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 2wwm_1_D DATA FIRST_RESID 0 DATA SEQUENCE SRGIPPKIEA LPSDISIDEG KVLTVACAFT GEPTPEVTWS CGGRKIHSQE DATA SEQUENCE QGRFHIENTD DLTTLIIMDV QKQDGGLYTL SLGNEFGSDS ATVNIHIRSI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.574 174.600 -0.044 0.000 1.055 0 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 0 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 1 R N 2.307 122.762 120.500 -0.075 0.000 2.288 1 R HA 0.630 4.973 4.340 0.004 0.000 0.326 1 R C 0.075 176.226 176.300 -0.248 0.000 0.959 1 R CA 0.223 56.237 56.100 -0.144 0.000 0.834 1 R CB 0.809 31.039 30.300 -0.116 0.000 1.157 1 R HN 0.337 nan 8.270 nan 0.000 0.470 2 G N 4.603 113.102 108.800 -0.502 0.000 2.380 2 G HA2 0.310 4.272 3.960 0.004 0.000 0.242 2 G HA3 0.310 4.272 3.960 0.004 0.000 0.242 2 G C -0.343 174.118 174.900 -0.731 0.000 1.298 2 G CA -0.175 44.306 45.100 -1.030 0.000 0.878 2 G HN 0.614 nan 8.290 nan 0.000 0.542 3 I N 4.111 124.449 120.570 -0.386 0.000 2.447 3 I HA 0.248 4.421 4.170 0.004 0.000 0.287 3 I C -2.246 173.864 176.117 -0.012 0.000 1.023 3 I CA -2.321 58.882 61.300 -0.161 0.000 1.083 3 I CB 2.951 40.907 38.000 -0.075 0.000 1.245 3 I HN 0.293 nan 8.210 nan 0.000 0.434 4 P HA 0.126 nan 4.420 nan 0.000 0.269 4 P C -2.497 174.840 177.300 0.062 0.000 1.215 4 P CA -1.158 61.997 63.100 0.091 0.000 0.780 4 P CB -0.372 31.370 31.700 0.069 0.000 0.898 5 P HA 0.159 nan 4.420 nan 0.000 0.271 5 P C -0.693 176.624 177.300 0.027 0.000 1.216 5 P CA 0.150 63.272 63.100 0.037 0.000 0.776 5 P CB 0.317 32.002 31.700 -0.026 0.000 0.881 6 K N 3.575 124.011 120.400 0.059 0.000 2.541 6 K HA 0.427 4.750 4.320 0.004 0.000 0.250 6 K C -1.077 175.579 176.600 0.094 0.000 0.950 6 K CA -0.583 55.735 56.287 0.051 0.000 0.805 6 K CB 0.478 33.005 32.500 0.045 0.000 1.166 6 K HN 0.278 nan 8.250 nan 0.000 0.430 7 I N 4.626 125.229 120.570 0.056 0.000 2.471 7 I HA 0.089 4.262 4.170 0.004 0.000 0.286 7 I C 1.063 177.224 176.117 0.074 0.000 1.079 7 I CA -0.125 61.224 61.300 0.081 0.000 1.398 7 I CB 0.884 38.887 38.000 0.005 0.000 1.403 7 I HN 0.687 nan 8.210 nan 0.000 0.530 8 E N 4.466 124.722 120.200 0.093 0.000 4.452 8 E HA 0.302 4.655 4.350 0.004 0.000 0.538 8 E C 0.234 176.865 176.600 0.052 0.000 0.919 8 E CA -0.634 55.800 56.400 0.058 0.000 3.456 8 E CB 0.207 29.933 29.700 0.043 0.000 2.092 8 E HN 0.684 nan 8.360 nan 0.000 0.530 9 A N 1.020 123.868 122.820 0.046 0.000 2.451 9 A HA 0.274 4.596 4.320 0.004 0.000 0.266 9 A C -0.635 176.986 177.584 0.062 0.000 1.119 9 A CA 0.075 52.139 52.037 0.046 0.000 0.786 9 A CB -0.297 18.726 19.000 0.037 0.000 1.061 9 A HN 0.267 nan 8.150 nan 0.000 0.503 10 L N 5.113 126.373 121.223 0.062 0.000 2.341 10 L HA 0.679 5.021 4.340 0.004 0.000 0.278 10 L C -2.286 174.629 176.870 0.075 0.000 1.005 10 L CA -1.699 53.191 54.840 0.084 0.000 0.818 10 L CB 1.554 43.663 42.059 0.082 0.000 1.259 10 L HN 0.478 nan 8.230 nan 0.000 0.418 11 P HA 0.283 nan 4.420 nan 0.000 0.268 11 P C 0.141 177.487 177.300 0.078 0.000 1.205 11 P CA -0.162 62.981 63.100 0.071 0.000 0.771 11 P CB 0.909 32.650 31.700 0.068 0.000 0.858 12 S N 0.048 115.790 115.700 0.071 0.000 2.387 12 S HA -0.035 4.438 4.470 0.004 0.000 0.226 12 S C 0.137 174.791 174.600 0.090 0.000 1.026 12 S CA 1.128 59.373 58.200 0.075 0.000 0.972 12 S CB -0.257 62.983 63.200 0.067 0.000 0.814 12 S HN 0.630 nan 8.310 nan 0.000 0.477 13 D