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 2fiu_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKGYWIAQVD VRDSERYKDY VSTAKPAFER FGANFLARGG SVTELEGTAR DATA SEQUENCE ARNVVIEFPS VQHAIDCYNS PEYQAAAKIR QEVADAEXXI VEGIG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.014 0.000 1.274 2 A CA 0.000 52.061 52.037 0.041 0.000 0.836 2 A CB 0.000 19.034 19.000 0.056 0.000 0.831 3 K N 0.440 120.828 120.400 -0.020 0.000 2.276 3 K HA 0.435 4.755 4.320 -0.000 0.000 0.259 3 K C 0.621 177.104 176.600 -0.195 0.000 1.001 3 K CA 0.487 56.672 56.287 -0.170 0.000 0.927 3 K CB 0.686 32.956 32.500 -0.383 0.000 0.969 3 K HN 1.042 nan 8.250 nan 0.000 0.490 4 G N 1.504 110.186 108.800 -0.197 0.000 2.335 4 G HA2 0.409 4.369 3.960 -0.000 0.000 0.316 4 G HA3 0.409 4.369 3.960 -0.000 0.000 0.316 4 G C -1.215 173.565 174.900 -0.199 0.000 1.129 4 G CA -0.425 44.617 45.100 -0.096 0.000 0.899 4 G HN 0.344 nan 8.290 nan 0.000 0.448 5 Y N 2.195 122.592 120.300 0.161 0.000 2.504 5 Y HA 0.236 4.786 4.550 0.000 0.000 0.339 5 Y C 0.070 176.108 175.900 0.231 0.000 0.974 5 Y CA -1.186 57.018 58.100 0.174 0.000 1.232 5 Y CB 0.947 39.461 38.460 0.090 0.000 1.108 5 Y HN 0.574 nan 8.280 nan 0.000 0.509 6 W N 6.967 128.393 121.300 0.209 0.000 2.356 6 W HA 0.454 5.114 4.660 -0.001 0.000 0.311 6 W C -1.524 175.065 176.519 0.117 0.000 1.328 6 W CA -1.152 56.287 57.345 0.157 0.000 1.251 6 W CB 0.247 29.890 29.460 0.305 0.000 1.280 6 W HN 0.451 nan 8.180 nan 0.000 0.524 7 I N 6.507 127.241 120.570 0.273 0.000 2.410 7 I HA 0.399 4.568 4.170 -0.000 0.000 0.286 7 I C -0.088 176.127 176.117 0.164 0.000 1.009 7 I CA -0.669 60.767 61.300 0.227 0.000 1.111 7 I CB 1.332 39.406 38.000 0.124 0.000 1.262 7 I HN 0.437 nan 8.210 nan 0.000 0.443 8 A N 6.182 129.170 122.820 0.281 0.000 2.331 8 A HA 0.773 5.093 4.320 -0.000 0.000 0.320 8 A C -0.840 176.862 177.584 0.196 0.000 1.138 8 A CA -0.537 51.653 52.037 0.255 0.000 0.790 8 A CB 1.067 20.351 19.000 0.475 0.000 1.206 8 A HN 0.707 nan 8.150 nan 0.000 0.470 9 Q N 1.015 120.895 119.800 0.134 0.000 2.331 9 Q HA 0.631 4.971 4.340 -0.000 0.000 0.267 9 Q C -1.270 174.785 176.000 0.091 0.000 1.006 9 Q CA -0.676 55.187 55.803 0.099 0.000 0.818 9 Q CB 2.670 31.444 28.738 0.060 0.000 1.276 9 Q HN 0.459 nan 8.270 nan 0.000 0.450 10 V N 1.912 121.872 119.914 0.077 0.000 2.686 10 V HA 0.347 4.467 4.120 -0.000 0.000 0.306 10 V C -1.074 175.006 176.094 -0.023 0.000 1.065 10 V CA -0.901 61.425 62.300 0.044 0.000 0.894 10 V CB 2.294 34.169 31.823 0.086 0.000 1.004 10 V HN 0.738 nan 8.190 nan 0.000 0.424 11 D N 2.963 123.338 120.400 -0.042 0.000 2.381 11 D HA 0.429 5.069 4.640 -0.000 0.000 0.235 11 D C -0.444 175.785 176.300 -0.119 0.000 1.068 11 D CA -0.146 53.813 54.000 -0.069 0.000 0.832 11 D CB 2.454 43.233 40.800 -0.035 0.000 1.101 11 D HN 0.266 nan 8.370 nan 0.000 0.515 12 V N 3.850 123.649 119.914 -0.192 0.000 2.461 12 V HA 0.194 4.314 4.120 -0.000 0.000 0.275 12 V C 1.711 177.744 176.094 -0.102 0.000 1.047 12 V CA -0.192 61.960 62.300 -0.247 0.000 0.955 12 V CB 1.533 33.113 31.823 -0.405 0.000 0.988 12 V HN 0.424 nan 8.190 nan 0.000 0.471 13 R N 1.790 122.260 120.500 -0.049 0.000 2.075 13 