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_B DATA FIRST_RESID -1 DATA SEQUENCE NAXNIQALLS EKVSQALIAA GAPADCEPQV RQSAKVQFGD YQANGVXAVA DATA SEQUENCE KKLGXAPRQL AEQVLSHLDL NGIANKVEIA GPGFINIFLD PAFLADNVNR DATA SEQUENCE ALQSERL 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 0.000 175.508 175.510 -0.004 0.000 1.280 -1 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 -1 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 I N 1.613 122.177 120.570 -0.011 0.000 2.226 3 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 3 I C 2.399 178.356 176.117 -0.266 0.000 1.100 3 I CA 1.114 62.379 61.300 -0.059 0.000 1.374 3 I CB 0.018 38.004 38.000 -0.023 0.000 1.057 3 I HN 0.641 nan 8.210 nan 0.000 0.413 4 Q N 1.284 120.889 119.800 -0.325 0.000 2.061 4 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 4 Q C 2.311 178.223 176.000 -0.146 0.000 0.984 4 Q CA 2.247 57.859 55.803 -0.318 0.000 0.846 4 Q CB -0.113 28.571 28.738 -0.090 0.000 0.902 4 Q HN 0.540 nan 8.270 nan 0.000 0.421 5 A N 0.654 123.427 122.820 -0.078 0.000 1.930 5 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 5 A C 1.985 179.542 177.584 -0.046 0.000 1.175 5 A CA 1.273 53.284 52.037 -0.043 0.000 0.627 5 A CB -0.677 18.312 19.000 -0.019 0.000 0.815 5 A HN 0.508 nan 8.150 nan 0.000 0.443 6 L N -0.354 120.839 121.223 -0.051 0.000 2.017 6 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 6 L C 2.235 179.065 176.870 -0.068 0.000 1.073 6 L CA 1.673 56.488 54.840 -0.042 0.000 0.745 6 L CB -0.362 41.688 42.059 -0.015 0.000 0.894 6 L HN 0.375 nan 8.230 nan 0.000 0.432 7 L N -1.102 120.056 121.223 -0.109 0.000 2.093 7 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 7 L C 2.733 179.564 176.870 -0.065 0.000 1.085 7 L CA 1.379 56.155 54.840 -0.107 0.000 0.755 7 L CB -0.673 41.285 42.059 -0.168 0.000 0.904 7 L HN 0.422 nan 8.230 nan 0.000 0.435 8 S N -0.166 115.498 115.700 -0.061 0.000 2.368 8 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 8 S C 1.930 176.513 174.600 -0.027 0.000 1.029 8 S CA 1.615 59.795 58.200 -0.033 0.000 0.988 8 S CB -0.060 63.125 63.200 -0.026 0.000 0.838 8 S HN 0.409 nan 8.310 nan 0.000 0.462 9 E N 1.478 121.660 120.200 -0.030 0.000 2.077 9 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 9 E C 2.063 178.647 176.600 -0.027 0.000 0.989 9 E CA 1.402 57.786 56.400 -0.025 0.000 0.800 9 E CB -0.208 29.479 29.700 -0.022 0.000 0.746 9 E HN 0.314 nan 8.360 nan 0.000 0.452 10 K N -0.030 120.351 120.400 -0.032 0.000 2.063 10 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 10 K C 2.205 178.794 176.600 -0.019 0.000 1.048 10 K CA 1.369 57.639 56.287 -0.028 0.000 0.928 10 K CB -0.670 31.807 32.500 -0.038 0.000 0.713 10 K HN 0.154 nan 8.250 nan 0.000 0.442 11 V N 1.094 120.997 119.914 -0.018 0.000 2.453 11 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 11 V C 2.613 178.696 176.094 -0.018 0.000 1.048 11 V CA 1.757 64.051 62.300 -0.010 0.000 1.049 11 V CB -0.387 31.434 31.823 -0.003 0.000 0.672 11 V HN 0.363 nan 8.190 nan 0.000 0.457 12 S N -0.247 115.439 115.700 -0.022 0.000 2.353 12 S HA -0.332 4.138 4.470 -0.000 0.000 0.222 12 S C 2.069 176.646 174.600 -0.039 0.000 1.035 12 S CA 2.310 60.494 58.200 -0.028 0.000 1.025 12 S CB -0.272 62.913 63.200 -0.024 0.000 0.902 12 S HN 0.704 nan 8.310 nan 0.000 0.440 13 Q N 0.486 120.263 119.800 -0.037 0.000 2.077 13 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 13 Q C 2.575 178.528 