N -0.752 119.708 120.400 0.100 0.000 2.732 13 D HA 0.648 5.291 4.640 0.004 0.000 0.229 13 D C -0.758 175.615 176.300 0.121 0.000 1.152 13 D CA -0.555 53.529 54.000 0.140 0.000 0.854 13 D CB 2.048 42.986 40.800 0.230 0.000 1.590 13 D HN 0.223 nan 8.370 nan 0.000 0.468 14 I N -2.545 118.101 120.570 0.126 0.000 3.006 14 I HA 0.789 4.961 4.170 0.004 0.000 0.306 14 I C -1.227 174.964 176.117 0.124 0.000 1.250 14 I CA -0.697 60.656 61.300 0.088 0.000 0.996 14 I CB 2.366 40.377 38.000 0.019 0.000 1.261 14 I HN 0.197 nan 8.210 nan 0.000 0.442 15 S N 3.307 119.058 115.700 0.086 0.000 2.599 15 S HA 0.887 5.360 4.470 0.004 0.000 0.287 15 S C -1.023 173.594 174.600 0.028 0.000 1.105 15 S CA -0.557 57.697 58.200 0.089 0.000 0.899 15 S CB 2.344 65.596 63.200 0.086 0.000 1.100 15 S HN 0.684 nan 8.310 nan 0.000 0.482 16 I N 1.141 121.724 120.570 0.022 0.000 2.841 16 I HA 0.450 4.623 4.170 0.004 0.000 0.298 16 I C -1.990 174.128 176.117 0.001 0.000 1.304 16 I CA -0.448 60.848 61.300 -0.007 0.000 1.019 16 I CB 2.188 40.164 38.000 -0.039 0.000 1.282 16 I HN 0.490 nan 8.210 nan 0.000 0.432 17 D N 4.881 125.277 120.400 -0.007 0.000 2.256 17 D HA 0.206 4.848 4.640 0.004 0.000 0.250 17 D C -0.441 175.854 176.300 -0.009 0.000 1.093 17 D CA 0.012 54.009 54.000 -0.004 0.000 0.882 17 D CB 0.843 41.639 40.800 -0.006 0.000 1.185 17 D HN 0.501 nan 8.370 nan 0.000 0.437 18 E N 1.299 121.498 120.200 -0.001 0.000 2.652 18 E HA 0.047 4.400 4.350 0.004 0.000 0.255 18 E C 0.843 177.438 176.600 -0.010 0.000 0.952 18 E CA 0.718 57.117 56.400 -0.002 0.000 0.947 18 E CB 0.054 29.758 29.700 0.007 0.000 0.912 18 E HN 0.720 nan 8.360 nan 0.000 0.489 19 G N 3.660 112.449 108.800 -0.017 0.000 2.176 19 G HA2 -0.210 3.752 3.960 0.004 0.000 0.253 19 G HA3 -0.210 3.752 3.960 0.004 0.000 0.253 19 G C -0.026 174.857 174.900 -0.028 0.000 0.979 19 G CA 0.414 45.502 45.100 -0.020 0.000 0.641 19 G HN 0.488 nan 8.290 nan 0.000 0.530 20 K N -0.263 120.116 120.400 -0.035 0.000 2.245 20 K HA 0.749 5.071 4.320 0.004 0.000 0.234 20 K C 0.274 176.837 176.600 -0.061 0.000 1.021 20 K CA -0.856 55.407 56.287 -0.041 0.000 0.898 20 K CB 1.479 33.958 32.500 -0.034 0.000 1.163 20 K HN 0.158 nan 8.250 nan 0.000 0.459 21 V N 2.148 122.025 119.914 -0.062 0.000 2.406 21 V HA 0.204 4.327 4.120 0.004 0.000 0.272 21 V C -0.171 175.871 176.094 -0.086 0.000 1.043 21 V CA -0.805 61.447 62.300 -0.079 0.000 0.915 21 V CB 0.906 32.690 31.823 -0.066 0.000 0.988 21 V HN 0.448 nan 8.190 nan 0.000 0.466 22 L N 5.429 126.580 121.223 -0.120 0.000 2.325 22 L HA 0.805 5.147 4.340 0.004 0.000 0.278 22 L C 0.036 176.823 176.870 -0.138 0.000 1.023 22 L CA 0.620 55.385 54.840 -0.125 0.000 0.811 22 L CB 2.118 44.084 42.059 -0.154 0.000 1.249 22 L HN 0.731 nan 8.230 nan 0.000 0.431 23 T N 3.980 118.467 114.554 -0.112 0.000 2.921 23 T HA 0.597 4.950 4.350 0.004 0.000 0.297 23 T C -1.493 173.152 174.700 -0.091 0.000 1.013 23 T CA -0.449 61.587 62.100 -0.106 0.000 0.990 23 T CB 1.730 70.557 68.868 -0.068 0.000 1.023 23 T HN 0.502 nan 8.240 nan 0.000 0.447 24 V N 2.363 122.213 119.914 -0.106 0.000 2.623 24 V HA 0.860 4.982 4.120 0.004 0.000 0.304 24 V C -1.008 175.108 176.094 0.037 0.000 1.054 24 V CA -0.510 61.765 62.300 -0.042 0.000 0.882 24 V CB 1.250 33.037 31.823 -0.060 0.000 1.002 24 V HN 1.158 nan 8.190 nan 0.000 0.424 25 A N 5.314 128.185 122.820 0.085 0.000 2.340 25 A HA 0.907 5.230 4.320 0.004 