA -1.593 53.286 54.840 0.066 0.000 0.810 26 L CB 2.298 44.390 42.059 0.055 0.000 1.205 26 L HN -0.002 8.262 8.230 0.057 0.000 0.422 27 I N 6.567 127.145 120.570 0.014 0.000 2.696 27 I HA -0.006 nan 4.170 nan 0.000 0.284 27 I C -0.452 175.657 176.117 -0.014 0.000 1.129 27 I CA 1.639 62.918 61.300 -0.035 0.000 1.410 27 I CB -0.058 37.867 38.000 -0.125 0.000 1.399 27 I HN -0.373 7.859 8.210 0.038 0.000 0.579 28 V N 2.860 122.766 119.914 -0.014 0.000 3.307 28 V HA 0.129 nan 4.120 nan 0.000 0.244 28 V C 0.165 176.257 176.094 -0.003 0.000 1.196 28 V CA 0.910 63.208 62.300 -0.005 0.000 1.132 28 V CB 0.908 32.729 31.823 -0.003 0.000 0.875 28 V HN 0.437 8.615 8.190 -0.019 0.000 0.468 29 T N 1.420 115.977 114.554 0.006 0.000 2.928 29 T HA 0.140 nan 4.350 nan 0.000 0.305 29 T C -2.054 172.664 174.700 0.031 0.000 1.035 29 T CA -1.439 60.687 62.100 0.044 0.000 1.145 29 T CB -0.990 67.946 68.868 0.114 0.000 0.963 29 T HN -0.476 7.763 8.240 -0.001 0.000 0.545 30 P HA 0.138 nan 4.420 nan 0.000 0.277 30 P C -0.262 177.068 177.300 0.050 0.000 1.271 30 P CA -1.303 61.819 63.100 0.036 0.000 0.795 30 P CB 1.107 32.825 31.700 0.029 0.000 1.101 31 A N 0.458 123.295 122.820 0.029 0.000 1.972 31 A HA -0.331 nan 4.320 nan 0.000 0.219 31 A C 1.380 178.988 177.584 0.040 0.000 1.169 31 A CA 3.097 55.145 52.037 0.019 0.000 0.635 31 A CB -0.725 18.284 19.000 0.015 0.000 0.810 31 A HN 0.691 8.854 8.150 0.023 0.000 0.446 32 A N -3.834 119.025 122.820 0.066 0.000 2.239 32 A HA -0.170 nan 4.320 nan 0.000 0.209 32 A C 0.138 177.836 177.584 0.191 0.000 1.171 32 A CA 1.858 53.949 52.037 0.091 0.000 0.768 32 A CB -0.593 18.450 19.000 0.071 0.000 0.790 32 A HN -0.153 8.005 8.150 0.057 0.026 0.478 33 F N -2.553 117.376 119.950 -0.035 0.000 2.557 33 F HA 0.191 nan 4.527 nan 0.000 0.300 33 F C 0.759 176.528 175.800 -0.052 0.000 0.867 33 F CA 0.992 58.969 58.000 -0.039 0.000 1.085 33 F CB 1.987 40.964 39.000 -0.038 0.000 0.907 33 F HN -0.405 7.793 8.300 0.173 0.206 0.700 34 N N 0.833 119.538 118.700 0.009 0.000 2.205 34 N HA -0.321 nan 4.740 nan 0.000 0.186 34 N C 1.396 176.817 175.510 -0.148 0.000 1.015 34 N CA 3.262 56.249 53.050 -0.105 0.000 0.862 34 N CB 0.242 38.671 38.487 -0.097 0.000 0.986 34 N HN 0.519 8.849 8.380 0.098 0.109 0.429 35 R N -3.516 116.922 120.500 -0.104 0.000 2.388 35 R HA 0.050 nan 4.340 nan 0.000 0.247 35 R C 0.228 176.464 176.300 -0.108 0.000 0.931 35 R CA 0.858 56.903 56.100 -0.092 0.000 1.082 35 R CB -0.093 30.178 30.300 -0.047 0.000 1.135 35 R HN -0.578 7.632 8.270 -0.061 0.022 0.525 36 V N -1.166 118.642 119.914 -0.177 0.000 2.939 36 V HA 0.209 nan 4.120 nan 0.000 0.228 36 V C 1.068 176.999 176.094 -0.271 0.000 1.162 36 V CA 2.388 64.570 62.300 -0.197 0.000 1.222 36 V CB 1.324 33.038 31.823 -0.181 0.000 1.053 36 V HN -0.137 7.702 8.190 -0.228 0.214 0.504 37 T N -5.463 108.802 114.554 -0.481 0.000 3.043 37 T HA 