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 2vwe_1_B DATA FIRST_RESID 11 DATA SEQUENCE QRKVVSWIDV YTRATcQPRE VVVPLTVELM GTVAKQLVPS CVTVQRcGGC DATA SEQUENCE cPDDGLEcVP TGQHQVRMQI LMIRYPSSQL GEMSLEEHSQ cEcRPKKK 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 176.001 176.000 0.002 0.000 1.003 11 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 11 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 12 R N 0.202 120.703 120.500 0.003 0.000 2.604 12 R HA 0.685 5.027 4.340 0.002 0.000 0.281 12 R C -1.637 174.666 176.300 0.004 0.000 1.020 12 R CA -0.697 55.405 56.100 0.004 0.000 0.899 12 R CB 1.849 32.152 30.300 0.005 0.000 1.205 12 R HN 0.076 nan 8.270 nan 0.000 0.450 13 K N 2.162 122.565 120.400 0.005 0.000 2.468 13 K HA 0.386 4.708 4.320 0.002 0.000 0.252 13 K C -1.206 175.399 176.600 0.009 0.000 0.932 13 K CA -0.765 55.525 56.287 0.005 0.000 0.794 13 K CB 2.671 35.173 32.500 0.003 0.000 1.241 13 K HN 0.255 nan 8.250 nan 0.000 0.428 14 V N 2.891 122.812 119.914 0.012 0.000 2.347 14 V HA 0.215 4.337 4.120 0.002 0.000 0.280 14 V C 0.131 176.237 176.094 0.019 0.000 1.021 14 V CA -1.043 61.268 62.300 0.018 0.000 0.847 14 V CB 1.485 33.321 31.823 0.022 0.000 0.990 14 V HN 0.405 nan 8.190 nan 0.000 0.444 15 V N 4.629 124.556 119.914 0.022 0.000 2.470 15 V HA 0.158 4.280 4.120 0.002 0.000 0.276 15 V C 0.990 177.105 176.094 0.036 0.000 1.040 15 V CA 0.120 62.429 62.300 0.015 0.000 1.008 15 V CB 1.288 33.115 31.823 0.007 0.000 0.990 15 V HN 1.000 nan 8.190 nan 0.000 0.477 16 S N 4.829 120.542 115.700 0.022 0.000 2.560 16 S HA -0.029 4.442 4.470 0.002 0.000 0.284 16 S C 0.687 175.329 174.600 0.070 0.000 1.327 16 S CA -0.187 58.045 58.200 0.053 0.000 1.055 16 S CB 0.288 63.499 63.200 0.018 0.000 0.868 16 S HN 0.808 nan 8.310 nan 0.000 0.506 17 W N 4.791 126.073 121.300 -0.030 0.000 2.350 17 W HA -0.111 4.547 4.660 -0.003 0.000 0.289 17 W C 1.538 177.976 176.519 -0.136 0.000 1.215 17 W CA 1.278 58.622 57.345 -0.001 0.000 1.236 17 W CB -0.386 29.123 29.460 0.081 0.000 1.130 17 W HN 0.800 nan 8.180 nan 0.000 0.541 18 I N 0.363 120.748 120.570 -0.308 0.000 2.179 18 I HA -0.311 3.860 4.170 0.002 0.000 0.242 18 I C 1.971 177.553 176.117 -0.890 0.000 1.088 18 I CA 1.784 62.530 61.300 -0.924 0.000 1.357 18 I CB -0.614 37.161 38.000 -0.374 0.000 1.051 18 I HN -0.141 nan 8.210 nan 0.000 0.409 19 D N 0.366 120.513 120.400 -0.421 0.000 2.264 19 D HA -0.107 4.534 4.640 0.002 0.000 0.208 19 D C 2.298 178.430 176.300 -0.280 0.000 0.966 19 D CA 0.951 54.775 54.000 -0.292 0.000 0.864 19 D CB -0.060 40.650 40.800 -0.150 0.000 0.933 19 D HN 0.190 nan 8.370 nan 0.000 0.499 20 V N 1.089 120.824 119.914 -0.298 0.000 2.283 20 V HA -0.241 3.881 4.120 0.002 0.000 0.243 20 V C 2.316 178.275 176.094 -0.225 0.000 1.039 20 V CA 1.641 63.827 62.300 -0.191 0.000 1.016 20 V CB -0.756 31.031 31.823 -0.061 0.000 0.650 20 V HN 0.249 nan 8.190 nan 0.000 0.449 21 Y N 0.256 120.327 120.300 -0.381 0.000 2.457 21 Y HA 0.000 4.554 4.550 0.006 0.000 0.292 21 Y C 2.289 178.045 175.900 -0.240 0.000 1.125 21 Y CA 1.065 58.945 58.100 -0.366 0.000 1.254 21 Y CB -1.846 36.236 38.460 -0.630 0.000 1.012 21 Y HN 0.109 nan 8.280 nan 0.000 0.555 22 T N 0.825 115.185 114.554 -0.324 0.000 2.746 22 T HA -0.104 4.247 4.350 0.002 0.000 0.267 22 T C 1.739 176.399 174.700 -0.067 0.000 