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 2nuu_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKLVTVIIKP FKLEDVREAL SSIGIQGLTV TEVKGFGRQK GHAELYRGAE DATA SEQUENCE YSVNFLPKVK IDVAIADDQL DEVIDIVSKA AYTGKIGDGK IFVAELQRVI DATA SEQUENCE RIRTGEADEA AL 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 1.823 122.230 120.400 0.010 0.000 2.267 2 K HA 0.791 5.111 4.320 0.000 0.000 0.246 2 K C -1.196 175.414 176.600 0.017 0.000 0.954 2 K CA -0.912 55.384 56.287 0.015 0.000 0.824 2 K CB 2.728 35.238 32.500 0.016 0.000 1.167 2 K HN 0.669 nan 8.250 nan 0.000 0.431 3 L N 1.946 123.183 121.223 0.022 0.000 2.294 3 L HA 0.322 4.662 4.340 0.000 0.000 0.283 3 L C -1.260 175.635 176.870 0.041 0.000 1.015 3 L CA -0.646 54.209 54.840 0.025 0.000 0.831 3 L CB 1.471 43.540 42.059 0.018 0.000 1.217 3 L HN 0.285 nan 8.230 nan 0.000 0.420 4 V N 4.468 124.407 119.914 0.042 0.000 2.350 4 V HA 0.497 4.617 4.120 0.000 0.000 0.276 4 V C 0.269 176.409 176.094 0.076 0.000 1.028 4 V CA -0.301 62.035 62.300 0.059 0.000 0.860 4 V CB 1.239 33.085 31.823 0.039 0.000 0.990 4 V HN 0.835 nan 8.190 nan 0.000 0.453 5 T N 4.912 119.546 114.554 0.134 0.000 2.823 5 T HA 0.690 5.040 4.350 0.000 0.000 0.279 5 T C -0.392 174.454 174.700 0.242 0.000 0.998 5 T CA -0.394 61.804 62.100 0.163 0.000 0.994 5 T CB 1.672 70.620 68.868 0.134 0.000 0.960 5 T HN 0.402 nan 8.240 nan 0.000 0.448 6 V N 3.825 123.836 119.914 0.163 0.000 2.709 6 V HA 0.587 4.707 4.120 0.000 0.000 0.308 6 V C -0.584 175.585 176.094 0.125 0.000 1.062 6 V CA -0.951 61.425 62.300 0.127 0.000 0.901 6 V CB 1.959 33.810 31.823 0.046 0.000 1.003 6 V HN 0.811 nan 8.190 nan 0.000 0.425 7 I N 5.559 126.208 120.570 0.133 0.000 2.389 7 I HA 0.618 4.788 4.170 0.000 0.000 0.288 7 I C -0.319 175.813 176.117 0.026 0.000 0.999 7 I CA -0.372 60.989 61.300 0.102 0.000 1.129 7 I CB 1.450 39.557 38.000 0.178 0.000 1.288 7 I HN 0.677 nan 8.210 nan 0.000 0.444 8 I N 2.018 122.579 120.570 -0.017 0.000 3.322 8 I HA 0.572 4.742 4.170 0.000 0.000 0.313 8 I C -0.729 175.311 176.117 -0.129 0.000 1.129 8 I CA -1.304 59.948 61.300 -0.080 0.000 0.963 8 I CB 1.687 39.628 38.000 -0.099 0.000 1.273 8 I HN 0.306 nan 8.210 nan 0.000 0.473 9 K N 1.824 122.071 120.400 -0.255 0.000 2.298 9 K HA 0.285 4.605 4.320 0.000 0.000 0.280 9 K C -1.926 174.424 176.600 -0.417 0.000 1.032 9 K CA -1.239 54.821 56.287 -0.379 0.000 0.958 9 K CB 1.053 33.136 32.500 -0.695 0.000 0.978 9 K HN 0.355 nan 8.250 nan 0.000 0.472 10 P HA -0.207 nan 4.420 nan 0.000 0.215 10 P C 0.801 178.067 177.300 -0.057 0.000 1.157 10 P CA 1.338 64.401 63.100 -0.061 0.000 0.874 10 P CB -0.056 31.680 31.700 0.061 0.000 0.790 11 F N -1.312 118.644 119.950 0.009 0.000 2.664 11 F HA 0.053 4.580 4.527 0.000 0.000 0.297 11 F C 1.350 177.154 175.800 0.007 0.000 1.164 11 F CA 0.721 58.725 58.000 0.007 0.000 1.472 11 F CB -1.021 37.982 39.000 0.005 0.000 1.108 11 F HN -0.198 nan 8.300 nan 0.000 0.596 12 K N 0.855 121.040 120.400 -0.359 0.000 2.354 12 K HA 0.135 4.455 4.320 0.000 0.000 0.194 12 K C 2.119 178.661 176.600 -0.097 0.000 1.038 12 K CA 0.010 56.162 56.287 -0.225 0.000 1.052 12 K CB -0.134 32.154 32.500 -0.353 0.000 0.861 12 K HN 0.360 nan 8.250 nan 0.000 0.535 13 L N 2.041 123.217 121.223 -0.079 0.000 2.013 13 L HA -0.253 4.087 4.340 0.000 0.000 0.212 13 L C 2.162 179.027 176.870 -0.008 0.000 1.073 13 L CA 2.174 56.993 54.840 -0.035 0.000 0.753 13 L CB -0.315 41.732 42.059 -0.020 0.000 0.890 13 L HN 0.153 nan 8.230 nan 0.000 0.432 14 E N 0.537 120.743 120.200 0.010 0.000 2.051 14 E HA -0.237 4.113 4.350 0.000 0.000 0.192 14 E C 1.806 178.417 176.600 0.018 0.000 0.991 14 E CA 1.976 58.389 56.400 0.020 0.000 0.799 14 E CB -0.242 29.480 29.700 0.036 0.000 0.748 14 E HN 0.474 nan 8.360 nan 0.000 0.449 15 D N -0.516 119.896 120.400 0.021 0.000 2.149 15 D HA -0.118 4.522 4.640 0.000 0.000 0.198 