R HA 0.080 4.420 4.340 -0.000 0.000 0.220 13 R C 0.359 176.662 176.300 0.005 0.000 1.118 13 R CA 0.653 56.745 56.100 -0.014 0.000 0.986 13 R CB 0.245 30.547 30.300 0.003 0.000 0.884 13 R HN 0.700 nan 8.270 nan 0.000 0.439 14 D N 0.072 120.491 120.400 0.031 0.000 2.420 14 D HA 0.066 4.706 4.640 -0.000 0.000 0.255 14 D C 0.305 176.662 176.300 0.095 0.000 1.185 14 D CA -0.145 53.889 54.000 0.056 0.000 0.904 14 D CB 1.291 42.128 40.800 0.062 0.000 1.102 14 D HN 0.042 nan 8.370 nan 0.000 0.534 15 S N 2.249 117.994 115.700 0.074 0.000 2.453 15 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 15 S C 1.562 176.249 174.600 0.145 0.000 1.005 15 S CA 0.477 58.742 58.200 0.110 0.000 0.949 15 S CB 0.172 63.408 63.200 0.059 0.000 0.774 15 S HN 0.593 nan 8.310 nan 0.000 0.510 16 E N 1.753 122.014 120.200 0.103 0.000 2.028 16 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 16 E C 2.220 178.883 176.600 0.106 0.000 0.988 16 E CA 0.735 57.188 56.400 0.089 0.000 0.799 16 E CB -0.073 29.663 29.700 0.059 0.000 0.755 16 E HN 0.494 nan 8.360 nan 0.000 0.447 17 R N -0.799 119.768 120.500 0.110 0.000 2.235 17 R HA -0.117 4.223 4.340 -0.000 0.000 0.213 17 R C 2.085 178.483 176.300 0.163 0.000 1.059 17 R CA 0.835 57.001 56.100 0.110 0.000 0.997 17 R CB -0.218 30.135 30.300 0.089 0.000 0.884 17 R HN 0.325 nan 8.270 nan 0.000 0.462 18 Y N 2.561 122.918 120.300 0.095 0.000 2.263 18 Y HA -0.206 4.344 4.550 -0.000 0.000 0.292 18 Y C 2.073 178.095 175.900 0.202 0.000 1.130 18 Y CA 1.562 59.755 58.100 0.155 0.000 1.179 18 Y CB 0.072 38.609 38.460 0.129 0.000 0.998 18 Y HN -0.049 nan 8.280 nan 0.000 0.532 19 K N -0.935 119.574 120.400 0.182 0.000 2.147 19 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 19 K C 1.365 177.970 176.600 0.008 0.000 1.049 19 K CA 1.846 58.179 56.287 0.077 0.000 0.936 19 K CB -0.352 32.198 32.500 0.083 0.000 0.722 19 K HN 0.159 nan 8.250 nan 0.000 0.446 20 D N 0.562 120.982 120.400 0.033 0.000 2.144 20 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 20 D C 1.743 178.038 176.300 -0.009 0.000 0.984 20 D CA 1.050 55.057 54.000 0.013 0.000 0.834 20 D CB -0.300 40.519 40.800 0.033 0.000 0.955 20 D HN 0.390 nan 8.370 nan 0.000 0.465 21 Y N 1.280 121.488 120.300 -0.154 0.000 2.163 21 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 21 Y C 2.088 177.884 175.900 -0.173 0.000 1.136 21 Y CA 1.050 59.025 58.100 -0.207 0.000 1.147 21 Y CB -0.454 37.814 38.460 -0.319 0.000 0.987 21 Y HN -0.201 nan 8.280 nan 0.000 0.509 22 V N 0.667 120.311 119.914 -0.450 0.000 2.343 22 V HA -0.308 3.811 4.120 -0.000 0.000 0.247 22 V C 2.669 178.615 176.094 -0.246 0.000 1.051 22 V CA 2.321 64.370 62.300 -0.419 0.000 1.036 22 V CB -1.148 30.576 31.823 -0.165 0.000 0.654 22 V HN 0.681 nan 8.190 nan 0.000 0.451 23 S N 0.536 116.141 115.700 -0.158 0.000 2.406 23 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 23 S C 1.947 176.486 174.600 -0.100 0.000 1.020 23 S CA 1.557 59.698 58.200 -0.097 0.000 0.965 23 S CB -0.736 62.429 63.200 -0.058 0.000 0.798 23 S HN 0.739 nan 8.310 nan 0.000 0.488 24 T N -1.209 113.264 114.554 -0.135 0.000 3.067 24 T HA 0.465 4.815 4.350 -0.000 0.000 0.257 24 T C 1.780 