1.039 22 T CA 1.677 63.686 62.100 -0.152 0.000 1.142 22 T CB -0.095 68.620 68.868 -0.255 0.000 0.866 22 T HN 0.252 nan 8.240 nan 0.000 0.444 23 R N 0.809 121.256 120.500 -0.089 0.000 2.276 23 R HA 0.360 4.702 4.340 0.002 0.000 0.196 23 R C 2.232 178.517 176.300 -0.025 0.000 0.961 23 R CA 0.541 56.611 56.100 -0.050 0.000 1.024 23 R CB -0.640 29.628 30.300 -0.055 0.000 0.940 23 R HN 0.417 nan 8.270 nan 0.000 0.480 24 A N 0.508 123.317 122.820 -0.018 0.000 2.081 24 A HA 0.077 4.399 4.320 0.002 0.000 0.214 24 A C 0.809 178.402 177.584 0.015 0.000 1.158 24 A CA 0.345 52.385 52.037 0.004 0.000 0.724 24 A CB -0.089 18.919 19.000 0.014 0.000 0.826 24 A HN 0.123 nan 8.150 nan 0.000 0.463 25 T N -0.235 114.332 114.554 0.023 0.000 2.856 25 T HA 0.138 4.490 4.350 0.002 0.000 0.306 25 T C 0.383 175.092 174.700 0.014 0.000 1.062 25 T CA -0.075 62.037 62.100 0.020 0.000 1.083 25 T CB 0.559 69.445 68.868 0.029 0.000 0.984 25 T HN 0.341 nan 8.240 nan 0.000 0.542 26 c N 4.951 123.559 118.600 0.013 0.000 2.667 26 c HA 0.302 4.873 4.570 0.002 0.000 0.385 26 c C 0.382 174.484 174.090 0.020 0.000 1.299 26 c CA -0.181 56.158 56.329 0.017 0.000 1.554 26 c CB -2.527 39.994 42.510 0.019 0.000 2.275 26 c HN 0.871 nan 8.230 nan 0.000 0.588 27 Q N 5.644 125.456 119.800 0.020 0.000 2.565 27 Q HA 0.628 4.969 4.340 0.002 0.000 0.294 27 Q C -3.127 172.889 176.000 0.028 0.000 1.005 27 Q CA -2.109 53.709 55.803 0.024 0.000 0.771 27 Q CB 1.340 30.087 28.738 0.016 0.000 1.486 27 Q HN 0.269 nan 8.270 nan 0.000 0.422 28 P HA 0.109 nan 4.420 nan 0.000 0.271 28 P C -1.242 176.066 177.300 0.013 0.000 1.226 28 P CA 0.088 63.211 63.100 0.037 0.000 0.765 28 P CB 0.337 32.072 31.700 0.058 0.000 0.835 29 R N 0.997 121.493 120.500 -0.007 0.000 2.774 29 R HA 0.482 4.824 4.340 0.002 0.000 0.272 29 R C -0.857 175.427 176.300 -0.028 0.000 1.000 29 R CA -1.045 55.046 56.100 -0.015 0.000 0.906 29 R CB 1.374 31.664 30.300 -0.017 0.000 1.227 29 R HN 0.240 nan 8.270 nan 0.000 0.468 30 E N 1.831 122.018 120.200 -0.022 0.000 2.299 30 E HA 0.203 4.555 4.350 0.002 0.000 0.272 30 E C -1.061 175.519 176.600 -0.033 0.000 1.043 30 E CA -0.354 56.030 56.400 -0.026 0.000 0.895 30 E CB 0.976 30.666 29.700 -0.017 0.000 1.011 30 E HN 0.365 nan 8.360 nan 0.000 0.432 31 V N 5.536 125.424 119.914 -0.044 0.000 2.588 31 V HA 0.174 4.296 4.120 0.002 0.000 0.304 31 V C -0.188 175.882 176.094 -0.040 0.000 1.042 31 V CA -1.055 61.218 62.300 -0.046 0.000 0.877 31 V CB 1.721 33.504 31.823 -0.066 0.000 0.996 31 V HN 0.581 nan 8.190 nan 0.000 0.425 32 V N 3.133 123.028 119.914 -0.031 0.000 2.521 32 V HA 0.536 4.657 4.120 0.002 0.000 0.286 32 V C -0.103 175.974 176.094 -0.027 0.000 1.034 32 V CA -0.261 62.024 62.300 -0.026 0.000 1.045 32 V CB 0.933 32.745 31.823 -0.019 0.000 0.974 32 V HN 0.522 nan 8.190 nan 0.000 0.480 33 V N 6.857 126.755 119.914 -0.026 0.000 2.350 33 V HA 0.403 4.524 4.120 0.002 0.000 0.285 33 V C -2.311 173.772 176.094 -0.017 0.000 1.014 33 V CA -1.720 60.566 62.300 -0.024 0.000 0.831 33 V CB 1.571 33.377 31.823 -0.030 0.000 1.000 33 V HN 0.826 nan 8.190 nan 0.000 0.433 34 P HA 0.249 nan 4.420 nan 0.000 0.271 34 P C -0.576 176.719 177.300 -0.008 0.000 1.226 34 P CA -0.077 63.018 63.100 -0.009 0.000 0.765 34 P CB 0.469 32.165 31.700 -0.007 0.000 0.835 35 L N 3.754 124.974 121.223 -0.006 0.000 2.278 