15 D C 1.991 178.298 176.300 0.011 0.000 0.990 15 D CA 1.228 55.241 54.000 0.022 0.000 0.839 15 D CB -0.142 40.676 40.800 0.031 0.000 0.948 15 D HN 0.145 nan 8.370 nan 0.000 0.460 16 V N 0.577 120.491 119.914 0.000 0.000 2.358 16 V HA -0.169 3.951 4.120 0.000 0.000 0.246 16 V C 2.534 178.629 176.094 0.003 0.000 1.047 16 V CA 1.295 63.594 62.300 -0.002 0.000 1.035 16 V CB -0.371 31.445 31.823 -0.012 0.000 0.658 16 V HN 0.121 nan 8.190 nan 0.000 0.452 17 R N 0.005 120.508 120.500 0.004 0.000 2.073 17 R HA -0.187 4.153 4.340 0.000 0.000 0.234 17 R C 2.355 178.660 176.300 0.008 0.000 1.134 17 R CA 1.954 58.058 56.100 0.006 0.000 0.952 17 R CB -0.156 30.148 30.300 0.007 0.000 0.850 17 R HN 0.613 nan 8.270 nan 0.000 0.433 18 E N -0.386 119.820 120.200 0.010 0.000 2.072 18 E HA -0.146 4.204 4.350 0.000 0.000 0.191 18 E C 1.849 178.455 176.600 0.009 0.000 0.985 18 E CA 0.998 57.405 56.400 0.011 0.000 0.801 18 E CB -0.062 29.646 29.700 0.014 0.000 0.750 18 E HN 0.408 nan 8.360 nan 0.000 0.452 19 A N 0.814 123.640 122.820 0.010 0.000 2.070 19 A HA -0.127 4.193 4.320 0.000 0.000 0.220 19 A C 2.061 179.649 177.584 0.006 0.000 1.159 19 A CA 0.942 52.984 52.037 0.008 0.000 0.656 19 A CB -0.345 18.661 19.000 0.009 0.000 0.800 19 A HN 0.135 nan 8.150 nan 0.000 0.453 20 L N -1.207 120.019 121.223 0.006 0.000 2.249 20 L HA -0.042 4.298 4.340 0.000 0.000 0.207 20 L C 2.702 179.575 176.870 0.005 0.000 1.090 20 L CA 0.901 55.744 54.840 0.005 0.000 0.802 20 L CB -0.260 41.803 42.059 0.005 0.000 0.947 20 L HN 0.277 nan 8.230 nan 0.000 0.453 21 S N -0.358 115.346 115.700 0.005 0.000 2.370 21 S HA -0.183 4.287 4.470 0.000 0.000 0.226 21 S C 2.160 176.762 174.600 0.005 0.000 1.033 21 S CA 1.540 59.743 58.200 0.005 0.000 1.011 21 S CB -0.189 63.014 63.200 0.006 0.000 0.852 21 S HN 0.321 nan 8.310 nan 0.000 0.457 22 S N 1.566 117.269 115.700 0.005 0.000 2.420 22 S HA -0.098 4.372 4.470 0.000 0.000 0.237 22 S C 1.432 176.034 174.600 0.003 0.000 1.023 22 S CA 1.304 59.506 58.200 0.004 0.000 0.991 22 S CB -0.482 62.721 63.200 0.004 0.000 0.792 22 S HN 0.739 nan 8.310 nan 0.000 0.488 23 I N -2.923 117.649 120.570 0.003 0.000 3.877 23 I HA 0.533 4.703 4.170 0.000 0.000 0.332 23 I C 0.869 176.988 176.117 0.002 0.000 1.525 23 I CA -0.090 61.211 61.300 0.002 0.000 1.146 23 I CB -0.114 37.887 38.000 0.001 0.000 1.137 23 I HN 0.147 nan 8.210 nan 0.000 0.424 24 G N 2.436 111.237 108.800 0.003 0.000 2.198 24 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 24 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 24 G C -0.249 174.653 174.900 0.003 0.000 1.042 24 G CA 0.092 45.194 45.100 0.003 0.000 0.791 24 G HN 0.504 nan 8.290 nan 0.000 0.502 25 I N 0.656 121.228 120.570 0.004 0.000 2.464 25 I HA 0.277 4.447 4.170 0.000 0.000 0.277 25 I C 1.062 177.181 176.117 0.004 0.000 1.040 25 I CA -0.703 60.599 61.300 0.004 0.000 1.153 25 I CB 1.305 39.308 38.000 0.004 0.000 1.274 25 I HN 0.162 nan 8.210 nan 0.000 0.469 26 Q N 3.766 123.568 119.800 0.004 0.000 2.402 26 Q HA 0.253 4.593 4.340 0.000 0.000 0.231 26 Q C 1.008 177.011 176.000 0.004 0.000 0.888 26 Q CA 0.045 55.850 55.803 0.004 0.000 0.938 26 Q CB 0.816 29.556 28.738 0.004 0.000 1.086 26 Q HN 0.647 nan 8.270 nan 0.000 0.543 27 G N 2.774 111.576 108.800 0.003 0.000 2.338 27 G HA2 0.492 4.452 3.960 0.000 0.000 0.295 27 G HA3 0.492 4.452 3.960 0.000 0.000 0.295 27 G C -0.440 174.462 174.900 0.004 0.000 1.132 27 G CA -0.177 44.925 45.100 0.003 0.000 0.922 27 G HN 0.120 nan 8.290 nan 0.000 0.427 28 L N -0.193 121.032 121.223 0.003 0.000 2.720 28 L HA 0.845 5.185 4.340 0.000 0.000 0.261 28 L C -0.395 176.477 176.870 0.002 0.000 1.046 28 L CA -1.112 53.731 54.840 0.004 0.000 0.886 28 L CB 1.219 43.281 42.059 0.005 0.000 1.493 28 L HN 0.184 nan 8.230 nan 0.000 0.407 29 T N 0.578 115.133 114.554 0.002 0.000 2.807 29 T HA 0.794 5.144 4.350 