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 1ep8_1_B DATA FIRST_RESID 1 DATA SEQUENCE GGSVIVIDSK AAWDAQLAKG KEEHKPIVVA FTATWCGPCK MIAPLFETLS DATA SEQUENCE NDYAGKVIFL KVDVDAVAAV AEAAGITAMP TFHVYKDGVK ADDLVGASQD DATA SEQUENCE KLKALVAKHA AA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 G N -0.464 108.316 108.800 -0.034 0.000 2.582 2 G HA2 -0.046 3.915 3.960 0.000 0.000 0.288 2 G HA3 -0.046 3.915 3.960 0.000 0.000 0.288 2 G C 1.042 175.899 174.900 -0.073 0.000 1.247 2 G CA 1.018 46.072 45.100 -0.077 0.000 0.972 2 G HN 1.820 nan 8.290 nan 0.000 0.557 3 S N -0.102 115.527 115.700 -0.119 0.000 2.582 3 S HA 0.411 4.882 4.470 0.000 0.000 0.234 3 S C 0.684 175.264 174.600 -0.034 0.000 0.961 3 S CA 0.289 58.444 58.200 -0.075 0.000 0.953 3 S CB 0.536 63.683 63.200 -0.088 0.000 0.800 3 S HN 0.764 nan 8.310 nan 0.000 0.471 4 V N 2.899 122.798 119.914 -0.024 0.000 2.585 4 V HA 0.122 4.242 4.120 0.000 0.000 0.296 4 V C 0.223 176.372 176.094 0.091 0.000 1.035 4 V CA 0.177 62.523 62.300 0.077 0.000 1.084 4 V CB 0.207 32.126 31.823 0.159 0.000 0.953 4 V HN 0.389 nan 8.190 nan 0.000 0.483 5 I N 5.431 126.069 120.570 0.113 0.000 2.331 5 I HA 0.330 4.500 4.170 0.000 0.000 0.292 5 I C 0.001 176.170 176.117 0.087 0.000 0.998 5 I CA -0.282 61.066 61.300 0.080 0.000 1.267 5 I CB 1.710 39.749 38.000 0.064 0.000 1.386 5 I HN 0.499 nan 8.210 nan 0.000 0.476 6 V N 7.873 127.825 119.914 0.062 0.000 2.407 6 V HA 0.433 4.553 4.120 0.000 0.000 0.278 6 V C -0.237 175.885 176.094 0.046 0.000 1.037 6 V CA -0.425 61.906 62.300 0.052 0.000 0.900 6 V CB 1.220 33.064 31.823 0.035 0.000 0.983 6 V HN 0.449 nan 8.190 nan 0.000 0.459 7 I N 6.937 127.537 120.570 0.049 0.000 2.371 7 I HA 0.418 4.588 4.170 0.000 0.000 0.290 7 I C 0.695 176.832 176.117 0.034 0.000 1.028 7 I CA -0.073 61.267 61.300 0.067 0.000 1.345 7 I CB 1.363 39.442 38.000 0.131 0.000 1.407 7 I HN 0.893 nan 8.210 nan 0.000 0.501 8 D N 2.248 122.669 120.400 0.036 0.000 2.469 8 D HA 0.137 4.778 4.640 0.000 0.000 0.213 8 D C 0.014 176.325 176.300 0.018 0.000 1.135 8 D CA -0.059 53.952 54.000 0.018 0.000 0.834 8 D CB 0.258 41.068 40.800 0.016 0.000 1.009 8 D HN 0.370 nan 8.370 nan 0.000 0.507 9 S N -1.496 114.225 115.700 0.036 0.000 2.588 9 S HA 0.401 4.872 4.470 0.000 0.000 0.269 9 S C 0.388 175.027 174.600 0.066 0.000 1.157 9 S CA -0.807 57.413 58.200 0.034 0.000 0.824 9 S CB 2.432 65.652 63.200 0.034 0.000 1.126 9 S HN -0.100 nan 8.310 nan 0.000 0.464 10 K N 1.299 121.728 120.400 0.048 0.000 2.147 10 K HA 0.164 4.484 4.320 0.000 0.000 0.205 10 K C 1.987 178.680 176.600 0.156 0.000 1.049 10 K CA 2.063 58.401 56.287 0.085 0.000 0.936 10 K CB -0.965 31.557 32.500 0.036 0.000 0.722 10 K HN 0.776 nan 8.250 nan 0.000 0.446 11 A N 0.468 123.345 122.820 0.095 0.000 1.930 11 A HA 0.032 4.352 4.320 0.000 0.000 0.217 11 A C 2.364 179.996 177.584 0.079 0.000 1.175 11 A CA 1.740 53.823 52.037 0.077 0.000 0.627 11 A CB -0.913 18.114 19.000 0.045 0.000 0.815 11 A HN 0.436 nan 8.150 nan 0.000 0.443 12 A N -1.137 121.738 122.820 0.092 0.000 1.929 12 A HA -0.121 4.200 4.320 0.000 0.000 0.216 12 A C 2.073 179.717 177.584 0.099 0.000 1.176 12 A CA 1.211 53.292 52.037 0.074 0.000 0.628 12 A CB -0.857 18.186 19.000 0.071 0.000 0.816 12 A HN 0.872 nan 8.150 nan 0.000 0.444 13 W N 1.332 122.602 121.300 -0.050 0.000 2.335 13 W HA -0.194 4.467 4.660 0.000 0.000 0.311 13 W C 0.935 177.403 176.519 -0.086 0.000 1.213 13 W CA 2.091 59.389 57.345 -0.077 0.000 1.274 13 W CB -0.350 29.066 29.460 -0.074 0.000 1.148 13 W HN 0.385 nan 8.180 nan 0.000 0.498 14 D N 0.609 121.028 120.400 0.031 0.000 2.144 14 D HA -0.124 4.516 4.640 0.000 0.000 0.199 14 D C 2.388 178.598 176.300 -0.150 0.000 0.984 14 D CA 1.943 55.886 54.000 -0.095 0.000 0.834 14 D CB -0.702 40.124 40.800 0.043 0.000 0.955 14 D HN 0.201 nan 8.370 nan 0.000 0.465 