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 3ia0_1_G DATA FIRST_RESID 3 DATA SEQUENCE KERIIQEFVP GKQVTLAHLI AHPGEELAKK IGVPDAVAIG IMTLTPGETA DATA SEQUENCE MIAGDLALKA ADVHIGFLDR FSGALVIYGS VGAVEEALSQ TVSGLGRLLN DATA SEQUENCE YTLCEMTKSL E 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.502 32.500 0.004 0.000 1.064 4 E N 1.256 121.459 120.200 0.005 0.000 2.272 4 E HA 0.359 4.709 4.350 0.000 0.000 0.269 4 E C -1.389 175.215 176.600 0.007 0.000 0.877 4 E CA -0.653 55.750 56.400 0.006 0.000 0.755 4 E CB 2.228 31.932 29.700 0.006 0.000 1.192 4 E HN 0.215 nan 8.360 nan 0.000 0.422 5 R N 2.796 123.300 120.500 0.008 0.000 2.295 5 R HA 0.485 4.825 4.340 0.000 0.000 0.324 5 R C -0.422 175.884 176.300 0.011 0.000 0.968 5 R CA -0.689 55.417 56.100 0.010 0.000 0.837 5 R CB 0.993 31.298 30.300 0.009 0.000 1.133 5 R HN 0.325 nan 8.270 nan 0.000 0.450 6 I N 4.680 125.259 120.570 0.014 0.000 2.509 6 I HA 0.389 4.559 4.170 0.000 0.000 0.293 6 I C 0.347 176.477 176.117 0.020 0.000 1.020 6 I CA -0.980 60.329 61.300 0.015 0.000 1.088 6 I CB 1.874 39.884 38.000 0.016 0.000 1.267 6 I HN 0.536 nan 8.210 nan 0.000 0.430 7 I N 5.097 125.678 120.570 0.017 0.000 2.428 7 I HA 0.244 4.414 4.170 0.000 0.000 0.289 7 I C -0.023 176.109 176.117 0.025 0.000 1.019 7 I CA -0.383 60.930 61.300 0.021 0.000 1.351 7 I CB 0.735 38.741 38.000 0.010 0.000 1.412 7 I HN 0.464 nan 8.210 nan 0.000 0.513 8 Q N 6.125 125.952 119.800 0.045 0.000 2.337 8 Q HA 0.305 4.645 4.340 0.000 0.000 0.264 8 Q C -1.220 174.815 176.000 0.058 0.000 1.007 8 Q CA -0.551 55.287 55.803 0.059 0.000 0.727 8 Q CB 1.982 30.774 28.738 0.090 0.000 1.256 8 Q HN 0.520 nan 8.270 nan 0.000 0.467 9 E N 3.273 123.461 120.200 -0.021 0.000 2.166 9 E HA 0.122 4.472 4.350 0.000 0.000 0.279 9 E C -0.655 175.890 176.600 -0.093 0.000 1.095 9 E CA -0.178 56.134 56.400 -0.146 0.000 0.888 9 E CB 0.209 29.825 29.700 -0.140 0.000 1.041 9 E HN 0.352 nan 8.360 nan 0.000 0.414 10 F N 1.552 121.501 119.950 -0.002 0.000 2.385 10 F HA 0.549 5.076 4.527 -0.000 0.000 0.336 10 F C -0.062 175.736 175.800 -0.004 0.000 1.100 10 F CA -1.191 56.807 58.000 -0.002 0.000 1.116 10 F CB 0.570 39.570 39.000 0.000 0.000 1.166 10 F HN 0.064 nan 8.300 nan 0.000 0.511 11 V N -0.053 119.975 119.914 0.190 0.000 3.087 11 V HA 0.703 4.823 4.120 0.000 0.000 0.306 11 V C -2.750 173.406 176.094 0.103 0.000 1.187 11 V CA -2.107 60.261 62.300 0.114 0.000 0.999 11 V CB 1.077 32.915 31.823 0.024 0.000 1.049 11 V HN 0.752 nan 8.190 nan 0.000 0.431 12 P HA 0.521 nan 4.420 nan 0.000 0.271 12 P C 0.327 177.621 177.300 -0.010 0.000 1.216 12 P CA 0.442 63.564 63.100 0.037 0.000 0.776 12 P CB 0.724 32.443 31.700 0.032 0.000 0.881 13 G N 1.543 110.325 108.800 -0.030 0.000 2.580 13 G HA2 0.379 4.340 3.960 0.000 0.000 0.278 13 G HA3 0.379 4.340 3.960 0.000 0.000 0.278 13 G C -0.820 173.979 174.900 -0.169 0.000 1.212 13 G CA -0.713 44.338 45.100 -0.081 0.000 0.939 13 G HN 0.409 nan 8.290 nan 0.000 0.513 14 K N 0.639 120.858 120.400 -0.301 0.000 2.389 14 K HA 0.324 4.644 4.320 0.000 0.000 0.261 14 K C -0.645 175.592 176.600 -0.604 0.000 1.014 14 K CA -0.218 55.645 56.287 -0.707 0.000 0.920 14 K CB 1.506 33.405 32.500 -1.001 0.000 1.149 14 K HN 0.605 nan 8.250 nan 0.000 0.444 15 Q N 1.950 121.577 119.800 -0.289 0.000 2.352 15 Q HA 0.235 4.575 4.340 0.000 0.000 0.270 15 Q C -1.651 174.470 176.000 0.202 0.000 1.006 15 Q CA -0.707 55.107 55.803 0.019 0.000 0.880 15 Q CB 2.037 30.768 28.738 -0.012 0.000 1.392 15 Q HN 0.297 nan 8.270 nan 0.000 0.401 16 V N 3.928 123.974 119.914 0.221 0.000 2.334 16 V HA 0.208 4.328 4.120 0.000 0.000 0.267 16 V C 0.629 176.776 176.094 0.088 0.000 1.040 16 V CA -0.020 62.367 62.300 0.145 0.000 0.866 16 V CB 0.854 32.743 31.823 0.110 0.000 1.019 16 V HN 1.000 nan 8.190 nan 0.000 0.468 17 T N 5.358 119.955 