0.000 0.000 0.279 29 T C -0.829 173.871 174.700 -0.000 0.000 0.993 29 T CA -0.477 61.623 62.100 -0.001 0.000 0.970 29 T CB 1.797 70.663 68.868 -0.003 0.000 0.950 29 T HN 0.541 nan 8.240 nan 0.000 0.441 30 V N 3.508 123.421 119.914 -0.002 0.000 2.495 30 V HA 0.637 4.757 4.120 0.000 0.000 0.298 30 V C -0.045 176.045 176.094 -0.006 0.000 1.031 30 V CA -0.634 61.664 62.300 -0.002 0.000 0.871 30 V CB 2.111 33.934 31.823 -0.001 0.000 0.988 30 V HN 1.016 nan 8.190 nan 0.000 0.432 31 T N 3.464 118.013 114.554 -0.008 0.000 2.861 31 T HA 0.368 4.718 4.350 0.000 0.000 0.287 31 T C -0.549 174.143 174.700 -0.014 0.000 1.003 31 T CA -0.538 61.554 62.100 -0.014 0.000 0.977 31 T CB 1.935 70.791 68.868 -0.021 0.000 0.996 31 T HN 0.714 nan 8.240 nan 0.000 0.448 32 E N 2.699 122.888 120.200 -0.017 0.000 2.152 32 E HA 0.462 4.812 4.350 0.000 0.000 0.285 32 E C -0.380 176.203 176.600 -0.029 0.000 1.043 32 E CA -0.476 55.914 56.400 -0.016 0.000 0.839 32 E CB 0.623 30.314 29.700 -0.014 0.000 1.069 32 E HN 0.550 nan 8.360 nan 0.000 0.399 33 V N 1.431 121.330 119.914 -0.026 0.000 3.158 33 V HA 0.645 4.765 4.120 0.000 0.000 0.311 33 V C -0.983 175.085 176.094 -0.044 0.000 1.181 33 V CA -1.119 61.153 62.300 -0.046 0.000 1.054 33 V CB 2.196 33.997 31.823 -0.037 0.000 1.085 33 V HN 0.372 nan 8.190 nan 0.000 0.446 34 K N 0.875 121.219 120.400 -0.095 0.000 2.270 34 K HA 0.794 5.114 4.320 0.000 0.000 0.255 34 K C -0.150 176.469 176.600 0.032 0.000 0.936 34 K CA 0.089 56.319 56.287 -0.095 0.000 0.809 34 K CB 1.864 34.110 32.500 -0.423 0.000 1.131 34 K HN 1.271 nan 8.250 nan 0.000 0.427 35 G N 1.162 110.104 108.800 0.237 0.000 2.519 35 G HA2 0.747 4.707 3.960 0.000 0.000 0.307 35 G HA3 0.747 4.707 3.960 0.000 0.000 0.307 35 G C -1.782 173.432 174.900 0.524 0.000 1.266 35 G CA -0.423 44.873 45.100 0.327 0.000 0.970 35 G HN 0.336 nan 8.290 nan 0.000 0.481 36 F N 0.079 120.173 119.950 0.240 0.000 2.608 36 F HA 0.735 5.262 4.527 0.000 0.000 0.309 36 F C 0.391 176.236 175.800 0.075 0.000 1.103 36 F CA 0.519 58.584 58.000 0.109 0.000 0.954 36 F CB 2.281 41.288 39.000 0.011 0.000 1.267 36 F HN 1.009 nan 8.300 nan 0.000 0.444 37 G N 4.146 112.760 108.800 -0.311 0.000 2.637 37 G HA2 0.155 4.115 3.960 0.000 0.000 0.112 37 G HA3 0.155 4.115 3.960 0.000 0.000 0.112 37 G C 0.068 174.792 174.900 -0.292 0.000 1.181 37 G CA -0.556 44.448 45.100 -0.160 0.000 1.150 37 G HN 0.529 nan 8.290 nan 0.000 0.561 38 R N 0.168 120.563 120.500 -0.175 0.000 2.073 38 R HA 0.121 4.461 4.340 0.000 0.000 0.229 38 R C 1.440 177.614 176.300 -0.211 0.000 1.120 38 R CA 0.710 56.713 56.100 -0.161 0.000 0.967 38 R CB -0.061 30.186 30.300 -0.089 0.000 0.862 38 R HN 0.468 nan 8.270 nan 0.000 0.436 39 Q N 2.086 121.762 119.800 -0.206 0.000 2.293 39 Q HA 0.062 4.402 4.340 0.000 0.000 0.263 39 Q C -1.061 174.737 176.000 -0.336 0.000 1.002 39 Q CA 0.301 55.982 55.803 -0.203 0.000 0.910 39 Q CB 0.689 29.346 28.738 -0.134 0.000 1.185 39 Q HN -0.013 nan 8.270 nan 0.000 0.401 40 K N 2.694 122.903 120.400 -0.319 0.000 2.259 40 K HA 0.444 4.764 4.320 0.000 0.000 0.252 40 K C -0.044 176.435 176.600 -0.203 0.000 0.936 40 K CA -0.814 55.250 56.287 -0.372 0.000 0.810 40 K CB 1.730 34.046 32.500 -0.307 0.000 1.143 40 K HN 0.733 nan 8.250 nan 0.000 0.427 41 G N 1.289 110.041 108.800 -0.080 0.000 2.544 41 G HA2 0.051 4.011 3.960 0.000 0.000 0.242 41 G HA3 0.051 4.011 3.960 0.000 0.000 0.242 41 G C -0.408 174.469 174.900 -0.037 0.000 1.247 41 G CA -0.204 44.865 45.100 -0.052 0.000 0.840 41 G HN 0.549 nan 8.290 nan 0.000 0.578 42 H N -0.174 118.931 119.070 0.059 0.000 2.771 42 H HA 0.367 4.923 4.556 0.000 0.000 0.364 42 H C 1.110 176.473 175.328 0.059 0.000 1.133 42 H CA 0.298 56.373 56.048 0.044 0.000 1.423 42 H CB 0.851 30.631 29.762 0.029 0.000 1.425 42 H HN 0.716 nan 8.280 nan 0.000 0.606 43 A N 2.325 125.262 122.820 0.196 0.000 2.483 43 