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 1w2b_1_R DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR IGVF 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 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 2 W N 2.834 124.130 121.300 -0.007 0.000 2.237 2 W HA 0.635 5.295 4.660 -0.000 0.000 0.335 2 W C -0.890 175.622 176.519 -0.011 0.000 1.230 2 W CA -0.390 56.951 57.345 -0.006 0.000 1.253 2 W CB -0.087 29.370 29.460 -0.005 0.000 1.129 2 W HN 0.512 nan 8.180 nan 0.000 0.590 3 D N 1.394 121.912 120.400 0.196 0.000 2.185 3 D HA 0.232 4.872 4.640 0.000 0.000 0.247 3 D C 1.171 177.599 176.300 0.214 0.000 1.027 3 D CA -0.573 53.456 54.000 0.048 0.000 0.861 3 D CB 2.879 43.701 40.800 0.038 0.000 1.202 3 D HN 0.063 nan 8.370 nan 0.000 0.453 4 V N 1.482 121.441 119.914 0.076 0.000 2.238 4 V HA -0.134 3.986 4.120 0.000 0.000 0.235 4 V C 1.404 177.560 176.094 0.103 0.000 1.037 4 V CA 0.743 63.141 62.300 0.163 0.000 0.991 4 V CB -0.422 31.415 31.823 0.022 0.000 0.638 4 V HN 0.535 nan 8.190 nan 0.000 0.457 5 I N 1.281 121.857 120.570 0.011 0.000 2.752 5 I HA -0.073 4.097 4.170 0.000 0.000 0.286 5 I C 1.396 177.560 176.117 0.079 0.000 1.180 5 I CA 0.624 61.930 61.300 0.009 0.000 1.404 5 I CB 0.136 38.116 38.000 -0.034 0.000 1.389 5 I HN 0.316 nan 8.210 nan 0.000 0.549 6 K N 4.523 124.966 120.400 0.072 0.000 2.168 6 K HA 0.083 4.403 4.320 0.000 0.000 0.201 6 K C -0.312 176.396 176.600 0.180 0.000 1.049 6 K CA 0.539 56.874 56.287 0.081 0.000 0.974 6 K CB 0.262 32.759 32.500 -0.006 0.000 0.792 6 K HN 0.855 nan 8.250 nan 0.000 0.463 7 H N -3.491 115.713 119.070 0.223 0.000 2.905 7 H HA 0.201 4.757 4.556 -0.000 0.000 0.260 7 H C -3.343 172.127 175.328 0.237 0.000 1.403 7 H CA -1.757 54.421 56.048 0.217 0.000 1.290 7 H CB -0.004 29.826 29.762 0.114 0.000 1.840 7 H HN -0.252 nan 8.280 nan 0.000 0.466 8 P HA 0.111 nan 4.420 nan 0.000 0.271 8 P C -0.656 176.731 177.300 0.145 0.000 1.216 8 P CA 0.051 63.160 63.100 0.014 0.000 0.771 8 P CB 0.299 31.942 31.700 -0.096 0.000 0.864 9 H N 3.616 122.633 119.070 -0.089 0.000 2.741 9 H HA 0.273 4.829 4.556 0.000 0.000 0.282 9 H C -0.967 174.299 175.328 -0.102 0.000 1.122 9 H CA -0.327 55.708 56.048 -0.021 0.000 1.293 9 H CB 0.460 30.199 29.762 -0.037 0.000 1.415 9 H HN 0.100 nan 8.280 nan 0.000 0.472 10 V N 6.928 126.753 119.914 -0.149 0.000 2.311 10 V HA 0.384 4.504 4.120 0.000 0.000 0.275 10 V C -0.403 175.603 176.094 -0.147 0.000 1.022 10 V CA 0.083 62.294 62.300 -0.149 0.000 0.830 10 V CB 0.963 32.671 31.823 -0.192 0.000 1.012 10 V HN 0.974 nan 8.190 nan 0.000 0.452 11 T N 0.897 115.412 114.554 -0.064 0.000 2.816 11 T HA 0.409 4.759 4.350 0.000 0.000 0.299 11 T C 0.734 175.404 174.700 -0.050 0.000 1.230 11 T CA -0.006 62.063 62.100 -0.050 0.000 1.007 11 T CB 1.692 70.576 68.868 0.026 0.000 1.289 11 T HN 0.524 nan 8.240 nan 0.000 0.508 12 E N 0.806 