15 A N 0.950 123.718 122.820 -0.086 0.000 1.902 15 A HA -0.190 4.130 4.320 0.000 0.000 0.217 15 A C 2.115 179.622 177.584 -0.128 0.000 1.181 15 A CA 1.200 53.188 52.037 -0.082 0.000 0.623 15 A CB -0.331 18.647 19.000 -0.037 0.000 0.818 15 A HN 0.090 nan 8.150 nan 0.000 0.443 16 Q N -0.218 119.479 119.800 -0.173 0.000 2.079 16 Q HA -0.033 4.307 4.340 0.000 0.000 0.200 16 Q C 2.205 178.034 176.000 -0.284 0.000 0.974 16 Q CA 0.962 56.644 55.803 -0.202 0.000 0.840 16 Q CB -0.464 28.155 28.738 -0.199 0.000 0.898 16 Q HN 0.675 nan 8.270 nan 0.000 0.430 17 L N 0.083 121.040 121.223 -0.444 0.000 2.046 17 L HA -0.144 4.196 4.340 0.000 0.000 0.208 17 L C 2.412 179.126 176.870 -0.261 0.000 1.077 17 L CA 1.245 55.818 54.840 -0.446 0.000 0.747 17 L CB -0.833 40.849 42.059 -0.629 0.000 0.896 17 L HN 0.135 nan 8.230 nan 0.000 0.432 18 A N 0.276 122.971 122.820 -0.209 0.000 1.902 18 A HA -0.265 4.055 4.320 0.000 0.000 0.217 18 A C 2.416 179.923 177.584 -0.128 0.000 1.181 18 A CA 2.008 53.960 52.037 -0.142 0.000 0.623 18 A CB -0.457 18.481 19.000 -0.103 0.000 0.818 18 A HN 0.332 nan 8.150 nan 0.000 0.443 19 K N -0.641 119.688 120.400 -0.119 0.000 2.032 19 K HA -0.132 4.188 4.320 0.000 0.000 0.209 19 K C 2.057 178.597 176.600 -0.100 0.000 1.048 19 K CA 1.565 57.799 56.287 -0.089 0.000 0.927 19 K CB -0.635 31.823 32.500 -0.071 0.000 0.712 19 K HN 0.373 nan 8.250 nan 0.000 0.441 20 G N 1.338 110.064 108.800 -0.123 0.000 2.469 20 G HA2 -0.318 3.643 3.960 0.000 0.000 0.220 20 G HA3 -0.318 3.643 3.960 0.000 0.000 0.220 20 G C 1.498 176.296 174.900 -0.171 0.000 1.136 20 G CA 1.179 46.208 45.100 -0.118 0.000 0.759 20 G HN 0.375 nan 8.290 nan 0.000 0.562 21 K N 0.174 120.448 120.400 -0.210 0.000 2.031 21 K HA -0.008 4.312 4.320 0.000 0.000 0.205 21 K C 2.363 178.680 176.600 -0.471 0.000 1.049 21 K CA 1.296 57.380 56.287 -0.337 0.000 0.939 21 K CB -0.136 32.228 32.500 -0.226 0.000 0.717 21 K HN 0.331 nan 8.250 nan 0.000 0.438 22 E N 0.642 120.712 120.200 -0.217 0.000 2.058 22 E HA -0.199 4.151 4.350 0.000 0.000 0.194 22 E C 1.517 178.126 176.600 0.015 0.000 0.997 22 E CA 1.654 58.001 56.400 -0.088 0.000 0.801 22 E CB 0.154 29.831 29.700 -0.038 0.000 0.746 22 E HN 0.305 nan 8.360 nan 0.000 0.450 23 E N -1.013 119.174 120.200 -0.022 0.000 2.478 23 E HA -0.047 4.303 4.350 0.000 0.000 0.194 23 E C -0.568 176.108 176.600 0.125 0.000 1.045 23 E CA 0.071 56.506 56.400 0.059 0.000 0.868 23 E CB 0.108 29.818 29.700 0.016 0.000 0.885 23 E HN 0.356 nan 8.360 nan 0.000 0.505 24 H N 0.180 119.247 119.070 -0.005 0.000 2.527 24 H HA -0.174 4.383 4.556 0.000 0.000 0.321 24 H C -0.747 174.585 175.328 0.007 0.000 1.092 24 H CA 0.867 56.916 56.048 0.001 0.000 1.118 24 H CB -1.202 28.563 29.762 0.005 0.000 1.536 24 H HN -0.030 nan 8.280 nan 0.000 0.407 25 K N 1.418 121.850 120.400 0.054 0.000 2.292 25 K HA 0.334 4.654 4.320 0.000 0.000 0.257 25 K C -2.409 174.196 176.600 0.008 0.000 0.940 25 K CA -2.044 54.268 56.287 0.042 0.000 0.811 25 K CB 1.788 34.308 32.500 0.033 0.000 1.120 25 K HN -0.021 nan 8.250 nan 0.000 0.428 26 P HA 0.128 nan 4.420 nan 0.000 0.269 26 P C -0.628 176.628 177.300 -0.074 0.000 1.215 26 P CA -0.007 63.075 63.100 -0.031 0.000 0.780 26 P CB 0.631 32.316 31.700 -0.026 0.000 0.898 27 I N 1.102 121.629 120.570 -0.072 0.000 2.406 27 I HA 0.308 4.478 4.170 0.000 0.000 0.290 27 I C -0.158 175.905 176.117 -0.090 0.000 0.999 27 I CA -1.028 60.221 61.300 -0.084 0.000 1.124 27 I CB 2.134 40.108 38.000 -0.044 0.000 1.289 27 I HN 0.039 nan 8.210 nan 0.000 0.441 28 V N 8.204 127.968 119.914 -0.250 0.000 2.398 28 V HA 0.561 4.681 4.120 0.000 0.000 0.286 28 V C -0.597 175.576 176.094 0.132 0.000 1.026 28 V CA -0.263 61.948 62.300 -0.147 0.000 0.868 28 V CB 1.856 33.407 31.823 -0.453 0.000 0.982 28 V HN 0.435 nan 8.190 nan 0.000 0.443 29 V N 6.446 126.528 119.914 