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_r 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 1.252 121.456 120.200 0.005 0.000 2.272 4 E HA 0.360 4.710 4.350 0.000 0.000 0.269 4 E C -1.378 175.226 176.600 0.007 0.000 0.877 4 E CA -0.663 55.740 56.400 0.006 0.000 0.755 4 E CB 2.235 31.939 29.700 0.006 0.000 1.192 4 E HN 0.213 nan 8.360 nan 0.000 0.422 5 R N 2.780 123.284 120.500 0.008 0.000 2.295 5 R HA 0.479 4.819 4.340 0.000 0.000 0.324 5 R C -0.427 175.879 176.300 0.011 0.000 0.968 5 R CA -0.684 55.422 56.100 0.010 0.000 0.837 5 R CB 0.977 31.282 30.300 0.009 0.000 1.133 5 R HN 0.324 nan 8.270 nan 0.000 0.450 6 I N 4.731 125.309 120.570 0.014 0.000 2.509 6 I HA 0.386 4.556 4.170 0.000 0.000 0.293 6 I C 0.361 176.490 176.117 0.021 0.000 1.020 6 I CA -0.981 60.328 61.300 0.015 0.000 1.088 6 I CB 1.849 39.859 38.000 0.016 0.000 1.267 6 I HN 0.534 nan 8.210 nan 0.000 0.430 7 I N 5.153 125.733 120.570 0.017 0.000 2.428 7 I HA 0.239 4.409 4.170 0.000 0.000 0.289 7 I C -0.002 176.129 176.117 0.025 0.000 1.019 7 I CA -0.372 60.941 61.300 0.021 0.000 1.351 7 I CB 0.715 38.720 38.000 0.009 0.000 1.412 7 I HN 0.464 nan 8.210 nan 0.000 0.513 8 Q N 6.148 125.975 119.800 0.044 0.000 2.337 8 Q HA 0.308 4.648 4.340 0.000 0.000 0.264 8 Q C -1.222 174.812 176.000 0.056 0.000 1.007 8 Q CA -0.551 55.288 55.803 0.059 0.000 0.727 8 Q CB 1.973 30.765 28.738 0.091 0.000 1.256 8 Q HN 0.521 nan 8.270 nan 0.000 0.467 9 E N 3.273 123.460 120.200 -0.023 0.000 2.166 9 E HA 0.129 4.479 4.350 0.000 0.000 0.279 9 E C -0.647 175.896 176.600 -0.095 0.000 1.095 9 E CA -0.192 56.119 56.400 -0.148 0.000 0.888 9 E CB 0.238 29.854 29.700 -0.140 0.000 1.041 9 E HN 0.353 nan 8.360 nan 0.000 0.414 10 F N 1.531 121.480 119.950 -0.002 0.000 2.385 10 F HA 0.557 5.084 4.527 0.000 0.000 0.336 10 F C -0.063 175.735 175.800 -0.004 0.000 1.100 10 F CA -1.193 56.806 58.000 -0.002 0.000 1.116 10 F CB 0.574 39.575 39.000 0.000 0.000 1.166 10 F HN 0.067 nan 8.300 nan 0.000 0.511 11 V N -0.178 119.854 119.914 0.197 0.000 3.087 11 V HA 0.695 4.815 4.120 0.000 0.000 0.306 11 V C -2.766 173.391 176.094 0.106 0.000 1.187 11 V CA -2.085 60.286 62.300 0.118 0.000 0.999 11 V CB 1.069 32.908 31.823 0.026 0.000 1.049 11 V HN 0.759 nan 8.190 nan 0.000 0.431 12 P HA 0.521 nan 4.420 nan 0.000 0.271 12 P C 0.347 177.641 177.300 -0.010 0.000 1.216 12 P CA 0.451 63.573 63.100 0.037 0.000 0.776 12 P CB 0.744 32.463 31.700 0.032 0.000 0.881 13 G N 1.587 110.369 108.800 -0.031 0.000 2.580 13 G HA2 0.383 4.343 3.960 0.000 0.000 0.278 13 G HA3 0.383 4.343 3.960 0.000 0.000 0.278 13 G C -0.823 173.975 174.900 -0.171 0.000 1.212 13 G CA -0.717 44.334 45.100 -0.082 0.000 0.939 13 G HN 0.416 nan 8.290 nan 0.000 0.513 14 K N 0.595 120.815 120.400 -0.300 0.000 2.449 14 K HA 0.331 4.651 4.320 0.000 0.000 0.257 14 K C -0.684 175.554 176.600 -0.603 0.000 0.989 14 K CA -0.225 55.640 56.287 -0.704 0.000 0.916 14 K CB 1.540 33.446 32.500 -0.991 0.000 1.136 14 K HN 0.603 nan 8.250 nan 0.000 0.439 15 Q N 1.949 121.570 119.800 -0.299 0.000 2.352 15 Q HA 0.229 4.569 4.340 0.000 0.000 0.270 15 Q C -1.664 174.455 176.000 0.198 0.000 1.006 15 Q CA -0.699 55.112 55.803 0.015 0.000 0.880 15 Q CB 2.033 30.762 28.738 -0.014 0.000 1.392 15 Q HN 0.300 nan 8.270 nan 0.000 0.401 16 V N 3.948 123.995 119.914 0.221 0.000 2.334 16 V HA 0.205 4.326 4.120 0.000 0.000 0.267 16 V C 0.642 176.790 176.094 0.089 0.000 1.040 16 V CA -0.008 62.380 62.300 0.147 0.000 0.866 16 V CB 0.847 32.737 31.823 0.113 0.000 1.019 16 V HN 0.998 nan 8.190 nan 0.000 0.468 17 T N 5.364 119.961 114.554 0.072 0.000 2.976 17 T HA 0.210 4.560 4.350 0.000 0.000 0.257 17 T C 0.222 174.952 174.700 0.049 0.000 1.051 17 T CA 0.905 63.036 62.100 0.052 0.000 1.141 17 T CB -0.052 68.843 68.868 