A HA 0.107 4.427 4.320 0.000 0.000 0.238 43 A C -0.066 177.576 177.584 0.097 0.000 1.070 43 A CA -0.112 52.001 52.037 0.127 0.000 0.770 43 A CB 0.162 19.209 19.000 0.078 0.000 1.008 43 A HN 0.814 nan 8.150 nan 0.000 0.497 44 E N 0.373 120.635 120.200 0.104 0.000 2.248 44 E HA 0.565 4.915 4.350 0.000 0.000 0.267 44 E C -1.576 174.973 176.600 -0.086 0.000 0.877 44 E CA -0.439 55.955 56.400 -0.010 0.000 0.759 44 E CB 1.900 31.662 29.700 0.104 0.000 1.182 44 E HN 0.564 nan 8.360 nan 0.000 0.418 45 L N 2.686 123.688 121.223 -0.369 0.000 2.356 45 L HA 0.507 4.847 4.340 0.000 0.000 0.277 45 L C -1.294 175.257 176.870 -0.532 0.000 0.996 45 L CA -0.876 53.793 54.840 -0.285 0.000 0.822 45 L CB 0.828 42.798 42.059 -0.149 0.000 1.256 45 L HN 0.507 nan 8.230 nan 0.000 0.413 46 Y N 2.691 123.066 120.300 0.125 0.000 2.488 46 Y HA 0.549 5.099 4.550 0.000 0.000 0.330 46 Y C 0.605 176.548 175.900 0.072 0.000 1.013 46 Y CA -0.873 57.291 58.100 0.107 0.000 1.304 46 Y CB 1.314 39.866 38.460 0.154 0.000 1.098 46 Y HN 0.571 nan 8.280 nan 0.000 0.498 47 R N 0.851 121.435 120.500 0.140 0.000 3.883 47 R HA -0.288 4.052 4.340 0.000 0.000 0.407 47 R C 1.629 177.964 176.300 0.057 0.000 0.242 47 R CA 1.722 57.874 56.100 0.086 0.000 1.306 47 R CB -1.471 28.885 30.300 0.093 0.000 0.973 47 R HN 0.884 nan 8.270 nan 0.000 0.574 48 G N 0.114 108.944 108.800 0.051 0.000 2.813 48 G HA2 0.366 4.326 3.960 0.000 0.000 0.209 48 G HA3 0.366 4.326 3.960 0.000 0.000 0.209 48 G C 0.011 174.911 174.900 -0.000 0.000 1.150 48 G CA 0.521 45.633 45.100 0.019 0.000 0.785 48 G HN 0.700 nan 8.290 nan 0.000 0.535 49 A N 0.900 123.737 122.820 0.028 0.000 2.289 49 A HA 0.629 4.949 4.320 0.000 0.000 0.298 49 A C -0.116 177.407 177.584 -0.102 0.000 1.208 49 A CA -0.602 51.399 52.037 -0.061 0.000 0.845 49 A CB 0.403 19.406 19.000 0.004 0.000 1.125 49 A HN 0.414 nan 8.150 nan 0.000 0.517 50 E N 2.040 122.089 120.200 -0.253 0.000 2.191 50 E HA 0.532 4.882 4.350 0.000 0.000 0.263 50 E C -1.987 174.438 176.600 -0.293 0.000 0.881 50 E CA -0.524 55.774 56.400 -0.171 0.000 0.757 50 E CB 0.892 30.543 29.700 -0.082 0.000 1.147 50 E HN 0.534 nan 8.360 nan 0.000 0.414 51 Y N 2.931 123.272 120.300 0.068 0.000 2.491 51 Y HA 0.162 4.712 4.550 0.000 0.000 0.334 51 Y C 1.379 177.310 175.900 0.052 0.000 0.969 51 Y CA -0.474 57.668 58.100 0.070 0.000 1.241 51 Y CB 1.727 40.260 38.460 0.121 0.000 1.105 51 Y HN 0.798 nan 8.280 nan 0.000 0.503 52 S N 0.357 116.132 115.700 0.125 0.000 2.436 52 S HA 0.021 4.491 4.470 0.000 0.000 0.228 52 S C 0.431 175.103 174.600 0.121 0.000 1.014 52 S CA 0.151 58.411 58.200 0.101 0.000 0.950 52 S CB -0.118 63.116 63.200 0.057 0.000 0.784 52 S HN 0.252 nan 8.310 nan 0.000 0.504 53 V N 3.500 123.479 119.914 0.109 0.000 2.364 53 V HA 0.490 4.610 4.120 0.000 0.000 0.272 53 V C -0.644 175.468 176.094 0.029 0.000 1.036 53 V CA -0.641 61.697 62.300 0.064 0.000 0.880 53 V CB 0.648 32.416 31.823 -0.091 0.000 0.991 53 V HN 0.425 nan 8.190 nan 0.000 0.460 54 N N 3.538 122.303 118.700 0.108 0.000 2.287 54 N HA 0.478 5.218 4.740 0.000 0.000 0.289 54 N C -0.866 174.738 175.510 0.158 0.000 1.066 54 N CA -0.511 52.588 53.050 0.081 0.000 0.841 54 N CB 2.152 40.725 38.487 0.144 0.000 1.599 54 N HN 0.328 nan 8.380 nan 0.000 0.476 55 F N 0.916 120.981 119.950 0.190 0.000 2.496 55 F HA 0.210 4.737 4.527 0.000 0.000 0.344 55 F C 0.770 176.658 175.800 0.147 0.000 1.155 55 F CA -0.087 58.042 58.000 0.216 0.000 1.302 55 F CB 0.543 39.608 39.000 0.108 0.000 1.159 55 F HN 0.104 nan 8.300 nan 0.000 0.595 56 L N 4.297 125.732 121.223 0.354 0.000 2.325 56 L HA 0.399 4.739 4.340 0.000 0.000 0.278 56 L C -2.202 174.766 176.870 0.163 0.000 1.023 56 L CA -2.123 52.830 54.840 0.187 0.000 0.811 56 L CB 1.303 43.427 42.059 0.108 0.000 1.249 56 L HN 0.323 nan 8.230 nan 0.000 0.431 57 P HA 0.220 nan 4.420 nan 0.000 0.271 57 P C -0.710 