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 2eiq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDKIIHLTDD SFDTDVLKAD GAILVDFWAE WCGPCKMIAP ILDEIADEYQ DATA SEQUENCE GKLTVAKLNI DQNPGTAPKY GIRGIPTLLL FKNGEVAACK VGALSKGQLK DATA SEQUENCE EFLDANL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.571 174.600 -0.048 0.000 1.055 1 S CA 0.000 58.153 58.200 -0.079 0.000 1.107 1 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 2 D N 1.874 122.251 120.400 -0.038 0.000 2.158 2 D HA -0.106 4.542 4.640 0.013 0.000 0.197 2 D C 1.411 177.697 176.300 -0.022 0.000 0.995 2 D CA 1.473 55.457 54.000 -0.027 0.000 0.846 2 D CB 0.112 40.898 40.800 -0.024 0.000 0.941 2 D HN 0.450 nan 8.370 nan 0.000 0.456 3 K N -0.757 119.627 120.400 -0.026 0.000 2.373 3 K HA 0.252 4.579 4.320 0.013 0.000 0.202 3 K C -0.168 176.415 176.600 -0.027 0.000 1.025 3 K CA -0.196 56.079 56.287 -0.021 0.000 1.115 3 K CB 1.175 33.666 32.500 -0.015 0.000 0.858 3 K HN 0.242 nan 8.250 nan 0.000 0.525 4 I N 1.996 122.545 120.570 -0.034 0.000 2.354 4 I HA 0.246 4.424 4.170 0.013 0.000 0.292 4 I C 0.059 176.164 176.117 -0.020 0.000 0.989 4 I CA -0.906 60.368 61.300 -0.044 0.000 1.188 4 I CB 1.491 39.445 38.000 -0.076 0.000 1.342 4 I HN -0.108 nan 8.210 nan 0.000 0.457 5 I N 5.704 126.256 120.570 -0.030 0.000 2.598 5 I HA -0.018 4.160 4.170 0.013 0.000 0.284 5 I C 0.724 176.851 176.117 0.017 0.000 1.140 5 I CA 0.109 61.400 61.300 -0.015 0.000 1.420 5 I CB 0.059 38.024 38.000 -0.059 0.000 1.387 5 I HN 0.561 nan 8.210 nan 0.000 0.553 6 H N 7.906 126.961 119.070 -0.025 0.000 2.723 6 H HA 0.370 4.934 4.556 0.013 0.000 0.294 6 H C -0.977 174.352 175.328 0.003 0.000 1.079 6 H CA -0.512 55.541 56.048 0.007 0.000 1.411 6 H CB 0.619 30.395 29.762 0.024 0.000 1.439 6 H HN 0.480 nan 8.280 nan 0.000 0.474 7 L N 4.269 125.250 121.223 -0.404 0.000 2.375 7 L HA 0.361 4.709 4.340 0.013 0.000 0.268 7 L C 0.735 177.386 176.870 -0.365 0.000 1.058 7 L CA -0.684 53.982 54.840 -0.290 0.000 0.803 7 L CB 1.875 43.853 42.059 -0.134 0.000 1.212 7 L HN 0.686 nan 8.230 nan 0.000 0.451 8 T N -4.481 109.995 114.554 -0.130 0.000 2.887 8 T HA 0.265 4.623 4.350 0.013 0.000 0.292 8 T C 0.290 175.020 174.700 0.049 0.000 1.087 8 T CA -0.802 61.265 62.100 -0.055 0.000 1.009 8 T CB 1.796 70.658 68.868 -0.010 0.000 1.203 8 T HN 0.446 nan 8.240 nan 0.000 0.518 9 D N 0.643 121.067 120.400 0.040 0.000 2.133 9 D HA -0.118 4.530 4.640 0.013 0.000 0.195 9 D C 1.367 177.717 176.300 0.083 0.000 0.997 9 D CA 1.408 55.440 54.000 0.052 0.000 0.840 9 D CB -0.114 40.699 40.800 0.022 0.000 0.947 9 D HN 0.585 nan 8.370 nan 0.000 0.452 10 D N -0.245 120.192 120.400 0.061 0.000 2.178 10 D HA -0.086 4.562 4.640 0.013 0.000 0.202 10 D C 2.038 178.379 176.300 0.067 0.000 0.974 10 D CA 0.965 55.000 54.000 0.059 0.000 0.841 10 D CB -0.146 40.680 40.800 0.042 0.000 0.953 10 D HN 0.220 nan 8.370 nan 0.000 0.478 11 S N -0.909 114.829 115.700 0.064 0.000 2.548 11 S HA 0.003 4.481 4.470 0.013 0.000 0.215 11 S C 1.767 176.385 174.600 0.030 0.000 0.976 11 S CA -0.434 57.785 58.200 0.032 0.000 0.908 11 S CB -0.413 62.788 63.200 0.002 0.000 0.781 11 S HN 0.078 nan 8.310 nan 0.000 0.519 12 F N 3.140 123.055 119.950 -0.058 0.000 2.120 12 F HA -0.118 4.417 4.527 0.012 0.000 0.300 12 F C 2.058 177.805 175.800 -0.088 0.000 1.095 12 F CA 2.066 60.016 58.000 -0.084 0.000 1.249 12 F CB -0.513 38.467 39.000 -0.034 0.000 0.995 12 F HN 0.342 nan 8.300 nan 0.000 0.480 13 D N -1.102 119.376 120.400 0.130 0.000 2.084 13 D HA -0.167 4.481 4.640 0.013 0.000 0.194 13 D C 2.099 178.370 176.300 -0.050 0.000 0.990 13 D CA 2.145 56.178 54.000 0.055 0.000 0.826 13 D CB -0.371 40.481 