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 2fch_1_D DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FDTDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRSIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.295 176.300 -0.009 0.000 2.045 2 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 2 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 3 K N 0.705 121.100 120.400 -0.009 0.000 2.355 3 K HA 0.240 4.560 4.320 0.000 0.000 0.198 3 K C 0.680 177.274 176.600 -0.010 0.000 1.039 3 K CA -0.266 56.018 56.287 -0.006 0.000 1.075 3 K CB 1.626 34.126 32.500 -0.000 0.000 0.870 3 K HN 0.133 nan 8.250 nan 0.000 0.540 4 I N 2.810 123.370 120.570 -0.017 0.000 2.710 4 I HA -0.052 4.118 4.170 0.000 0.000 0.286 4 I C 0.563 176.678 176.117 -0.003 0.000 1.181 4 I CA 0.006 61.292 61.300 -0.024 0.000 1.430 4 I CB -0.103 37.870 38.000 -0.044 0.000 1.367 4 I HN -0.042 nan 8.210 nan 0.000 0.577 5 I N 5.860 126.424 120.570 -0.011 0.000 2.395 5 I HA 0.101 4.271 4.170 0.000 0.000 0.289 5 I C 0.590 176.734 176.117 0.045 0.000 1.023 5 I CA -0.198 61.108 61.300 0.009 0.000 1.350 5 I CB 0.371 38.353 38.000 -0.030 0.000 1.409 5 I HN 0.490 nan 8.210 nan 0.000 0.507 6 H N 7.426 126.495 119.070 -0.002 0.000 2.640 6 H HA 0.411 4.967 4.556 0.000 0.000 0.297 6 H C -0.902 174.446 175.328 0.033 0.000 1.073 6 H CA -0.420 55.648 56.048 0.033 0.000 1.305 6 H CB 0.817 30.607 29.762 0.047 0.000 1.404 6 H HN 0.448 nan 8.280 nan 0.000 0.459 7 L N 3.929 125.049 121.223 -0.172 0.000 2.439 7 L HA 0.328 4.668 4.340 0.000 0.000 0.259 7 L C 0.988 177.828 176.870 -0.051 0.000 1.129 7 L CA -0.552 54.255 54.840 -0.055 0.000 0.803 7 L CB 1.547 43.603 42.059 -0.004 0.000 1.161 7 L HN 0.657 nan 8.230 nan 0.000 0.462 8 T N -4.438 110.158 114.554 0.069 0.000 2.887 8 T HA 0.258 4.608 4.350 0.000 0.000 0.292 8 T C 0.345 175.113 174.700 0.113 0.000 1.087 8 T CA -0.787 61.360 62.100 0.078 0.000 1.009 8 T CB 1.736 70.664 68.868 0.100 0.000 1.203 8 T HN 0.460 nan 8.240 nan 0.000 0.518 9 D N 0.672 121.117 120.400 0.074 0.000 2.116 9 D HA -0.113 4.527 4.640 0.000 0.000 0.193 9 D C 1.346 177.711 176.300 0.108 0.000 0.998 9 D CA 1.552 55.593 54.000 0.068 0.000 0.836 9 D CB -0.137 40.681 40.800 0.031 0.000 0.951 9 D HN 0.611 nan 8.370 nan 0.000 0.449 10 D N -0.690 119.763 120.400 0.088 0.000 2.234 10 D HA -0.068 4.572 4.640 0.000 0.000 0.205 10 D C 2.083 178.437 176.300 0.089 0.000 0.962 10 D CA 0.859 54.906 54.000 0.079 0.000 0.855 10 D CB -0.129 40.705 40.800 0.056 0.000 0.951 10 D HN 0.198 nan 8.370 nan 0.000 0.500 11 S N -0.772 114.988 115.700 0.099 0.000 2.478 11 S HA -0.046 4.424 4.470 0.000 0.000 0.222 11 S C 1.910 176.553 174.600 0.072 0.000 1.008 11 S CA -0.278 57.964 58.200 0.071 0.000 0.928 11 S CB -0.480 62.754 63.200 0.057 0.000 0.781 11 S HN 0.110 nan 8.310 nan 0.000 0.518 12 F N 3.082 123.020 119.950 -0.021 0.000 2.063 12 F HA -0.210 4.317 4.527 0.000 0.000 0.298 12 F C 2.042 177.809 175.800 -0.055 0.000 1.105 12 F CA 2.271 60.245 58.000 -0.042 0.000 1.215 12 F CB -0.847 38.154 39.000 0.002 0.000 0.972 12 F HN 0.323 nan 8.300 nan 0.000 0.483 13 D N -1.225 119.259 120.400 0.140 0.000 2.116 13 D HA -0.192 4.449 4.640 0.000 0.000 0.193 13 D C 2.124 178.389 176.300 -0.059 0.000 0.998 13 D CA 2.246 56.278 54.000 0.053 0.000 0.836 13 D CB -0.263 40.588 40.800 0.085 0.000 0.951 13 D HN 0.298 nan 8.370 nan 0.000 0.449 14 T N -0.257 114.267 114.554 -0.049 0.000 2.770 14 T HA -0.098 4.252 4.350 0.000 0.000 0.263 14 T C 1.209 175.838 174.700 -0.119 0.000 1.039 14 T CA 1.283 63.345 62.100 -0.063 0.000 1.142 14 T CB -0.307 68.543 68.868 -0.031 0.000 0.868 14 T HN 0.148 nan 8.240 nan 0.000 