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 1vq8_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.719 176.600 0.199 0.000 1.382 7 E CA 0.000 56.538 56.400 0.231 0.000 0.976 7 E CB 0.000 29.794 29.700 0.157 0.000 0.812 8 R N 2.511 123.162 120.500 0.252 0.000 2.712 8 R HA 0.531 4.871 4.340 0.000 0.000 0.272 8 R C -1.940 174.477 176.300 0.195 0.000 1.032 8 R CA -0.675 55.538 56.100 0.188 0.000 0.874 8 R CB 1.516 31.904 30.300 0.146 0.000 1.256 8 R HN 0.221 nan 8.270 nan 0.000 0.468 9 V N 2.532 122.520 119.914 0.124 0.000 2.370 9 V HA 0.486 4.606 4.120 0.000 0.000 0.279 9 V C -0.359 175.789 176.094 0.091 0.000 1.029 9 V CA -0.457 61.900 62.300 0.095 0.000 0.870 9 V CB 1.425 33.280 31.823 0.054 0.000 0.984 9 V HN 0.493 nan 8.190 nan 0.000 0.451 10 V N 3.466 123.438 119.914 0.095 0.000 2.914 10 V HA 0.536 4.656 4.120 0.000 0.000 0.314 10 V C 0.031 176.119 176.094 -0.010 0.000 1.084 10 V CA -0.585 61.754 62.300 0.065 0.000 0.963 10 V CB 2.626 34.543 31.823 0.157 0.000 1.025 10 V HN 0.831 nan 8.190 nan 0.000 0.432 11 T N 5.147 119.669 114.554 -0.054 0.000 2.821 11 T HA 0.501 4.851 4.350 0.000 0.000 0.307 11 T C -0.320 174.254 174.700 -0.209 0.000 1.034 11 T CA -0.222 61.821 62.100 -0.096 0.000 0.953 11 T CB 0.225 69.058 68.868 -0.058 0.000 0.968 11 T HN 0.301 nan 8.240 nan 0.000 0.462 12 I N 6.731 127.131 120.570 -0.283 0.000 2.337 12 I HA 0.288 4.458 4.170 0.000 0.000 0.291 12 I C -2.041 173.935 176.117 -0.235 0.000 1.046 12 I CA -3.690 57.333 61.300 -0.462 0.000 1.324 12 I CB 0.361 38.109 38.000 -0.421 0.000 1.409 12 I HN 0.292 nan 8.210 nan 0.000 0.494 13 P HA 0.284 nan 4.420 nan 0.000 0.287 13 P C -0.090 177.179 177.300 -0.051 0.000 1.281 13 P CA -0.328 62.729 63.100 -0.071 0.000 0.781 13 P CB 1.532 33.219 31.700 -0.020 0.000 0.903 14 L N 3.658 124.853 121.223 -0.047 0.000 2.872 14 L HA 0.259 4.599 4.340 0.000 0.000 0.245 14 L C 2.286 179.137 176.870 -0.031 0.000 1.211 14 L CA -0.236 54.580 54.840 -0.039 0.000 1.013 14 L CB -0.409 41.617 42.059 -0.054 0.000 1.326 14 L HN 0.331 nan 8.230 nan 0.000 0.525 15 R N -1.207 119.281 120.500 -0.021 0.000 2.241 15 R HA -0.120 4.220 4.340 0.000 0.000 0.224 15 R C 0.611 176.903 176.300 -0.014 0.000 1.101 15 R CA 1.242 57.331 56.100 -0.017 0.000 0.995 15 R CB -0.298 29.997 30.300 -0.009 0.000 0.870 15 R HN 0.184 nan 8.270 nan 0.000 0.463 16 D N 1.005 121.401 120.400 -0.007 0.000 2.349 16 D HA 0.069 4.709 4.640 0.000 0.000 0.224 16 D C 1.457 177.746 176.300 -0.018 0.000 1.029 16 D CA 0.879 54.877 54.000 -0.005 0.000 0.879 16 D CB 0.467 41.274 40.800 0.011 0.000 0.906 16 D HN 0.458 nan 8.370 nan 0.000 0.528 17 A N 0.504 123.305 122.820 -0.032 0.000 2.119 17 A HA -0.090 4.230 4.320 0.000 0.000 0.217 17 A C 2.038 179.589 177.584 -0.054 0.000 1.153 17 A CA 0.434 