176.626 177.300 0.059 0.000 1.216 57 P CA -0.226 62.921 63.100 0.078 0.000 0.771 57 P CB 1.376 33.122 31.700 0.077 0.000 0.864 58 K N 1.382 121.804 120.400 0.036 0.000 2.495 58 K HA 0.583 4.903 4.320 0.000 0.000 0.268 58 K C -1.148 175.454 176.600 0.003 0.000 1.008 58 K CA -1.054 55.243 56.287 0.016 0.000 0.882 58 K CB 2.072 34.590 32.500 0.030 0.000 1.443 58 K HN 0.138 nan 8.250 nan 0.000 0.447 59 V N 1.446 121.354 119.914 -0.009 0.000 2.531 59 V HA 0.346 4.466 4.120 0.000 0.000 0.301 59 V C -0.320 175.775 176.094 0.002 0.000 1.034 59 V CA -0.867 61.428 62.300 -0.009 0.000 0.865 59 V CB 1.881 33.693 31.823 -0.020 0.000 0.995 59 V HN 0.502 nan 8.190 nan 0.000 0.424 60 K N 5.077 125.480 120.400 0.005 0.000 2.185 60 K HA 0.669 4.989 4.320 0.000 0.000 0.269 60 K C -1.238 175.370 176.600 0.013 0.000 0.987 60 K CA -0.500 55.797 56.287 0.017 0.000 0.865 60 K CB 1.227 33.730 32.500 0.004 0.000 1.090 60 K HN 0.589 nan 8.250 nan 0.000 0.450 61 I N 3.254 123.839 120.570 0.026 0.000 2.474 61 I HA 0.251 4.421 4.170 0.000 0.000 0.294 61 I C -0.549 175.585 176.117 0.028 0.000 1.005 61 I CA -0.756 60.556 61.300 0.020 0.000 1.113 61 I CB 1.918 39.928 38.000 0.016 0.000 1.289 61 I HN 0.432 nan 8.210 nan 0.000 0.436 62 D N 5.750 126.160 120.400 0.017 0.000 2.505 62 D HA 0.496 5.136 4.640 0.000 0.000 0.249 62 D C -1.171 175.137 176.300 0.014 0.000 1.082 62 D CA -0.236 53.774 54.000 0.017 0.000 0.839 62 D CB 3.331 44.133 40.800 0.004 0.000 1.317 62 D HN 0.180 nan 8.370 nan 0.000 0.497 63 V N 0.954 120.878 119.914 0.018 0.000 2.655 63 V HA 0.587 4.707 4.120 0.000 0.000 0.301 63 V C -1.210 174.892 176.094 0.014 0.000 1.082 63 V CA -0.492 61.816 62.300 0.013 0.000 0.899 63 V CB 1.582 33.413 31.823 0.013 0.000 1.014 63 V HN 0.693 nan 8.190 nan 0.000 0.429 64 A N 7.898 130.723 122.820 0.010 0.000 2.328 64 A HA 0.887 5.207 4.320 0.000 0.000 0.284 64 A C -0.255 177.334 177.584 0.008 0.000 1.160 64 A CA -0.149 51.893 52.037 0.009 0.000 0.818 64 A CB 0.282 19.285 19.000 0.006 0.000 1.087 64 A HN 1.583 nan 8.150 nan 0.000 0.504 65 I N -1.477 119.098 120.570 0.009 0.000 3.191 65 I HA 0.853 5.023 4.170 0.000 0.000 0.313 65 I C 0.076 176.197 176.117 0.007 0.000 1.193 65 I CA -1.361 59.943 61.300 0.008 0.000 0.968 65 I CB 1.896 39.901 38.000 0.008 0.000 1.262 65 I HN 0.636 nan 8.210 nan 0.000 0.456 66 A N 1.466 124.289 122.820 0.005 0.000 2.351 66 A HA 0.293 4.613 4.320 0.000 0.000 0.257 66 A C 0.604 178.191 177.584 0.005 0.000 1.087 66 A CA -0.249 51.791 52.037 0.004 0.000 0.798 66 A CB 0.099 19.101 19.000 0.003 0.000 1.033 66 A HN 0.876 nan 8.150 nan 0.000 0.488 67 D N 0.800 121.203 120.400 0.005 0.000 2.158 67 D HA -0.186 4.454 4.640 0.000 0.000 0.197 67 D C 1.253 177.555 176.300 0.003 0.000 0.995 67 D CA 1.872 55.875 54.000 0.005 0.000 0.846 67 D CB -0.142 40.660 40.800 0.004 0.000 0.941 67 D HN 0.788 nan 8.370 nan 0.000 0.456 68 D N 0.814 121.215 120.400 0.002 0.000 2.224 68 D HA -0.170 4.470 4.640 0.000 0.000 0.205 68 D C 1.384 177.684 176.300 0.001 0.000 0.965 68 D CA 0.576 54.577 54.000 0.001 0.000 0.852 68 D CB -0.513 40.287 40.800 0.001 0.000 0.947 68 D HN 0.363 nan 8.370 nan 0.000 0.494 69 Q N 0.204 120.005 119.800 0.002 0.000 2.403 69 Q HA 0.189 4.529 4.340 0.000 0.000 0.203 69 Q C 2.276 178.277 176.000 0.002 0.000 0.932 69 Q CA -0.300 55.504 55.803 0.002 0.000 0.945 69 Q CB 0.378 29.117 28.738 0.002 0.000 1.045 69 Q HN 0.260 nan 8.270 nan 0.000 0.511 70 L N 1.294 122.518 121.223 0.002 0.000 1.956 70 L HA -0.261 4.079 4.340 0.000 0.000 0.216 70 L C 1.466 178.335 176.870 -0.001 0.000 1.073 70 L CA 1.939 56.781 54.840 0.003 0.000 0.762 70 L CB -0.249 41.812 42.059 0.004 0.000 0.889 70 L HN 0.288 nan 8.230 nan 0.000 0.433 71 D N -0.464 119.935 120.400 -0.003 0.000 2.123 71 D HA -0.253 4.387 4.640 0.000 0.000 0.196 71 D C 2.041 178.336 176.300 -0.008 0.000 0.992 71 D CA 