0.128 nan 4.350 nan 0.000 0.263 37 T C 1.115 175.647 174.700 -0.281 0.000 1.094 37 T CA 0.770 62.619 62.100 -0.418 0.000 1.127 37 T CB 0.724 69.206 68.868 -0.644 0.000 0.905 37 T HN -0.219 7.587 8.240 -0.723 0.000 0.490 38 R N -2.888 117.447 120.500 -0.276 0.000 3.963 38 R HA -0.341 nan 4.340 nan 0.000 0.394 38 R C -2.168 174.034 176.300 -0.163 0.000 1.131 38 R CA 1.018 57.007 56.100 -0.186 0.000 1.059 38 R CB -1.927 28.295 30.300 -0.129 0.000 1.614 38 R HN -0.178 7.856 8.270 -0.338 0.033 0.546 39 L N 0.253 121.362 121.223 -0.189 0.000 2.356 39 L HA 0.430 nan 4.340 nan 0.000 0.264 39 L C -2.242 174.583 176.870 -0.074 0.000 1.029 39 L CA -2.828 51.943 54.840 -0.114 0.000 0.897 39 L CB 0.377 42.384 42.059 -0.087 0.000 1.256 39 L HN -0.934 7.061 8.230 -0.282 0.066 0.444 40 P HA 0.393 nan 4.420 nan 0.000 0.283 40 P C -1.489 175.806 177.300 -0.009 0.000 1.271 40 P CA -1.529 61.553 63.100 -0.030 0.000 0.841 40 P CB 1.138 32.773 31.700 -0.109 0.000 1.122 41 V N -5.269 114.652 119.914 0.012 0.000 2.439 41 V HA 0.727 nan 4.120 nan 0.000 0.282 41 V C -0.940 175.150 176.094 -0.007 0.000 1.039 41 V CA -2.224 60.080 62.300 0.007 0.000 0.913 41 V CB -0.023 31.809 31.823 0.015 0.000 0.983 41 V HN 0.099 8.306 8.190 0.028 0.000 0.460 42 V N 0.807 120.719 119.914 -0.003 0.000 2.769 42 V HA 0.837 nan 4.120 nan 0.000 0.312 42 V C -1.135 174.967 176.094 0.014 0.000 1.061 42 V CA -2.874 59.428 62.300 0.004 0.000 0.931 42 V CB 2.479 34.307 31.823 0.009 0.000 1.010 42 V HN 0.129 8.319 8.190 0.000 0.000 0.433 43 V N 3.097 123.025 119.914 0.023 0.000 2.364 43 V HA 0.455 nan 4.120 nan 0.000 0.272 43 V C -1.803 174.316 176.094 0.041 0.000 1.036 43 V CA -3.754 58.564 62.300 0.031 0.000 0.880 43 V CB 0.901 32.746 31.823 0.036 0.000 0.991 43 V HN 1.061 9.141 8.190 0.025 0.125 0.460 44 P HA 0.132 nan 4.420 nan 0.000 0.271 44 P C -1.130 176.201 177.300 0.052 0.000 1.233 44 P CA -0.370 62.756 63.100 0.045 0.000 0.764 44 P CB -0.208 31.517 31.700 0.042 0.000 0.825 45 V N 4.985 124.927 119.914 0.046 0.000 2.546 45 V HA 0.449 nan 4.120 nan 0.000 0.284 45 V C 0.208 176.324 176.094 0.037 0.000 1.050 45 V CA -0.552 61.773 62.300 0.041 0.000 0.981 45 V CB 0.645 32.489 31.823 0.035 0.000 0.990 45 V HN -0.166 8.051 8.190 0.045 0.000 0.474 46 T N 8.825 123.399 114.554 0.034 0.000 2.815 46 T HA 0.461 nan 4.350 nan 0.000 0.289 46 T C -0.735 173.975 174.700 0.016 0.000 1.000 46 T CA -0.976 61.142 62.100 0.030 0.000 0.958 46 T CB 0.821 69.713 68.868 0.040 0.000 0.944 46 T HN 0.989 9.134 8.240 0.033 0.115 0.442 47 S N 7.402 123.111 115.700 0.015 0.000 2.552 47 S HA -0.211 nan 4.470 nan 0.000 0.289 47 S C 0.309 174.914 174.600 0.008 0.000 1.304 47 S CA 1.394 59.599 58.200 0.008 0.000 1.063 47 S CB 0.339 63.546 63.200 0.011 0.000 0.848 47 S HN 0.665 8.986 8.310 0.018 0.000 0.499 48 G N 1.931 110.731 108.800 0.001 0.000 3.126 48 G HA2 0.210 nan 3.960 