52.440 52.037 -0.052 0.000 0.692 17 A CB -0.224 18.732 19.000 -0.073 0.000 0.799 17 A HN 0.082 nan 8.150 nan 0.000 0.458 18 R N -0.398 120.078 120.500 -0.041 0.000 2.241 18 R HA -0.039 4.301 4.340 0.000 0.000 0.224 18 R C 2.077 178.359 176.300 -0.030 0.000 1.101 18 R CA 0.833 56.912 56.100 -0.036 0.000 0.995 18 R CB -0.292 29.992 30.300 -0.026 0.000 0.870 18 R HN 0.510 nan 8.270 nan 0.000 0.463 19 A N 0.809 123.612 122.820 -0.027 0.000 2.067 19 A HA -0.074 4.246 4.320 0.000 0.000 0.217 19 A C 0.910 178.477 177.584 -0.028 0.000 1.156 19 A CA 0.369 52.393 52.037 -0.021 0.000 0.683 19 A CB 0.034 19.025 19.000 -0.015 0.000 0.808 19 A HN 0.160 nan 8.150 nan 0.000 0.455 20 E N 0.711 120.884 120.200 -0.045 0.000 2.318 20 E HA 0.367 4.717 4.350 0.000 0.000 0.265 20 E C -2.500 174.054 176.600 -0.076 0.000 1.069 20 E CA -2.487 53.874 56.400 -0.064 0.000 0.893 20 E CB 0.566 30.214 29.700 -0.087 0.000 1.076 20 E HN 0.123 nan 8.360 nan 0.000 0.414 21 P HA -0.008 nan 4.420 nan 0.000 0.266 21 P C -0.132 177.094 177.300 -0.123 0.000 1.195 21 P CA -0.030 63.030 63.100 -0.066 0.000 0.768 21 P CB 0.576 32.267 31.700 -0.014 0.000 0.838 22 N N 1.917 120.607 118.700 -0.016 0.000 2.132 22 N HA -0.205 4.535 4.740 0.000 0.000 0.191 22 N C 1.585 177.070 175.510 -0.041 0.000 1.015 22 N CA 1.498 54.535 53.050 -0.022 0.000 0.864 22 N CB -0.910 37.592 38.487 0.025 0.000 1.006 22 N HN 0.673 nan 8.380 nan 0.000 0.430 23 H N 0.083 119.128 119.070 -0.042 0.000 2.563 23 H HA 0.144 4.700 4.556 0.000 0.000 0.272 23 H C 0.041 175.333 175.328 -0.061 0.000 1.005 23 H CA 0.607 56.630 56.048 -0.042 0.000 1.171 23 H CB -0.039 29.713 29.762 -0.016 0.000 1.351 23 H HN 0.226 nan 8.280 nan 0.000 0.602 24 K N 0.595 120.717 120.400 -0.463 0.000 2.564 24 K HA 0.268 4.588 4.320 0.000 0.000 0.201 24 K C 1.449 177.874 176.600 -0.293 0.000 1.086 24 K CA -0.307 55.760 56.287 -0.367 0.000 1.062 24 K CB 0.938 33.191 32.500 -0.413 0.000 0.849 24 K HN 0.017 nan 8.250 nan 0.000 0.529 25 R N 1.068 121.408 120.500 -0.268 0.000 2.105 25 R HA -0.103 4.237 4.340 0.000 0.000 0.239 25 R C 2.267 178.382 176.300 -0.308 0.000 1.135 25 R CA 1.624 57.585 56.100 -0.233 0.000 0.967 25 R CB -0.405 29.785 30.300 -0.183 0.000 0.861 25 R HN 0.240 nan 8.270 nan 0.000 0.442 26 A N 1.804 124.323 122.820 -0.503 0.000 1.892 26 A HA -0.266 4.054 4.320 0.000 0.000 0.218 26 A C 1.489 178.757 177.584 -0.527 0.000 1.188 26 A CA 2.236 53.800 52.037 -0.788 0.000 0.631 26 A CB -0.616 17.326 19.000 -1.762 0.000 0.822 26 A HN 0.266 nan 8.150 nan 0.000 0.447 27 D N -0.607 119.574 120.400 -0.365 0.000 2.087 27 D HA -0.157 4.483 4.640 0.000 0.000 0.192 27 D C 1.929 178.200 176.300 -0.049 0.000 0.993 27 D CA 1.729 55.699 54.000 -0.050 0.000 0.828 27 D CB -0.222 40.581 40.800 0.005 0.000 0.968 27 