120.976 120.200 -0.050 0.000 2.037 12 E HA -0.329 4.021 4.350 0.000 0.000 0.214 12 E C 1.923 178.484 176.600 -0.066 0.000 1.041 12 E CA 2.185 58.549 56.400 -0.060 0.000 0.872 12 E CB -0.210 29.463 29.700 -0.045 0.000 0.785 12 E HN 0.738 nan 8.360 nan 0.000 0.476 13 K N 0.039 120.414 120.400 -0.041 0.000 2.144 13 K HA -0.279 4.041 4.320 0.000 0.000 0.209 13 K C 1.918 178.477 176.600 -0.069 0.000 1.047 13 K CA 1.556 57.813 56.287 -0.051 0.000 0.927 13 K CB -0.259 32.225 32.500 -0.025 0.000 0.716 13 K HN 0.233 nan 8.250 nan 0.000 0.454 14 A N 1.197 123.990 122.820 -0.045 0.000 1.841 14 A HA -0.219 4.101 4.320 0.000 0.000 0.216 14 A C 2.121 179.641 177.584 -0.105 0.000 1.199 14 A CA 1.995 53.998 52.037 -0.057 0.000 0.621 14 A CB -0.533 18.468 19.000 0.003 0.000 0.835 14 A HN 0.304 nan 8.150 nan 0.000 0.445 15 M N 0.249 119.774 119.600 -0.126 0.000 2.110 15 M HA -0.191 4.289 4.480 0.000 0.000 0.257 15 M C 1.809 177.986 176.300 -0.205 0.000 1.071 15 M CA 1.693 56.904 55.300 -0.149 0.000 1.096 15 M CB -2.106 30.407 32.600 -0.146 0.000 1.300 15 M HN 0.441 nan 8.290 nan 0.000 0.411 16 N N 0.839 119.373 118.700 -0.276 0.000 2.132 16 N HA -0.190 4.550 4.740 0.000 0.000 0.191 16 N C 1.300 176.617 175.510 -0.321 0.000 1.015 16 N CA 1.609 54.370 53.050 -0.480 0.000 0.864 16 N CB -0.582 37.686 38.487 -0.365 0.000 1.006 16 N HN 0.389 nan 8.380 nan 0.000 0.430 17 D N -0.108 120.198 120.400 -0.156 0.000 2.219 17 D HA -0.051 4.589 4.640 0.000 0.000 0.205 17 D C 1.932 178.204 176.300 -0.047 0.000 0.970 17 D CA 0.369 54.328 54.000 -0.069 0.000 0.851 17 D CB 0.022 40.790 40.800 -0.053 0.000 0.943 17 D HN 0.327 nan 8.370 nan 0.000 0.488 18 M N -0.123 119.431 119.600 -0.076 0.000 2.155 18 M HA -0.103 4.377 4.480 0.000 0.000 0.258 18 M C 1.231 177.534 176.300 0.005 0.000 1.092 18 M CA 1.334 56.615 55.300 -0.030 0.000 1.153 18 M CB 0.068 32.648 32.600 -0.034 0.000 1.316 18 M HN -0.212 nan 8.290 nan 0.000 0.431 19 D N 0.516 120.888 120.400 -0.048 0.000 2.127 19 D HA -0.204 4.436 4.640 0.000 0.000 0.190 19 D C 1.858 178.326 176.300 0.280 0.000 1.000 19 D CA 2.029 56.050 54.000 0.035 0.000 0.839 19 D CB -0.536 40.158 40.800 -0.176 0.000 0.955 19 D HN 0.522 nan 8.370 nan 0.000 0.446 20 F N -0.062 119.900 119.950 0.019 0.000 2.664 20 F HA 0.099 4.626 4.527 0.000 0.000 0.296 20 F C 2.113 177.920 175.800 0.012 0.000 1.125 20 F CA 0.031 58.039 58.000 0.013 0.000 1.444 20 F CB 0.310 39.316 39.000 0.011 0.000 1.114 20 F HN -0.125 nan 8.300 nan 0.000 0.576 21 Q N -0.603 119.302 119.800 0.176 0.000 2.157 21 Q HA 0.070 4.410 4.340 0.000 0.000 0.235 21 Q C -0.150 175.893 176.000 0.072 0.000 0.803 21 Q CA -0.097 55.770 55.803 0.108 0.000 0.967 21 Q CB 0.667 29.455 28.738 0.083 0.000 1.150 21 Q HN 0.188 nan 8.270 nan 0.000 0.482 22 N N 1.379 120.119 118.700 0.067 0.000 2.780 22 N HA -0.149 4.591 4.740 0.000 0.000 0.248 22 N C -1.482 174.052 