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 1m1p_1_D DATA FIRST_RESID 4 DATA SEQUENCE KLSDFHAESG GCESCHKDGT PSADGAFEFA QCQSCHGKLS EMDAVHKPHD DATA SEQUENCE GNLVCADCHA VHDMNVGQKP TCESCHDDGR TSASVL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.657 176.600 0.095 0.000 0.988 4 K CA 0.000 56.325 56.287 0.064 0.000 0.838 4 K CB 0.000 32.535 32.500 0.059 0.000 1.064 5 L N 2.091 123.370 121.223 0.093 0.000 2.083 5 L HA -0.175 4.165 4.340 0.000 0.000 0.209 5 L C 2.020 179.054 176.870 0.274 0.000 1.083 5 L CA 2.730 57.683 54.840 0.188 0.000 0.752 5 L CB -0.640 41.512 42.059 0.155 0.000 0.899 5 L HN 0.823 nan 8.230 nan 0.000 0.433 6 S N -1.550 114.166 115.700 0.026 0.000 2.368 6 S HA -0.199 4.271 4.470 0.000 0.000 0.225 6 S C 1.725 176.347 174.600 0.037 0.000 1.030 6 S CA 1.275 59.401 58.200 -0.124 0.000 0.999 6 S CB -0.789 61.987 63.200 -0.707 0.000 0.844 6 S HN 0.518 nan 8.310 nan 0.000 0.459 7 D N 0.847 121.287 120.400 0.068 0.000 2.117 7 D HA -0.020 4.620 4.640 0.000 0.000 0.198 7 D C 1.615 177.986 176.300 0.119 0.000 0.982 7 D CA 0.953 55.008 54.000 0.092 0.000 0.828 7 D CB -0.497 40.356 40.800 0.089 0.000 0.967 7 D HN 0.474 nan 8.370 nan 0.000 0.464 8 F N 1.716 121.676 119.950 0.017 0.000 2.091 8 F HA -0.253 4.274 4.527 0.000 0.000 0.299 8 F C 2.238 178.006 175.800 -0.054 0.000 1.103 8 F CA 1.824 59.803 58.000 -0.036 0.000 1.228 8 F CB -0.434 38.517 39.000 -0.082 0.000 0.984 8 F HN 0.014 nan 8.300 nan 0.000 0.477 9 H N -0.503 118.504 119.070 -0.105 0.000 2.357 9 H HA 0.069 4.625 4.556 0.000 0.000 0.301 9 H C 2.347 177.577 175.328 -0.164 0.000 1.082 9 H CA 1.391 57.322 56.048 -0.195 0.000 1.342 9 H CB -0.578 29.159 29.762 -0.042 0.000 1.389 9 H HN 0.344 nan 8.280 nan 0.000 0.511 10 A N 0.969 123.815 122.820 0.044 0.000 1.969 10 A HA -0.186 4.134 4.320 0.000 0.000 0.218 10 A C 2.036 179.605 177.584 -0.025 0.000 1.169 10 A CA 1.584 53.635 52.037 0.023 0.000 0.635 10 A CB -0.277 18.754 19.000 0.052 0.000 0.810 10 A HN 0.486 nan 8.150 nan 0.000 0.445 11 E N 0.202 120.363 120.200 -0.065 0.000 2.118 11 E HA -0.174 4.176 4.350 0.000 0.000 0.195 11 E C 2.219 178.754 176.600 -0.107 0.000 0.992 11 E CA 1.645 57.997 56.400 -0.080 0.000 0.804 11 E CB -0.135 29.513 29.700 -0.087 0.000 0.741 11 E HN 0.823 nan 8.360 nan 0.000 0.458 12 S N -1.337 114.263 115.700 -0.166 0.000 2.497 12 S HA 0.104 4.574 4.470 0.000 0.000 0.221 12 S C 1.735 176.280 174.600 -0.092 0.000 1.037 12 S CA 0.291 58.401 58.200 -0.149 0.000 0.920 12 S CB 0.931 63.992 63.200 -0.232 0.000 0.800 12 S HN 0.212 nan 8.310 nan 0.000 0.505 13 G N 0.289 109.048 108.800 -0.068 0.000 3.342 13 G HA2 0.553 4.513 3.960 0.000 0.000 0.252 13 G HA3 0.553 4.513 3.960 0.000 0.000 0.252 13 G C 0.698 175.598 174.900 -0.000 0.000 1.011 13 G CA 0.116 45.199 45.100 -0.029 0.000 0.869 13 G HN 1.071 nan 8.290 nan 0.000 0.514 14 G N -0.853 107.950 108.800 0.004 0.000 2.860 14 G HA2 -0.242 3.718 3.960 0.000 0.000 0.553 14 G HA3 -0.242 3.718 3.960 0.000 0.000 0.553 14 G C 1.024 175.958 174.900 0.057 0.000 1.439 14 G CA -0.319 44.799 45.100 0.029 0.000 0.879 14 G HN 0.605 nan 8.290 nan 0.000 0.545 15 C N -0.452 118.899 119.300 0.086 0.000 2.422 15 C HA 0.249 4.709 4.460 0.000 0.000 0.279 15 C C 3.203 178.284 174.990 0.151 0.000 1.305 15 C CA 2.385 61.491 59.018 0.147 0.000 1.757 15 C CB -1.599 26.244 27.740 0.172 0.000 1.962 15 C HN 1.235 nan 8.230 nan 0.000 0.499 16 E N 1.166 121.433 120.200 0.111 0.000 2.478 16 E HA -0.116 4.234 4.350 0.000 0.000 0.198 16 E C 1.831 178.497 176.600 0.111 0.000 1.046 16 E CA 1.161 57.634 56.400 0.121 0.000 0.870 16 E CB -0.779 28.976 29.700 0.091 0.000 0.818 16 E HN 0.912 nan 8.360 nan 0.000 0.527 17 S N -1.024 114.714 115.700 0.063 0.000 2.399 17 S HA -0.150 4.320 4.470 0.000 0.000 0.231 17 S C 2.114 176.721 174.600 0.011 0.000 1.022 17 S CA 1.269 59.487 58.200 0.030 0.000 0.983 17 S CB -0.579 62.629 63.200 0.012 0.000 0.803 17 S HN 0.670 nan 8.310 nan 0.000 0.480 18 C N 0.010 119.297 119.300 -0.023 0.000 2.964 18 C HA 0.418 4.878 4.460 0.000 0.000 0.358 18 C C 0.553 175.560 174.990 0.028 0.000 1.289 18 C CA -0.548 58.408 59.018 -0.103 0.000 1.856 18 C CB -0.611 26.926 27.740 -0.338 0.000 2.488 18 C HN 0.563 nan 8.230 nan 0.000 0.604 19 H N 1.480 120.681 119.070 0.219 0.000 2.466 19 H HA 0.269 4.825 4.556 0.000 0.000 0.338 19 H C -0.300 175.031 175.328 0.004 0.000 1.091 19 H CA -0.173 55.963 56.048 0.147 0.000 1.207 19 H CB 0.932 30.735 29.762 0.067 0.000 1.466 19 H HN 0.245 nan 8.280 nan 0.000 0.493 20 K N 2.955 123.167 120.400 -0.313 0.000 2.436 20 K HA -0.087 4.233 4.320 0.000 0.000 0.282 20 K C -0.380 176.103 176.600 -0.195 0.000 1.044 20 K CA 0.160 56.120 56.287 -0.546 0.000 1.028 20 K CB 0.150 31.947 32.500 -1.173 0.000 0.919 20 K HN 0.638 nan 8.250 nan 0.000 0.474 21 D N 3.381 123.732 120.400 -0.081 0.000 2.882 21 D HA -0.204 4.436 4.640 0.000 0.000 0.229 21 D C 0.635 176.928 176.300 -0.011 0.000 1.167 21 D CA 1.403 55.380 54.000 -0.038 0.000 0.759 21 D CB -1.437 39.326 40.800 -0.062 0.000 1.088 21 D HN 1.056 nan 8.370 nan 0.000 0.425 22 G N -0.949 107.876 108.800 0.042 0.000 2.168 22 G HA2 -0.322 3.638 3.960 0.000 0.000 0.257 22 G HA3 -0.322 3.638 3.960 0.000 0.000 0.257 22 G C 0.315 175.205 174.900 -0.017 0.000 0.997 22 G CA 0.838 45.983 45.100 0.075 0.000 0.708 22 G HN 0.523 nan 8.290 nan 0.000 0.520 23 T N 2.569 117.076 114.554 -0.079 0.000 2.812 23 T HA 0.592 4.942 4.350 0.000 0.000 0.282 23 T C -2.331 172.202 174.700 -0.278 0.000 0.990 23 T CA -0.886 61.101 62.100 -0.189 0.000 0.960 23 T CB 3.010 71.803 68.868 -0.125 0.000 0.948 23 T HN 0.138 nan 8.240 nan 0.000 0.438 24 P HA 0.149 nan 4.420 nan 0.000 0.271 24 P C -0.014 177.242 177.300 -0.073 0.000 1.216 24 P CA -0.312 62.606 63.100 -0.303 0.000 0.771 24 P CB 0.602 32.123 31.700 -0.299 0.000 0.864 25 S N 1.728 117.457 115.700 0.049 0.000 2.614 25 S HA 0.390 4.861 4.470 0.000 0.000 0.265 25 S C 