35 L HA 0.363 4.704 4.340 0.002 0.000 0.287 35 L C 1.065 177.934 176.870 -0.002 0.000 1.072 35 L CA -0.068 54.769 54.840 -0.005 0.000 0.819 35 L CB 0.252 42.309 42.059 -0.005 0.000 1.176 35 L HN 0.412 nan 8.230 nan 0.000 0.435 36 T N -1.498 113.056 114.554 -0.001 0.000 2.942 36 T HA 0.345 4.697 4.350 0.002 0.000 0.289 36 T C 1.085 175.786 174.700 0.003 0.000 1.044 36 T CA -0.576 61.525 62.100 0.002 0.000 1.023 36 T CB 1.864 70.732 68.868 0.001 0.000 1.123 36 T HN 0.289 nan 8.240 nan 0.000 0.512 37 V N -1.293 118.624 119.914 0.005 0.000 2.970 37 V HA 0.023 4.145 4.120 0.002 0.000 0.260 37 V C 1.804 177.901 176.094 0.005 0.000 1.100 37 V CA 1.166 63.469 62.300 0.006 0.000 1.122 37 V CB -1.229 30.598 31.823 0.007 0.000 0.721 37 V HN 0.907 nan 8.190 nan 0.000 0.483 38 E N 0.272 120.474 120.200 0.004 0.000 2.102 38 E HA 0.044 4.396 4.350 0.002 0.000 0.190 38 E C 1.958 178.560 176.600 0.003 0.000 0.971 38 E CA 0.991 57.393 56.400 0.003 0.000 0.821 38 E CB -0.060 29.642 29.700 0.003 0.000 0.777 38 E HN 0.516 nan 8.360 nan 0.000 0.460 39 L N 0.647 121.871 121.223 0.002 0.000 2.131 39 L HA 0.012 4.353 4.340 0.002 0.000 0.206 39 L C 1.941 178.812 176.870 0.001 0.000 1.087 39 L CA 1.543 56.384 54.840 0.001 0.000 0.767 39 L CB 0.127 42.186 42.059 -0.000 0.000 0.917 39 L HN 0.151 nan 8.230 nan 0.000 0.441 40 M N -3.139 116.461 119.600 0.001 0.000 2.327 40 M HA 0.581 5.063 4.480 0.002 0.000 0.365 40 M C 0.534 176.836 176.300 0.002 0.000 0.992 40 M CA 0.165 55.465 55.300 0.001 0.000 0.985 40 M CB 0.535 33.134 32.600 -0.001 0.000 1.673 40 M HN 0.048 nan 8.290 nan 0.000 0.586 41 G N 1.644 110.446 108.800 0.003 0.000 2.698 41 G HA2 -0.122 3.840 3.960 0.002 0.000 0.225 41 G HA3 -0.122 3.840 3.960 0.002 0.000 0.225 41 G C -0.516 174.388 174.900 0.007 0.000 1.345 41 G CA -0.334 44.769 45.100 0.005 0.000 0.871 41 G HN 0.886 nan 8.290 nan 0.000 0.540 42 T N -2.626 111.933 114.554 0.008 0.000 2.809 42 T HA 0.703 5.054 4.350 0.002 0.000 0.284 42 T C 0.618 175.326 174.700 0.013 0.000 0.992 42 T CA 0.163 62.270 62.100 0.012 0.000 0.957 42 T CB 1.851 70.727 68.868 0.013 0.000 0.942 42 T HN 1.421 nan 8.240 nan 0.000 0.439 43 V N 1.076 120.999 119.914 0.015 0.000 3.473 43 V HA 0.647 4.769 4.120 0.002 0.000 0.253 43 V C 1.044 177.153 176.094 0.025 0.000 1.340 43 V CA 0.518 62.828 62.300 0.016 0.000 1.103 43 V CB -0.138 31.692 31.823 0.011 0.000 0.881 43 V HN 1.177 nan 8.190 nan 0.000 0.451 44 A N -0.429 122.409 122.820 0.029 0.000 2.524 44 A HA 0.624 4.945 4.320 0.002 0.000 0.289 44 A C 0.513 178.130 177.584 0.055 0.000 1.248 44 A CA -0.341 51.724 52.037 0.047 0.000 0.712 44 A CB 1.119 20.138 19.000 0.032 0.000 1.312 44 A HN -0.039 nan 8.150 nan 0.000 0.441 45 K N -0.655 119.799 120.400 0.089 0.000 2.057 45 K HA -0.012 4.310 4.320 0.002 0.000 0.206 45 K C 0.556 177.190 176.600 0.057 0.000 1.050 45 K CA 1.404 57.744 56.287 0.088 0.000 0.935 45 K CB 0.115 32.710 32.500 0.158 0.000 0.715 45 K HN 0.588 nan 8.250 nan 0.000 0.439 46 Q N 0.057 119.885 119.800 0.046 0.000 2.386 46 Q HA 0.342 4.684 4.340 0.002 0.000 0.274 46 Q C -1.800 174.205 176.000 0.008 0.000 1.011 46 Q CA -0.432 55.386 55.803 0.024 0.000 0.867 46 Q CB 1.635 30.387 28.738 0.025 0.000 1.409 46 Q HN 0.016 nan 8.270 nan 0.000 0.395 47 L N 1.953 123.177 121.223 0.003 0.000 2.334 47 L HA 0.757 5.099 4.340 