0.000 0.331 25 A C -0.711 176.976 177.584 0.171 0.000 1.140 25 A CA -0.396 51.720 52.037 0.132 0.000 0.801 25 A CB 1.649 20.694 19.000 0.075 0.000 1.234 25 A HN 1.415 nan 8.150 nan 0.000 0.469 26 C N 1.376 120.804 119.300 0.214 0.000 2.782 26 C HA 0.774 5.237 4.460 0.004 0.000 0.328 26 C C 0.286 175.377 174.990 0.169 0.000 1.145 26 C CA 0.231 59.366 59.018 0.195 0.000 1.358 26 C CB 0.484 28.370 27.740 0.244 0.000 1.841 26 C HN 1.401 nan 8.230 nan 0.000 0.477 27 A N 3.818 126.686 122.820 0.080 0.000 2.264 27 A HA 1.014 5.337 4.320 0.004 0.000 0.304 27 A C -0.810 176.805 177.584 0.052 0.000 1.100 27 A CA -0.275 51.726 52.037 -0.059 0.000 0.839 27 A CB 0.549 19.500 19.000 -0.081 0.000 1.121 27 A HN 1.576 nan 8.150 nan 0.000 0.496 28 F N -1.742 118.213 119.950 0.008 0.000 2.693 28 F HA 0.722 5.251 4.527 0.003 0.000 0.309 28 F C -0.234 175.566 175.800 -0.000 0.000 1.129 28 F CA -0.397 57.600 58.000 -0.004 0.000 0.948 28 F CB 1.038 40.027 39.000 -0.018 0.000 1.315 28 F HN 0.707 nan 8.300 nan 0.000 0.447 29 T N -1.339 113.364 114.554 0.248 0.000 2.940 29 T HA 0.981 5.334 4.350 0.004 0.000 0.288 29 T C -0.317 174.506 174.700 0.205 0.000 1.045 29 T CA -0.617 61.574 62.100 0.153 0.000 1.018 29 T CB 1.511 70.418 68.868 0.065 0.000 1.151 29 T HN 2.150 nan 8.240 nan 0.000 0.529 30 G N -0.087 108.797 108.800 0.139 0.000 2.368 30 G HA2 0.420 4.382 3.960 0.004 0.000 0.301 30 G HA3 0.420 4.382 3.960 0.004 0.000 0.301 30 G C -2.039 172.922 174.900 0.101 0.000 1.640 30 G CA -0.827 44.344 45.100 0.118 0.000 0.941 30 G HN 0.812 nan 8.290 nan 0.000 0.695 31 E N 1.322 121.573 120.200 0.084 0.000 2.281 31 E HA 0.649 5.002 4.350 0.004 0.000 0.266 31 E C -2.560 174.139 176.600 0.165 0.000 0.893 31 E CA -1.682 54.767 56.400 0.081 0.000 0.798 31 E CB 2.827 32.536 29.700 0.016 0.000 1.245 31 E HN 0.336 nan 8.360 nan 0.000 0.410 32 P HA 0.100 nan 4.420 nan 0.000 0.272 32 P C -0.573 176.797 177.300 0.116 0.000 1.240 32 P CA -0.377 62.800 63.100 0.129 0.000 0.791 32 P CB 0.409 32.179 31.700 0.115 0.000 0.978 33 T N 3.292 117.910 114.554 0.106 0.000 2.709 33 T HA 0.033 4.385 4.350 0.004 0.000 0.269 33 T C -2.024 172.743 174.700 0.111 0.000 1.008 33 T CA -0.115 62.067 62.100 0.136 0.000 1.194 33 T CB -1.088 67.855 68.868 0.125 0.000 0.986 33 T HN 0.330 nan 8.240 nan 0.000 0.508 34 P HA 0.203 nan 4.420 nan 0.000 0.271 34 P C -0.013 177.235 177.300 -0.086 0.000 1.218 34 P CA -0.486 62.595 63.100 -0.031 0.000 0.780 34 P CB 0.551 32.164 31.700 -0.145 0.000 0.901 35 E N 1.348 121.489 120.200 -0.099 0.000 2.338 35 E HA 0.241 4.593 4.350 0.004 0.000 0.272 35 E C -0.982 175.502 176.600 -0.193 0.000 1.029 35 E CA -0.567 55.774 56.400 -0.099 0.000 0.872 35 E CB 0.528 30.188 29.700 -0.066 0.000 1.015 35 E HN 0.081 nan 8.360 nan 0.000 0.417 36 V N 4.167 123.979 119.914 -0.170 0.000 2.427 36 V HA 0.306 4.429 4.120 0.004 0.000 0.286 36 V C -0.183 175.826 176.094 -0.140 0.000 1.034 36 V CA -0.410 61.752 62.300 -0.230 0.000 0.893 36 V CB 1.721 33.455 31.823 -0.148 0.000 0.982 36 V HN 0.751 nan 8.190 nan 0.000 0.452 37 T N 3.945 118.372 114.554 -0.211 0.000 2.879 37 T HA 0.457 4.809 4.350 0.004 0.000 0.290 37 T C -1.062 173.533 174.700 -0.175 0.000 0.993 37 T CA -0.353 61.672 62.100 -0.124 0.000 0.975 37 T CB 0.928 69.725 68.868 -0.117 0.000 0.981 37 T HN 0.578 nan 8.240 nan 0.000 0.439 38 W N 2.448 123.725 121.300 -0.038 0.000 2.551 38 W HA 0.618 5.280 4.660 