0.044 0.000 0.881 17 T HN 0.550 nan 8.240 nan 0.000 0.461 18 L N -1.803 119.452 121.223 0.053 0.000 2.466 18 L HA 0.918 5.258 4.340 0.000 0.000 0.258 18 L C -1.502 175.406 176.870 0.064 0.000 0.973 18 L CA -1.803 53.073 54.840 0.059 0.000 0.826 18 L CB 1.674 43.766 42.059 0.054 0.000 1.372 18 L HN -0.146 nan 8.230 nan 0.000 0.409 19 A N 0.712 123.577 122.820 0.075 0.000 2.605 19 A HA 0.691 5.011 4.320 0.000 0.000 0.293 19 A C -1.528 176.108 177.584 0.087 0.000 1.216 19 A CA -0.212 51.862 52.037 0.061 0.000 0.742 19 A CB -0.007 19.008 19.000 0.025 0.000 1.170 19 A HN 0.957 nan 8.150 nan 0.000 0.443 20 H N 2.084 121.151 119.070 -0.005 0.000 2.495 20 H HA 0.637 5.193 4.556 0.000 0.000 0.348 20 H C -0.867 174.455 175.328 -0.010 0.000 1.113 20 H CA -0.621 55.425 56.048 -0.003 0.000 1.195 20 H CB 1.373 31.138 29.762 0.004 0.000 1.521 20 H HN 0.581 nan 8.280 nan 0.000 0.509 21 L N 6.910 127.911 121.223 -0.371 0.000 2.295 21 L HA 0.471 4.811 4.340 0.000 0.000 0.285 21 L C -1.215 175.542 176.870 -0.188 0.000 1.035 21 L CA -0.558 54.157 54.840 -0.208 0.000 0.806 21 L CB 0.624 42.573 42.059 -0.183 0.000 1.214 21 L HN 0.788 nan 8.230 nan 0.000 0.426 22 I N 5.481 126.033 120.570 -0.029 0.000 2.495 22 I HA 0.315 4.485 4.170 0.000 0.000 0.277 22 I C 0.177 176.257 176.117 -0.060 0.000 1.045 22 I CA -0.435 60.874 61.300 0.015 0.000 1.135 22 I CB 1.683 39.748 38.000 0.108 0.000 1.241 22 I HN 0.726 nan 8.210 nan 0.000 0.469 23 A N 4.083 126.819 122.820 -0.141 0.000 2.363 23 A HA 0.503 4.823 4.320 0.000 0.000 0.270 23 A C 0.091 177.456 177.584 -0.365 0.000 1.121 23 A CA -0.017 51.787 52.037 -0.389 0.000 0.800 23 A CB -0.278 18.394 19.000 -0.546 0.000 1.052 23 A HN 0.942 nan 8.150 nan 0.000 0.493 24 H N -0.067 119.015 119.070 0.020 0.000 2.847 24 H HA -0.116 4.440 4.556 -0.000 0.000 0.336 24 H C -2.246 173.096 175.328 0.023 0.000 1.221 24 H CA 0.274 56.332 56.048 0.018 0.000 1.162 24 H CB -1.540 28.231 29.762 0.014 0.000 1.566 24 H HN 0.604 nan 8.280 nan 0.000 0.430 25 P HA 0.072 nan 4.420 nan 0.000 0.220 25 P C 1.071 178.407 177.300 0.059 0.000 1.152 25 P CA 1.623 64.760 63.100 0.062 0.000 0.812 25 P CB 0.597 32.321 31.700 0.040 0.000 0.792 26 G N 0.196 109.032 108.800 0.059 0.000 2.690 26 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 26 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 26 G C 0.503 175.418 174.900 0.026 0.000 1.277 26 G CA -0.054 45.072 45.100 0.043 0.000 0.799 26 G HN 0.217 nan 8.290 nan 0.000 0.613 27 E N -0.109 120.102 120.200 0.017 0.000 2.106 27 E HA -0.159 4.191 4.350 0.000 0.000 0.192 27 E C 2.027 178.632 176.600 0.007 0.000 0.984 27 E CA 1.621 58.025 56.400 0.007 0.000 0.806 27 E CB -0.019 29.683 29.700 0.003 0.000 0.750 27 E HN 0.681 nan 8.360 nan 0.000 0.458 28 E N 0.231 120.438 120.200 0.010 0.000 2.031 28 E HA -0.229 4.121 4.350 0.000 0.000 0.193 28 E C 2.247 178.855 176.600 0.014 0.000 0.994 28 E CA 1.226 57.631 56.400 0.010 0.000 0.800 28 E CB -0.185 29.521 29.700 0.010 0.000 0.752 28 E HN 0.271 nan 8.360 nan 0.000 0.447 29 L N 0.896 122.131 121.223 0.020 0.000 2.046 29 L HA -0.087 4.253 4.340 0.000 0.000 0.208 29 L C 2.321 179.208 176.870 0.029 0.000 1.077 29 L CA 2.231 57.086 54.840 0.026 0.000 0.747 29 L CB -0.814 41.264 42.059 0.033 0.000 0.896 29 L HN 0.253 nan 8.230 nan 0.000 0.432 30 A N -0.695 122.137 122.820 0.021 0.000 1.908 30 A HA -0.297 4.023 4.320 0.000 0.000 0.218 30 A C 2.468 180.058 177.584 0.010 0.000 1.181 30 A CA 2.165 54.209 52.037 0.011 0.000 0.627 30 A CB -0.636 18.358 19.000 -0.010 0.000 0.818 30 A HN 0.499 nan 8.150 nan 0.000 0.445 31 K N -0.613 119.790 120.400 0.005 0.000 2.026 31 K HA -0.155 4.165 4.320 0.000 0.000 0.208 31 K C 2.034 178.640 176.600 0.009 0.000 1.048 31 K CA 1.391 57.679 56.287 0.002 0.000 0.929 31 K CB -0.075 