175.510 0.040 0.000 1.102 22 N CA 0.781 53.862 53.050 0.051 0.000 0.697 22 N CB -0.527 37.992 38.487 0.052 0.000 1.028 22 N HN 0.145 nan 8.380 nan 0.000 0.554 23 K N 0.129 120.545 120.400 0.026 0.000 2.208 23 K HA 0.656 4.976 4.320 0.000 0.000 0.247 23 K C -0.370 176.226 176.600 -0.007 0.000 0.953 23 K CA -0.749 55.553 56.287 0.025 0.000 0.837 23 K CB 1.582 34.094 32.500 0.020 0.000 1.131 23 K HN 0.051 nan 8.250 nan 0.000 0.431 24 L N 2.237 123.466 121.223 0.010 0.000 2.356 24 L HA 0.355 4.695 4.340 0.000 0.000 0.277 24 L C -0.641 176.144 176.870 -0.141 0.000 0.996 24 L CA -0.752 54.015 54.840 -0.121 0.000 0.822 24 L CB 1.996 43.982 42.059 -0.122 0.000 1.256 24 L HN 0.467 nan 8.230 nan 0.000 0.413 25 Q N 2.812 122.437 119.800 -0.292 0.000 2.290 25 Q HA 0.593 4.933 4.340 0.000 0.000 0.259 25 Q C -1.409 174.408 176.000 -0.305 0.000 0.941 25 Q CA -0.298 55.397 55.803 -0.179 0.000 0.912 25 Q CB 1.720 30.374 28.738 -0.140 0.000 1.244 25 Q HN 0.333 nan 8.270 nan 0.000 0.441 26 F N 0.244 120.198 119.950 0.005 0.000 2.631 26 F HA 0.730 5.257 4.527 -0.000 0.000 0.328 26 F C -0.116 175.656 175.800 -0.047 0.000 1.067 26 F CA -1.297 56.708 58.000 0.008 0.000 0.969 26 F CB 1.310 40.320 39.000 0.017 0.000 1.332 26 F HN 0.426 nan 8.300 nan 0.000 0.490 27 A N 1.347 124.194 122.820 0.047 0.000 2.273 27 A HA 0.745 5.065 4.320 0.000 0.000 0.315 27 A C -0.746 176.801 177.584 -0.060 0.000 1.256 27 A CA -0.575 51.402 52.037 -0.100 0.000 0.851 27 A CB 0.432 19.171 19.000 -0.436 0.000 1.172 27 A HN 0.843 nan 8.150 nan 0.000 0.508 28 V N -0.060 119.854 119.914 0.001 0.000 3.166 28 V HA 0.583 4.703 4.120 0.000 0.000 0.317 28 V C -0.111 175.992 176.094 0.015 0.000 1.136 28 V CA -1.040 61.276 62.300 0.026 0.000 1.035 28 V CB 1.711 33.560 31.823 0.043 0.000 1.110 28 V HN 0.751 nan 8.190 nan 0.000 0.450 29 D N 2.066 122.495 120.400 0.049 0.000 2.339 29 D HA 0.031 4.671 4.640 0.000 0.000 0.256 29 D C 0.999 177.208 176.300 -0.153 0.000 1.214 29 D CA 0.318 54.283 54.000 -0.058 0.000 0.877 29 D CB 1.266 42.033 40.800 -0.055 0.000 1.111 29 D HN 0.832 nan 8.370 nan 0.000 0.478 30 D N 3.977 124.284 120.400 -0.154 0.000 2.332 30 D HA -0.260 4.380 4.640 0.000 0.000 0.209 30 D C 0.940 177.126 176.300 -0.190 0.000 0.988 30 D CA 0.838 54.753 54.000 -0.141 0.000 0.912 30 D CB -0.119 40.612 40.800 -0.115 0.000 0.899 30 D HN 0.521 nan 8.370 nan 0.000 0.477 31 R N 0.463 120.740 120.500 -0.371 0.000 2.313 31 R HA 0.301 4.641 4.340 0.000 0.000 0.199 31 R C 0.839 177.061 176.300 -0.130 0.000 0.958 31 R CA 0.287 56.181 56.100 -0.343 0.000 1.047 31 R CB 0.245 30.172 30.300 -0.623 0.000 0.955 31 R HN 0.094 nan 8.270 nan 0.000 0.481 32 A N 2.111 124.906 122.820 -0.041 0.000 2.354 32 A HA 0.263 4.583 4.320 0.000 0.000 0.281 32 A C 0.518 178.158 177.584 0.094 0.000 1.174 32 A CA -0.461 51.691 52.037 0.190 0.000 0.828 32 A CB 0.366 19.518 19.000 0.253 0.000 