0.279 0.000 2.495 29 V HA 0.803 4.923 4.120 0.000 0.000 0.298 29 V C 0.360 176.453 176.094 -0.002 0.000 1.031 29 V CA -0.321 62.083 62.300 0.173 0.000 0.871 29 V CB 1.491 33.367 31.823 0.090 0.000 0.988 29 V HN 1.103 nan 8.190 nan 0.000 0.432 30 A N 4.641 127.299 122.820 -0.270 0.000 2.271 30 A HA 0.832 5.152 4.320 0.000 0.000 0.317 30 A C -0.941 176.240 177.584 -0.673 0.000 1.245 30 A CA -0.282 51.349 52.037 -0.677 0.000 0.857 30 A CB 0.143 18.428 19.000 -1.191 0.000 1.175 30 A HN 0.642 nan 8.150 nan 0.000 0.512 31 F N 2.502 122.138 119.950 -0.524 0.000 2.361 31 F HA 0.491 5.018 4.527 0.000 0.000 0.364 31 F C 1.133 176.678 175.800 -0.426 0.000 1.120 31 F CA 0.210 57.968 58.000 -0.403 0.000 1.102 31 F CB 1.913 40.676 39.000 -0.394 0.000 1.183 31 F HN 0.667 nan 8.300 nan 0.000 0.476 32 T N 0.187 114.607 114.554 -0.223 0.000 2.773 32 T HA 0.969 5.319 4.350 0.000 0.000 0.278 32 T C -0.803 173.690 174.700 -0.345 0.000 1.011 32 T CA -1.089 60.835 62.100 -0.293 0.000 1.014 32 T CB 2.015 70.722 68.868 -0.269 0.000 1.293 32 T HN 0.722 nan 8.240 nan 0.000 0.554 33 A N -0.160 122.353 122.820 -0.511 0.000 2.604 33 A HA 0.654 4.975 4.320 0.000 0.000 0.295 33 A C 0.865 178.062 177.584 -0.644 0.000 1.067 33 A CA -0.472 51.144 52.037 -0.700 0.000 0.683 33 A CB 0.715 18.845 19.000 -1.450 0.000 1.281 33 A HN 0.794 nan 8.150 nan 0.000 0.407 34 T N 1.051 115.339 114.554 -0.443 0.000 2.720 34 T HA -0.141 4.209 4.350 0.000 0.000 0.268 34 T C 1.455 176.047 174.700 -0.179 0.000 1.037 34 T CA 2.251 64.223 62.100 -0.213 0.000 1.144 34 T CB -0.327 68.518 68.868 -0.038 0.000 0.864 34 T HN 0.845 nan 8.240 nan 0.000 0.444 35 W N 0.547 121.839 121.300 -0.013 0.000 3.077 35 W HA 0.353 5.014 4.660 0.000 0.000 0.245 35 W C 0.557 177.070 176.519 -0.011 0.000 1.316 35 W CA -1.116 56.222 57.345 -0.011 0.000 1.537 35 W CB -1.277 28.175 29.460 -0.013 0.000 1.131 35 W HN 0.151 nan 8.180 nan 0.000 0.695 36 C N 3.823 122.912 119.300 -0.351 0.000 2.349 36 C HA 0.531 4.991 4.460 0.000 0.000 0.348 36 C C 2.101 177.042 174.990 -0.081 0.000 1.223 36 C CA 0.541 59.419 59.018 -0.234 0.000 1.746 36 C CB -0.242 27.203 27.740 -0.492 0.000 2.360 36 C HN 0.481 nan 8.230 nan 0.000 0.533 37 G N 6.684 115.496 108.800 0.021 0.000 2.524 37 G HA2 -0.075 3.886 3.960 0.000 0.000 0.215 37 G HA3 -0.075 3.886 3.960 0.000 0.000 0.215 37 G C -0.610 174.294 174.900 0.008 0.000 1.239 37 G CA 0.939 46.054 45.100 0.024 0.000 0.798 37 G HN 0.608 nan 8.290 nan 0.000 0.557 38 P HA -0.089 nan 4.420 nan 0.000 0.217 38 P C 1.882 179.189 177.300 0.012 0.000 1.148 38 P CA 1.125 64.239 63.100 0.024 0.000 0.834 38 P CB -0.159 31.563 31.700 0.035 0.000 0.783 39 C N -0.609 118.669 119.300 -0.036 0.000 2.413 39 C HA -0.157 4.303 4.460 0.000 0.000 0.276 39 C C 2.418 177.392 174.990 -0.027 0.000 1.236 39 C CA 1.112 60.092 59.018 -0.064 0.000 1.735 39 C CB -1.499 26.142 27.740 -0.165 0.000 2.031 39 C HN 0.276 nan 8.230 nan 0.000 0.474 40 K N 0.941 121.325 120.400 -0.027 0.000 2.211 40 K HA -0.125 4.195 4.320 0.000 0.000 0.203 40 K C 2.011 178.624 176.600 0.023 0.000 1.050 40 K CA 1.377 57.661 56.287 -0.005 0.000 0.945 40 K CB -0.290 32.206 32.500 -0.007 0.000 0.732 40 K HN 0.706 nan 8.250 nan 0.000 0.451 41 M N -0.309 119.309 119.600 0.029 0.000 2.254 41 M HA -0.018 4.463 4.480 0.000 0.000 0.265 41 M C 1.743 178.078 176.300 0.058 0.000 1.066 41 M CA 1.575 56.899 55.300 0.041 0.000 1.123 41 M CB 0.054 32.678 32.600 0.039 0.000 1.388 41 M HN 0.074 nan 8.290 nan 0.000 0.425 42 I N 0.849 121.466 120.570 0.079 0.000 3.783 42 I HA 0.280 4.450 4.170 0.000 0.000 0.310 42 I C 2.209 178.411 176.117 0.142 0.000 1.274 42 I CA 0.520 61.887 61.300 0.113 0.000 1.294 42 I CB -0.157 37.942 38.000 0.164 0.000 1.051 42 I HN 0.326 nan 8.210 nan 0.000 0.435 43 A N 1.863 124.752 122.820 0.115 0.000 1.892 43 A HA -0.106 4.214 4.320 