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 2o6g_1_H DATA FIRST_RESID 4 DATA SEQUENCE PKPRILPWLV SQLDLGQLEG VAWVNKSRTR FRIPWKHGLR QDAQQEDFGI DATA SEQUENCE FQAWAEATGA YVPGRDKPDL PTWKRNFRSA LNRKEGLRLA EDRSKDPHDP DATA SEQUENCE HKIYEFVN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.305 177.300 0.009 0.000 1.155 4 P CA 0.000 63.107 63.100 0.012 0.000 0.800 4 P CB 0.000 31.711 31.700 0.019 0.000 0.726 5 K N 2.491 122.887 120.400 -0.006 0.000 2.472 5 K HA 0.244 4.564 4.320 0.001 0.000 0.280 5 K C -1.963 174.646 176.600 0.015 0.000 1.028 5 K CA -0.601 55.667 56.287 -0.032 0.000 1.045 5 K CB 0.311 32.785 32.500 -0.044 0.000 0.902 5 K HN 0.059 nan 8.250 nan 0.000 0.478 6 P HA 0.140 nan 4.420 nan 0.000 0.271 6 P C -1.028 176.422 177.300 0.250 0.000 1.218 6 P CA -0.358 62.827 63.100 0.143 0.000 0.780 6 P CB 0.674 32.472 31.700 0.163 0.000 0.901 7 R N 1.689 122.352 120.500 0.271 0.000 2.404 7 R HA 0.315 4.655 4.340 0.001 0.000 0.291 7 R C 1.272 177.746 176.300 0.289 0.000 1.025 7 R CA -0.369 55.883 56.100 0.254 0.000 0.991 7 R CB -0.182 30.216 30.300 0.163 0.000 1.053 7 R HN 0.514 nan 8.270 nan 0.000 0.479 8 I N 2.247 122.885 120.570 0.115 0.000 2.226 8 I HA -0.273 3.897 4.170 0.001 0.000 0.245 8 I C 1.144 177.252 176.117 -0.014 0.000 1.100 8 I CA 1.425 62.567 61.300 -0.262 0.000 1.374 8 I CB 0.150 37.700 38.000 -0.751 0.000 1.057 8 I HN 0.586 nan 8.210 nan 0.000 0.413 9 L N 0.696 121.937 121.223 0.030 0.000 2.056 9 L HA -0.116 4.225 4.340 0.001 0.000 0.207 9 L C -0.368 176.588 176.870 0.143 0.000 1.078 9 L CA 1.343 56.236 54.840 0.089 0.000 0.749 9 L CB -1.964 40.175 42.059 0.134 0.000 0.901 9 L HN 0.221 nan 8.230 nan 0.000 0.433 10 P HA -0.192 nan 4.420 nan 0.000 0.217 10 P C 1.181 178.586 177.300 0.176 0.000 1.151 10 P CA 1.100 64.293 63.100 0.156 0.000 0.828 10 P CB -0.071 31.723 31.700 0.156 0.000 0.788 11 W N 0.015 121.356 121.300 0.068 0.000 2.358 11 W HA -0.126 4.534 4.660 0.001 0.000 0.303 11 W C 1.941 178.477 176.519 0.028 0.000 1.208 11 W CA 1.173 58.577 57.345 0.098 0.000 1.274 11 W CB -0.818 28.791 29.460 0.247 0.000 1.138 11 W HN -0.198 nan 8.180 nan 0.000 0.515 12 L N 0.045 121.339 121.223 0.118 0.000 2.046 12 L HA -0.205 4.135 4.340 0.001 0.000 0.208 12 L C 2.137 178.784 176.870 -0.371 0.000 1.077 12 L CA 1.644 56.362 54.840 -0.202 0.000 0.747 12 L CB -0.878 41.117 42.059 -0.106 0.000 0.896 12 L HN -0.099 nan 8.230 nan 0.000 0.432 13 V N -1.118 118.696 119.914 -0.167 0.000 2.407 13 V HA -0.274 3.846 4.120 0.001 0.000 0.248 13 V C 2.705 178.752 176.094 -0.077 0.000 1.055 13 V CA 1.839 64.102 62.300 -0.062 0.000 1.049 13 V CB -0.288 31.613 31.823 0.131 0.000 0.662 13 V HN 0.470 nan 8.190 nan 0.000 0.455 