176.000 -0.078 0.000 0.989 13 Q CA 1.760 57.534 55.803 -0.049 0.000 0.853 13 Q CB -0.502 28.216 28.738 -0.033 0.000 0.907 13 Q HN 0.728 nan 8.270 nan 0.000 0.418 14 A N 0.643 123.431 122.820 -0.052 0.000 1.933 14 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 14 A C 2.080 179.596 177.584 -0.113 0.000 1.175 14 A CA 1.049 53.053 52.037 -0.054 0.000 0.628 14 A CB -0.620 18.402 19.000 0.036 0.000 0.814 14 A HN 0.286 nan 8.150 nan 0.000 0.444 15 L N -0.642 120.539 121.223 -0.071 0.000 2.017 15 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 15 L C 2.491 179.301 176.870 -0.100 0.000 1.073 15 L CA 1.335 56.134 54.840 -0.067 0.000 0.745 15 L CB -0.442 41.590 42.059 -0.045 0.000 0.894 15 L HN 0.382 nan 8.230 nan 0.000 0.432 16 I N -0.223 120.285 120.570 -0.102 0.000 2.208 16 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 16 I C 2.685 178.706 176.117 -0.159 0.000 1.097 16 I CA 1.299 62.537 61.300 -0.103 0.000 1.363 16 I CB -0.436 37.517 38.000 -0.080 0.000 1.051 16 I HN 0.217 nan 8.210 nan 0.000 0.413 17 A N 0.366 123.024 122.820 -0.269 0.000 2.070 17 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 17 A C 2.278 179.575 177.584 -0.479 0.000 1.159 17 A CA 1.617 53.383 52.037 -0.451 0.000 0.656 17 A CB -0.551 17.982 19.000 -0.780 0.000 0.800 17 A HN 0.448 nan 8.150 nan 0.000 0.453 18 A N -2.264 120.356 122.820 -0.335 0.000 2.275 18 A HA 0.457 4.777 4.320 -0.000 0.000 0.212 18 A C 1.570 179.120 177.584 -0.058 0.000 1.201 18 A CA 1.116 53.087 52.037 -0.111 0.000 0.843 18 A CB -0.457 18.535 19.000 -0.013 0.000 0.873 18 A HN 1.704 nan 8.150 nan 0.000 0.492 19 G N -2.089 106.663 108.800 -0.079 0.000 2.192 19 G HA2 0.180 4.140 3.960 -0.000 0.000 0.193 19 G HA3 0.180 4.140 3.960 -0.000 0.000 0.193 19 G C 0.475 175.349 174.900 -0.043 0.000 0.999 19 G CA 0.038 45.109 45.100 -0.048 0.000 0.659 19 G HN 1.417 nan 8.290 nan 0.000 0.503 20 A N 0.797 123.587 122.820 -0.050 0.000 2.406 20 A HA 0.667 4.987 4.320 -0.000 0.000 0.243 20 A C -1.316 176.245 177.584 -0.038 0.000 1.082 20 A CA -0.322 51.691 52.037 -0.041 0.000 0.786 20 A CB -0.064 18.911 19.000 -0.043 0.000 1.029 20 A HN 0.195 nan 8.150 nan 0.000 0.495 21 P HA 0.234 nan 4.420 nan 0.000 0.270 21 P C 0.590 177.873 177.300 -0.028 0.000 1.223 21 P CA 0.481 63.565 63.100 -0.027 0.000 0.785 21 P CB 0.616 32.303 31.700 -0.022 0.000 0.923 22 A N 1.853 124.657 122.820 -0.025 0.000 2.172 22 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 22 A C 1.031 178.602 177.584 -0.021 0.000 1.154 22 A CA 1.608 53.630 52.037 -0.025 0.000 0.701 22 A CB -1.009 17.978 19.000 -0.022 0.000 0.789 22 A HN 0.641 nan 8.150 nan 0.000 0.465 23 D N -0.832 119.557 120.400 -0.019 0.000 2.462 23 D HA 0.102 4.742 4.640 -0.000 0.000 0.221 23 D C 0.604 176.894 176.300 -0.016 0.000 1.173 23 D CA -0.014 53.977 54.000 -0.016 0.000 0.831 23 D CB -1.791 39.002 40.800 -0.013 0.000 1.001 23 D HN 0.428 nan 8.370 nan 0.000 0.499 24 C N 0.274 119.562 119.300 -0.020 0.000 2.657 24 C HA 0.425 4.885 4.460 -0.000 0.000 0.420 24 C C 0.392 175.371 174.990 -0.018 0.000 1.323 24 C CA -0.995 58.010 59.018 -0.021 0.000 1.894 24 C CB -0.213 27.511 27.740 -0.027 0.000 2.681 24 C HN 0.237 nan 8.230 nan 0.000 0.613 25 E N 3.831 124.022 120.200 -0.016 0.000 2.092 25 E HA 0.253 4.603 4.350 -0.000 0.000 0.271 25 E C -1.813 174.780 176.600 -0.011 0.000 0.919 25 E CA -1.478 54.916 56.400 -0.011 0.000 0.760 25 E CB 1.468 31.165 29.700 -0.006 