1.481 176.103 174.600 0.037 0.000 1.303 25 S CA -0.044 58.179 58.200 0.038 0.000 1.000 25 S CB 0.765 64.023 63.200 0.097 0.000 0.935 25 S HN 0.511 nan 8.310 nan 0.000 0.551 26 A N 0.995 123.830 122.820 0.025 0.000 1.929 26 A HA -0.009 4.311 4.320 0.000 0.000 0.216 26 A C 1.609 179.215 177.584 0.037 0.000 1.176 26 A CA 1.465 53.515 52.037 0.020 0.000 0.628 26 A CB -0.824 18.183 19.000 0.011 0.000 0.816 26 A HN 0.964 nan 8.150 nan 0.000 0.444 27 D N -3.497 116.937 120.400 0.056 0.000 2.407 27 D HA 0.295 4.935 4.640 0.000 0.000 0.208 27 D C 1.136 177.484 176.300 0.079 0.000 1.083 27 D CA 0.905 54.939 54.000 0.058 0.000 0.844 27 D CB -0.358 40.476 40.800 0.056 0.000 0.967 27 D HN 0.760 nan 8.370 nan 0.000 0.506 28 G N 0.123 108.993 108.800 0.117 0.000 2.179 28 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 28 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 28 G C 1.231 176.251 174.900 0.201 0.000 0.977 28 G CA 0.587 45.777 45.100 0.150 0.000 0.641 28 G HN 0.763 nan 8.290 nan 0.000 0.533 29 A N -0.273 122.671 122.820 0.207 0.000 1.897 29 A HA 0.375 4.695 4.320 0.000 0.000 0.215 29 A C 1.943 179.680 177.584 0.255 0.000 1.181 29 A CA 1.979 54.160 52.037 0.241 0.000 0.620 29 A CB -0.422 18.692 19.000 0.190 0.000 0.821 29 A HN 1.067 nan 8.150 nan 0.000 0.443 30 F N 0.973 120.989 119.950 0.109 0.000 2.126 30 F HA -0.197 4.330 4.527 0.000 0.000 0.299 30 F C 2.180 178.026 175.800 0.076 0.000 1.096 30 F CA 2.302 60.350 58.000 0.080 0.000 1.255 30 F CB -0.099 38.947 39.000 0.076 0.000 0.997 30 F HN 0.270 nan 8.300 nan 0.000 0.479 31 E N -0.214 120.176 120.200 0.316 0.000 2.077 31 E HA -0.215 4.135 4.350 0.000 0.000 0.193 31 E C 1.920 178.598 176.600 0.129 0.000 0.989 31 E CA 1.510 58.018 56.400 0.180 0.000 0.800 31 E CB -0.719 29.087 29.700 0.176 0.000 0.746 31 E HN 0.472 nan 8.360 nan 0.000 0.452 32 F N 1.131 121.090 119.950 0.016 0.000 2.134 32 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 32 F C 2.056 177.834 175.800 -0.038 0.000 1.097 32 F CA 1.377 59.378 58.000 0.002 0.000 1.264 32 F CB -0.681 38.334 39.000 0.026 0.000 1.001 32 F HN 0.017 nan 8.300 nan 0.000 0.479 33 A N 0.093 122.793 122.820 -0.200 0.000 1.933 33 A HA -0.183 4.137 4.320 0.000 0.000 0.218 33 A C 2.156 179.552 177.584 -0.314 0.000 1.175 33 A CA 1.515 53.342 52.037 -0.350 0.000 0.628 33 A CB -0.669 18.145 19.000 -0.311 0.000 0.814 33 A HN 0.501 nan 8.150 nan 0.000 0.444 34 Q N -0.417 119.214 119.800 -0.282 0.000 2.084 34 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 34 Q C 2.439 178.366 176.000 -0.122 0.000 0.978 34 Q CA 1.714 57.387 55.803 -0.216 0.000 0.844 34 Q CB -0.869 27.760 28.738 -0.182 0.000 0.898 34 Q HN 0.772 nan 8.270 nan 0.000 0.426 35 C N 0.966 120.227 119.300 -0.064 0.000 2.413 35 C HA -0.151 4.309 4.460 0.000 0.000 0.276 35 C C 2.650 177.654 174.990 0.023 0.000 1.248 35 C CA 0.762 59.806 59.018 0.043 0.000 1.742 35 C CB -0.997 26.810 27.740 0.112 0.000 2.017 35 C HN 0.547 