114.554 0.072 0.000 2.976 17 T HA 0.214 4.564 4.350 0.000 0.000 0.257 17 T C 0.221 174.950 174.700 0.049 0.000 1.051 17 T CA 0.898 63.030 62.100 0.052 0.000 1.141 17 T CB -0.050 68.844 68.868 0.044 0.000 0.881 17 T HN 0.551 nan 8.240 nan 0.000 0.461 18 L N -1.805 119.449 121.223 0.053 0.000 2.466 18 L HA 0.920 5.260 4.340 0.000 0.000 0.258 18 L C -1.509 175.399 176.870 0.063 0.000 0.973 18 L CA -1.802 53.074 54.840 0.059 0.000 0.826 18 L CB 1.681 43.773 42.059 0.054 0.000 1.372 18 L HN -0.147 nan 8.230 nan 0.000 0.409 19 A N 0.676 123.540 122.820 0.075 0.000 2.605 19 A HA 0.692 5.012 4.320 0.000 0.000 0.293 19 A C -1.535 176.102 177.584 0.088 0.000 1.216 19 A CA -0.208 51.865 52.037 0.061 0.000 0.742 19 A CB 0.004 19.019 19.000 0.025 0.000 1.170 19 A HN 0.962 nan 8.150 nan 0.000 0.443 20 H N 2.064 121.131 119.070 -0.005 0.000 2.538 20 H HA 0.645 5.201 4.556 0.000 0.000 0.353 20 H C -0.909 174.413 175.328 -0.010 0.000 1.109 20 H CA -0.632 55.415 56.048 -0.003 0.000 1.192 20 H CB 1.389 31.154 29.762 0.004 0.000 1.555 20 H HN 0.582 nan 8.280 nan 0.000 0.518 21 L N 6.894 127.904 121.223 -0.355 0.000 2.295 21 L HA 0.473 4.813 4.340 0.000 0.000 0.285 21 L C -1.227 175.535 176.870 -0.179 0.000 1.035 21 L CA -0.574 54.147 54.840 -0.198 0.000 0.806 21 L CB 0.672 42.624 42.059 -0.178 0.000 1.214 21 L HN 0.790 nan 8.230 nan 0.000 0.426 22 I N 5.498 126.056 120.570 -0.020 0.000 2.495 22 I HA 0.311 4.481 4.170 0.000 0.000 0.277 22 I C 0.207 176.292 176.117 -0.054 0.000 1.045 22 I CA -0.434 60.879 61.300 0.022 0.000 1.135 22 I CB 1.664 39.731 38.000 0.112 0.000 1.241 22 I HN 0.727 nan 8.210 nan 0.000 0.469 23 A N 4.058 126.798 122.820 -0.133 0.000 2.363 23 A HA 0.487 4.807 4.320 0.000 0.000 0.270 23 A C 0.114 177.496 177.584 -0.337 0.000 1.121 23 A CA 0.014 51.826 52.037 -0.375 0.000 0.800 23 A CB -0.287 18.391 19.000 -0.537 0.000 1.052 23 A HN 0.938 nan 8.150 nan 0.000 0.493 24 H N -0.088 118.995 119.070 0.021 0.000 2.847 24 H HA -0.116 4.440 4.556 0.000 0.000 0.336 24 H C -2.241 173.100 175.328 0.023 0.000 1.221 24 H CA 0.273 56.332 56.048 0.018 0.000 1.162 24 H CB -1.531 28.239 29.762 0.014 0.000 1.566 24 H HN 0.604 nan 8.280 nan 0.000 0.430 25 P HA 0.071 nan 4.420 nan 0.000 0.220 25 P C 1.066 178.402 177.300 0.060 0.000 1.152 25 P CA 1.635 64.772 63.100 0.063 0.000 0.812 25 P CB 0.597 32.322 31.700 0.041 0.000 0.792 26 G N 0.173 109.009 108.800 0.059 0.000 2.692 26 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 26 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 26 G C 0.496 175.412 174.900 0.026 0.000 1.243 26 G CA -0.057 45.068 45.100 0.043 0.000 0.782 26 G HN 0.214 nan 8.290 nan 0.000 0.625 27 E N -0.113 120.097 120.200 0.017 0.000 2.106 27 E HA -0.158 4.192 4.350 0.000 0.000 0.192 27 E C 2.013 178.617 176.600 0.007 0.000 0.984 27 E CA 1.620 58.024 56.400 0.007 0.000 0.806 27 E CB -0.010 29.692 29.700 0.003 0.000 0.750 27 E HN 0.680 nan 8.360 nan 0.000 0.458 28 E N 0.234 120.441 120.200 0.011 0.000 2.031 28 E HA -0.225 4.125 4.350 0.000 0.000 0.193 28 E C 2.254 178.862 176.600 0.014 0.000 0.994 28 E CA 1.171 57.577 56.400 0.010 0.000 0.800 28 E CB -0.181 29.525 29.700 0.010 0.000 0.752 28 E HN 0.265 nan 8.360 nan 0.000 0.447 29 L N 0.947 122.182 121.223 0.020 0.000 2.046 29 L HA -0.105 4.235 4.340 0.000 0.000 0.208 29 L C 2.329 179.216 176.870 0.029 0.000 1.077 29 L CA 2.262 57.117 54.840 0.026 0.000 0.747 29 L CB -0.832 41.247 42.059 0.033 0.000 0.896 29 L HN 0.257 nan 8.230 nan 0.000 0.432 30 A N -0.742 122.090 122.820 0.021 0.000 1.908 30 A HA -0.297 4.023 4.320 0.000 0.000 0.218 30 A C 2.466 180.057 177.584 0.011 0.000 1.181 30 A CA 2.164 54.208 52.037 0.012 0.000 0.627 30 A CB -0.635 18.360 19.000 -0.009 0.000 0.818 30 A HN 0.499 nan 8.150 nan 0.000 0.445 31 K N -0.590 119.814 120.400 0.006 