D HN 0.365 nan 8.370 nan 0.000 0.448 28 K N 0.815 121.159 120.400 -0.094 0.000 2.103 28 K HA -0.054 4.266 4.320 0.000 0.000 0.207 28 K C 1.777 178.346 176.600 -0.051 0.000 1.048 28 K CA 1.336 57.585 56.287 -0.063 0.000 0.930 28 K CB -0.597 31.857 32.500 -0.077 0.000 0.716 28 K HN 0.115 nan 8.250 nan 0.000 0.444 29 A N 0.184 122.952 122.820 -0.087 0.000 1.865 29 A HA -0.184 4.136 4.320 0.000 0.000 0.217 29 A C 2.161 179.732 177.584 -0.022 0.000 1.191 29 A CA 2.047 54.044 52.037 -0.068 0.000 0.623 29 A CB -0.604 18.328 19.000 -0.113 0.000 0.826 29 A HN 0.376 nan 8.150 nan 0.000 0.444 30 M N -0.303 119.299 119.600 0.003 0.000 2.346 30 M HA -0.064 4.416 4.480 0.000 0.000 0.263 30 M C 1.692 178.017 176.300 0.042 0.000 1.064 30 M CA 1.224 56.557 55.300 0.055 0.000 1.083 30 M CB -0.610 32.069 32.600 0.131 0.000 1.399 30 M HN 0.481 nan 8.290 nan 0.000 0.435 31 I N -1.629 118.959 120.570 0.029 0.000 2.339 31 I HA -0.256 3.914 4.170 0.000 0.000 0.245 31 I C 1.954 178.092 176.117 0.036 0.000 1.096 31 I CA 0.766 62.084 61.300 0.029 0.000 1.408 31 I CB -0.363 37.649 38.000 0.020 0.000 1.092 31 I HN 0.192 nan 8.210 nan 0.000 0.423 32 L N 0.687 121.928 121.223 0.030 0.000 2.043 32 L HA -0.259 4.081 4.340 0.000 0.000 0.212 32 L C 2.544 179.463 176.870 0.081 0.000 1.075 32 L CA 1.606 56.477 54.840 0.052 0.000 0.752 32 L CB -0.542 41.535 42.059 0.030 0.000 0.891 32 L HN 0.244 nan 8.230 nan 0.000 0.432 33 I N -0.508 120.090 120.570 0.047 0.000 2.163 33 I HA -0.333 3.837 4.170 0.000 0.000 0.243 33 I C 2.874 179.038 176.117 0.078 0.000 1.085 33 I CA 1.398 62.725 61.300 0.045 0.000 1.347 33 I CB -0.395 37.612 38.000 0.012 0.000 1.044 33 I HN 0.273 nan 8.210 nan 0.000 0.408 34 R N 1.234 121.768 120.500 0.056 0.000 2.096 34 R HA -0.181 4.159 4.340 0.000 0.000 0.235 34 R C 2.050 178.392 176.300 0.069 0.000 1.127 34 R CA 1.598 57.725 56.100 0.045 0.000 0.968 34 R CB -0.084 30.233 30.300 0.028 0.000 0.861 34 R HN 0.437 nan 8.270 nan 0.000 0.440 35 E N -0.796 119.455 120.200 0.085 0.000 2.107 35 E HA -0.210 4.140 4.350 0.000 0.000 0.191 35 E C 1.945 178.625 176.600 0.133 0.000 0.982 35 E CA 0.767 57.217 56.400 0.083 0.000 0.809 35 E CB -0.256 29.484 29.700 0.068 0.000 0.756 35 E HN 0.475 nan 8.360 nan 0.000 0.459 36 H N 1.350 120.484 119.070 0.106 0.000 2.293 36 H HA -0.072 4.484 4.556 0.000 0.000 0.300 36 H C 2.206 177.708 175.328 0.290 0.000 1.082 36 H CA 1.323 57.499 56.048 0.213 0.000 1.308 36 H CB -0.024 29.826 29.762 0.145 0.000 1.375 36 H HN 0.111 nan 8.280 nan 0.000 0.495 37 L N 0.198 121.624 121.223 0.338 0.000 2.046 37 L HA -0.144 4.196 4.340 0.000 0.000 0.208 37 L C 3.130 180.139 176.870 0.230 0.000 1.077 37 L CA 0.993 55.995 54.840 0.270 0.000 0.747 37 L CB -0.579 41.478 42.059 -0.003 0.000 0.896 37 L HN 0.247 nan 8.230 