0.435 15 D N 0.433 120.737 120.400 -0.160 0.000 2.178 15 D HA -0.011 4.629 4.640 0.000 0.000 0.202 15 D C 1.991 178.097 176.300 -0.323 0.000 0.974 15 D CA 0.699 54.576 54.000 -0.205 0.000 0.841 15 D CB 0.026 40.711 40.800 -0.192 0.000 0.953 15 D HN 0.278 nan 8.370 nan 0.000 0.478 16 V N -0.222 119.390 119.914 -0.503 0.000 2.854 16 V HA 0.063 4.183 4.120 0.000 0.000 0.236 16 V C 2.330 178.131 176.094 -0.488 0.000 1.157 16 V CA 0.170 62.049 62.300 -0.702 0.000 1.187 16 V CB -0.013 30.934 31.823 -1.460 0.000 0.949 16 V HN 0.046 nan 8.190 nan 0.000 0.488 17 L N -0.217 120.787 121.223 -0.364 0.000 2.209 17 L HA 0.043 4.383 4.340 0.000 0.000 0.207 17 L C 2.272 179.101 176.870 -0.068 0.000 1.094 17 L CA 1.282 56.033 54.840 -0.148 0.000 0.790 17 L CB -0.452 41.599 42.059 -0.014 0.000 0.932 17 L HN 0.254 nan 8.230 nan 0.000 0.447 18 K N 0.556 120.910 120.400 -0.078 0.000 2.418 18 K HA 0.154 4.474 4.320 0.000 0.000 0.195 18 K C 0.782 177.353 176.600 -0.049 0.000 1.035 18 K CA -0.028 56.233 56.287 -0.043 0.000 1.003 18 K CB 0.217 32.696 32.500 -0.035 0.000 0.793 18 K HN 0.169 nan 8.250 nan 0.000 0.494 19 A N 2.186 124.958 122.820 -0.081 0.000 2.440 19 A HA 0.041 4.361 4.320 0.000 0.000 0.251 19 A C -0.552 177.011 177.584 -0.035 0.000 1.089 19 A CA -0.321 51.675 52.037 -0.068 0.000 0.779 19 A CB 0.299 19.237 19.000 -0.104 0.000 1.022 19 A HN 0.143 nan 8.150 nan 0.000 0.492 20 D N 1.018 121.405 120.400 -0.021 0.000 2.210 20 D HA 0.542 5.182 4.640 0.000 0.000 0.249 20 D C 0.459 176.756 176.300 -0.006 0.000 1.078 20 D CA 1.380 55.377 54.000 -0.006 0.000 0.875 20 D CB 0.845 41.644 40.800 -0.003 0.000 1.175 20 D HN 1.283 nan 8.370 nan 0.000 0.440 21 G N 1.445 110.249 108.800 0.005 0.000 2.479 21 G HA2 0.436 4.397 3.960 0.000 0.000 0.686 21 G HA3 0.436 4.397 3.960 0.000 0.000 0.686 21 G C -0.717 174.192 174.900 0.016 0.000 1.295 21 G CA -0.443 44.661 45.100 0.007 0.000 0.922 21 G HN 0.814 nan 8.290 nan 0.000 0.582 22 A N -0.455 122.374 122.820 0.014 0.000 2.363 22 A HA 0.775 5.096 4.320 0.000 0.000 0.270 22 A C 0.242 177.838 177.584 0.020 0.000 1.121 22 A CA 0.096 52.145 52.037 0.020 0.000 0.800 22 A CB 0.203 19.200 19.000 -0.005 0.000 1.052 22 A HN 1.329 nan 8.150 nan 0.000 0.493 23 I N 2.526 123.132 120.570 0.060 0.000 2.534 23 I HA 0.182 4.352 4.170 0.000 0.000 0.286 23 I C -1.012 175.179 176.117 0.123 0.000 1.094 23 I CA -0.517 60.810 61.300 0.046 0.000 1.055 23 I CB 1.902 39.882 38.000 -0.035 0.000 1.225 23 I HN 0.562 nan 8.210 nan 0.000 0.435 24 L N 8.462 129.723 121.223 0.064 0.000 2.278 24 L HA 0.445 4.785 4.340 0.000 0.000 0.287 24 L C -0.572 176.347 176.870 0.083 0.000 1.072 24 L CA -0.020 54.878 54.840 0.098 0.000 0.819 24 L CB 1.049 43.135 42.059 0.046 0.000 1.176 24 L HN 0.317 nan 8.230 nan 0.000 0.435 25 V N 4.606 124.618 119.914 0.163 0.000 2.370 25 V HA 0.277 4.397 4.120 0.000 0.000 0.279 25 V C -0.398 175.721 176.094 0.042 0.000 1.029 25 V CA -0.662 61.680 62.300 0.071 0.000 0.870 25 V CB 1.421 33.340 31.823 0.161 0.000 0.984 25 V HN 0.740 nan 8.190 nan 0.000 0.451 26 D N 4.350 124.717 120.400 -0.054 0.000 2.317 26 D HA 0.358 4.998 4.640 0.000 0.000 0.234 26 D C -0.768 175.532 176.300 0.000 0.000 1.112 26 D CA -0.189 53.816 54.000 0.008 0.000 0.840 26 D CB 0.560 41.328 40.800 -0.053 0.000 1.078 26 D HN 0.275 nan 8.370 nan 0.000 0.486 27 F N 5.254 125.287 119.950 0.138 0.000 2.411 27 F HA 0.454 4.981 4.527 0.000 0.000 0.355 27 F C 0.144 176.046 175.800 0.169 0.000 1.117 27 F CA -0.487 57.595 58.000 0.136 0.000 1.139 27 F CB 0.664 39.694 39.000 0.050 0.000 1.120 27 F HN 0.334 nan 8.300 nan 0.000 0.493 28 W N 2.382 123.677 121.300 -0.009 0.000 2.988 28 