nan 0.000 0.224 48 G HA3 0.210 nan 3.960 nan 0.000 0.224 48 G C -0.744 174.174 174.900 0.030 0.000 1.142 48 G CA -0.868 44.237 45.100 0.008 0.000 0.759 48 G HN 0.693 8.868 8.290 -0.008 0.111 0.550 49 G N 1.281 110.097 108.800 0.026 0.000 3.298 49 G HA2 -0.445 nan 3.960 nan 0.000 0.260 49 G HA3 -0.445 nan 3.960 nan 0.000 0.260 49 G C -0.635 174.294 174.900 0.047 0.000 1.681 49 G CA 0.609 45.730 45.100 0.036 0.000 1.094 49 G HN -0.440 7.805 8.290 0.016 0.054 0.575 50 N N 3.339 122.086 118.700 0.079 0.000 2.294 50 N HA 0.189 nan 4.740 nan 0.000 0.186 50 N C -0.924 174.706 175.510 0.199 0.000 1.107 50 N CA 0.266 53.380 53.050 0.107 0.000 0.884 50 N CB 1.993 40.537 38.487 0.095 0.000 1.030 50 N HN 0.096 8.529 8.380 0.088 0.000 0.482 51 F N -1.079 118.869 119.950 -0.002 0.000 2.641 51 F HA 0.265 nan 4.527 nan 0.000 0.308 51 F C -2.306 173.490 175.800 -0.005 0.000 1.105 51 F CA -0.303 57.695 58.000 -0.004 0.000 0.964 51 F CB 3.175 42.172 39.000 -0.005 0.000 1.294 51 F HN -0.835 7.578 8.300 0.188 0.000 0.442 52 A N 4.174 126.704 122.820 -0.483 0.000 2.469 52 A HA 0.431 nan 4.320 nan 0.000 0.299 52 A C -2.599 174.792 177.584 -0.322 0.000 1.098 52 A CA -0.857 51.022 52.037 -0.263 0.000 0.737 52 A CB 3.327 22.203 19.000 -0.206 0.000 1.312 52 A HN 0.414 8.140 8.150 -1.133 -0.256 0.414 53 R N -1.426 119.007 120.500 -0.110 0.000 2.698 53 R HA 0.155 nan 4.340 nan 0.000 0.275 53 R C -1.542 174.720 176.300 -0.064 0.000 1.001 53 R CA -0.550 55.517 56.100 -0.054 0.000 0.896 53 R CB 2.741 33.077 30.300 0.060 0.000 1.218 53 R HN 0.122 8.349 8.270 -0.072 0.000 0.462 54 T N 1.918 116.438 114.554 -0.058 0.000 2.884 54 T HA 0.151 nan 4.350 nan 0.000 0.298 54 T C -0.813 173.844 174.700 -0.072 0.000 0.998 54 T CA -0.027 62.034 62.100 -0.065 0.000 1.124 54 T CB 0.175 69.015 68.868 -0.047 0.000 0.931 54 T HN 0.211 8.424 8.240 -0.045 0.000 0.531 55 A N 7.513 130.262 122.820 -0.119 0.000 2.485 55 A HA 0.303 nan 4.320 nan 0.000 0.285 55 A C -0.519 176.925 177.584 -0.233 0.000 1.045 55 A CA 0.155 52.106 52.037 -0.143 0.000 0.792 55 A CB 1.087 20.001 19.000 -0.143 0.000 1.307 55 A HN 0.531 8.596 8.150 -0.142 0.000 0.406 56 G N 5.155 113.868 108.800 -0.145 0.000 2.620 56 G HA2 -0.357 nan 3.960 nan 0.000 0.315 56 G HA3 -0.357 nan 3.960 nan 0.000 0.315 56 G C 0.183 175.046 174.900 -0.063 0.000 1.179 56 G CA 1.736 46.767 45.100 -0.115 0.000 0.971 56 G HN 0.265 8.502 8.290 -0.088 0.000 0.544 57 F N 1.299 121.250 119.950 0.002 0.000 2.754 57 F HA 0.202 nan 4.527 nan 0.000 0.297 57 F C -1.342 174.458 175.800 0.001 0.000 1.122 57 F CA -2.764 55.236 58.000 0.001 0.000 1.400 57 F CB -0.088 38.913 39.000 0.002 0.000 1.117 57 F HN -0.437 7.445 8.300 -0.696 0.000 0.587 58 A N 1.493 124.089 122.820 -0.374 0.000 2.395 58 A HA 0.154 nan 4.320 nan 0.000 0.286 58 A C -1.316 176.216 177.584 -0.086 0.000 1.193 58 A CA -0.254 51.666 52.037 -0.194 0.000 