nan 0.000 0.432 38 A N 0.017 122.910 122.820 0.122 0.000 1.908 38 A HA -0.253 4.067 4.320 0.000 0.000 0.218 38 A C 2.448 180.073 177.584 0.069 0.000 1.181 38 A CA 2.021 54.103 52.037 0.075 0.000 0.627 38 A CB -0.438 18.583 19.000 0.035 0.000 0.818 38 A HN 0.327 nan 8.150 nan 0.000 0.445 39 K N -1.120 119.294 120.400 0.025 0.000 1.980 39 K HA -0.164 4.156 4.320 0.000 0.000 0.208 39 K C 1.872 178.378 176.600 -0.156 0.000 1.043 39 K CA 1.388 57.604 56.287 -0.117 0.000 0.938 39 K CB -0.449 31.892 32.500 -0.264 0.000 0.724 39 K HN 0.647 nan 8.250 nan 0.000 0.438 40 H N -1.242 117.821 119.070 -0.012 0.000 2.518 40 H HA -0.095 4.461 4.556 0.000 0.000 0.289 40 H C 0.913 176.188 175.328 -0.088 0.000 1.051 40 H CA 0.991 57.013 56.048 -0.043 0.000 1.280 40 H CB 0.118 29.859 29.762 -0.035 0.000 1.380 40 H HN 0.197 nan 8.280 nan 0.000 0.566 41 F N 0.082 120.063 119.950 0.051 0.000 2.661 41 F HA 0.159 4.686 4.527 0.000 0.000 0.306 41 F C 0.699 176.494 175.800 -0.008 0.000 1.094 41 F CA -0.259 57.758 58.000 0.029 0.000 1.254 41 F CB 0.466 39.483 39.000 0.029 0.000 1.040 41 F HN -0.257 nan 8.300 nan 0.000 0.562 42 S N 0.879 116.632 115.700 0.087 0.000 3.436 42 S HA -0.091 4.379 4.470 0.000 0.000 0.393 42 S C -0.312 174.314 174.600 0.043 0.000 0.914 42 S CA 0.224 58.441 58.200 0.028 0.000 1.317 42 S CB -1.585 61.612 63.200 -0.004 0.000 0.920 42 S HN 0.107 nan 8.310 nan 0.000 0.564 43 V N 0.551 120.491 119.914 0.044 0.000 3.216 43 V HA 0.429 4.549 4.120 0.000 0.000 0.302 43 V C -0.349 175.748 176.094 0.006 0.000 1.286 43 V CA -1.229 61.083 62.300 0.021 0.000 1.048 43 V CB 2.178 34.012 31.823 0.018 0.000 1.081 43 V HN 0.388 nan 8.190 nan 0.000 0.442 44 D N 0.846 121.242 120.400 -0.007 0.000 2.345 44 D HA 0.258 4.898 4.640 0.000 0.000 0.247 44 D C 1.142 177.436 176.300 -0.010 0.000 1.108 44 D CA 0.004 53.999 54.000 -0.009 0.000 0.894 44 D CB 1.195 41.988 40.800 -0.012 0.000 1.203 44 D HN 0.622 nan 8.370 nan 0.000 0.430 45 E N 1.090 121.287 120.200 -0.005 0.000 2.160 45 E HA -0.186 4.164 4.350 0.000 0.000 0.195 45 E C 0.788 177.381 176.600 -0.011 0.000 0.991 45 E CA 0.897 57.295 56.400 -0.003 0.000 0.810 45 E CB 0.100 29.802 29.700 0.004 0.000 0.742 45 E HN 0.504 nan 8.360 nan 0.000 0.466 46 D N 0.727 121.120 120.400 -0.012 0.000 2.218 46 D HA -0.124 4.516 4.640 0.000 0.000 0.204 46 D C 1.755 178.040 176.300 -0.026 0.000 0.976 46 D CA 1.101 55.093 54.000 -0.015 0.000 0.853 46 D CB 0.040 40.833 40.800 -0.012 0.000 0.939 46 D HN 0.192 nan 8.370 nan 0.000 0.481 47 A N 0.840 123.639 122.820 -0.035 0.000 2.132 47 A HA 0.087 4.407 4.320 0.000 0.000 0.213 47 A C 1.264 178.800 177.584 -0.079 0.000 1.154 47 A CA -0.017 51.986 52.037 -0.057 0.000 0.753 47 A CB 0.181 19.144 19.000 -0.062 0.000 0.826 47 A HN 0.018 nan 8.150 nan 0.000 