W HA 0.872 5.532 4.660 0.000 0.000 0.355 28 W C -2.067 174.305 176.519 -0.245 0.000 1.233 28 W CA -1.846 55.417 57.345 -0.137 0.000 1.176 28 W CB 1.190 30.572 29.460 -0.130 0.000 1.477 28 W HN 0.700 nan 8.180 nan 0.000 0.582 29 A N 0.519 122.956 122.820 -0.638 0.000 2.606 29 A HA 0.467 4.787 4.320 0.000 0.000 0.293 29 A C 0.282 177.419 177.584 -0.746 0.000 1.082 29 A CA -0.062 51.290 52.037 -1.141 0.000 0.685 29 A CB 1.864 20.020 19.000 -1.407 0.000 1.284 29 A HN 0.691 nan 8.150 nan 0.000 0.408 30 E N 0.641 120.480 120.200 -0.602 0.000 2.118 30 E HA -0.139 4.211 4.350 0.000 0.000 0.195 30 E C 1.379 177.960 176.600 -0.033 0.000 0.992 30 E CA 2.535 58.884 56.400 -0.086 0.000 0.804 30 E CB -0.057 29.656 29.700 0.021 0.000 0.741 30 E HN 0.739 nan 8.360 nan 0.000 0.458 31 W N -0.830 120.488 121.300 0.029 0.000 3.292 31 W HA 0.221 4.881 4.660 0.000 0.000 0.263 31 W C -0.092 176.455 176.519 0.047 0.000 1.318 31 W CA -0.459 56.905 57.345 0.032 0.000 1.663 31 W CB -1.262 28.200 29.460 0.004 0.000 1.114 31 W HN 0.072 nan 8.180 nan 0.000 0.706 32 C N 3.080 122.326 119.300 -0.089 0.000 2.239 32 C HA 0.614 5.074 4.460 0.000 0.000 0.323 32 C C 2.030 177.047 174.990 0.044 0.000 1.205 32 C CA 0.327 59.323 59.018 -0.037 0.000 1.584 32 C CB 0.017 27.579 27.740 -0.296 0.000 2.201 32 C HN 0.471 nan 8.230 nan 0.000 0.475 33 G N 6.364 115.216 108.800 0.088 0.000 2.480 33 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 33 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 33 G C -0.649 174.277 174.900 0.045 0.000 1.200 33 G CA 1.224 46.365 45.100 0.069 0.000 0.782 33 G HN 0.632 nan 8.290 nan 0.000 0.554 34 P HA -0.032 nan 4.420 nan 0.000 0.218 34 P C 1.850 179.159 177.300 0.015 0.000 1.148 34 P CA 0.910 64.024 63.100 0.022 0.000 0.822 34 P CB -0.181 31.533 31.700 0.023 0.000 0.784 35 C N -0.211 119.105 119.300 0.027 0.000 2.413 35 C HA -0.115 4.345 4.460 0.000 0.000 0.276 35 C C 2.492 177.486 174.990 0.007 0.000 1.248 35 C CA 0.926 59.970 59.018 0.043 0.000 1.742 35 C CB -1.381 26.426 27.740 0.112 0.000 2.017 35 C HN 0.296 nan 8.230 nan 0.000 0.481 36 K N -0.301 120.114 120.400 0.025 0.000 2.155 36 K HA -0.084 4.236 4.320 0.000 0.000 0.203 36 K C 1.982 178.563 176.600 -0.031 0.000 1.052 36 K CA 1.094 57.377 56.287 -0.006 0.000 0.948 36 K CB -0.238 32.282 32.500 0.035 0.000 0.728 36 K HN 0.275 nan 8.250 nan 0.000 0.448 37 M N 1.075 120.667 119.600 -0.013 0.000 2.108 37 M HA -0.128 4.353 4.480 0.000 0.000 0.261 37 M C 1.958 178.238 176.300 -0.034 0.000 1.066 37 M CA 1.430 56.720 55.300 -0.016 0.000 1.107 37 M CB -0.285 32.313 32.600 -0.004 0.000 1.356 37 M HN 0.241 nan 8.290 nan 0.000 0.406 38 I N -3.192 117.351 120.570 -0.046 0.000 3.578 38 I HA 0.170 4.340 4.170 0.000 0.000 0.295 38 I C 1.946 178.007 176.117 -0.093 0.000 1.280 38 I CA 0.682 61.947 61.300 -0.058 0.000 1.347 38 I CB -0.657 37.312 38.000 -0.052 0.000 1.051 38 I HN 0.077 nan 8.210 nan 0.000 0.460 39 A N 2.730 125.472 122.820 -0.130 0.000 1.892 39 A HA -0.073 4.247 4.320 0.000 0.000 0.218 39 A C 0.213 177.714 177.584 -0.137 0.000 1.188 39 A CA 1.990 53.911 52.037 -0.194 0.000 0.631 39 A CB -1.979 16.868 19.000 -0.254 0.000 0.822 39 A HN 0.453 nan 8.150 nan 0.000 0.447 40 P HA -0.026 nan 4.420 nan 0.000 0.220 40 P C 1.297 178.569 177.300 -0.046 0.000 1.152 40 P CA 0.681 63.744 63.100 -0.063 0.000 0.812 40 P CB -0.149 31.525 31.700 -0.043 0.000 0.792 41 I N -0.971 119.574 120.570 -0.042 0.000 2.208 41 I HA -0.243 3.927 4.170 0.000 0.000 0.245 41 I C 2.264 178.366 176.117 -0.026 0.000 1.097 41 I CA 1.412 62.697 61.300 -0.024 0.000 1.363 41 I CB -0.806 37.182 38.000 -0.020 0.000 1.051 41 I HN -0.141 nan 