14 S N -0.797 114.814 115.700 -0.148 0.000 2.368 14 S HA -0.228 4.243 4.470 0.001 0.000 0.225 14 S C 2.074 176.519 174.600 -0.258 0.000 1.030 14 S CA 1.404 59.508 58.200 -0.160 0.000 0.999 14 S CB -0.189 62.905 63.200 -0.178 0.000 0.844 14 S HN 0.608 nan 8.310 nan 0.000 0.459 15 Q N 0.874 120.385 119.800 -0.481 0.000 2.124 15 Q HA -0.001 4.339 4.340 0.001 0.000 0.202 15 Q C 2.300 178.096 176.000 -0.340 0.000 0.977 15 Q CA 1.044 56.556 55.803 -0.483 0.000 0.850 15 Q CB -0.722 27.584 28.738 -0.720 0.000 0.901 15 Q HN 0.536 nan 8.270 nan 0.000 0.429 16 L N 0.830 121.819 121.223 -0.389 0.000 2.046 16 L HA -0.204 4.137 4.340 0.001 0.000 0.208 16 L C 1.888 178.737 176.870 -0.036 0.000 1.077 16 L CA 1.161 55.736 54.840 -0.440 0.000 0.747 16 L CB -0.381 41.074 42.059 -1.006 0.000 0.896 16 L HN 0.145 nan 8.230 nan 0.000 0.432 17 D N -0.241 120.244 120.400 0.141 0.000 2.123 17 D HA -0.130 4.510 4.640 0.001 0.000 0.200 17 D C 2.324 178.665 176.300 0.069 0.000 0.976 17 D CA 0.846 54.973 54.000 0.211 0.000 0.831 17 D CB 0.007 40.903 40.800 0.158 0.000 0.974 17 D HN 0.117 nan 8.370 nan 0.000 0.469 18 L N 0.401 121.615 121.223 -0.015 0.000 2.083 18 L HA -0.043 4.298 4.340 0.001 0.000 0.209 18 L C 1.352 178.203 176.870 -0.032 0.000 1.083 18 L CA 1.497 56.317 54.840 -0.034 0.000 0.752 18 L CB -1.383 40.631 42.059 -0.074 0.000 0.899 18 L HN 0.201 nan 8.230 nan 0.000 0.433 19 G N 0.359 109.125 108.800 -0.057 0.000 2.338 19 G HA2 -0.347 3.613 3.960 0.001 0.000 0.296 19 G HA3 -0.347 3.613 3.960 0.001 0.000 0.296 19 G C 0.743 175.609 174.900 -0.056 0.000 1.040 19 G CA 0.892 45.960 45.100 -0.053 0.000 1.004 19 G HN 0.416 nan 8.290 nan 0.000 0.509 20 Q N -0.968 118.785 119.800 -0.078 0.000 2.392 20 Q HA 0.381 4.721 4.340 0.001 0.000 0.203 20 Q C 1.103 177.064 176.000 -0.065 0.000 0.917 20 Q CA 0.397 56.163 55.803 -0.061 0.000 0.939 20 Q CB 0.177 28.880 28.738 -0.058 0.000 1.063 20 Q HN 0.628 nan 8.270 nan 0.000 0.516 21 L N 2.104 123.272 121.223 -0.091 0.000 2.277 21 L HA 0.334 4.674 4.340 0.001 0.000 0.284 21 L C -0.165 176.654 176.870 -0.086 0.000 1.028 21 L CA -0.666 54.117 54.840 -0.094 0.000 0.835 21 L CB 1.241 43.219 42.059 -0.135 0.000 1.215 21 L HN 0.136 nan 8.230 nan 0.000 0.425 22 E N 2.354 122.518 120.200 -0.060 0.000 2.604 22 E HA -0.102 4.248 4.350 0.001 0.000 0.267 22 E C 1.156 177.720 176.600 -0.060 0.000 0.970 22 E CA 1.254 57.626 56.400 -0.047 0.000 0.956 22 E CB 0.621 30.303 29.700 -0.030 0.000 0.939 22 E HN 0.911 nan 8.360 nan 0.000 0.465 23 G N 1.885 110.655 108.800 -0.050 0.000 2.284 23 G HA2 -0.323 3.638 3.960 0.001 0.000 0.261 23 G HA3 -0.323 3.638 3.960 0.001 0.000 0.261 23 G C 0.363 175.232 174.900 -0.052 0.000 0.997 