0.000 1.106 25 E HN 0.555 nan 8.360 nan 0.000 0.408 26 P HA -0.157 nan 4.420 nan 0.000 0.223 26 P C -0.536 176.770 177.300 0.010 0.000 1.151 26 P CA 0.569 63.667 63.100 -0.004 0.000 0.787 26 P CB 0.301 32.000 31.700 -0.003 0.000 0.788 27 Q N -1.828 117.982 119.800 0.016 0.000 2.452 27 Q HA -0.131 4.209 4.340 -0.000 0.000 0.318 27 Q C -0.557 175.478 176.000 0.057 0.000 1.386 27 Q CA 0.347 56.170 55.803 0.034 0.000 0.872 27 Q CB -2.654 26.104 28.738 0.032 0.000 1.151 27 Q HN 0.170 nan 8.270 nan 0.000 0.417 28 V N 1.479 121.425 119.914 0.054 0.000 2.508 28 V HA 0.267 4.387 4.120 -0.000 0.000 0.281 28 V C 0.920 177.088 176.094 0.123 0.000 1.041 28 V CA 0.539 62.889 62.300 0.084 0.000 1.016 28 V CB 0.870 32.719 31.823 0.043 0.000 0.984 28 V HN 0.306 nan 8.190 nan 0.000 0.478 29 R N 2.811 123.411 120.500 0.166 0.000 2.817 29 R HA 0.406 4.746 4.340 -0.000 0.000 0.268 29 R C -0.674 175.730 176.300 0.173 0.000 1.027 29 R CA -1.030 55.169 56.100 0.165 0.000 0.928 29 R CB 1.786 32.142 30.300 0.094 0.000 1.228 29 R HN 0.742 nan 8.270 nan 0.000 0.469 30 Q N 1.276 121.113 119.800 0.061 0.000 2.310 30 Q HA -0.005 4.335 4.340 -0.000 0.000 0.315 30 Q C -0.721 175.217 176.000 -0.103 0.000 1.081 30 Q CA 0.570 56.272 55.803 -0.168 0.000 0.981 30 Q CB 0.588 29.239 28.738 -0.146 0.000 1.184 30 Q HN 0.469 nan 8.270 nan 0.000 0.389 31 S N 2.606 118.209 115.700 -0.163 0.000 2.558 31 S HA 0.086 4.556 4.470 -0.000 0.000 0.288 31 S C 0.880 175.464 174.600 -0.027 0.000 1.318 31 S CA 0.047 58.209 58.200 -0.063 0.000 1.056 31 S CB 1.089 64.230 63.200 -0.099 0.000 0.853 31 S HN 0.771 nan 8.310 nan 0.000 0.505 32 A N 3.626 126.480 122.820 0.057 0.000 2.067 32 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 32 A C 0.738 178.329 177.584 0.012 0.000 1.158 32 A CA 1.161 53.231 52.037 0.054 0.000 0.661 32 A CB 0.019 19.062 19.000 0.072 0.000 0.801 32 A HN 0.712 nan 8.150 nan 0.000 0.452 33 K N -1.915 118.465 120.400 -0.034 0.000 2.532 33 K HA 0.365 4.685 4.320 -0.000 0.000 0.265 33 K C 0.730 177.170 176.600 -0.267 0.000 0.948 33 K CA 0.062 56.187 56.287 -0.269 0.000 0.842 33 K CB 2.179 34.276 32.500 -0.671 0.000 1.392 33 K HN -0.017 nan 8.250 nan 0.000 0.436 34 V N -1.078 118.700 119.914 -0.226 0.000 2.626 34 V HA -0.216 3.904 4.120 -0.000 0.000 0.252 34 V C 1.885 177.884 176.094 -0.158 0.000 1.067 34 V CA 1.531 63.731 62.300 -0.166 0.000 1.081 34 V CB -0.566 31.193 31.823 -0.107 0.000 0.686 34 V HN 0.909 nan 8.190 nan 0.000 0.468 35 Q N -0.274 119.367 119.800 -0.264 0.000 2.297 35 Q HA -0.144 4.196 4.340 -0.000 0.000 0.208 35 Q C 1.252 177.211 176.000 -0.068 0.000 0.981 35 Q CA 1.647 57.319 55.803 -0.218 0.000 0.876 35 Q CB -0.084 28.393 28.738 -0.436 0.000 0.921 35 Q HN 0.727 nan 8.270 nan 0.000 0.446 36 F N -0.186 119.717 119.950 -0.078 0.000 2.639 36 F HA 0.398 4.925 4.527 -0.000 0.000 0.300 36 F C 1.238 176.701 175.800 -0.563 0.000 1.109 36 F CA 0.276 58.175 58.000 -0.168 0.000 1.335 36 F CB 0.185 39.096 39.000 -0.149 0.000 1.014 36 F HN 0.172 nan 8.300 nan 0.000 0.537 37 G N 0.414 108.747 108.800 -0.779 0.000 2.545 37 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 37 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 37 G C 0.484 175.076 174.900 -0.514 0.000 1.314 37 G CA 0.021 44.334 45.100 -1.311 0.000 0.906 37 G HN 0.162 nan 8.290 nan 0.000 0.563 38 D N -0.810 119.369 120.400 -0.368 0.000 2.269 38 D HA 0.170 4.810 4.640 -0.000 0.000 0.220 38 D C 