0.852 58 A CB -0.453 18.359 19.000 -0.314 0.000 1.118 58 A HN -0.105 7.569 8.150 -0.718 0.045 0.524 59 V N 4.924 124.828 119.914 -0.015 0.000 2.498 59 V HA 0.119 nan 4.120 nan 0.000 0.279 59 V C -0.342 175.730 176.094 -0.036 0.000 1.048 59 V CA -0.515 61.775 62.300 -0.017 0.000 0.967 59 V CB 0.405 32.234 31.823 0.010 0.000 0.988 59 V HN -0.205 8.000 8.190 0.027 0.000 0.473 60 S N 5.082 120.749 115.700 -0.055 0.000 2.439 60 S HA 0.250 nan 4.470 nan 0.000 0.282 60 S C 0.751 175.305 174.600 -0.077 0.000 1.170 60 S CA -0.069 58.081 58.200 -0.084 0.000 1.054 60 S CB 0.264 63.395 63.200 -0.115 0.000 0.956 60 S HN -0.224 8.221 8.310 -0.050 -0.165 0.490 61 L N 5.370 126.548 121.223 -0.076 0.000 2.446 61 L HA 0.098 nan 4.340 nan 0.000 0.219 61 L C -0.345 176.471 176.870 -0.090 0.000 1.116 61 L CA 0.465 55.268 54.840 -0.061 0.000 0.844 61 L CB 0.517 42.553 42.059 -0.038 0.000 0.970 61 L HN 0.100 8.283 8.230 -0.078 0.000 0.457 62 D N -2.189 118.121 120.400 -0.149 0.000 2.255 62 D HA -0.009 nan 4.640 nan 0.000 0.249 62 D C 0.313 176.471 176.300 -0.238 0.000 1.078 62 D CA 0.749 54.622 54.000 -0.212 0.000 0.896 62 D CB 1.691 42.292 40.800 -0.332 0.000 1.194 62 D HN -0.915 7.315 8.370 -0.161 0.044 0.429 63 G N 2.743 111.440 108.800 -0.172 0.000 3.131 63 G HA2 -0.325 nan 3.960 nan 0.000 0.198 63 G HA3 -0.325 nan 3.960 nan 0.000 0.198 63 G C -0.040 174.838 174.900 -0.037 0.000 1.435 63 G CA 0.533 45.571 45.100 -0.104 0.000 1.016 63 G HN 0.199 8.408 8.290 -0.135 0.000 0.499 64 V N 2.626 122.517 119.914 -0.039 0.000 2.667 64 V HA 0.106 nan 4.120 nan 0.000 0.252 64 V C -0.220 175.867 176.094 -0.013 0.000 1.065 64 V CA 1.063 63.352 62.300 -0.018 0.000 1.083 64 V CB 0.412 32.225 31.823 -0.017 0.000 0.692 64 V HN 0.265 8.422 8.190 -0.056 0.000 0.468 65 G N -0.582 108.205 108.800 -0.021 0.000 2.867 65 G HA2 -0.221 nan 3.960 nan 0.000 0.182 65 G HA3 -0.221 nan 3.960 nan 0.000 0.182 65 G C -1.249 173.642 174.900 -0.015 0.000 1.029 65 G CA -0.501 44.592 45.100 -0.013 0.000 1.093 65 G HN 0.011 8.254 8.290 -0.036 0.026 0.585 66 I N 0.142 120.698 120.570 -0.024 0.000 2.689 66 I HA 0.217 nan 4.170 nan 0.000 0.299 66 I C -0.323 175.782 176.117 -0.020 0.000 1.059 66 I CA -1.812 59.475 61.300 -0.021 0.000 1.055 66 I CB 2.777 40.763 38.000 -0.024 0.000 1.243 66 I HN -0.347 7.843 8.210 -0.033 0.000 0.425 67 R N 4.172 124.664 120.500 -0.015 0.000 2.062 67 R HA -0.179 nan 4.340 nan 0.000 0.231 67 R C 0.890 177.182 176.300 -0.013 0.000 1.136 67 R CA 2.509 58.601 56.100 -0.012 0.000 0.948 67 R CB 0.413 30.706 30.300 -0.012 0.000 0.845 67 R HN 0.007 8.583 8.270 -0.013 -0.314 0.430 68 T N 3.722 118.268 114.554 -0.013 0.000 2.933 68 T HA 0.017 nan 4.350 nan 0.000 0.263 68 T C -0.385 174.301 174.700 -0.024 0.000 0.925 68 T CA 0.786 62.879 62.100 -0.011 0.000 1.156 68 T CB -1.361 67.506 68.868 -0.003 0.000 0.916 68 T HN -0.168 8.440 8.240 -0.012 -0.375 0.601 69 T N 9.516 124.055 114.554 -0.026 0.000 2.992 69 T HA 0.181 nan 4.350 nan 0.000 0.299 69 T C -0.897 173.778 174.700 -0.042 0.000 1.027 69 T CA 0.226 62.298 62.100 -0.046 0.000 1.001 69 T CB -0.825 68.022 68.868 -0.035 0.000 1.005 69 T HN -0.063 8.168 8.240 -0.016 0.000 0.599 70 G N 3.122 111.892 108.800 -0.051 0.000 2.489 70 G HA2 0.629 nan 3.960 nan 0.000 0.305 70 G HA3 0.629 nan 3.960 nan 0.000 0.305 70 G C -3.300 171.576 174.900 -0.040 0.000 1.311 70 G CA 0.834 45.912 45.100 -0.037 0.000 0.813 70 G HN -0.612 7.642 8.290 -0.060 0.000 0.480 71 V N -5.914 113.987 119.914 -0.022 0.000 2.769 71 V HA 0.882 nan 4.120 nan 0.000 0.312 71 V C -0.676 175.429 176.094 0.019 0.000 1.061 71 V CA -3.067 59.223 62.300 -0.017 0.000 0.931 71 V CB 2.855 34.655 31.823 -0.038 0.000 1.010 71 V HN 0.568 8.654 8.190 -0.010 0.098 0.433 72 V N -2.117 117.818 119.914 0.034 0.000 2.509 72 V HA 0.584 nan 4.120 nan 0.000 0.284 72 V C 0.365 176.536 176.094 0.129 0.000 1.047 72 V CA -2.235 60.105 62.300 0.067 0.000 0.952 72 V CB 0.373 32.231 31.823 0.058 0.000 0.988 72 V HN -0.050 8.152 8.190 0.021 0.000 0.469 73 R N 4.143 124.729 120.500 0.143 0.000 2.891 73 R HA 0.174 nan 4.340 nan 0.000 0.248 73 R C 0.547 176.932 176.300 0.142 0.000 1.439 73 R CA -2.349 53.884 56.100 0.221 0.000 1.288 73 R CB -1.986 28.406 30.300 0.154 0.000 1.212 73 R HN 0.603 8.935 8.270 0.102 0.000 0.605 74 C N 6.045 125.469 119.300 0.208 0.000 2.842 74 C HA -0.180 nan 4.460 nan 0.000 0.472 74 C C -0.665 174.274 174.990 -0.084 0.000 1.272 74 C CA 0.745 59.812 59.018 0.083 0.000 1.549 74 C CB -1.778 26.040 27.740 0.130 0.000 1.870 74 C HN 0.085 8.539 8.230 0.373 0.000 0.613 75 D N -2.639 117.631 120.400 -0.217 0.000 2.218 75 D HA 0.023 nan 4.640 nan 0.000 0.307 75 D C -0.265 175.908 176.300 -0.211 0.000 1.086 75 D CA 0.497 54.264 54.000 -0.389 0.000 0.886 75 D CB 0.977 41.224 40.800 -0.920 0.000 1.645 75 D HN -0.134 8.046 8.370 -0.118 0.120 0.523 76 Q N 1.186 120.909 119.800 -0.128 0.000 2.907 76 Q HA 0.448 nan 4.340 nan 0.000 0.262 76 Q C -2.526 173.456 176.000 -0.029 0.000 0.997 76 Q CA -2.779 52.983 55.803 -0.068 0.000 0.797 76 Q CB 1.314 30.026 28.738 -0.045 0.000 1.228 76 Q HN -0.640 7.565 8.270 -0.109 0.000 0.466 77 P HA 0.209 nan 4.420 nan 0.000 0.288 77 P C -1.897 175.399 177.300 -0.006 0.000 1.267 77 P CA -0.809 62.285 63.100 -0.011 0.000 0.815 77 P CB 0.995 32.687 31.700 -0.014 0.000 0.989 78 R N 2.446 122.947 120.500 0.001 0.000 2.670 78 R HA 0.394 nan 4.340 nan 0.000 0.289 78 R C -1.044 175.260 176.300 0.006 0.000 0.965 78 R CA -1.121 54.981 56.100 0.004 0.000 0.899 78 R CB 3.441 33.745 30.300 0.007 0.000 1.173 78 R HN -0.128 8.145 8.270 0.004 0.000 0.456 79 T N 4.306 118.865 114.554 0.009 0.000 2.761 79 T HA 0.486 nan 4.350 nan 0.000 0.296 79 T C -0.185 174.517 174.700 0.003 0.000 0.934 79 T CA -0.015 62.092 62.100 0.012 