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 3gdz_1_D DATA FIRST_RESID -1 DATA SEQUENCE NAXNIQALLS EKVSQALIAA GAPADCEPQV RQSAKVQFGD YQANGVXAVA DATA SEQUENCE KKLGXAPRQL AEQVLSHLDL NGIANKVEIA GPGFINIFLD PAFLADNVNR DATA SEQUENCE ALQS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.510 175.510 -0.001 0.000 1.280 -1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 -1 N CB 0.000 38.490 38.487 0.005 0.000 1.341 3 I N 2.122 122.708 120.570 0.027 0.000 2.252 3 I HA -0.217 3.953 4.170 0.000 0.000 0.245 3 I C 2.408 178.401 176.117 -0.207 0.000 1.102 3 I CA 1.128 62.418 61.300 -0.016 0.000 1.385 3 I CB 0.078 38.111 38.000 0.055 0.000 1.064 3 I HN 0.643 nan 8.210 nan 0.000 0.414 4 Q N 0.948 120.642 119.800 -0.177 0.000 2.046 4 Q HA -0.204 4.137 4.340 0.000 0.000 0.200 4 Q C 2.330 178.255 176.000 -0.125 0.000 0.975 4 Q CA 1.924 57.591 55.803 -0.227 0.000 0.836 4 Q CB -0.124 28.640 28.738 0.043 0.000 0.896 4 Q HN 0.521 nan 8.270 nan 0.000 0.428 5 A N 0.680 123.468 122.820 -0.053 0.000 1.883 5 A HA -0.202 4.118 4.320 0.000 0.000 0.217 5 A C 2.021 179.578 177.584 -0.044 0.000 1.186 5 A CA 1.465 53.483 52.037 -0.031 0.000 0.624 5 A CB -0.972 18.023 19.000 -0.008 0.000 0.822 5 A HN 0.506 nan 8.150 nan 0.000 0.444 6 L N -0.127 121.068 121.223 -0.046 0.000 1.990 6 L HA -0.200 4.140 4.340 0.000 0.000 0.213 6 L C 2.395 179.217 176.870 -0.081 0.000 1.072 6 L CA 1.969 56.781 54.840 -0.047 0.000 0.755 6 L CB -0.434 41.613 42.059 -0.020 0.000 0.889 6 L HN 0.442 nan 8.230 nan 0.000 0.432 7 L N -1.558 119.582 121.223 -0.137 0.000 2.017 7 L HA -0.206 4.134 4.340 0.000 0.000 0.208 7 L C 2.530 179.349 176.870 -0.086 0.000 1.073 7 L CA 1.393 56.145 54.840 -0.145 0.000 0.745 7 L CB -0.788 41.116 42.059 -0.259 0.000 0.894 7 L HN 0.241 nan 8.230 nan 0.000 0.432 8 S N -0.279 115.377 115.700 -0.074 0.000 2.365 8 S HA -0.274 4.197 4.470 0.000 0.000 0.225 8 S C 1.864 176.448 174.600 -0.026 0.000 1.039 8 S CA 1.872 60.052 58.200 -0.033 0.000 1.033 8 S CB -0.229 62.959 63.200 -0.020 0.000 0.887 8 S HN 0.398 nan 8.310 nan 0.000 0.447 9 E N 1.486 121.668 120.200 -0.031 0.000 2.051 9 E HA -0.145 4.205 4.350 0.000 0.000 0.192 9 E C 1.948 178.532 176.600 -0.025 0.000 0.991 9 E CA 1.329 57.714 56.400 -0.024 0.000 0.799 9 E CB -0.062 29.625 29.700 -0.023 0.000 0.748 9 E HN 0.215 nan 8.360 nan 0.000 0.449 10 K N -0.007 120.374 120.400 -0.032 0.000 2.057 10 K HA -0.058 4.263 4.320 0.000 0.000 0.206 10 K C 2.250 178.841 176.600 -0.015 0.000 1.050 10 K CA 1.277 57.547 56.287 -0.027 0.000 0.935 10 K CB -0.630 31.847 32.500 -0.039 0.000 0.715 10 K HN 0.149 nan 8.250 nan 0.000 0.439 11 V N 1.497 121.402 119.914 -0.015 0.000 2.427 11 V HA -0.191 3.929 4.120 0.000 0.000 0.248 11 V C 2.671 178.764 176.094 -0.003 0.000 1.051 11 V CA 1.919 64.218 62.300 -0.001 0.000 1.048 11 V CB -0.547 31.278 31.823 0.003 0.000 0.666 11 V HN 0.372 nan 8.190 nan 0.000 0.456 12 S N -0.299 115.395 115.700 -0.010 0.000 2.359 12 S HA -0.305 4.165 4.470 0.000 0.000 0.224 12 S C 2.060 176.647 174.600 -0.022 0.000 1.035 12 S CA 2.155 60.347 58.200 -0.014 0.000 1.018 12 S CB -0.217 62.975 63.200 -0.014 0.000 0.876 12 S HN 0.713 nan 8.310 nan 0.000 0.448 13 Q N 0.433 120.218 119.800 -0.024 0.000 2.079 13 Q HA 0.044 4.385 4.340 