8.210 nan 0.000 0.413 42 L N 0.061 121.251 121.223 -0.056 0.000 2.083 42 L HA -0.224 4.116 4.340 0.000 0.000 0.209 42 L C 2.181 179.022 176.870 -0.048 0.000 1.083 42 L CA 1.162 55.965 54.840 -0.062 0.000 0.752 42 L CB -0.754 41.240 42.059 -0.108 0.000 0.899 42 L HN 0.261 nan 8.230 nan 0.000 0.433 43 D N 0.186 120.552 120.400 -0.056 0.000 2.092 43 D HA -0.196 4.444 4.640 0.000 0.000 0.193 43 D C 2.085 178.380 176.300 -0.008 0.000 0.994 43 D CA 1.322 55.299 54.000 -0.038 0.000 0.828 43 D CB -0.079 40.694 40.800 -0.046 0.000 0.963 43 D HN 0.404 nan 8.370 nan 0.000 0.450 44 E N 0.215 120.415 120.200 0.001 0.000 2.023 44 E HA -0.163 4.187 4.350 0.000 0.000 0.196 44 E C 2.232 178.870 176.600 0.063 0.000 1.003 44 E CA 0.591 57.005 56.400 0.024 0.000 0.809 44 E CB -0.016 29.698 29.700 0.023 0.000 0.755 44 E HN 0.167 nan 8.360 nan 0.000 0.449 45 I N 1.110 121.729 120.570 0.082 0.000 2.248 45 I HA -0.278 3.892 4.170 0.000 0.000 0.248 45 I C 2.407 178.632 176.117 0.180 0.000 1.107 45 I CA 1.299 62.698 61.300 0.165 0.000 1.373 45 I CB -1.545 36.490 38.000 0.058 0.000 1.055 45 I HN 0.077 nan 8.210 nan 0.000 0.418 46 A N 0.558 123.424 122.820 0.076 0.000 1.877 46 A HA -0.212 4.108 4.320 0.000 0.000 0.216 46 A C 2.048 179.674 177.584 0.070 0.000 1.186 46 A CA 1.939 54.011 52.037 0.059 0.000 0.620 46 A CB -0.595 18.412 19.000 0.012 0.000 0.822 46 A HN 0.362 nan 8.150 nan 0.000 0.443 47 D N -0.711 119.718 120.400 0.050 0.000 2.084 47 D HA -0.162 4.478 4.640 0.000 0.000 0.194 47 D C 1.888 178.207 176.300 0.032 0.000 0.990 47 D CA 1.528 55.547 54.000 0.030 0.000 0.826 47 D CB -0.496 40.312 40.800 0.013 0.000 0.971 47 D HN 0.694 nan 8.370 nan 0.000 0.453 48 E N -0.580 119.650 120.200 0.051 0.000 2.130 48 E HA -0.196 4.154 4.350 0.000 0.000 0.196 48 E C 0.715 177.244 176.600 -0.118 0.000 0.998 48 E CA 0.990 57.381 56.400 -0.016 0.000 0.806 48 E CB 0.017 29.745 29.700 0.046 0.000 0.738 48 E HN 0.406 nan 8.360 nan 0.000 0.459 49 Y N 0.860 121.154 120.300 -0.010 0.000 2.681 49 Y HA 0.119 4.669 4.550 0.000 0.000 0.267 49 Y C 0.147 176.039 175.900 -0.013 0.000 1.166 49 Y CA -0.764 57.329 58.100 -0.011 0.000 1.209 49 Y CB 0.321 38.775 38.460 -0.010 0.000 1.161 49 Y HN 0.058 nan 8.280 nan 0.000 0.534 50 Q N -0.006 119.845 119.800 0.084 0.000 2.369 50 Q HA 0.195 4.535 4.340 0.000 0.000 0.295 50 Q C 1.265 177.285 176.000 0.032 0.000 1.075 50 Q CA 0.955 56.786 55.803 0.047 0.000 0.941 50 Q CB 0.703 29.453 28.738 0.020 0.000 1.260 50 Q HN 0.560 nan 8.270 nan 0.000 0.417 51 G N 2.691 111.507 108.800 0.026 0.000 2.284 51 G HA2 -0.350 3.610 3.960 0.000 0.000 0.261 51 G HA3 -0.350 3.610 3.960 0.000 0.000 0.261 51 G C 0.786 175.702 174.900 0.028 0.000 0.997 51 G CA 0.704 45.815 45.100 0.017 0.000 0.621 51 G HN 0.664 nan 8.290 nan 0.000 0.534 52 K N -1.343 119.091 120.400 0.055 0.000 2.387 52 K HA 0.523 4.843 4.320 0.000 0.000 0.197 52 K C 0.145 176.787 176.600 0.070 0.000 1.127 52 K CA 0.405 56.735 56.287 0.072 0.000 0.950 52 K CB 0.923 33.494 32.500 0.118 0.000 1.017 52 K HN 0.375 nan 8.250 nan 0.000 0.519 53 L N 1.123 122.394 121.223 0.080 0.000 2.470 53 L HA 0.301 4.641 4.340 0.000 0.000 0.268 53 L C -1.454 175.430 176.870 0.023 0.000 0.964 53 L CA -0.145 54.718 54.840 0.039 0.000 0.839 53 L CB 2.407 44.471 42.059 0.009 0.000 1.276 53 L HN -0.148 nan 8.230 nan 0.000 0.403 54 T N 4.121 118.673 114.554 -0.003 0.000 2.771 54 T HA 0.528 4.878 4.350 0.000 0.000 0.291 54 T C -0.313 174.371 174.700 -0.027 0.000 0.954 54 T CA -0.269 61.820 62.100 -0.018 0.000 1.045 54 T CB 1.028 69.874 68.868 -0.036 0.000 0.917 54 T HN 0.360 nan 8.240 nan 0.000 0.484 55 V N 3.030 122.927 119.914 -0.028 0.000 