0.000 0.000 0.218 43 A C 0.012 177.698 177.584 0.170 0.000 1.188 43 A CA 2.071 54.193 52.037 0.142 0.000 0.631 43 A CB -2.151 16.896 19.000 0.078 0.000 0.822 43 A HN 0.375 nan 8.150 nan 0.000 0.447 44 P HA -0.162 nan 4.420 nan 0.000 0.215 44 P C 1.778 179.131 177.300 0.088 0.000 1.153 44 P CA 0.751 63.899 63.100 0.081 0.000 0.853 44 P CB -0.145 31.586 31.700 0.053 0.000 0.788 45 L N -1.818 119.469 121.223 0.106 0.000 2.017 45 L HA -0.187 4.153 4.340 0.000 0.000 0.208 45 L C 2.277 179.230 176.870 0.139 0.000 1.073 45 L CA 1.933 56.832 54.840 0.097 0.000 0.745 45 L CB -0.856 41.258 42.059 0.091 0.000 0.894 45 L HN -0.054 nan 8.230 nan 0.000 0.432 46 F N 1.274 121.248 119.950 0.040 0.000 2.134 46 F HA -0.242 4.285 4.527 0.000 0.000 0.299 46 F C 2.447 178.238 175.800 -0.015 0.000 1.097 46 F CA 1.841 59.890 58.000 0.083 0.000 1.264 46 F CB -0.154 38.960 39.000 0.190 0.000 1.001 46 F HN 0.159 nan 8.300 nan 0.000 0.479 47 E N -0.843 119.418 120.200 0.101 0.000 2.110 47 E HA -0.190 4.160 4.350 0.000 0.000 0.193 47 E C 2.122 178.617 176.600 -0.174 0.000 0.988 47 E CA 1.726 58.086 56.400 -0.068 0.000 0.804 47 E CB -0.363 29.348 29.700 0.019 0.000 0.745 47 E HN 0.377 nan 8.360 nan 0.000 0.458 48 T N 1.520 116.013 114.554 -0.102 0.000 2.737 48 T HA -0.091 4.260 4.350 0.000 0.000 0.265 48 T C 1.942 176.545 174.700 -0.162 0.000 1.038 48 T CA 0.710 62.749 62.100 -0.103 0.000 1.144 48 T CB -0.146 68.700 68.868 -0.038 0.000 0.866 48 T HN 0.091 nan 8.240 nan 0.000 0.434 49 L N 1.609 122.728 121.223 -0.175 0.000 2.131 49 L HA -0.114 4.226 4.340 0.000 0.000 0.210 49 L C 2.851 179.356 176.870 -0.609 0.000 1.092 49 L CA 1.381 56.131 54.840 -0.150 0.000 0.759 49 L CB -0.666 41.386 42.059 -0.010 0.000 0.903 49 L HN 0.399 nan 8.230 nan 0.000 0.435 50 S N -0.779 114.242 115.700 -1.132 0.000 2.423 50 S HA -0.118 4.352 4.470 0.000 0.000 0.231 50 S C 1.690 175.942 174.600 -0.581 0.000 1.014 50 S CA 0.955 58.255 58.200 -1.501 0.000 0.965 50 S CB -0.298 62.233 63.200 -1.116 0.000 0.785 50 S HN 0.427 nan 8.310 nan 0.000 0.495 51 N N 2.280 120.764 118.700 -0.361 0.000 2.148 51 N HA -0.006 4.734 4.740 0.000 0.000 0.186 51 N C 1.176 176.588 175.510 -0.164 0.000 1.031 51 N CA 1.464 54.395 53.050 -0.199 0.000 0.848 51 N CB -0.766 37.631 38.487 -0.150 0.000 1.005 51 N HN 0.368 nan 8.380 nan 0.000 0.427 52 D N -0.152 120.146 120.400 -0.171 0.000 2.182 52 D HA -0.143 4.497 4.640 0.000 0.000 0.201 52 D C 0.717 176.800 176.300 -0.361 0.000 0.986 52 D CA 1.131 54.988 54.000 -0.239 0.000 0.847 52 D CB -0.175 40.477 40.800 -0.246 0.000 0.942 52 D HN 0.414 nan 8.370 nan 0.000 0.467 53 Y N -0.011 120.241 120.300 -0.080 0.000 2.607 53 Y HA 0.444 4.994 4.550 0.000 0.000 0.266 53 Y C 0.632 176.558 175.900 0.043 0.000 1.178 53 Y CA -0.625 57.498 58.100 0.038 0.000 1.226 53 Y CB 0.078 38.666 38.460 0.214 0.000 1.144 53 Y HN -0.194 nan 8.280 nan 0.000 0.528 54 A N 0.448 123.296 122.820 0.047 0.000 2.566 54 A HA 0.371 4.691 4.320 0.000 0.000 0.245 54 A C 1.620 179.240 177.584 0.059 0.000 1.056 54 A CA 1.208 53.267 52.037 0.036 0.000 0.757 54 A CB -0.760 18.224 19.000 -0.028 0.000 0.979 54 A HN 0.985 nan 8.150 nan 0.000 0.508 55 G N 2.109 110.958 108.800 0.081 0.000 2.217 55 G HA2 -0.254 3.706 3.960 0.000 0.000 0.246 55 G HA3 -0.254 3.706 3.960 0.000 0.000 0.246 55 G C 0.911 175.864 174.900 0.088 0.000 0.990 55 G CA 0.760 45.900 45.100 0.067 0.000 0.627 55 G HN 0.759 nan 8.290 nan 0.000 0.522 56 K N -0.818 119.665 120.400 0.139 0.000 2.329 56 K HA 0.476 4.797 4.320 0.000 0.000 0.198 56 K C 0.343 177.032 176.600 0.149 0.000 1.085 56 K CA 0.898 57.276 56.287 0.152 0.000 0.961 56 K CB 1.322 33.955 32.500 0.221 0.000 0.971 56 K HN 0.269 nan 8.250 nan 0.000 0.502 57 V N 2.713 122.749 119.914 0.204 0.000 2.638 57 V HA 0.353 4.473 4.120 0.000 0.000 0.306 57 V C -0.569 175.632 176.094 