0.004 0.000 0.330 38 W C 0.487 176.992 176.519 -0.024 0.000 1.063 38 W CA -0.335 57.016 57.345 0.011 0.000 1.222 38 W CB 1.555 31.061 29.460 0.076 0.000 1.349 38 W HN 0.753 nan 8.180 nan 0.000 0.536 39 S N 1.342 117.187 115.700 0.243 0.000 2.618 39 S HA 0.755 5.228 4.470 0.004 0.000 0.277 39 S C -1.455 173.126 174.600 -0.031 0.000 1.138 39 S CA -0.974 57.262 58.200 0.060 0.000 0.844 39 S CB 1.979 65.171 63.200 -0.013 0.000 1.127 39 S HN 0.634 nan 8.310 nan 0.000 0.474 40 C N 0.875 120.058 119.300 -0.196 0.000 2.607 40 C HA 0.749 5.212 4.460 0.004 0.000 0.350 40 C C 1.109 175.957 174.990 -0.236 0.000 1.101 40 C CA 0.900 59.679 59.018 -0.399 0.000 1.282 40 C CB 0.087 27.341 27.740 -0.810 0.000 1.825 40 C HN 2.384 nan 8.230 nan 0.000 0.460 41 G N 3.728 112.424 108.800 -0.174 0.000 2.225 41 G HA2 0.163 4.126 3.960 0.004 0.000 0.267 41 G HA3 0.163 4.126 3.960 0.004 0.000 0.267 41 G C 1.363 176.215 174.900 -0.079 0.000 1.024 41 G CA 1.393 46.428 45.100 -0.108 0.000 0.784 41 G HN 2.830 nan 8.290 nan 0.000 0.507 42 G N -1.799 106.956 108.800 -0.074 0.000 2.176 42 G HA2 -0.233 3.730 3.960 0.004 0.000 0.253 42 G HA3 -0.233 3.730 3.960 0.004 0.000 0.253 42 G C 0.302 175.172 174.900 -0.050 0.000 0.979 42 G CA 0.868 45.936 45.100 -0.053 0.000 0.641 42 G HN 1.165 nan 8.290 nan 0.000 0.530 43 R N 0.246 120.708 120.500 -0.063 0.000 2.494 43 R HA 0.516 4.859 4.340 0.004 0.000 0.305 43 R C 0.182 176.449 176.300 -0.055 0.000 0.959 43 R CA -0.810 55.262 56.100 -0.046 0.000 0.864 43 R CB 1.736 32.009 30.300 -0.045 0.000 1.159 43 R HN 0.238 nan 8.270 nan 0.000 0.446 44 K N 3.168 123.539 120.400 -0.048 0.000 2.448 44 K HA 0.074 4.397 4.320 0.004 0.000 0.278 44 K C -0.107 176.412 176.600 -0.135 0.000 1.009 44 K CA -0.205 56.012 56.287 -0.118 0.000 0.995 44 K CB 0.550 32.908 32.500 -0.237 0.000 0.917 44 K HN 0.410 nan 8.250 nan 0.000 0.481 45 I N 5.662 126.173 120.570 -0.098 0.000 2.396 45 I HA 0.047 4.220 4.170 0.004 0.000 0.289 45 I C 0.290 176.323 176.117 -0.140 0.000 1.056 45 I CA -0.081 61.166 61.300 -0.088 0.000 1.365 45 I CB 0.487 38.503 38.000 0.028 0.000 1.407 45 I HN 0.620 nan 8.210 nan 0.000 0.509 46 H N 4.134 123.168 119.070 -0.060 0.000 2.594 46 H HA 0.115 4.674 4.556 0.004 0.000 0.304 46 H C 0.312 175.637 175.328 -0.005 0.000 1.068 46 H CA -0.283 55.754 56.048 -0.019 0.000 1.308 46 H CB 1.526 31.267 29.762 -0.034 0.000 1.409 46 H HN 0.503 nan 8.280 nan 0.000 0.460 47 S N 4.402 120.163 115.700 0.103 0.000 2.465 47 S HA 0.073 4.546 4.470 0.004 0.000 0.280 47 S C -0.071 174.579 174.600 0.084 0.000 1.232 47 S CA -0.438 57.812 58.200 0.084 0.000 1.066 47 S CB 0.156 63.419 63.200 0.105 0.000 0.929 47 S HN 0.580 nan 8.310 nan 0.000 0.494 48 Q N 3.017 122.836 119.800 0.032 0.000 2.359 48 Q HA 0.333 4.676 4.340 0.004 0.000 0.275 48 Q C 0.558 176.620 176.000 0.103 0.000 1.082 48 Q CA -0.804 55.031 55.803 0.053 0.000 0.849 48 Q CB 1.394 30.150 28.738 0.030 0.000 1.377 48 Q HN 0.794 nan 8.270 nan 0.000 0.452 49 E N 0.360 120.635 120.200 0.124 0.000 2.158 49 E HA -0.158 4.194 4.350 0.004 0.000 0.191 49 E C 1.303 178.012 176.600 0.182 0.000 0.982 49 E CA 1.043 57.542 56.400 0.166 0.000 0.823 49 E CB 0.460 30.218 29.700 0.098 0.000 0.766 49 E HN 0.491 nan 8.360 nan 0.000 0.468 50 Q N -0.472 119.395 119.800 0.112 0.000 2.134 50 Q HA 0.073 4.416 4.340 0.004 0.000 0.195 50 Q C 1.263 177.317 176.000 0.089 0.000 0.958 50 Q CA 0.665 56.521 