176.378 174.700 -0.170 0.000 1.105 24 T CA 0.475 62.502 62.100 -0.122 0.000 1.104 24 T CB -0.235 68.574 68.868 -0.098 0.000 0.925 24 T HN 0.480 nan 8.240 nan 0.000 0.498 25 A N 1.892 124.549 122.820 -0.272 0.000 2.021 25 A HA 0.185 4.505 4.320 -0.000 0.000 0.216 25 A C 2.320 179.800 177.584 -0.172 0.000 1.163 25 A CA 1.258 53.110 52.037 -0.308 0.000 0.676 25 A CB -0.558 18.165 19.000 -0.462 0.000 0.818 25 A HN 0.542 nan 8.150 nan 0.000 0.453 26 K N 0.256 120.653 120.400 -0.004 0.000 2.044 26 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 26 K C -0.990 175.676 176.600 0.111 0.000 1.049 26 K CA 2.010 58.381 56.287 0.141 0.000 0.927 26 K CB -0.909 31.623 32.500 0.053 0.000 0.713 26 K HN 0.330 nan 8.250 nan 0.000 0.443 27 P HA -0.139 nan 4.420 nan 0.000 0.218 27 P C 0.850 178.201 177.300 0.085 0.000 1.148 27 P CA 1.812 64.940 63.100 0.048 0.000 0.822 27 P CB -0.079 31.631 31.700 0.017 0.000 0.784 28 A N -1.046 121.807 122.820 0.056 0.000 1.873 28 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 28 A C 1.964 179.703 177.584 0.258 0.000 1.186 28 A CA 1.260 53.386 52.037 0.148 0.000 0.616 28 A CB -1.710 17.305 19.000 0.025 0.000 0.823 28 A HN 0.017 nan 8.150 nan 0.000 0.442 29 F N 0.507 120.587 119.950 0.217 0.000 2.091 29 F HA -0.169 4.358 4.527 0.000 0.000 0.299 29 F C 2.445 178.338 175.800 0.156 0.000 1.103 29 F CA 1.692 59.788 58.000 0.161 0.000 1.228 29 F CB -0.833 38.238 39.000 0.119 0.000 0.984 29 F HN 0.334 nan 8.300 nan 0.000 0.477 30 E N -0.420 119.955 120.200 0.291 0.000 2.072 30 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 30 E C 2.309 178.971 176.600 0.104 0.000 0.985 30 E CA 0.883 57.378 56.400 0.159 0.000 0.801 30 E CB -0.213 29.547 29.700 0.101 0.000 0.750 30 E HN 0.256 nan 8.360 nan 0.000 0.452 31 R N -0.009 120.540 120.500 0.081 0.000 2.120 31 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 31 R C 1.114 177.254 176.300 -0.268 0.000 1.123 31 R CA 1.190 57.212 56.100 -0.130 0.000 0.975 31 R CB -0.022 30.137 30.300 -0.236 0.000 0.866 31 R HN 0.092 nan 8.270 nan 0.000 0.446 32 F N -0.555 119.517 119.950 0.204 0.000 2.660 32 F HA 0.337 4.863 4.527 -0.000 0.000 0.302 32 F C 1.226 177.237 175.800 0.351 0.000 1.103 32 F CA 0.406 58.601 58.000 0.324 0.000 1.340 32 F CB 1.077 40.291 39.000 0.356 0.000 1.048 32 F HN 0.211 nan 8.300 nan 0.000 0.551 33 G N 0.987 109.929 108.800 0.237 0.000 2.198 33 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.257 33 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.257 33 G C 0.325 175.134 174.900 -0.152 0.000 1.042 33 G CA -0.121 45.011 45.100 0.053 0.000 0.791 33 G HN 0.648 nan 8.290 nan 0.000 0.502 34 A N -0.091 122.566 122.820 -0.271 0.000 2.522 34 A HA 0.491 4.811 4.320 -0.000 0.000 0.256 34 A C 0.589 177.864 177.584 -0.515 0.000 1.086 34 A CA 0.612 52.135 52.037 -0.857 0.000 0.763 34 A CB 0.233 18.746 19.000 -0.813 0.000 1.024 34 A HN 0.900 nan 8.150 nan 0.000 0.502 35 N N 2.626 120.979 118.700 -0.579 0.000 2.546 35 N HA 0.352 5.092 4.740 -0.000 0.000 0.238 35 N C -1.370 173.941 175.510 -0.332 0.000 0.984 35 N CA -0.492 52.376 53.050 -0.304 0.000 0.935 35 N CB -0.158 38.203 38.487 -0.209 0.000 1.122 35 N