40.800 0.088 0.000 0.971 13 D HN 0.226 nan 8.370 nan 0.000 0.453 14 T N -0.038 114.492 114.554 -0.039 0.000 2.684 14 T HA -0.133 4.225 4.350 0.013 0.000 0.267 14 T C 1.180 175.815 174.700 -0.108 0.000 1.036 14 T CA 1.598 63.665 62.100 -0.055 0.000 1.148 14 T CB -0.308 68.541 68.868 -0.031 0.000 0.863 14 T HN 0.191 nan 8.240 nan 0.000 0.436 15 D N -0.085 120.214 120.400 -0.168 0.000 2.240 15 D HA 0.082 4.730 4.640 0.013 0.000 0.206 15 D C 2.110 178.219 176.300 -0.319 0.000 0.963 15 D CA 0.509 54.382 54.000 -0.213 0.000 0.863 15 D CB 0.077 40.747 40.800 -0.216 0.000 0.973 15 D HN 0.258 nan 8.370 nan 0.000 0.501 16 V N 0.337 119.946 119.914 -0.508 0.000 2.721 16 V HA 0.050 4.178 4.120 0.013 0.000 0.236 16 V C 2.417 178.237 176.094 -0.457 0.000 1.116 16 V CA 0.245 62.135 62.300 -0.682 0.000 1.148 16 V CB -0.057 30.878 31.823 -1.479 0.000 0.886 16 V HN 0.068 nan 8.190 nan 0.000 0.490 17 L N -0.178 120.824 121.223 -0.367 0.000 2.141 17 L HA -0.065 4.283 4.340 0.013 0.000 0.209 17 L C 1.838 178.676 176.870 -0.053 0.000 1.094 17 L CA 1.253 56.018 54.840 -0.125 0.000 0.763 17 L CB -0.391 41.672 42.059 0.007 0.000 0.908 17 L HN 0.268 nan 8.230 nan 0.000 0.437 18 K N 0.271 120.624 120.400 -0.079 0.000 2.397 18 K HA 0.268 4.596 4.320 0.013 0.000 0.202 18 K C 0.412 176.979 176.600 -0.055 0.000 1.022 18 K CA -0.144 56.117 56.287 -0.044 0.000 1.141 18 K CB 0.206 32.686 32.500 -0.033 0.000 0.857 18 K HN 0.098 nan 8.250 nan 0.000 0.514 19 A N 1.028 123.797 122.820 -0.085 0.000 2.520 19 A HA 0.012 4.340 4.320 0.013 0.000 0.235 19 A C -0.226 177.338 177.584 -0.032 0.000 1.065 19 A CA -0.041 51.952 52.037 -0.072 0.000 0.764 19 A CB 0.055 18.996 19.000 -0.097 0.000 1.002 19 A HN 0.255 nan 8.150 nan 0.000 0.502 20 D N 0.650 121.035 120.400 -0.026 0.000 2.316 20 D HA 0.480 5.127 4.640 0.013 0.000 0.245 20 D C 0.826 177.124 176.300 -0.004 0.000 1.171 20 D CA 1.730 55.724 54.000 -0.010 0.000 0.856 20 D CB 0.178 40.972 40.800 -0.010 0.000 1.090 20 D HN 1.262 nan 8.370 nan 0.000 0.476 21 G N 2.463 111.267 108.800 0.007 0.000 2.760 21 G HA2 0.152 4.120 3.960 0.013 0.000 0.246 21 G HA3 0.152 4.120 3.960 0.013 0.000 0.246 21 G C -0.092 174.820 174.900 0.021 0.000 1.359 21 G CA -0.429 44.680 45.100 0.014 0.000 0.861 21 G HN 0.890 nan 8.290 nan 0.000 0.541 22 A N -0.581 122.255 122.820 0.027 0.000 2.462 22 A HA 0.603 4.931 4.320 0.013 0.000 0.243 22 A C 0.361 177.965 177.584 0.034 0.000 1.076 22 A CA 0.913 52.972 52.037 0.037 0.000 0.773 22 A CB 0.398 19.414 19.000 0.026 0.000 1.010 22 A HN 2.031 nan 8.150 nan 0.000 0.493 23 I N 2.637 123.243 120.570 0.059 0.000 2.512 23 I HA 0.468 4.646 4.170 0.013 0.000 0.287 23 I C -1.450 174.724 176.117 0.095 0.000 1.069 23 I CA -0.982 60.338 61.300 0.034 0.000 1.056 23 I CB 1.559 39.535 38.000 -0.039 0.000 1.229 23 I HN 0.619 nan 8.210 nan 0.000 0.429 24 L N 8.974 130.230 121.223 0.054 0.000 2.264 24 L HA 0.556 4.904 4.340 0.013 0.000 0.289 24 L C -1.179 175.726 176.870 0.058 0.000 1.044 24 L CA -0.148 54.743 54.840 0.085 0.000 0.807 24 L CB 1.410 43.491 42.059 0.037 0.000 1.192 24 L HN 0.391 nan 8.230 nan 0.000 0.425 25 V N 4.440 124.434 119.914 0.134 0.000 2.384 25 V HA 0.335 4.463 4.120 0.013 0.000 0.287 25 V C -0.608 175.517 176.094 0.052 0.000 1.020 25 V CA -0.672 61.654 62.300 0.043 0.000 0.850 25 V CB 1.528 33.406 31.823 0.091 0.000 0.987 25 V HN 0.748 nan 8.190 nan 0.000 0.436 26 D N 3.966 124.336 120.400 -0.050 0.000 2.317 26 D HA 0.381 5.029 4.640 0.013 0.000 0.234 26 D C -0.793 175.512 176.300 0.009 0.000 1.112 26 D CA -0.176 53.837 54.000 0.021 0.000 0.840 26 D CB 0.634 41.405 40.800 -0.048 0.000 1.078 26 D HN 0.282 nan 8.370 nan 0.000 0.486 