55.803 0.090 0.000 0.840 50 Q CB 0.281 29.051 28.738 0.053 0.000 0.918 50 Q HN 0.147 nan 8.270 nan 0.000 0.467 51 G N 0.112 108.938 108.800 0.043 0.000 2.468 51 G HA2 -0.026 3.937 3.960 0.004 0.000 0.264 51 G HA3 -0.026 3.937 3.960 0.004 0.000 0.264 51 G C 0.473 175.368 174.900 -0.008 0.000 1.460 51 G CA -0.295 44.823 45.100 0.030 0.000 1.060 51 G HN 0.150 nan 8.290 nan 0.000 0.543 52 R N -1.524 118.978 120.500 0.003 0.000 2.308 52 R HA 0.190 4.533 4.340 0.004 0.000 0.202 52 R C -0.343 175.738 176.300 -0.365 0.000 0.898 52 R CA -0.060 55.972 56.100 -0.114 0.000 1.046 52 R CB 0.263 30.482 30.300 -0.134 0.000 1.026 52 R HN 0.278 nan 8.270 nan 0.000 0.512 53 F N 1.181 120.928 119.950 -0.339 0.000 2.415 53 F HA 0.334 4.864 4.527 0.004 0.000 0.348 53 F C 0.499 175.969 175.800 -0.550 0.000 1.119 53 F CA -0.512 57.305 58.000 -0.305 0.000 1.069 53 F CB 0.980 39.894 39.000 -0.143 0.000 1.124 53 F HN -0.103 nan 8.300 nan 0.000 0.472 54 H N 4.560 123.665 119.070 0.059 0.000 2.679 54 H HA 0.553 5.111 4.556 0.004 0.000 0.360 54 H C -0.892 174.433 175.328 -0.005 0.000 1.105 54 H CA -0.672 55.394 56.048 0.030 0.000 1.196 54 H CB 2.632 32.390 29.762 -0.007 0.000 1.636 54 H HN 0.481 nan 8.280 nan 0.000 0.531 55 I N 3.102 123.753 120.570 0.135 0.000 2.447 55 I HA 0.119 4.291 4.170 0.004 0.000 0.287 55 I C -0.474 175.722 176.117 0.131 0.000 1.023 55 I CA -0.670 60.690 61.300 0.100 0.000 1.083 55 I CB 1.917 39.995 38.000 0.130 0.000 1.245 55 I HN 0.345 nan 8.210 nan 0.000 0.434 56 E N 6.022 126.296 120.200 0.123 0.000 2.133 56 E HA 0.448 4.800 4.350 0.004 0.000 0.274 56 E C -1.170 175.526 176.600 0.159 0.000 0.930 56 E CA -0.740 55.730 56.400 0.117 0.000 0.770 56 E CB 1.802 31.549 29.700 0.079 0.000 1.104 56 E HN 0.396 nan 8.360 nan 0.000 0.403 57 N N 1.446 120.241 118.700 0.157 0.000 2.269 57 N HA 0.386 5.129 4.740 0.004 0.000 0.304 57 N C -0.117 175.485 175.510 0.154 0.000 1.072 57 N CA -0.328 52.841 53.050 0.198 0.000 0.802 57 N CB 2.237 40.846 38.487 0.203 0.000 1.348 57 N HN 0.577 nan 8.380 nan 0.000 0.484 58 T N -2.572 112.077 114.554 0.158 0.000 2.676 58 T HA 0.346 4.699 4.350 0.004 0.000 0.269 58 T C 0.348 175.122 174.700 0.123 0.000 0.952 58 T CA -0.381 61.778 62.100 0.097 0.000 1.040 58 T CB 0.857 69.743 68.868 0.031 0.000 1.352 58 T HN 0.071 nan 8.240 nan 0.000 0.554 59 D N 1.000 121.429 120.400 0.050 0.000 2.218 59 D HA 0.032 4.675 4.640 0.004 0.000 0.204 59 D C 0.877 177.123 176.300 -0.091 0.000 0.976 59 D CA 1.656 55.690 54.000 0.055 0.000 0.853 59 D CB -0.124 40.688 40.800 0.022 0.000 0.939 59 D HN 0.825 nan 8.370 nan 0.000 0.481 60 D N -1.514 118.664 120.400 -0.371 0.000 2.562 60 D HA 0.195 4.838 4.640 0.004 0.000 0.246 60 D C -0.118 175.536 176.300 -1.076 0.000 1.347 60 D CA -0.429 53.063 54.000 -0.847 0.000 0.800 60 D CB 0.087 40.652 40.800 -0.393 0.000 1.111 60 D HN 0.010 nan 8.370 nan 0.000 0.508 61 L N -0.040 120.781 121.223 -0.671 0.000 2.472 61 L HA 0.684 5.027 4.340 0.004 0.000 0.260 61 L C -1.532 175.461 176.870 0.204 0.000 0.963 61 L CA -0.175 54.540 54.840 -0.207 0.000 0.829 61 L CB 2.583 44.587 42.059 -0.091 0.000 1.348 61 L HN -0.034 nan 8.230 nan 0.000 0.408 62 T N 2.027 116.798 114.554 0.363 0.000 2.861 62 T HA 0.787 5.140 4.350 0.004 0.000 0.287 62 T C -1.018 173.893 174.700 0.351 0.000 1.003 62 T CA -0.165 62.189 62.100 0.423 0.000 0.977 62 T CB 1.060 70.259 68.868 0.551 0.000 0.996 62 T HN 0.695 