0.178 0.000 1.052 57 V CA -0.839 61.534 62.300 0.121 0.000 0.885 57 V CB 2.179 34.032 31.823 0.049 0.000 0.999 57 V HN 0.107 nan 8.190 nan 0.000 0.424 58 I N 4.491 125.086 120.570 0.041 0.000 2.342 58 I HA 0.386 4.557 4.170 0.000 0.000 0.291 58 I C -0.886 175.240 176.117 0.015 0.000 1.010 58 I CA 0.021 61.369 61.300 0.081 0.000 1.308 58 I CB 0.717 38.722 38.000 0.009 0.000 1.400 58 I HN 0.398 nan 8.210 nan 0.000 0.488 59 F N 6.762 126.685 119.950 -0.045 0.000 2.436 59 F HA 0.524 5.051 4.527 0.000 0.000 0.340 59 F C -0.252 175.581 175.800 0.054 0.000 1.113 59 F CA -0.626 57.342 58.000 -0.054 0.000 1.022 59 F CB 1.354 40.173 39.000 -0.301 0.000 1.128 59 F HN 0.161 nan 8.300 nan 0.000 0.466 60 L N 3.362 124.766 121.223 0.302 0.000 2.370 60 L HA 0.532 4.872 4.340 0.000 0.000 0.266 60 L C -0.560 176.469 176.870 0.265 0.000 1.002 60 L CA -1.134 53.842 54.840 0.226 0.000 0.818 60 L CB 2.128 44.256 42.059 0.116 0.000 1.325 60 L HN 0.493 nan 8.230 nan 0.000 0.418 61 K N 1.754 122.242 120.400 0.146 0.000 2.345 61 K HA 0.797 5.117 4.320 0.000 0.000 0.255 61 K C -1.903 174.642 176.600 -0.091 0.000 0.934 61 K CA -0.499 55.799 56.287 0.018 0.000 0.801 61 K CB 1.923 34.475 32.500 0.086 0.000 1.137 61 K HN 0.376 nan 8.250 nan 0.000 0.424 62 V N 3.871 123.639 119.914 -0.244 0.000 2.409 62 V HA 0.147 4.267 4.120 0.000 0.000 0.290 62 V C -0.610 175.387 176.094 -0.163 0.000 1.017 62 V CA -0.938 61.228 62.300 -0.223 0.000 0.841 62 V CB 1.490 33.075 31.823 -0.397 0.000 1.003 62 V HN 0.848 nan 8.190 nan 0.000 0.426 63 D N 3.526 123.862 120.400 -0.107 0.000 2.336 63 D HA 0.108 4.748 4.640 0.000 0.000 0.249 63 D C 1.332 177.593 176.300 -0.065 0.000 1.213 63 D CA -0.093 53.846 54.000 -0.101 0.000 0.870 63 D CB 2.152 42.905 40.800 -0.078 0.000 1.076 63 D HN 0.514 nan 8.370 nan 0.000 0.483 64 V N 1.940 121.821 119.914 -0.055 0.000 2.568 64 V HA -0.221 3.899 4.120 0.000 0.000 0.253 64 V C 1.343 177.442 176.094 0.009 0.000 1.072 64 V CA 1.409 63.702 62.300 -0.010 0.000 1.084 64 V CB -0.275 31.548 31.823 -0.001 0.000 0.676 64 V HN 0.371 nan 8.190 nan 0.000 0.469 65 D N 1.732 122.142 120.400 0.017 0.000 2.084 65 D HA -0.048 4.592 4.640 0.000 0.000 0.194 65 D C 2.267 178.580 176.300 0.021 0.000 0.990 65 D CA 2.181 56.214 54.000 0.054 0.000 0.826 65 D CB -0.410 40.425 40.800 0.059 0.000 0.971 65 D HN 0.619 nan 8.370 nan 0.000 0.453 66 A N 0.046 122.865 122.820 -0.003 0.000 2.021 66 A HA 0.074 4.394 4.320 0.000 0.000 0.216 66 A C 1.225 178.799 177.584 -0.018 0.000 1.163 66 A CA 0.478 52.510 52.037 -0.008 0.000 0.676 66 A CB 0.427 19.419 19.000 -0.013 0.000 0.818 66 A HN 0.123 nan 8.150 nan 0.000 0.453 67 V N -0.322 119.573 119.914 -0.032 0.000 2.454 67 V HA 0.380 4.500 4.120 0.000 0.000 0.255 67 V C 1.357 177.409 176.094 -0.070 0.000 1.009 67 V CA -0.208 62.060 62.300 -0.053 0.000 1.149 67 V CB -0.287 31.491 31.823 -0.074 0.000 1.418 67 V HN 0.470 nan 8.190 nan 0.000 0.567 68 A N 2.055 124.848 122.820 -0.045 0.000 1.927 68 A HA -0.206 4.114 4.320 0.000 0.000 0.220 68 A C 2.405 179.945 177.584 -0.073 0.000 1.185 68 A CA 2.601 54.610 52.037 -0.046 0.000 0.639 68 A CB -0.354 18.630 19.000 -0.025 0.000 0.820 68 A HN 0.984 nan 8.150 nan 0.000 0.451 69 A N -0.861 121.914 122.820 -0.076 0.000 1.908 69 A HA -0.058 4.262 4.320 0.000 0.000 0.218 69 A C 2.256 179.750 177.584 -0.149 0.000 1.181 69 A CA 2.025 54.010 52.037 -0.087 0.000 0.627 69 A CB -0.965 17.996 19.000 -0.065 0.000 0.818 69 A HN 0.486 nan 8.150 nan 0.000 0.445 70 V N -0.398 119.377 119.914 -0.233 0.000 2.453 70 V HA -0.180 3.940 4.120 0.000 0.000 0.247 70 V C 3.024 178.929 176.094 -0.314 0.000 1.048 70 V CA 1.727 63.769 62.300 -0.430 0.000 1.049 70 V CB -1.122 30.273 31.823 -0.715 0.000 0.672 70 V HN 0.625 nan 8.190 nan 0.000 0.457 71 A N -0.181 122.521 122.820 -0.197 0.000 1.902 71 A HA -0.282 4.038 4.320 