32.424 32.500 -0.001 0.000 0.713 31 K HN 0.196 nan 8.250 nan 0.000 0.439 32 K N 0.731 121.140 120.400 0.014 0.000 2.032 32 K HA -0.134 4.186 4.320 0.000 0.000 0.209 32 K C 2.066 178.683 176.600 0.027 0.000 1.048 32 K CA 1.367 57.663 56.287 0.014 0.000 0.927 32 K CB -0.330 32.180 32.500 0.017 0.000 0.712 32 K HN 0.289 nan 8.250 nan 0.000 0.441 33 I N -0.063 120.542 120.570 0.058 0.000 2.546 33 I HA -0.120 4.050 4.170 0.000 0.000 0.255 33 I C 0.898 177.107 176.117 0.153 0.000 1.163 33 I CA 0.894 62.268 61.300 0.123 0.000 1.457 33 I CB -0.206 37.883 38.000 0.149 0.000 1.092 33 I HN 0.376 nan 8.210 nan 0.000 0.434 34 G N 1.812 110.663 108.800 0.085 0.000 2.255 34 G HA2 -0.159 3.802 3.960 0.000 0.000 0.239 34 G HA3 -0.159 3.802 3.960 0.000 0.000 0.239 34 G C -0.012 174.945 174.900 0.095 0.000 1.083 34 G CA 0.152 45.297 45.100 0.076 0.000 0.826 34 G HN 0.356 nan 8.290 nan 0.000 0.493 35 V N -3.756 116.173 119.914 0.024 0.000 3.074 35 V HA 0.972 5.092 4.120 0.000 0.000 0.314 35 V C -2.200 173.779 176.094 -0.191 0.000 1.117 35 V CA -2.824 59.414 62.300 -0.104 0.000 1.014 35 V CB 1.724 33.492 31.823 -0.091 0.000 1.057 35 V HN 0.079 nan 8.190 nan 0.000 0.438 36 P HA 0.284 nan 4.420 nan 0.000 0.269 36 P C -0.894 176.294 177.300 -0.187 0.000 1.215 36 P CA 0.229 63.152 63.100 -0.296 0.000 0.780 36 P CB 0.334 31.765 31.700 -0.449 0.000 0.898 37 D N 1.108 121.444 120.400 -0.106 0.000 2.383 37 D HA 0.424 5.064 4.640 0.000 0.000 0.248 37 D C 0.393 176.667 176.300 -0.042 0.000 1.170 37 D CA 0.583 54.549 54.000 -0.056 0.000 0.977 37 D CB 0.267 41.049 40.800 -0.030 0.000 1.120 37 D HN 0.466 nan 8.370 nan 0.000 0.481 38 A N -0.331 122.485 122.820 -0.007 0.000 2.887 38 A HA -0.075 4.245 4.320 0.000 0.000 0.257 38 A C 0.210 177.803 177.584 0.014 0.000 1.372 38 A CA 1.096 53.142 52.037 0.015 0.000 0.879 38 A CB -2.466 16.540 19.000 0.010 0.000 1.082 38 A HN 1.104 nan 8.150 nan 0.000 0.703 39 V N -4.395 115.521 119.914 0.002 0.000 2.914 39 V HA 0.993 5.113 4.120 0.000 0.000 0.314 39 V C 0.487 176.585 176.094 0.006 0.000 1.084 39 V CA -0.603 61.712 62.300 0.026 0.000 0.963 39 V CB 1.433 33.306 31.823 0.083 0.000 1.025 39 V HN 1.952 nan 8.190 nan 0.000 0.432 40 A N 3.524 126.339 122.820 -0.008 0.000 2.327 40 A HA 0.814 5.134 4.320 0.000 0.000 0.255 40 A C -0.207 177.393 177.584 0.027 0.000 1.099 40 A CA -0.387 51.623 52.037 -0.045 0.000 0.801 40 A CB 0.215 19.166 19.000 -0.081 0.000 1.062 40 A HN 0.990 nan 8.150 nan 0.000 0.496 41 I N -0.394 120.182 120.570 0.010 0.000 2.656 41 I HA 0.486 4.656 4.170 0.000 0.000 0.292 41 I C 0.275 176.404 176.117 0.019 0.000 1.144 41 I CA -0.426 60.898 61.300 0.041 0.000 1.038 41 I CB 2.437 40.466 38.000 0.049 0.000 1.244 41 I HN 0.760 nan 8.210 nan 0.000 0.420 42 G N 6.832 115.637 108.800 0.008 0.000 2.416 42 G HA2 0.774 4.734 3.960 0.000 0.000 0.324 42 G HA3 0.774 4.734 3.960 0.000 0.000 0.324 42 G C -1.056 173.837 174.900 -0.011 0.000 1.194 42 G CA -0.356 44.739 45.100 -0.007 0.000 0.922 42 G HN 0.438 nan 8.290 nan 0.000 0.467 43 I N 2.064 122.651 120.570 0.028 0.000 2.466 43 I HA 0.428 4.598 4.170 0.000 0.000 0.289 43 I C -0.242 175.897 176.117 0.036 0.000 1.026 43 I CA -0.458 60.858 61.300 0.026 0.000 1.078 43 I CB 2.130 40.170 38.000 0.067 0.000 1.249 43 I HN 0.184 nan 8.210 nan 0.000 0.429 44 M N 5.014 124.621 119.600 0.011 0.000 2.393 44 M HA 0.414 4.894 4.480 0.000 0.000 0.299 44 M C -0.434 175.890 176.300 0.039 0.000 1.103 44 M CA -0.674 54.641 55.300 0.024 0.000 0.910 44 M CB 2.615 35.217 32.600 0.003 0.000 1.659 44 M HN 0.562 nan 8.290 nan 0.000 0.445 45 T N 2.053 116.638 114.554 0.051 0.000 2.824 45 T HA 0.844 5.194 4.350 0.000 0.000 0.280 45 T C -0.885 173.858 174.700 0.071 0.000 0.995 45 T CA -0.648 61.489 62.100 0.062 0.000 1.009 45 T CB 0.819 69.722 