0.000 1.091 79 T CB -1.110 67.772 68.868 0.023 0.000 0.896 79 T HN 0.321 8.566 8.240 0.008 0.000 0.515 80 I N 0.613 121.179 120.570 -0.006 0.000 3.690 80 I HA 0.444 nan 4.170 nan 0.000 0.280 80 I C -2.217 173.886 176.117 -0.024 0.000 1.145 80 I CA -3.022 58.273 61.300 -0.010 0.000 1.144 80 I CB 2.825 40.823 38.000 -0.004 0.000 1.378 80 I HN 0.378 8.582 8.210 -0.010 0.000 0.478 81 D N -1.162 119.225 120.400 -0.022 0.000 2.350 81 D HA 0.110 nan 4.640 nan 0.000 0.245 81 D C -1.538 174.744 176.300 -0.031 0.000 1.036 81 D CA -0.451 53.530 54.000 -0.032 0.000 0.848 81 D CB 2.656 43.444 40.800 -0.020 0.000 1.307 81 D HN -0.107 8.257 8.370 -0.010 0.000 0.469 82 M N 3.805 123.373 119.600 -0.054 0.000 2.809 82 M HA 0.172 nan 4.480 nan 0.000 0.388 82 M C -1.009 175.282 176.300 -0.015 0.000 1.248 82 M CA -0.788 54.481 55.300 -0.052 0.000 0.885 82 M CB 0.782 33.278 32.600 -0.173 0.000 1.386 82 M HN -0.190 8.059 8.290 -0.069 0.000 0.509 83 K N -4.807 115.591 120.400 -0.003 0.000 2.665 83 K HA 0.184 nan 4.320 nan 0.000 0.197 83 K C 0.136 176.746 176.600 0.018 0.000 1.463 83 K CA 0.684 56.977 56.287 0.010 0.000 1.107 83 K CB 1.195 33.688 32.500 -0.013 0.000 1.584 83 K HN 0.231 8.927 8.250 -0.009 -0.452 0.558 84 A N 0.059 122.884 122.820 0.008 0.000 2.044 84 A HA 0.121 nan 4.320 nan 0.000 0.213 84 A C 1.656 179.250 177.584 0.017 0.000 1.169 84 A CA 1.452 53.495 52.037 0.010 0.000 0.724 84 A CB 0.820 19.821 19.000 0.001 0.000 0.840 84 A HN 0.216 8.901 8.150 -0.001 -0.536 0.463 85 R N -1.612 118.901 120.500 0.021 0.000 2.090 85 R HA -0.105 nan 4.340 nan 0.000 0.228 85 R C 0.614 176.940 176.300 0.043 0.000 1.110 85 R CA 1.100 57.217 56.100 0.028 0.000 0.973 85 R CB 0.688 31.005 30.300 0.027 0.000 0.869 85 R HN 0.132 8.829 8.270 0.016 -0.418 0.440 86 G N -1.383 107.453 108.800 0.061 0.000 3.405 86 G HA2 -0.195 nan 3.960 nan 0.000 0.676 86 G HA3 -0.195 nan 3.960 nan 0.000 0.676 86 G C -1.831 173.141 174.900 0.120 0.000 1.039 86 G CA -0.492 44.656 45.100 0.080 0.000 0.855 86 G HN -0.018 8.307 8.290 0.058 0.000 0.443 87 G N -0.016 108.909 108.800 0.208 0.000 2.533 87 G HA2 0.676 nan 3.960 nan 0.000 0.304 87 G HA3 0.676 nan 3.960 nan 0.000 0.304 87 G C -2.067 172.967 174.900 0.223 0.000 1.263 87 G CA -0.973 44.320 45.100 0.322 0.000 0.964 87 G HN -0.175 8.252 8.290 0.228 0.000 0.479 88 K N -1.940 118.454 120.400 -0.010 0.000 2.543 88 K HA 0.225 nan 4.320 nan 0.000 0.255 88 K C -2.332 173.827 176.600 -0.734 0.000 0.934 88 K CA -1.627 54.370 56.287 -0.485 0.000 0.810 88 K CB 3.599 35.951 32.500 -0.247 0.000 1.315 88 K HN 0.062 8.377 8.250 0.109 0.000 0.433 89 R N 4.917 124.650 120.500 -1.278 0.000 2.347 89 R HA 0.197 nan 4.340 nan 0.000 0.304 89 R C -0.562 175.490 176.300 -0.412 0.000 1.072 89 R CA 0.495 56.012 56.100 -0.971 0.000 0.980 89 R CB 0.224 29.945 30.300 -0.964 0.000 0.986 89 R HN 0.442 7.840 8.270 -1.453 0.000 0.448 