2.439 55 V HA 0.753 4.873 4.120 0.000 0.000 0.282 55 V C 0.297 176.359 176.094 -0.053 0.000 1.039 55 V CA -0.685 61.592 62.300 -0.039 0.000 0.913 55 V CB 1.025 32.825 31.823 -0.039 0.000 0.983 55 V HN 1.070 nan 8.190 nan 0.000 0.460 56 A N 5.060 127.840 122.820 -0.066 0.000 2.435 56 A HA 0.868 5.188 4.320 0.000 0.000 0.304 56 A C -0.733 176.791 177.584 -0.099 0.000 1.064 56 A CA -0.873 51.112 52.037 -0.086 0.000 0.727 56 A CB 1.709 20.636 19.000 -0.123 0.000 1.284 56 A HN 0.745 nan 8.150 nan 0.000 0.415 57 K N 0.649 120.992 120.400 -0.095 0.000 2.397 57 K HA 0.613 4.933 4.320 0.000 0.000 0.253 57 K C -1.775 174.796 176.600 -0.048 0.000 0.932 57 K CA -0.384 55.865 56.287 -0.062 0.000 0.795 57 K CB 2.310 34.761 32.500 -0.082 0.000 1.159 57 K HN 0.573 nan 8.250 nan 0.000 0.424 58 L N 3.432 124.638 121.223 -0.028 0.000 2.342 58 L HA 0.367 4.707 4.340 0.000 0.000 0.276 58 L C -0.874 175.929 176.870 -0.112 0.000 0.997 58 L CA -0.569 54.194 54.840 -0.128 0.000 0.838 58 L CB 1.164 43.047 42.059 -0.293 0.000 1.224 58 L HN 0.556 nan 8.230 nan 0.000 0.416 59 N N 5.049 123.596 118.700 -0.255 0.000 2.405 59 N HA 0.060 4.800 4.740 0.000 0.000 0.260 59 N C 1.147 176.448 175.510 -0.348 0.000 1.152 59 N CA -0.040 52.619 53.050 -0.652 0.000 0.948 59 N CB 0.971 39.110 38.487 -0.580 0.000 1.111 59 N HN 0.841 nan 8.380 nan 0.000 0.485 60 I N 0.614 120.999 120.570 -0.309 0.000 2.830 60 I HA -0.042 4.128 4.170 0.000 0.000 0.263 60 I C 0.840 176.929 176.117 -0.046 0.000 1.230 60 I CA 0.808 62.056 61.300 -0.086 0.000 1.480 60 I CB 0.082 38.090 38.000 0.013 0.000 1.095 60 I HN 0.187 nan 8.210 nan 0.000 0.455 61 D N 1.409 121.752 120.400 -0.094 0.000 2.103 61 D HA -0.146 4.494 4.640 0.000 0.000 0.199 61 D C 2.242 178.536 176.300 -0.011 0.000 0.978 61 D CA 1.448 55.455 54.000 0.012 0.000 0.829 61 D CB -0.147 40.683 40.800 0.050 0.000 0.981 61 D HN 0.541 nan 8.370 nan 0.000 0.464 62 Q N -0.015 119.753 119.800 -0.054 0.000 2.187 62 Q HA 0.066 4.406 4.340 0.000 0.000 0.199 62 Q C 0.070 176.068 176.000 -0.004 0.000 0.957 62 Q CA 0.655 56.450 55.803 -0.015 0.000 0.857 62 Q CB 0.367 29.106 28.738 0.002 0.000 0.929 62 Q HN 0.128 nan 8.270 nan 0.000 0.453 63 N N 0.807 119.493 118.700 -0.024 0.000 2.904 63 N HA 0.142 4.882 4.740 0.000 0.000 0.257 63 N C -2.357 173.158 175.510 0.007 0.000 1.363 63 N CA -0.942 52.105 53.050 -0.005 0.000 0.856 63 N CB 1.378 39.858 38.487 -0.012 0.000 1.166 63 N HN 0.107 nan 8.380 nan 0.000 0.499 64 P HA 0.034 nan 4.420 nan 0.000 0.241 64 P C 1.258 178.567 177.300 0.016 0.000 1.191 64 P CA 0.479 63.593 63.100 0.022 0.000 0.771 64 P CB 0.373 32.085 31.700 0.020 0.000 0.929 65 G N -0.041 108.763 108.800 0.007 0.000 2.494 65 G HA2 -0.108 3.852 3.960 0.000 0.000 0.216 65 G HA3 -0.108 3.852 3.960 0.000 0.000 0.216 65 G C 1.310 176.194 174.900 -0.027 0.000 1.140 65 G CA 0.804 45.899 45.100 -0.010 0.000 0.801 65 G HN 0.194 nan 8.290 nan 0.000 0.536 66 T N 1.425 115.967 114.554 -0.019 0.000 2.894 66 T HA 0.211 4.561 4.350 0.000 0.000 0.258 66 T C 2.841 177.579 174.700 0.063 0.000 1.043 66 T CA 0.979 63.045 62.100 -0.056 0.000 1.141 66 T CB -0.207 68.518 68.868 -0.238 0.000 0.873 66 T HN 0.296 nan 8.240 nan 0.000 0.449 67 A N 2.512 125.385 122.820 0.088 0.000 1.883 67 A HA -0.041 4.279 4.320 0.000 0.000 0.217 67 A C 0.073 177.624 177.584 -0.054 0.000 1.186 67 A CA 1.396 53.388 52.037 -0.074 0.000 0.624 67 A CB -1.689 17.248 19.000 -0.106 0.000 0.822 67 A HN 0.363 nan 8.150 nan 0.000 0.444 68 P HA -0.129 nan 4.420 nan 0.000 0.221 68 P C 0.941 178.181 177.300 -0.099 0.000 1.145 68 P CA 1.316 64.381 63.100 -0.058 0.000 0.795 68 P CB -0.083 31.590 31.700 -0.045 0.000 