1.099 32 A HN 0.305 nan 8.150 nan 0.000 0.516 33 S N 2.805 118.565 115.700 0.100 0.000 2.614 33 S HA 0.237 4.707 4.470 0.000 0.000 0.265 33 S C 0.932 175.558 174.600 0.044 0.000 1.303 33 S CA -0.274 57.959 58.200 0.055 0.000 1.000 33 S CB 0.816 64.046 63.200 0.050 0.000 0.935 33 S HN 0.668 nan 8.310 nan 0.000 0.551 34 K N 1.218 121.634 120.400 0.028 0.000 2.044 34 K HA -0.114 4.206 4.320 0.000 0.000 0.210 34 K C 2.305 178.916 176.600 0.018 0.000 1.049 34 K CA 1.562 57.862 56.287 0.021 0.000 0.927 34 K CB -1.117 31.393 32.500 0.017 0.000 0.713 34 K HN 0.814 nan 8.250 nan 0.000 0.443 35 G N 1.766 110.576 108.800 0.018 0.000 2.480 35 G HA2 -0.298 3.662 3.960 0.000 0.000 0.216 35 G HA3 -0.298 3.662 3.960 0.000 0.000 0.216 35 G C 1.214 176.118 174.900 0.006 0.000 1.200 35 G CA 0.993 46.100 45.100 0.011 0.000 0.782 35 G HN 0.361 nan 8.290 nan 0.000 0.554 36 E N 0.001 120.212 120.200 0.019 0.000 2.130 36 E HA -0.130 4.220 4.350 0.000 0.000 0.196 36 E C 2.722 179.320 176.600 -0.002 0.000 0.998 36 E CA 1.079 57.487 56.400 0.012 0.000 0.806 36 E CB -0.217 29.520 29.700 0.062 0.000 0.738 36 E HN 0.326 nan 8.360 nan 0.000 0.459 37 V N 1.559 121.479 119.914 0.010 0.000 2.287 37 V HA -0.326 3.794 4.120 0.000 0.000 0.248 37 V C 2.298 178.361 176.094 -0.051 0.000 1.053 37 V CA 1.928 64.217 62.300 -0.018 0.000 1.027 37 V CB -0.883 30.939 31.823 -0.002 0.000 0.646 37 V HN 0.337 nan 8.190 nan 0.000 0.447 38 A N 0.216 123.020 122.820 -0.026 0.000 1.821 38 A HA -0.270 4.050 4.320 0.000 0.000 0.215 38 A C 2.036 179.599 177.584 -0.035 0.000 1.216 38 A CA 1.966 53.990 52.037 -0.023 0.000 0.615 38 A CB -1.074 17.924 19.000 -0.004 0.000 0.862 38 A HN 0.524 nan 8.150 nan 0.000 0.450 39 D N 0.021 120.403 120.400 -0.031 0.000 2.248 39 D HA -0.296 4.344 4.640 0.000 0.000 0.189 39 D C 2.166 178.429 176.300 -0.063 0.000 1.011 39 D CA 2.108 56.084 54.000 -0.040 0.000 0.868 39 D CB -0.672 40.103 40.800 -0.042 0.000 0.931 39 D HN 0.469 nan 8.370 nan 0.000 0.449 40 A N 0.773 123.543 122.820 -0.083 0.000 1.865 40 A HA -0.181 4.139 4.320 0.000 0.000 0.217 40 A C 2.667 180.169 177.584 -0.136 0.000 1.191 40 A CA 1.940 53.907 52.037 -0.118 0.000 0.623 40 A CB -0.905 18.021 19.000 -0.122 0.000 0.826 40 A HN 0.189 nan 8.150 nan 0.000 0.444 41 V N 0.168 120.007 119.914 -0.125 0.000 2.490 41 V HA -0.266 3.854 4.120 0.000 0.000 0.250 41 V C 2.384 178.515 176.094 0.061 0.000 1.061 41 V CA 2.263 64.526 62.300 -0.062 0.000 1.064 41 V CB -0.863 30.882 31.823 -0.131 0.000 0.670 41 V HN 0.631 nan 8.190 nan 0.000 0.461 42 E N -0.198 120.008 120.200 0.011 0.000 2.072 42 E HA -0.190 4.160 4.350 0.000 0.000 0.190 42 E C 2.244 178.841 176.600 -0.005 0.000 0.982 42 E CA 1.186 57.604 56.400 0.030 0.000 0.803 42 E CB -0.085 29.622 29.700 0.011 0.000 0.755 42 E HN 0.690 nan 8.360 nan 0.000 0.453 43 E N 0.535 120.700 120.200 -0.059 0.000 2.107 43 E HA -0.144 