HN 0.385 nan 8.380 nan 0.000 0.510 36 F N 3.630 123.424 119.950 -0.259 0.000 2.502 36 F HA 0.128 4.655 4.527 -0.000 0.000 0.371 36 F C 1.577 177.306 175.800 -0.118 0.000 1.083 36 F CA -0.144 57.724 58.000 -0.220 0.000 1.174 36 F CB 0.684 39.551 39.000 -0.222 0.000 1.096 36 F HN 0.438 nan 8.300 nan 0.000 0.545 37 L N 2.938 124.179 121.223 0.031 0.000 2.221 37 L HA 0.295 4.635 4.340 -0.000 0.000 0.202 37 L C 0.900 177.813 176.870 0.073 0.000 1.074 37 L CA 0.283 55.154 54.840 0.052 0.000 0.795 37 L CB -0.173 41.917 42.059 0.051 0.000 0.960 37 L HN 0.616 nan 8.230 nan 0.000 0.458 38 A N 0.028 122.908 122.820 0.099 0.000 2.486 38 A HA 0.660 4.980 4.320 -0.000 0.000 0.300 38 A C -0.648 177.030 177.584 0.158 0.000 1.048 38 A CA -0.458 51.639 52.037 0.100 0.000 0.696 38 A CB 1.623 20.668 19.000 0.075 0.000 1.278 38 A HN 0.125 nan 8.150 nan 0.000 0.405 39 R N 1.759 122.335 120.500 0.127 0.000 2.818 39 R HA 0.437 4.777 4.340 -0.000 0.000 0.258 39 R C 0.541 176.897 176.300 0.094 0.000 1.797 39 R CA 0.644 56.827 56.100 0.137 0.000 1.532 39 R CB 0.471 30.801 30.300 0.050 0.000 1.413 39 R HN 2.245 nan 8.270 nan 0.000 0.622 40 G N 1.329 110.193 108.800 0.107 0.000 2.160 40 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 40 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 40 G C 0.382 175.313 174.900 0.052 0.000 1.008 40 G CA 0.062 45.210 45.100 0.080 0.000 0.724 40 G HN 0.748 nan 8.290 nan 0.000 0.514 41 G N -0.317 108.513 108.800 0.049 0.000 2.699 41 G HA2 0.472 4.432 3.960 -0.000 0.000 0.246 41 G HA3 0.472 4.432 3.960 -0.000 0.000 0.246 41 G C 0.713 175.630 174.900 0.028 0.000 1.219 41 G CA 0.824 45.945 45.100 0.034 0.000 0.866 41 G HN 1.299 nan 8.290 nan 0.000 0.572 42 S N -1.305 114.407 115.700 0.020 0.000 2.702 42 S HA 0.098 4.567 4.470 -0.000 0.000 0.314 42 S C 0.313 174.923 174.600 0.017 0.000 1.244 42 S CA -0.380 57.830 58.200 0.016 0.000 1.058 42 S CB -0.234 62.973 63.200 0.012 0.000 0.783 42 S HN 0.508 nan 8.310 nan 0.000 0.503 43 V N 5.907 125.830 119.914 0.016 0.000 2.435 43 V HA 0.390 4.510 4.120 -0.000 0.000 0.290 43 V C 0.325 176.425 176.094 0.011 0.000 1.030 43 V CA -0.768 61.541 62.300 0.016 0.000 0.881 43 V CB 1.774 33.608 31.823 0.017 0.000 0.983 43 V HN 0.871 nan 8.190 nan 0.000 0.445 44 T N 4.433 118.992 114.554 0.009 0.000 2.770 44 T HA 0.313 4.663 4.350 -0.000 0.000 0.297 44 T C -0.097 174.606 174.700 0.005 0.000 0.997 44 T CA -0.423 61.680 62.100 0.006 0.000 0.949 44 T CB 0.359 69.230 68.868 0.004 0.000 0.941 44 T HN 0.721 nan 8.240 nan 0.000 0.457 45 E N 3.129 123.332 120.200 0.005 0.000 2.290 45 E HA 0.196 4.545 4.350 -0.000 0.000 0.277 45 E C 0.477 177.078 176.600 0.002 0.000 1.035 45 E CA -0.188 56.214 56.400 0.004 0.000 0.873 45 E CB 1.093 30.795 29.700 0.003 0.000 1.029 45 E HN 0.561 nan 8.360 nan 0.000 0.419 46 L N 1.894 123.117 121.223 0.001 0.000 2.347 46 L HA 0.175 4.515 4.340 -0.000 0.000 0.196 46 L C 0.389 177.258 176.870 -0.001 0.000 1.072 46 L CA 0.585 55.425 54.840 -0.000 0.000 0.817 46 L CB 0.324 42.382 42.059 -0.002 0.000 1.029 46 L HN 0.448 nan 8.230 nan 0.000 0.478 47 E N -0.373 119.826 120.200 -0.001 0.000 2.278 47 E HA 0.507 4.857 4.350 -0.000 