0.462 176.468 176.300 -0.490 0.000 0.962 38 D CA 1.515 55.330 54.000 -0.307 0.000 0.884 38 D CB 0.357 41.105 40.800 -0.087 0.000 1.023 38 D HN 0.343 nan 8.370 nan 0.000 0.484 39 Y N 0.222 120.470 120.300 -0.086 0.000 2.570 39 Y HA 0.410 4.960 4.550 -0.000 0.000 0.345 39 Y C 0.030 175.908 175.900 -0.037 0.000 1.014 39 Y CA -0.911 57.168 58.100 -0.036 0.000 1.063 39 Y CB 1.780 40.239 38.460 -0.001 0.000 1.272 39 Y HN -0.353 nan 8.280 nan 0.000 0.477 40 Q N 1.009 120.896 119.800 0.145 0.000 2.377 40 Q HA 0.785 5.125 4.340 -0.000 0.000 0.271 40 Q C -1.253 174.827 176.000 0.133 0.000 1.077 40 Q CA -1.315 54.557 55.803 0.115 0.000 0.820 40 Q CB 2.633 31.418 28.738 0.079 0.000 1.347 40 Q HN 0.755 nan 8.270 nan 0.000 0.444 41 A N 1.832 124.720 122.820 0.114 0.000 2.260 41 A HA 0.341 4.661 4.320 -0.000 0.000 0.308 41 A C -0.284 177.358 177.584 0.097 0.000 1.254 41 A CA -0.443 51.645 52.037 0.085 0.000 0.874 41 A CB -0.051 18.978 19.000 0.048 0.000 1.153 41 A HN 0.899 nan 8.150 nan 0.000 0.527 42 N N 1.742 120.497 118.700 0.092 0.000 2.280 42 N HA 0.118 4.858 4.740 -0.000 0.000 0.192 42 N C 1.440 176.921 175.510 -0.049 0.000 1.109 42 N CA 0.693 53.797 53.050 0.090 0.000 0.855 42 N CB 0.659 39.246 38.487 0.168 0.000 0.974 42 N HN 0.701 nan 8.380 nan 0.000 0.482 43 G N -0.116 108.660 108.800 -0.040 0.000 3.042 43 G HA2 0.076 4.036 3.960 -0.000 0.000 0.212 43 G HA3 0.076 4.036 3.960 -0.000 0.000 0.212 43 G C 0.597 175.447 174.900 -0.084 0.000 1.166 43 G CA -0.104 44.964 45.100 -0.054 0.000 0.767 43 G HN 0.002 nan 8.290 nan 0.000 0.546 47 V N 1.108 120.992 119.914 -0.051 0.000 2.323 47 V HA -0.073 4.047 4.120 -0.000 0.000 0.244 47 V C 2.994 179.064 176.094 -0.039 0.000 1.041 47 V CA 2.402 64.677 62.300 -0.041 0.000 1.025 47 V CB -1.035 30.764 31.823 -0.041 0.000 0.656 47 V HN 0.697 nan 8.190 nan 0.000 0.451 48 A N -0.190 122.602 122.820 -0.047 0.000 1.940 48 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 48 A C 2.342 179.905 177.584 -0.035 0.000 1.176 48 A CA 2.277 54.290 52.037 -0.041 0.000 0.631 48 A CB -0.495 18.475 19.000 -0.050 0.000 0.814 48 A HN 0.526 nan 8.150 nan 0.000 0.446 49 K N -0.260 120.117 120.400 -0.039 0.000 2.057 49 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 49 K C 1.954 178.539 176.600 -0.025 0.000 1.050 49 K CA 1.645 57.913 56.287 -0.031 0.000 0.935 49 K CB -0.151 32.330 32.500 -0.033 0.000 0.715 49 K HN 0.424 nan 8.250 nan 0.000 0.439 50 K N 0.242 120.627 120.400 -0.025 0.000 2.217 50 K HA -0.008 4.311 4.320 -0.000 0.000 0.202 50 K C 1.640 178.229 176.600 -0.019 0.000 1.051 50 K CA 0.790 57.065 56.287 -0.020 0.000 0.952 50 K CB 0.158 32.645 32.500 -0.021 0.000 0.736 50 K HN 0.164 nan 8.250 nan 0.000 0.453 51 L N 0.067 121.277 121.223 -0.020 0.000 2.592 51 L HA 0.171 4.511 4.340 -0.000 0.000 0.227 51 L C 0.834 177.694 176.870 -0.015 0.000 1.127 51 L CA -0.237 54.592 54.840 -0.018 0.000 0.884 51 L CB -0.355 41.692 42.059 -0.019 0.000 1.065 51 L HN 0.267 nan 8.230 nan 0.000 0.457 55 P HA -0.236 nan 4.420 nan 0.000 0.216 55 P C 1.452 178.723 177.300 -0.048 0.000 1.153 55 P CA 1.301 64.366 63.100 -0.058 0.000 0.858 55 P CB 0.223 31.871 31.700 -0.087 0.000 0.789 56 R N 0.643 121.121 120.500 -0.036 0.000 2.081 56 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 56 R C 2.633 178.926 176.300 -0.012 0.000 1.131 56 R CA 1.964 58.052 56.100 -0.021 0.000 0.960 56 R CB -1.354 28.940 30.300 -0.010 0.000 0.856 56 R HN 0.198 