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_G 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 1.602 122.009 120.400 0.012 0.000 2.328 2 K HA 0.797 5.121 4.320 0.007 0.000 0.246 2 K C -1.420 175.191 176.600 0.018 0.000 0.955 2 K CA -0.937 55.360 56.287 0.016 0.000 0.817 2 K CB 3.086 35.596 32.500 0.017 0.000 1.208 2 K HN 0.684 nan 8.250 nan 0.000 0.432 3 L N 1.589 122.826 121.223 0.024 0.000 2.325 3 L HA 0.388 4.732 4.340 0.007 0.000 0.281 3 L C -1.362 175.533 176.870 0.042 0.000 1.004 3 L CA -0.617 54.239 54.840 0.027 0.000 0.823 3 L CB 1.724 43.796 42.059 0.022 0.000 1.236 3 L HN 0.261 nan 8.230 nan 0.000 0.415 4 V N 3.998 123.939 119.914 0.044 0.000 2.384 4 V HA 0.568 4.692 4.120 0.007 0.000 0.287 4 V C -0.079 176.061 176.094 0.077 0.000 1.020 4 V CA -0.364 61.972 62.300 0.061 0.000 0.850 4 V CB 1.621 33.470 31.823 0.043 0.000 0.987 4 V HN 0.848 nan 8.190 nan 0.000 0.436 5 T N 4.579 119.212 114.554 0.131 0.000 2.792 5 T HA 0.674 5.029 4.350 0.007 0.000 0.280 5 T C -0.460 174.387 174.700 0.244 0.000 0.990 5 T CA -0.456 61.737 62.100 0.155 0.000 0.960 5 T CB 1.683 70.620 68.868 0.115 0.000 0.939 5 T HN 0.362 nan 8.240 nan 0.000 0.439 6 V N 4.238 124.250 119.914 0.164 0.000 2.588 6 V HA 0.553 4.678 4.120 0.007 0.000 0.304 6 V C -0.465 175.709 176.094 0.134 0.000 1.042 6 V CA -0.897 61.489 62.300 0.143 0.000 0.877 6 V CB 1.844 33.705 31.823 0.062 0.000 0.996 6 V HN 0.827 nan 8.190 nan 0.000 0.425 7 I N 6.152 126.819 120.570 0.161 0.000 2.355 7 I HA 0.612 4.786 4.170 0.007 0.000 0.288 7 I C -0.240 175.905 176.117 0.046 0.000 0.999 7 I CA -0.272 61.100 61.300 0.120 0.000 1.163 7 I CB 1.227 39.343 38.000 0.194 0.000 1.316 7 I HN 0.670 nan 8.210 nan 0.000 0.454 8 I N 2.194 122.762 120.570 -0.004 0.000 3.466 8 I HA 0.561 4.736 4.170 0.007 0.000 0.311 8 I C -0.882 175.158 176.117 -0.128 0.000 1.155 8 I CA -1.357 59.901 61.300 -0.071 0.000 0.959 8 I CB 1.621 39.566 38.000 -0.093 0.000 1.332 8 I HN 0.249 nan 8.210 nan 0.000 0.483 9 K N 1.610 121.852 120.400 -0.264 0.000 2.276 9 K HA 0.303 4.628 4.320 0.007 0.000 0.283 9 K C -1.983 174.350 176.600 -0.445 0.000 1.044 9 K CA -1.231 54.805 56.287 -0.418 0.000 0.944 9 K CB 0.943 32.964 32.500 -0.800 0.000 1.012 9 K HN 0.329 nan 8.250 nan 0.000 0.472 10 P HA -0.227 nan 4.420 nan 0.000 0.216 10 P C 0.775 178.032 177.300 -0.072 0.000 1.154 10 P CA 1.375 64.420 63.100 -0.092 0.000 0.865 10 P CB -0.034 31.680 31.700 0.023 0.000 0.789 11 F N -1.304 118.657 119.950 0.018 0.000 2.546 11 F HA 0.054 4.583 4.527 0.004 0.000 0.298 11 F C 1.172 176.979 175.800 0.011 0.000 1.120 11 F CA 0.702 58.709 58.000 0.013 0.000 1.456 11 F CB -1.004 38.001 39.000 0.009 0.000 1.088 11 F HN -0.215 nan 8.300 nan 0.000 0.572 12 K N 1.221 121.473 120.400 -0.247 0.000 2.576 12 K HA 0.220 4.544 4.320 0.007 0.000 0.209 12 K C 1.394 177.959 176.600 -0.059 0.000 1.049 12 K CA -0.136 56.082 56.287 -0.115 0.000 1.140 12 K CB 0.193 32.565 32.500 -0.215 0.000 0.871 12 K HN 0.433 nan 8.250 nan 0.000 0.479 13 L N 0.587 121.792 121.223 -0.029 0.000 2.049 13 L HA -0.136 4.208 4.340 0.007 0.000 0.203 13 L C 2.233 179.109 176.870 0.011 0.000 1.074 13 L CA 1.536 56.369 54.840 -0.010 0.000 0.749 13 L CB 0.019 42.078 42.059 -0.000 0.000 0.907 13 L HN 0.219 nan 8.230 nan 0.000 0.439 14 E N 0.601 120.817 120.200 0.027 0.000 2.070 14 E HA -0.281 4.073 4.350 0.007 0.000 0.197 14 E C 1.726 178.344 176.600 0.030 0.000 1.004 14 E CA 2.139 58.558 56.400 0.031 0.000 0.805 14 E CB -0.126 29.599 29.700 0.042 0.000 0.744 14 E HN 0.475 nan 8.360 nan 0.000 0.451 15 D N -0.427 119.994 120.400 0.035 0.000 2.092 15 D HA -0.155 4.489 4.640 0.007 0.000 0.193 15 D C 2.067 178.383 176.300 0.026 0.000 0.994 15 D CA 1.862 55.884 54.000 0.036 0.000 0.828 15 D CB -0.244 40.583 40.800 0.047 0.000 0.963 15 D HN 0.175 nan 8.370 