90 L N 6.158 127.244 121.223 -0.227 0.000 2.062 90 L HA -0.072 nan 4.340 nan 0.000 0.202 90 L C -0.029 176.783 176.870 -0.096 0.000 1.079 90 L CA 1.944 56.707 54.840 -0.127 0.000 0.755 90 L CB 0.753 42.773 42.059 -0.066 0.000 0.913 90 L HN 0.735 8.855 8.230 -0.184 0.000 0.445 91 E N -4.893 115.270 120.200 -0.061 0.000 2.445 91 E HA 0.194 nan 4.350 nan 0.000 0.273 91 E C -2.420 174.173 176.600 -0.011 0.000 0.961 91 E CA -2.052 54.326 56.400 -0.036 0.000 0.807 91 E CB 2.724 32.411 29.700 -0.022 0.000 1.362 91 E HN -0.519 7.813 8.360 -0.047 0.000 0.453 92 R N 0.001 120.501 120.500 -0.001 0.000 2.310 92 R HA 0.201 nan 4.340 nan 0.000 0.324 92 R C -1.535 174.776 176.300 0.019 0.000 0.955 92 R CA -1.212 54.899 56.100 0.020 0.000 0.830 92 R CB 1.336 31.647 30.300 0.019 0.000 1.154 92 R HN 0.115 8.381 8.270 -0.008 0.000 0.458 93 V N 7.690 127.621 119.914 0.028 0.000 2.572 93 V HA 0.173 nan 4.120 nan 0.000 0.291 93 V C -1.628 174.476 176.094 0.018 0.000 1.039 93 V CA -2.713 59.599 62.300 0.020 0.000 1.055 93 V CB 0.246 32.084 31.823 0.025 0.000 0.969 93 V HN 0.446 8.661 8.190 0.042 0.000 0.482 94 P HA 0.085 nan 4.420 nan 0.000 0.266 94 P C 0.404 177.711 177.300 0.011 0.000 1.193 94 P CA -0.512 62.593 63.100 0.009 0.000 0.770 94 P CB 0.745 32.447 31.700 0.004 0.000 0.836 95 E N 2.495 122.702 120.200 0.012 0.000 2.160 95 E HA -0.326 nan 4.350 nan 0.000 0.195 95 E C 2.165 178.771 176.600 0.010 0.000 0.991 95 E CA 4.052 60.460 56.400 0.013 0.000 0.810 95 E CB -1.308 28.399 29.700 0.012 0.000 0.742 95 E HN 0.643 9.010 8.360 0.011 0.000 0.466 96 T N -0.483 114.075 114.554 0.007 0.000 2.684 96 T HA -0.213 nan 4.350 nan 0.000 0.267 96 T C 2.121 176.823 174.700 0.004 0.000 1.036 96 T CA 3.035 65.138 62.100 0.005 0.000 1.148 96 T CB -0.772 68.098 68.868 0.003 0.000 0.863 96 T HN 0.267 8.489 8.240 0.007 0.022 0.436 97 I N 1.829 122.400 120.570 0.003 0.000 2.439 97 I HA -0.172 nan 4.170 nan 0.000 0.251 97 I C 1.435 177.557 176.117 0.008 0.000 1.139 97 I CA 0.896 62.197 61.300 0.001 0.000 1.438 97 I CB -1.364 36.634 38.000 -0.003 0.000 1.085 97 I HN -0.827 7.384 8.210 0.003 0.000 0.427 98 M N 0.387 119.995 119.600 0.012 0.000 2.149 98 M HA -0.475 nan 4.480 nan 0.000 0.261 98 M C 1.556 177.865 176.300 0.015 0.000 1.064 98 M CA 3.326 58.636 55.300 0.017 0.000 1.102 98 M CB -0.297 32.315 32.600 0.020 0.000 1.369 98 M HN 0.164 8.383 8.290 0.012 0.077 0.408 99 N N -1.491 117.216 118.700 0.012 0.000 2.188 99 N HA -0.368 nan 4.740 nan 0.000 0.184 99 N C 1.782 177.298 175.510 0.012 0.000 1.018 99 N CA 3.495 56.551 53.050 0.011 0.000 0.858 99 N CB 0.064 38.557 38.487 0.009 0.000 0.989 99 N HN -0.182 8.195 8.380 0.011 0.010 0.426 100 E N 0.987 121.193 120.200 0.011 0.000 2.051 100 E HA -0.307 nan 4.350 nan 0.000 0.192 100 E C 2.197 178.808 176.600 0.019 0.000 0.991 100 E CA 3.167 59.573 56.400 0.011 0.000 0.799 100 E CB 0.085 