0.469 48 V N 1.493 121.368 119.914 -0.066 0.000 2.479 48 V HA 0.196 4.316 4.120 0.000 0.000 0.281 48 V C 0.528 176.581 176.094 -0.069 0.000 1.031 48 V CA 0.000 62.251 62.300 -0.083 0.000 1.038 48 V CB 0.415 32.202 31.823 -0.059 0.000 0.981 48 V HN 0.591 nan 8.190 nan 0.000 0.478 49 R N 6.117 126.566 120.500 -0.084 0.000 2.295 49 R HA 0.593 4.933 4.340 0.000 0.000 0.324 49 R C -1.289 174.982 176.300 -0.049 0.000 0.968 49 R CA -0.587 55.480 56.100 -0.055 0.000 0.837 49 R CB 0.874 31.145 30.300 -0.048 0.000 1.133 49 R HN 0.693 nan 8.270 nan 0.000 0.450 50 L N 3.879 125.084 121.223 -0.029 0.000 2.264 50 L HA 0.313 4.653 4.340 0.000 0.000 0.289 50 L C -0.164 176.700 176.870 -0.011 0.000 1.044 50 L CA -0.912 53.916 54.840 -0.020 0.000 0.807 50 L CB 1.467 43.524 42.059 -0.002 0.000 1.192 50 L HN 0.748 nan 8.230 nan 0.000 0.425 51 D N 4.802 125.196 120.400 -0.010 0.000 2.389 51 D HA 0.118 4.758 4.640 0.000 0.000 0.247 51 D C -1.568 174.732 176.300 0.001 0.000 1.128 51 D CA -1.236 52.762 54.000 -0.004 0.000 0.884 51 D CB 1.460 42.259 40.800 -0.001 0.000 1.194 51 D HN 0.239 nan 8.370 nan 0.000 0.441 52 P HA -0.262 nan 4.420 nan 0.000 0.218 52 P C 1.183 178.487 177.300 0.006 0.000 1.147 52 P CA 1.519 64.615 63.100 -0.007 0.000 0.827 52 P CB -0.033 31.657 31.700 -0.018 0.000 0.778 53 S N -0.921 114.783 115.700 0.007 0.000 2.374 53 S HA -0.206 4.264 4.470 0.000 0.000 0.227 53 S C 1.908 176.523 174.600 0.026 0.000 1.037 53 S CA 1.412 59.620 58.200 0.014 0.000 1.024 53 S CB -1.685 61.520 63.200 0.009 0.000 0.861 53 S HN 0.134 nan 8.310 nan 0.000 0.456 54 I N 2.208 122.793 120.570 0.025 0.000 2.394 54 I HA -0.125 4.045 4.170 0.000 0.000 0.251 54 I C 2.752 178.914 176.117 0.076 0.000 1.136 54 I CA 1.339 62.660 61.300 0.035 0.000 1.425 54 I CB -0.603 37.409 38.000 0.021 0.000 1.079 54 I HN 0.348 nan 8.210 nan 0.000 0.425 55 N N 1.388 120.136 118.700 0.080 0.000 2.084 55 N HA -0.210 4.530 4.740 0.000 0.000 0.190 55 N C 1.731 177.359 175.510 0.198 0.000 1.030 55 N CA 1.636 54.772 53.050 0.143 0.000 0.849 55 N CB -0.023 38.486 38.487 0.036 0.000 1.012 55 N HN 0.270 nan 8.380 nan 0.000 0.423 56 E N -0.520 119.739 120.200 0.098 0.000 2.204 56 E HA -0.061 4.289 4.350 0.000 0.000 0.194 56 E C 1.809 178.484 176.600 0.124 0.000 0.989 56 E CA 0.911 57.372 56.400 0.101 0.000 0.824 56 E CB -0.118 29.607 29.700 0.042 0.000 0.756 56 E HN 0.496 nan 8.360 nan 0.000 0.477 57 A N 1.245 124.124 122.820 0.097 0.000 1.873 57 A HA -0.033 4.287 4.320 0.000 0.000 0.215 57 A C 2.364 179.992 177.584 0.073 0.000 1.186 57 A CA 1.484 53.561 52.037 0.068 0.000 0.616 57 A CB -0.598 18.426 19.000 0.040 0.000 0.823 57 A HN 0.292 nan 8.150 nan 0.000 0.442 58 A N -1.966 120.913 122.820 0.098 0.000 1.969 58 A HA -0.075 4.245 4.320 0.000 0.000 0.218 58 A