0.000 0.000 0.217 71 A C 2.253 179.717 177.584 -0.201 0.000 1.181 71 A CA 2.117 54.037 52.037 -0.195 0.000 0.623 71 A CB -0.454 18.479 19.000 -0.111 0.000 0.818 71 A HN 0.642 nan 8.150 nan 0.000 0.443 72 E N -0.146 119.972 120.200 -0.136 0.000 2.028 72 E HA -0.094 4.256 4.350 0.000 0.000 0.191 72 E C 2.151 178.698 176.600 -0.087 0.000 0.988 72 E CA 1.140 57.482 56.400 -0.097 0.000 0.799 72 E CB -0.333 29.326 29.700 -0.067 0.000 0.755 72 E HN 0.487 nan 8.360 nan 0.000 0.447 73 A N 0.989 123.758 122.820 -0.085 0.000 1.948 73 A HA -0.164 4.156 4.320 0.000 0.000 0.220 73 A C 2.317 179.900 177.584 -0.002 0.000 1.177 73 A CA 1.953 53.969 52.037 -0.035 0.000 0.636 73 A CB -0.788 18.193 19.000 -0.031 0.000 0.815 73 A HN 0.428 nan 8.150 nan 0.000 0.449 74 A N -1.826 120.955 122.820 -0.065 0.000 2.167 74 A HA 0.391 4.711 4.320 0.000 0.000 0.214 74 A C 1.820 179.391 177.584 -0.022 0.000 1.151 74 A CA 1.243 53.280 52.037 0.001 0.000 0.735 74 A CB -0.986 17.860 19.000 -0.258 0.000 0.802 74 A HN 1.988 nan 8.150 nan 0.000 0.467 75 G N -0.517 108.232 108.800 -0.085 0.000 2.198 75 G HA2 -0.187 3.773 3.960 0.000 0.000 0.257 75 G HA3 -0.187 3.773 3.960 0.000 0.000 0.257 75 G C -0.096 174.733 174.900 -0.117 0.000 1.042 75 G CA 0.103 45.162 45.100 -0.068 0.000 0.791 75 G HN 0.280 nan 8.290 nan 0.000 0.502 76 I N 0.371 120.803 120.570 -0.230 0.000 2.556 76 I HA 0.356 4.526 4.170 0.000 0.000 0.284 76 I C 1.316 177.350 176.117 -0.138 0.000 1.114 76 I CA 0.696 61.830 61.300 -0.276 0.000 1.418 76 I CB 1.023 38.756 38.000 -0.445 0.000 1.394 76 I HN 0.118 nan 8.210 nan 0.000 0.552 77 T N 4.101 118.598 114.554 -0.096 0.000 2.992 77 T HA 0.431 4.781 4.350 0.000 0.000 0.255 77 T C 0.144 174.838 174.700 -0.011 0.000 0.938 77 T CA 0.241 62.316 62.100 -0.041 0.000 0.895 77 T CB 0.566 69.416 68.868 -0.031 0.000 1.221 77 T HN 0.721 nan 8.240 nan 0.000 0.512 78 A N 1.388 124.194 122.820 -0.023 0.000 2.515 78 A HA 0.828 5.148 4.320 0.000 0.000 0.298 78 A C -1.262 176.305 177.584 -0.028 0.000 1.059 78 A CA -0.654 51.386 52.037 0.006 0.000 0.698 78 A CB 1.321 20.327 19.000 0.010 0.000 1.289 78 A HN 0.169 nan 8.150 nan 0.000 0.404 79 M N 2.788 122.384 119.600 -0.007 0.000 2.383 79 M HA 0.481 4.962 4.480 0.000 0.000 0.325 79 M C -2.510 173.761 176.300 -0.049 0.000 1.092 79 M CA -2.227 53.026 55.300 -0.078 0.000 0.961 79 M CB 1.336 33.857 32.600 -0.130 0.000 1.672 79 M HN 0.584 nan 8.290 nan 0.000 0.438 80 P HA 0.520 nan 4.420 nan 0.000 0.283 80 P C -0.993 176.143 177.300 -0.272 0.000 1.271 80 P CA -0.299 62.662 63.100 -0.232 0.000 0.841 80 P CB 1.334 32.873 31.700 -0.267 0.000 1.122 81 T N 0.788 115.079 114.554 -0.438 0.000 2.893 81 T HA 0.605 4.955 4.350 0.000 0.000 0.293 81 T C -0.967 173.392 174.700 -0.568 0.000 1.027 81 T CA -0.053 61.866 62.100 -0.302 0.000 0.988 81 T CB 0.451 69.206 68.868 -0.189 0.000 1.043 81 T HN 0.137 nan 8.240 nan 0.000 0.461 82 F N 1.724 121.785 119.950 0.185 0.000 2.507 82 F HA 0.483 5.010 4.527 0.000 0.000 0.325 82 F C 0.708 176.727 175.800 0.365 0.000 1.116 82 F CA -0.897 57.228 58.000 0.208 0.000 0.930 82 F CB 1.464 40.539 39.000 0.125 0.000 1.146 82 F HN 0.525 nan 8.300 nan 0.000 0.447 83 H N 1.069 120.350 119.070 0.351 0.000 2.616 83 H HA 0.734 5.290 4.556 0.000 0.000 0.353 83 H C -1.156 174.184 175.328 0.021 0.000 1.170 83 H CA -1.241 54.907 56.048 0.168 0.000 1.212 83 H CB 2.672 32.633 29.762 0.331 0.000 1.653 83 H HN 0.315 nan 8.280 nan 0.000 0.537 84 V N 3.200 123.014 119.914 -0.168 0.000 2.487 84 V HA 0.178 4.298 4.120 0.000 0.000 0.298 84 V C -1.208 174.624 176.094 -0.437 0.000 1.028 84 V CA -0.613 61.526 62.300 -0.268 0.000 0.860 84 V CB 0.997 32.503 31.823 -0.529 0.000 0.991 84 V HN 0.586 nan 8.190 nan 0.000 0.427 85 Y N 3.678 123.923 120.300 -0.092 0.000 2.352 85 Y HA 0.642 5.192 4.550 0.000 0.000 0.339 85 Y C 0.242 176.076 