0.002 0.000 0.272 47 L C -0.630 176.235 176.870 -0.008 0.000 1.020 47 L CA -1.176 53.661 54.840 -0.005 0.000 0.812 47 L CB 1.890 43.947 42.059 -0.004 0.000 1.264 47 L HN 0.348 nan 8.230 nan 0.000 0.439 48 V N 2.327 122.233 119.914 -0.013 0.000 2.531 48 V HA 0.371 4.492 4.120 0.002 0.000 0.301 48 V C -2.095 173.992 176.094 -0.013 0.000 1.034 48 V CA -1.473 60.819 62.300 -0.013 0.000 0.865 48 V CB 2.199 34.012 31.823 -0.017 0.000 0.995 48 V HN 0.631 nan 8.190 nan 0.000 0.424 49 P HA 0.121 nan 4.420 nan 0.000 0.272 49 P C 0.650 177.945 177.300 -0.008 0.000 1.223 49 P CA -0.141 62.953 63.100 -0.009 0.000 0.784 49 P CB 0.914 32.609 31.700 -0.009 0.000 0.923 50 S N -0.112 115.584 115.700 -0.006 0.000 2.607 50 S HA 0.072 4.544 4.470 0.002 0.000 0.224 50 S C 0.873 175.470 174.600 -0.006 0.000 0.969 50 S CA -0.136 58.061 58.200 -0.005 0.000 0.927 50 S CB -1.368 61.831 63.200 -0.002 0.000 0.772 50 S HN 0.719 nan 8.310 nan 0.000 0.533 51 C N -0.299 118.996 119.300 -0.008 0.000 3.173 51 C HA 0.932 5.393 4.460 0.002 0.000 0.310 51 C C -0.522 174.461 174.990 -0.012 0.000 1.306 51 C CA -0.597 58.415 59.018 -0.010 0.000 1.426 51 C CB 1.202 28.936 27.740 -0.010 0.000 1.800 51 C HN 0.538 nan 8.230 nan 0.000 0.470 52 V N -0.556 119.349 119.914 -0.015 0.000 3.141 52 V HA 0.971 5.092 4.120 0.002 0.000 0.312 52 V C -0.188 175.894 176.094 -0.021 0.000 1.157 52 V CA -0.178 62.112 62.300 -0.017 0.000 1.041 52 V CB 1.461 33.273 31.823 -0.017 0.000 1.071 52 V HN 1.330 nan 8.190 nan 0.000 0.441 53 T N 0.226 114.767 114.554 -0.021 0.000 2.792 53 T HA 0.835 5.186 4.350 0.002 0.000 0.280 53 T C -0.432 174.251 174.700 -0.029 0.000 0.990 53 T CA -0.408 61.677 62.100 -0.025 0.000 0.960 53 T CB 0.967 69.824 68.868 -0.019 0.000 0.939 53 T HN 1.858 nan 8.240 nan 0.000 0.439 54 V N 0.281 120.172 119.914 -0.039 0.000 3.007 54 V HA 0.604 4.725 4.120 0.002 0.000 0.311 54 V C -0.668 175.393 176.094 -0.054 0.000 1.120 54 V CA -1.311 60.962 62.300 -0.046 0.000 0.980 54 V CB 2.060 33.849 31.823 -0.058 0.000 1.033 54 V HN 0.783 nan 8.190 nan 0.000 0.429 55 Q N 3.363 123.141 119.800 -0.036 0.000 2.286 55 Q HA 0.453 4.794 4.340 0.002 0.000 0.265 55 Q C -0.564 175.393 176.000 -0.072 0.000 1.080 55 Q CA 0.195 55.983 55.803 -0.025 0.000 0.906 55 Q CB 0.775 29.530 28.738 0.029 0.000 1.227 55 Q HN 0.590 nan 8.270 nan 0.000 0.409 56 R N 0.991 121.405 120.500 -0.143 0.000 2.854 56 R HA 0.415 4.757 4.340 0.002 0.000 0.271 56 R C -0.657 175.533 176.300 -0.184 0.000 0.996 56 R CA -0.760 55.127 56.100 -0.356 0.000 0.961 56 R CB 1.351 31.416 30.300 -0.391 0.000 1.182 56 R HN 0.547 nan 8.270 nan 0.000 0.479 57 c N 2.074 120.579 118.600 -0.159 0.000 2.492 57 c HA 0.485 5.057 4.570 0.002 0.000 0.362 57 c C 1.047 175.134 174.090 -0.005 0.000 1.207 57 c CA -0.150 56.207 56.329 0.046 0.000 1.626 57 c CB -0.897 41.748 42.510 0.225 0.000 2.239 57 c HN 0.745 nan 8.230 nan 0.000 0.547 58 G N 1.673 110.468 108.800 -0.009 0.000 2.714 58 G HA2 0.837 4.798 3.960 0.002 0.000 0.292 58 G HA3 0.837 4.798 3.960 0.002 0.000 0.292 58 G C -0.165 174.737 174.900 0.003 0.000 1.308 58 G CA 0.259 45.353 45.100 -0.009 0.000 0.964 58 G HN 1.350 nan 8.290 nan 0.000 0.484 59 G N -1.889 106.913 108.800 0.004 0.000 2.428 59 G HA2 0.394 4.356 3.960 0.002 0.000 0.202 59 G HA3 0.394 4.356 3.960 0.002 0.000 0.202 59 G C -0.133 