C 1.705 179.275 177.584 -0.022 0.000 1.169 58 A CA 1.154 53.206 52.037 0.025 0.000 0.635 58 A CB -0.694 18.317 19.000 0.018 0.000 0.810 58 A HN 0.720 nan 8.150 nan 0.000 0.445 59 W N -0.630 120.664 121.300 -0.010 0.000 3.290 59 W HA 0.429 5.089 4.660 0.000 0.000 0.287 59 W C 2.208 178.724 176.519 -0.005 0.000 1.288 59 W CA -0.029 57.312 57.345 -0.007 0.000 1.725 59 W CB -0.093 29.364 29.460 -0.006 0.000 1.103 59 W HN 0.386 nan 8.180 nan 0.000 0.670 60 A N 1.236 124.155 122.820 0.165 0.000 1.915 60 A HA -0.262 4.058 4.320 0.000 0.000 0.220 60 A C 1.823 179.453 177.584 0.077 0.000 1.198 60 A CA 1.748 53.846 52.037 0.101 0.000 0.647 60 A CB -0.519 18.515 19.000 0.058 0.000 0.825 60 A HN 0.367 nan 8.150 nan 0.000 0.456 61 R N -1.005 119.523 120.500 0.046 0.000 2.586 61 R HA 0.427 4.767 4.340 0.000 0.000 0.306 61 R C 0.738 177.058 176.300 0.033 0.000 1.079 61 R CA 0.370 56.488 56.100 0.030 0.000 1.083 61 R CB -0.147 30.154 30.300 0.002 0.000 1.306 61 R HN 0.799 nan 8.270 nan 0.000 0.567 62 G N 1.044 109.895 108.800 0.085 0.000 2.660 62 G HA2 -0.290 3.670 3.960 0.000 0.000 0.247 62 G HA3 -0.290 3.670 3.960 0.000 0.000 0.247 62 G C -0.099 174.793 174.900 -0.013 0.000 1.328 62 G CA -0.278 44.888 45.100 0.111 0.000 0.884 62 G HN 0.321 nan 8.290 nan 0.000 0.531 63 R N -0.029 120.447 120.500 -0.039 0.000 2.240 63 R HA 0.326 4.666 4.340 0.000 0.000 0.203 63 R C 2.501 178.625 176.300 -0.294 0.000 1.011 63 R CA 1.833 57.723 56.100 -0.351 0.000 1.007 63 R CB -0.337 29.898 30.300 -0.109 0.000 0.911 63 R HN 0.921 nan 8.270 nan 0.000 0.468 64 A N -0.155 122.581 122.820 -0.141 0.000 2.252 64 A HA 0.173 4.493 4.320 0.000 0.000 0.213 64 A C -0.042 177.478 177.584 -0.107 0.000 1.188 64 A CA -0.105 51.868 52.037 -0.108 0.000 0.863 64 A CB 0.378 19.362 19.000 -0.027 0.000 0.893 64 A HN 0.150 nan 8.150 nan 0.000 0.495 65 N N 1.350 119.985 118.700 -0.109 0.000 2.706 65 N HA 0.234 4.974 4.740 0.000 0.000 0.240 65 N C -1.132 174.316 175.510 -0.104 0.000 1.039 65 N CA 0.129 53.129 53.050 -0.084 0.000 0.888 65 N CB 1.288 39.747 38.487 -0.046 0.000 1.128 65 N HN 0.057 nan 8.380 nan 0.000 0.512 66 T N 2.351 116.834 114.554 -0.119 0.000 2.909 66 T HA 0.399 4.749 4.350 0.000 0.000 0.286 66 T C -2.018 172.637 174.700 -0.075 0.000 1.002 66 T CA -1.013 61.015 62.100 -0.119 0.000 1.074 66 T CB 1.363 70.145 68.868 -0.143 0.000 0.984 66 T HN 0.279 nan 8.240 nan 0.000 0.495 67 P HA 0.173 nan 4.420 nan 0.000 0.275 67 P C 0.706 177.979 177.300 -0.046 0.000 1.227 67 P CA -0.376 62.698 63.100 -0.043 0.000 0.781 67 P CB 0.867 32.547 31.700 -0.033 0.000 0.906 68 S N 1.726 117.403 115.700 -0.039 0.000 2.474 68 S HA -0.056 4.414 4.470 0.000 0.000 0.235 68 S C 0.628 175.203 174.600 -0.042 0.000 0.997 68 S CA 0.752 58.929 58.200 -0.038 0.000 0.949 68 S