4.206 4.350 0.000 0.000 0.191 43 E C 2.185 178.696 176.600 -0.148 0.000 0.982 43 E CA 0.573 56.921 56.400 -0.086 0.000 0.809 43 E CB 0.106 29.749 29.700 -0.095 0.000 0.756 43 E HN 0.148 nan 8.360 nan 0.000 0.459 44 Q N -0.538 119.100 119.800 -0.270 0.000 2.187 44 Q HA -0.072 4.268 4.340 0.000 0.000 0.199 44 Q C 1.123 176.779 176.000 -0.573 0.000 0.957 44 Q CA 1.216 56.706 55.803 -0.522 0.000 0.857 44 Q CB 0.225 28.447 28.738 -0.860 0.000 0.929 44 Q HN 0.499 nan 8.270 nan 0.000 0.453 45 Y N -0.557 119.752 120.300 0.016 0.000 2.445 45 Y HA 0.143 4.693 4.550 0.000 0.000 0.247 45 Y C -0.013 175.909 175.900 0.036 0.000 1.129 45 Y CA -0.471 57.655 58.100 0.043 0.000 1.251 45 Y CB 0.921 39.429 38.460 0.081 0.000 1.176 45 Y HN -0.006 nan 8.280 nan 0.000 0.522 46 D N 1.793 122.267 120.400 0.124 0.000 2.872 46 D HA -0.128 4.512 4.640 0.000 0.000 0.248 46 D C -1.012 175.346 176.300 0.097 0.000 1.104 46 D CA 0.919 54.969 54.000 0.083 0.000 0.784 46 D CB -0.865 39.977 40.800 0.070 0.000 1.036 46 D HN 0.251 nan 8.370 nan 0.000 0.426 47 V N -1.725 118.247 119.914 0.097 0.000 3.206 47 V HA 0.794 4.914 4.120 0.000 0.000 0.305 47 V C 0.056 176.189 176.094 0.064 0.000 1.257 47 V CA -0.639 61.712 62.300 0.085 0.000 1.057 47 V CB 2.242 34.132 31.823 0.111 0.000 1.075 47 V HN 0.090 nan 8.190 nan 0.000 0.443 48 T N 1.825 116.411 114.554 0.053 0.000 2.770 48 T HA 0.564 4.914 4.350 0.000 0.000 0.297 48 T C -0.308 174.418 174.700 0.044 0.000 0.997 48 T CA -0.224 61.901 62.100 0.040 0.000 0.949 48 T CB 1.018 69.905 68.868 0.031 0.000 0.941 48 T HN 0.712 nan 8.240 nan 0.000 0.457 49 V N 4.953 124.891 119.914 0.041 0.000 2.385 49 V HA 0.153 4.273 4.120 0.000 0.000 0.269 49 V C 1.172 177.286 176.094 0.033 0.000 1.043 49 V CA -0.278 62.047 62.300 0.043 0.000 0.906 49 V CB 1.010 32.858 31.823 0.041 0.000 0.995 49 V HN 0.814 nan 8.190 nan 0.000 0.467 50 E N 3.001 123.222 120.200 0.035 0.000 2.011 50 E HA -0.020 4.330 4.350 0.000 0.000 0.191 50 E C 0.747 177.363 176.600 0.027 0.000 0.980 50 E CA 0.793 57.210 56.400 0.028 0.000 0.814 50 E CB 0.254 29.971 29.700 0.028 0.000 0.775 50 E HN 0.745 nan 8.360 nan 0.000 0.454 51 Q N 0.224 120.043 119.800 0.031 0.000 2.394 51 Q HA 0.475 4.815 4.340 0.000 0.000 0.273 51 Q C -1.652 174.368 176.000 0.035 0.000 1.089 51 Q CA -0.504 55.316 55.803 0.028 0.000 0.812 51 Q CB 2.349 31.102 28.738 0.025 0.000 1.353 51 Q HN -0.110 nan 8.270 nan 0.000 0.438 52 V N 3.855 123.787 119.914 0.030 0.000 2.525 52 V HA 0.442 4.562 4.120 0.000 0.000 0.299 52 V C -0.802 175.307 176.094 0.025 0.000 1.034 52 V CA -0.901 61.419 62.300 0.033 0.000 0.863 52 V CB 1.831 33.671 31.823 0.028 0.000 0.999 52 V HN 0.775 nan 8.190 nan 0.000 0.423 53 N N 2.706 121.422 118.700 0.025 0.000 2.362 53 N HA 0.642 5.382 4.740 0.000 0.000 0.298 53 N C -0.397 175.120 175.510 0.011 0.000 1.048 53 N CA -0.324 52.734 53.050 0.014 0.000 