1.392 55.388 54.000 -0.007 0.000 0.833 71 D CB -0.068 40.727 40.800 -0.007 0.000 0.954 71 D HN 0.436 nan 8.370 nan 0.000 0.455 72 E N 0.351 120.548 120.200 -0.006 0.000 2.110 72 E HA -0.131 4.219 4.350 0.000 0.000 0.193 72 E C 2.004 178.601 176.600 -0.006 0.000 0.988 72 E CA 0.689 57.085 56.400 -0.006 0.000 0.804 72 E CB 0.226 29.924 29.700 -0.004 0.000 0.745 72 E HN 0.050 nan 8.360 nan 0.000 0.458 73 V N 1.536 121.448 119.914 -0.003 0.000 2.346 73 V HA -0.216 3.904 4.120 0.000 0.000 0.244 73 V C 2.515 178.606 176.094 -0.005 0.000 1.037 73 V CA 1.583 63.882 62.300 -0.002 0.000 1.029 73 V CB -0.502 31.322 31.823 0.003 0.000 0.663 73 V HN 0.470 nan 8.190 nan 0.000 0.454 74 I N -0.252 120.313 120.570 -0.007 0.000 2.361 74 I HA -0.189 3.982 4.170 0.000 0.000 0.251 74 I C 1.935 178.041 176.117 -0.018 0.000 1.133 74 I CA 2.269 63.561 61.300 -0.014 0.000 1.413 74 I CB -0.639 37.351 38.000 -0.018 0.000 1.073 74 I HN 0.289 nan 8.210 nan 0.000 0.424 75 D N 0.962 121.351 120.400 -0.018 0.000 2.103 75 D HA -0.141 4.499 4.640 0.000 0.000 0.199 75 D C 2.062 178.350 176.300 -0.020 0.000 0.978 75 D CA 1.546 55.532 54.000 -0.023 0.000 0.829 75 D CB -0.104 40.684 40.800 -0.021 0.000 0.981 75 D HN 0.467 nan 8.370 nan 0.000 0.464 76 I N -0.517 120.046 120.570 -0.012 0.000 2.353 76 I HA -0.168 4.002 4.170 0.000 0.000 0.248 76 I C 2.106 178.222 176.117 -0.002 0.000 1.119 76 I CA 0.470 61.766 61.300 -0.007 0.000 1.417 76 I CB 0.209 38.207 38.000 -0.004 0.000 1.078 76 I HN -0.038 nan 8.210 nan 0.000 0.421 77 V N -0.432 119.481 119.914 -0.003 0.000 2.427 77 V HA -0.256 3.864 4.120 0.000 0.000 0.248 77 V C 2.478 178.575 176.094 0.005 0.000 1.051 77 V CA 2.011 64.311 62.300 0.000 0.000 1.048 77 V CB -0.365 31.457 31.823 -0.002 0.000 0.666 77 V HN 0.379 nan 8.190 nan 0.000 0.456 78 S N -0.373 115.326 115.700 -0.002 0.000 2.359 78 S HA -0.244 4.226 4.470 0.000 0.000 0.224 78 S C 1.985 176.605 174.600 0.034 0.000 1.035 78 S CA 1.751 59.956 58.200 0.008 0.000 1.018 78 S CB -0.231 62.957 63.200 -0.020 0.000 0.876 78 S HN 0.601 nan 8.310 nan 0.000 0.448 79 K N 1.296 121.699 120.400 0.005 0.000 2.025 79 K HA 0.078 4.398 4.320 0.000 0.000 0.207 79 K C 2.332 178.973 176.600 0.068 0.000 1.049 79 K CA 1.146 57.439 56.287 0.010 0.000 0.933 79 K CB -0.293 32.194 32.500 -0.020 0.000 0.714 79 K HN 0.311 nan 8.250 nan 0.000 0.438 80 A N 1.047 123.893 122.820 0.044 0.000 2.015 80 A HA -0.017 4.303 4.320 0.000 0.000 0.219 80 A C 2.145 179.752 177.584 0.040 0.000 1.163 80 A CA 1.688 53.749 52.037 0.041 0.000 0.646 80 A CB -0.377 18.635 19.000 0.020 0.000 0.806 80 A HN 0.323 nan 8.150 nan 0.000 0.448 81 A N -2.249 120.596 122.820 0.041 0.000 2.220 81 A HA 0.333 4.653 4.320 0.000 0.000 0.211 81 A C 0.698 178.299 177.584 0.028 0.000 1.176 81 A CA -0.279 51.759 52.037 0.002 0.000 0.834 81 A CB -0.341 18.647 19.000 -0.020 0.000 0.868 81 A HN 0.489 nan 8.150 nan 0.000 0.488 82 Y N 1.597 121.879 120.300 -0.031 0.000 2.511 82 Y HA 0.247 4.797 4.550 0.000 0.000 0.332 82 Y C 1.505 177.409 175.900 0.008 0.000 1.177 82 Y CA 1.214 59.303 58.100 -0.017 0.000 1.422 82 Y CB 0.964 39.417 38.460 -0.012 0.000 1.271 82 Y HN 0.167 nan 8.280 nan 0.000 0.550 83 T N 0.164 114.323 114.554 -0.657 0.000 2.993 83 T HA 0.309 4.659 4.350 0.000 0.000 0.260 83 T C 1.203 175.485 174.700 -0.696 0.000 0.939 83 T CA 0.377 62.224 62.100 -0.423 0.000 0.886 83 T CB -0.062 68.732 68.868 -0.123 0.000 1.209 83 T HN 1.340 nan 8.240 nan 0.000 0.518 84 G N 1.708 109.725 108.800 -1.305 0.000 2.195 84 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 84 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 84 G C -0.006 174.716 174.900 -0.296 0.000 0.984 84 G CA 0.115 44.745 45.100 -0.785 0.000 0.633 84 G HN 0.638 nan 8.290 nan 0.000 0.525 85 K N 0.290 120.541 120.400 -0.248 0.000 2.095 85 K HA 0.556 4.876 4.320 0.000 0.000 0.252 85 K C 