nan 0.000 0.450 16 V N 1.343 121.268 119.914 0.019 0.000 2.490 16 V HA -0.196 3.928 4.120 0.007 0.000 0.250 16 V C 2.559 178.662 176.094 0.014 0.000 1.061 16 V CA 1.223 63.532 62.300 0.015 0.000 1.064 16 V CB -0.502 31.325 31.823 0.007 0.000 0.670 16 V HN 0.144 nan 8.190 nan 0.000 0.461 17 R N 0.101 120.610 120.500 0.015 0.000 2.073 17 R HA -0.198 4.146 4.340 0.007 0.000 0.234 17 R C 2.352 178.661 176.300 0.015 0.000 1.134 17 R CA 2.056 58.164 56.100 0.014 0.000 0.952 17 R CB -0.173 30.136 30.300 0.015 0.000 0.850 17 R HN 0.596 nan 8.270 nan 0.000 0.433 18 E N -0.426 119.785 120.200 0.017 0.000 2.106 18 E HA -0.149 4.205 4.350 0.007 0.000 0.192 18 E C 1.882 178.491 176.600 0.016 0.000 0.984 18 E CA 1.095 57.505 56.400 0.017 0.000 0.806 18 E CB -0.057 29.655 29.700 0.020 0.000 0.750 18 E HN 0.423 nan 8.360 nan 0.000 0.458 19 A N 0.788 123.618 122.820 0.017 0.000 1.902 19 A HA -0.176 4.149 4.320 0.007 0.000 0.217 19 A C 2.035 179.626 177.584 0.012 0.000 1.181 19 A CA 1.012 53.058 52.037 0.015 0.000 0.623 19 A CB -0.416 18.595 19.000 0.017 0.000 0.818 19 A HN 0.145 nan 8.150 nan 0.000 0.443 20 L N -0.310 120.920 121.223 0.012 0.000 2.083 20 L HA -0.060 4.284 4.340 0.007 0.000 0.209 20 L C 2.712 179.588 176.870 0.010 0.000 1.083 20 L CA 1.962 56.808 54.840 0.011 0.000 0.752 20 L CB -1.065 41.001 42.059 0.011 0.000 0.899 20 L HN 0.337 nan 8.230 nan 0.000 0.433 21 S N -1.178 114.528 115.700 0.010 0.000 2.402 21 S HA -0.119 4.355 4.470 0.007 0.000 0.229 21 S C 2.040 176.645 174.600 0.009 0.000 1.021 21 S CA 1.188 59.393 58.200 0.009 0.000 0.974 21 S CB -0.032 63.174 63.200 0.010 0.000 0.800 21 S HN 0.506 nan 8.310 nan 0.000 0.484 22 S N 1.792 117.497 115.700 0.009 0.000 2.419 22 S HA -0.058 4.416 4.470 0.007 0.000 0.235 22 S C 1.535 176.139 174.600 0.006 0.000 1.019 22 S CA 1.225 59.429 58.200 0.008 0.000 0.982 22 S CB -0.472 62.733 63.200 0.009 0.000 0.789 22 S HN 0.791 nan 8.310 nan 0.000 0.490 23 I N -2.293 118.280 120.570 0.006 0.000 3.941 23 I HA 0.558 4.732 4.170 0.007 0.000 0.335 23 I C 1.111 177.232 176.117 0.005 0.000 1.402 23 I CA 0.063 61.366 61.300 0.005 0.000 1.112 23 I CB -0.223 37.779 38.000 0.004 0.000 1.043 23 I HN 0.216 nan 8.210 nan 0.000 0.395 24 G N 2.393 111.197 108.800 0.006 0.000 2.136 24 G HA2 -0.233 3.732 3.960 0.007 0.000 0.242 24 G HA3 -0.233 3.732 3.960 0.007 0.000 0.242 24 G C -0.072 174.832 174.900 0.006 0.000 0.989 24 G CA 0.037 45.140 45.100 0.006 0.000 0.682 24 G HN 0.473 nan 8.290 nan 0.000 0.522 25 I N 0.919 121.493 120.570 0.007 0.000 2.347 25 I HA 0.263 4.438 4.170 0.007 0.000 0.283 25 I C 1.256 177.378 176.117 0.008 0.000 1.058 25 I CA -0.641 60.663 61.300 0.008 0.000 1.202 25 I CB 1.337 39.342 38.000 0.008 0.000 1.386 25 I HN 0.007 nan 8.210 nan 0.000 0.475 26 Q N 3.640 123.444 119.800 0.008 0.000 2.339 26 Q HA 0.153 4.497 4.340 0.007 0.000 0.205 26 Q C 1.073 177.077 176.000 0.008 0.000 0.925 26 Q CA 0.159 55.967 55.803 0.008 0.000 0.898 26 Q CB 0.745 29.488 28.738 0.007 0.000 1.013 26 Q HN 0.760 nan 8.270 nan 0.000 0.504 27 G N 1.638 110.442 108.800 0.007 0.000 2.353 27 G HA2 0.504 4.469 3.960 0.007 0.000 0.284 27 G HA3 0.504 4.469 3.960 0.007 0.000 0.284 27 G C -0.602 174.303 174.900 0.008 0.000 1.172 27 G CA -0.188 44.916 45.100 0.007 0.000 0.854 27 G HN 0.121 nan 8.290 nan 0.000 0.485 28 L N -0.722 120.506 121.223 0.008 0.000 2.940 28 L HA 0.825 5.170 4.340 0.007 0.000 0.270 28 L C -0.495 176.379 176.870 0.008 0.000 1.030 28 L CA -1.001 53.844 54.840 0.009 0.000 0.928 28 L CB 1.234 43.300 42.059 0.011 0.000 1.506 28 L HN 0.341 nan 8.230 nan 0.000 0.405 29 T N 0.366 114.925 114.554 0.008 0.000 2.861 29 T HA 0.840 5.194 4.350 0.007 0.000 0.287 29 T C -0.918 173.786 174.700 0.007 0.000 1.003 29 T CA -0.584 61.520 62.100 0.006 0.000 0.977 29 T CB 2.017 70.888 68.868 0.004 0.000 