CB -0.372 62.811 63.200 -0.029 0.000 0.766 68 S HN 0.521 nan 8.310 nan 0.000 0.517 69 K N -0.479 119.895 120.400 -0.044 0.000 2.466 69 K HA 0.727 5.047 4.320 0.000 0.000 0.277 69 K C -1.645 174.922 176.600 -0.054 0.000 1.039 69 K CA -0.833 55.421 56.287 -0.055 0.000 0.904 69 K CB 2.038 34.509 32.500 -0.048 0.000 1.506 69 K HN 0.138 nan 8.250 nan 0.000 0.441 70 I N 0.936 121.467 120.570 -0.066 0.000 2.702 70 I HA 0.243 4.413 4.170 0.000 0.000 0.287 70 I C -1.586 174.497 176.117 -0.057 0.000 1.342 70 I CA -0.510 60.758 61.300 -0.053 0.000 1.063 70 I CB 1.622 39.593 38.000 -0.048 0.000 1.331 70 I HN 0.498 nan 8.210 nan 0.000 0.427 71 R N 5.346 125.825 120.500 -0.035 0.000 2.347 71 R HA 0.600 4.940 4.340 0.000 0.000 0.304 71 R C -1.106 175.183 176.300 -0.019 0.000 1.072 71 R CA -0.213 55.872 56.100 -0.026 0.000 0.980 71 R CB 1.498 31.791 30.300 -0.012 0.000 0.986 71 R HN 0.346 nan 8.270 nan 0.000 0.448 72 V N 3.880 123.785 119.914 -0.015 0.000 2.656 72 V HA 0.363 4.483 4.120 0.000 0.000 0.307 72 V C -0.530 175.573 176.094 0.016 0.000 1.051 72 V CA -0.867 61.428 62.300 -0.009 0.000 0.893 72 V CB 2.009 33.816 31.823 -0.028 0.000 0.999 72 V HN 0.663 nan 8.190 nan 0.000 0.426 73 R N 3.938 124.445 120.500 0.011 0.000 2.215 73 R HA 0.776 5.116 4.340 0.000 0.000 0.336 73 R C -0.599 175.700 176.300 -0.000 0.000 0.996 73 R CA -0.163 55.956 56.100 0.031 0.000 0.847 73 R CB 1.116 31.434 30.300 0.030 0.000 1.127 73 R HN 0.813 nan 8.270 nan 0.000 0.465 74 A N 3.230 126.049 122.820 -0.001 0.000 2.371 74 A HA 0.783 5.103 4.320 0.000 0.000 0.311 74 A C -1.174 176.394 177.584 -0.028 0.000 1.068 74 A CA -0.655 51.286 52.037 -0.160 0.000 0.744 74 A CB 1.784 20.423 19.000 -0.600 0.000 1.239 74 A HN 0.812 nan 8.150 nan 0.000 0.435 75 A N 1.825 124.643 122.820 -0.004 0.000 2.337 75 A HA 0.834 5.154 4.320 0.000 0.000 0.329 75 A C -0.015 177.640 177.584 0.119 0.000 1.146 75 A CA -0.683 51.461 52.037 0.178 0.000 0.800 75 A CB 0.919 20.091 19.000 0.287 0.000 1.220 75 A HN 1.008 nan 8.150 nan 0.000 0.472 76 R N 1.141 121.794 120.500 0.255 0.000 2.670 76 R HA 0.792 5.132 4.340 0.000 0.000 0.289 76 R C -1.198 175.234 176.300 0.219 0.000 0.965 76 R CA -0.385 55.778 56.100 0.104 0.000 0.899 76 R CB 1.001 31.468 30.300 0.279 0.000 1.173 76 R HN 1.153 nan 8.270 nan 0.000 0.456 77 F N -0.524 119.463 119.950 0.061 0.000 3.548 77 F HA 0.431 4.958 4.527 0.000 0.000 0.326 77 F C -1.314 174.505 175.800 0.031 0.000 1.036 77 F CA -0.806 57.220 58.000 0.043 0.000 0.820 77 F CB 0.293 39.313 39.000 0.035 0.000 1.590 77 F HN 0.847 nan 8.300 nan 0.000 0.460 78 E N 0.035 120.473 120.200 0.398 0.000 8.839 78 E HA -0.158 4.192 4.350 0.000 0.000 0.490 78 E C 0.312 176.976 176.600 0.108 0.000 1.298 78 E CA 0.799 57.344 56.400 0.242 0.000 2.312 78 E CB -0.036 