nan 8.230 nan 0.000 0.481 36 Q N 0.440 120.161 119.800 -0.133 0.000 2.172 36 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 36 Q C 2.359 178.287 176.000 -0.119 0.000 0.964 36 Q CA 1.188 56.900 55.803 -0.152 0.000 0.855 36 Q CB -0.295 28.248 28.738 -0.325 0.000 0.918 36 Q HN 0.689 nan 8.270 nan 0.000 0.444 37 S N 0.149 115.761 115.700 -0.147 0.000 2.411 37 S HA -0.339 4.131 4.470 0.000 0.000 0.293 37 S C 1.821 176.349 174.600 -0.120 0.000 1.146 37 S CA 1.880 60.001 58.200 -0.132 0.000 1.337 37 S CB -0.673 62.448 63.200 -0.132 0.000 1.258 37 S HN 0.635 nan 8.310 nan 0.000 0.453 38 C N -0.459 118.753 119.300 -0.146 0.000 2.527 38 C HA 0.296 4.756 4.460 0.000 0.000 0.280 38 C C 2.124 176.944 174.990 -0.283 0.000 1.353 38 C CA 0.066 58.938 59.018 -0.243 0.000 1.749 38 C CB -1.073 26.463 27.740 -0.338 0.000 2.088 38 C HN 0.688 nan 8.230 nan 0.000 0.508 39 H N -0.082 118.962 119.070 -0.042 0.000 2.705 39 H HA 0.300 4.856 4.556 -0.000 0.000 0.269 39 H C 1.450 176.749 175.328 -0.048 0.000 0.998 39 H CA 1.091 57.117 56.048 -0.038 0.000 1.193 39 H CB 0.308 30.053 29.762 -0.029 0.000 1.485 39 H HN 0.540 nan 8.280 nan 0.000 0.521 40 G N 0.784 109.607 108.800 0.039 0.000 2.681 40 G HA2 -0.090 3.870 3.960 0.000 0.000 0.220 40 G HA3 -0.090 3.870 3.960 0.000 0.000 0.220 40 G C -0.278 174.623 174.900 0.000 0.000 1.353 40 G CA -0.120 44.981 45.100 0.002 0.000 0.872 40 G HN 0.612 nan 8.290 nan 0.000 0.557 41 K N -0.923 119.477 120.400 0.001 0.000 2.156 41 K HA 0.864 5.184 4.320 0.000 0.000 0.250 41 K C 1.554 178.194 176.600 0.068 0.000 0.955 41 K CA 0.091 56.388 56.287 0.017 0.000 0.855 41 K CB 1.103 33.604 32.500 0.001 0.000 1.101 41 K HN 1.043 nan 8.250 nan 0.000 0.434 42 L N 1.130 122.429 121.223 0.127 0.000 2.079 42 L HA -0.218 4.122 4.340 0.000 0.000 0.210 42 L C 2.806 179.751 176.870 0.124 0.000 1.081 42 L CA 2.209 57.150 54.840 0.167 0.000 0.752 42 L CB -0.283 41.914 42.059 0.229 0.000 0.896 42 L HN 0.938 nan 8.230 nan 0.000 0.433 43 S N -1.026 114.729 115.700 0.092 0.000 2.442 43 S HA -0.143 4.327 4.470 0.000 0.000 0.236 43 S C 1.447 176.078 174.600 0.051 0.000 1.007 43 S CA 1.271 59.511 58.200 0.066 0.000 0.965 43 S CB -0.250 62.980 63.200 0.051 0.000 0.773 43 S HN 0.463 nan 8.310 nan 0.000 0.504 44 E N 0.282 120.509 120.200 0.045 0.000 2.463 44 E HA 0.430 4.780 4.350 0.000 0.000 0.193 44 E C 0.438 177.054 176.600 0.028 0.000 1.041 44 E CA -0.032 56.386 56.400 0.030 0.000 0.879 44 E CB -0.285 29.425 29.700 0.017 0.000 0.997 44 E HN 0.731 nan 8.360 nan 0.000 0.478 45 M N 1.091 120.719 119.600 0.046 0.000 2.734 45 M HA 0.365 4.845 4.480 0.000 0.000 0.264 45 M C 0.324 176.668 176.300 0.074 0.000 1.080 45 M CA -0.957 54.362 55.300 0.032 0.000 0.981 45 M CB 0.650 33.256 32.600 0.010 0.000 1.514 45 M HN 0.099 nan 8.290 nan 0.000 0.569 46 D N 0.251 120.711 120.400 0.100 0.000 2.398 46 D HA 0.245 4.885 4.640 0.000 0.000 0.264 46 D C 0.756 177.142 176.300 0.143 0.000 1.263 46 D