0.996 29 T HN 0.584 nan 8.240 nan 0.000 0.448 30 V N 2.781 122.698 119.914 0.006 0.000 2.735 30 V HA 0.748 4.872 4.120 0.007 0.000 0.310 30 V C -0.312 175.785 176.094 0.004 0.000 1.061 30 V CA -0.644 61.660 62.300 0.006 0.000 0.913 30 V CB 2.391 34.219 31.823 0.007 0.000 1.005 30 V HN 1.070 nan 8.190 nan 0.000 0.428 31 T N 2.794 117.351 114.554 0.005 0.000 2.912 31 T HA 0.379 4.733 4.350 0.007 0.000 0.299 31 T C -0.781 173.923 174.700 0.007 0.000 1.052 31 T CA -0.576 61.525 62.100 0.003 0.000 0.996 31 T CB 2.085 70.952 68.868 -0.002 0.000 1.070 31 T HN 0.721 nan 8.240 nan 0.000 0.465 32 E N 2.467 122.671 120.200 0.007 0.000 2.194 32 E HA 0.496 4.850 4.350 0.007 0.000 0.284 32 E C -0.427 176.181 176.600 0.013 0.000 1.035 32 E CA -0.537 55.870 56.400 0.013 0.000 0.836 32 E CB 0.767 30.475 29.700 0.013 0.000 1.070 32 E HN 0.557 nan 8.360 nan 0.000 0.401 33 V N 1.421 121.350 119.914 0.026 0.000 3.155 33 V HA 0.643 4.767 4.120 0.007 0.000 0.313 33 V C -0.969 175.166 176.094 0.069 0.000 1.162 33 V CA -1.121 61.200 62.300 0.035 0.000 1.048 33 V CB 2.146 33.992 31.823 0.038 0.000 1.092 33 V HN 0.414 nan 8.190 nan 0.000 0.447 34 K N 1.244 121.703 120.400 0.098 0.000 2.323 34 K HA 0.717 5.041 4.320 0.007 0.000 0.259 34 K C -0.148 176.675 176.600 0.372 0.000 0.947 34 K CA 0.048 56.460 56.287 0.209 0.000 0.819 34 K CB 1.757 34.325 32.500 0.112 0.000 1.109 34 K HN 1.219 nan 8.250 nan 0.000 0.429 35 G N 1.783 110.789 108.800 0.343 0.000 2.416 35 G HA2 0.698 4.662 3.960 0.007 0.000 0.329 35 G HA3 0.698 4.662 3.960 0.007 0.000 0.329 35 G C -1.564 173.409 174.900 0.122 0.000 1.173 35 G CA -0.415 44.836 45.100 0.252 0.000 0.929 35 G HN 0.383 nan 8.290 nan 0.000 0.475 36 F N 0.876 120.701 119.950 -0.207 0.000 2.578 36 F HA 0.750 5.281 4.527 0.007 0.000 0.311 36 F C 0.471 176.141 175.800 -0.218 0.000 1.094 36 F CA 0.596 58.322 58.000 -0.456 0.000 0.923 36 F CB 2.318 40.679 39.000 -1.065 0.000 1.230 36 F HN 0.974 nan 8.300 nan 0.000 0.450 37 G N 4.414 112.835 108.800 -0.631 0.000 2.600 37 G HA2 0.072 4.037 3.960 0.007 0.000 0.072 37 G HA3 0.072 4.037 3.960 0.007 0.000 0.072 37 G C 0.115 174.772 174.900 -0.404 0.000 1.051 37 G CA -0.421 44.487 45.100 -0.321 0.000 1.230 37 G HN 0.548 nan 8.290 nan 0.000 0.547 38 R N 0.263 120.618 120.500 -0.242 0.000 2.062 38 R HA 0.193 4.537 4.340 0.007 0.000 0.226 38 R C 1.512 177.669 176.300 -0.238 0.000 1.125 38 R CA 1.007 56.988 56.100 -0.198 0.000 0.966 38 R CB -0.057 30.175 30.300 -0.113 0.000 0.861 38 R HN 0.448 nan 8.270 nan 0.000 0.433 39 Q N 1.984 121.644 119.800 -0.234 0.000 2.294 39 Q HA 0.100 4.444 4.340 0.007 0.000 0.257 39 Q C -1.091 174.699 176.000 -0.351 0.000 0.955 39 Q CA -0.198 55.472 55.803 -0.222 0.000 0.936 39 Q CB 0.818 29.468 28.738 -0.146 0.000 1.188 39 Q HN 0.076 nan 8.270 nan 0.000 0.420 40 K N 1.677 121.859 120.400 -0.363 0.000 2.400 40 K HA 0.684 5.008 4.320 0.007 0.000 0.246 40 K C -0.072 176.332 176.600 -0.327 0.000 0.995 40 K CA -0.963 55.054 56.287 -0.449 0.000 0.840 40 K CB 1.096 33.221 32.500 -0.624 0.000 1.293 40 K HN 0.523 nan 8.250 nan 0.000 0.445 41 G N 0.853 109.521 108.800 -0.220 0.000 2.554 41 G HA2 0.110 4.075 3.960 0.007 0.000 0.238 41 G HA3 0.110 4.075 3.960 0.007 0.000 0.238 41 G C -0.820 173.956 174.900 -0.207 0.000 1.259 41 G CA -0.330 44.646 45.100 -0.208 0.000 0.843 41 G HN 0.618 nan 8.290 nan 0.000 0.582 42 H N 0.185 119.293 119.070 0.063 0.000 2.610 42 H HA 0.473 5.032 4.556 0.007 0.000 0.336 42 H C 0.953 176.323 175.328 0.069 0.000 1.087 42 H CA 0.101 56.179 56.048 0.050 0.000 1.405 42 H CB 0.922 30.705 29.762 0.035 0.000 1.460 42 H HN 0.723 nan 8.280 nan 0.000 0.538 43 A N 3.354 126.271 122.820 0.161 0.000 2.586 43 A HA 0.112 4.436 4.320 0.007 0.000 0.231 43 A C 0.177 177.822 177.584 0.101 0.000 1.055 43 A CA -0.140 51.972 52.037 0.125 