29.783 29.700 0.198 0.000 1.006 78 E HN 0.895 nan 8.360 nan 0.000 0.262 79 E N 1.740 121.989 120.200 0.082 0.000 2.085 79 E HA -0.223 4.127 4.350 0.000 0.000 0.194 79 E C 1.617 178.236 176.600 0.030 0.000 0.994 79 E CA 2.083 58.514 56.400 0.050 0.000 0.801 79 E CB -0.178 29.547 29.700 0.042 0.000 0.743 79 E HN 0.507 nan 8.360 nan 0.000 0.453 80 E N 1.127 121.339 120.200 0.020 0.000 2.385 80 E HA 0.055 4.405 4.350 0.000 0.000 0.194 80 E C 0.047 176.642 176.600 -0.009 0.000 1.013 80 E CA 0.659 57.061 56.400 0.004 0.000 0.866 80 E CB -0.010 29.689 29.700 -0.001 0.000 0.832 80 E HN 0.317 nan 8.360 nan 0.000 0.500 81 G N 2.161 110.951 108.800 -0.017 0.000 3.445 81 G HA2 -0.215 3.745 3.960 0.000 0.000 0.680 81 G HA3 -0.215 3.745 3.960 0.000 0.000 0.680 81 G C -0.588 174.256 174.900 -0.093 0.000 0.972 81 G CA 0.292 45.367 45.100 -0.041 0.000 0.798 81 G HN 0.364 nan 8.290 nan 0.000 0.461 82 E N 0.828 120.910 120.200 -0.198 0.000 2.458 82 E HA 0.883 5.233 4.350 0.000 0.000 0.278 82 E C -0.197 176.178 176.600 -0.375 0.000 1.004 82 E CA -0.887 55.360 56.400 -0.255 0.000 0.823 82 E CB 1.627 31.159 29.700 -0.279 0.000 1.396 82 E HN 1.872 nan 8.360 nan 0.000 0.463 83 A N 1.089 123.717 122.820 -0.319 0.000 2.435 83 A HA 0.734 5.054 4.320 0.000 0.000 0.304 83 A C -1.145 176.272 177.584 -0.279 0.000 1.064 83 A CA -0.794 51.040 52.037 -0.338 0.000 0.727 83 A CB 1.061 19.871 19.000 -0.316 0.000 1.284 83 A HN 0.560 nan 8.150 nan 0.000 0.415 84 I N 2.258 122.695 120.570 -0.222 0.000 2.466 84 I HA 0.493 4.663 4.170 0.000 0.000 0.289 84 I C -0.933 175.127 176.117 -0.094 0.000 1.026 84 I CA -0.757 60.486 61.300 -0.095 0.000 1.078 84 I CB 1.979 40.005 38.000 0.044 0.000 1.249 84 I HN 0.389 nan 8.210 nan 0.000 0.429 85 V N 5.597 125.459 119.914 -0.087 0.000 3.001 85 V HA 0.629 4.749 4.120 0.000 0.000 0.314 85 V C -0.541 175.531 176.094 -0.037 0.000 1.099 85 V CA -0.541 61.708 62.300 -0.085 0.000 0.989 85 V CB 2.308 34.059 31.823 -0.120 0.000 1.040 85 V HN 0.924 nan 8.190 nan 0.000 0.434 86 E N 1.560 121.745 120.200 -0.026 0.000 2.447 86 E HA 0.799 5.149 4.350 0.000 0.000 0.279 86 E C -0.539 176.058 176.600 -0.005 0.000 1.053 86 E CA -0.835 55.560 56.400 -0.008 0.000 0.840 86 E CB 1.730 31.431 29.700 0.002 0.000 1.409 86 E HN 0.820 nan 8.360 nan 0.000 0.461 87 A N 0.574 123.395 122.820 0.001 0.000 2.261 87 A HA 0.479 4.799 4.320 0.000 0.000 0.275 87 A C -0.138 177.449 177.584 0.005 0.000 1.246 87 A CA 0.220 52.258 52.037 0.003 0.000 0.810 87 A CB -0.005 18.999 19.000 0.007 0.000 1.168 87 A HN 0.666 nan 8.150 nan 0.000 0.506 88 E N 0.000 120.203 120.200 0.005 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.404 56.400 0.007 0.000 0.976 88 E CB 0.000 29.705 29.700 0.008 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440