nan 8.240 nan 0.000 0.448 63 T N 5.111 119.815 114.554 0.250 0.000 2.824 63 T HA 0.581 4.933 4.350 0.004 0.000 0.282 63 T C -1.053 173.644 174.700 -0.005 0.000 0.993 63 T CA -0.606 61.568 62.100 0.122 0.000 0.967 63 T CB 1.246 70.151 68.868 0.062 0.000 0.960 63 T HN 0.541 nan 8.240 nan 0.000 0.441 64 L N 4.856 125.947 121.223 -0.221 0.000 2.287 64 L HA 0.671 5.014 4.340 0.004 0.000 0.287 64 L C -1.253 175.445 176.870 -0.287 0.000 1.022 64 L CA -0.526 54.031 54.840 -0.473 0.000 0.814 64 L CB 0.354 41.731 42.059 -1.137 0.000 1.217 64 L HN 0.635 nan 8.230 nan 0.000 0.420 65 I N 6.444 126.913 120.570 -0.169 0.000 2.406 65 I HA 0.427 4.600 4.170 0.004 0.000 0.290 65 I C -0.701 175.308 176.117 -0.180 0.000 0.999 65 I CA -0.515 60.712 61.300 -0.122 0.000 1.124 65 I CB 1.828 39.821 38.000 -0.013 0.000 1.289 65 I HN 0.509 nan 8.210 nan 0.000 0.441 66 I N 6.433 126.836 120.570 -0.278 0.000 2.411 66 I HA 0.379 4.552 4.170 0.004 0.000 0.284 66 I C -0.210 175.731 176.117 -0.293 0.000 1.012 66 I CA -0.387 60.626 61.300 -0.477 0.000 1.119 66 I CB 1.598 39.229 38.000 -0.616 0.000 1.261 66 I HN 0.468 nan 8.210 nan 0.000 0.448 67 M N 4.148 123.614 119.600 -0.224 0.000 2.291 67 M HA 0.181 4.664 4.480 0.004 0.000 0.324 67 M C 0.708 176.929 176.300 -0.132 0.000 1.148 67 M CA -0.015 55.216 55.300 -0.115 0.000 1.104 67 M CB 0.340 32.927 32.600 -0.022 0.000 1.483 67 M HN 0.539 nan 8.290 nan 0.000 0.467 68 D N 1.463 121.815 120.400 -0.081 0.000 2.755 68 D HA -0.140 4.503 4.640 0.004 0.000 0.227 68 D C -1.070 175.187 176.300 -0.072 0.000 1.211 68 D CA 0.111 54.075 54.000 -0.059 0.000 0.663 68 D CB -0.232 40.548 40.800 -0.034 0.000 0.983 68 D HN 0.334 nan 8.370 nan 0.000 0.407 69 V N 1.635 121.495 119.914 -0.089 0.000 2.694 69 V HA -0.063 4.060 4.120 0.004 0.000 0.306 69 V C 1.093 177.170 176.094 -0.029 0.000 1.054 69 V CA 0.816 63.065 62.300 -0.086 0.000 1.161 69 V CB 1.161 32.933 31.823 -0.086 0.000 0.916 69 V HN 0.291 nan 8.190 nan 0.000 0.490 70 Q N 2.671 122.472 119.800 0.002 0.000 2.378 70 Q HA 0.410 4.752 4.340 0.004 0.000 0.276 70 Q C 0.795 176.825 176.000 0.050 0.000 1.083 70 Q CA -0.907 54.914 55.803 0.030 0.000 0.856 70 Q CB 1.851 30.617 28.738 0.046 0.000 1.383 70 Q HN 0.542 nan 8.270 nan 0.000 0.458 71 K N 0.405 120.834 120.400 0.049 0.000 2.148 71 K HA -0.198 4.124 4.320 0.004 0.000 0.204 71 K C 1.746 178.389 176.600 0.071 0.000 1.050 71 K CA 1.409 57.730 56.287 0.055 0.000 0.942 71 K CB 0.108 32.634 32.500 0.044 0.000 0.724 71 K HN 0.566 nan 8.250 nan 0.000 0.446 72 Q N 0.625 120.470 119.800 0.075 0.000 2.436 72 Q HA -0.126 4.216 4.340 0.004 0.000 0.209 72 Q C 0.340 176.415 176.000 0.124 0.000 0.965 72 Q CA 1.198 57.050 55.803 0.080 0.000 0.910 72 Q CB 0.102 28.880 28.738 0.067 0.000 0.980 72 Q HN 0.167 nan 8.270 nan 0.000 0.491 73 D N 1.617 122.117 120.400 0.167 0.000 2.277 73 D HA 0.034 4.677 4.640 0.004 0.000 0.208 73 D C 0.796 177.273 176.300 0.295 0.000 0.962 73 D CA 0.952 55.120 54.000 0.280 0.000 0.865 73 D CB -0.292 40.652 40.800 0.241 0.000 0.939 73 D HN 0.406 nan 8.370 nan 0.000 0.510 74 G N -0.618 108.290 108.800 0.180 0.000 2.544 74 G HA2 0.454 4.417 3.960 0.004 0.000 0.242 74 G HA3 0.454 4.417 3.960 0.004 0.000 0.242 74 G C 0.493 175.492 174.900 0.166 0.000 1.247 74 G CA 0.408 45.603 45.100 0.157 0.000 0.840 74 G HN 0.392 nan 8.290 nan 0.000 0.578 75 G N -0.638 108.251 108.800 0.149 0.000 2.369 75 G HA2 