68.868 0.058 0.000 0.955 45 T HN 0.623 nan 8.240 nan 0.000 0.452 46 L N 2.561 123.833 121.223 0.081 0.000 2.401 46 L HA 0.698 5.038 4.340 0.000 0.000 0.266 46 L C -0.273 176.665 176.870 0.113 0.000 0.991 46 L CA -0.925 53.984 54.840 0.114 0.000 0.818 46 L CB 2.862 44.983 42.059 0.104 0.000 1.321 46 L HN 0.731 nan 8.230 nan 0.000 0.413 47 T N 1.903 116.537 114.554 0.134 0.000 2.881 47 T HA 0.481 4.831 4.350 0.000 0.000 0.290 47 T C -2.710 172.028 174.700 0.064 0.000 1.000 47 T CA -1.194 60.952 62.100 0.076 0.000 0.978 47 T CB 2.289 71.173 68.868 0.027 0.000 0.997 47 T HN 0.284 nan 8.240 nan 0.000 0.443 48 P HA 0.223 nan 4.420 nan 0.000 0.277 48 P C 1.171 178.513 177.300 0.070 0.000 1.271 48 P CA -0.304 62.830 63.100 0.057 0.000 0.795 48 P CB 0.479 32.206 31.700 0.044 0.000 1.101 49 G N 0.287 109.117 108.800 0.049 0.000 2.450 49 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 49 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 49 G C 1.127 176.026 174.900 -0.002 0.000 1.130 49 G CA 0.665 45.786 45.100 0.034 0.000 0.760 49 G HN 0.457 nan 8.290 nan 0.000 0.557 50 E N 0.294 120.488 120.200 -0.010 0.000 2.409 50 E HA 0.001 4.351 4.350 0.000 0.000 0.198 50 E C 2.572 179.172 176.600 -0.000 0.000 1.024 50 E CA 0.889 57.270 56.400 -0.031 0.000 0.861 50 E CB -0.333 29.352 29.700 -0.025 0.000 0.788 50 E HN 0.332 nan 8.360 nan 0.000 0.521 51 T N 0.096 114.677 114.554 0.045 0.000 2.929 51 T HA -0.138 4.212 4.350 0.000 0.000 0.271 51 T C 1.893 176.589 174.700 -0.008 0.000 1.085 51 T CA 0.954 63.081 62.100 0.046 0.000 1.125 51 T CB -0.188 68.765 68.868 0.142 0.000 0.874 51 T HN 0.301 nan 8.240 nan 0.000 0.494 52 A N 1.631 124.450 122.820 -0.001 0.000 1.972 52 A HA -0.065 4.255 4.320 0.000 0.000 0.219 52 A C 2.264 179.830 177.584 -0.030 0.000 1.169 52 A CA 1.382 53.413 52.037 -0.011 0.000 0.635 52 A CB -0.638 18.369 19.000 0.012 0.000 0.810 52 A HN 0.515 nan 8.150 nan 0.000 0.446 53 M N -0.715 118.863 119.600 -0.035 0.000 2.200 53 M HA -0.013 4.467 4.480 0.000 0.000 0.265 53 M C 1.988 178.259 176.300 -0.048 0.000 1.066 53 M CA 1.346 56.621 55.300 -0.040 0.000 1.127 53 M CB -0.509 32.066 32.600 -0.043 0.000 1.379 53 M HN 0.351 nan 8.290 nan 0.000 0.420 54 I N 0.444 120.982 120.570 -0.053 0.000 2.202 54 I HA -0.210 3.960 4.170 0.000 0.000 0.242 54 I C 2.802 178.867 176.117 -0.087 0.000 1.091 54 I CA 1.218 62.477 61.300 -0.070 0.000 1.368 54 I CB -0.700 37.250 38.000 -0.083 0.000 1.058 54 I HN 0.250 nan 8.210 nan 0.000 0.410 55 A N 1.151 123.915 122.820 -0.094 0.000 1.933 55 A HA -0.103 4.217 4.320 0.000 0.000 0.218 55 A C 2.442 179.977 177.584 -0.081 0.000 1.175 55 A CA 1.806 53.785 52.037 -0.097 0.000 0.628 55 A CB -1.415 17.532 19.000 -0.089 0.000 0.814 55 A HN 0.468 nan 8.150 nan 0.000 0.444 56 G N 0.009 108.767 108.800 -0.070 0.000 2.446 56 G HA2 -0.347 3.613 3.960 0.000 0.000 0.217 56 G HA3 -0.347 3.613 3.960 0.000 0.000 0.217 56 G C 1.312 176.165 174.900 -0.077 0.000 1.168 56 G CA 1.521 46.579 45.100 -0.071 0.000 0.771 56 G HN 0.564 nan 8.290 nan 0.000 0.551 57 D N 0.376 120.734 120.400 -0.070 0.000 2.092 57 D HA -0.114 4.526 4.640 0.000 0.000 0.193 57 D C 2.627 178.883 176.300 -0.073 0.000 0.994 57 D CA 0.930 54.889 54.000 -0.069 0.000 0.828 57 D CB -0.366 40.398 40.800 -0.060 0.000 0.963 57 D HN 0.300 nan 8.370 nan 0.000 0.450 58 L N 0.090 121.267 121.223 -0.076 0.000 1.989 58 L HA -0.202 4.138 4.340 0.000 0.000 0.211 58 L C 2.702 179.526 176.870 -0.075 0.000 1.071 58 L CA 1.472 56.267 54.840 -0.075 0.000 0.749 58 L CB -0.835 41.173 42.059 -0.085 0.000 0.890 58 L HN 0.108 nan 8.230 nan 0.000 0.431 59 A N 0.064 122.835 122.820 -0.082 0.000 1.902 59 A HA -0.174 4.147 4.320 0.000 0.000 0.217 59 A C 2.264 179.793 177.584 -0.093 0.000 1.181 59 A CA 1.442 53.428 52.037 -0.084 0.000 