27 F N 5.362 125.407 119.950 0.159 0.000 2.404 27 F HA 0.414 4.948 4.527 0.011 0.000 0.358 27 F C 0.162 176.071 175.800 0.183 0.000 1.120 27 F CA -0.495 57.602 58.000 0.162 0.000 1.144 27 F CB 0.577 39.630 39.000 0.087 0.000 1.133 27 F HN 0.327 nan 8.300 nan 0.000 0.495 28 W N 2.562 123.867 121.300 0.008 0.000 3.018 28 W HA 0.886 5.554 4.660 0.015 0.000 0.352 28 W C -2.049 174.331 176.519 -0.231 0.000 1.230 28 W CA -1.887 55.384 57.345 -0.124 0.000 1.162 28 W CB 1.277 30.663 29.460 -0.124 0.000 1.483 28 W HN 0.670 nan 8.180 nan 0.000 0.584 29 A N 0.612 123.065 122.820 -0.611 0.000 2.604 29 A HA 0.438 4.765 4.320 0.013 0.000 0.295 29 A C 0.208 177.344 177.584 -0.746 0.000 1.067 29 A CA -0.076 51.302 52.037 -1.097 0.000 0.683 29 A CB 1.817 20.003 19.000 -1.357 0.000 1.281 29 A HN 0.689 nan 8.150 nan 0.000 0.407 30 E N 0.739 120.571 120.200 -0.613 0.000 2.160 30 E HA -0.137 4.221 4.350 0.013 0.000 0.195 30 E C 1.442 178.017 176.600 -0.041 0.000 0.991 30 E CA 2.554 58.882 56.400 -0.120 0.000 0.810 30 E CB -0.054 29.626 29.700 -0.033 0.000 0.742 30 E HN 0.759 nan 8.360 nan 0.000 0.466 31 W N -1.018 120.295 121.300 0.022 0.000 3.047 31 W HA 0.202 4.870 4.660 0.014 0.000 0.250 31 W C 0.195 176.743 176.519 0.049 0.000 1.314 31 W CA -0.267 57.095 57.345 0.029 0.000 1.540 31 W CB -1.166 28.296 29.460 0.003 0.000 1.127 31 W HN 0.063 nan 8.180 nan 0.000 0.679 32 C N 4.047 123.242 119.300 -0.175 0.000 2.289 32 C HA 0.535 5.003 4.460 0.013 0.000 0.340 32 C C 2.189 177.203 174.990 0.040 0.000 1.152 32 C CA 0.469 59.444 59.018 -0.071 0.000 1.650 32 C CB -0.439 27.060 27.740 -0.403 0.000 2.203 32 C HN 0.479 nan 8.230 nan 0.000 0.511 33 G N 6.701 115.565 108.800 0.106 0.000 2.491 33 G HA2 -0.143 3.825 3.960 0.013 0.000 0.218 33 G HA3 -0.143 3.825 3.960 0.013 0.000 0.218 33 G C -0.585 174.344 174.900 0.048 0.000 1.180 33 G CA 1.167 46.313 45.100 0.077 0.000 0.774 33 G HN 0.634 nan 8.290 nan 0.000 0.562 34 P HA -0.020 nan 4.420 nan 0.000 0.219 34 P C 1.840 179.147 177.300 0.012 0.000 1.146 34 P CA 0.843 63.959 63.100 0.026 0.000 0.808 34 P CB -0.126 31.592 31.700 0.030 0.000 0.779 35 C N -0.168 119.144 119.300 0.021 0.000 2.436 35 C HA -0.123 4.344 4.460 0.013 0.000 0.277 35 C C 2.437 177.421 174.990 -0.010 0.000 1.241 35 C CA 0.968 60.004 59.018 0.031 0.000 1.721 35 C CB -1.389 26.414 27.740 0.104 0.000 2.043 35 C HN 0.293 nan 8.230 nan 0.000 0.472 36 K N 0.216 120.624 120.400 0.014 0.000 2.209 36 K HA -0.065 4.262 4.320 0.013 0.000 0.204 36 K C 2.026 178.602 176.600 -0.041 0.000 1.048 36 K CA 1.180 57.454 56.287 -0.022 0.000 0.940 36 K CB -0.209 32.307 32.500 0.027 0.000 0.729 36 K HN 0.544 nan 8.250 nan 0.000 0.451 37 M N 0.613 120.201 119.600 -0.021 0.000 2.175 37 M HA -0.098 4.390 4.480 0.013 0.000 0.264 37 M C 2.180 178.456 176.300 -0.041 0.000 1.063 37 M CA 1.462 56.748 55.300 -0.023 0.000 1.119 37 M CB -0.228 32.367 32.600 -0.008 0.000 1.377 37 M HN 0.223 nan 8.290 nan 0.000 0.415 38 I N -3.193 117.345 120.570 -0.053 0.000 3.419 38 I HA 0.162 4.340 4.170 0.013 0.000 0.286 38 I C 2.274 178.330 176.117 -0.100 0.000 1.268 38 I CA 0.507 61.766 61.300 -0.067 0.000 1.414 38 I CB -0.573 37.389 38.000 -0.064 0.000 1.074 38 I HN 0.012 nan 8.210 nan 0.000 0.457 39 A N 2.680 125.418 122.820 -0.136 0.000 1.892 39 A HA -0.100 4.228 4.320 0.013 0.000 0.218 39 A C 0.234 177.735 177.584 -0.139 0.000 1.188 39 A CA 2.073 53.994 52.037 -0.193 0.000 0.631 39 A CB -2.003 16.840 19.000 -0.261 0.000 0.822 39 A HN 0.419 nan 8.150 nan 0.000 0.447 40 P HA -0.063 nan 4.420 nan 0.000 0.219 40 P C 1.281 178.547 177.300 -0.056 0.000 1.150 40 P CA 0.770 63.828 63.100 -0.070 0.000 0.814 40 P CB -0.115 