0.368 4.330 3.960 0.004 0.000 0.295 75 G HA3 0.368 4.330 3.960 0.004 0.000 0.295 75 G C -1.545 173.443 174.900 0.146 0.000 1.298 75 G CA -0.825 44.328 45.100 0.089 0.000 0.940 75 G HN 1.082 nan 8.290 nan 0.000 0.536 76 L N 0.915 122.173 121.223 0.058 0.000 2.315 76 L HA 0.684 5.027 4.340 0.004 0.000 0.283 76 L C -0.782 176.144 176.870 0.093 0.000 1.089 76 L CA -0.906 53.989 54.840 0.092 0.000 0.833 76 L CB -0.356 41.726 42.059 0.038 0.000 1.170 76 L HN 0.447 nan 8.230 nan 0.000 0.442 77 Y N 2.654 123.002 120.300 0.081 0.000 2.361 77 Y HA 0.528 5.080 4.550 0.004 0.000 0.332 77 Y C 0.627 176.630 175.900 0.172 0.000 1.101 77 Y CA -0.596 57.602 58.100 0.164 0.000 1.137 77 Y CB 1.737 40.346 38.460 0.249 0.000 1.207 77 Y HN 0.475 nan 8.280 nan 0.000 0.463 78 T N 4.842 119.549 114.554 0.256 0.000 2.792 78 T HA 0.358 4.710 4.350 0.004 0.000 0.280 78 T C -1.166 173.490 174.700 -0.073 0.000 0.990 78 T CA -0.575 61.574 62.100 0.081 0.000 0.960 78 T CB 0.771 69.637 68.868 -0.002 0.000 0.939 78 T HN 0.347 nan 8.240 nan 0.000 0.439 79 L N 3.678 124.679 121.223 -0.369 0.000 2.265 79 L HA 0.645 4.988 4.340 0.004 0.000 0.288 79 L C -0.246 176.355 176.870 -0.448 0.000 1.058 79 L CA 0.301 54.654 54.840 -0.812 0.000 0.809 79 L CB 0.715 42.109 42.059 -1.109 0.000 1.179 79 L HN 0.536 nan 8.230 nan 0.000 0.429 80 S N 5.415 120.868 115.700 -0.411 0.000 2.568 80 S HA 0.810 5.283 4.470 0.004 0.000 0.302 80 S C -0.784 173.626 174.600 -0.317 0.000 1.082 80 S CA -0.605 57.428 58.200 -0.278 0.000 1.009 80 S CB 1.537 64.623 63.200 -0.190 0.000 1.069 80 S HN 0.583 nan 8.310 nan 0.000 0.500 81 L N 1.310 122.377 121.223 -0.260 0.000 2.409 81 L HA 0.857 5.199 4.340 0.004 0.000 0.262 81 L C 0.067 176.832 176.870 -0.175 0.000 0.992 81 L CA -0.668 54.002 54.840 -0.282 0.000 0.817 81 L CB 2.408 44.262 42.059 -0.342 0.000 1.350 81 L HN 0.814 nan 8.230 nan 0.000 0.411 82 G N 1.013 109.722 108.800 -0.152 0.000 2.706 82 G HA2 0.644 4.606 3.960 0.004 0.000 0.297 82 G HA3 0.644 4.606 3.960 0.004 0.000 0.297 82 G C -1.705 173.157 174.900 -0.063 0.000 1.403 82 G CA -0.306 44.739 45.100 -0.092 0.000 0.954 82 G HN 0.642 nan 8.290 nan 0.000 0.500 83 N N -0.711 117.971 118.700 -0.030 0.000 3.439 83 N HA 0.256 4.998 4.740 0.004 0.000 0.313 83 N C 0.226 175.702 175.510 -0.057 0.000 1.598 83 N CA -0.723 52.322 53.050 -0.008 0.000 0.830 83 N CB 0.672 39.197 38.487 0.064 0.000 1.849 83 N HN 0.227 nan 8.380 nan 0.000 0.598 84 E N -1.018 119.109 120.200 -0.120 0.000 2.478 84 E HA 0.222 4.574 4.350 0.004 0.000 0.198 84 E C -0.265 175.921 176.600 -0.690 0.000 1.046 84 E CA 0.879 57.025 56.400 -0.424 0.000 0.870 84 E CB -0.376 28.983 29.700 -0.568 0.000 0.818 84 E HN 0.508 nan 8.360 nan 0.000 0.527 85 F N -1.315 118.628 119.950 -0.012 0.000 2.729 85 F HA 0.486 5.015 4.527 0.003 0.000 0.315 85 F C 0.929 176.720 175.800 -0.015 0.000 1.102 85 F CA 0.060 58.053 58.000 -0.010 0.000 1.204 85 F CB 1.236 40.233 39.000 -0.005 0.000 1.052 85 F HN 0.005 nan 8.300 nan 0.000 0.551 86 G N -0.038 108.811 108.800 0.081 0.000 2.339 86 G HA2 0.371 4.334 3.960 0.004 0.000 0.275 86 G HA3 0.371 4.334 3.960 0.004 0.000 0.275 86 G C -1.314 173.589 174.900 0.004 0.000 1.323 86 G CA -0.344 44.779 45.100 0.039 0.000 0.927 86 G HN 0.265 nan 8.290 nan 0.000 0.486 87 S N -0.885 114.809 115.700 -0.011 0.000 2.638 87 S HA 0.859 5.332 4.470 0.004 0.000 0.274 87 S C -1.590 172.984 174.600 -0.042 0.000 