0.775 69 K N -1.829 118.473 120.400 -0.163 0.000 2.283 69 K HA -0.103 4.217 4.320 0.000 0.000 0.202 69 K C 0.940 177.243 176.600 -0.495 0.000 1.048 69 K CA 1.165 57.245 56.287 -0.345 0.000 0.948 69 K CB -0.280 31.929 32.500 -0.485 0.000 0.742 69 K HN 0.322 nan 8.250 nan 0.000 0.458 70 Y N -0.657 119.596 120.300 -0.078 0.000 2.531 70 Y HA 0.214 4.764 4.550 0.000 0.000 0.249 70 Y C 1.093 176.931 175.900 -0.103 0.000 1.168 70 Y CA -0.186 57.866 58.100 -0.080 0.000 1.226 70 Y CB 1.108 39.499 38.460 -0.115 0.000 1.177 70 Y HN 0.084 nan 8.280 nan 0.000 0.527 71 G N 1.817 110.614 108.800 -0.005 0.000 2.341 71 G HA2 -0.330 3.630 3.960 0.000 0.000 0.292 71 G HA3 -0.330 3.630 3.960 0.000 0.000 0.292 71 G C 0.080 174.956 174.900 -0.041 0.000 1.021 71 G CA 0.103 45.188 45.100 -0.025 0.000 0.905 71 G HN 0.425 nan 8.290 nan 0.000 0.508 72 I N -0.657 119.864 120.570 -0.082 0.000 2.587 72 I HA 0.133 4.304 4.170 0.000 0.000 0.284 72 I C 1.716 177.781 176.117 -0.086 0.000 1.134 72 I CA 0.138 61.353 61.300 -0.142 0.000 1.410 72 I CB 0.810 38.605 38.000 -0.341 0.000 1.392 72 I HN 0.184 nan 8.210 nan 0.000 0.545 73 R N 3.101 123.567 120.500 -0.056 0.000 2.254 73 R HA 0.104 4.444 4.340 0.000 0.000 0.193 73 R C 0.168 176.467 176.300 -0.001 0.000 0.929 73 R CA 0.305 56.391 56.100 -0.023 0.000 1.038 73 R CB 0.461 30.751 30.300 -0.017 0.000 1.009 73 R HN 0.820 nan 8.270 nan 0.000 0.512 74 S N -0.336 115.360 115.700 -0.007 0.000 2.638 74 S HA 0.564 5.035 4.470 0.000 0.000 0.274 74 S C -0.553 174.059 174.600 0.019 0.000 1.157 74 S CA -1.104 57.111 58.200 0.026 0.000 0.826 74 S CB 1.738 64.955 63.200 0.029 0.000 1.139 74 S HN 0.191 nan 8.310 nan 0.000 0.474 75 I N -1.443 119.153 120.570 0.044 0.000 2.689 75 I HA 0.725 4.895 4.170 0.000 0.000 0.299 75 I C -2.858 173.277 176.117 0.031 0.000 1.059 75 I CA -2.755 58.567 61.300 0.035 0.000 1.055 75 I CB 2.150 40.154 38.000 0.006 0.000 1.243 75 I HN 0.428 nan 8.210 nan 0.000 0.425 76 P HA 0.269 nan 4.420 nan 0.000 0.279 76 P C -0.752 176.572 177.300 0.039 0.000 1.239 76 P CA -0.008 63.125 63.100 0.056 0.000 0.789 76 P CB 1.274 32.999 31.700 0.040 0.000 0.933 77 T N 3.165 117.770 114.554 0.085 0.000 2.848 77 T HA 0.479 4.829 4.350 0.000 0.000 0.285 77 T C -0.160 174.621 174.700 0.137 0.000 0.995 77 T CA -0.417 61.709 62.100 0.044 0.000 0.970 77 T CB 0.662 69.509 68.868 -0.035 0.000 0.976 77 T HN 0.194 nan 8.240 nan 0.000 0.441 78 L N 3.780 125.018 121.223 0.026 0.000 2.287 78 L HA 0.548 4.888 4.340 0.000 0.000 0.287 78 L C -0.927 175.967 176.870 0.041 0.000 1.022 78 L CA -0.926 53.941 54.840 0.045 0.000 0.814 78 L CB 1.049 43.061 42.059 -0.077 0.000 1.217 78 L HN 0.304 nan 8.230 nan 0.000 0.420 79 L N 4.311 125.629 121.223 0.159 0.000 2.307 79 L HA 0.464 4.804 4.340 0.000 0.000 0.284 79 L C -0.539 176.395 176.870 0.107 0.000 1.023 79 L CA -0.240 54.639 54.840 0.065 0.000 0.810 79 L CB 1.666 43.772 42.059 0.078 0.000 1.231 79 L HN 0.380 nan 8.230 nan 0.000 0.423 80 L N 4.499 125.748 121.223 0.043 0.000 2.276 80 L HA 0.543 4.883 4.340 0.000 0.000 0.286 80 L C -1.117 175.684 176.870 -0.115 0.000 1.024 80 L CA 0.199 55.079 54.840 0.067 0.000 0.826 80 L CB 0.332 42.451 42.059 0.101 0.000 1.211 80 L HN 0.276 nan 8.230 nan 0.000 0.422 81 F N 4.330 124.291 119.950 0.017 0.000 2.408 81 F HA 0.511 5.038 4.527 0.000 0.000 0.344 81 F C 0.295 176.087 175.800 -0.013 0.000 1.112 81 F CA -0.365 57.640 58.000 0.008 0.000 1.096 81 F CB 1.264 40.259 39.000 -0.008 0.000 1.129 81 F HN 0.304 nan 8.300 nan 0.000 0.486 82 K N 3.286 123.772 120.400 0.144 0.000 2.502 82 K HA 0.270 4.590 4.320 0.000 0.000 0.254 82 K C -0.706 175.953 176.600 0.098 0.000 0.947 