31.555 31.700 -0.050 0.000 0.787 41 I N -1.252 119.285 120.570 -0.055 0.000 2.252 41 I HA -0.211 3.966 4.170 0.013 0.000 0.245 41 I C 2.208 178.298 176.117 -0.045 0.000 1.102 41 I CA 1.239 62.515 61.300 -0.040 0.000 1.385 41 I CB -0.671 37.306 38.000 -0.039 0.000 1.064 41 I HN -0.119 nan 8.210 nan 0.000 0.414 42 L N 0.224 121.404 121.223 -0.073 0.000 2.083 42 L HA -0.235 4.113 4.340 0.013 0.000 0.209 42 L C 2.130 178.963 176.870 -0.062 0.000 1.083 42 L CA 1.178 55.970 54.840 -0.080 0.000 0.752 42 L CB -0.748 41.241 42.059 -0.118 0.000 0.899 42 L HN 0.279 nan 8.230 nan 0.000 0.433 43 D N 0.094 120.454 120.400 -0.066 0.000 2.117 43 D HA -0.170 4.477 4.640 0.013 0.000 0.197 43 D C 2.103 178.394 176.300 -0.015 0.000 0.987 43 D CA 1.136 55.108 54.000 -0.047 0.000 0.829 43 D CB -0.054 40.714 40.800 -0.054 0.000 0.961 43 D HN 0.412 nan 8.370 nan 0.000 0.460 44 E N 0.245 120.441 120.200 -0.007 0.000 2.051 44 E HA -0.143 4.215 4.350 0.013 0.000 0.192 44 E C 2.203 178.841 176.600 0.063 0.000 0.991 44 E CA 0.490 56.903 56.400 0.022 0.000 0.799 44 E CB 0.070 29.783 29.700 0.021 0.000 0.748 44 E HN 0.194 nan 8.360 nan 0.000 0.449 45 I N 1.181 121.786 120.570 0.059 0.000 2.179 45 I HA -0.237 3.941 4.170 0.013 0.000 0.242 45 I C 2.533 178.729 176.117 0.132 0.000 1.088 45 I CA 1.176 62.544 61.300 0.112 0.000 1.357 45 I CB -1.466 36.506 38.000 -0.046 0.000 1.051 45 I HN 0.037 nan 8.210 nan 0.000 0.409 46 A N 0.608 123.456 122.820 0.046 0.000 1.917 46 A HA -0.311 4.017 4.320 0.013 0.000 0.219 46 A C 2.135 179.755 177.584 0.060 0.000 1.182 46 A CA 2.426 54.486 52.037 0.039 0.000 0.633 46 A CB -0.890 18.108 19.000 -0.004 0.000 0.819 46 A HN 0.476 nan 8.150 nan 0.000 0.448 47 D N -0.739 119.691 120.400 0.050 0.000 2.084 47 D HA -0.147 4.501 4.640 0.013 0.000 0.196 47 D C 1.912 178.243 176.300 0.052 0.000 0.985 47 D CA 1.721 55.744 54.000 0.039 0.000 0.826 47 D CB -0.242 40.570 40.800 0.020 0.000 0.978 47 D HN 0.596 nan 8.370 nan 0.000 0.456 48 E N -1.516 118.736 120.200 0.087 0.000 2.150 48 E HA -0.149 4.209 4.350 0.013 0.000 0.193 48 E C 0.949 177.519 176.600 -0.050 0.000 0.985 48 E CA 0.655 57.070 56.400 0.024 0.000 0.814 48 E CB -0.020 29.709 29.700 0.049 0.000 0.752 48 E HN 0.476 nan 8.360 nan 0.000 0.466 49 Y N 0.664 120.962 120.300 -0.003 0.000 2.524 49 Y HA 0.151 4.704 4.550 0.004 0.000 0.266 49 Y C 0.478 176.376 175.900 -0.005 0.000 1.180 49 Y CA -0.292 57.807 58.100 -0.001 0.000 1.244 49 Y CB 0.193 38.656 38.460 0.005 0.000 1.125 49 Y HN -0.074 nan 8.280 nan 0.000 0.524 50 Q N 0.370 120.228 119.800 0.096 0.000 2.286 50 Q HA 0.237 4.585 4.340 0.013 0.000 0.290 50 Q C 1.252 177.272 176.000 0.033 0.000 1.049 50 Q CA 1.389 57.224 55.803 0.053 0.000 0.923 50 Q CB 0.204 28.957 28.738 0.026 0.000 1.183 50 Q HN 0.730 nan 8.270 nan 0.000 0.383 51 G N 3.576 112.395 108.800 0.031 0.000 2.199 51 G HA2 -0.326 3.642 3.960 0.013 0.000 0.254 51 G HA3 -0.326 3.642 3.960 0.013 0.000 0.254 51 G C 0.646 175.564 174.900 0.030 0.000 0.982 51 G CA 0.584 45.696 45.100 0.020 0.000 0.632 51 G HN 0.652 nan 8.290 nan 0.000 0.529 52 K N -1.085 119.351 120.400 0.059 0.000 2.450 52 K HA 0.635 4.962 4.320 0.013 0.000 0.206 52 K C 0.095 176.753 176.600 0.098 0.000 1.148 52 K CA 0.278 56.611 56.287 0.077 0.000 1.014 52 K CB 0.485 33.044 32.500 0.097 0.000 0.966 52 K HN 0.661 nan 8.250 nan 0.000 0.566 53 L N 0.769 122.050 121.223 0.097 0.000 2.591 53 L HA 0.370 4.718 4.340 0.013 0.000 0.257 53 L C -1.584 175.310 176.870 0.041 0.000 0.935 53 L CA -0.190 54.691 54.840 0.068 0.000 0.873 53 L CB 1.978 44.079 42.059 0.071 0.000 1.397 53 L HN 0.161 nan 8.230 nan 0.000 0.414 54 T N 1.114 115.674 114.554 0.011 