nan 8.270 nan 0.000 0.436 57 Q N -0.409 119.385 119.800 -0.010 0.000 2.119 57 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 57 Q C 1.848 177.848 176.000 0.000 0.000 0.972 57 Q CA 1.563 57.363 55.803 -0.004 0.000 0.847 57 Q CB -0.166 28.570 28.738 -0.003 0.000 0.903 57 Q HN 0.381 nan 8.270 nan 0.000 0.433 58 L N 0.694 121.913 121.223 -0.007 0.000 2.056 58 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 58 L C 2.251 179.124 176.870 0.005 0.000 1.078 58 L CA 2.199 57.038 54.840 -0.002 0.000 0.749 58 L CB -0.978 41.070 42.059 -0.018 0.000 0.901 58 L HN 0.256 nan 8.230 nan 0.000 0.433 59 A N -0.721 122.094 122.820 -0.008 0.000 1.908 59 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 59 A C 2.163 179.757 177.584 0.016 0.000 1.181 59 A CA 1.883 53.919 52.037 -0.001 0.000 0.627 59 A CB -0.689 18.302 19.000 -0.014 0.000 0.818 59 A HN 0.609 nan 8.150 nan 0.000 0.445 60 E N -0.505 119.703 120.200 0.012 0.000 2.058 60 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 60 E C 2.314 178.923 176.600 0.015 0.000 0.997 60 E CA 1.642 58.048 56.400 0.011 0.000 0.801 60 E CB -0.198 29.505 29.700 0.005 0.000 0.746 60 E HN 0.745 nan 8.360 nan 0.000 0.450 61 Q N 0.054 119.873 119.800 0.032 0.000 2.119 61 Q HA -0.124 4.216 4.340 -0.000 0.000 0.201 61 Q C 2.344 178.437 176.000 0.155 0.000 0.972 61 Q CA 1.073 56.917 55.803 0.069 0.000 0.847 61 Q CB 0.092 28.894 28.738 0.107 0.000 0.903 61 Q HN 0.153 nan 8.270 nan 0.000 0.433 62 V N 0.777 120.760 119.914 0.115 0.000 2.287 62 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 62 V C 2.126 178.274 176.094 0.090 0.000 1.053 62 V CA 1.436 63.803 62.300 0.111 0.000 1.027 62 V CB -0.452 31.401 31.823 0.050 0.000 0.646 62 V HN 0.279 nan 8.190 nan 0.000 0.447 63 L N 0.973 122.226 121.223 0.050 0.000 2.042 63 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 63 L C 2.754 179.627 176.870 0.006 0.000 1.076 63 L CA 2.483 57.341 54.840 0.031 0.000 0.749 63 L CB -0.829 41.245 42.059 0.024 0.000 0.893 63 L HN 0.572 nan 8.230 nan 0.000 0.432 64 S N -2.521 113.158 115.700 -0.035 0.000 2.423 64 S HA -0.194 4.276 4.470 -0.000 0.000 0.231 64 S C 1.884 176.393 174.600 -0.151 0.000 1.014 64 S CA 1.031 59.165 58.200 -0.111 0.000 0.965 64 S CB -0.812 62.283 63.200 -0.174 0.000 0.785 64 S HN 0.561 nan 8.310 nan 0.000 0.495 65 H N 0.102 119.168 119.070 -0.006 0.000 2.462 65 H HA 0.329 4.885 4.556 -0.000 0.000 0.292 65 H C 0.199 175.521 175.328 -0.010 0.000 1.049 65 H CA 0.261 56.304 56.048 -0.008 0.000 1.334 65 H CB -0.064 29.693 29.762 -0.009 0.000 1.404 65 H HN 0.227 nan 8.280 nan 0.000 0.544 66 L N 1.756 123.037 121.223 0.096 0.000 2.410 66 L HA 0.076 4.416 4.340 -0.000 0.000 0.273 66 L C -0.332 176.551 176.870 0.022 0.000 1.152 66 L CA 0.031 54.901 54.840 0.050 0.000 0.855 66 L CB 0.572 42.654 42.059 0.038 0.000 1.129 66 L HN 0.157 nan 8.230 nan 0.000 0.463 67 D N 4.510 124.915 120.400 0.008 0.000 2.462 67 D HA 0.285 4.925 4.640 -0.000 0.000 0.245 67 D C -0.151 176.131 176.300 -0.030 0.000 1.122 67 D CA -0.153 53.842 54.000 -0.008 0.000 0.864 67 D CB 0.629 41.425 40.800 -0.007 0.000 1.098 67 D HN 0.493 nan 8.370 nan 0.000 0.541 68 L N 2.781 123.983 121.223 -0.035 0.000 3.168 68 L HA 0.283 4.623 4.340 -0.000 0.000 0.277 68 L C 0.229 177.054 176.870 -0.076 0.000 1.245 68 L CA -0.608 54.190 54.840 -0.070 0.000 1.035 68 L CB -0.032 41.992 42.059 -0.059 0.000 1.399 68 L HN 0.187 nan 8.230 nan 0.000 0.580 69 N