0.000 0.756 43 A CB -0.147 18.900 19.000 0.078 0.000 0.988 43 A HN 0.897 nan 8.150 nan 0.000 0.509 44 E N 1.011 121.270 120.200 0.099 0.000 2.272 44 E HA 0.598 4.952 4.350 0.007 0.000 0.269 44 E C -1.408 175.096 176.600 -0.161 0.000 0.877 44 E CA -0.870 55.512 56.400 -0.030 0.000 0.755 44 E CB 1.654 31.369 29.700 0.026 0.000 1.192 44 E HN 0.508 nan 8.360 nan 0.000 0.422 45 L N 2.644 123.632 121.223 -0.391 0.000 2.322 45 L HA 0.501 4.845 4.340 0.007 0.000 0.281 45 L C -1.908 174.614 176.870 -0.580 0.000 1.014 45 L CA -0.501 54.120 54.840 -0.363 0.000 0.815 45 L CB 0.862 42.801 42.059 -0.199 0.000 1.247 45 L HN 0.558 nan 8.230 nan 0.000 0.421 46 Y N 5.506 125.823 120.300 0.029 0.000 2.402 46 Y HA 0.599 5.153 4.550 0.007 0.000 0.325 46 Y C 0.611 176.519 175.900 0.014 0.000 1.009 46 Y CA -0.756 57.378 58.100 0.058 0.000 1.278 46 Y CB 1.267 39.811 38.460 0.141 0.000 1.105 46 Y HN 0.730 nan 8.280 nan 0.000 0.476 47 R N 0.765 121.331 120.500 0.110 0.000 3.869 47 R HA -0.294 4.050 4.340 0.007 0.000 0.424 47 R C 1.697 178.006 176.300 0.015 0.000 0.241 47 R CA 1.671 57.806 56.100 0.057 0.000 1.351 47 R CB -1.457 28.884 30.300 0.070 0.000 0.979 47 R HN 0.899 nan 8.270 nan 0.000 0.572 48 G N 0.229 109.035 108.800 0.010 0.000 2.511 48 G HA2 0.269 4.234 3.960 0.007 0.000 0.217 48 G HA3 0.269 4.234 3.960 0.007 0.000 0.217 48 G C 0.305 175.168 174.900 -0.062 0.000 1.133 48 G CA 0.629 45.717 45.100 -0.020 0.000 0.792 48 G HN 0.760 nan 8.290 nan 0.000 0.539 49 A N 0.268 123.040 122.820 -0.082 0.000 2.371 49 A HA 0.603 4.927 4.320 0.007 0.000 0.257 49 A C -0.252 177.111 177.584 -0.370 0.000 1.089 49 A CA -0.245 51.641 52.037 -0.252 0.000 0.794 49 A CB 0.374 19.193 19.000 -0.301 0.000 1.029 49 A HN 0.392 nan 8.150 nan 0.000 0.488 50 E N 0.269 120.176 120.200 -0.489 0.000 2.234 50 E HA 0.505 4.859 4.350 0.007 0.000 0.266 50 E C -2.041 174.286 176.600 -0.455 0.000 0.877 50 E CA -0.319 55.870 56.400 -0.352 0.000 0.758 50 E CB 1.832 31.437 29.700 -0.159 0.000 1.170 50 E HN 0.556 nan 8.360 nan 0.000 0.415 51 Y N 1.174 121.520 120.300 0.077 0.000 2.363 51 Y HA 0.143 4.697 4.550 0.007 0.000 0.325 51 Y C 1.088 177.041 175.900 0.088 0.000 0.984 51 Y CA -0.785 57.375 58.100 0.101 0.000 1.248 51 Y CB 1.743 40.299 38.460 0.159 0.000 1.116 51 Y HN 0.662 nan 8.280 nan 0.000 0.470 52 S N 0.380 116.205 115.700 0.208 0.000 2.387 52 S HA 0.050 4.524 4.470 0.007 0.000 0.221 52 S C 0.391 175.096 174.600 0.174 0.000 1.041 52 S CA 0.217 58.508 58.200 0.152 0.000 0.959 52 S CB -0.330 62.932 63.200 0.103 0.000 0.843 52 S HN 0.219 nan 8.310 nan 0.000 0.488 53 V N 3.350 123.375 119.914 0.186 0.000 2.415 53 V HA 0.386 4.510 4.120 0.007 0.000 0.267 53 V C -0.409 175.824 176.094 0.231 0.000 1.042 53 V CA -0.327 62.093 62.300 0.199 0.000 1.000 53 V CB -0.599 31.289 31.823 0.108 0.000 1.015 53 V HN 0.446 nan 8.190 nan 0.000 0.478 54 N N 3.247 122.126 118.700 0.299 0.000 2.321 54 N HA 0.679 5.423 4.740 0.007 0.000 0.290 54 N C -1.131 174.613 175.510 0.391 0.000 1.212 54 N CA -0.706 52.536 53.050 0.320 0.000 0.767 54 N CB 2.089 40.718 38.487 0.237 0.000 1.494 54 N HN 0.446 nan 8.380 nan 0.000 0.479 55 F N 0.683 120.757 119.950 0.205 0.000 2.403 55 F HA 0.519 5.050 4.527 0.007 0.000 0.326 55 F C -0.082 175.795 175.800 0.129 0.000 1.081 55 F CA -0.745 57.392 58.000 0.228 0.000 1.041 55 F CB 0.948 40.030 39.000 0.136 0.000 1.234 55 F HN 0.029 nan 8.300 nan 0.000 0.503 56 L N 3.994 125.364 121.223 0.245 0.000 2.322 56 L HA 0.438 4.782 4.340 0.007 0.000 0.281 56 L C -2.294 174.671 176.870 0.159 0.000 1.014 56 L CA -2.075 52.850 54.840 0.142 0.000 0.815 56 L CB 1.975 44.054 42.059 0.034 0.000 1.247 56 L HN 0.289 nan 8.230 nan 0.000 0.421 57 P HA 0.147 nan 4.420 nan 0.000 0.271 57 P C -1.268 176.076 177.300 0.073 0.000 1.226 57 P CA -0.191 62.972 63.100 0.105 0.000 