0.000 2.895 54 T HA 0.867 5.225 4.350 0.013 0.000 0.283 54 T C -0.649 174.037 174.700 -0.023 0.000 1.014 54 T CA -0.776 61.319 62.100 -0.009 0.000 1.037 54 T CB 1.782 70.634 68.868 -0.028 0.000 1.006 54 T HN 0.470 nan 8.240 nan 0.000 0.468 55 V N 1.184 121.078 119.914 -0.034 0.000 2.604 55 V HA 0.867 4.995 4.120 0.013 0.000 0.305 55 V C 0.054 176.108 176.094 -0.067 0.000 1.043 55 V CA -0.814 61.458 62.300 -0.048 0.000 0.888 55 V CB 1.274 33.068 31.823 -0.050 0.000 0.995 55 V HN 1.393 nan 8.190 nan 0.000 0.429 56 A N 4.377 127.146 122.820 -0.085 0.000 2.515 56 A HA 0.939 5.267 4.320 0.013 0.000 0.296 56 A C -0.986 176.529 177.584 -0.115 0.000 1.094 56 A CA -0.844 51.128 52.037 -0.108 0.000 0.718 56 A CB 2.065 20.968 19.000 -0.161 0.000 1.307 56 A HN 0.732 nan 8.150 nan 0.000 0.408 57 K N 0.001 120.344 120.400 -0.095 0.000 2.427 57 K HA 0.615 4.943 4.320 0.013 0.000 0.252 57 K C -1.979 174.619 176.600 -0.003 0.000 0.931 57 K CA -0.553 55.709 56.287 -0.041 0.000 0.793 57 K CB 2.472 34.950 32.500 -0.036 0.000 1.211 57 K HN 0.489 nan 8.250 nan 0.000 0.426 58 L N 3.120 124.331 121.223 -0.020 0.000 2.342 58 L HA 0.355 4.703 4.340 0.013 0.000 0.276 58 L C -0.923 175.921 176.870 -0.043 0.000 0.997 58 L CA -0.421 54.367 54.840 -0.087 0.000 0.838 58 L CB 1.293 43.165 42.059 -0.312 0.000 1.224 58 L HN 0.536 nan 8.230 nan 0.000 0.416 59 N N 5.154 123.765 118.700 -0.149 0.000 2.401 59 N HA 0.082 4.830 4.740 0.013 0.000 0.255 59 N C 1.150 176.476 175.510 -0.306 0.000 1.110 59 N CA -0.116 52.584 53.050 -0.584 0.000 0.949 59 N CB 0.908 39.036 38.487 -0.598 0.000 1.110 59 N HN 0.837 nan 8.380 nan 0.000 0.490 60 I N 0.411 120.822 120.570 -0.265 0.000 2.830 60 I HA -0.013 4.165 4.170 0.013 0.000 0.263 60 I C 0.595 176.694 176.117 -0.030 0.000 1.230 60 I CA 0.734 62.000 61.300 -0.056 0.000 1.480 60 I CB 0.085 38.114 38.000 0.049 0.000 1.095 60 I HN 0.177 nan 8.210 nan 0.000 0.455 61 D N 1.357 121.705 120.400 -0.085 0.000 2.162 61 D HA -0.113 4.535 4.640 0.013 0.000 0.203 61 D C 2.218 178.507 176.300 -0.017 0.000 0.967 61 D CA 1.200 55.203 54.000 0.005 0.000 0.840 61 D CB -0.122 40.694 40.800 0.026 0.000 0.972 61 D HN 0.574 nan 8.370 nan 0.000 0.482 62 Q N -0.054 119.709 119.800 -0.061 0.000 2.212 62 Q HA 0.069 4.417 4.340 0.013 0.000 0.199 62 Q C 0.099 176.093 176.000 -0.010 0.000 0.950 62 Q CA 0.590 56.378 55.803 -0.025 0.000 0.863 62 Q CB 0.404 29.129 28.738 -0.022 0.000 0.944 62 Q HN 0.146 nan 8.270 nan 0.000 0.465 63 N N 1.036 119.722 118.700 -0.023 0.000 2.804 63 N HA 0.150 4.897 4.740 0.013 0.000 0.251 63 N C -2.371 173.146 175.510 0.012 0.000 1.250 63 N CA -0.907 52.140 53.050 -0.004 0.000 0.820 63 N CB 1.523 40.002 38.487 -0.014 0.000 1.156 63 N HN 0.086 nan 8.380 nan 0.000 0.512 64 P HA 0.084 nan 4.420 nan 0.000 0.249 64 P C 1.226 178.538 177.300 0.021 0.000 1.229 64 P CA 0.337 63.453 63.100 0.027 0.000 0.788 64 P CB 0.372 32.087 31.700 0.024 0.000 1.072 65 G N -0.024 108.784 108.800 0.012 0.000 2.453 65 G HA2 -0.111 3.857 3.960 0.013 0.000 0.215 65 G HA3 -0.111 3.857 3.960 0.013 0.000 0.215 65 G C 1.348 176.239 174.900 -0.015 0.000 1.147 65 G CA 0.775 45.873 45.100 -0.003 0.000 0.802 65 G HN 0.167 nan 8.290 nan 0.000 0.535 66 T N 1.615 116.164 114.554 -0.008 0.000 2.809 66 T HA 0.136 4.493 4.350 0.013 0.000 0.260 66 T C 2.859 177.595 174.700 0.059 0.000 1.039 66 T CA 1.200 63.279 62.100 -0.035 0.000 1.141 66 T CB -0.309 68.444 68.868 -0.193 0.000 0.869 66 T HN 0.309 nan 8.240 nan 0.000 0.437 67 A N 2.345 125.218 122.820 0.089 0.000 1.892 67 A HA -0.053 4.275 4.320 0.013 0.000 0.218 67 A C 0.124 177.669 177.584 -0.065 0.000 1.188 67 A CA 1.466 53.460 52.037 -0.071 0.000 