174.775 174.900 0.013 0.000 1.247 59 G CA 0.237 45.343 45.100 0.009 0.000 1.020 59 G HN 2.395 nan 8.290 nan 0.000 0.529 60 C N -2.213 117.096 119.300 0.016 0.000 2.985 60 C HA 0.770 5.231 4.460 0.002 0.000 0.314 60 C C 0.588 175.587 174.990 0.014 0.000 1.215 60 C CA -0.675 58.354 59.018 0.017 0.000 1.414 60 C CB 0.754 28.507 27.740 0.022 0.000 1.842 60 C HN 1.319 nan 8.230 nan 0.000 0.477 61 c N 3.035 121.643 118.600 0.013 0.000 2.539 61 c HA 0.465 5.036 4.570 0.002 0.000 0.392 61 c C -0.308 173.786 174.090 0.006 0.000 1.269 61 c CA -0.179 56.153 56.329 0.006 0.000 2.250 61 c CB 0.260 42.774 42.510 0.006 0.000 2.584 61 c HN 0.851 nan 8.230 nan 0.000 0.589 62 P HA -0.096 nan 4.420 nan 0.000 0.215 62 P C -0.049 177.258 177.300 0.012 0.000 1.157 62 P CA 1.376 64.473 63.100 -0.004 0.000 0.868 62 P CB 0.028 31.709 31.700 -0.032 0.000 0.788 63 D N -0.442 119.962 120.400 0.006 0.000 2.198 63 D HA 0.118 4.759 4.640 0.002 0.000 0.245 63 D C -0.703 175.604 176.300 0.011 0.000 1.079 63 D CA -0.645 53.361 54.000 0.009 0.000 0.854 63 D CB 0.172 40.975 40.800 0.005 0.000 1.148 63 D HN -0.193 nan 8.370 nan 0.000 0.456 64 D N 2.085 122.493 120.400 0.013 0.000 2.358 64 D HA 0.441 5.082 4.640 0.002 0.000 0.258 64 D C 0.956 177.262 176.300 0.010 0.000 1.223 64 D CA 0.912 54.920 54.000 0.013 0.000 0.886 64 D CB 0.392 41.201 40.800 0.014 0.000 1.120 64 D HN 0.573 nan 8.370 nan 0.000 0.482 65 G N 2.661 111.466 108.800 0.009 0.000 2.273 65 G HA2 -0.111 3.851 3.960 0.002 0.000 0.162 65 G HA3 -0.111 3.851 3.960 0.002 0.000 0.162 65 G C -0.468 174.436 174.900 0.007 0.000 1.006 65 G CA -0.445 44.660 45.100 0.007 0.000 0.704 65 G HN 0.446 nan 8.290 nan 0.000 0.487 66 L N 2.141 123.369 121.223 0.008 0.000 2.349 66 L HA 0.559 4.901 4.340 0.002 0.000 0.278 66 L C 0.267 177.143 176.870 0.010 0.000 0.996 66 L CA -0.913 53.931 54.840 0.008 0.000 0.825 66 L CB 1.757 43.820 42.059 0.005 0.000 1.243 66 L HN 0.402 nan 8.230 nan 0.000 0.412 67 E N 1.339 121.546 120.200 0.011 0.000 2.277 67 E HA 0.293 4.644 4.350 0.002 0.000 0.274 67 E C -0.739 175.872 176.600 0.017 0.000 1.022 67 E CA -0.788 55.620 56.400 0.014 0.000 0.853 67 E CB 1.743 31.452 29.700 0.014 0.000 1.086 67 E HN 0.510 nan 8.360 nan 0.000 0.397 68 c N 4.209 122.822 118.600 0.022 0.000 2.192 68 c HA 0.454 5.026 4.570 0.002 0.000 0.337 68 c C -0.146 173.969 174.090 0.041 0.000 1.103 68 c CA -0.272 56.075 56.329 0.029 0.000 1.581 68 c CB -1.781 40.746 42.510 0.028 0.000 2.070 68 c HN 0.505 nan 8.230 nan 0.000 0.485 69 V N 4.931 124.867 119.914 0.038 0.000 2.735 69 V HA 0.764 4.886 4.120 0.002 0.000 0.310 69 V C -2.497 173.617 176.094 0.033 0.000 1.061 69 V CA -2.216 60.108 62.300 0.040 0.000 0.913 69 V CB 1.724 33.559 31.823 0.020 0.000 1.005 69 V HN 0.647 nan 8.190 nan 0.000 0.428 70 P HA 0.219 nan 4.420 nan 0.000 0.271 70 P C 0.583 177.847 177.300 -0.060 0.000 1.216 70 P CA 0.266 63.337 63.100 -0.047 0.000 0.776 70 P CB 1.366 32.882 31.700 -0.307 0.000 0.881 71 T N 0.297 114.828 114.554 -0.039 0.000 2.925 71 T HA 0.233 4.584 4.350 0.002 0.000 0.245 71 T C 1.010 175.684 174.700 -0.043 0.000 1.025 71 T CA 0.514 62.595 62.100 -0.031 0.000 1.149 71 T CB -0.641 68.220 68.868 -0.013 0.000 0.866 71 T HN 0.514 nan 8.240 nan 0.000 0.437 72 G N 1.685 110.462 108.800 -0.039 0.000 2.524 72 G HA2 0.615 4.577 3.960 0.002 