0.000 2.026 31 K HA -0.162 4.158 4.320 0.000 0.000 0.208 31 K C 2.047 178.653 176.600 0.010 0.000 1.048 31 K CA 1.423 57.712 56.287 0.003 0.000 0.929 31 K CB -0.085 32.414 32.500 -0.001 0.000 0.713 31 K HN 0.196 nan 8.250 nan 0.000 0.439 32 K N 0.755 121.163 120.400 0.014 0.000 2.044 32 K HA -0.150 4.171 4.320 0.000 0.000 0.210 32 K C 2.077 178.693 176.600 0.028 0.000 1.049 32 K CA 1.431 57.727 56.287 0.015 0.000 0.927 32 K CB -0.386 32.125 32.500 0.017 0.000 0.713 32 K HN 0.295 nan 8.250 nan 0.000 0.443 33 I N -0.079 120.526 120.570 0.059 0.000 2.546 33 I HA -0.125 4.045 4.170 0.000 0.000 0.255 33 I C 0.906 177.116 176.117 0.155 0.000 1.163 33 I CA 0.918 62.293 61.300 0.126 0.000 1.457 33 I CB -0.223 37.869 38.000 0.153 0.000 1.092 33 I HN 0.390 nan 8.210 nan 0.000 0.434 34 G N 1.795 110.647 108.800 0.087 0.000 2.248 34 G HA2 -0.158 3.802 3.960 0.000 0.000 0.252 34 G HA3 -0.158 3.802 3.960 0.000 0.000 0.252 34 G C -0.017 174.942 174.900 0.098 0.000 1.085 34 G CA 0.150 45.297 45.100 0.078 0.000 0.845 34 G HN 0.358 nan 8.290 nan 0.000 0.494 35 V N -3.722 116.209 119.914 0.028 0.000 3.074 35 V HA 0.970 5.090 4.120 0.000 0.000 0.314 35 V C -2.171 173.810 176.094 -0.188 0.000 1.117 35 V CA -2.828 59.413 62.300 -0.098 0.000 1.014 35 V CB 1.733 33.505 31.823 -0.085 0.000 1.057 35 V HN 0.080 nan 8.190 nan 0.000 0.438 36 P HA 0.277 nan 4.420 nan 0.000 0.269 36 P C -0.884 176.303 177.300 -0.188 0.000 1.215 36 P CA 0.222 63.145 63.100 -0.295 0.000 0.780 36 P CB 0.331 31.761 31.700 -0.450 0.000 0.898 37 D N 1.015 121.351 120.400 -0.107 0.000 2.383 37 D HA 0.423 5.063 4.640 0.000 0.000 0.248 37 D C 0.371 176.645 176.300 -0.044 0.000 1.170 37 D CA 0.587 54.553 54.000 -0.057 0.000 0.977 37 D CB 0.253 41.034 40.800 -0.031 0.000 1.120 37 D HN 0.468 nan 8.370 nan 0.000 0.481 38 A N -0.326 122.489 122.820 -0.009 0.000 2.887 38 A HA -0.073 4.247 4.320 0.000 0.000 0.257 38 A C 0.203 177.794 177.584 0.011 0.000 1.372 38 A CA 1.097 53.142 52.037 0.013 0.000 0.879 38 A CB -2.465 16.540 19.000 0.008 0.000 1.082 38 A HN 1.104 nan 8.150 nan 0.000 0.703 39 V N -4.420 115.493 119.914 -0.001 0.000 2.962 39 V HA 0.992 5.112 4.120 0.000 0.000 0.313 39 V C 0.475 176.572 176.094 0.004 0.000 1.099 39 V CA -0.609 61.704 62.300 0.022 0.000 0.971 39 V CB 1.432 33.299 31.823 0.074 0.000 1.028 39 V HN 1.953 nan 8.190 nan 0.000 0.430 40 A N 3.576 126.390 122.820 -0.009 0.000 2.327 40 A HA 0.815 5.135 4.320 0.000 0.000 0.255 40 A C -0.211 177.390 177.584 0.028 0.000 1.099 40 A CA -0.383 51.628 52.037 -0.044 0.000 0.801 40 A CB 0.213 19.164 19.000 -0.081 0.000 1.062 40 A HN 0.993 nan 8.150 nan 0.000 0.496 41 I N -0.303 120.275 120.570 0.012 0.000 2.656 41 I HA 0.478 4.648 4.170 0.000 0.000 0.292 41 I C 0.294 176.424 176.117 0.022 0.000 1.144 41 I CA -0.419 60.907 61.300 0.043 0.000 1.038 41 I CB 2.414 40.444 38.000 0.050 0.000 1.244 41 I HN 0.760 nan 8.210 nan 0.000 0.420 42 G N 6.868 115.673 108.800 0.009 0.000 2.416 42 G HA2 0.772 4.732 3.960 0.000 0.000 0.324 42 G HA3 0.772 4.732 3.960 0.000 0.000 0.324 42 G C -1.027 173.866 174.900 -0.011 0.000 1.194 42 G CA -0.359 44.738 45.100 -0.006 0.000 0.922 42 G HN 0.441 nan 8.290 nan 0.000 0.467 43 I N 2.048 122.636 120.570 0.029 0.000 2.436 43 I HA 0.425 4.595 4.170 0.000 0.000 0.289 43 I C -0.230 175.907 176.117 0.034 0.000 1.010 43 I CA -0.454 60.861 61.300 0.025 0.000 1.098 43 I CB 2.122 40.160 38.000 0.063 0.000 1.266 43 I HN 0.183 nan 8.210 nan 0.000 0.434 44 M N 5.065 124.671 119.600 0.010 0.000 2.393 44 M HA 0.404 4.884 4.480 0.000 0.000 0.299 44 M C -0.430 175.892 176.300 0.037 0.000 1.103 44 M CA -0.671 54.643 55.300 0.023 0.000 0.910 44 M CB 2.575 35.176 32.600 0.002 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.177 116.761 114.554 0.050 0.000 2.824 45 T HA 0.842 5.192 4.350 