N 1.532 120.202 118.700 -0.050 0.000 2.292 69 N HA 0.091 4.831 4.740 -0.000 0.000 0.258 69 N C 1.337 176.809 175.510 -0.062 0.000 1.261 69 N CA 1.420 54.446 53.050 -0.040 0.000 0.845 69 N CB 0.776 39.248 38.487 -0.024 0.000 1.064 69 N HN 0.414 nan 8.380 nan 0.000 0.471 70 G N 1.121 109.894 108.800 -0.046 0.000 2.205 70 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 70 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 70 G C 0.755 175.574 174.900 -0.134 0.000 0.980 70 G CA 0.574 45.651 45.100 -0.040 0.000 0.632 70 G HN 0.561 nan 8.290 nan 0.000 0.533 71 I N -0.070 120.344 120.570 -0.259 0.000 3.673 71 I HA 0.523 4.693 4.170 -0.000 0.000 0.281 71 I C 1.346 177.315 176.117 -0.247 0.000 1.182 71 I CA 0.673 61.612 61.300 -0.601 0.000 1.391 71 I CB 0.437 38.027 38.000 -0.683 0.000 1.383 71 I HN 0.334 nan 8.210 nan 0.000 0.456 72 A N 0.645 123.404 122.820 -0.103 0.000 2.331 72 A HA 0.433 4.753 4.320 -0.000 0.000 0.320 72 A C 0.017 177.632 177.584 0.053 0.000 1.138 72 A CA -0.424 51.629 52.037 0.027 0.000 0.790 72 A CB 0.740 19.767 19.000 0.045 0.000 1.206 72 A HN 0.113 nan 8.150 nan 0.000 0.470 73 N N 0.614 119.373 118.700 0.099 0.000 2.354 73 N HA 0.013 4.752 4.740 -0.000 0.000 0.179 73 N C 0.119 175.654 175.510 0.043 0.000 1.021 73 N CA 1.157 54.246 53.050 0.066 0.000 0.887 73 N CB 0.087 38.616 38.487 0.071 0.000 0.974 73 N HN 0.707 nan 8.380 nan 0.000 0.437 74 K N -0.123 120.329 120.400 0.086 0.000 2.542 74 K HA 0.381 4.701 4.320 -0.000 0.000 0.259 74 K C -1.891 174.815 176.600 0.177 0.000 0.932 74 K CA -0.417 55.892 56.287 0.037 0.000 0.820 74 K CB 2.013 34.406 32.500 -0.177 0.000 1.345 74 K HN -0.327 nan 8.250 nan 0.000 0.432 75 V N 2.720 122.711 119.914 0.128 0.000 2.577 75 V HA 0.456 4.576 4.120 -0.000 0.000 0.303 75 V C -0.860 175.322 176.094 0.146 0.000 1.042 75 V CA -0.795 61.615 62.300 0.183 0.000 0.872 75 V CB 1.771 33.664 31.823 0.116 0.000 0.998 75 V HN 0.811 nan 8.190 nan 0.000 0.423 76 E N 3.269 123.598 120.200 0.215 0.000 2.343 76 E HA 0.657 5.007 4.350 -0.000 0.000 0.270 76 E C -1.359 175.330 176.600 0.149 0.000 0.895 76 E CA -0.869 55.630 56.400 0.166 0.000 0.767 76 E CB 3.027 32.855 29.700 0.213 0.000 1.248 76 E HN 0.571 nan 8.360 nan 0.000 0.440 77 I N 1.677 122.309 120.570 0.104 0.000 2.385 77 I HA 0.522 4.692 4.170 -0.000 0.000 0.294 77 I C -0.266 175.904 176.117 0.088 0.000 0.988 77 I CA -0.443 60.908 61.300 0.085 0.000 1.265 77 I CB 1.522 39.555 38.000 0.054 0.000 1.388 77 I HN 0.415 nan 8.210 nan 0.000 0.480 78 A N 4.322 127.191 122.820 0.082 0.000 2.365 78 A HA 0.847 5.167 4.320 -0.000 0.000 0.318 78 A C 0.387 178.043 177.584 0.121 0.000 1.091 78 A CA 0.098 52.167 52.037 0.054 0.000 0.763 78 A CB 1.113 20.039 19.000 -0.123 0.000 1.248 78 A HN 1.066 nan 8.150 nan 0.000 0.442 79 G N 2.347 111.206 108.800 0.098 0.000 2.583 79 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.292 79 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.292 79 G C -0.887 174.059 174.900 0.076 0.000 1.203 79 G CA 0.430 45.603 45.100 0.121 0.000 0.987 79 G HN 0.951 nan 8.290 nan 0.000 0.554 80 P HA 0.262 nan 4.420 nan 0.000 0.249 80 P C 0.906 178.138 177.300 -0.113 0.000 1.229 80 P CA 2.124 65.199 63.100 -0.042 0.000 0.788 80 P CB 0.261 31.920 31.700 -0.069 0.000 1.072 81 G N -1.382 107.336 108.800 -0.137 0.000 3.216 81 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.221 81 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.221 