0.000 0.310 72 G HA3 0.615 4.577 3.960 0.002 0.000 0.310 72 G C -1.622 173.261 174.900 -0.029 0.000 1.279 72 G CA -0.876 44.206 45.100 -0.030 0.000 0.974 72 G HN 0.560 nan 8.290 nan 0.000 0.484 73 Q N 0.724 120.517 119.800 -0.011 0.000 2.377 73 Q HA 0.379 4.721 4.340 0.002 0.000 0.279 73 Q C -1.863 174.215 176.000 0.130 0.000 1.049 73 Q CA -0.972 54.850 55.803 0.032 0.000 0.825 73 Q CB 2.463 31.120 28.738 -0.136 0.000 1.401 73 Q HN 0.836 nan 8.270 nan 0.000 0.404 74 H N 0.171 119.243 119.070 0.004 0.000 2.759 74 H HA 0.415 4.972 4.556 0.002 0.000 0.354 74 H C -1.230 174.111 175.328 0.022 0.000 1.074 74 H CA -0.651 55.402 56.048 0.009 0.000 1.226 74 H CB 1.482 31.249 29.762 0.008 0.000 1.648 74 H HN 0.668 nan 8.280 nan 0.000 0.529 75 Q N 2.759 122.519 119.800 -0.065 0.000 2.293 75 Q HA 0.365 4.706 4.340 0.002 0.000 0.263 75 Q C 0.325 176.256 176.000 -0.115 0.000 1.002 75 Q CA -0.637 55.105 55.803 -0.101 0.000 0.910 75 Q CB 1.781 30.502 28.738 -0.030 0.000 1.185 75 Q HN 0.552 nan 8.270 nan 0.000 0.401 76 V N 0.675 120.494 119.914 -0.158 0.000 2.630 76 V HA 0.644 4.766 4.120 0.002 0.000 0.305 76 V C -0.305 175.764 176.094 -0.043 0.000 1.046 76 V CA -1.148 61.096 62.300 -0.092 0.000 0.934 76 V CB 1.576 33.328 31.823 -0.118 0.000 1.003 76 V HN 0.790 nan 8.190 nan 0.000 0.451 77 R N 3.918 124.409 120.500 -0.015 0.000 2.393 77 R HA 0.801 5.143 4.340 0.002 0.000 0.310 77 R C -1.049 175.247 176.300 -0.007 0.000 0.968 77 R CA -0.765 55.330 56.100 -0.009 0.000 0.867 77 R CB 1.690 31.990 30.300 -0.001 0.000 1.124 77 R HN 0.768 nan 8.270 nan 0.000 0.450 78 M N 1.981 121.575 119.600 -0.009 0.000 2.535 78 M HA 0.248 4.729 4.480 0.002 0.000 0.314 78 M C -0.465 175.832 176.300 -0.006 0.000 1.153 78 M CA -0.838 54.458 55.300 -0.007 0.000 0.924 78 M CB 2.793 35.386 32.600 -0.011 0.000 1.710 78 M HN 0.587 nan 8.290 nan 0.000 0.451 79 Q N 2.423 122.220 119.800 -0.005 0.000 2.293 79 Q HA 0.457 4.799 4.340 0.002 0.000 0.263 79 Q C -1.638 174.357 176.000 -0.007 0.000 1.002 79 Q CA -0.071 55.729 55.803 -0.005 0.000 0.910 79 Q CB 0.801 29.537 28.738 -0.004 0.000 1.185 79 Q HN 0.553 nan 8.270 nan 0.000 0.401 80 I N 4.088 124.653 120.570 -0.008 0.000 2.569 80 I HA 0.266 4.438 4.170 0.002 0.000 0.296 80 I C -1.515 174.595 176.117 -0.011 0.000 1.028 80 I CA -0.991 60.304 61.300 -0.009 0.000 1.082 80 I CB 1.769 39.764 38.000 -0.008 0.000 1.264 80 I HN 0.602 nan 8.210 nan 0.000 0.429 81 L N 7.998 129.212 121.223 -0.014 0.000 2.325 81 L HA 0.454 4.795 4.340 0.002 0.000 0.284 81 L C -0.807 176.051 176.870 -0.021 0.000 1.089 81 L CA 0.411 55.240 54.840 -0.019 0.000 0.836 81 L CB 0.126 42.171 42.059 -0.022 0.000 1.184 81 L HN 0.524 nan 8.230 nan 0.000 0.444 82 M N 6.987 126.575 119.600 -0.021 0.000 2.069 82 M HA 0.326 4.808 4.480 0.002 0.000 0.349 82 M C -0.367 175.912 176.300 -0.035 0.000 1.194 82 M CA -0.179 55.110 55.300 -0.019 0.000 1.081 82 M CB 0.708 33.302 32.600 -0.010 0.000 1.500 82 M HN 0.462 nan 8.290 nan 0.000 0.438 83 I N 4.023 124.565 120.570 -0.046 0.000 2.357 83 I HA 0.153 4.325 4.170 0.002 0.000 0.300 83 I C 0.466 176.525 176.117 -0.097 0.000 1.159 83 I CA 0.198 61.440 61.300 -0.096 0.000 1.339 83 I CB -0.303 37.631 38.000 -0.109 0.000 1.458 83 I HN 0.615 nan 8.210 nan 0.000 0.577 84 R N 3.656 124.102 120.500 -0.090 0.000 2.532 84 R HA 0.314 4.655 4.340 