0.623 59 A CB -0.749 18.197 19.000 -0.089 0.000 0.818 59 A HN 0.372 nan 8.150 nan 0.000 0.443 60 L N -0.954 120.206 121.223 -0.105 0.000 2.079 60 L HA -0.201 4.139 4.340 0.000 0.000 0.210 60 L C 2.407 179.219 176.870 -0.098 0.000 1.081 60 L CA 1.694 56.459 54.840 -0.124 0.000 0.752 60 L CB -0.352 41.626 42.059 -0.134 0.000 0.896 60 L HN 0.380 nan 8.230 nan 0.000 0.433 61 K N -0.598 119.755 120.400 -0.079 0.000 2.365 61 K HA 0.052 4.372 4.320 0.000 0.000 0.197 61 K C 2.013 178.580 176.600 -0.055 0.000 1.042 61 K CA 0.717 56.966 56.287 -0.063 0.000 0.987 61 K CB 0.124 32.590 32.500 -0.056 0.000 0.779 61 K HN 0.237 nan 8.250 nan 0.000 0.484 62 A N 1.147 123.932 122.820 -0.058 0.000 1.984 62 A HA 0.319 4.639 4.320 0.000 0.000 0.214 62 A C 0.925 178.482 177.584 -0.045 0.000 1.173 62 A CA 0.961 52.968 52.037 -0.050 0.000 0.673 62 A CB 0.182 19.151 19.000 -0.052 0.000 0.830 62 A HN 0.245 nan 8.150 nan 0.000 0.453 63 A N -1.145 121.644 122.820 -0.051 0.000 2.557 63 A HA 0.527 4.847 4.320 0.000 0.000 0.292 63 A C -1.702 175.855 177.584 -0.044 0.000 1.139 63 A CA -0.235 51.777 52.037 -0.042 0.000 0.665 63 A CB 0.175 19.151 19.000 -0.040 0.000 1.285 63 A HN -0.048 nan 8.150 nan 0.000 0.433 64 D N 1.093 121.477 120.400 -0.026 0.000 2.551 64 D HA 0.411 5.051 4.640 0.000 0.000 0.223 64 D C 0.014 176.318 176.300 0.006 0.000 1.144 64 D CA 0.422 54.419 54.000 -0.004 0.000 1.025 64 D CB -0.429 40.379 40.800 0.014 0.000 1.085 64 D HN 0.737 nan 8.370 nan 0.000 0.506 65 V N -0.242 119.651 119.914 -0.034 0.000 3.158 65 V HA 0.666 4.786 4.120 0.000 0.000 0.315 65 V C -0.266 175.754 176.094 -0.123 0.000 1.148 65 V CA -0.809 61.444 62.300 -0.078 0.000 1.042 65 V CB 2.244 33.994 31.823 -0.122 0.000 1.101 65 V HN 0.325 nan 8.190 nan 0.000 0.448 66 H N 0.060 118.800 119.070 -0.549 0.000 2.895 66 H HA 0.552 5.108 4.556 0.000 0.000 0.373 66 H C -1.142 173.859 175.328 -0.544 0.000 1.174 66 H CA -0.719 54.970 56.048 -0.599 0.000 1.144 66 H CB 2.576 31.844 29.762 -0.823 0.000 1.793 66 H HN 0.593 nan 8.280 nan 0.000 0.551 67 I N 2.274 122.747 120.570 -0.161 0.000 2.363 67 I HA 0.004 4.174 4.170 0.000 0.000 0.292 67 I C 1.518 177.730 176.117 0.159 0.000 1.075 67 I CA 0.175 61.450 61.300 -0.042 0.000 1.333 67 I CB 0.998 38.983 38.000 -0.026 0.000 1.415 67 I HN 0.805 nan 8.210 nan 0.000 0.502 68 G N 7.503 116.428 108.800 0.209 0.000 2.414 68 G HA2 -0.080 3.880 3.960 0.000 0.000 0.215 68 G HA3 -0.080 3.880 3.960 0.000 0.000 0.215 68 G C 0.294 175.356 174.900 0.270 0.000 1.188 68 G CA 0.727 46.008 45.100 0.302 0.000 0.783 68 G HN 0.654 nan 8.290 nan 0.000 0.537 69 F N -2.985 117.039 119.950 0.124 0.000 2.741 69 F HA 0.720 5.247 4.527 0.000 0.000 0.311 69 F C -1.558 174.282 175.800 0.068 0.000 1.149 69 F CA -1.597 56.455 58.000 0.087 0.000 0.930 69 F CB 1.535 40.582 39.000 0.078 0.000 1.312 69 F HN 0.049 nan 8.300 nan 0.000 0.450 70 L N 2.147 123.572 121.223 0.335 0.000 2.406 70 L HA 0.498 4.838 4.340 0.000 0.000 0.272 70 L C -1.769 175.257 176.870 0.260 0.000 0.980 70 L CA -0.386 54.573 54.840 0.198 0.000 0.831 70 L CB 1.555 43.666 42.059 0.086 0.000 1.253 70 L HN 0.808 nan 8.230 nan 0.000 0.406 71 D N 4.358 124.913 120.400 0.258 0.000 2.464 71 D HA 0.198 4.838 4.640 0.000 0.000 0.243 71 D C 0.859 177.229 176.300 0.116 0.000 1.104 71 D CA -0.478 53.672 54.000 0.250 0.000 0.883 71 D CB 1.137 42.121 40.800 0.307 0.000 1.050 71 D HN 0.652 nan 8.370 nan 0.000 0.524 72 R N 2.198 122.652 120.500 -0.076 0.000 2.323 72 R HA 0.054 4.394 4.340 0.000 0.000 0.198 72 R C 0.356 176.439 176.300 -0.362 0.000 0.988 72 R CA 0.612 56.553 56.100 -0.265 0.000 1.041 72 R CB -0.211 29.850 30.300 -0.399 0.000 0.926 72 R HN 0.215 nan 8.270 nan 0.000 0.476 73 F N 0.855 120.833 119.950 0.047 0.000 2.298 73 F HA 0.090 4.617 4.527 0.000 