0.000 0.272 47 E C -0.618 175.982 176.600 -0.001 0.000 0.890 47 E CA -0.170 56.229 56.400 -0.001 0.000 0.770 47 E CB 2.224 31.922 29.700 -0.002 0.000 1.212 47 E HN 0.205 nan 8.360 nan 0.000 0.415 48 G N 1.791 110.590 108.800 -0.000 0.000 2.756 48 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.678 48 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.678 48 G C -0.474 174.427 174.900 0.001 0.000 1.349 48 G CA -0.835 44.265 45.100 -0.000 0.000 0.847 48 G HN 0.394 nan 8.290 nan 0.000 0.548 49 T N 1.059 115.614 114.554 0.001 0.000 2.799 49 T HA 0.707 5.057 4.350 -0.000 0.000 0.286 49 T C 0.791 175.493 174.700 0.004 0.000 0.973 49 T CA 0.719 62.821 62.100 0.002 0.000 1.035 49 T CB 1.385 70.254 68.868 0.001 0.000 0.932 49 T HN 1.695 nan 8.240 nan 0.000 0.469 50 A N 3.960 126.784 122.820 0.006 0.000 2.303 50 A HA 0.636 4.955 4.320 -0.000 0.000 0.317 50 A C 0.498 178.087 177.584 0.009 0.000 1.149 50 A CA -0.816 51.226 52.037 0.009 0.000 0.822 50 A CB 0.632 19.639 19.000 0.012 0.000 1.131 50 A HN 0.805 nan 8.150 nan 0.000 0.493 51 R N 0.522 121.029 120.500 0.013 0.000 2.774 51 R HA 0.276 4.616 4.340 -0.000 0.000 0.269 51 R C 1.325 177.632 176.300 0.010 0.000 1.068 51 R CA 0.374 56.480 56.100 0.010 0.000 1.180 51 R CB 0.520 30.830 30.300 0.016 0.000 1.077 51 R HN 0.822 nan 8.270 nan 0.000 0.513 52 A N 1.924 124.744 122.820 -0.000 0.000 1.897 52 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 52 A C 1.077 178.667 177.584 0.009 0.000 1.181 52 A CA 0.991 53.027 52.037 -0.002 0.000 0.620 52 A CB 0.005 18.995 19.000 -0.016 0.000 0.821 52 A HN 0.568 nan 8.150 nan 0.000 0.443 53 R N 1.133 121.640 120.500 0.011 0.000 2.310 53 R HA 0.321 4.661 4.340 -0.000 0.000 0.324 53 R C -1.600 174.750 176.300 0.085 0.000 0.955 53 R CA -0.411 55.714 56.100 0.041 0.000 0.830 53 R CB 0.389 30.698 30.300 0.015 0.000 1.154 53 R HN 0.421 nan 8.270 nan 0.000 0.458 54 N N 3.230 121.989 118.700 0.098 0.000 2.314 54 N HA 0.347 5.087 4.740 -0.000 0.000 0.294 54 N C -1.364 174.235 175.510 0.149 0.000 1.029 54 N CA -0.501 52.619 53.050 0.117 0.000 0.845 54 N CB 2.720 41.256 38.487 0.082 0.000 1.321 54 N HN 0.161 nan 8.380 nan 0.000 0.481 55 V N 1.819 121.848 119.914 0.193 0.000 2.588 55 V HA 0.453 4.572 4.120 -0.000 0.000 0.304 55 V C -0.331 175.882 176.094 0.198 0.000 1.042 55 V CA -0.752 61.681 62.300 0.222 0.000 0.877 55 V CB 2.171 34.182 31.823 0.314 0.000 0.996 55 V HN 0.331 nan 8.190 nan 0.000 0.425 56 V N 6.210 126.204 119.914 0.134 0.000 2.443 56 V HA 0.571 4.690 4.120 -0.000 0.000 0.293 56 V C -0.483 175.601 176.094 -0.017 0.000 1.021 56 V CA -0.331 62.038 62.300 0.115 0.000 0.848 56 V CB 1.703 33.586 31.823 0.099 0.000 0.998 56 V HN 0.719 nan 8.190 nan 0.000 0.424 57 I N 3.557 124.080 120.570 -0.078 0.000 2.436 57 I HA 0.490 4.660 4.170 -0.000 0.000 0.289 57 I C -0.073 175.916 176.117 -0.213 0.000 1.010 57 I CA -0.493 60.534 61.300 -0.454 0.000 1.098 57 I CB 2.169 39.576 38.000 -0.989 0.000 1.266 57 I HN 0.626 nan 8.210 nan 0.000 0.434 58 E N 6.104 126.109 120.200 -0.325 0.000 2.146 58 E HA 0.450 4.800 4.350 -0.000 0.000 0.282 58 E C -1.592 174.732 176.600 -0.460 0.000 0.989 58 E CA -0.424 55.778 