0.631 67 A CB -1.702 17.263 19.000 -0.059 0.000 0.822 67 A HN 0.363 nan 8.150 nan 0.000 0.447 68 P HA -0.159 nan 4.420 nan 0.000 0.217 68 P C 1.013 178.259 177.300 -0.091 0.000 1.148 68 P CA 1.487 64.555 63.100 -0.053 0.000 0.828 68 P CB -0.084 31.593 31.700 -0.039 0.000 0.783 69 K N -2.009 118.314 120.400 -0.128 0.000 2.283 69 K HA -0.106 4.222 4.320 0.013 0.000 0.202 69 K C 1.054 177.370 176.600 -0.473 0.000 1.048 69 K CA 1.153 57.270 56.287 -0.283 0.000 0.948 69 K CB -0.295 31.999 32.500 -0.345 0.000 0.742 69 K HN 0.290 nan 8.250 nan 0.000 0.458 70 Y N -0.396 119.848 120.300 -0.092 0.000 2.507 70 Y HA 0.198 4.757 4.550 0.014 0.000 0.254 70 Y C 1.198 177.032 175.900 -0.111 0.000 1.171 70 Y CA 0.025 58.073 58.100 -0.088 0.000 1.238 70 Y CB 0.970 39.365 38.460 -0.109 0.000 1.148 70 Y HN 0.156 nan 8.280 nan 0.000 0.525 71 G N 1.239 110.017 108.800 -0.035 0.000 2.179 71 G HA2 -0.323 3.645 3.960 0.013 0.000 0.257 71 G HA3 -0.323 3.645 3.960 0.013 0.000 0.257 71 G C 0.134 175.005 174.900 -0.049 0.000 1.010 71 G CA 0.045 45.121 45.100 -0.040 0.000 0.736 71 G HN 0.358 nan 8.290 nan 0.000 0.513 72 I N -0.090 120.427 120.570 -0.089 0.000 2.598 72 I HA 0.134 4.311 4.170 0.013 0.000 0.284 72 I C 1.800 177.878 176.117 -0.065 0.000 1.140 72 I CA 0.021 61.245 61.300 -0.126 0.000 1.420 72 I CB 0.667 38.492 38.000 -0.293 0.000 1.387 72 I HN 0.162 nan 8.210 nan 0.000 0.553 73 R N 4.184 124.661 120.500 -0.037 0.000 2.254 73 R HA 0.276 4.624 4.340 0.013 0.000 0.193 73 R C 0.666 176.980 176.300 0.023 0.000 0.929 73 R CA -0.027 56.069 56.100 -0.006 0.000 1.038 73 R CB 0.550 30.848 30.300 -0.005 0.000 1.009 73 R HN 0.803 nan 8.270 nan 0.000 0.512 74 G N 1.098 109.912 108.800 0.025 0.000 2.677 74 G HA2 0.535 4.503 3.960 0.013 0.000 0.291 74 G HA3 0.535 4.503 3.960 0.013 0.000 0.291 74 G C -1.240 173.697 174.900 0.062 0.000 1.435 74 G CA -0.800 44.340 45.100 0.067 0.000 0.826 74 G HN 0.106 nan 8.290 nan 0.000 0.491 75 I N -1.343 119.281 120.570 0.090 0.000 2.740 75 I HA 0.760 4.938 4.170 0.013 0.000 0.303 75 I C -2.445 173.704 176.117 0.052 0.000 1.044 75 I CA -2.774 58.567 61.300 0.067 0.000 1.064 75 I CB 2.559 40.578 38.000 0.031 0.000 1.249 75 I HN 0.262 nan 8.210 nan 0.000 0.433 76 P HA 0.294 nan 4.420 nan 0.000 0.277 76 P C -0.796 176.543 177.300 0.064 0.000 1.240 76 P CA -0.080 63.064 63.100 0.075 0.000 0.798 76 P CB 1.228 32.959 31.700 0.052 0.000 0.979 77 T N 2.388 117.014 114.554 0.120 0.000 2.879 77 T HA 0.452 4.810 4.350 0.013 0.000 0.290 77 T C -0.216 174.591 174.700 0.178 0.000 0.993 77 T CA -0.437 61.713 62.100 0.084 0.000 0.975 77 T CB 0.573 69.448 68.868 0.011 0.000 0.981 77 T HN 0.189 nan 8.240 nan 0.000 0.439 78 L N 4.177 125.435 121.223 0.060 0.000 2.272 78 L HA 0.559 4.907 4.340 0.013 0.000 0.289 78 L C -0.512 176.417 176.870 0.099 0.000 1.032 78 L CA -0.767 54.117 54.840 0.074 0.000 0.810 78 L CB 0.887 42.894 42.059 -0.087 0.000 1.205 78 L HN 0.369 nan 8.230 nan 0.000 0.422 79 L N 4.774 126.135 121.223 0.230 0.000 2.296 79 L HA 0.426 4.774 4.340 0.013 0.000 0.286 79 L C -0.517 176.448 176.870 0.159 0.000 1.023 79 L CA -0.709 54.212 54.840 0.134 0.000 0.812 79 L CB 2.026 44.161 42.059 0.127 0.000 1.223 79 L HN 0.426 nan 8.230 nan 0.000 0.421 80 L N 4.174 125.447 121.223 0.083 0.000 2.255 80 L HA 0.464 4.812 4.340 0.013 0.000 0.289 80 L C -0.826 176.031 176.870 -0.023 0.000 1.046 80 L CA 0.366 55.272 54.840 0.111 0.000 0.816 80 L CB 0.209 42.347 42.059 0.131 0.000 1.197 80 L HN 0.204 nan 8.230 nan 0.000 0.427 81 F N 4.400 124.365 119.950 0.025 0.000 2.397 81 F HA 0.584 5.119 4.527 0.013 0.000 0.331 81 F C 0.337 176.136 175.800 -0.002 0.000 1.090 81 F CA -0.445 