0.000 0.000 0.200 13 Q C 2.590 178.561 176.000 -0.049 0.000 0.974 13 Q CA 1.463 57.244 55.803 -0.035 0.000 0.840 13 Q CB -0.443 28.278 28.738 -0.029 0.000 0.898 13 Q HN 0.707 nan 8.270 nan 0.000 0.430 14 A N 0.727 123.538 122.820 -0.016 0.000 1.933 14 A HA -0.162 4.158 4.320 0.000 0.000 0.218 14 A C 2.053 179.629 177.584 -0.013 0.000 1.175 14 A CA 1.116 53.163 52.037 0.017 0.000 0.628 14 A CB -0.620 18.424 19.000 0.073 0.000 0.814 14 A HN 0.285 nan 8.150 nan 0.000 0.444 15 L N -0.674 120.542 121.223 -0.010 0.000 2.027 15 L HA -0.158 4.182 4.340 0.000 0.000 0.206 15 L C 2.488 179.330 176.870 -0.046 0.000 1.074 15 L CA 1.265 56.098 54.840 -0.011 0.000 0.745 15 L CB -0.466 41.588 42.059 -0.008 0.000 0.898 15 L HN 0.377 nan 8.230 nan 0.000 0.433 16 I N -0.099 120.434 120.570 -0.061 0.000 2.118 16 I HA -0.352 3.818 4.170 0.000 0.000 0.241 16 I C 2.790 178.827 176.117 -0.133 0.000 1.070 16 I CA 1.372 62.626 61.300 -0.076 0.000 1.327 16 I CB -0.572 37.391 38.000 -0.062 0.000 1.034 16 I HN 0.228 nan 8.210 nan 0.000 0.405 17 A N 0.615 123.299 122.820 -0.226 0.000 1.986 17 A HA -0.203 4.117 4.320 0.000 0.000 0.220 17 A C 2.364 179.676 177.584 -0.454 0.000 1.171 17 A CA 2.061 53.836 52.037 -0.437 0.000 0.640 17 A CB -0.791 17.753 19.000 -0.761 0.000 0.811 17 A HN 0.488 nan 8.150 nan 0.000 0.451 18 A N -2.410 120.247 122.820 -0.271 0.000 2.238 18 A HA 0.428 4.748 4.320 0.000 0.000 0.208 18 A C 1.643 179.220 177.584 -0.011 0.000 1.177 18 A CA 1.250 53.278 52.037 -0.015 0.000 0.804 18 A CB -0.590 18.484 19.000 0.123 0.000 0.823 18 A HN 1.853 nan 8.150 nan 0.000 0.482 19 G N -2.432 106.339 108.800 -0.048 0.000 2.183 19 G HA2 0.214 4.174 3.960 0.000 0.000 0.168 19 G HA3 0.214 4.174 3.960 0.000 0.000 0.168 19 G C 0.347 175.231 174.900 -0.025 0.000 1.008 19 G CA 0.010 45.093 45.100 -0.029 0.000 0.677 19 G HN 1.367 nan 8.290 nan 0.000 0.498 20 A N 0.608 123.410 122.820 -0.029 0.000 2.386 20 A HA 0.713 5.033 4.320 0.000 0.000 0.248 20 A C -1.358 176.211 177.584 -0.025 0.000 1.082 20 A CA -0.668 51.354 52.037 -0.024 0.000 0.789 20 A CB 0.020 19.007 19.000 -0.022 0.000 1.025 20 A HN 0.156 nan 8.150 nan 0.000 0.490 21 P HA 0.118 nan 4.420 nan 0.000 0.267 21 P C 0.739 178.027 177.300 -0.020 0.000 1.201 21 P CA 0.744 63.833 63.100 -0.018 0.000 0.775 21 P CB 0.567 32.258 31.700 -0.014 0.000 0.854 22 A N 2.395 125.203 122.820 -0.019 0.000 2.067 22 A HA -0.154 4.166 4.320 0.000 0.000 0.219 22 A C 1.172 178.747 177.584 -0.016 0.000 1.158 22 A CA 1.751 53.776 52.037 -0.019 0.000 0.661 22 A CB -0.973 18.016 19.000 -0.018 0.000 0.801 22 A HN 0.648 nan 8.150 nan 0.000 0.452 23 D N -0.475 119.917 120.400 -0.013 0.000 2.395 23 D HA 0.100 4.741 4.640 0.000 0.000 0.226 23 D C 0.704 176.998 176.300 -0.009 0.000 1.146 23 D CA 0.015 54.009 54.000 -0.010 0.000 0.830 23 D CB -1.800 38.995 40.800 -0.008 0.000 0.958 23 D HN 0.467 nan 8.370 nan 0.000 0.501 24 C N 0.130 119.423 119.300 -0.012 0.000 2.703 24 C HA 0.409 4.869 4.460 0.000 0.000 0.411 24 C C 0.330 175.316 174.990 -0.007 0.000 1.290 24 C CA -0.864 58.148 59.018 -0.011 0.000 2.054 24 C CB 0.542 28.274 27.740 -0.014 0.000 2.732 24 C HN 0.197 nan 8.230 nan 0.000 0.650 25 E N 3.920 124.118 120.200 -0.004 0.000 2.114 25 E HA 0.274 4.624 4.350 0.000 