CA -0.224 53.847 54.000 0.119 0.000 1.037 46 D CB 0.075 40.946 40.800 0.119 0.000 1.101 46 D HN 0.593 nan 8.370 nan 0.000 0.551 47 A N -0.723 122.159 122.820 0.103 0.000 2.067 47 A HA -0.018 4.302 4.320 0.000 0.000 0.219 47 A C 2.219 179.849 177.584 0.077 0.000 1.158 47 A CA 1.240 53.319 52.037 0.069 0.000 0.661 47 A CB -0.750 18.273 19.000 0.038 0.000 0.801 47 A HN 0.338 nan 8.150 nan 0.000 0.452 48 V N -1.079 118.901 119.914 0.110 0.000 2.446 48 V HA -0.152 3.968 4.120 0.000 0.000 0.244 48 V C 2.261 178.410 176.094 0.090 0.000 1.039 48 V CA 2.160 64.496 62.300 0.060 0.000 1.045 48 V CB -0.805 31.003 31.823 -0.025 0.000 0.681 48 V HN 0.701 nan 8.190 nan 0.000 0.459 49 H N -0.027 119.140 119.070 0.161 0.000 2.329 49 H HA -0.000 4.556 4.556 -0.000 0.000 0.306 49 H C 2.249 177.705 175.328 0.214 0.000 1.062 49 H CA 1.587 57.754 56.048 0.197 0.000 1.364 49 H CB -0.095 29.741 29.762 0.124 0.000 1.409 49 H HN 0.207 nan 8.280 nan 0.000 0.519 50 K N 0.410 120.956 120.400 0.244 0.000 2.074 50 K HA -0.120 4.200 4.320 0.000 0.000 0.209 50 K C -0.902 175.736 176.600 0.063 0.000 1.048 50 K CA 1.603 57.974 56.287 0.140 0.000 0.926 50 K CB -0.663 31.891 32.500 0.090 0.000 0.713 50 K HN 0.264 nan 8.250 nan 0.000 0.444 51 P HA -0.091 nan 4.420 nan 0.000 0.228 51 P C -0.076 177.052 177.300 -0.287 0.000 1.151 51 P CA 1.249 64.233 63.100 -0.193 0.000 0.770 51 P CB -0.006 31.498 31.700 -0.327 0.000 0.786 52 H N -2.270 116.830 119.070 0.050 0.000 2.539 52 H HA 0.091 4.647 4.556 -0.000 0.000 0.269 52 H C 0.405 175.764 175.328 0.053 0.000 0.980 52 H CA -0.252 55.820 56.048 0.040 0.000 1.152 52 H CB -0.433 29.342 29.762 0.022 0.000 1.407 52 H HN 0.053 nan 8.280 nan 0.000 0.564 53 D N 0.270 120.750 120.400 0.134 0.000 2.472 53 D HA 0.092 4.732 4.640 0.000 0.000 0.248 53 D C 1.427 177.780 176.300 0.088 0.000 1.174 53 D CA 1.463 55.538 54.000 0.126 0.000 0.883 53 D CB 0.151 41.014 40.800 0.105 0.000 1.149 53 D HN 0.526 nan 8.370 nan 0.000 0.488 54 G N 4.079 112.938 108.800 0.098 0.000 2.199 54 G HA2 -0.313 3.647 3.960 0.000 0.000 0.254 54 G HA3 -0.313 3.647 3.960 0.000 0.000 0.254 54 G C 1.162 176.087 174.900 0.042 0.000 0.982 54 G CA 0.333 45.473 45.100 0.067 0.000 0.632 54 G HN 0.568 nan 8.290 nan 0.000 0.529 55 N N -0.643 118.085 118.700 0.046 0.000 2.516 55 N HA 0.322 5.062 4.740 0.000 0.000 0.197 55 N C 0.788 176.302 175.510 0.006 0.000 1.064 55 N CA 0.672 53.741 53.050 0.032 0.000 0.866 55 N CB 0.550 39.070 38.487 0.056 0.000 1.255 55 N HN 0.451 nan 8.380 nan 0.000 0.447 56 L N 0.752 121.978 121.223 0.005 0.000 2.350 56 L HA 0.535 4.875 4.340 0.000 0.000 0.260 56 L C -0.195 176.533 176.870 -0.236 0.000 1.015 56 L CA -1.183 53.606 54.840 -0.085 0.000 0.821 56 L CB 2.511 44.540 42.059 -0.050 0.000 1.370 56 L HN -0.223 nan 8.230 nan 0.000 0.416 57 V N -2.889 116.777 119.914 -0.414 0.000 3.109 57 V HA 0.289 4.409 4.120 0.000 0.000 0.317 57 V C 0.995 176.934 176.094 -0.259 0.000 1.074 57 V CA -0.536 61.284 62.300 -0.800 0.000 1.033 57 V CB 1.404 32.597 31.823 -1.050 0.000 1.111 57 V HN 1.030 nan 8.190 nan 0.000 0.458 58 C N 1.387 120.680 119.300 -0.013 0.000 2.401 58 C HA -0.061 4.399 4.460 0.000 0.000 0.276 58 C C 3.040 178.103 174.990 0.122 0.000 1.233 58 C CA 1.500 60.628 59.018 0.184 0.000 1.753 58 C CB -1.863 26.051 27.740 0.291 0.000 2.029 58 C HN 1.093 nan 8.230 nan 0.000 0.478 59 A N 0.573 123.433 122.820 0.066 0.000 2.178 59 A HA -0.156 4.164 4.320 0.000 0.000 0.218 59 A C 1.628 179.211 177.584 -0.003 0.000 1.157 59 A CA 1.670 53.742 52.037 0.057 0.000 0.689 59 A CB -0.478 18.559 19.000 0.062 0.000 0.787 59 A HN 0.587 nan 8.150 nan 0.000 0.465 60 D N -1.012 119.352 120.400 -0.060 0.000 2.264 60 D HA -0.063 4.577 4.640 0.000 0.000 0.208 60 D C 1.559 177.790 176.300 -0.115 0.000 0.966 60 D CA 1.139 55.085 54.000 -0.089 0.000 0.864 60 D CB -0.058 40.673 40.800 -0.116 0.000 0.933 60 D HN 0.516 nan 8.370 nan 0.000 0.499 61 C N -0.869 118.341 119.300 -0.150 0.000 2.478 61 C HA 0.110 4.570 4.460 0.000 0.000 0.397 61 C C 0.843 175.681 174.990 -0.254 0.000 1.360 61 C CA -0.324 58.540 59.018 -0.256 0.000 2.191 61 C CB -0.087 27.396 27.740 -0.429 0.000 2.654 61 C HN 0.280 nan 8.230 nan 0.000 0.548 62 H N 1.720 120.775 119.070 -0.025 0.000 2.820 62 H HA 0.428 4.984 4.556 -0.000 0.000 0.278 62 H C 0.061 175.399 175.328 0.016 0.000 1.142 62 H CA 0.183 56.232 56.048 0.001 0.000 1.346 62 H CB 0.468 30.239 29.762 0.015 0.000 1.438 62 H HN 0.352 nan 8.280 nan 0.000 0.473 63 A N 4.471 127.355 122.820 0.107 0.000 2.666 63 A HA 0.189 4.509 4.320 0.000 0.000 0.312 63 A C 1.631 179.288 177.584 0.121 0.000 1.471 63 A CA -0.499 51.599 52.037 0.102 0.000 1.134 63 A CB -0.563 18.478 19.000 0.069 0.000 1.129 63 A HN 0.628 nan 8.150 nan 0.000 0.539 64 V N -0.308 119.678 119.914 0.120 0.000 2.626 64 V HA -0.152 3.968 4.120 0.000 0.000 0.252 64 V C 1.485 177.575 176.094 -0.008 0.000 1.067 64 V CA 1.880 64.210 62.300 0.050 0.000 1.081 64 V CB -1.126 30.678 31.823 -0.032 0.000 0.686 64 V HN 0.854 nan 8.190 nan 0.000 0.468 65 H N 0.167 119.290 119.070 0.088 0.000 2.548 65 H HA 0.138 4.694 4.556 0.000 0.000 0.265 65 H C 0.981 176.349 175.328 0.066 0.000 0.969 65 H CA 1.149 57.246 56.048 0.082 0.000 1.155 65 H CB 0.437 30.247 29.762 0.079 0.000 1.394 65 H HN 0.584 nan 8.280 nan 0.000 0.570 66 D N -0.319 120.169 120.400 0.148 0.000 2.454 66 D HA 0.114 4.754 4.640 0.000 0.000 0.219 66 D C 0.573 176.916 176.300 0.071 0.000 1.081 66 D CA 0.256 54.316 54.000 0.099 0.000 0.867 66 D CB 1.165 42.014 40.800 0.081 0.000 1.054 66 D HN 0.213 nan 8.370 nan 0.000 0.500 67 M N 0.880 120.523 119.600 0.072 0.000 2.472 67 M HA 0.359 4.839 4.480 0.000 0.000 0.331 67 M C 0.482 176.812 176.300 0.051 0.000 1.170 67 M CA -0.337 54.999 55.300 0.059 0.000 1.009 67 M CB 1.696 34.340 32.600 0.074 0.000 1.672 67 M HN -0.134 nan 8.290 nan 0.000 0.453 68 N N 0.878 119.596 118.700 0.031 0.000 2.493 68 N HA 0.559 