82 K CA -0.828 55.510 56.287 0.085 0.000 0.834 82 K CB 1.136 33.651 32.500 0.025 0.000 1.112 82 K HN 0.584 nan 8.250 nan 0.000 0.427 83 N N 2.069 120.819 118.700 0.082 0.000 2.727 83 N HA -0.201 4.540 4.740 0.000 0.000 0.251 83 N C 0.471 176.043 175.510 0.105 0.000 1.040 83 N CA 1.164 54.255 53.050 0.070 0.000 0.712 83 N CB -0.950 37.567 38.487 0.051 0.000 0.912 83 N HN 1.159 nan 8.380 nan 0.000 0.545 84 G N -0.501 108.380 108.800 0.135 0.000 2.166 84 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 84 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 84 G C -0.197 174.912 174.900 0.347 0.000 0.986 84 G CA 1.060 46.264 45.100 0.173 0.000 0.683 84 G HN 0.654 nan 8.290 nan 0.000 0.527 85 E N -0.658 119.755 120.200 0.355 0.000 2.248 85 E HA 0.492 4.842 4.350 0.000 0.000 0.267 85 E C -0.070 176.566 176.600 0.060 0.000 0.877 85 E CA -1.145 55.410 56.400 0.259 0.000 0.759 85 E CB 2.661 32.438 29.700 0.128 0.000 1.182 85 E HN 0.049 nan 8.360 nan 0.000 0.418 86 V N 2.543 122.331 119.914 -0.211 0.000 2.493 86 V HA -0.016 4.104 4.120 0.000 0.000 0.292 86 V C 0.882 176.865 176.094 -0.184 0.000 1.016 86 V CA 0.966 62.972 62.300 -0.490 0.000 1.097 86 V CB 0.633 32.199 31.823 -0.428 0.000 0.947 86 V HN 0.946 nan 8.190 nan 0.000 0.479 87 A N 4.289 127.015 122.820 -0.157 0.000 2.063 87 A HA 0.767 5.087 4.320 0.000 0.000 0.211 87 A C 0.909 178.466 177.584 -0.045 0.000 1.177 87 A CA 0.786 52.779 52.037 -0.073 0.000 0.759 87 A CB 0.277 19.238 19.000 -0.065 0.000 0.857 87 A HN 1.353 nan 8.150 nan 0.000 0.468 88 A N -1.199 121.606 122.820 -0.024 0.000 2.594 88 A HA 0.589 4.909 4.320 0.000 0.000 0.296 88 A C -0.453 177.255 177.584 0.208 0.000 1.056 88 A CA 0.230 52.334 52.037 0.111 0.000 0.693 88 A CB 0.232 19.325 19.000 0.155 0.000 1.278 88 A HN 0.997 nan 8.150 nan 0.000 0.408 89 T N -0.547 114.087 114.554 0.134 0.000 2.906 89 T HA 0.822 5.172 4.350 0.000 0.000 0.295 89 T C -1.024 173.553 174.700 -0.206 0.000 1.061 89 T CA -0.747 61.337 62.100 -0.027 0.000 1.000 89 T CB 1.842 70.670 68.868 -0.066 0.000 1.103 89 T HN 0.634 nan 8.240 nan 0.000 0.486 90 K N 1.861 122.038 120.400 -0.372 0.000 2.443 90 K HA 0.603 4.923 4.320 0.000 0.000 0.252 90 K C -1.273 175.199 176.600 -0.213 0.000 0.933 90 K CA -0.866 55.199 56.287 -0.369 0.000 0.792 90 K CB 2.773 34.905 32.500 -0.614 0.000 1.185 90 K HN 0.528 nan 8.250 nan 0.000 0.425 91 V N 1.825 121.656 119.914 -0.139 0.000 2.472 91 V HA 0.666 4.787 4.120 0.000 0.000 0.290 91 V C 0.564 176.614 176.094 -0.073 0.000 1.037 91 V CA -0.007 62.241 62.300 -0.086 0.000 0.908 91 V CB 0.931 32.718 31.823 -0.060 0.000 0.985 91 V HN 1.060 nan 8.190 nan 0.000 0.454 92 G N 3.394 112.165 108.800 -0.049 0.000 2.712 92 G HA2 0.298 4.258 3.960 0.000 0.000 0.683 92 G HA3 0.298 4.258 3.960 0.000 0.000 0.683 92 G C -0.123 174.753 174.900 -0.039 0.000 1.320 92 G CA -0.352 44.729 45.100 -0.032 0.000 0.847 92 G HN 1.566 nan 8.290 nan 0.000 0.553 93 A N -0.308 122.498 122.820 -0.023 0.000 2.425 93 A HA 0.772 5.092 4.320 0.000 0.000 0.242 93 A C 0.679 178.244 177.584 -0.033 0.000 1.077 93 A CA 1.027 53.049 52.037 -0.024 0.000 0.781 93 A CB 0.116 19.110 19.000 -0.010 0.000 1.020 93 A HN 2.333 nan 8.150 nan 0.000 0.494 94 L N -0.210 120.993 121.223 -0.034 0.000 2.540 94 L HA 0.762 5.102 4.340 0.000 0.000 0.256 94 L C -0.108 176.751 176.870 -0.018 0.000 1.001 94 L CA -0.652 54.169 54.840 -0.032 0.000 0.843 94 L CB 1.686 43.711 42.059 -0.056 0.000 1.436 94 L HN 0.775 nan 8.230 nan 0.000 0.410 95 S N 0.360 116.055 115.700 -0.008 0.000 2.600 95 S HA 0.167 4.637 4.470 0.000 0.000 0.265 95 S C 0.896 175.501 174.600 0.009 0.000 1.325 95 S CA 0.163 58.364 58.200 