56.400 -0.331 0.000 0.799 58 E CB 0.975 30.573 29.700 -0.170 0.000 1.088 58 E HN 0.364 nan 8.360 nan 0.000 0.397 59 F N 4.120 123.894 119.950 -0.292 0.000 2.523 59 F HA 0.339 4.866 4.527 -0.000 0.000 0.329 59 F C -1.521 174.133 175.800 -0.243 0.000 1.061 59 F CA -2.284 55.603 58.000 -0.188 0.000 0.967 59 F CB 1.588 40.562 39.000 -0.044 0.000 1.218 59 F HN 0.460 nan 8.300 nan 0.000 0.480 60 P HA -0.046 nan 4.420 nan 0.000 0.225 60 P C -0.551 176.690 177.300 -0.098 0.000 1.148 60 P CA 1.022 63.974 63.100 -0.247 0.000 0.779 60 P CB 0.190 31.542 31.700 -0.580 0.000 0.780 61 S N -4.358 111.374 115.700 0.053 0.000 2.611 61 S HA 0.228 4.698 4.470 -0.000 0.000 0.268 61 S C 0.622 175.291 174.600 0.116 0.000 1.156 61 S CA -0.760 57.515 58.200 0.125 0.000 0.817 61 S CB 0.684 64.026 63.200 0.237 0.000 1.122 61 S HN -0.256 nan 8.310 nan 0.000 0.466 62 V N 1.308 121.255 119.914 0.055 0.000 2.332 62 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 62 V C 2.888 178.972 176.094 -0.017 0.000 1.055 62 V CA 2.661 64.965 62.300 0.006 0.000 1.038 62 V CB -1.026 30.795 31.823 -0.002 0.000 0.651 62 V HN 0.964 nan 8.190 nan 0.000 0.450 63 Q N -0.689 119.123 119.800 0.019 0.000 2.124 63 Q HA -0.197 4.142 4.340 -0.000 0.000 0.202 63 Q C 2.153 178.123 176.000 -0.049 0.000 0.977 63 Q CA 1.796 57.585 55.803 -0.024 0.000 0.850 63 Q CB -0.368 28.358 28.738 -0.020 0.000 0.901 63 Q HN 0.725 nan 8.270 nan 0.000 0.429 64 H N -1.109 117.958 119.070 -0.006 0.000 2.353 64 H HA -0.083 4.473 4.556 -0.000 0.000 0.300 64 H C 1.712 176.859 175.328 -0.302 0.000 1.090 64 H CA 1.319 57.397 56.048 0.049 0.000 1.327 64 H CB 0.004 29.900 29.762 0.223 0.000 1.383 64 H HN 0.438 nan 8.280 nan 0.000 0.508 65 A N 1.101 123.679 122.820 -0.404 0.000 1.873 65 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 65 A C 2.607 179.938 177.584 -0.421 0.000 1.186 65 A CA 1.070 52.545 52.037 -0.936 0.000 0.616 65 A CB -0.736 17.928 19.000 -0.560 0.000 0.823 65 A HN 0.251 nan 8.150 nan 0.000 0.442 66 I N 0.007 120.420 120.570 -0.261 0.000 2.179 66 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 66 I C 1.855 177.859 176.117 -0.188 0.000 1.088 66 I CA 1.607 62.799 61.300 -0.179 0.000 1.357 66 I CB -0.413 37.509 38.000 -0.131 0.000 1.051 66 I HN 0.255 nan 8.210 nan 0.000 0.409 67 D N -0.029 120.199 120.400 -0.287 0.000 2.144 67 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 67 D C 2.177 177.960 176.300 -0.861 0.000 0.984 67 D CA 1.106 54.858 54.000 -0.414 0.000 0.834 67 D CB -0.631 39.989 40.800 -0.301 0.000 0.955 67 D HN 0.413 nan 8.370 nan 0.000 0.465 68 C N 0.078 118.729 119.300 -1.082 0.000 2.436 68 C HA -0.209 4.251 4.460 -0.000 0.000 0.277 68 C C 2.600 177.398 174.990 -0.320 0.000 1.241 68 C CA 0.598 59.026 59.018 -0.983 0.000 1.721 68 C CB -1.430 26.018 27.740 -0.487 0.000 2.043 68 C HN 0.398 nan 8.230 nan 0.000 0.472 69 Y N 2.276 122.470 120.300 -0.176 0.000 2.151 69 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 69 Y C 2.209 178.129 175.900 0.033 0.000 1.166 69 Y CA 2.473 60.529 58.100 -0.074 0.000 1.163 69 Y CB -0.493 37.824 38.460 -0.239 0.000 0.974 69 Y HN 0.413 nan 8.280 nan 0.000 0.511 70 N N 0.264 118.947 