5.299 4.740 0.000 0.000 0.275 68 N C -0.418 175.080 175.510 -0.020 0.000 1.186 68 N CA -0.762 52.294 53.050 0.010 0.000 0.978 68 N CB 0.685 39.173 38.487 0.000 0.000 1.184 68 N HN 0.515 nan 8.380 nan 0.000 0.487 69 V N 0.856 120.723 119.914 -0.078 0.000 2.617 69 V HA 0.414 4.534 4.120 0.000 0.000 0.304 69 V C 1.928 177.949 176.094 -0.121 0.000 1.040 69 V CA 1.721 63.912 62.300 -0.182 0.000 1.149 69 V CB 0.209 31.804 31.823 -0.381 0.000 0.914 69 V HN 1.650 nan 8.190 nan 0.000 0.487 70 G N 3.438 112.176 108.800 -0.102 0.000 2.217 70 G HA2 -0.272 3.688 3.960 0.000 0.000 0.246 70 G HA3 -0.272 3.688 3.960 0.000 0.000 0.246 70 G C 0.332 175.219 174.900 -0.021 0.000 0.990 70 G CA 0.381 45.445 45.100 -0.060 0.000 0.627 70 G HN 0.780 nan 8.290 nan 0.000 0.522 71 Q N 1.119 120.915 119.800 -0.007 0.000 2.294 71 Q HA 0.519 4.859 4.340 0.000 0.000 0.257 71 Q C -0.086 175.934 176.000 0.033 0.000 0.955 71 Q CA -0.352 55.458 55.803 0.012 0.000 0.936 71 Q CB 0.339 29.087 28.738 0.016 0.000 1.188 71 Q HN 0.410 nan 8.270 nan 0.000 0.420 72 K N 5.185 125.597 120.400 0.019 0.000 2.201 72 K HA 0.373 4.693 4.320 0.000 0.000 0.278 72 K C -2.310 174.275 176.600 -0.023 0.000 1.027 72 K CA -1.764 54.532 56.287 0.015 0.000 0.909 72 K CB 0.862 33.364 32.500 0.004 0.000 1.062 72 K HN 0.505 nan 8.250 nan 0.000 0.465 73 P HA -0.062 nan 4.420 nan 0.000 0.267 73 P C -0.420 176.822 177.300 -0.098 0.000 1.201 73 P CA -0.059 62.960 63.100 -0.135 0.000 0.775 73 P CB 0.517 32.033 31.700 -0.307 0.000 0.854 74 T N -1.678 112.829 114.554 -0.077 0.000 2.927 74 T HA 0.396 4.746 4.350 0.000 0.000 0.286 74 T C 0.399 175.073 174.700 -0.044 0.000 1.040 74 T CA -0.510 61.560 62.100 -0.050 0.000 1.010 74 T CB 0.804 69.655 68.868 -0.029 0.000 1.177 74 T HN 0.416 nan 8.240 nan 0.000 0.546 75 C N 0.620 119.914 119.300 -0.009 0.000 3.183 75 C HA 0.270 4.730 4.460 0.000 0.000 0.285 75 C C 2.369 177.400 174.990 0.067 0.000 1.313 75 C CA -0.093 58.953 59.018 0.046 0.000 1.711 75 C CB -0.769 27.015 27.740 0.072 0.000 2.135 75 C HN 1.017 nan 8.230 nan 0.000 0.651 76 E N 2.561 122.777 120.200 0.026 0.000 2.347 76 E HA -0.137 4.213 4.350 0.000 0.000 0.196 76 E C 1.625 178.225 176.600 -0.000 0.000 1.008 76 E CA 1.738 58.151 56.400 0.023 0.000 0.852 76 E CB -0.474 29.231 29.700 0.009 0.000 0.783 76 E HN 0.669 nan 8.360 nan 0.000 0.505 77 S N -0.446 115.242 115.700 -0.020 0.000 2.447 77 S HA -0.059 4.411 4.470 0.000 0.000 0.233 77 S C 1.865 176.424 174.600 -0.069 0.000 1.006 77 S CA 0.880 59.056 58.200 -0.040 0.000 0.957 77 S CB -0.392 62.780 63.200 -0.046 0.000 0.773 77 S HN 0.399 nan 8.310 nan 0.000 0.507 78 C N -0.030 119.207 119.300 -0.104 0.000 3.637 78 C HA 0.445 4.905 4.460 0.000 0.000 0.439 78 C C 0.263 175.059 174.990 -0.325 0.000 1.443 78 C CA -0.590 58.289 59.018 -0.230 0.000 2.037 78 C CB -0.485 27.052 27.740 -0.338 0.000 2.957 78 C HN 0.566 nan 8.230 nan 0.000 0.669 79 H N 1.145 120.213 119.070 -0.004 0.000 2.489 79 H