1.157 87 S CA -0.445 57.731 58.200 -0.041 0.000 0.826 87 S CB 2.817 65.986 63.200 -0.053 0.000 1.139 87 S HN 1.134 nan 8.310 nan 0.000 0.474 88 D N -0.659 119.699 120.400 -0.070 0.000 2.623 88 D HA 0.706 5.349 4.640 0.004 0.000 0.241 88 D C -1.592 174.647 176.300 -0.101 0.000 1.241 88 D CA 0.032 53.991 54.000 -0.067 0.000 0.788 88 D CB 2.368 43.138 40.800 -0.050 0.000 1.413 88 D HN 0.760 nan 8.370 nan 0.000 0.429 89 S N 0.842 116.490 115.700 -0.086 0.000 2.537 89 S HA 0.920 5.392 4.470 0.004 0.000 0.270 89 S C -1.815 172.739 174.600 -0.078 0.000 1.142 89 S CA 0.011 58.150 58.200 -0.103 0.000 0.870 89 S CB 1.169 64.319 63.200 -0.083 0.000 1.112 89 S HN 0.987 nan 8.310 nan 0.000 0.466 90 A N 1.815 124.581 122.820 -0.091 0.000 2.608 90 A HA 0.882 5.205 4.320 0.004 0.000 0.292 90 A C -0.351 177.217 177.584 -0.027 0.000 1.066 90 A CA -0.264 51.745 52.037 -0.047 0.000 0.676 90 A CB 1.141 20.120 19.000 -0.035 0.000 1.277 90 A HN 1.761 nan 8.150 nan 0.000 0.413 91 T N -1.920 112.648 114.554 0.024 0.000 2.924 91 T HA 0.763 5.116 4.350 0.004 0.000 0.291 91 T C -1.043 173.722 174.700 0.109 0.000 1.045 91 T CA -0.645 61.500 62.100 0.075 0.000 1.015 91 T CB 1.451 70.359 68.868 0.066 0.000 1.103 91 T HN 2.024 nan 8.240 nan 0.000 0.496 92 V N 1.973 121.988 119.914 0.169 0.000 2.686 92 V HA 0.566 4.689 4.120 0.004 0.000 0.306 92 V C -1.210 174.963 176.094 0.132 0.000 1.065 92 V CA -0.938 61.449 62.300 0.145 0.000 0.894 92 V CB 1.871 33.794 31.823 0.167 0.000 1.004 92 V HN 1.031 nan 8.190 nan 0.000 0.424 93 N N 6.295 125.024 118.700 0.049 0.000 2.406 93 N HA 0.396 5.138 4.740 0.004 0.000 0.251 93 N C -0.547 174.825 175.510 -0.230 0.000 1.069 93 N CA -0.124 52.886 53.050 -0.066 0.000 0.947 93 N CB 0.585 39.009 38.487 -0.105 0.000 1.111 93 N HN 0.701 nan 8.380 nan 0.000 0.497 94 I N 4.261 124.745 120.570 -0.142 0.000 2.371 94 I HA 0.119 4.292 4.170 0.004 0.000 0.290 94 I C 0.410 176.386 176.117 -0.236 0.000 1.028 94 I CA -0.398 60.798 61.300 -0.174 0.000 1.345 94 I CB 0.518 38.404 38.000 -0.189 0.000 1.407 94 I HN 0.299 nan 8.210 nan 0.000 0.501 95 H N 6.717 125.807 119.070 0.034 0.000 2.492 95 H HA 0.473 5.032 4.556 0.005 0.000 0.345 95 H C -0.493 174.847 175.328 0.020 0.000 1.136 95 H CA -0.673 55.396 56.048 0.035 0.000 1.202 95 H CB 2.565 32.343 29.762 0.027 0.000 1.524 95 H HN 0.291 nan 8.280 nan 0.000 0.506 96 I N 3.126 123.786 120.570 0.150 0.000 2.428 96 I HA 0.196 4.369 4.170 0.004 0.000 0.279 96 I C 0.550 176.709 176.117 0.070 0.000 1.040 96 I CA -0.525 60.825 61.300 0.083 0.000 1.171 96 I CB 0.358 38.396 38.000 0.064 0.000 1.312 96 I HN 0.353 nan 8.210 nan 0.000 0.470 97 R N 3.222 123.753 120.500 0.052 0.000 2.473 97 R HA 0.072 4.414 4.340 0.004 0.000 0.315 97 R C 0.991 177.304 176.300 0.022 0.000 0.972 97 R CA 0.008 56.125 56.100 0.029 0.000 1.047 97 R CB 0.471 30.780 30.300 0.015 0.000 0.932 97 R HN 0.474 nan 8.270 nan 0.000 0.411 98 S N 2.195 117.907 115.700 0.021 0.000 2.558 98 S HA 0.027 4.500 4.470 0.004 0.000 0.217 98 S C 0.705 175.312 174.600 0.011 0.000 0.975 98 S CA 0.171 58.382 58.200 0.017 0.000 0.912 98 S CB -0.186 63.026 63.200 0.020 0.000 0.776 98 S HN 0.587 nan 8.310 nan 0.000 0.526 99 I N 0.000 120.574 120.570 0.007 0.000 2.984 99 I HA 0.000 4.173 4.170 0.004 0.000 0.288 99 I CA 0.000 61.302 61.300 0.004 0.000 1.566 99 I CB 0.000 38.002 38.000 0.003 0.000 1.214 99 I HN 0.000 nan 8.210 nan 0.000 0.494