0.765 57 P CB 0.916 32.674 31.700 0.097 0.000 0.835 58 K N 1.849 122.286 120.400 0.062 0.000 2.433 58 K HA 0.624 4.948 4.320 0.007 0.000 0.252 58 K C -0.940 175.672 176.600 0.020 0.000 1.015 58 K CA -1.149 55.156 56.287 0.029 0.000 0.860 58 K CB 2.110 34.635 32.500 0.041 0.000 1.359 58 K HN 0.120 nan 8.250 nan 0.000 0.452 59 V N 1.636 121.550 119.914 -0.001 0.000 2.483 59 V HA 0.265 4.389 4.120 0.007 0.000 0.297 59 V C -0.361 175.739 176.094 0.010 0.000 1.027 59 V CA -0.851 61.449 62.300 0.001 0.000 0.855 59 V CB 1.746 33.561 31.823 -0.013 0.000 0.995 59 V HN 0.552 nan 8.190 nan 0.000 0.424 60 K N 6.095 126.505 120.400 0.017 0.000 2.234 60 K HA 0.596 4.920 4.320 0.007 0.000 0.277 60 K C -1.120 175.493 176.600 0.020 0.000 1.038 60 K CA -0.439 55.863 56.287 0.025 0.000 0.888 60 K CB 0.895 33.404 32.500 0.015 0.000 1.091 60 K HN 0.612 nan 8.250 nan 0.000 0.467 61 I N 3.832 124.421 120.570 0.030 0.000 2.354 61 I HA 0.180 4.354 4.170 0.007 0.000 0.292 61 I C -0.521 175.616 176.117 0.033 0.000 0.989 61 I CA -0.649 60.666 61.300 0.026 0.000 1.188 61 I CB 1.668 39.682 38.000 0.024 0.000 1.342 61 I HN 0.468 nan 8.210 nan 0.000 0.457 62 D N 6.673 127.086 120.400 0.022 0.000 2.453 62 D HA 0.269 4.913 4.640 0.007 0.000 0.238 62 D C -0.970 175.342 176.300 0.020 0.000 1.088 62 D CA -0.054 53.959 54.000 0.022 0.000 0.854 62 D CB 2.782 43.589 40.800 0.011 0.000 1.076 62 D HN 0.128 nan 8.370 nan 0.000 0.533 63 V N 1.760 121.689 119.914 0.025 0.000 2.444 63 V HA 0.644 4.768 4.120 0.007 0.000 0.294 63 V C -0.585 175.520 176.094 0.019 0.000 1.022 63 V CA -0.543 61.769 62.300 0.019 0.000 0.850 63 V CB 1.353 33.187 31.823 0.019 0.000 0.992 63 V HN 0.585 nan 8.190 nan 0.000 0.426 64 A N 7.926 130.755 122.820 0.014 0.000 2.331 64 A HA 0.851 5.175 4.320 0.007 0.000 0.283 64 A C -0.315 177.276 177.584 0.012 0.000 1.142 64 A CA -0.266 51.779 52.037 0.013 0.000 0.812 64 A CB 0.224 19.230 19.000 0.010 0.000 1.074 64 A HN 1.357 nan 8.150 nan 0.000 0.497 65 I N -1.477 119.100 120.570 0.012 0.000 3.191 65 I HA 0.834 5.008 4.170 0.007 0.000 0.313 65 I C 0.116 176.238 176.117 0.009 0.000 1.193 65 I CA -1.293 60.013 61.300 0.010 0.000 0.968 65 I CB 1.814 39.821 38.000 0.011 0.000 1.262 65 I HN 0.637 nan 8.210 nan 0.000 0.456 66 A N 1.060 123.884 122.820 0.007 0.000 2.351 66 A HA 0.356 4.681 4.320 0.007 0.000 0.257 66 A C 0.186 177.774 177.584 0.006 0.000 1.087 66 A CA -0.107 51.934 52.037 0.006 0.000 0.798 66 A CB -0.028 18.975 19.000 0.005 0.000 1.033 66 A HN 0.871 nan 8.150 nan 0.000 0.488 67 D N 0.070 120.474 120.400 0.006 0.000 2.264 67 D HA -0.096 4.548 4.640 0.007 0.000 0.208 67 D C 0.987 177.290 176.300 0.004 0.000 0.966 67 D CA 1.574 55.578 54.000 0.006 0.000 0.864 67 D CB 0.137 40.940 40.800 0.006 0.000 0.933 67 D HN 0.707 nan 8.370 nan 0.000 0.499 68 D N -0.184 120.218 120.400 0.003 0.000 2.340 68 D HA -0.082 4.562 4.640 0.007 0.000 0.220 68 D C 1.280 177.581 176.300 0.002 0.000 1.039 68 D CA 0.302 54.303 54.000 0.002 0.000 0.866 68 D CB -0.104 40.697 40.800 0.002 0.000 0.913 68 D HN 0.226 nan 8.370 nan 0.000 0.523 69 Q N -0.214 119.588 119.800 0.003 0.000 2.352 69 Q HA 0.140 4.484 4.340 0.007 0.000 0.212 69 Q C 2.043 178.045 176.000 0.003 0.000 0.888 69 Q CA -0.442 55.362 55.803 0.003 0.000 0.934 69 Q CB 0.592 29.332 28.738 0.005 0.000 1.093 69 Q HN 0.179 nan 8.270 nan 0.000 0.523 70 L N 1.639 122.864 121.223 0.004 0.000 1.976 70 L HA -0.304 4.040 4.340 0.007 0.000 0.223 70 L C 1.296 178.166 176.870 -0.000 0.000 1.081 70 L CA 2.207 57.049 54.840 0.004 0.000 0.784 70 L CB -0.538 41.524 42.059 0.005 0.000 0.896 70 L HN 0.296 nan 8.230 nan 0.000 0.438 71 D N -0.556 119.843 120.400 -0.003 0.000 2.149 71 D HA -0.231 4.413 4.640 0.007 0.000 0.198 71 D C 2.091 178.387 176.300 -0.007 0.000 0.990 71 D CA 1.288 55.284 54.000 -0.007 0.000 0.839 