57.562 58.000 0.011 0.000 1.065 81 F CB 1.371 40.363 39.000 -0.013 0.000 1.184 81 F HN 0.321 nan 8.300 nan 0.000 0.499 82 K N 1.862 122.373 120.400 0.185 0.000 2.553 82 K HA 0.255 4.583 4.320 0.013 0.000 0.250 82 K C -0.991 175.676 176.600 0.112 0.000 0.953 82 K CA -0.815 55.536 56.287 0.107 0.000 0.800 82 K CB 1.297 33.826 32.500 0.049 0.000 1.243 82 K HN 0.604 nan 8.250 nan 0.000 0.435 83 N N 1.842 120.596 118.700 0.090 0.000 2.740 83 N HA -0.210 4.538 4.740 0.013 0.000 0.248 83 N C 0.454 176.031 175.510 0.113 0.000 1.062 83 N CA 1.539 54.636 53.050 0.078 0.000 0.704 83 N CB -1.189 37.333 38.487 0.057 0.000 0.968 83 N HN 1.113 nan 8.380 nan 0.000 0.547 84 G N -0.850 108.042 108.800 0.153 0.000 2.176 84 G HA2 -0.317 3.651 3.960 0.013 0.000 0.253 84 G HA3 -0.317 3.651 3.960 0.013 0.000 0.253 84 G C -0.175 174.923 174.900 0.331 0.000 0.979 84 G CA 0.962 46.176 45.100 0.190 0.000 0.641 84 G HN 0.921 nan 8.290 nan 0.000 0.530 85 E N -1.179 119.234 120.200 0.355 0.000 2.449 85 E HA 0.632 4.990 4.350 0.013 0.000 0.278 85 E C -0.594 176.049 176.600 0.071 0.000 0.992 85 E CA -1.138 55.461 56.400 0.331 0.000 0.807 85 E CB 1.577 31.392 29.700 0.192 0.000 1.350 85 E HN 0.311 nan 8.360 nan 0.000 0.462 86 V N 1.375 121.159 119.914 -0.217 0.000 2.529 86 V HA 0.192 4.320 4.120 0.013 0.000 0.292 86 V C 0.860 176.836 176.094 -0.196 0.000 1.028 86 V CA 0.924 62.921 62.300 -0.505 0.000 1.074 86 V CB 0.594 32.146 31.823 -0.451 0.000 0.958 86 V HN 0.900 nan 8.190 nan 0.000 0.481 87 A N 4.120 126.840 122.820 -0.167 0.000 2.014 87 A HA 0.752 5.079 4.320 0.013 0.000 0.210 87 A C 0.956 178.491 177.584 -0.081 0.000 1.188 87 A CA 0.895 52.879 52.037 -0.087 0.000 0.731 87 A CB 0.191 19.153 19.000 -0.063 0.000 0.858 87 A HN 1.237 nan 8.150 nan 0.000 0.464 88 A N -1.893 120.890 122.820 -0.063 0.000 2.586 88 A HA 0.591 4.919 4.320 0.013 0.000 0.290 88 A C -0.716 176.971 177.584 0.171 0.000 1.086 88 A CA -0.028 52.028 52.037 0.033 0.000 0.665 88 A CB 0.362 19.306 19.000 -0.094 0.000 1.279 88 A HN 1.520 nan 8.150 nan 0.000 0.423 89 C N -0.458 119.007 119.300 0.275 0.000 3.173 89 C HA 0.984 5.452 4.460 0.013 0.000 0.310 89 C C -1.062 173.956 174.990 0.048 0.000 1.306 89 C CA -0.912 58.203 59.018 0.161 0.000 1.426 89 C CB 1.241 28.996 27.740 0.025 0.000 1.800 89 C HN 1.385 nan 8.230 nan 0.000 0.470 90 K N 1.415 121.689 120.400 -0.210 0.000 2.507 90 K HA 0.736 5.064 4.320 0.013 0.000 0.251 90 K C -1.594 174.904 176.600 -0.170 0.000 0.943 90 K CA -0.435 55.668 56.287 -0.306 0.000 0.794 90 K CB 1.634 33.699 32.500 -0.725 0.000 1.188 90 K HN 0.836 nan 8.250 nan 0.000 0.428 91 V N 3.659 123.514 119.914 -0.099 0.000 2.427 91 V HA 0.865 4.993 4.120 0.013 0.000 0.286 91 V C 0.466 176.529 176.094 -0.052 0.000 1.034 91 V CA 0.361 62.627 62.300 -0.056 0.000 0.893 91 V CB 0.573 32.378 31.823 -0.031 0.000 0.982 91 V HN 1.029 nan 8.190 nan 0.000 0.452 92 G N 3.704 112.484 108.800 -0.033 0.000 2.699 92 G HA2 0.310 4.278 3.960 0.013 0.000 0.686 92 G HA3 0.310 4.278 3.960 0.013 0.000 0.686 92 G C -0.117 174.759 174.900 -0.040 0.000 1.301 92 G CA -0.385 44.702 45.100 -0.023 0.000 0.816 92 G HN 1.543 nan 8.290 nan 0.000 0.595 93 A N -0.138 122.667 122.820 -0.024 0.000 2.448 93 A HA 0.762 5.090 4.320 0.013 0.000 0.239 93 A C 0.423 177.982 177.584 -0.042 0.000 1.080 93 A CA 1.399 53.417 52.037 -0.031 0.000 0.779 93 A CB 0.110 19.101 19.000 -0.014 0.000 1.026 93 A HN 2.399 nan 8.150 nan 0.000 0.499 94 L N -0.925 120.270 121.223 -0.048 0.000 2.720 94 L HA 0.746 5.093 4.340 0.013 0.000 0.261 94 L C 0.077 176.927 176.870 -0.033 0.000 1.046 94 L CA -0.766 54.047 54.840 -0.046 0.000 0.886 94 L CB 0.587 42.602 42.059 -0.073 0.000 1.493 94 L HN 0.810 nan 8.230 nan 0.000 0.407 95 S N -0.795 114.894 115.700 -0.020 0.000 2.632 95 S HA 0.385 4.863 4.470 0.013 0.000 0.267 95 S C 0.885 175.481 174.600 -0.006 0.000 1.276 95 S CA -0.001 58.194 58.200 -0.009 0.000 0.998 95 S CB 1.146 64.347 63.200 0.001 0.000 0.953 95 S HN 0.888 nan 8.310 nan 0.000 0.547 96 K N 1.271 121.672 120.400 0.001 0.000 2.074 96 K HA -0.140 4.188 4.320 0.013 0.000 0.209 96 K C 2.051 178.671 176.600 0.034 0.000 1.048 96 K CA 1.711 58.007 56.287 0.015 0.000 0.926 96 K CB -1.213 31.300 32.500 0.022 0.000 0.713 96 K HN 0.859 nan 8.250 nan 0.000 0.444 97 G N 0.591 109.411 108.800 0.032 0.000 2.418 97 G HA2 -0.267 3.701 3.960 0.013 0.000 0.217 97 G HA3 -0.267 3.701 3.960 0.013 0.000 0.217 97 G C 1.319 176.249 174.900 0.050 0.000 1.158 97 G CA 0.560 45.686 45.100 0.043 0.000 0.771 97 G HN 0.420 nan 8.290 nan 0.000 0.545 98 Q N -0.765 119.056 119.800 0.036 0.000 2.124 98 Q HA -0.026 4.322 4.340 0.013 0.000 0.202 98 Q C 2.472 178.509 176.000 0.063 0.000 0.977 98 Q CA 0.954 56.782 55.803 0.041 0.000 0.850 98 Q CB -0.216 28.530 28.738 0.013 0.000 0.901 98 Q HN 0.424 nan 8.270 nan 0.000 0.429 99 L N 1.260 122.503 121.223 0.033 0.000 2.027 99 L HA -0.148 4.199 4.340 0.013 0.000 0.206 99 L C 1.823 178.748 176.870 0.092 0.000 1.074 99 L CA 1.813 56.676 54.840 0.038 0.000 0.745 99 L CB -0.304 41.738 42.059 -0.028 0.000 0.898 99 L HN -0.019 nan 8.230 nan 0.000 0.433 100 K N -0.294 120.155 120.400 0.081 0.000 2.074 100 K HA -0.226 4.102 4.320 0.013 0.000 0.209 100 K C 1.945 178.626 176.600 0.135 0.000 1.048 100 K CA 2.071 58.438 56.287 0.135 0.000 0.926 100 K CB -0.254 32.358 32.500 0.186 0.000 0.713 100 K HN 0.502 nan 8.250 nan 0.000 0.444 101 E N 0.168 120.438 120.200 0.118 0.000 2.077 101 E HA -0.203 4.155 4.350 0.013 0.000 0.193 101 E C 1.878 178.542 176.600 0.108 0.000 0.989 101 E CA 1.112 57.572 56.400 0.100 0.000 0.800 101 E CB -0.235 29.517 29.700 0.087 0.000 0.746 101 E HN 0.237 nan 8.360 nan 0.000 0.452 102 F N 1.681 121.626 119.950 -0.008 0.000 2.065 102 F HA -0.247 4.284 4.527 0.008 0.000 0.298 102 F C 1.938 177.720 175.800 -0.030 0.000 1.112 102 F CA 1.520 59.508 58.000 -0.021 0.000 1.212 102 F CB -0.181 38.799 39.000 -0.033 0.000 0.975 102 F HN -0.087 nan 8.300 nan 0.000 0.476 103 L N -0.124 121.111 121.223 0.019 0.000 2.027 103 L HA -0.215 4.132 4.340 0.013 0.000 0.206 103 L C 2.170 178.989 176.870 -0.086 0.000 1.074 103 L CA 1.498 56.268 54.840 -0.117 0.000 0.745 103 L CB -0.922 41.031 42.059 -0.177 0.000 0.898 103 L HN 0.082 nan 8.230 nan 0.000 0.433 104 D N 0.450 120.860 120.400 0.017 0.000 2.178 104 D HA -0.164 4.483 4.640 0.013 0.000 0.201 104 D C 2.204 178.486 176.300 -0.031 0.000 0.980 104 D CA 1.420 55.443 54.000 0.038 0.000 0.842 104 D CB -0.121 40.725 40.800 0.076 0.000 0.948 104 D HN 0.312 nan 8.370 nan 0.000 0.472 105 A N 0.431 123.203 122.820 -0.080 0.000 2.070 105 A HA -0.147 4.181 4.320 0.013 0.000 0.220 105 A C 1.892 179.383 177.584 -0.154 0.000 1.159 105 A CA 1.205 53.176 52.037 -0.110 0.000 0.656 105 A CB -0.137 18.786 19.000 -0.127 0.000 0.800 105 A HN 0.155 nan 8.150 nan 0.000 0.453 106 N N -1.594 116.978 118.700 -0.214 0.000 2.273 106 N HA 0.200 4.947 4.740 0.013 0.000 0.192 106 N C 0.632 176.071 175.510 -0.119 0.000 1.132 106 N CA 0.874 53.794 53.050 -0.216 0.000 0.887 106 N CB 0.363 38.621 38.487 -0.381 0.000 1.048 106 N HN 0.400 nan 8.380 nan 0.000 0.490 107 L N 0.000 121.178 121.223 -0.075 0.000 2.949 107 L HA 0.000 4.348 4.340 0.013 0.000 0.249 107 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 107 L CB 0.000 42.083 42.059 0.039 0.000 0.961 107 L HN 0.000 nan 8.230 nan 0.000 0.502