0.000 0.000 0.280 45 T C -0.862 173.880 174.700 0.070 0.000 0.995 45 T CA -0.637 61.499 62.100 0.061 0.000 1.009 45 T CB 0.814 69.716 68.868 0.057 0.000 0.955 45 T HN 0.630 nan 8.240 nan 0.000 0.452 46 L N 2.592 123.863 121.223 0.080 0.000 2.422 46 L HA 0.692 5.032 4.340 0.000 0.000 0.264 46 L C -0.301 176.637 176.870 0.112 0.000 0.984 46 L CA -0.930 53.977 54.840 0.112 0.000 0.819 46 L CB 2.875 44.994 42.059 0.100 0.000 1.330 46 L HN 0.735 nan 8.230 nan 0.000 0.410 47 T N 1.877 116.512 114.554 0.134 0.000 2.879 47 T HA 0.476 4.826 4.350 0.000 0.000 0.290 47 T C -2.713 172.027 174.700 0.066 0.000 0.993 47 T CA -1.195 60.952 62.100 0.078 0.000 0.975 47 T CB 2.287 71.173 68.868 0.029 0.000 0.981 47 T HN 0.282 nan 8.240 nan 0.000 0.439 48 P HA 0.225 nan 4.420 nan 0.000 0.279 48 P C 1.160 178.502 177.300 0.070 0.000 1.282 48 P CA -0.304 62.831 63.100 0.057 0.000 0.788 48 P CB 0.487 32.214 31.700 0.045 0.000 1.139 49 G N 0.225 109.054 108.800 0.048 0.000 2.450 49 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 49 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 49 G C 1.129 176.027 174.900 -0.004 0.000 1.130 49 G CA 0.631 45.751 45.100 0.033 0.000 0.760 49 G HN 0.453 nan 8.290 nan 0.000 0.557 50 E N 0.267 120.460 120.200 -0.011 0.000 2.409 50 E HA 0.007 4.357 4.350 0.000 0.000 0.198 50 E C 2.554 179.153 176.600 -0.002 0.000 1.024 50 E CA 0.821 57.201 56.400 -0.033 0.000 0.861 50 E CB -0.289 29.396 29.700 -0.026 0.000 0.788 50 E HN 0.319 nan 8.360 nan 0.000 0.521 51 T N 0.063 114.643 114.554 0.042 0.000 2.929 51 T HA -0.128 4.222 4.350 0.000 0.000 0.271 51 T C 1.881 176.575 174.700 -0.010 0.000 1.085 51 T CA 0.943 63.069 62.100 0.044 0.000 1.125 51 T CB -0.168 68.782 68.868 0.137 0.000 0.874 51 T HN 0.295 nan 8.240 nan 0.000 0.494 52 A N 1.581 124.399 122.820 -0.004 0.000 1.972 52 A HA -0.048 4.272 4.320 0.000 0.000 0.219 52 A C 2.251 179.816 177.584 -0.031 0.000 1.169 52 A CA 1.314 53.343 52.037 -0.013 0.000 0.635 52 A CB -0.625 18.381 19.000 0.010 0.000 0.810 52 A HN 0.512 nan 8.150 nan 0.000 0.446 53 M N -0.705 118.873 119.600 -0.037 0.000 2.200 53 M HA -0.008 4.472 4.480 0.000 0.000 0.265 53 M C 1.976 178.247 176.300 -0.049 0.000 1.066 53 M CA 1.342 56.617 55.300 -0.042 0.000 1.127 53 M CB -0.503 32.071 32.600 -0.044 0.000 1.379 53 M HN 0.346 nan 8.290 nan 0.000 0.420 54 I N 0.450 120.987 120.570 -0.054 0.000 2.202 54 I HA -0.212 3.958 4.170 0.000 0.000 0.242 54 I C 2.813 178.877 176.117 -0.088 0.000 1.091 54 I CA 1.208 62.466 61.300 -0.071 0.000 1.368 54 I CB -0.699 37.251 38.000 -0.084 0.000 1.058 54 I HN 0.252 nan 8.210 nan 0.000 0.410 55 A N 1.177 123.940 122.820 -0.095 0.000 1.933 55 A HA -0.118 4.202 4.320 0.000 0.000 0.218 55 A C 2.449 179.983 177.584 -0.082 0.000 1.175 55 A CA 1.863 53.842 52.037 -0.097 0.000 0.628 55 A CB -1.458 17.488 19.000 -0.089 0.000 0.814 55 A HN 0.467 nan 8.150 nan 0.000 0.444 56 G N -0.004 108.754 108.800 -0.071 0.000 2.476 56 G HA2 -0.362 3.598 3.960 0.000 0.000 0.218 56 G HA3 -0.362 3.598 3.960 0.000 0.000 0.218 56 G C 1.312 176.165 174.900 -0.078 0.000 1.164 56 G CA 1.569 46.626 45.100 -0.072 0.000 0.768 56 G HN 0.573 nan 8.290 nan 0.000 0.560 57 D N 0.353 120.711 120.400 -0.071 0.000 2.092 57 D HA -0.112 4.528 4.640 0.000 0.000 0.193 57 D C 2.628 178.884 176.300 -0.074 0.000 0.994 57 D CA 0.946 54.904 54.000 -0.069 0.000 0.828 57 D CB -0.369 40.395 40.800 -0.060 0.000 0.963 57 D HN 0.304 nan 8.370 nan 0.000 0.450 58 L N 0.102 121.278 121.223 -0.077 0.000 1.989 58 L HA -0.199 4.141 4.340 0.000 0.000 0.211 58 L C 2.709 179.534 176.870 -0.076 0.000 1.071 58 L CA 1.452 56.247 54.840 -0.076 0.000 0.749 58 L CB -0.844 41.164 42.059 -0.085 0.000 0.890 58 L HN 0.110 nan 8.230 nan 0.000 0.431 59 A N 0.134 122.905 122.820 -0.082 0.000 1.883 59 A HA -0.182 4.138 4.320 