23 G CA 0.350 45.419 45.100 -0.052 0.000 0.621 23 G HN 0.424 nan 8.290 nan 0.000 0.534 24 V N 1.333 121.197 119.914 -0.084 0.000 2.320 24 V HA 0.756 4.876 4.120 0.001 0.000 0.265 24 V C 0.524 176.545 176.094 -0.122 0.000 1.048 24 V CA 0.376 62.608 62.300 -0.114 0.000 0.865 24 V CB 0.460 32.169 31.823 -0.190 0.000 1.043 24 V HN 1.514 nan 8.190 nan 0.000 0.474 25 A N 4.363 127.133 122.820 -0.083 0.000 2.608 25 A HA 0.742 5.062 4.320 0.001 0.000 0.292 25 A C -1.435 176.157 177.584 0.013 0.000 1.066 25 A CA -0.842 51.157 52.037 -0.064 0.000 0.676 25 A CB 0.804 19.815 19.000 0.018 0.000 1.277 25 A HN 0.602 nan 8.150 nan 0.000 0.413 26 W N 0.168 121.533 121.300 0.109 0.000 2.126 26 W HA 0.408 5.068 4.660 0.001 0.000 0.346 26 W C 1.064 177.654 176.519 0.118 0.000 1.279 26 W CA 0.729 58.168 57.345 0.157 0.000 1.259 26 W CB 0.970 30.497 29.460 0.113 0.000 1.133 26 W HN 0.721 nan 8.180 nan 0.000 0.592 27 V N -0.952 119.205 119.914 0.406 0.000 3.017 27 V HA 0.397 4.518 4.120 0.001 0.000 0.354 27 V C -0.514 175.699 176.094 0.198 0.000 1.389 27 V CA -0.650 61.791 62.300 0.236 0.000 1.163 27 V CB -0.963 30.969 31.823 0.182 0.000 1.178 27 V HN 0.649 nan 8.190 nan 0.000 0.547 28 N N 0.486 119.319 118.700 0.221 0.000 2.235 28 N HA 0.380 5.120 4.740 0.001 0.000 0.293 28 N C 0.267 175.801 175.510 0.041 0.000 1.083 28 N CA -0.631 52.491 53.050 0.121 0.000 0.801 28 N CB 2.842 41.410 38.487 0.135 0.000 1.559 28 N HN 0.102 nan 8.380 nan 0.000 0.472 29 K N 0.458 120.858 120.400 0.001 0.000 2.155 29 K HA -0.066 4.254 4.320 0.001 0.000 0.203 29 K C 1.712 178.242 176.600 -0.117 0.000 1.052 29 K CA 1.319 57.579 56.287 -0.044 0.000 0.948 29 K CB 0.073 32.556 32.500 -0.029 0.000 0.728 29 K HN 0.579 nan 8.250 nan 0.000 0.448 30 S N 0.307 115.946 115.700 -0.102 0.000 2.481 30 S HA -0.032 4.438 4.470 0.001 0.000 0.231 30 S C 0.278 174.712 174.600 -0.277 0.000 0.996 30 S CA 0.186 58.298 58.200 -0.146 0.000 0.942 30 S CB -0.240 62.913 63.200 -0.078 0.000 0.768 30 S HN 0.356 nan 8.310 nan 0.000 0.520 31 R N 0.477 120.777 120.500 -0.333 0.000 3.223 31 R HA -0.099 4.241 4.340 0.001 0.000 0.262 31 R C 0.259 176.362 176.300 -0.329 0.000 1.052 31 R CA 0.897 56.533 56.100 -0.772 0.000 0.700 31 R CB -3.032 26.358 30.300 -1.518 0.000 1.217 31 R HN 0.787 nan 8.270 nan 0.000 0.408 32 T N -3.606 111.050 114.554 0.170 0.000 3.043 32 T HA 0.275 4.625 4.350 0.001 0.000 0.272 32 T C 0.480 175.543 174.700 0.605 0.000 0.990 32 T CA -0.343 61.994 62.100 0.394 0.000 0.897 32 T CB 0.545 69.530 68.868 0.195 0.000 1.111 32 T HN 0.263 nan 8.240 nan 0.000 0.529 33 R N 0.968 121.825 120.500 0.595 0.000 2.514 33 R HA 0.617 4.958 4.340 0.001 0.000 0.296 33 R C -1.575 175.030 176.300 