0.000 0.282 73 F C 2.708 178.530 175.800 0.038 0.000 1.045 73 F CA 0.826 58.847 58.000 0.036 0.000 1.280 73 F CB -0.379 38.635 39.000 0.024 0.000 1.114 73 F HN 0.086 nan 8.300 nan 0.000 0.546 74 S N -0.386 115.468 115.700 0.258 0.000 2.436 74 S HA 0.264 4.734 4.470 0.000 0.000 0.228 74 S C 1.800 176.472 174.600 0.120 0.000 1.014 74 S CA 0.640 58.934 58.200 0.157 0.000 0.950 74 S CB -0.255 63.030 63.200 0.142 0.000 0.784 74 S HN 0.700 nan 8.310 nan 0.000 0.504 75 G N 0.819 109.689 108.800 0.116 0.000 2.131 75 G HA2 -0.004 3.956 3.960 0.000 0.000 0.223 75 G HA3 -0.004 3.956 3.960 0.000 0.000 0.223 75 G C 0.138 175.096 174.900 0.097 0.000 0.990 75 G CA -0.077 45.076 45.100 0.088 0.000 0.671 75 G HN 1.215 nan 8.290 nan 0.000 0.521 76 A N -0.511 122.393 122.820 0.140 0.000 2.340 76 A HA 0.864 5.184 4.320 0.000 0.000 0.268 76 A C -0.181 177.471 177.584 0.114 0.000 1.100 76 A CA 0.251 52.382 52.037 0.157 0.000 0.803 76 A CB 1.282 20.449 19.000 0.278 0.000 1.043 76 A HN 1.679 nan 8.150 nan 0.000 0.488 77 L N 2.596 123.821 121.223 0.003 0.000 2.516 77 L HA 0.622 4.962 4.340 0.000 0.000 0.267 77 L C -1.427 175.287 176.870 -0.260 0.000 0.957 77 L CA -0.183 54.588 54.840 -0.115 0.000 0.860 77 L CB 2.115 44.134 42.059 -0.066 0.000 1.265 77 L HN 0.409 nan 8.230 nan 0.000 0.403 78 V N 6.264 125.852 119.914 -0.543 0.000 2.409 78 V HA 0.564 4.684 4.120 0.000 0.000 0.291 78 V C 0.156 176.093 176.094 -0.262 0.000 1.020 78 V CA -0.424 61.585 62.300 -0.486 0.000 0.848 78 V CB 1.520 32.829 31.823 -0.858 0.000 0.990 78 V HN 0.762 nan 8.190 nan 0.000 0.430 79 I N 3.290 123.787 120.570 -0.122 0.000 2.982 79 I HA 0.909 5.079 4.170 0.000 0.000 0.312 79 I C -0.830 175.314 176.117 0.045 0.000 1.041 79 I CA -0.910 60.342 61.300 -0.079 0.000 1.053 79 I CB 2.265 40.192 38.000 -0.120 0.000 1.248 79 I HN 0.687 nan 8.210 nan 0.000 0.471 80 Y N 0.926 121.216 120.300 -0.017 0.000 2.655 80 Y HA 0.983 5.533 4.550 0.000 0.000 0.336 80 Y C -0.217 175.684 175.900 0.002 0.000 1.154 80 Y CA -0.401 57.690 58.100 -0.016 0.000 1.055 80 Y CB 1.177 39.628 38.460 -0.015 0.000 1.295 80 Y HN 1.113 nan 8.280 nan 0.000 0.465 81 G N 0.292 109.192 108.800 0.167 0.000 2.339 81 G HA2 0.386 4.346 3.960 0.000 0.000 0.275 81 G HA3 0.386 4.346 3.960 0.000 0.000 0.275 81 G C -1.132 173.794 174.900 0.044 0.000 1.323 81 G CA -0.557 44.584 45.100 0.068 0.000 0.927 81 G HN 1.402 nan 8.290 nan 0.000 0.486 82 S N -0.609 115.099 115.700 0.013 0.000 2.576 82 S HA 0.341 4.812 4.470 0.000 0.000 0.272 82 S C 1.649 176.235 174.600 -0.023 0.000 1.352 82 S CA 0.327 58.525 58.200 -0.002 0.000 1.021 82 S CB 1.438 64.636 63.200 -0.002 0.000 0.887 82 S HN 1.476 nan 8.310 nan 0.000 0.542 83 V N 3.043 122.932 119.914 -0.042 0.000 2.332 83 V HA -0.115 4.005 4.120 0.000 0.000 0.248 83 V C 2.709 178.777 176.094 -0.044 0.000 1.055 83 V CA 2.403 64.666 62.300 -0.063 0.000 1.038 83 V CB -1.808 29.968 31.823 -0.079 0.000 0.651 83 V HN 1.065 nan 8.190 nan 0.000 0.450 84 G N -0.698 108.085 108.800 -0.029 0.000 2.402 84 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 84 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 84 G C 1.771 176.655 174.900 -0.027 0.000 1.162 84 G CA 0.956 46.041 45.100 -0.025 0.000 0.777 84 G HN 0.603 nan 8.290 nan 0.000 0.539 85 A N 0.221 123.026 122.820 -0.025 0.000 1.877 85 A HA 0.071 4.391 4.320 0.000 0.000 0.216 85 A C 2.594 180.155 177.584 -0.038 0.000 1.186 85 A CA 1.836 53.857 52.037 -0.028 0.000 0.620 85 A CB -0.730 18.257 19.000 -0.022 0.000 0.822 85 A HN 0.248 nan 8.150 nan 0.000 0.443 86 V N 0.096 119.986 119.914 -0.039 0.000 2.407 86 V HA -0.269 3.851 4.120 0.000 0.000 0.248 86 V C 2.522 178.586 176.094 -0.049 0.000 1.055 86 V CA 2.331 64.603 62.300 -0.045 0.000 1.049 86 V CB -0.688 31.113 31.823 -0.038 0.000 0.662 86 V