29.788 29.700 0.005 0.000 0.748 100 E HN -0.701 7.551 8.360 0.009 0.113 0.449 101 V N 0.060 119.987 119.914 0.021 0.000 2.287 101 V HA -0.394 nan 4.120 nan 0.000 0.248 101 V C 2.262 178.373 176.094 0.028 0.000 1.053 101 V CA 4.221 66.538 62.300 0.029 0.000 1.027 101 V CB -0.829 31.012 31.823 0.029 0.000 0.646 101 V HN -0.359 7.841 8.190 0.017 0.000 0.447 102 L N -2.295 118.940 121.223 0.020 0.000 2.083 102 L HA -0.386 nan 4.340 nan 0.000 0.209 102 L C 2.316 179.196 176.870 0.016 0.000 1.083 102 L CA 3.040 57.889 54.840 0.015 0.000 0.752 102 L CB -0.970 41.095 42.059 0.011 0.000 0.899 102 L HN -0.186 8.055 8.230 0.019 0.000 0.433 103 G N -2.070 106.741 108.800 0.018 0.000 2.408 103 G HA2 -0.279 nan 3.960 nan 0.000 0.217 103 G HA3 -0.279 nan 3.960 nan 0.000 0.217 103 G C 1.894 176.811 174.900 0.027 0.000 1.150 103 G CA 1.675 46.786 45.100 0.018 0.000 0.776 103 G HN 0.057 8.255 8.290 0.018 0.103 0.542 104 R N 1.616 122.140 120.500 0.039 0.000 2.115 104 R HA -0.119 nan 4.340 nan 0.000 0.226 104 R C 2.228 178.559 176.300 0.052 0.000 1.100 104 R CA 1.345 57.482 56.100 0.062 0.000 0.980 104 R CB -0.623 29.732 30.300 0.092 0.000 0.875 104 R HN -0.374 7.812 8.270 0.036 0.106 0.445 105 L N -1.759 119.484 121.223 0.034 0.000 2.465 105 L HA -0.153 nan 4.340 nan 0.000 0.224 105 L C 1.632 178.504 176.870 0.004 0.000 1.145 105 L CA 1.920 56.769 54.840 0.015 0.000 0.834 105 L CB -0.818 41.247 42.059 0.009 0.000 0.944 105 L HN 0.023 8.184 8.230 0.033 0.089 0.451 106 S N -0.204 115.502 115.700 0.009 0.000 2.561 106 S HA -0.072 nan 4.470 nan 0.000 0.225 106 S C 1.153 175.754 174.600 0.002 0.000 0.977 106 S CA 2.768 60.969 58.200 0.002 0.000 0.926 106 S CB -0.410 62.793 63.200 0.005 0.000 0.769 106 S HN -0.527 7.606 8.310 0.017 0.187 0.533 107 T N 4.175 118.734 114.554 0.008 0.000 3.035 107 T HA -0.079 nan 4.350 nan 0.000 0.268 107 T C 1.292 175.985 174.700 -0.011 0.000 1.109 107 T CA 2.976 65.080 62.100 0.006 0.000 1.119 107 T CB -0.629 68.252 68.868 0.022 0.000 0.900 107 T HN -0.443 7.741 8.240 0.014 0.065 0.503 108 I N -3.111 117.447 120.570 -0.019 0.000 3.444 108 I HA -0.013 nan 4.170 nan 0.000 0.287 108 I C 0.108 176.209 176.117 -0.025 0.000 1.302 108 I CA 2.028 63.310 61.300 -0.030 0.000 1.368 108 I CB -0.760 37.218 38.000 -0.037 0.000 1.048 108 I HN -0.684 7.468 8.210 -0.015 0.049 0.487 109 L N -0.503 120.708 121.223 -0.019 0.000 2.741 109 L HA 0.187 nan 4.340 nan 0.000 0.237 109 L C 0.135 176.996 176.870 -0.015 0.000 1.178 109 L CA -0.820 54.009 54.840 -0.019 0.000 0.973 109 L CB -0.324 41.725 42.059 -0.017 0.000 1.255 109 L HN -0.499 7.640 8.230 -0.015 0.082 0.498 110 T N 0.000 114.546 114.554 -0.014 0.000 3.816 110 T HA 0.000 nan 4.350 nan 0.000 0.228 110 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 110 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 110 T HN 0.000 8.141 8.240 -0.016 0.089 0.658