0.000 0.266 25 E C -1.635 174.967 176.600 0.004 0.000 0.896 25 E CA -1.709 54.692 56.400 0.001 0.000 0.750 25 E CB 1.629 31.331 29.700 0.003 0.000 1.121 25 E HN 0.605 nan 8.360 nan 0.000 0.413 26 P HA -0.142 nan 4.420 nan 0.000 0.222 26 P C -0.171 177.144 177.300 0.025 0.000 1.147 26 P CA 0.595 63.702 63.100 0.012 0.000 0.790 26 P CB 0.479 32.184 31.700 0.009 0.000 0.780 27 Q N -1.432 118.385 119.800 0.028 0.000 2.452 27 Q HA -0.114 4.226 4.340 0.000 0.000 0.318 27 Q C -0.422 175.614 176.000 0.061 0.000 1.386 27 Q CA 0.451 56.279 55.803 0.042 0.000 0.872 27 Q CB -2.650 26.113 28.738 0.041 0.000 1.151 27 Q HN 0.201 nan 8.270 nan 0.000 0.417 28 V N 1.042 120.993 119.914 0.062 0.000 2.530 28 V HA 0.353 4.473 4.120 0.000 0.000 0.282 28 V C 0.871 177.048 176.094 0.138 0.000 1.048 28 V CA 0.336 62.694 62.300 0.095 0.000 0.997 28 V CB 1.330 33.189 31.823 0.060 0.000 0.987 28 V HN 0.277 nan 8.190 nan 0.000 0.477 29 R N 2.657 123.260 120.500 0.170 0.000 2.740 29 R HA 0.394 4.735 4.340 0.000 0.000 0.273 29 R C -0.910 175.433 176.300 0.072 0.000 0.998 29 R CA -0.953 55.231 56.100 0.139 0.000 0.900 29 R CB 2.219 32.549 30.300 0.050 0.000 1.223 29 R HN 0.713 nan 8.270 nan 0.000 0.466 30 Q N 0.844 120.580 119.800 -0.108 0.000 2.283 30 Q HA 0.020 4.360 4.340 0.000 0.000 0.301 30 Q C -0.221 175.627 176.000 -0.252 0.000 1.063 30 Q CA 0.622 56.153 55.803 -0.453 0.000 0.952 30 Q CB 0.747 29.275 28.738 -0.350 0.000 1.166 30 Q HN 0.309 nan 8.270 nan 0.000 0.381 31 S N 1.037 116.568 115.700 -0.281 0.000 2.562 31 S HA 0.204 4.674 4.470 0.000 0.000 0.281 31 S C 1.027 175.584 174.600 -0.071 0.000 1.333 31 S CA 0.118 58.237 58.200 -0.135 0.000 1.052 31 S CB 0.887 64.017 63.200 -0.118 0.000 0.884 31 S HN 0.733 nan 8.310 nan 0.000 0.506 32 A N 4.643 127.466 122.820 0.005 0.000 1.851 32 A HA 0.191 4.511 4.320 0.000 0.000 0.216 32 A C 1.209 178.810 177.584 0.028 0.000 1.195 32 A CA 1.848 53.904 52.037 0.032 0.000 0.622 32 A CB -0.911 18.132 19.000 0.072 0.000 0.831 32 A HN 0.944 nan 8.150 nan 0.000 0.444 33 K N -1.033 119.413 120.400 0.077 0.000 2.259 33 K HA 0.633 4.954 4.320 0.000 0.000 0.249 33 K C 0.748 177.268 176.600 -0.133 0.000 0.942 33 K CA 0.031 56.259 56.287 -0.098 0.000 0.816 33 K CB 0.940 33.263 32.500 -0.295 0.000 1.155 33 K HN 0.303 nan 8.250 nan 0.000 0.428 34 V N 1.849 121.687 119.914 -0.128 0.000 2.317 34 V HA -0.341 3.780 4.120 0.000 0.000 0.251 34 V C 2.903 178.945 176.094 -0.087 0.000 1.065 34 V CA 2.575 64.820 62.300 -0.093 0.000 1.049 34 V CB -0.389 31.401 31.823 -0.056 0.000 0.651 34 V HN 1.012 nan 8.190 nan 0.000 0.450 35 Q N -0.597 119.097 119.800 -0.177 0.000 2.364 35 Q HA -0.192 4.148 4.340 0.000 0.000 0.209 35 Q C 1.660 177.641 176.000 -0.031 0.000 0.977 35 Q CA 1.780 57.511 55.803 -0.120 0.000 0.885 35 Q CB -0.394 28.195 28.738 -0.249 0.000 0.941 35 Q HN 0.561 nan 8.270 nan 0.000 0.464 36 F N 1.036 120.952 119.950 -0.056 0.000 2.773 36 F HA 0.392 4.919 4.527 0.000 0.000 0.304 36 F C 1.635 177.094 175.800 -0.568 0.000 1.129 36 F CA 0.362 58.260 58.000 -0.170 0.000 1.378 36 F CB -0.060 38.837 39.000 -0.171 0.000 1.095 36 F HN 0.311 nan 8.300 nan 0.000 0.565 37 G N 0.271 108.657 108.800 -0.689 0.000 2.545 37 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 37 