0.858 53 N CB 2.679 41.172 38.487 0.009 0.000 1.218 53 N HN 0.793 nan 8.380 nan 0.000 0.488 54 T N -1.263 113.294 114.554 0.005 0.000 2.887 54 T HA 0.464 4.814 4.350 0.000 0.000 0.288 54 T C -0.594 174.100 174.700 -0.010 0.000 1.021 54 T CA -0.853 61.247 62.100 -0.000 0.000 1.000 54 T CB 2.543 71.414 68.868 0.004 0.000 1.034 54 T HN 0.473 nan 8.240 nan 0.000 0.467 55 Q N 1.720 121.510 119.800 -0.018 0.000 2.289 55 Q HA 0.321 4.661 4.340 0.000 0.000 0.270 55 Q C -1.406 174.582 176.000 -0.020 0.000 1.038 55 Q CA -0.744 55.046 55.803 -0.021 0.000 0.812 55 Q CB 1.698 30.417 28.738 -0.031 0.000 1.300 55 Q HN 0.698 nan 8.270 nan 0.000 0.427 56 N N 2.804 121.494 118.700 -0.017 0.000 2.521 56 N HA 0.155 4.895 4.740 0.000 0.000 0.236 56 N C -0.865 174.639 175.510 -0.011 0.000 1.067 56 N CA 0.198 53.238 53.050 -0.016 0.000 0.939 56 N CB 1.138 39.613 38.487 -0.019 0.000 1.201 56 N HN 0.595 nan 8.380 nan 0.000 0.511 57 T N 2.201 116.752 114.554 -0.006 0.000 2.855 57 T HA 0.008 4.358 4.350 0.000 0.000 0.322 57 T C 1.842 176.546 174.700 0.007 0.000 1.088 57 T CA -0.055 62.048 62.100 0.005 0.000 1.104 57 T CB 0.687 69.570 68.868 0.026 0.000 0.996 57 T HN 0.267 nan 8.240 nan 0.000 0.549 58 M N 1.606 121.212 119.600 0.011 0.000 2.696 58 M HA 0.032 4.512 4.480 0.000 0.000 0.220 58 M C 0.325 176.633 176.300 0.013 0.000 1.133 58 M CA 0.603 55.908 55.300 0.009 0.000 1.016 58 M CB -0.916 31.689 32.600 0.009 0.000 1.740 58 M HN 0.470 nan 8.290 nan 0.000 0.502 59 D N -0.634 119.778 120.400 0.020 0.000 2.407 59 D HA 0.261 4.901 4.640 0.000 0.000 0.208 59 D C 1.574 177.885 176.300 0.018 0.000 1.083 59 D CA 0.807 54.823 54.000 0.026 0.000 0.844 59 D CB 0.635 41.463 40.800 0.046 0.000 0.967 59 D HN 0.462 nan 8.370 nan 0.000 0.506 60 G N 0.708 109.513 108.800 0.007 0.000 2.195 60 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 60 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 60 G C 0.282 175.177 174.900 -0.009 0.000 0.984 60 G CA -0.018 45.079 45.100 -0.004 0.000 0.633 60 G HN 0.377 nan 8.290 nan 0.000 0.525 61 E N -0.155 120.048 120.200 0.006 0.000 2.243 61 E HA 0.604 4.954 4.350 0.000 0.000 0.260 61 E C -0.224 176.374 176.600 -0.002 0.000 0.985 61 E CA -0.890 55.512 56.400 0.003 0.000 0.858 61 E CB 1.614 31.332 29.700 0.030 0.000 1.210 61 E HN 0.201 nan 8.360 nan 0.000 0.411 62 K N 1.479 121.872 120.400 -0.011 0.000 2.182 62 K HA 0.278 4.598 4.320 0.000 0.000 0.262 62 K C -0.957 175.641 176.600 -0.004 0.000 0.957 62 K CA -0.556 55.724 56.287 -0.012 0.000 0.842 62 K CB 1.286 33.775 32.500 -0.019 0.000 1.099 62 K HN 0.269 nan 8.250 nan 0.000 0.438 63 K N 2.028 122.418 120.400 -0.016 0.000 2.156 63 K HA 0.608 4.928 4.320 0.000 0.000 0.254 63 K C -1.685 174.906 176.600 -0.015 0.000 0.950 63 K CA -0.747 55.517 56.287 -0.037 0.000 0.849 63 K CB 1.772 34.197 32.500 -0.126 0.000 1.100 63 K HN 0.662 nan 8.250 nan 0.000 