71 D CB -0.028 40.768 40.800 -0.007 0.000 0.948 71 D HN 0.494 nan 8.370 nan 0.000 0.460 72 E N 0.179 120.376 120.200 -0.004 0.000 2.106 72 E HA -0.120 4.234 4.350 0.007 0.000 0.192 72 E C 2.046 178.644 176.600 -0.003 0.000 0.984 72 E CA 0.538 56.936 56.400 -0.004 0.000 0.806 72 E CB 0.280 29.979 29.700 -0.002 0.000 0.750 72 E HN 0.014 nan 8.360 nan 0.000 0.458 73 V N 1.409 121.322 119.914 -0.001 0.000 2.255 73 V HA -0.250 3.874 4.120 0.007 0.000 0.243 73 V C 2.463 178.556 176.094 -0.002 0.000 1.038 73 V CA 1.749 64.050 62.300 0.002 0.000 1.008 73 V CB -0.657 31.169 31.823 0.006 0.000 0.645 73 V HN 0.465 nan 8.190 nan 0.000 0.449 74 I N 0.504 121.070 120.570 -0.006 0.000 2.185 74 I HA -0.294 3.881 4.170 0.007 0.000 0.246 74 I C 2.015 178.121 176.117 -0.017 0.000 1.088 74 I CA 2.647 63.939 61.300 -0.013 0.000 1.347 74 I CB -0.870 37.119 38.000 -0.020 0.000 1.041 74 I HN 0.390 nan 8.210 nan 0.000 0.415 75 D N 0.808 121.198 120.400 -0.017 0.000 2.077 75 D HA -0.208 4.436 4.640 0.007 0.000 0.196 75 D C 2.012 178.302 176.300 -0.016 0.000 0.986 75 D CA 1.726 55.713 54.000 -0.022 0.000 0.829 75 D CB -0.194 40.594 40.800 -0.021 0.000 0.983 75 D HN 0.400 nan 8.370 nan 0.000 0.453 76 I N -0.232 120.333 120.570 -0.008 0.000 2.454 76 I HA -0.175 3.999 4.170 0.007 0.000 0.254 76 I C 1.981 178.101 176.117 0.006 0.000 1.156 76 I CA 0.770 62.070 61.300 -0.001 0.000 1.433 76 I CB 0.094 38.095 38.000 0.002 0.000 1.082 76 I HN 0.019 nan 8.210 nan 0.000 0.432 77 V N -0.859 119.058 119.914 0.004 0.000 2.407 77 V HA -0.183 3.941 4.120 0.007 0.000 0.245 77 V C 2.466 178.570 176.094 0.015 0.000 1.041 77 V CA 1.758 64.064 62.300 0.010 0.000 1.040 77 V CB -0.559 31.268 31.823 0.007 0.000 0.671 77 V HN 0.367 nan 8.190 nan 0.000 0.455 78 S N 0.098 115.801 115.700 0.005 0.000 2.353 78 S HA -0.235 4.240 4.470 0.007 0.000 0.222 78 S C 1.983 176.607 174.600 0.040 0.000 1.035 78 S CA 1.746 59.953 58.200 0.011 0.000 1.025 78 S CB -0.281 62.903 63.200 -0.026 0.000 0.902 78 S HN 0.599 nan 8.310 nan 0.000 0.440 79 K N 1.494 121.899 120.400 0.008 0.000 2.026 79 K HA -0.024 4.301 4.320 0.007 0.000 0.208 79 K C 2.432 179.082 176.600 0.085 0.000 1.048 79 K CA 1.277 57.576 56.287 0.019 0.000 0.929 79 K CB -0.370 32.123 32.500 -0.011 0.000 0.713 79 K HN 0.337 nan 8.250 nan 0.000 0.439 80 A N 1.571 124.426 122.820 0.058 0.000 1.902 80 A HA -0.061 4.263 4.320 0.007 0.000 0.217 80 A C 2.281 179.905 177.584 0.068 0.000 1.181 80 A CA 1.782 53.854 52.037 0.059 0.000 0.623 80 A CB -0.527 18.494 19.000 0.035 0.000 0.818 80 A HN 0.340 nan 8.150 nan 0.000 0.443 81 A N -2.291 120.567 122.820 0.063 0.000 2.251 81 A HA 0.297 4.621 4.320 0.007 0.000 0.209 81 A C 0.696 178.320 177.584 0.067 0.000 1.187 81 A CA -0.186 51.873 52.037 0.036 0.000 0.823 81 A CB -0.461 18.544 19.000 0.010 0.000 0.846 81 A HN 0.525 nan 8.150 nan 0.000 0.486 82 Y N 1.193 121.488 120.300 -0.008 0.000 2.425 82 Y HA 0.296 4.848 4.550 0.004 0.000 0.331 82 Y C 1.549 177.468 175.900 0.031 0.000 1.157 82 Y CA 0.884 58.986 58.100 0.003 0.000 1.372 82 Y CB 1.049 39.510 38.460 0.002 0.000 1.253 82 Y HN 0.192 nan 8.280 nan 0.000 0.536 83 T N 0.231 114.341 114.554 -0.739 0.000 3.057 83 T HA 0.383 4.737 4.350 0.007 0.000 0.254 83 T C 1.245 175.446 174.700 -0.833 0.000 0.965 83 T CA 0.553 62.335 62.100 -0.530 0.000 0.978 83 T CB 0.006 68.797 68.868 -0.129 0.000 1.169 83 T HN 1.233 nan 8.240 nan 0.000 0.489 84 G N 1.827 110.001 108.800 -1.043 0.000 2.339 84 G HA2 -0.167 3.797 3.960 0.007 0.000 0.209 84 G HA3 -0.167 3.797 3.960 0.007 0.000 0.209 84 G C 0.025 174.814 174.900 -0.185 0.000 1.015 84 G CA -0.078 44.698 45.100 -0.541 0.000 0.635 84 G HN 0.743 nan 8.290 nan 0.000 0.499 85 K N 0.888 121.189 120.400 -0.165 0.000 2.180 85 K HA 0.511 4.835 4.320 0.007 0.000 0.251 85 K C 0.825 177.394 176.600 -0.053 