HA 0.259 4.815 4.556 0.000 0.000 0.343 79 H C -0.623 174.702 175.328 -0.005 0.000 1.086 79 H CA -0.125 55.923 56.048 -0.000 0.000 1.198 79 H CB 1.426 31.191 29.762 0.006 0.000 1.490 79 H HN 0.119 nan 8.280 nan 0.000 0.504 80 D N 0.740 121.207 120.400 0.112 0.000 2.349 80 D HA -0.059 4.581 4.640 0.000 0.000 0.214 80 D C 0.821 177.148 176.300 0.046 0.000 1.063 80 D CA 0.299 54.333 54.000 0.057 0.000 0.847 80 D CB 0.281 41.101 40.800 0.033 0.000 0.933 80 D HN 0.593 nan 8.370 nan 0.000 0.513 81 D N -0.890 119.541 120.400 0.052 0.000 2.342 81 D HA 0.152 4.792 4.640 0.000 0.000 0.221 81 D C 1.433 177.738 176.300 0.009 0.000 1.101 81 D CA -0.022 53.992 54.000 0.023 0.000 0.837 81 D CB -0.132 40.676 40.800 0.013 0.000 0.938 81 D HN 0.067 nan 8.370 nan 0.000 0.508 82 G N 1.566 110.375 108.800 0.015 0.000 2.143 82 G HA2 -0.355 3.605 3.960 0.000 0.000 0.248 82 G HA3 -0.355 3.605 3.960 0.000 0.000 0.248 82 G C 0.333 175.230 174.900 -0.006 0.000 0.991 82 G CA 0.167 45.270 45.100 0.005 0.000 0.689 82 G HN 0.760 nan 8.290 nan 0.000 0.522 83 R N -0.173 120.318 120.500 -0.014 0.000 2.738 83 R HA 0.608 4.948 4.340 0.000 0.000 0.268 83 R C 0.286 176.569 176.300 -0.029 0.000 1.062 83 R CA 0.499 56.575 56.100 -0.039 0.000 1.158 83 R CB 0.370 30.615 30.300 -0.092 0.000 1.046 83 R HN 0.504 nan 8.270 nan 0.000 0.493 84 T N -2.091 112.443 114.554 -0.034 0.000 2.865 84 T HA 0.202 4.552 4.350 0.000 0.000 0.294 84 T C 1.014 175.695 174.700 -0.033 0.000 1.119 84 T CA -0.442 61.641 62.100 -0.028 0.000 1.007 84 T CB 1.617 70.474 68.868 -0.019 0.000 1.225 84 T HN 0.642 nan 8.240 nan 0.000 0.515 85 S N 0.643 116.325 115.700 -0.030 0.000 2.399 85 S HA -0.089 4.381 4.470 0.000 0.000 0.231 85 S C 2.376 176.971 174.600 -0.007 0.000 1.022 85 S CA 0.871 59.059 58.200 -0.021 0.000 0.983 85 S CB -1.202 61.989 63.200 -0.015 0.000 0.803 85 S HN 1.093 nan 8.310 nan 0.000 0.480 86 A N 2.107 124.922 122.820 -0.007 0.000 1.883 86 A HA 0.050 4.370 4.320 0.000 0.000 0.217 86 A C 2.682 180.262 177.584 -0.007 0.000 1.186 86 A CA 2.406 54.441 52.037 -0.003 0.000 0.624 86 A CB -1.675 17.322 19.000 -0.004 0.000 0.822 86 A HN 0.818 nan 8.150 nan 0.000 0.444 87 S N -0.770 114.922 115.700 -0.014 0.000 2.406 87 S HA 0.111 4.581 4.470 0.000 0.000 0.228 87 S C 1.941 176.529 174.600 -0.019 0.000 1.020 87 S CA 1.489 59.679 58.200 -0.017 0.000 0.965 87 S CB -0.506 62.681 63.200 -0.022 0.000 0.798 87 S HN 0.262 nan 8.310 nan 0.000 0.488 88 V N 1.318 121.218 119.914 -0.023 0.000 2.453 88 V HA 0.067 4.187 4.120 0.000 0.000 0.247 88 V C 1.353 177.445 176.094 -0.004 0.000 1.048 88 V CA 0.498 62.786 62.300 -0.021 0.000 1.049 88 V CB -0.539 31.267 31.823 -0.030 0.000 0.672 88 V HN 0.490 nan 8.190 nan 0.000 0.457 89 L N 0.000 121.226 121.223 0.005 0.000 2.949 89 L HA 0.000 4.340 4.340 0.000 0.000 0.249 89 L CA 0.000 54.850 54.840 0.016 0.000 0.813 89 L CB 0.000 42.075 42.059 0.026 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502