HN 0.768 nan 8.190 nan 0.000 0.455 87 E N 0.072 120.243 120.200 -0.048 0.000 2.072 87 E HA -0.293 4.057 4.350 0.000 0.000 0.191 87 E C 2.195 178.769 176.600 -0.043 0.000 0.985 87 E CA 1.596 57.966 56.400 -0.050 0.000 0.801 87 E CB 0.019 29.691 29.700 -0.048 0.000 0.750 87 E HN 0.677 nan 8.360 nan 0.000 0.452 88 E N 0.570 120.747 120.200 -0.039 0.000 2.047 88 E HA -0.131 4.219 4.350 0.000 0.000 0.191 88 E C 1.799 178.374 176.600 -0.041 0.000 0.987 88 E CA 1.520 57.898 56.400 -0.036 0.000 0.799 88 E CB -0.383 29.298 29.700 -0.032 0.000 0.752 88 E HN 0.297 nan 8.360 nan 0.000 0.449 89 A N 0.961 123.753 122.820 -0.047 0.000 1.892 89 A HA -0.201 4.119 4.320 0.000 0.000 0.218 89 A C 2.370 179.922 177.584 -0.053 0.000 1.188 89 A CA 1.813 53.817 52.037 -0.055 0.000 0.631 89 A CB -0.986 17.975 19.000 -0.065 0.000 0.822 89 A HN 0.371 nan 8.150 nan 0.000 0.447 90 L N -0.522 120.671 121.223 -0.049 0.000 1.994 90 L HA -0.206 4.134 4.340 0.000 0.000 0.208 90 L C 3.033 179.879 176.870 -0.039 0.000 1.071 90 L CA 1.765 56.578 54.840 -0.044 0.000 0.745 90 L CB -0.632 41.402 42.059 -0.041 0.000 0.892 90 L HN 0.594 nan 8.230 nan 0.000 0.431 91 S N -0.745 114.932 115.700 -0.037 0.000 2.365 91 S HA -0.259 4.211 4.470 0.000 0.000 0.225 91 S C 2.045 176.625 174.600 -0.033 0.000 1.039 91 S CA 1.442 59.623 58.200 -0.032 0.000 1.033 91 S CB -0.179 63.003 63.200 -0.030 0.000 0.887 91 S HN 0.378 nan 8.310 nan 0.000 0.447 92 Q N 0.433 120.210 119.800 -0.038 0.000 2.084 92 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 92 Q C 2.484 178.454 176.000 -0.050 0.000 0.978 92 Q CA 1.973 57.751 55.803 -0.041 0.000 0.844 92 Q CB -1.402 27.311 28.738 -0.043 0.000 0.898 92 Q HN 0.664 nan 8.270 nan 0.000 0.426 93 T N 0.963 115.483 114.554 -0.057 0.000 2.821 93 T HA -0.067 4.283 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 1.158 63.215 62.100 -0.072 0.000 1.139 93 T CB -0.169 68.655 68.868 -0.073 0.000 0.871 93 T HN 0.024 nan 8.240 nan 0.000 0.454 94 V N 2.412 122.293 119.914 -0.055 0.000 2.261 94 V HA -0.186 3.934 4.120 0.000 0.000 0.246 94 V C 2.829 178.898 176.094 -0.041 0.000 1.047 94 V CA 2.085 64.359 62.300 -0.043 0.000 1.015 94 V CB -1.047 30.766 31.823 -0.017 0.000 0.642 94 V HN 0.625 nan 8.190 nan 0.000 0.446 95 S N 1.034 116.714 115.700 -0.033 0.000 2.382 95 S HA -0.117 4.353 4.470 0.000 0.000 0.228 95 S C 2.112 176.690 174.600 -0.038 0.000 1.027 95 S CA 1.351 59.536 58.200 -0.026 0.000 0.991 95 S CB -1.077 62.110 63.200 -0.021 0.000 0.823 95 S HN 0.569 nan 8.310 nan 0.000 0.469 96 G N 1.926 110.692 108.800 -0.056 0.000 2.422 96 G HA2 -0.040 3.920 3.960 0.000 0.000 0.218 96 G HA3 -0.040 3.920 3.960 0.000 0.000 0.218 96 G C 1.429 176.270 174.900 -0.097 0.000 1.146 96 G CA 0.868 45.927 45.100 -0.068 0.000 0.769 96 G HN 0.502 nan 8.290 nan 0.000 0.547 97 L N 0.566 121.700 121.223 -0.147 0.000 2.072 97 L HA 0.073 4.413 4.340 0.000 0.000 0.205 97 L C 3.152 179.954 176.870 -0.114 0.000 1.079 97 L CA 0.958 55.634 54.840 -0.272 0.000 0.752 97 L CB -0.587 41.188 42.059 -0.472 0.000 0.906 97 L HN 0.311 nan 8.230 nan 0.000 0.436 98 G N -0.551 108.239 108.800 -0.017 0.000 2.422 98 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 98 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 98 G C 1.754 176.678 174.900 0.040 0.000 1.140 98 G CA 0.471 45.607 45.100 0.060 0.000 0.775 98 G HN 0.225 nan 8.290 nan 0.000 0.545 99 R N -0.314 120.189 120.500 0.005 0.000 2.051 99 R HA 0.201 4.541 4.340 0.000 0.000 0.225 99 R C 2.548 178.851 176.300 0.006 0.000 1.155 99 R CA 0.617 56.719 56.100 0.003 0.000 0.945 99 R CB -0.359 29.934 30.300 -0.011 0.000 0.840 99 R HN 0.325 nan 8.270 nan 0.000 0.432 100 L N 0.396 121.612 121.223 -0.012 0.000 2.093 100 L HA -0.111 4.229 4.340 0.000 0.000 0.208 100 L C 1.615 178.498 