0.553 177.098 176.600 -0.091 0.000 0.977 85 K CA -1.137 55.081 56.287 -0.115 0.000 0.900 85 K CB 1.811 34.274 32.500 -0.062 0.000 1.060 85 K HN 0.314 nan 8.250 nan 0.000 0.449 86 I N 0.894 121.428 120.570 -0.060 0.000 2.741 86 I HA -0.058 4.112 4.170 0.000 0.000 0.288 86 I C 0.891 176.973 176.117 -0.058 0.000 1.192 86 I CA 1.655 62.921 61.300 -0.056 0.000 1.426 86 I CB -0.037 37.931 38.000 -0.054 0.000 1.367 86 I HN 0.939 nan 8.210 nan 0.000 0.563 87 G N 4.747 113.511 108.800 -0.060 0.000 2.148 87 G HA2 -0.226 3.734 3.960 0.000 0.000 0.203 87 G HA3 -0.226 3.734 3.960 0.000 0.000 0.203 87 G C 0.555 175.420 174.900 -0.057 0.000 0.993 87 G CA 0.174 45.241 45.100 -0.055 0.000 0.661 87 G HN 0.688 nan 8.290 nan 0.000 0.518 88 D N 0.601 120.959 120.400 -0.069 0.000 2.221 88 D HA 0.321 4.961 4.640 0.000 0.000 0.204 88 D C 1.833 178.091 176.300 -0.069 0.000 0.982 88 D CA 2.680 56.629 54.000 -0.086 0.000 0.857 88 D CB -0.083 40.663 40.800 -0.088 0.000 0.934 88 D HN 1.754 nan 8.370 nan 0.000 0.475 89 G N -0.593 108.177 108.800 -0.050 0.000 2.498 89 G HA2 -0.087 3.874 3.960 0.000 0.000 0.651 89 G HA3 -0.087 3.874 3.960 0.000 0.000 0.651 89 G C -0.852 174.000 174.900 -0.081 0.000 1.284 89 G CA -0.626 44.449 45.100 -0.042 0.000 0.950 89 G HN 0.045 nan 8.290 nan 0.000 0.511 90 K N -0.989 119.332 120.400 -0.133 0.000 2.346 90 K HA 0.811 5.131 4.320 0.000 0.000 0.238 90 K C -0.653 175.730 176.600 -0.362 0.000 1.039 90 K CA -0.881 55.209 56.287 -0.328 0.000 0.861 90 K CB 2.289 34.400 32.500 -0.647 0.000 1.278 90 K HN 0.549 nan 8.250 nan 0.000 0.460 91 I N 1.569 121.862 120.570 -0.461 0.000 2.447 91 I HA 0.329 4.499 4.170 0.000 0.000 0.287 91 I C -1.150 174.732 176.117 -0.391 0.000 1.023 91 I CA -0.691 60.443 61.300 -0.276 0.000 1.083 91 I CB 0.968 38.894 38.000 -0.124 0.000 1.245 91 I HN 0.352 nan 8.210 nan 0.000 0.434 92 F N 5.572 125.522 119.950 0.001 0.000 2.450 92 F HA 0.659 5.186 4.527 0.000 0.000 0.332 92 F C -0.054 175.746 175.800 0.001 0.000 1.093 92 F CA -1.042 56.959 58.000 0.002 0.000 1.003 92 F CB 1.736 40.738 39.000 0.002 0.000 1.151 92 F HN -0.039 nan 8.300 nan 0.000 0.474 93 V N 2.316 122.334 119.914 0.173 0.000 2.588 93 V HA 0.865 4.985 4.120 0.000 0.000 0.304 93 V C -0.527 175.619 176.094 0.087 0.000 1.042 93 V CA -0.702 61.658 62.300 0.099 0.000 0.877 93 V CB 1.514 33.368 31.823 0.053 0.000 0.996 93 V HN 0.955 nan 8.190 nan 0.000 0.425 94 A N 3.264 126.122 122.820 0.063 0.000 2.498 94 A HA 0.853 5.173 4.320 0.000 0.000 0.298 94 A C -0.828 176.773 177.584 0.027 0.000 1.075 94 A CA -0.697 51.365 52.037 0.042 0.000 0.714 94 A CB 1.763 20.782 19.000 0.031 0.000 1.299 94 A HN 0.807 nan 8.150 nan 0.000 0.407 95 E N 0.936 121.148 120.200 0.020 0.000 2.259 95 E HA 0.477 4.827 4.350 0.000 0.000 0.281 95 E C -1.307 175.299 176.600 0.010 0.000 1.037 95 E CA 0.099 56.507 56.400 0.014 0.000 0.854 95 E CB 0.529 30.236 29.700 0.012 0.000 1.051 95 E HN 0.501 nan 8.360 nan 0.000 0.409 96 L N 5.173 126.401 121.223 0.008 0.000 2.275 96 L HA 0.224 4.564 4.340 0.000 0.000 0.288 96 L C 1.070 177.942 176.870 0.004 0.000 1.046 96 L CA -0.106 54.737 54.840 0.005 0.000 0.805 96 L CB 1.201 43.263 42.059 0.005 0.000 1.193 96 L HN 0.750 nan 8.230 nan 0.000 0.426 97 Q N 2.657 122.459 119.800 0.002 0.000 2.269 97 Q HA 0.133 4.473 4.340 0.000 0.000 0.201 97 Q C 0.162 176.162 176.000 0.001 0.000 0.946 97 Q CA 0.821 56.625 55.803 0.002 0.000 0.877 97 Q CB 0.589 29.328 28.738 0.001 0.000 0.963 97 Q HN 0.461 nan 8.270 nan 0.000 0.472 98 R N -0.773 119.728 120.500 0.001 0.000 2.634 98 R HA 0.424 4.764 4.340 0.000 0.000 0.263 98 R C -2.066 174.234 176.300 -0.000 0.000 1.060 98 R CA -0.368 55.732 56.100 0.000 0.000 0.898 98 R CB 2.162 32.462 30.300 -0.000 0.000 1.253 98 R HN -0.142 nan 8.270 nan 0.000 0.461 99 V N 4.123 124.037 119.914 0.000 0.000 2.686 99 V HA 0.589 4.709 4.120 0.000 