0.434 64 A N 2.855 125.689 122.820 0.023 0.000 2.381 64 A HA 0.456 4.776 4.320 0.000 0.000 0.299 64 A C -1.425 176.211 177.584 0.087 0.000 1.049 64 A CA -0.700 51.373 52.037 0.060 0.000 0.715 64 A CB 1.600 20.654 19.000 0.091 0.000 1.222 64 A HN 0.426 nan 8.150 nan 0.000 0.428 65 V N 3.718 123.661 119.914 0.049 0.000 2.294 65 V HA 0.299 4.419 4.120 0.000 0.000 0.272 65 V C -0.322 175.817 176.094 0.076 0.000 1.027 65 V CA -0.345 61.981 62.300 0.044 0.000 0.823 65 V CB 1.030 32.852 31.823 -0.001 0.000 1.030 65 V HN 0.624 nan 8.190 nan 0.000 0.457 66 V N 5.925 125.922 119.914 0.137 0.000 2.350 66 V HA 0.446 4.566 4.120 0.000 0.000 0.276 66 V C 0.410 176.569 176.094 0.108 0.000 1.028 66 V CA -0.652 61.729 62.300 0.135 0.000 0.860 66 V CB 1.354 33.297 31.823 0.200 0.000 0.990 66 V HN 0.792 nan 8.190 nan 0.000 0.453 67 R N 4.347 124.890 120.500 0.073 0.000 2.349 67 R HA 0.637 4.977 4.340 0.000 0.000 0.299 67 R C -0.667 175.670 176.300 0.062 0.000 1.027 67 R CA -0.487 55.649 56.100 0.059 0.000 0.958 67 R CB 0.836 31.163 30.300 0.045 0.000 1.047 67 R HN 0.675 nan 8.270 nan 0.000 0.468 68 L N 1.248 122.507 121.223 0.060 0.000 2.544 68 L HA 0.413 4.753 4.340 0.000 0.000 0.256 68 L C 0.397 177.294 176.870 0.045 0.000 1.097 68 L CA -0.871 54.003 54.840 0.057 0.000 0.812 68 L CB 1.346 43.441 42.059 0.060 0.000 1.440 68 L HN 0.705 nan 8.230 nan 0.000 0.496 69 S N -1.919 113.805 115.700 0.041 0.000 2.578 69 S HA 0.191 4.661 4.470 0.000 0.000 0.283 69 S C 0.491 175.110 174.600 0.032 0.000 1.195 69 S CA -0.713 57.507 58.200 0.034 0.000 1.050 69 S CB 1.358 64.576 63.200 0.030 0.000 1.012 69 S HN 0.616 nan 8.310 nan 0.000 0.511 70 E N 0.485 120.702 120.200 0.028 0.000 2.394 70 E HA -0.212 4.138 4.350 0.000 0.000 0.202 70 E C 0.876 177.491 176.600 0.024 0.000 1.029 70 E CA 1.021 57.437 56.400 0.026 0.000 0.855 70 E CB -0.024 29.689 29.700 0.021 0.000 0.770 70 E HN 0.708 nan 8.360 nan 0.000 0.527 71 D N 0.571 120.986 120.400 0.025 0.000 2.249 71 D HA -0.060 4.580 4.640 0.000 0.000 0.205 71 D C 0.149 176.465 176.300 0.027 0.000 0.962 71 D CA 0.567 54.581 54.000 0.023 0.000 0.860 71 D CB 0.337 41.150 40.800 0.023 0.000 0.955 71 D HN 0.095 nan 8.370 nan 0.000 0.505 72 D N 0.179 120.598 120.400 0.032 0.000 2.326 72 D HA 0.177 4.817 4.640 0.000 0.000 0.248 72 D C -0.622 175.699 176.300 0.035 0.000 1.001 72 D CA -0.347 53.675 54.000 0.036 0.000 0.961 72 D CB 1.793 42.620 40.800 0.046 0.000 1.183 72 D HN -0.011 nan 8.370 nan 0.000 0.502 73 D N -0.051 120.368 120.400 0.033 0.000 2.473 73 D HA 0.300 4.940 4.640 0.000 0.000 0.253 73 D C 0.550 176.869 176.300 0.032 0.000 1.233 73 D CA -0.577 53.441 54.000 0.031 0.000 0.908 73 D CB 1.815 42.628 40.800 0.021 0.000 1.170 73 D HN 0.340 nan 8.370 nan 0.000 0.558 74 A N 4.053 126.895 122.820 0.036 0.000 1.884 74 A HA -0.287 4.033 4.320 0.000 0.000 0.219 74 A C 1.906 179.523 177.584 0.056 