81 G C -0.339 174.439 174.900 -0.203 0.000 0.949 81 G CA -0.727 44.281 45.100 -0.155 0.000 0.952 81 G HN 0.035 nan 8.290 nan 0.000 0.657 82 F N 0.953 120.855 119.950 -0.080 0.000 2.607 82 F HA 0.462 4.989 4.527 -0.000 0.000 0.374 82 F C 1.133 176.892 175.800 -0.070 0.000 1.104 82 F CA 0.238 58.175 58.000 -0.104 0.000 1.296 82 F CB 0.603 39.478 39.000 -0.209 0.000 1.085 82 F HN -0.076 nan 8.300 nan 0.000 0.584 83 I N 4.202 124.852 120.570 0.133 0.000 2.355 83 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 83 I C -0.690 175.493 176.117 0.111 0.000 0.999 83 I CA -0.634 60.727 61.300 0.103 0.000 1.163 83 I CB 0.760 38.803 38.000 0.071 0.000 1.316 83 I HN 0.448 nan 8.210 nan 0.000 0.454 84 N N 8.176 126.955 118.700 0.132 0.000 2.426 84 N HA 0.487 5.227 4.740 -0.000 0.000 0.257 84 N C -0.702 174.908 175.510 0.166 0.000 1.002 84 N CA -0.238 52.881 53.050 0.114 0.000 0.942 84 N CB 1.649 40.267 38.487 0.218 0.000 1.112 84 N HN 0.443 nan 8.380 nan 0.000 0.499 85 I N 2.661 123.262 120.570 0.051 0.000 2.355 85 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 85 I C -0.536 175.601 176.117 0.034 0.000 0.999 85 I CA -0.638 60.744 61.300 0.137 0.000 1.163 85 I CB 0.587 38.666 38.000 0.132 0.000 1.316 85 I HN 0.235 nan 8.210 nan 0.000 0.454 86 F N 6.500 126.514 119.950 0.107 0.000 2.361 86 F HA 0.432 4.959 4.527 -0.000 0.000 0.364 86 F C 0.268 176.131 175.800 0.103 0.000 1.120 86 F CA -0.774 57.286 58.000 0.100 0.000 1.102 86 F CB 0.869 39.913 39.000 0.074 0.000 1.183 86 F HN 0.186 nan 8.300 nan 0.000 0.476 87 L N 2.729 124.108 121.223 0.260 0.000 2.456 87 L HA 0.090 4.430 4.340 -0.000 0.000 0.272 87 L C 0.473 177.473 176.870 0.217 0.000 1.189 87 L CA -0.320 54.665 54.840 0.242 0.000 0.846 87 L CB 0.266 42.503 42.059 0.296 0.000 1.111 87 L HN 0.529 nan 8.230 nan 0.000 0.475 88 D N 4.055 124.572 120.400 0.195 0.000 2.434 88 D HA 0.030 4.670 4.640 -0.000 0.000 0.252 88 D C -1.668 174.756 176.300 0.206 0.000 1.185 88 D CA -1.611 52.494 54.000 0.175 0.000 0.886 88 D CB 1.477 42.370 40.800 0.154 0.000 1.148 88 D HN 0.195 nan 8.370 nan 0.000 0.483 89 P HA -0.118 nan 4.420 nan 0.000 0.216 89 P C 0.956 178.314 177.300 0.097 0.000 1.150 89 P CA 1.609 64.775 63.100 0.110 0.000 0.837 89 P CB 0.105 31.853 31.700 0.079 0.000 0.786 90 A N -1.207 121.677 122.820 0.106 0.000 1.933 90 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 90 A C 2.090 179.744 177.584 0.117 0.000 1.175 90 A CA 1.322 53.414 52.037 0.091 0.000 0.628 90 A CB -1.779 17.275 19.000 0.090 0.000 0.814 90 A HN 0.167 nan 8.150 nan 0.000 0.444 91 F N 0.088 120.058 119.950 0.034 0.000 2.146 91 F HA -0.073 4.454 4.527 0.000 0.000 0.298 91 F C 1.786 177.607 175.800 0.036 0.000 1.096 91 F CA 1.552 59.572 58.000 0.032 0.000 1.275 91 F CB -0.305 38.717 39.000 0.036 0.000 1.008 91 F HN 0.203 nan 8.300 nan 0.000 0.480 92 L N 1.030 122.231 121.223 -0.037 0.000 2.005 92 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 92 L C 2.533 179.314 176.870 -0.149 0.000 1.072 92 L CA 2.157 56.917 54.840 -0.132 0.000 0.744 92 L CB -1.562 40.523 42.059 0.044 0.000 0.895 92 L HN 0.159 nan 8.230 nan 0.000 0.433 93 A N -0.678 122.103 122.820 -0.065 0.000 1.903 93 A HA -0.343 3.977 4.320 -0.000 0.000 0.219 93 A C 2.227 179.758 177.584 -0.088 0.000 1.191 93 A CA 2.273 54.278 52.037 -0.054 0.000 0.638 93 A CB -1.182 17.809 19.000 -0.015 0.000 0.823 93 A HN 0.678 nan 8.150 nan 0.000 0.451 94 D N -0.762 