0.001 0.000 1.002 95 S CB 1.304 64.508 63.200 0.007 0.000 0.921 95 S HN 0.998 nan 8.310 nan 0.000 0.554 96 K N 1.114 121.522 120.400 0.014 0.000 2.103 96 K HA -0.113 4.207 4.320 0.000 0.000 0.207 96 K C 2.024 178.650 176.600 0.043 0.000 1.048 96 K CA 1.642 57.945 56.287 0.027 0.000 0.930 96 K CB -1.271 31.245 32.500 0.026 0.000 0.716 96 K HN 0.820 nan 8.250 nan 0.000 0.444 97 G N 0.713 109.535 108.800 0.036 0.000 2.422 97 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 97 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 97 G C 1.317 176.249 174.900 0.052 0.000 1.146 97 G CA 0.653 45.779 45.100 0.043 0.000 0.769 97 G HN 0.443 nan 8.290 nan 0.000 0.547 98 Q N -0.823 119.002 119.800 0.042 0.000 2.123 98 Q HA 0.045 4.385 4.340 0.000 0.000 0.199 98 Q C 2.437 178.485 176.000 0.080 0.000 0.966 98 Q CA 0.752 56.583 55.803 0.048 0.000 0.845 98 Q CB -0.190 28.558 28.738 0.017 0.000 0.907 98 Q HN 0.406 nan 8.270 nan 0.000 0.439 99 L N 1.183 122.446 121.223 0.067 0.000 2.109 99 L HA -0.118 4.222 4.340 0.000 0.000 0.207 99 L C 1.797 178.742 176.870 0.124 0.000 1.086 99 L CA 1.765 56.666 54.840 0.103 0.000 0.760 99 L CB -0.234 41.853 42.059 0.047 0.000 0.910 99 L HN -0.016 nan 8.230 nan 0.000 0.437 100 K N -0.487 119.977 120.400 0.105 0.000 2.032 100 K HA -0.248 4.072 4.320 0.000 0.000 0.209 100 K C 2.004 178.674 176.600 0.116 0.000 1.048 100 K CA 1.587 57.955 56.287 0.135 0.000 0.927 100 K CB -0.152 32.434 32.500 0.145 0.000 0.712 100 K HN 0.295 nan 8.250 nan 0.000 0.441 101 E N 1.093 121.357 120.200 0.106 0.000 2.038 101 E HA -0.229 4.121 4.350 0.000 0.000 0.195 101 E C 1.737 178.401 176.600 0.106 0.000 1.000 101 E CA 1.440 57.896 56.400 0.093 0.000 0.803 101 E CB -0.469 29.282 29.700 0.084 0.000 0.750 101 E HN 0.249 nan 8.360 nan 0.000 0.448 102 F N 0.657 120.600 119.950 -0.013 0.000 2.095 102 F HA -0.132 4.395 4.527 0.000 0.000 0.298 102 F C 1.919 177.692 175.800 -0.044 0.000 1.104 102 F CA 1.701 59.683 58.000 -0.029 0.000 1.232 102 F CB -0.342 38.635 39.000 -0.039 0.000 0.987 102 F HN 0.090 nan 8.300 nan 0.000 0.475 103 L N -0.215 120.901 121.223 -0.177 0.000 2.072 103 L HA -0.184 4.156 4.340 0.000 0.000 0.205 103 L C 2.208 178.958 176.870 -0.201 0.000 1.079 103 L CA 1.347 55.985 54.840 -0.337 0.000 0.752 103 L CB -0.877 40.947 42.059 -0.391 0.000 0.906 103 L HN 0.045 nan 8.230 nan 0.000 0.436 104 D N 0.488 120.863 120.400 -0.042 0.000 2.149 104 D HA -0.170 4.470 4.640 0.000 0.000 0.198 104 D C 2.176 178.452 176.300 -0.041 0.000 0.990 104 D CA 1.527 55.537 54.000 0.017 0.000 0.839 104 D CB -0.036 40.800 40.800 0.060 0.000 0.948 104 D HN 0.320 nan 8.370 nan 0.000 0.460 105 A N 0.461 123.233 122.820 -0.081 0.000 2.066 105 A HA -0.093 4.227 4.320 0.000 0.000 0.218 105 A C 1.843 179.353 177.584 -0.123 0.000 1.157 105 A CA 0.947 52.937 52.037 -0.080 0.000 0.670 105 A CB -0.083 18.883 19.000 -0.056 0.000 0.804 105 A HN 0.121 nan 8.150 nan 0.000 0.453 106 N N -0.932 117.641 118.700 -0.212 0.000 2.220 106 N HA 0.211 4.951 4.740 0.000 0.000 0.195 106 N C 0.727 176.146 175.510 -0.152 0.000 1.123 106 N CA 0.305 53.220 53.050 -0.225 0.000 0.874 106 N CB 0.574 38.816 38.487 -0.409 0.000 0.995 106 N HN 0.413 nan 8.380 nan 0.000 0.498 107 L N 0.267 121.422 121.223 -0.113 0.000 2.808 107 L HA 0.394 4.734 4.340 0.000 0.000 0.246 107 L C 0.934 177.796 176.870 -0.014 0.000 1.153 107 L CA -0.242 54.565 54.840 -0.055 0.000 0.956 107 L CB 0.306 42.346 42.059 -0.031 0.000 1.270 107 L HN -0.090 nan 8.230 nan 0.000 0.528 108 A N 0.000 122.808 122.820 -0.020 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 108 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486