0.000 1.197 74 A CA 1.767 53.822 52.037 0.031 0.000 0.637 74 A CB -0.530 18.485 19.000 0.024 0.000 0.827 74 A HN 0.753 nan 8.150 nan 0.000 0.450 75 Q N -0.737 119.106 119.800 0.072 0.000 2.118 75 Q HA -0.273 4.067 4.340 0.000 0.000 0.211 75 Q C 2.116 178.139 176.000 0.038 0.000 0.998 75 Q CA 2.092 57.953 55.803 0.097 0.000 0.872 75 Q CB -0.280 28.462 28.738 0.006 0.000 0.925 75 Q HN 0.810 nan 8.270 nan 0.000 0.414 76 E N -0.258 119.946 120.200 0.006 0.000 2.028 76 E HA -0.135 4.215 4.350 0.000 0.000 0.190 76 E C 2.211 178.831 176.600 0.033 0.000 0.984 76 E CA 1.353 57.751 56.400 -0.004 0.000 0.800 76 E CB -0.053 29.646 29.700 -0.002 0.000 0.758 76 E HN 0.152 nan 8.360 nan 0.000 0.448 77 V N 2.032 121.965 119.914 0.033 0.000 2.282 77 V HA -0.313 3.807 4.120 0.000 0.000 0.249 77 V C 2.486 178.585 176.094 0.009 0.000 1.057 77 V CA 1.979 64.288 62.300 0.017 0.000 1.032 77 V CB -0.972 30.840 31.823 -0.018 0.000 0.645 77 V HN 0.310 nan 8.190 nan 0.000 0.447 78 A N 0.802 123.648 122.820 0.043 0.000 2.024 78 A HA -0.235 4.085 4.320 0.000 0.000 0.220 78 A C 2.538 180.246 177.584 0.205 0.000 1.164 78 A CA 2.316 54.401 52.037 0.080 0.000 0.643 78 A CB -0.709 18.387 19.000 0.160 0.000 0.806 78 A HN 0.748 nan 8.150 nan 0.000 0.451 79 S N -0.083 115.754 115.700 0.227 0.000 2.368 79 S HA -0.168 4.302 4.470 0.000 0.000 0.224 79 S C 1.943 176.620 174.600 0.127 0.000 1.029 79 S CA 1.211 59.532 58.200 0.201 0.000 0.988 79 S CB -0.383 62.853 63.200 0.060 0.000 0.838 79 S HN 0.611 nan 8.310 nan 0.000 0.462 80 R N 0.891 121.450 120.500 0.098 0.000 2.189 80 R HA 0.294 4.634 4.340 0.000 0.000 0.218 80 R C 0.478 176.853 176.300 0.124 0.000 1.074 80 R CA 0.841 57.004 56.100 0.104 0.000 0.991 80 R CB -0.360 30.010 30.300 0.116 0.000 0.883 80 R HN 0.507 nan 8.270 nan 0.000 0.457 81 I N 1.073 121.699 120.570 0.093 0.000 2.204 81 I HA 0.198 4.368 4.170 0.000 0.000 0.285 81 I C 1.170 177.325 176.117 0.064 0.000 1.112 81 I CA -0.307 61.052 61.300 0.098 0.000 1.502 81 I CB -0.226 37.755 38.000 -0.033 0.000 1.499 81 I HN 0.252 nan 8.210 nan 0.000 0.661 82 G N 2.982 111.828 108.800 0.077 0.000 2.698 82 G HA2 -0.408 3.552 3.960 0.000 0.000 0.337 82 G HA3 -0.408 3.552 3.960 0.000 0.000 0.337 82 G C 0.907 175.817 174.900 0.017 0.000 1.196 82 G CA 1.133 46.260 45.100 0.045 0.000 0.965 82 G HN 0.372 nan 8.290 nan 0.000 0.550 83 V N -0.325 119.558 119.914 -0.052 0.000 0.684 83 V HA -0.372 3.748 4.120 0.000 0.000 0.092 83 V C 1.826 177.831 176.094 -0.148 0.000 0.942 83 V CA 3.234 65.434 62.300 -0.167 0.000 3.129 83 V CB -1.673 29.983 31.823 -0.278 0.000 0.286 83 V HN 1.037 nan 8.190 nan 0.000 0.241 84 F N 0.000 119.931 119.950 -0.032 0.000 2.286 84 F HA 0.000 4.527 4.527 0.000 0.000 0.279 84 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 84 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 84 F HN 0.000 nan 8.300 nan 0.000 0.574