0.000 1.014 85 K CA -0.112 56.133 56.287 -0.070 0.000 0.913 85 K CB 0.660 33.141 32.500 -0.032 0.000 1.008 85 K HN 0.474 nan 8.250 nan 0.000 0.490 86 I N -0.862 119.687 120.570 -0.035 0.000 2.692 86 I HA 0.235 4.409 4.170 0.007 0.000 0.284 86 I C 1.137 177.229 176.117 -0.042 0.000 1.159 86 I CA 0.067 61.343 61.300 -0.039 0.000 1.423 86 I CB -0.014 37.959 38.000 -0.045 0.000 1.380 86 I HN 0.781 nan 8.210 nan 0.000 0.580 87 G N 2.858 111.628 108.800 -0.051 0.000 2.137 87 G HA2 -0.256 3.708 3.960 0.007 0.000 0.237 87 G HA3 -0.256 3.708 3.960 0.007 0.000 0.237 87 G C 0.572 175.444 174.900 -0.047 0.000 1.002 87 G CA 0.293 45.361 45.100 -0.053 0.000 0.702 87 G HN 0.732 nan 8.290 nan 0.000 0.515 88 D N 0.364 120.736 120.400 -0.047 0.000 2.310 88 D HA 0.366 5.011 4.640 0.007 0.000 0.212 88 D C 1.836 178.106 176.300 -0.050 0.000 0.965 88 D CA 2.486 56.450 54.000 -0.060 0.000 0.879 88 D CB -0.114 40.654 40.800 -0.053 0.000 0.921 88 D HN 1.708 nan 8.370 nan 0.000 0.510 89 G N -0.061 108.720 108.800 -0.032 0.000 2.610 89 G HA2 -0.115 3.849 3.960 0.007 0.000 0.304 89 G HA3 -0.115 3.849 3.960 0.007 0.000 0.304 89 G C -0.978 173.901 174.900 -0.035 0.000 1.309 89 G CA -0.272 44.822 45.100 -0.011 0.000 0.906 89 G HN 0.321 nan 8.290 nan 0.000 0.521 90 K N -1.438 118.932 120.400 -0.049 0.000 2.555 90 K HA 0.750 5.074 4.320 0.007 0.000 0.279 90 K C -1.067 175.345 176.600 -0.313 0.000 0.986 90 K CA -1.143 55.011 56.287 -0.223 0.000 0.880 90 K CB 2.044 34.321 32.500 -0.373 0.000 1.474 90 K HN 0.611 nan 8.250 nan 0.000 0.433 91 I N 1.453 121.776 120.570 -0.411 0.000 2.377 91 I HA 0.402 4.577 4.170 0.007 0.000 0.293 91 I C -1.028 174.797 176.117 -0.487 0.000 0.987 91 I CA -0.862 60.271 61.300 -0.280 0.000 1.185 91 I CB 0.733 38.656 38.000 -0.128 0.000 1.341 91 I HN 0.413 nan 8.210 nan 0.000 0.455 92 F N 4.977 124.929 119.950 0.004 0.000 2.507 92 F HA 0.576 5.108 4.527 0.007 0.000 0.325 92 F C -0.224 175.578 175.800 0.003 0.000 1.116 92 F CA -0.974 57.029 58.000 0.004 0.000 0.930 92 F CB 1.813 40.817 39.000 0.006 0.000 1.146 92 F HN -0.015 nan 8.300 nan 0.000 0.447 93 V N 2.686 122.698 119.914 0.163 0.000 2.495 93 V HA 0.900 5.024 4.120 0.007 0.000 0.298 93 V C -0.416 175.731 176.094 0.089 0.000 1.031 93 V CA -0.672 61.686 62.300 0.096 0.000 0.871 93 V CB 1.449 33.301 31.823 0.049 0.000 0.988 93 V HN 0.928 nan 8.190 nan 0.000 0.432 94 A N 3.371 126.230 122.820 0.065 0.000 2.549 94 A HA 0.742 5.066 4.320 0.007 0.000 0.297 94 A C -0.787 176.815 177.584 0.030 0.000 1.061 94 A CA -0.662 51.402 52.037 0.046 0.000 0.690 94 A CB 1.531 20.555 19.000 0.041 0.000 1.287 94 A HN 0.808 nan 8.150 nan 0.000 0.402 95 E N 1.074 121.287 120.200 0.023 0.000 2.313 95 E HA 0.494 4.849 4.350 0.007 0.000 0.276 95 E C -1.189 175.419 176.600 0.013 0.000 1.031 95 E CA -0.186 56.224 56.400 0.016 0.000 0.857 95 E CB 0.612 30.320 29.700 0.014 0.000 1.040 95 E HN 0.554 nan 8.360 nan 0.000 0.408 96 L N 4.841 126.071 121.223 0.011 0.000 2.287 96 L HA 0.192 4.536 4.340 0.007 0.000 0.287 96 L C 1.117 177.990 176.870 0.006 0.000 1.022 96 L CA -0.314 54.530 54.840 0.008 0.000 0.814 96 L CB 1.479 43.542 42.059 0.008 0.000 1.217 96 L HN 0.715 nan 8.230 nan 0.000 0.420 97 Q N 2.250 122.052 119.800 0.005 0.000 2.137 97 Q HA 0.087 4.431 4.340 0.007 0.000 0.198 97 Q C 0.396 176.398 176.000 0.003 0.000 0.960 97 Q CA 0.962 56.767 55.803 0.004 0.000 0.847 97 Q CB 0.568 29.308 28.738 0.003 0.000 0.915 97 Q HN 0.463 nan 8.270 nan 0.000 0.448 98 R N -0.288 120.214 120.500 0.003 0.000 2.604 98 R HA 0.430 4.774 4.340 0.007 0.000 0.270 98 R C -1.989 174.312 176.300 0.002 0.000 1.052 98 R CA -0.320 55.782 56.100 0.002 0.000 0.902 98 R CB 2.297 32.598 30.300 0.001 0.000 1.233 98 R HN -0.142 nan 8.270 nan 0.000 0.455 99 V N 5.001 124.917 119.914 0.002 0.000 2.525 99 V HA 0.557 4.681 