119.569 120.400 -0.115 0.000 2.144 94 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 94 D C 1.747 177.944 176.300 -0.172 0.000 0.978 94 D CA 1.581 55.514 54.000 -0.113 0.000 0.833 94 D CB -0.254 40.501 40.800 -0.075 0.000 0.961 94 D HN 0.453 nan 8.370 nan 0.000 0.470 95 N N -0.297 118.213 118.700 -0.316 0.000 2.216 95 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 95 N C 1.898 177.302 175.510 -0.176 0.000 1.017 95 N CA 0.854 53.710 53.050 -0.324 0.000 0.861 95 N CB 0.036 38.173 38.487 -0.583 0.000 0.986 95 N HN -0.023 nan 8.380 nan 0.000 0.428 96 V N 0.998 120.825 119.914 -0.145 0.000 2.358 96 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 96 V C 1.836 177.893 176.094 -0.061 0.000 1.047 96 V CA 1.361 63.612 62.300 -0.081 0.000 1.035 96 V CB -0.638 31.149 31.823 -0.060 0.000 0.658 96 V HN 0.406 nan 8.190 nan 0.000 0.452 97 N N 0.441 119.104 118.700 -0.063 0.000 2.166 97 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 97 N C 1.976 177.462 175.510 -0.040 0.000 1.019 97 N CA 1.314 54.338 53.050 -0.043 0.000 0.856 97 N CB -0.342 38.123 38.487 -0.037 0.000 0.993 97 N HN 0.470 nan 8.380 nan 0.000 0.426 98 R N 0.592 121.061 120.500 -0.052 0.000 2.092 98 R HA 0.070 4.410 4.340 -0.000 0.000 0.231 98 R C 2.159 178.439 176.300 -0.033 0.000 1.119 98 R CA 1.163 57.239 56.100 -0.040 0.000 0.970 98 R CB -0.224 30.049 30.300 -0.046 0.000 0.864 98 R HN 0.181 nan 8.270 nan 0.000 0.440 99 A N 0.675 123.470 122.820 -0.041 0.000 1.969 99 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 99 A C 1.922 179.493 177.584 -0.021 0.000 1.169 99 A CA 1.085 53.104 52.037 -0.030 0.000 0.635 99 A CB -0.185 18.796 19.000 -0.033 0.000 0.810 99 A HN 0.195 nan 8.150 nan 0.000 0.445 100 L N -0.495 120.715 121.223 -0.023 0.000 2.590 100 L HA -0.032 4.308 4.340 -0.000 0.000 0.227 100 L C 2.619 179.480 176.870 -0.014 0.000 1.099 100 L CA 0.764 55.594 54.840 -0.017 0.000 0.872 100 L CB -0.307 41.741 42.059 -0.017 0.000 1.088 100 L HN 0.685 nan 8.230 nan 0.000 0.479 101 Q N 0.702 120.493 119.800 -0.015 0.000 2.181 101 Q HA -0.209 4.131 4.340 -0.000 0.000 0.205 101 Q C 2.080 178.075 176.000 -0.008 0.000 0.980 101 Q CA 2.109 57.905 55.803 -0.012 0.000 0.862 101 Q CB -0.376 28.355 28.738 -0.012 0.000 0.905 101 Q HN 0.435 nan 8.270 nan 0.000 0.429 102 S N -0.219 115.477 115.700 -0.008 0.000 2.481 102 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 102 S C 1.304 175.901 174.600 -0.005 0.000 0.996 102 S CA 0.669 58.866 58.200 -0.006 0.000 0.942 102 S CB 0.123 63.320 63.200 -0.005 0.000 0.768 102 S HN 0.374 nan 8.310 nan 0.000 0.520 103 E N 0.786 120.982 120.200 -0.006 0.000 2.481 103 E HA 0.222 4.572 4.350 -0.000 0.000 0.198 103 E C -0.161 176.436 176.600 -0.005 0.000 1.027 103 E CA -0.081 56.315 56.400 -0.005 0.000 0.900 103 E CB 0.190 29.887 29.700 -0.005 0.000 0.993 103 E HN 0.422 nan 8.360 nan 0.000 0.482 104 R N 1.357 121.854 120.500 -0.006 0.000 2.442 104 R HA 0.228 4.568 4.340 -0.000 0.000 0.291 104 R C 0.541 176.839 176.300 -0.004 0.000 1.069 104 R CA -0.172 55.925 56.100 -0.005 0.000 1.022 104 R CB -0.000 30.297 30.300 -0.006 0.000 0.976 104 R HN -0.037 nan 8.270 nan 0.000 0.443 105 L N 0.000 121.221 121.223 -0.003 0.000 2.949 105 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 105 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 105 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 105 L HN 0.000 nan 8.230 nan 0.000 0.502