0.000 0.306 99 V C -0.861 175.233 176.094 -0.000 0.000 1.065 99 V CA -0.708 61.592 62.300 -0.000 0.000 0.894 99 V CB 1.976 33.799 31.823 0.001 0.000 1.004 99 V HN 0.551 nan 8.190 nan 0.000 0.424 100 I N 3.603 124.172 120.570 -0.001 0.000 2.582 100 I HA 0.541 4.711 4.170 0.000 0.000 0.292 100 I C -0.106 176.010 176.117 -0.001 0.000 1.066 100 I CA -0.519 60.780 61.300 -0.001 0.000 1.053 100 I CB 2.191 40.190 38.000 -0.002 0.000 1.241 100 I HN 0.626 nan 8.210 nan 0.000 0.421 101 R N 5.803 126.303 120.500 -0.001 0.000 2.210 101 R HA 0.444 4.784 4.340 0.000 0.000 0.338 101 R C 0.592 176.891 176.300 -0.001 0.000 1.062 101 R CA -0.092 56.007 56.100 -0.001 0.000 0.902 101 R CB 0.400 30.699 30.300 -0.001 0.000 1.050 101 R HN 0.705 nan 8.270 nan 0.000 0.461 102 I N 3.311 123.880 120.570 -0.002 0.000 2.145 102 I HA -0.373 3.797 4.170 0.000 0.000 0.244 102 I C 2.434 178.550 176.117 -0.002 0.000 1.075 102 I CA 1.641 62.940 61.300 -0.002 0.000 1.332 102 I CB -0.244 37.754 38.000 -0.003 0.000 1.033 102 I HN 0.711 nan 8.210 nan 0.000 0.410 103 R N 0.329 120.828 120.500 -0.001 0.000 2.105 103 R HA -0.192 4.148 4.340 0.000 0.000 0.239 103 R C 2.034 178.333 176.300 -0.001 0.000 1.135 103 R CA 2.203 58.302 56.100 -0.001 0.000 0.967 103 R CB -0.112 30.188 30.300 -0.001 0.000 0.861 103 R HN 0.579 nan 8.270 nan 0.000 0.442 104 T N -5.821 108.733 114.554 -0.001 0.000 2.958 104 T HA 0.262 4.612 4.350 0.000 0.000 0.256 104 T C 1.117 175.816 174.700 -0.001 0.000 0.983 104 T CA 0.343 62.443 62.100 -0.001 0.000 0.924 104 T CB 1.113 69.981 68.868 -0.000 0.000 1.136 104 T HN 0.332 nan 8.240 nan 0.000 0.506 105 G N 1.594 110.394 108.800 -0.001 0.000 2.143 105 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 105 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 105 G C -0.271 174.629 174.900 -0.001 0.000 0.991 105 G CA 0.102 45.202 45.100 -0.001 0.000 0.689 105 G HN 0.676 nan 8.290 nan 0.000 0.522 106 E N 0.303 120.503 120.200 -0.001 0.000 2.373 106 E HA 0.566 4.916 4.350 0.000 0.000 0.267 106 E C 0.734 177.334 176.600 -0.000 0.000 1.032 106 E CA 0.304 56.704 56.400 -0.000 0.000 0.889 106 E CB 0.989 30.689 29.700 -0.000 0.000 0.984 106 E HN 0.646 nan 8.360 nan 0.000 0.425 107 A N 3.107 125.927 122.820 -0.000 0.000 2.281 107 A HA 0.389 4.709 4.320 0.000 0.000 0.329 107 A C 0.040 177.624 177.584 0.000 0.000 1.122 107 A CA -0.606 51.431 52.037 0.000 0.000 0.850 107 A CB 0.616 19.616 19.000 0.000 0.000 1.207 107 A HN 0.745 nan 8.150 nan 0.000 0.495 108 D N -0.030 120.371 120.400 0.001 0.000 4.092 108 D HA -0.306 4.334 4.640 0.000 0.000 0.241 108 D C 1.117 177.418 176.300 0.001 0.000 0.686 108 D CA 2.582 56.582 54.000 0.001 0.000 0.904 108 D CB -0.907 39.894 40.800 0.001 0.000 0.399 108 D HN 0.738 nan 8.370 nan 0.000 0.335 109 E N 0.434 120.635 120.200 0.002 0.000 2.160 109 E HA 0.031 4.381 4.350 0.000 0.000 0.195 109 E C 1.848 178.449 176.600 0.001 0.000 0.991 109 E CA 1.729 58.130 56.400 0.002 0.000 0.810 109 E CB -0.329 29.372 29.700 0.002 0.000 0.742 109 E HN 0.470 nan 8.360 nan 0.000 0.466 110 A N 0.653 123.473 122.820 0.001 0.000 2.167 110 A HA 0.269 4.589 4.320 0.000 0.000 0.214 110 A C 2.199 179.784 177.584 0.001 0.000 1.151 110 A CA 1.000 53.038 52.037 0.001 0.000 0.735 110 A CB -0.310 18.690 19.000 0.001 0.000 0.802 110 A HN 0.269 nan 8.150 nan 0.000 0.467 111 A N -0.661 122.160 122.820 0.001 0.000 2.123 111 A HA 0.445 4.765 4.320 0.000 0.000 0.214 111 A C 0.957 178.541 177.584 0.001 0.000 1.152 111 A CA 0.242 52.280 52.037 0.001 0.000 0.728 111 A CB -0.241 18.760 19.000 0.000 0.000 0.814 111 A HN 0.439 nan 8.150 nan 0.000 0.464 112 L N 0.000 121.224 121.223 0.001 0.000 2.949 112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 112 L CA 0.000 54.841 54.840 0.002 0.000 0.813 112 L CB 0.000 42.060 42.059 0.002 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502