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 37 G C 0.403 175.039 174.900 -0.441 0.000 1.314 37 G CA -0.057 44.317 45.100 -1.210 0.000 0.906 37 G HN 0.152 nan 8.290 nan 0.000 0.563 38 D N -0.880 119.347 120.400 -0.288 0.000 2.262 38 D HA 0.183 4.824 4.640 0.000 0.000 0.212 38 D C 0.353 176.477 176.300 -0.294 0.000 0.964 38 D CA 1.455 55.364 54.000 -0.151 0.000 0.875 38 D CB 0.541 41.394 40.800 0.088 0.000 0.996 38 D HN 0.323 nan 8.370 nan 0.000 0.497 39 Y N -0.118 120.114 120.300 -0.114 0.000 2.581 39 Y HA 0.383 4.933 4.550 0.000 0.000 0.345 39 Y C -0.386 175.464 175.900 -0.083 0.000 1.036 39 Y CA -0.937 57.122 58.100 -0.069 0.000 1.042 39 Y CB 2.158 40.601 38.460 -0.028 0.000 1.289 39 Y HN -0.360 nan 8.280 nan 0.000 0.471 40 Q N 1.145 121.012 119.800 0.112 0.000 2.347 40 Q HA 0.812 5.152 4.340 0.000 0.000 0.271 40 Q C -1.670 174.389 176.000 0.099 0.000 1.064 40 Q CA -0.921 54.911 55.803 0.049 0.000 0.800 40 Q CB 2.101 30.805 28.738 -0.057 0.000 1.304 40 Q HN 0.776 nan 8.270 nan 0.000 0.438 41 A N 3.254 126.137 122.820 0.104 0.000 2.260 41 A HA 0.459 4.780 4.320 0.000 0.000 0.314 41 A C -0.484 177.181 177.584 0.135 0.000 1.257 41 A CA -0.543 51.553 52.037 0.098 0.000 0.871 41 A CB 0.371 19.411 19.000 0.068 0.000 1.166 41 A HN 0.865 nan 8.150 nan 0.000 0.522 42 N N 2.314 121.092 118.700 0.131 0.000 2.235 42 N HA 0.075 4.816 4.740 0.000 0.000 0.231 42 N C 1.056 176.583 175.510 0.028 0.000 1.177 42 N CA 0.713 53.862 53.050 0.165 0.000 0.874 42 N CB 1.200 39.845 38.487 0.264 0.000 1.097 42 N HN 0.720 nan 8.380 nan 0.000 0.518 43 G N 0.130 108.937 108.800 0.011 0.000 3.088 43 G HA2 0.127 4.087 3.960 0.000 0.000 0.217 43 G HA3 0.127 4.087 3.960 0.000 0.000 0.217 43 G C 0.799 175.674 174.900 -0.040 0.000 1.159 43 G CA 0.011 45.104 45.100 -0.013 0.000 0.760 43 G HN -0.002 nan 8.290 nan 0.000 0.550 47 V N 1.320 121.213 119.914 -0.036 0.000 2.358 47 V HA -0.113 4.007 4.120 0.000 0.000 0.246 47 V C 3.011 179.088 176.094 -0.028 0.000 1.047 47 V CA 2.395 64.678 62.300 -0.028 0.000 1.035 47 V CB -1.207 30.602 31.823 -0.023 0.000 0.658 47 V HN 0.776 nan 8.190 nan 0.000 0.452 48 A N 0.592 123.391 122.820 -0.036 0.000 1.985 48 A HA -0.389 3.931 4.320 0.000 0.000 0.223 48 A C 2.203 179.771 177.584 -0.027 0.000 1.189 48 A CA 3.111 55.128 52.037 -0.033 0.000 0.658 48 A CB -0.412 18.561 19.000 -0.045 0.000 0.820 48 A HN 0.618 nan 8.150 nan 0.000 0.464 49 K N -0.089 120.295 120.400 -0.028 0.000 2.325 49 K HA 0.086 4.407 4.320 0.000 0.000 0.203 49 K C 1.786 178.374 176.600 -0.020 0.000 1.128 49 K CA 1.192 57.462 56.287 -0.028 0.000 0.931 49 K CB -0.306 32.175 32.500 -0.032 0.000 1.125 49 K HN 0.398 nan 8.250 nan 0.000 0.487 50 K N 0.722 121.110 120.400 -0.020 0.000 2.362 50 K HA 0.006 4.327 4.320 0.000 0.000 0.200 50 K C 1.154 177.746 176.600 -0.014 0.000 1.046 50 K CA 1.236 57.513 56.287 -0.015 0.000 0.952 50 K CB -0.078 32.413 32.500 -0.015 0.000 0.753 50 K HN 0.239 nan 8.250 nan 0.000 0.466 51 L N 0.928 122.142 121.223 -0.015 0.000 2.607 51 L HA 0.232 4.573 4.340 0.000 0.000 0.228 51 L C 0.772 177.635 176.870 -0.011 0.000 1.123 51 L CA 0.110 54.943 54.840 -0.012 0.000 0.890 51 L CB 0.072 42.124 42.059 -0.011 0.000 1.103 51 L HN 0.539 nan 8.230 nan 0.000 0.468 55 P HA -0.180 nan 4.420 nan 0.000 0.218 55 P C 1.300 178.567 177.300 -0.056 0.000 1.148 55 P CA 0.955 64.016 63.100 -0.064 0.000 0.822 55 P CB 0.217 31.856 31.700 -0.102 0.000 0.784 56 R N -0.226 120.248 120.500 -0.043 0.000 2.092 56 R HA -0.090 4.250 4.340 0.000 0.000 0.231 56 R C 2.790 179.080 176.300 -0.016 0.000 1.119 56 R CA 1.822 57.906 56.100 -0.026 0.000 0.970 56 R CB -1.494 28.797 30.300 -0.015 0.000 0.864 56 R HN 0.303 nan 8.270 nan 0.000 0.440 57 Q N 1.140 120.931 119.800 -0.015 0.000 2.030 57 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 57 Q C 2.146 178.141 176.000 -0.007 0.000 0.986 57 Q CA 1.812 57.609 55.803 -0.010 0.000 0.843 57 Q CB -0.937 27.796 28.738 -0.009 0.000 0.904 57 Q HN 0.264 nan 8.270 nan 0.000 0.420 58 L N 0.448 121.665 121.223 -0.009 0.000 2.042 58 L HA 0.039 4.380 4.340 0.000 0.000 0.210 58 L C 2.714 179.586 176.870 0.004 0.000 1.076 58 L CA 2.373 57.213 54.840 -0.001 0.000 0.749 58 L CB -0.951 41.103 42.059 -0.010 0.000 0.893 58 L HN 0.451 nan 8.230 nan 0.000 0.432 59 A N -1.027 121.788 122.820 -0.007 0.000 1.972 59 A HA -0.217 4.103 4.320 0.000 0.000 0.219 59 A C 2.172 179.761 177.584 0.009 0.000 1.169 59 A CA 1.732 53.770 52.037 0.001 0.000 0.635 59 A CB -0.569 18.428 19.000 -0.006 0.000 0.810 59 A HN 0.615 nan 8.150 nan 0.000 0.446 60 E N -0.397 119.803 120.200 0.000 0.000 2.072 60 E HA -0.211 4.139 4.350 0.000 0.000 0.191 60 E C 2.307 178.890 176.600 -0.028 0.000 0.985 60 E CA 1.347 57.741 56.400 -0.009 0.000 0.801 60 E CB -0.167 29.526 29.700 -0.012 0.000 0.750 60 E HN 0.743 nan 8.360 nan 0.000 0.452 61 Q N 0.238 120.029 119.800 -0.016 0.000 2.050 61 Q HA -0.144 4.197 4.340 0.000 0.000 0.202 61 Q C 2.414 178.418 176.000 0.007 0.000 0.980 61 Q CA 1.330 57.117 55.803 -0.027 0.000 0.840 61 Q CB -0.108 28.655 28.738 0.042 0.000 0.898 61 Q HN 0.151 nan 8.270 nan 0.000 0.424 62 V N 1.036 120.998 119.914 0.080 0.000 2.282 62 V HA -0.278 3.842 4.120 0.000 0.000 0.249 62 V C 2.174 178.311 176.094 0.072 0.000 1.057 62 V CA 1.591 63.964 62.300 0.123 0.000 1.032 62 V CB -0.470 31.395 31.823 0.069 0.000 0.645 62 V HN 0.271 nan 8.190 nan 0.000 0.447 63 L N 0.824 122.057 121.223 0.016 0.000 2.131 63 L HA -0.134 4.206 4.340 0.000 0.000 0.210 63 L C 2.723 179.566 176.870 -0.046 0.000 1.092 63 L CA 2.187 57.027 54.840 -0.000 0.000 0.759 63 L CB -0.800 41.261 42.059 0.003 0.000 0.903 63 L HN 0.568 nan 8.230 nan 0.000 0.435 64 S N -1.912 113.708 115.700 -0.133 0.000 2.419 64 S HA -0.196 4.274 4.470 0.000 0.000 0.233 64 S C 1.839 176.281 174.600 -0.263 0.000 1.016 64 S CA 1.048 59.111 58.200 -0.228 0.000 0.974 64 S CB -0.576 62.425 63.200 -0.331 0.000 0.786 64 S HN 0.528 nan 8.310 nan 0.000 0.492 65 H N -0.186 118.881 119.070 -0.004 0.000 2.562 65 H HA 0.381 4.938 4.556 0.000 0.000 0.267 65 H C 0.125 175.447 175.328 -0.009 0.000 0.959 65 H CA -0.099 55.945 56.048 -0.007 0.000 1.204 65 H CB -0.047 29.711 29.762 -0.008 0.000 1.430 65 H HN 0.343 nan 8.280 nan 0.000 0.545 66 L N 2.625 123.898 121.223 0.084 0.000 2.265 66 L HA 0.202 4.542 4.340 0.000 0.000 0.288 66 L C -0.276 176.604 176.870 0.017 0.000 1.058 66 L CA -0.188 54.679 54.840 0.046 0.000 0.809 66 L CB 0.893 42.974 42.059 0.037 0.000 1.179 66 L HN -0.083 nan 8.230 nan 0.000 0.429 67 D N 