175.900 -0.111 0.000 0.992 85 Y CA -0.758 57.292 58.100 -0.083 0.000 1.100 85 Y CB 1.954 40.361 38.460 -0.089 0.000 1.192 85 Y HN 0.453 nan 8.280 nan 0.000 0.458 86 K N 2.207 122.616 120.400 0.016 0.000 2.507 86 K HA 0.264 4.584 4.320 0.000 0.000 0.252 86 K C -1.121 175.483 176.600 0.007 0.000 0.943 86 K CA -0.790 55.497 56.287 0.001 0.000 0.808 86 K CB 1.551 34.051 32.500 0.001 0.000 1.142 86 K HN 0.577 nan 8.250 nan 0.000 0.426 87 D N 1.953 122.332 120.400 -0.034 0.000 2.870 87 D HA -0.162 4.479 4.640 0.000 0.000 0.228 87 D C 0.722 177.007 176.300 -0.026 0.000 1.147 87 D CA 1.941 55.908 54.000 -0.056 0.000 0.757 87 D CB -0.878 39.917 40.800 -0.009 0.000 1.091 87 D HN 1.069 nan 8.370 nan 0.000 0.429 88 G N -2.125 106.665 108.800 -0.017 0.000 2.168 88 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 88 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 88 G C 0.318 175.288 174.900 0.117 0.000 0.977 88 G CA 0.519 45.617 45.100 -0.004 0.000 0.659 88 G HN 0.781 nan 8.290 nan 0.000 0.533 89 V N 0.086 120.096 119.914 0.160 0.000 2.823 89 V HA 0.604 4.724 4.120 0.000 0.000 0.312 89 V C 0.555 176.718 176.094 0.115 0.000 1.072 89 V CA -0.916 61.489 62.300 0.176 0.000 0.937 89 V CB 1.873 33.738 31.823 0.071 0.000 1.013 89 V HN 0.357 nan 8.190 nan 0.000 0.430 90 K N 3.623 124.025 120.400 0.003 0.000 2.436 90 K HA 0.333 4.654 4.320 0.000 0.000 0.282 90 K C 0.665 177.086 176.600 -0.298 0.000 1.044 90 K CA 0.680 56.685 56.287 -0.469 0.000 1.028 90 K CB 1.028 33.241 32.500 -0.478 0.000 0.919 90 K HN 0.810 nan 8.250 nan 0.000 0.474 91 A N 3.882 126.501 122.820 -0.335 0.000 2.197 91 A HA 0.127 4.447 4.320 0.000 0.000 0.210 91 A C -0.113 177.356 177.584 -0.192 0.000 1.180 91 A CA 0.428 52.344 52.037 -0.201 0.000 0.846 91 A CB 0.305 19.210 19.000 -0.159 0.000 0.884 91 A HN 0.816 nan 8.150 nan 0.000 0.487 92 D N -1.270 118.955 120.400 -0.290 0.000 2.694 92 D HA 0.428 5.069 4.640 0.000 0.000 0.260 92 D C -2.379 173.798 176.300 -0.205 0.000 1.250 92 D CA -0.165 53.725 54.000 -0.183 0.000 0.763 92 D CB 1.594 42.326 40.800 -0.114 0.000 1.311 92 D HN 0.193 nan 8.370 nan 0.000 0.420 93 D N 0.075 120.424 120.400 -0.084 0.000 2.615 93 D HA 0.634 5.274 4.640 0.000 0.000 0.267 93 D C -1.543 174.821 176.300 0.107 0.000 1.236 93 D CA -0.703 53.309 54.000 0.020 0.000 0.839 93 D CB 1.286 42.057 40.800 -0.048 0.000 1.380 93 D HN 0.304 nan 8.370 nan 0.000 0.433 94 L N -0.047 121.303 121.223 0.211 0.000 2.543 94 L HA 0.678 5.018 4.340 0.000 0.000 0.265 94 L C -2.021 175.008 176.870 0.265 0.000 0.945 94 L CA -0.568 54.405 54.840 0.222 0.000 0.869 94 L CB 1.998 44.208 42.059 0.252 0.000 1.294 94 L HN 0.462 nan 8.230 nan 0.000 0.405 95 V N 4.414 124.432 119.914 0.175 0.000 2.495 95 V HA 1.032 5.152 4.120 0.000 0.000 0.298 95 V C 0.508 176.684 176.094 0.138 0.000 1.031 95 V CA 0.215 62.593 62.300 0.131 0.000 0.871 95 V CB 0.947 32.811 31.823 0.069 0.000 0.988 95 V HN 1.274 nan 8.190 nan 0.000 0.432 96 G N 3.489 112.374 108.800 0.141 0.000 2.459 96 G HA2 0.379 4.340 3.960 0.000 0.000 0.685 96 G HA3 0.379 4.340 3.960 0.000 0.000 0.685 96 G C -0.209 174.811 174.900 0.199 0.000 1.303 96 G CA -0.170 45.008 45.100 0.131 0.000 0.907 96 G HN 1.517 nan 8.290 nan 0.000 0.632 97 A N 0.021 122.927 122.820 0.144 0.000 2.833 97 A HA 0.696 5.017 4.320 0.000 0.000 0.293 97 A C 1.099 178.741 177.584 0.096 0.000 1.338 97 A CA 1.192 53.319 52.037 0.150 0.000 0.959 97 A CB -0.303 18.764 19.000 0.111 0.000 1.094 97 A HN 2.155 nan 8.150 nan 0.000 0.569 98 S N 0.004 115.754 115.700 0.083 0.000 2.430 98 S HA 0.099 4.570 4.470 0.000 0.000 0.282 98 S C 1.101 175.712 174.600 0.018 0.000 1.186 98 S CA -0.314 57.914 58.200 0.047 0.000 1.060 98 S CB 0.258 63.485 63.200 0.044 0.000 0.966 98 S HN 0.638 nan 8.310 nan 0.000 0.501 99 Q N 3.234 123.046 119.800 0.019 0.000 2.084 99 Q HA -0.127 