118.700 -0.028 0.000 2.463 70 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 70 N C 0.350 175.819 175.510 -0.067 0.000 1.078 70 N CA 0.844 53.863 53.050 -0.052 0.000 0.902 70 N CB -0.470 38.007 38.487 -0.017 0.000 0.970 70 N HN 0.343 nan 8.380 nan 0.000 0.451 71 S N 0.770 116.416 115.700 -0.090 0.000 2.563 71 S HA 0.117 4.587 4.470 -0.000 0.000 0.284 71 S C -1.617 172.992 174.600 0.014 0.000 1.331 71 S CA -0.946 57.254 58.200 0.001 0.000 1.047 71 S CB 1.213 64.455 63.200 0.070 0.000 0.859 71 S HN -0.053 nan 8.310 nan 0.000 0.514 72 P HA -0.141 nan 4.420 nan 0.000 0.216 72 P C 1.467 178.759 177.300 -0.013 0.000 1.153 72 P CA 1.391 64.492 63.100 0.002 0.000 0.858 72 P CB 0.045 31.754 31.700 0.015 0.000 0.789 73 E N -1.643 118.567 120.200 0.016 0.000 2.038 73 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 73 E C 2.037 178.606 176.600 -0.051 0.000 1.000 73 E CA 1.131 57.530 56.400 -0.001 0.000 0.803 73 E CB -0.561 29.170 29.700 0.052 0.000 0.750 73 E HN 0.168 nan 8.360 nan 0.000 0.448 74 Y N 0.993 121.222 120.300 -0.119 0.000 2.163 74 Y HA -0.198 4.352 4.550 -0.000 0.000 0.288 74 Y C 2.388 178.206 175.900 -0.137 0.000 1.136 74 Y CA 1.559 59.562 58.100 -0.161 0.000 1.147 74 Y CB 0.000 38.347 38.460 -0.189 0.000 0.987 74 Y HN 0.061 nan 8.280 nan 0.000 0.509 75 Q N 0.075 119.778 119.800 -0.162 0.000 2.096 75 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 75 Q C 2.514 178.391 176.000 -0.204 0.000 0.982 75 Q CA 1.554 57.229 55.803 -0.214 0.000 0.850 75 Q CB -0.843 27.814 28.738 -0.135 0.000 0.901 75 Q HN 0.616 nan 8.270 nan 0.000 0.422 76 A N 0.942 123.668 122.820 -0.158 0.000 1.902 76 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 76 A C 2.350 179.850 177.584 -0.140 0.000 1.181 76 A CA 1.931 53.895 52.037 -0.121 0.000 0.623 76 A CB -0.711 18.240 19.000 -0.083 0.000 0.818 76 A HN 0.374 nan 8.150 nan 0.000 0.443 77 A N -0.074 122.620 122.820 -0.209 0.000 1.908 77 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 77 A C 2.493 180.035 177.584 -0.070 0.000 1.181 77 A CA 2.164 54.107 52.037 -0.157 0.000 0.627 77 A CB -1.029 17.785 19.000 -0.311 0.000 0.818 77 A HN 1.111 nan 8.150 nan 0.000 0.445 78 A N -0.157 122.467 122.820 -0.327 0.000 1.972 78 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 78 A C 1.958 179.468 177.584 -0.123 0.000 1.169 78 A CA 1.680 53.573 52.037 -0.241 0.000 0.635 78 A CB -0.331 18.505 19.000 -0.273 0.000 0.810 78 A HN 0.413 nan 8.150 nan 0.000 0.446 79 K N -0.197 120.142 120.400 -0.101 0.000 2.362 79 K HA 0.036 4.356 4.320 -0.000 0.000 0.200 79 K C 1.606 178.183 176.600 -0.038 0.000 1.046 79 K CA 0.810 57.063 56.287 -0.056 0.000 0.952 79 K CB -0.334 32.137 32.500 -0.049 0.000 0.753 79 K HN 0.650 nan 8.250 nan 0.000 0.466 80 I N 0.351 120.902 120.570 -0.033 0.000 2.235 80 I HA -0.158 4.012 4.170 -0.000 0.000 0.241 80 I C 2.764 178.860 176.117 -0.036 0.000 1.085 80 I CA 0.680 61.977 61.300 -0.005 0.000 1.378 80 I CB -0.275 37.748 38.000 0.040 0.000 1.076 80 I HN 0.088 nan 8.210 nan 0.000 0.415 81 R N 1.283 121.688 120.500 -0.158 0.000 2.091 81 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 81 R C 2.272 178.520 176.300 -0.087 0.000 