5.369 125.772 120.400 0.006 0.000 2.464 67 D HA 0.215 4.855 4.640 0.000 0.000 0.243 67 D C 0.173 176.454 176.300 -0.032 0.000 1.104 67 D CA -0.128 53.866 54.000 -0.010 0.000 0.883 67 D CB 0.751 41.548 40.800 -0.006 0.000 1.050 67 D HN 0.613 nan 8.370 nan 0.000 0.524 68 L N 2.331 123.531 121.223 -0.038 0.000 2.769 68 L HA 0.194 4.534 4.340 0.000 0.000 0.240 68 L C 0.559 177.376 176.870 -0.088 0.000 1.163 68 L CA -0.500 54.295 54.840 -0.076 0.000 0.962 68 L CB -0.147 41.871 42.059 -0.068 0.000 1.258 68 L HN 0.101 nan 8.230 nan 0.000 0.513 69 N N 1.713 120.379 118.700 -0.056 0.000 2.217 69 N HA 0.012 4.753 4.740 0.000 0.000 0.268 69 N C 1.308 176.775 175.510 -0.072 0.000 1.290 69 N CA 1.457 54.479 53.050 -0.047 0.000 0.831 69 N CB 0.706 39.176 38.487 -0.027 0.000 1.057 69 N HN 0.420 nan 8.380 nan 0.000 0.481 70 G N 1.457 110.220 108.800 -0.060 0.000 2.225 70 G HA2 -0.285 3.675 3.960 0.000 0.000 0.254 70 G HA3 -0.285 3.675 3.960 0.000 0.000 0.254 70 G C 0.832 175.626 174.900 -0.178 0.000 0.988 70 G CA 0.517 45.584 45.100 -0.055 0.000 0.625 70 G HN 0.546 nan 8.290 nan 0.000 0.527 71 I N 0.348 120.724 120.570 -0.324 0.000 3.366 71 I HA 0.546 4.716 4.170 0.000 0.000 0.267 71 I C 1.454 177.375 176.117 -0.326 0.000 1.149 71 I CA 0.738 61.605 61.300 -0.721 0.000 1.436 71 I CB 0.258 37.832 38.000 -0.710 0.000 1.379 71 I HN 0.343 nan 8.210 nan 0.000 0.460 72 A N 0.732 123.468 122.820 -0.141 0.000 2.330 72 A HA 0.349 4.669 4.320 0.000 0.000 0.327 72 A C 0.336 177.943 177.584 0.038 0.000 1.155 72 A CA -0.403 51.636 52.037 0.003 0.000 0.803 72 A CB 0.845 19.863 19.000 0.031 0.000 1.208 72 A HN 0.249 nan 8.150 nan 0.000 0.477 73 N N 1.187 119.941 118.700 0.090 0.000 2.270 73 N HA -0.039 4.701 4.740 0.000 0.000 0.181 73 N C 0.310 175.850 175.510 0.049 0.000 1.016 73 N CA 1.577 54.667 53.050 0.067 0.000 0.870 73 N CB 0.035 38.568 38.487 0.077 0.000 0.979 73 N HN 0.645 nan 8.380 nan 0.000 0.431 74 K N -0.652 119.808 120.400 0.101 0.000 2.527 74 K HA 0.447 4.767 4.320 0.000 0.000 0.260 74 K C -1.961 174.770 176.600 0.217 0.000 0.937 74 K CA -0.744 55.583 56.287 0.067 0.000 0.826 74 K CB 2.198 34.614 32.500 -0.141 0.000 1.359 74 K HN -0.214 nan 8.250 nan 0.000 0.434 75 V N 2.749 122.757 119.914 0.157 0.000 2.569 75 V HA 0.383 4.504 4.120 0.000 0.000 0.301 75 V C -1.037 175.152 176.094 0.159 0.000 1.044 75 V CA -0.803 61.616 62.300 0.197 0.000 0.874 75 V CB 1.723 33.614 31.823 0.112 0.000 1.002 75 V HN 0.793 nan 8.190 nan 0.000 0.424 76 E N 3.690 124.027 120.200 0.229 0.000 2.277 76 E HA 0.648 4.998 4.350 0.000 0.000 0.266 76 E C -1.162 175.535 176.600 0.162 0.000 0.901 76 E CA -0.870 55.634 56.400 0.172 0.000 0.782 76 E CB 3.030 32.851 29.700 0.203 0.000 1.228 76 E HN 0.565 nan 8.360 nan 0.000 0.424 77 I N 1.900 122.540 120.570 0.118 0.000 2.365 77 I HA 0.476 4.646 4.170 0.000 0.000 0.291 77 I C -0.154 176.040 176.117 0.129 0.000 1.004 77 I CA -0.230 61.136 61.300 0.110 0.000 1.311 77 I CB 1.227 39.267 38.000 0.067 0.000 1.401 77 I HN 0.442 nan 8.210 nan 0.000 0.491 78 A N 4.371 127.287 122.820 0.161 0.000 2.435 78 A HA 0.857 5.178 4.320 0.000 0.000 0.304 78 A C 0.236 177.956 177.584 0.226 0.000 1.064 78 A CA 0.044 52.186 52.037 0.176 0.000 0.727 78 A CB 1.208 20.304 19.000 0.161 