0.000 0.000 0.217 59 A C 2.265 179.793 177.584 -0.094 0.000 1.186 59 A CA 1.496 53.483 52.037 -0.085 0.000 0.624 59 A CB -0.780 18.165 19.000 -0.090 0.000 0.822 59 A HN 0.373 nan 8.150 nan 0.000 0.444 60 L N -0.964 120.195 121.223 -0.107 0.000 2.079 60 L HA -0.207 4.133 4.340 0.000 0.000 0.210 60 L C 2.419 179.229 176.870 -0.100 0.000 1.081 60 L CA 1.737 56.501 54.840 -0.126 0.000 0.752 60 L CB -0.369 41.608 42.059 -0.136 0.000 0.896 60 L HN 0.382 nan 8.230 nan 0.000 0.433 61 K N -0.587 119.765 120.400 -0.080 0.000 2.365 61 K HA 0.048 4.368 4.320 0.000 0.000 0.197 61 K C 2.009 178.575 176.600 -0.056 0.000 1.042 61 K CA 0.718 56.967 56.287 -0.064 0.000 0.987 61 K CB 0.118 32.584 32.500 -0.057 0.000 0.779 61 K HN 0.242 nan 8.250 nan 0.000 0.484 62 A N 1.109 123.894 122.820 -0.059 0.000 1.984 62 A HA 0.325 4.645 4.320 0.000 0.000 0.214 62 A C 0.912 178.469 177.584 -0.046 0.000 1.173 62 A CA 0.945 52.951 52.037 -0.050 0.000 0.673 62 A CB 0.193 19.161 19.000 -0.052 0.000 0.830 62 A HN 0.243 nan 8.150 nan 0.000 0.453 63 A N -1.140 121.649 122.820 -0.052 0.000 2.557 63 A HA 0.527 4.847 4.320 0.000 0.000 0.292 63 A C -1.710 175.847 177.584 -0.045 0.000 1.139 63 A CA -0.232 51.779 52.037 -0.043 0.000 0.665 63 A CB 0.155 19.130 19.000 -0.041 0.000 1.285 63 A HN -0.051 nan 8.150 nan 0.000 0.433 64 D N 1.076 121.460 120.400 -0.027 0.000 2.558 64 D HA 0.414 5.054 4.640 0.000 0.000 0.221 64 D C -0.010 176.294 176.300 0.007 0.000 1.143 64 D CA 0.423 54.420 54.000 -0.005 0.000 1.010 64 D CB -0.418 40.391 40.800 0.015 0.000 1.068 64 D HN 0.745 nan 8.370 nan 0.000 0.511 65 V N -0.296 119.596 119.914 -0.037 0.000 3.113 65 V HA 0.662 4.782 4.120 0.000 0.000 0.316 65 V C -0.270 175.743 176.094 -0.135 0.000 1.125 65 V CA -0.820 61.432 62.300 -0.080 0.000 1.026 65 V CB 2.249 33.998 31.823 -0.123 0.000 1.080 65 V HN 0.316 nan 8.190 nan 0.000 0.444 66 H N 0.145 118.885 119.070 -0.550 0.000 2.821 66 H HA 0.555 5.111 4.556 0.000 0.000 0.373 66 H C -1.112 173.884 175.328 -0.554 0.000 1.165 66 H CA -0.720 54.966 56.048 -0.603 0.000 1.154 66 H CB 2.576 31.847 29.762 -0.818 0.000 1.765 66 H HN 0.596 nan 8.280 nan 0.000 0.549 67 I N 2.281 122.751 120.570 -0.168 0.000 2.363 67 I HA -0.000 4.170 4.170 0.000 0.000 0.292 67 I C 1.531 177.738 176.117 0.151 0.000 1.075 67 I CA 0.169 61.440 61.300 -0.048 0.000 1.333 67 I CB 0.966 38.949 38.000 -0.028 0.000 1.415 67 I HN 0.805 nan 8.210 nan 0.000 0.502 68 G N 7.516 116.438 108.800 0.203 0.000 2.433 68 G HA2 -0.088 3.872 3.960 0.000 0.000 0.216 68 G HA3 -0.088 3.872 3.960 0.000 0.000 0.216 68 G C 0.300 175.361 174.900 0.268 0.000 1.186 68 G CA 0.736 46.018 45.100 0.302 0.000 0.779 68 G HN 0.658 nan 8.290 nan 0.000 0.543 69 F N -3.003 117.021 119.950 0.123 0.000 2.719 69 F HA 0.712 5.239 4.527 0.000 0.000 0.309 69 F C -1.574 174.266 175.800 0.067 0.000 1.138 69 F CA -1.588 56.464 58.000 0.087 0.000 0.943 69 F CB 1.491 40.538 39.000 0.078 0.000 1.304 69 F HN 0.048 nan 8.300 nan 0.000 0.445 70 L N 2.215 123.634 121.223 0.328 0.000 2.406 70 L HA 0.505 4.845 4.340 0.000 0.000 0.272 70 L C -1.750 175.273 176.870 0.254 0.000 0.980 70 L CA -0.384 54.572 54.840 0.193 0.000 0.831 70 L CB 1.560 43.669 42.059 0.083 0.000 1.253 70 L HN 0.813 nan 8.230 nan 0.000 0.406 71 D N 4.408 124.959 120.400 0.252 0.000 2.464 71 D HA 0.193 4.833 4.640 0.000 0.000 0.243 71 D C 0.854 177.220 176.300 0.110 0.000 1.104 71 D CA -0.480 53.667 54.000 0.246 0.000 0.883 71 D CB 1.095 42.080 40.800 0.308 0.000 1.050 71 D HN 0.648 nan 8.370 nan 0.000 0.524 72 R N 2.155 122.602 120.500 -0.088 0.000 2.323 72 R HA 0.053 4.393 4.340 0.000 0.000 0.198 72 R C 0.299 176.374 176.300 -0.374 0.000 0.988 72 R CA 0.589 56.526 56.100 -0.272 0.000 1.041 72 R CB -0.226 29.828 30.300 -0.410 0.000 0.926 72 R HN 0.216 nan 8.270 nan 0.000 0.476 73 