1.136 81 R CA 1.811 57.741 56.100 -0.283 0.000 0.959 81 R CB -0.186 29.600 30.300 -0.857 0.000 0.856 81 R HN 0.390 nan 8.270 nan 0.000 0.437 82 Q N -0.129 119.631 119.800 -0.066 0.000 2.181 82 Q HA -0.165 4.175 4.340 -0.000 0.000 0.205 82 Q C 1.784 177.784 176.000 0.000 0.000 0.980 82 Q CA 1.762 57.556 55.803 -0.015 0.000 0.862 82 Q CB 0.108 28.843 28.738 -0.004 0.000 0.905 82 Q HN 0.510 nan 8.270 nan 0.000 0.429 83 E N -0.363 119.838 120.200 0.000 0.000 2.216 83 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 83 E C 1.499 178.114 176.600 0.025 0.000 0.988 83 E CA 1.252 57.659 56.400 0.012 0.000 0.834 83 E CB 0.439 30.146 29.700 0.011 0.000 0.772 83 E HN 0.300 nan 8.360 nan 0.000 0.479 84 V N -3.035 116.904 119.914 0.042 0.000 3.427 84 V HA 0.618 4.738 4.120 -0.000 0.000 0.305 84 V C 0.101 176.237 176.094 0.069 0.000 1.412 84 V CA 0.002 62.343 62.300 0.069 0.000 1.086 84 V CB 0.332 32.222 31.823 0.113 0.000 0.964 84 V HN 0.062 nan 8.190 nan 0.000 0.439 85 A N -0.362 122.485 122.820 0.046 0.000 2.605 85 A HA 0.666 4.986 4.320 -0.000 0.000 0.294 85 A C -1.738 175.855 177.584 0.015 0.000 1.062 85 A CA -0.592 51.456 52.037 0.018 0.000 0.682 85 A CB 1.283 20.309 19.000 0.044 0.000 1.278 85 A HN 0.246 nan 8.150 nan 0.000 0.410 86 D N 0.827 121.228 120.400 0.002 0.000 2.168 86 D HA 0.645 5.284 4.640 -0.000 0.000 0.246 86 D C -0.202 176.112 176.300 0.024 0.000 1.050 86 D CA 0.354 54.361 54.000 0.012 0.000 0.857 86 D CB 2.015 42.818 40.800 0.004 0.000 1.169 86 D HN 0.951 nan 8.370 nan 0.000 0.453 87 A N 2.209 125.052 122.820 0.038 0.000 2.517 87 A HA 0.513 4.833 4.320 -0.000 0.000 0.297 87 A C -0.626 176.984 177.584 0.043 0.000 1.050 87 A CA -0.744 51.329 52.037 0.060 0.000 0.694 87 A CB 1.674 20.738 19.000 0.108 0.000 1.277 87 A HN 0.355 nan 8.150 nan 0.000 0.400 92 V N 4.307 124.265 119.914 0.073 0.000 2.459 92 V HA 0.351 4.471 4.120 -0.000 0.000 0.295 92 V C 0.153 176.339 176.094 0.153 0.000 1.029 92 V CA -0.625 61.730 62.300 0.092 0.000 0.874 92 V CB 1.774 33.660 31.823 0.105 0.000 0.985 92 V HN 0.759 nan 8.190 nan 0.000 0.438 93 E N 2.994 123.254 120.200 0.101 0.000 2.344 93 E HA 0.394 4.744 4.350 -0.000 0.000 0.270 93 E C 0.659 177.367 176.600 0.180 0.000 1.021 93 E CA -0.076 56.390 56.400 0.111 0.000 0.887 93 E CB 0.981 30.717 29.700 0.060 0.000 0.997 93 E HN 0.893 nan 8.360 nan 0.000 0.429 94 G N 3.911 112.862 108.800 0.252 0.000 2.667 94 G HA2 0.213 4.173 3.960 -0.000 0.000 0.250 94 G HA3 0.213 4.173 3.960 -0.000 0.000 0.250 94 G C 0.323 175.322 174.900 0.165 0.000 1.212 94 G CA -0.448 44.854 45.100 0.337 0.000 0.874 94 G HN 0.754 nan 8.290 nan 0.000 0.561 95 I N -0.875 119.774 120.570 0.132 0.000 2.813 95 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 95 I C 0.871 177.029 176.117 0.068 0.000 1.196 95 I CA -0.390 60.954 61.300 0.074 0.000 1.421 95 I CB 0.259 38.287 38.000 0.047 0.000 1.365 95 I HN 0.463 nan 8.210 nan 0.000 0.591 96 G N 0.000 108.828 108.800 0.047 0.000 5.446 96 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 96 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 96 G CA 0.000 45.123 45.100 0.039 0.000 0.502 96 G HN 0.000 nan 8.290 nan 0.000 0.925