0.000 1.284 78 A HN 1.058 nan 8.150 nan 0.000 0.415 79 G N 1.408 110.318 108.800 0.183 0.000 2.566 79 G HA2 -0.195 3.766 3.960 0.000 0.000 0.280 79 G HA3 -0.195 3.766 3.960 0.000 0.000 0.280 79 G C -1.766 173.168 174.900 0.057 0.000 1.225 79 G CA 0.185 45.395 45.100 0.182 0.000 0.966 79 G HN 1.032 nan 8.290 nan 0.000 0.560 80 P HA 0.321 nan 4.420 nan 0.000 0.235 80 P C 0.724 177.867 177.300 -0.263 0.000 1.725 80 P CA 1.435 64.442 63.100 -0.155 0.000 0.894 80 P CB -0.125 31.467 31.700 -0.181 0.000 1.704 81 G N -0.788 107.895 108.800 -0.194 0.000 2.154 81 G HA2 -0.208 3.753 3.960 0.000 0.000 0.186 81 G HA3 -0.208 3.753 3.960 0.000 0.000 0.186 81 G C -0.179 174.622 174.900 -0.166 0.000 1.000 81 G CA -0.805 44.200 45.100 -0.160 0.000 0.664 81 G HN 0.166 nan 8.290 nan 0.000 0.513 82 F N 0.620 120.547 119.950 -0.038 0.000 2.572 82 F HA 0.476 5.003 4.527 0.000 0.000 0.370 82 F C 1.314 177.098 175.800 -0.026 0.000 1.103 82 F CA 0.024 57.990 58.000 -0.057 0.000 1.286 82 F CB 0.538 39.464 39.000 -0.125 0.000 1.105 82 F HN -0.011 nan 8.300 nan 0.000 0.583 83 I N 4.373 125.055 120.570 0.187 0.000 2.328 83 I HA 0.213 4.384 4.170 0.000 0.000 0.287 83 I C -0.572 175.615 176.117 0.116 0.000 1.012 83 I CA -0.640 60.738 61.300 0.130 0.000 1.195 83 I CB 0.667 38.721 38.000 0.091 0.000 1.350 83 I HN 0.448 nan 8.210 nan 0.000 0.464 84 N N 7.876 126.658 118.700 0.137 0.000 2.426 84 N HA 0.506 5.247 4.740 0.000 0.000 0.275 84 N C -0.694 174.884 175.510 0.112 0.000 1.019 84 N CA -0.252 52.850 53.050 0.086 0.000 0.941 84 N CB 1.987 40.571 38.487 0.161 0.000 1.123 84 N HN 0.438 nan 8.380 nan 0.000 0.486 85 I N 2.649 123.208 120.570 -0.019 0.000 2.355 85 I HA 0.310 4.481 4.170 0.000 0.000 0.288 85 I C -0.609 175.493 176.117 -0.025 0.000 0.999 85 I CA -0.575 60.771 61.300 0.078 0.000 1.163 85 I CB 0.623 38.678 38.000 0.092 0.000 1.316 85 I HN 0.275 nan 8.210 nan 0.000 0.454 86 F N 6.751 126.758 119.950 0.095 0.000 2.350 86 F HA 0.408 4.936 4.527 0.000 0.000 0.365 86 F C 0.282 176.136 175.800 0.091 0.000 1.122 86 F CA -0.610 57.445 58.000 0.092 0.000 1.139 86 F CB 0.645 39.686 39.000 0.068 0.000 1.220 86 F HN 0.195 nan 8.300 nan 0.000 0.499 87 L N 2.809 124.171 121.223 0.231 0.000 2.439 87 L HA 0.114 4.454 4.340 0.000 0.000 0.269 87 L C 0.440 177.437 176.870 0.211 0.000 1.179 87 L CA -0.312 54.657 54.840 0.215 0.000 0.828 87 L CB 0.369 42.584 42.059 0.260 0.000 1.106 87 L HN 0.496 nan 8.230 nan 0.000 0.467 88 D N 4.448 124.971 120.400 0.205 0.000 2.343 88 D HA 0.066 4.706 4.640 0.000 0.000 0.255 88 D C -1.545 174.886 176.300 0.218 0.000 1.187 88 D CA -1.903 52.210 54.000 0.189 0.000 0.875 88 D CB 1.468 42.368 40.800 0.167 0.000 1.136 88 D HN 0.220 nan 8.370 nan 0.000 0.469 89 P HA -0.112 nan 4.420 nan 0.000 0.220 89 P C 0.885 178.238 177.300 0.089 0.000 1.148 89 P CA 0.823 63.989 63.100 0.110 0.000 0.803 89 P CB 0.241 31.988 31.700 0.079 0.000 0.782 90 A N -0.453 122.429 122.820 0.104 0.000 1.930 90 A HA -0.116 4.204 4.320 0.000 0.000 0.215 90 A C 2.064 179.704 177.584 0.093 0.000 1.176 90 A CA 0.815 52.899 52.037 0.079 0.000 0.632 90 A CB -1.699 17.348 19.000 0.078 0.000 0.819 90 A HN 0.138 nan 8.150 nan 0.000 0.445 91 F N 0.879 120.846 119.950 0.028 0.000 2.126 91 F HA -0.154 4.373 4.527 