4.214 4.340 0.000 0.000 0.202 99 Q C 1.079 177.080 176.000 0.001 0.000 0.978 99 Q CA 1.522 57.329 55.803 0.007 0.000 0.844 99 Q CB -0.102 28.649 28.738 0.022 0.000 0.898 99 Q HN 0.744 nan 8.270 nan 0.000 0.426 100 D N 0.765 121.171 120.400 0.010 0.000 2.117 100 D HA -0.112 4.528 4.640 0.000 0.000 0.197 100 D C 1.699 178.002 176.300 0.005 0.000 0.987 100 D CA 1.088 55.095 54.000 0.011 0.000 0.829 100 D CB 0.059 40.868 40.800 0.015 0.000 0.961 100 D HN 0.172 nan 8.370 nan 0.000 0.460 101 K N 0.187 120.589 120.400 0.003 0.000 2.148 101 K HA -0.115 4.205 4.320 0.000 0.000 0.204 101 K C 2.054 178.636 176.600 -0.029 0.000 1.050 101 K CA 0.264 56.552 56.287 0.001 0.000 0.942 101 K CB -0.083 32.428 32.500 0.019 0.000 0.724 101 K HN 0.045 nan 8.250 nan 0.000 0.446 102 L N 2.026 123.201 121.223 -0.080 0.000 2.027 102 L HA -0.159 4.181 4.340 0.000 0.000 0.206 102 L C 1.779 178.606 176.870 -0.072 0.000 1.074 102 L CA 1.820 56.558 54.840 -0.170 0.000 0.745 102 L CB -0.330 41.553 42.059 -0.293 0.000 0.898 102 L HN -0.023 nan 8.230 nan 0.000 0.433 103 K N -0.238 120.148 120.400 -0.023 0.000 2.044 103 K HA -0.183 4.137 4.320 0.000 0.000 0.210 103 K C 2.067 178.675 176.600 0.014 0.000 1.049 103 K CA 1.599 57.897 56.287 0.019 0.000 0.927 103 K CB -0.514 32.009 32.500 0.039 0.000 0.713 103 K HN 0.510 nan 8.250 nan 0.000 0.443 104 A N 1.626 124.450 122.820 0.007 0.000 1.902 104 A HA -0.167 4.153 4.320 0.000 0.000 0.217 104 A C 2.156 179.741 177.584 0.002 0.000 1.181 104 A CA 1.200 53.242 52.037 0.007 0.000 0.623 104 A CB -0.601 18.403 19.000 0.007 0.000 0.818 104 A HN 0.252 nan 8.150 nan 0.000 0.443 105 L N 0.109 121.338 121.223 0.010 0.000 1.990 105 L HA -0.173 4.168 4.340 0.000 0.000 0.213 105 L C 2.404 179.312 176.870 0.065 0.000 1.072 105 L CA 2.336 57.212 54.840 0.060 0.000 0.755 105 L CB -0.619 41.465 42.059 0.042 0.000 0.889 105 L HN 0.166 nan 8.230 nan 0.000 0.432 106 V N 0.018 119.904 119.914 -0.045 0.000 2.343 106 V HA -0.293 3.827 4.120 0.000 0.000 0.247 106 V C 2.763 178.728 176.094 -0.216 0.000 1.051 106 V CA 1.649 63.836 62.300 -0.188 0.000 1.036 106 V CB -1.401 30.245 31.823 -0.296 0.000 0.654 106 V HN 0.647 nan 8.190 nan 0.000 0.451 107 A N 0.150 122.910 122.820 -0.099 0.000 1.873 107 A HA -0.261 4.059 4.320 0.000 0.000 0.215 107 A C 2.326 179.893 177.584 -0.027 0.000 1.186 107 A CA 2.150 54.188 52.037 0.002 0.000 0.616 107 A CB -0.525 18.517 19.000 0.070 0.000 0.823 107 A HN 0.547 nan 8.150 nan 0.000 0.442 108 K N -1.110 119.241 120.400 -0.081 0.000 2.074 108 K HA -0.242 4.079 4.320 0.000 0.000 0.209 108 K C 1.810 178.233 176.600 -0.296 0.000 1.048 108 K CA 1.882 58.047 56.287 -0.203 0.000 0.926 108 K CB -0.315 31.998 32.500 -0.311 0.000 0.713 108 K HN 0.666 nan 8.250 nan 0.000 0.444 109 H N -0.903 118.136 119.070 -0.052 0.000 2.535 109 H HA 0.117 4.673 4.556 0.000 0.000 0.273 109 H C 1.863 177.166 175.328 -0.042 0.000 0.983 109 H CA 0.883 56.900 56.048 -0.053 0.000 1.238 109 H CB 0.283 29.997 29.762 -0.079 0.000 1.412 109 H HN 0.383 nan 8.280 nan 0.000 0.562 110 A N 1.126 123.968 122.820 0.037 0.000 1.969 110 A HA 0.092 4.412 4.320 0.000 0.000 0.218 110 A C 1.990 179.634 177.584 0.100 0.000 1.169 110 A CA 1.103 53.186 52.037 0.076 0.000 0.635 110 A CB -0.185 18.898 19.000 0.139 0.000 0.810 110 A HN 0.299 nan 8.150 nan 0.000 0.445 111 A N -0.814 122.043 122.820 0.061 0.000 3.181 111 A HA 0.657 4.977 4.320 0.000 0.000 0.293 111 A C 0.787 178.383 177.584 0.020 0.000 1.346 111 A CA 0.660 52.724 52.037 0.045 0.000 1.018 111 A CB -1.655 17.365 19.000 0.033 0.000 1.093 111 A HN 2.188 nan 8.150 nan 0.000 0.629 112 A N 0.000 122.841 122.820 0.035 0.000 2.254 112 A HA 0.000 4.320 4.320 0.000 0.000 0.244 112 A CA 0.000 52.059 52.037 0.037 0.000 0.836 112 A CB 0.000 19.016 19.000 0.027 0.000 0.831 112 A HN 0.000 nan 8.150 nan 0.000 0.486