176.870 0.023 0.000 1.085 100 L CA 1.091 55.926 54.840 -0.008 0.000 0.755 100 L CB -0.007 42.031 42.059 -0.035 0.000 0.904 100 L HN 0.278 nan 8.230 nan 0.000 0.435 101 L N -1.750 119.504 121.223 0.052 0.000 3.086 101 L HA 0.202 4.542 4.340 0.000 0.000 0.274 101 L C 0.311 177.323 176.870 0.237 0.000 1.184 101 L CA -0.178 54.756 54.840 0.157 0.000 1.002 101 L CB 0.249 42.432 42.059 0.207 0.000 1.383 101 L HN 0.159 nan 8.230 nan 0.000 0.582 102 N N 0.393 119.193 118.700 0.166 0.000 2.738 102 N HA -0.279 4.461 4.740 0.000 0.000 0.249 102 N C -0.388 175.235 175.510 0.188 0.000 1.047 102 N CA 0.518 53.650 53.050 0.136 0.000 0.707 102 N CB -1.467 37.065 38.487 0.075 0.000 0.937 102 N HN 0.361 nan 8.380 nan 0.000 0.545 103 Y N -0.115 120.185 120.300 0.000 0.000 2.357 103 Y HA 0.113 4.663 4.550 0.000 0.000 0.340 103 Y C 1.558 177.460 175.900 0.003 0.000 1.260 103 Y CA -0.092 58.009 58.100 0.002 0.000 1.425 103 Y CB 0.685 39.146 38.460 0.001 0.000 1.326 103 Y HN 0.028 nan 8.280 nan 0.000 0.580 104 T N 4.628 119.228 114.554 0.076 0.000 2.814 104 T HA 0.296 4.646 4.350 0.000 0.000 0.297 104 T C -0.380 174.383 174.700 0.105 0.000 0.956 104 T CA -0.383 61.752 62.100 0.058 0.000 1.123 104 T CB -0.089 68.784 68.868 0.008 0.000 0.902 104 T HN 0.241 nan 8.240 nan 0.000 0.528 105 L N 3.119 124.391 121.223 0.081 0.000 2.347 105 L HA 0.787 5.127 4.340 0.000 0.000 0.268 105 L C 0.555 177.456 176.870 0.052 0.000 1.019 105 L CA -0.706 54.180 54.840 0.075 0.000 0.806 105 L CB 0.978 43.073 42.059 0.059 0.000 1.339 105 L HN 0.842 nan 8.230 nan 0.000 0.463 106 C N -3.094 116.233 119.300 0.045 0.000 3.235 106 C HA 0.732 5.192 4.460 0.000 0.000 0.351 106 C C -0.655 174.353 174.990 0.030 0.000 1.520 106 C CA -0.894 58.147 59.018 0.038 0.000 1.474 106 C CB 1.608 29.374 27.740 0.044 0.000 2.019 106 C HN 0.699 nan 8.230 nan 0.000 0.446 107 E N 0.993 121.211 120.200 0.030 0.000 2.313 107 E HA 0.278 4.628 4.350 0.000 0.000 0.272 107 E C -0.477 176.138 176.600 0.024 0.000 1.038 107 E CA -0.174 56.240 56.400 0.023 0.000 0.863 107 E CB 1.340 31.053 29.700 0.023 0.000 1.060 107 E HN 0.814 nan 8.360 nan 0.000 0.402 108 M N 2.025 121.630 119.600 0.008 0.000 2.233 108 M HA 0.125 4.605 4.480 0.000 0.000 0.350 108 M C -0.344 175.946 176.300 -0.016 0.000 1.176 108 M CA 0.207 55.504 55.300 -0.005 0.000 1.150 108 M CB 0.495 33.081 32.600 -0.024 0.000 1.530 108 M HN 0.542 nan 8.290 nan 0.000 0.459 109 T N 2.151 116.679 114.554 -0.042 0.000 2.901 109 T HA 0.776 5.126 4.350 0.000 0.000 0.293 109 T C -1.349 173.105 174.700 -0.409 0.000 1.084 109 T CA -1.145 60.904 62.100 -0.085 0.000 1.008 109 T CB 1.900 70.860 68.868 0.153 0.000 1.170 109 T HN 0.723 nan 8.240 nan 0.000 0.509 110 K N 0.318 120.478 120.400 -0.400 0.000 2.527 110 K HA 0.659 4.979 4.320 0.000 0.000 0.260 110 K C -1.594 174.885 176.600 -0.202 0.000 0.937 110 K CA -0.862 55.156 56.287 -0.449 0.000 0.826 110 K CB 2.152 34.528 32.500 -0.207 0.000 1.359 110 K HN 0.542 nan 8.250 nan 0.000 0.434 111 S N 1.932 117.570 115.700 -0.104 0.000 2.519 111 S HA 0.631 5.101 4.470 0.000 0.000 0.309 111 S C -0.584 174.048 174.600 0.053 0.000 1.100 111 S CA -0.806 57.443 58.200 0.082 0.000 1.059 111 S CB 0.664 64.005 63.200 0.235 0.000 1.008 111 S HN 0.453 nan 8.310 nan 0.000 0.478 112 L N 2.300 123.568 121.223 0.074 0.000 2.371 112 L HA 0.769 5.109 4.340 0.000 0.000 0.262 112 L C -0.174 176.778 176.870 0.136 0.000 1.006 112 L CA -0.877 54.036 54.840 0.121 0.000 0.818 112 L CB 1.401 43.515 42.059 0.092 0.000 1.354 112 L HN 0.551 nan 8.230 nan 0.000 0.415 113 E N 0.000 120.322 120.200 0.204 0.000 2.725 113 E HA 0.000 4.350 4.350 0.000 0.000 0.291 113 E CA 0.000 56.441 56.400 0.069 0.000 0.976 113 E CB 0.000 29.723 29.700 0.038 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440