0.002 0.000 0.295 84 R C 0.122 176.377 176.300 -0.074 0.000 0.968 84 R CA -0.506 55.581 56.100 -0.022 0.000 0.916 84 R CB 1.269 31.578 30.300 0.015 0.000 1.124 84 R HN 0.359 nan 8.270 nan 0.000 0.463 85 Y N 2.460 122.759 120.300 -0.001 0.000 2.286 85 Y HA 0.009 4.561 4.550 0.003 0.000 0.293 85 Y C -0.570 175.330 175.900 -0.001 0.000 1.124 85 Y CA 0.964 59.063 58.100 -0.001 0.000 1.178 85 Y CB -0.725 37.734 38.460 -0.001 0.000 1.010 85 Y HN 0.671 nan 8.280 nan 0.000 0.536 86 P HA -0.101 nan 4.420 nan 0.000 0.214 86 P C -0.063 177.258 177.300 0.035 0.000 1.163 86 P CA 1.479 64.621 63.100 0.072 0.000 0.883 86 P CB 0.209 31.941 31.700 0.053 0.000 0.788 87 S N -1.584 114.125 115.700 0.015 0.000 2.605 87 S HA 0.352 4.823 4.470 0.002 0.000 0.279 87 S C -0.776 173.806 174.600 -0.029 0.000 1.166 87 S CA -0.608 57.586 58.200 -0.010 0.000 0.975 87 S CB 0.655 63.853 63.200 -0.003 0.000 1.111 87 S HN 0.009 nan 8.310 nan 0.000 0.465 88 S N 3.283 118.949 115.700 -0.057 0.000 2.531 88 S HA 0.450 4.921 4.470 0.002 0.000 0.279 88 S C -0.314 174.261 174.600 -0.042 0.000 1.305 88 S CA -0.116 58.043 58.200 -0.068 0.000 1.058 88 S CB 0.077 63.217 63.200 -0.100 0.000 0.899 88 S HN 0.727 nan 8.310 nan 0.000 0.493 89 Q N 3.375 123.155 119.800 -0.033 0.000 2.421 89 Q HA 0.615 4.957 4.340 0.002 0.000 0.280 89 Q C -1.446 174.542 176.000 -0.020 0.000 1.085 89 Q CA -1.145 54.644 55.803 -0.022 0.000 0.807 89 Q CB 1.274 30.004 28.738 -0.014 0.000 1.405 89 Q HN 0.504 nan 8.270 nan 0.000 0.419 90 L N 2.366 123.579 121.223 -0.016 0.000 2.302 90 L HA 0.614 4.955 4.340 0.002 0.000 0.285 90 L C -0.157 176.707 176.870 -0.010 0.000 1.090 90 L CA 0.378 55.210 54.840 -0.014 0.000 0.866 90 L CB 0.464 42.515 42.059 -0.013 0.000 1.244 90 L HN 0.858 nan 8.230 nan 0.000 0.435 91 G N 3.411 112.205 108.800 -0.009 0.000 2.702 91 G HA2 0.399 4.360 3.960 0.002 0.000 0.254 91 G HA3 0.399 4.360 3.960 0.002 0.000 0.254 91 G C -1.111 173.787 174.900 -0.005 0.000 1.380 91 G CA -0.456 44.640 45.100 -0.006 0.000 1.042 91 G HN 0.523 nan 8.290 nan 0.000 0.557 92 E N -0.894 119.304 120.200 -0.003 0.000 2.238 92 E HA 0.563 4.914 4.350 0.002 0.000 0.267 92 E C -0.462 176.136 176.600 -0.003 0.000 0.887 92 E CA -0.645 55.754 56.400 -0.003 0.000 0.769 92 E CB 1.756 31.455 29.700 -0.001 0.000 1.187 92 E HN 0.576 nan 8.360 nan 0.000 0.416 93 M N 0.494 120.092 119.600 -0.005 0.000 2.667 93 M HA 0.652 5.134 4.480 0.002 0.000 0.286 93 M C -1.283 175.013 176.300 -0.008 0.000 1.270 93 M CA -0.806 54.491 55.300 -0.005 0.000 0.826 93 M CB 2.222 34.819 32.600 -0.006 0.000 1.743 93 M HN 0.339 nan 8.290 nan 0.000 0.460 94 S N 0.855 116.550 115.700 -0.009 0.000 2.547 94 S HA 0.874 5.345 4.470 0.002 0.000 0.281 94 S C -1.378 173.212 174.600 -0.017 0.000 1.118 94 S CA -0.708 57.484 58.200 -0.014 0.000 0.947 94 S CB 1.946 65.140 63.200 -0.010 0.000 1.053 94 S HN 0.727 nan 8.310 nan 0.000 0.482 95 L N 1.282 122.489 121.223 -0.027 0.000 2.393 95 L HA 0.565 4.906 4.340 0.002 0.000 0.260 95 L C -0.304 176.543 176.870 -0.039 0.000 1.002 95 L CA -0.428 54.396 54.840 -0.027 0.000 0.818 95 L CB 2.138 44.181 42.059 -0.027 0.000 1.369 95 L HN 0.922 nan 8.230 nan 0.000 0.412 96 E N 2.077 122.267 120.200 -0.017 0.000 2.257 96 E HA 0.154 4.505 4.350 0.002 0.000 0.278 96 E C -0.941 175.670 176.600 0.017 0.000 1.049 96 E CA -0.029 