F N 0.786 120.764 119.950 0.047 0.000 2.298 73 F HA 0.090 4.617 4.527 0.000 0.000 0.282 73 F C 2.689 178.511 175.800 0.038 0.000 1.045 73 F CA 0.787 58.809 58.000 0.036 0.000 1.280 73 F CB -0.354 38.660 39.000 0.025 0.000 1.114 73 F HN 0.086 nan 8.300 nan 0.000 0.546 74 S N -0.342 115.513 115.700 0.258 0.000 2.461 74 S HA 0.255 4.725 4.470 0.000 0.000 0.228 74 S C 1.798 176.469 174.600 0.119 0.000 1.005 74 S CA 0.622 58.916 58.200 0.157 0.000 0.942 74 S CB -0.288 62.997 63.200 0.142 0.000 0.776 74 S HN 0.701 nan 8.310 nan 0.000 0.514 75 G N 0.843 109.711 108.800 0.114 0.000 2.132 75 G HA2 -0.023 3.937 3.960 0.000 0.000 0.234 75 G HA3 -0.023 3.937 3.960 0.000 0.000 0.234 75 G C 0.146 175.103 174.900 0.095 0.000 0.989 75 G CA -0.055 45.096 45.100 0.085 0.000 0.676 75 G HN 1.230 nan 8.290 nan 0.000 0.522 76 A N -0.549 122.354 122.820 0.138 0.000 2.340 76 A HA 0.857 5.177 4.320 0.000 0.000 0.268 76 A C -0.174 177.478 177.584 0.112 0.000 1.100 76 A CA 0.240 52.371 52.037 0.157 0.000 0.803 76 A CB 1.279 20.447 19.000 0.280 0.000 1.043 76 A HN 1.671 nan 8.150 nan 0.000 0.488 77 L N 2.650 123.874 121.223 0.001 0.000 2.516 77 L HA 0.618 4.958 4.340 0.000 0.000 0.267 77 L C -1.420 175.294 176.870 -0.260 0.000 0.957 77 L CA -0.175 54.594 54.840 -0.117 0.000 0.860 77 L CB 2.099 44.117 42.059 -0.068 0.000 1.265 77 L HN 0.409 nan 8.230 nan 0.000 0.403 78 V N 6.273 125.863 119.914 -0.539 0.000 2.409 78 V HA 0.569 4.689 4.120 0.000 0.000 0.291 78 V C 0.146 176.082 176.094 -0.263 0.000 1.020 78 V CA -0.421 61.589 62.300 -0.482 0.000 0.848 78 V CB 1.539 32.858 31.823 -0.840 0.000 0.990 78 V HN 0.761 nan 8.190 nan 0.000 0.430 79 I N 3.275 123.771 120.570 -0.124 0.000 3.023 79 I HA 0.915 5.085 4.170 0.000 0.000 0.312 79 I C -0.839 175.302 176.117 0.040 0.000 1.056 79 I CA -0.926 60.324 61.300 -0.084 0.000 1.033 79 I CB 2.282 40.209 38.000 -0.123 0.000 1.233 79 I HN 0.685 nan 8.210 nan 0.000 0.462 80 Y N 0.858 121.148 120.300 -0.016 0.000 2.655 80 Y HA 0.979 5.529 4.550 -0.000 0.000 0.336 80 Y C -0.226 175.676 175.900 0.003 0.000 1.154 80 Y CA -0.404 57.687 58.100 -0.015 0.000 1.055 80 Y CB 1.139 39.590 38.460 -0.014 0.000 1.295 80 Y HN 1.121 nan 8.280 nan 0.000 0.465 81 G N 0.311 109.218 108.800 0.178 0.000 2.339 81 G HA2 0.389 4.349 3.960 0.000 0.000 0.275 81 G HA3 0.389 4.349 3.960 0.000 0.000 0.275 81 G C -1.127 173.801 174.900 0.047 0.000 1.323 81 G CA -0.555 44.591 45.100 0.077 0.000 0.927 81 G HN 1.416 nan 8.290 nan 0.000 0.486 82 S N -0.595 115.115 115.700 0.016 0.000 2.576 82 S HA 0.354 4.824 4.470 0.000 0.000 0.272 82 S C 1.653 176.240 174.600 -0.022 0.000 1.352 82 S CA 0.329 58.529 58.200 -0.001 0.000 1.021 82 S CB 1.450 64.649 63.200 -0.001 0.000 0.887 82 S HN 1.486 nan 8.310 nan 0.000 0.542 83 V N 3.113 123.002 119.914 -0.042 0.000 2.332 83 V HA -0.122 3.998 4.120 0.000 0.000 0.248 83 V C 2.715 178.783 176.094 -0.044 0.000 1.055 83 V CA 2.420 64.682 62.300 -0.063 0.000 1.038 83 V CB -1.811 29.964 31.823 -0.080 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.704 108.079 108.800 -0.029 0.000 2.402 84 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 84 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 84 G C 1.770 176.654 174.900 -0.027 0.000 1.162 84 G CA 0.964 46.049 45.100 -0.024 0.000 0.777 84 G HN 0.607 nan 8.290 nan 0.000 0.539 85 A N 0.182 122.987 122.820 -0.024 0.000 1.877 85 A HA 0.083 4.403 4.320 0.000 0.000 0.216 85 A C 2.594 180.155 177.584 -0.037 0.000 1.186 85 A CA 1.810 53.831 52.037 -0.027 0.000 0.620 85 A CB -0.698 18.290 19.000 -0.021 0.000 0.822 85 A HN 0.246 nan 8.150 nan 0.000 0.443 86 V N 0.081 119.972 119.914 -0.038 0.000 2.407 86 V HA -0.265 3.855 4.120 0.000 0.000 0.248 86 V C 2.520 178.585 176.094 -0.048 0.000 1.055 86 V CA 2.315 64.588 62.300 -0.044 0.000 1.049 86 V CB -0.672 31.130 31.823 -0.036 0.000 0.662 86 V HN 0.768 nan 8.190 nan 0.000 0.455 87 E N 0.046 120.218 120.200 -0.047 0.000 2.072 87 E HA -0.289 4.061 4.350 0.000 0.000 0.191 87 E C 2.187 178.762 176.600 -0.042 0.000 0.985 87 E CA 1.553 57.923 56.400 -0.049 0.000 0.801 87 E CB 0.038 29.710 29.700 -0.047 0.000 0.750 87 E HN 0.678 nan 8.360 nan 0.000 0.452 88 E N 0.541 120.718 120.200 -0.038 0.000 2.046 88 E HA -0.117 4.233 4.350 0.000 0.000 0.190 88 E C 1.792 178.368 176.600 -0.041 0.000 0.982 88 E CA 1.470 57.849 56.400 -0.036 0.000 0.800 88 E CB -0.356 29.325 29.700 -0.032 0.000 0.756 88 E HN 0.291 nan 8.360 nan 0.000 0.449 89 A N 0.944 123.736 122.820 -0.046 0.000 1.892 89 A HA -0.188 4.132 4.320 0.000 0.000 0.218 89 A C 2.359 179.911 177.584 -0.053 0.000 1.188 89 A CA 1.744 53.749 52.037 -0.055 0.000 0.631 89 A CB -0.943 18.018 19.000 -0.064 0.000 0.822 89 A HN 0.369 nan 8.150 nan 0.000 0.447 90 L N -0.494 120.699 121.223 -0.049 0.000 1.994 90 L HA -0.199 4.141 4.340 0.000 0.000 0.208 90 L C 3.043 179.890 176.870 -0.039 0.000 1.071 90 L CA 1.736 56.550 54.840 -0.043 0.000 0.745 90 L CB -0.606 41.429 42.059 -0.041 0.000 0.892 90 L HN 0.597 nan 8.230 nan 0.000 0.431 91 S N -0.707 114.971 115.700 -0.037 0.000 2.365 91 S HA -0.261 4.209 4.470 0.000 0.000 0.225 91 S C 2.043 176.623 174.600 -0.033 0.000 1.039 91 S CA 1.426 59.607 58.200 -0.031 0.000 1.033 91 S CB -0.195 62.987 63.200 -0.029 0.000 0.887 91 S HN 0.376 nan 8.310 nan 0.000 0.447 92 Q N 0.467 120.244 119.800 -0.038 0.000 2.084 92 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 92 Q C 2.488 178.458 176.000 -0.050 0.000 0.978 92 Q CA 2.020 57.799 55.803 -0.041 0.000 0.844 92 Q CB -1.435 27.277 28.738 -0.043 0.000 0.898 92 Q HN 0.667 nan 8.270 nan 0.000 0.426 93 T N 0.943 115.463 114.554 -0.057 0.000 2.821 93 T HA -0.061 4.289 4.350 0.000 0.000 0.267 93 T C 2.120 176.773 174.700 -0.078 0.000 1.046 93 T CA 1.128 63.184 62.100 -0.072 0.000 1.139 93 T CB -0.149 68.675 68.868 -0.073 0.000 0.871 93 T HN 0.026 nan 8.240 nan 0.000 0.454 94 V N 2.410 122.291 119.914 -0.055 0.000 2.270 94 V HA -0.185 3.935 4.120 0.000 0.000 0.245 94 V C 2.822 178.892 176.094 -0.041 0.000 1.043 94 V CA 2.068 64.342 62.300 -0.043 0.000 1.014 94 V CB -1.058 30.754 31.823 -0.017 0.000 0.645 94 V HN 0.617 nan 8.190 nan 0.000 0.447 95 S N 1.133 116.813 115.700 -0.033 0.000 2.382 95 S HA -0.131 4.340 4.470 0.000 0.000 0.228 95 S C 2.123 176.700 174.600 -0.038 0.000 1.027 95 S CA 1.395 59.580 58.200 -0.026 0.000 0.991 95 S CB -1.146 62.041 63.200 -0.021 0.000 0.823 95 S HN 0.573 nan 8.310 nan 0.000 0.469 96 G N 1.868 110.634 108.800 -0.056 0.000 2.422 96 G HA2 -0.043 3.917 3.960 0.000 0.000 0.218 96 G HA3 -0.043 3.917 3.960 0.000 0.000 0.218 96 G C 1.428 176.270 174.900 -0.097 0.000 1.146 96 G CA 0.870 45.929 45.100 -0.068 0.000 0.769 96 G HN 0.501 nan 8.290 nan 0.000 0.547 97 L N 0.540 121.675 121.223 -0.146 0.000 2.072 97 L HA 0.075 4.415 4.340 0.000 0.000 0.205 97 L C 3.150 179.952 176.870 -0.112 0.000 1.079 97 L CA 0.957 55.636 54.840 -0.268 0.000 0.752 97 L CB -0.577 41.200 42.059 -0.469 0.000 0.906 97 L HN 0.310 nan 8.230 nan 0.000 0.436 98 G N -0.560 108.229 108.800 -0.018 0.000 2.422 98 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 98 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 98 G C 1.749 176.673 174.900 0.040 0.000 1.140 98 G CA 0.466 45.602 45.100 0.059 0.000 0.775 98 G HN 0.225 nan 8.290 nan 0.000 0.545 99 R N -0.303 120.200 120.500 0.005 0.000 2.051 99 R HA 0.199 4.539 4.340 0.000 0.000 0.225 99 R C 2.555 178.858 176.300 0.006 0.000 1.155 99 R CA 0.611 56.712 56.100 0.003 0.000 0.945 99 R CB -0.368 29.925 30.300 -0.011 0.000 0.840 99 R HN 0.322 nan 8.270 nan 0.000 0.432 100 L N 0.416 121.632 121.223 -0.012 0.000 2.083 100 L HA -0.126 4.214 4.340 