0.000 0.000 0.299 91 F C 1.771 177.587 175.800 0.027 0.000 1.096 91 F CA 1.694 59.709 58.000 0.025 0.000 1.255 91 F CB -0.303 38.713 39.000 0.027 0.000 0.997 91 F HN 0.141 nan 8.300 nan 0.000 0.479 92 L N 0.038 121.171 121.223 -0.150 0.000 2.027 92 L HA -0.153 4.187 4.340 0.000 0.000 0.206 92 L C 2.850 179.602 176.870 -0.196 0.000 1.074 92 L CA 1.223 55.933 54.840 -0.217 0.000 0.745 92 L CB -1.253 40.812 42.059 0.010 0.000 0.898 92 L HN 0.245 nan 8.230 nan 0.000 0.433 93 A N -0.207 122.553 122.820 -0.100 0.000 1.969 93 A HA -0.279 4.041 4.320 0.000 0.000 0.218 93 A C 1.934 179.457 177.584 -0.101 0.000 1.169 93 A CA 2.096 54.089 52.037 -0.073 0.000 0.635 93 A CB -0.600 18.383 19.000 -0.029 0.000 0.810 93 A HN 0.499 nan 8.150 nan 0.000 0.445 94 D N -0.745 119.574 120.400 -0.136 0.000 2.123 94 D HA -0.148 4.492 4.640 0.000 0.000 0.200 94 D C 1.819 178.009 176.300 -0.183 0.000 0.976 94 D CA 1.322 55.245 54.000 -0.127 0.000 0.831 94 D CB -0.176 40.571 40.800 -0.088 0.000 0.974 94 D HN 0.408 nan 8.370 nan 0.000 0.469 95 N N -0.538 117.957 118.700 -0.342 0.000 2.069 95 N HA -0.152 4.588 4.740 0.000 0.000 0.191 95 N C 1.694 177.099 175.510 -0.175 0.000 1.031 95 N CA 1.433 54.289 53.050 -0.323 0.000 0.852 95 N CB -0.164 38.001 38.487 -0.538 0.000 1.018 95 N HN 0.082 nan 8.380 nan 0.000 0.423 96 V N 1.070 120.892 119.914 -0.152 0.000 2.287 96 V HA -0.236 3.884 4.120 0.000 0.000 0.248 96 V C 2.001 178.055 176.094 -0.066 0.000 1.053 96 V CA 1.667 63.915 62.300 -0.086 0.000 1.027 96 V CB -0.731 31.052 31.823 -0.066 0.000 0.646 96 V HN 0.430 nan 8.190 nan 0.000 0.447 97 N N 0.260 118.919 118.700 -0.067 0.000 2.104 97 N HA -0.170 4.571 4.740 0.000 0.000 0.190 97 N C 1.977 177.463 175.510 -0.041 0.000 1.024 97 N CA 1.459 54.482 53.050 -0.046 0.000 0.853 97 N CB -0.375 38.088 38.487 -0.040 0.000 1.008 97 N HN 0.489 nan 8.380 nan 0.000 0.424 98 R N 0.519 120.988 120.500 -0.052 0.000 2.096 98 R HA 0.040 4.381 4.340 0.000 0.000 0.235 98 R C 2.126 178.407 176.300 -0.031 0.000 1.127 98 R CA 1.239 57.316 56.100 -0.039 0.000 0.968 98 R CB -0.223 30.052 30.300 -0.043 0.000 0.861 98 R HN 0.189 nan 8.270 nan 0.000 0.440 99 A N 0.588 123.385 122.820 -0.038 0.000 2.014 99 A HA -0.032 4.288 4.320 0.000 0.000 0.218 99 A C 1.873 179.445 177.584 -0.020 0.000 1.163 99 A CA 0.936 52.956 52.037 -0.027 0.000 0.652 99 A CB -0.117 18.865 19.000 -0.030 0.000 0.808 99 A HN 0.187 nan 8.150 nan 0.000 0.449 100 L N -0.652 120.557 121.223 -0.022 0.000 2.607 100 L HA 0.118 4.458 4.340 0.000 0.000 0.228 100 L C 1.720 178.582 176.870 -0.014 0.000 1.123 100 L CA 0.257 55.087 54.840 -0.017 0.000 0.890 100 L CB -0.315 41.733 42.059 -0.018 0.000 1.103 100 L HN 0.535 nan 8.230 nan 0.000 0.468 101 Q N 1.171 120.962 119.800 -0.014 0.000 2.388 101 Q HA 0.535 4.875 4.340 0.000 0.000 0.246 101 Q C 0.262 176.257 176.000 -0.008 0.000 1.246 101 Q CA 0.777 56.574 55.803 -0.011 0.000 0.895 101 Q CB -0.496 28.235 28.738 -0.011 0.000 1.510 101 Q HN 0.588 nan 8.270 nan 0.000 0.503 102 S N 0.000 115.696 115.700 -0.007 0.000 2.498 102 S HA 0.000 4.470 4.470 0.000 0.000 0.327 102 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 102 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 102 S HN 0.000 nan 8.310 nan 0.000 0.517