56.368 56.400 -0.005 0.000 0.876 96 E CB 0.710 30.430 29.700 0.033 0.000 1.035 96 E HN 0.470 nan 8.360 nan 0.000 0.419 97 E N 3.605 123.776 120.200 -0.049 0.000 2.212 97 E HA 0.203 4.554 4.350 0.002 0.000 0.268 97 E C -0.978 175.694 176.600 0.121 0.000 0.902 97 E CA -0.661 55.721 56.400 -0.030 0.000 0.779 97 E CB 0.995 30.559 29.700 -0.226 0.000 1.172 97 E HN 0.611 nan 8.360 nan 0.000 0.409 98 H N 1.504 120.563 119.070 -0.018 0.000 2.511 98 H HA 0.171 4.728 4.556 0.002 0.000 0.346 98 H C 0.244 175.636 175.328 0.106 0.000 1.128 98 H CA -0.604 55.469 56.048 0.041 0.000 1.342 98 H CB 1.819 31.595 29.762 0.023 0.000 1.470 98 H HN 0.445 nan 8.280 nan 0.000 0.546 99 S N 1.202 117.028 115.700 0.211 0.000 2.517 99 S HA -0.004 4.468 4.470 0.002 0.000 0.228 99 S C 0.433 175.089 174.600 0.093 0.000 1.060 99 S CA 0.203 58.498 58.200 0.159 0.000 0.937 99 S CB 0.670 63.931 63.200 0.101 0.000 0.840 99 S HN 0.607 nan 8.310 nan 0.000 0.546 100 Q N -0.563 119.277 119.800 0.067 0.000 2.377 100 Q HA 0.515 4.857 4.340 0.002 0.000 0.279 100 Q C -1.994 174.032 176.000 0.044 0.000 1.049 100 Q CA -0.647 55.185 55.803 0.047 0.000 0.825 100 Q CB 1.988 30.740 28.738 0.023 0.000 1.401 100 Q HN 0.438 nan 8.270 nan 0.000 0.404 101 c N 1.109 119.736 118.600 0.045 0.000 2.667 101 c HA 0.769 5.340 4.570 0.002 0.000 0.323 101 c C -0.562 173.543 174.090 0.025 0.000 1.214 101 c CA -0.682 55.673 56.329 0.044 0.000 1.721 101 c CB 1.550 44.099 42.510 0.065 0.000 2.275 101 c HN 0.859 nan 8.230 nan 0.000 0.491 102 E N -0.737 119.475 120.200 0.020 0.000 2.383 102 E HA 0.361 4.713 4.350 0.002 0.000 0.275 102 E C -1.603 175.004 176.600 0.013 0.000 0.918 102 E CA -0.496 55.912 56.400 0.013 0.000 0.764 102 E CB 1.868 31.572 29.700 0.006 0.000 1.252 102 E HN 0.662 nan 8.360 nan 0.000 0.449 103 c N 2.541 121.146 118.600 0.008 0.000 2.192 103 c HA 0.327 4.898 4.570 0.002 0.000 0.337 103 c C 0.157 174.250 174.090 0.005 0.000 1.103 103 c CA -0.389 55.944 56.329 0.007 0.000 1.581 103 c CB -1.414 41.099 42.510 0.004 0.000 2.070 103 c HN 0.363 nan 8.230 nan 0.000 0.485 104 R N 3.478 123.982 120.500 0.006 0.000 2.474 104 R HA 0.397 4.739 4.340 0.002 0.000 0.295 104 R C -2.713 173.590 176.300 0.005 0.000 0.980 104 R CA -1.619 54.484 56.100 0.005 0.000 0.934 104 R CB 0.829 31.131 30.300 0.004 0.000 1.101 104 R HN 0.338 nan 8.270 nan 0.000 0.469 105 P HA -0.043 nan 4.420 nan 0.000 0.267 105 P C -0.948 176.355 177.300 0.005 0.000 1.205 105 P CA -0.083 63.019 63.100 0.004 0.000 0.765 105 P CB 0.381 32.083 31.700 0.003 0.000 0.828 106 K N 1.450 121.853 120.400 0.006 0.000 2.402 106 K HA 0.318 4.639 4.320 0.002 0.000 0.285 106 K C 1.118 177.721 176.600 0.005 0.000 1.054 106 K CA -0.445 55.845 56.287 0.006 0.000 1.001 106 K CB 0.222 32.726 32.500 0.008 0.000 0.946 106 K HN 0.207 nan 8.250 nan 0.000 0.473 107 K N 2.274 122.677 120.400 0.005 0.000 2.155 107 K HA -0.007 4.314 4.320 0.002 0.000 0.203 107 K C 1.095 177.697 176.600 0.004 0.000 1.052 107 K CA 1.939 58.228 56.287 0.004 0.000 0.948 107 K CB -0.621 31.881 32.500 0.003 0.000 0.728 107 K HN 0.970 nan 8.250 nan 0.000 0.448 108 K N 0.000 120.403 120.400 0.004 0.000 2.780 108 K HA 0.000 4.321 4.320 0.002 0.000 0.191 108 K CA 0.000 nan 56.287 nan 0.000 0.838 108 K CB 0.000 nan 32.500 nan 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543