0.000 0.000 0.209 100 L C 1.658 178.542 176.870 0.023 0.000 1.083 100 L CA 1.145 55.980 54.840 -0.008 0.000 0.752 100 L CB -0.041 41.997 42.059 -0.035 0.000 0.899 100 L HN 0.282 nan 8.230 nan 0.000 0.433 101 L N -1.725 119.530 121.223 0.052 0.000 2.966 101 L HA 0.200 4.540 4.340 0.000 0.000 0.262 101 L C 0.327 177.341 176.870 0.240 0.000 1.165 101 L CA -0.178 54.757 54.840 0.159 0.000 0.978 101 L CB 0.232 42.416 42.059 0.209 0.000 1.337 101 L HN 0.171 nan 8.230 nan 0.000 0.563 102 N N 0.369 119.169 118.700 0.167 0.000 2.738 102 N HA -0.281 4.459 4.740 0.000 0.000 0.249 102 N C -0.393 175.230 175.510 0.188 0.000 1.047 102 N CA 0.514 53.646 53.050 0.136 0.000 0.707 102 N CB -1.476 37.056 38.487 0.075 0.000 0.937 102 N HN 0.360 nan 8.380 nan 0.000 0.545 103 Y N -0.097 120.203 120.300 0.000 0.000 2.357 103 Y HA 0.115 4.665 4.550 0.000 0.000 0.340 103 Y C 1.553 177.455 175.900 0.003 0.000 1.260 103 Y CA -0.098 58.003 58.100 0.002 0.000 1.425 103 Y CB 0.690 39.151 38.460 0.001 0.000 1.326 103 Y HN 0.029 nan 8.280 nan 0.000 0.580 104 T N 4.704 119.303 114.554 0.074 0.000 2.814 104 T HA 0.283 4.633 4.350 0.000 0.000 0.297 104 T C -0.376 174.387 174.700 0.106 0.000 0.956 104 T CA -0.364 61.772 62.100 0.059 0.000 1.123 104 T CB -0.096 68.777 68.868 0.008 0.000 0.902 104 T HN 0.241 nan 8.240 nan 0.000 0.528 105 L N 3.124 124.396 121.223 0.082 0.000 2.347 105 L HA 0.780 5.120 4.340 0.000 0.000 0.268 105 L C 0.571 177.472 176.870 0.052 0.000 1.019 105 L CA -0.712 54.173 54.840 0.075 0.000 0.806 105 L CB 0.980 43.074 42.059 0.058 0.000 1.339 105 L HN 0.844 nan 8.230 nan 0.000 0.463 106 C N -3.075 116.252 119.300 0.045 0.000 3.235 106 C HA 0.736 5.196 4.460 0.000 0.000 0.351 106 C C -0.618 174.390 174.990 0.030 0.000 1.520 106 C CA -0.891 58.149 59.018 0.038 0.000 1.474 106 C CB 1.595 29.361 27.740 0.044 0.000 2.019 106 C HN 0.700 nan 8.230 nan 0.000 0.446 107 E N 0.960 121.178 120.200 0.029 0.000 2.313 107 E HA 0.281 4.631 4.350 0.000 0.000 0.272 107 E C -0.486 176.128 176.600 0.024 0.000 1.038 107 E CA -0.185 56.228 56.400 0.022 0.000 0.863 107 E CB 1.342 31.056 29.700 0.022 0.000 1.060 107 E HN 0.812 nan 8.360 nan 0.000 0.402 108 M N 1.960 121.565 119.600 0.008 0.000 2.233 108 M HA 0.129 4.609 4.480 0.000 0.000 0.350 108 M C -0.359 175.931 176.300 -0.017 0.000 1.176 108 M CA 0.213 55.510 55.300 -0.005 0.000 1.150 108 M CB 0.505 33.091 32.600 -0.024 0.000 1.530 108 M HN 0.544 nan 8.290 nan 0.000 0.459 109 T N 2.108 116.636 114.554 -0.043 0.000 2.901 109 T HA 0.771 5.121 4.350 0.000 0.000 0.293 109 T C -1.361 173.094 174.700 -0.408 0.000 1.084 109 T CA -1.152 60.895 62.100 -0.089 0.000 1.008 109 T CB 1.903 70.854 68.868 0.138 0.000 1.170 109 T HN 0.722 nan 8.240 nan 0.000 0.509 110 K N 0.317 120.475 120.400 -0.404 0.000 2.527 110 K HA 0.669 4.989 4.320 0.000 0.000 0.260 110 K C -1.583 174.888 176.600 -0.215 0.000 0.937 110 K CA -0.869 55.145 56.287 -0.454 0.000 0.826 110 K CB 2.169 34.544 32.500 -0.208 0.000 1.359 110 K HN 0.541 nan 8.250 nan 0.000 0.434 111 S N 1.898 117.530 115.700 -0.113 0.000 2.519 111 S HA 0.626 5.096 4.470 0.000 0.000 0.309 111 S C -0.594 174.038 174.600 0.053 0.000 1.100 111 S CA -0.808 57.438 58.200 0.076 0.000 1.059 111 S CB 0.663 64.001 63.200 0.231 0.000 1.008 111 S HN 0.452 nan 8.310 nan 0.000 0.478 112 L N 2.345 123.613 121.223 0.074 0.000 2.371 112 L HA 0.773 5.113 4.340 0.000 0.000 0.262 112 L C -0.160 176.791 176.870 0.135 0.000 1.006 112 L CA -0.860 54.053 54.840 0.121 0.000 0.818 112 L CB 1.414 43.529 42.059 0.093 0.000 1.354 112 L HN 0.555 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.322 120.200 0.203 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.440 56.400 0.066 0.000 0.976 113 E CB 0.000 29.721 29.700 0.036 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440