4.120 0.007 0.000 0.299 99 V C -0.715 175.381 176.094 0.002 0.000 1.034 99 V CA -0.723 61.579 62.300 0.002 0.000 0.863 99 V CB 1.762 33.587 31.823 0.003 0.000 0.999 99 V HN 0.568 nan 8.190 nan 0.000 0.423 100 I N 3.845 124.416 120.570 0.001 0.000 2.545 100 I HA 0.562 4.737 4.170 0.007 0.000 0.292 100 I C -0.033 176.084 176.117 0.001 0.000 1.040 100 I CA -0.580 60.721 61.300 0.001 0.000 1.068 100 I CB 2.132 40.133 38.000 0.000 0.000 1.251 100 I HN 0.641 nan 8.210 nan 0.000 0.424 101 R N 5.641 126.142 120.500 0.001 0.000 2.221 101 R HA 0.462 4.806 4.340 0.007 0.000 0.327 101 R C 0.446 176.746 176.300 0.001 0.000 1.033 101 R CA -0.142 55.959 56.100 0.001 0.000 0.887 101 R CB 0.561 30.862 30.300 0.001 0.000 1.057 101 R HN 0.721 nan 8.270 nan 0.000 0.455 102 I N 3.473 124.043 120.570 0.000 0.000 2.163 102 I HA -0.309 3.865 4.170 0.007 0.000 0.243 102 I C 2.475 178.592 176.117 0.000 0.000 1.085 102 I CA 1.486 62.786 61.300 -0.000 0.000 1.347 102 I CB -0.241 37.759 38.000 -0.000 0.000 1.044 102 I HN 0.731 nan 8.210 nan 0.000 0.408 103 R N 0.398 120.898 120.500 0.000 0.000 2.117 103 R HA -0.212 4.132 4.340 0.007 0.000 0.243 103 R C 2.078 178.378 176.300 0.001 0.000 1.143 103 R CA 2.321 58.421 56.100 0.001 0.000 0.968 103 R CB -0.136 30.164 30.300 0.001 0.000 0.863 103 R HN 0.573 nan 8.270 nan 0.000 0.444 104 T N -6.296 108.259 114.554 0.001 0.000 2.987 104 T HA 0.311 4.665 4.350 0.007 0.000 0.248 104 T C 1.310 176.010 174.700 0.001 0.000 0.997 104 T CA 0.421 62.521 62.100 0.001 0.000 1.013 104 T CB 1.059 69.928 68.868 0.001 0.000 1.077 104 T HN 0.350 nan 8.240 nan 0.000 0.483 105 G N 1.487 110.288 108.800 0.001 0.000 2.194 105 G HA2 -0.203 3.761 3.960 0.007 0.000 0.236 105 G HA3 -0.203 3.761 3.960 0.007 0.000 0.236 105 G C -0.167 174.733 174.900 0.001 0.000 0.987 105 G CA -0.026 45.074 45.100 0.000 0.000 0.635 105 G HN 0.673 nan 8.290 nan 0.000 0.520 106 E N 0.684 120.885 120.200 0.001 0.000 2.418 106 E HA 0.495 4.849 4.350 0.007 0.000 0.261 106 E C 0.684 177.285 176.600 0.001 0.000 1.070 106 E CA 0.485 56.886 56.400 0.001 0.000 0.931 106 E CB 0.818 30.519 29.700 0.001 0.000 0.954 106 E HN 0.777 nan 8.360 nan 0.000 0.439 107 A N 2.396 125.217 122.820 0.002 0.000 2.344 107 A HA 0.478 4.802 4.320 0.007 0.000 0.307 107 A C -0.107 177.478 177.584 0.002 0.000 1.151 107 A CA -0.538 51.500 52.037 0.002 0.000 0.842 107 A CB 0.861 19.862 19.000 0.002 0.000 1.350 107 A HN 0.704 nan 8.150 nan 0.000 0.459 108 D N -0.608 119.794 120.400 0.003 0.000 3.740 108 D HA -0.251 4.393 4.640 0.007 0.000 0.147 108 D C 1.034 177.336 176.300 0.003 0.000 0.885 108 D CA 2.267 56.269 54.000 0.003 0.000 1.051 108 D CB -0.781 40.021 40.800 0.003 0.000 0.480 108 D HN 0.737 nan 8.370 nan 0.000 0.469 109 E N 0.167 120.369 120.200 0.003 0.000 2.110 109 E HA -0.014 4.340 4.350 0.007 0.000 0.193 109 E C 1.962 178.564 176.600 0.003 0.000 0.988 109 E CA 1.640 58.042 56.400 0.003 0.000 0.804 109 E CB -0.272 29.430 29.700 0.003 0.000 0.745 109 E HN 0.418 nan 8.360 nan 0.000 0.458 110 A N 0.369 123.191 122.820 0.003 0.000 2.067 110 A HA -0.004 4.320 4.320 0.007 0.000 0.219 110 A C 2.191 179.777 177.584 0.002 0.000 1.158 110 A CA 1.432 53.471 52.037 0.002 0.000 0.661 110 A CB -0.353 18.648 19.000 0.002 0.000 0.801 110 A HN 0.289 nan 8.150 nan 0.000 0.452 111 A N -0.962 121.860 122.820 0.003 0.000 2.123 111 A HA 0.452 4.776 4.320 0.007 0.000 0.214 111 A C 1.040 178.626 177.584 0.003 0.000 1.152 111 A CA 0.213 52.251 52.037 0.003 0.000 0.728 111 A CB -0.164 18.838 19.000 0.002 0.000 0.814 111 A HN 0.427 nan 8.150 nan 0.000 0.464 112 L N 0.000 121.225 121.223 0.004 0.000 2.949 112 L HA 0.000 4.344 4.340 0.007 0.000 0.249 112 L CA 0.000 54.843 54.840 0.004 0.000 0.813 112 L CB 0.000 42.062 42.059 0.005 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502