0.507 0.000 1.012 33 R CA -0.813 55.523 56.100 0.395 0.000 0.897 33 R CB 1.617 32.045 30.300 0.212 0.000 1.184 33 R HN 0.415 nan 8.270 nan 0.000 0.440 34 F N -0.001 120.103 119.950 0.256 0.000 2.598 34 F HA 0.704 5.231 4.527 0.001 0.000 0.327 34 F C -0.468 175.402 175.800 0.118 0.000 1.057 34 F CA -1.484 56.560 58.000 0.073 0.000 0.957 34 F CB 1.140 39.962 39.000 -0.295 0.000 1.278 34 F HN 0.338 nan 8.300 nan 0.000 0.484 35 R N 2.112 122.831 120.500 0.366 0.000 2.637 35 R HA 0.781 5.121 4.340 0.001 0.000 0.291 35 R C -1.820 174.707 176.300 0.379 0.000 0.963 35 R CA -0.785 55.515 56.100 0.334 0.000 0.901 35 R CB 1.856 32.278 30.300 0.203 0.000 1.160 35 R HN 0.687 nan 8.270 nan 0.000 0.457 36 I N 2.828 123.679 120.570 0.467 0.000 2.436 36 I HA 0.368 4.539 4.170 0.001 0.000 0.289 36 I C -2.405 173.978 176.117 0.444 0.000 1.010 36 I CA -3.055 58.507 61.300 0.437 0.000 1.098 36 I CB 1.869 40.294 38.000 0.708 0.000 1.266 36 I HN 0.521 nan 8.210 nan 0.000 0.434 37 P HA -0.016 nan 4.420 nan 0.000 0.263 37 P C -0.292 177.125 177.300 0.194 0.000 1.195 37 P CA 0.223 63.395 63.100 0.120 0.000 0.762 37 P CB 0.324 31.966 31.700 -0.096 0.000 0.799 38 W N 4.704 126.048 121.300 0.073 0.000 1.259 38 W HA 0.243 4.903 4.660 0.001 0.000 0.299 38 W C -0.115 176.411 176.519 0.012 0.000 0.843 38 W CA -0.519 56.874 57.345 0.081 0.000 2.171 38 W CB 0.499 30.039 29.460 0.134 0.000 1.945 38 W HN 0.231 nan 8.180 nan 0.000 0.493 39 K N 1.200 121.610 120.400 0.016 0.000 2.355 39 K HA -0.034 4.286 4.320 0.001 0.000 0.270 39 K C -0.066 176.593 176.600 0.098 0.000 1.003 39 K CA 0.250 56.578 56.287 0.069 0.000 0.957 39 K CB 0.469 32.997 32.500 0.046 0.000 0.939 39 K HN 0.257 nan 8.250 nan 0.000 0.482 40 H N 2.788 121.921 119.070 0.105 0.000 2.668 40 H HA 0.119 4.675 4.556 0.001 0.000 0.303 40 H C 1.137 176.595 175.328 0.217 0.000 1.074 40 H CA -0.003 56.135 56.048 0.150 0.000 1.406 40 H CB 1.144 30.981 29.762 0.126 0.000 1.442 40 H HN 0.950 nan 8.280 nan 0.000 0.482 41 G N 4.988 113.976 108.800 0.314 0.000 2.661 41 G HA2 -0.323 3.637 3.960 0.001 0.000 0.224 41 G HA3 -0.323 3.637 3.960 0.001 0.000 0.224 41 G C 1.458 176.282 174.900 -0.127 0.000 1.114 41 G CA 1.063 46.235 45.100 0.120 0.000 0.751 41 G HN 0.636 nan 8.290 nan 0.000 0.609 42 L N -0.390 120.605 121.223 -0.380 0.000 2.072 42 L HA 0.084 4.424 4.340 0.001 0.000 0.205 42 L C 1.556 178.357 176.870 -0.116 0.000 1.079 42 L CA 0.025 54.718 54.840 -0.246 0.000 0.752 42 L CB -0.315 41.568 42.059 -0.294 0.000 0.906 42 L HN 0.104 nan 8.230 nan 0.000 0.436 43 R N 1.131 121.584 120.500 -0.079 0.000 2.560 43 R HA -0.217 4.123 4.340 0.001 0.000 0.296 43 R C 1.284 177.595 176.300 0.017 0.000 0.873 43 R CA 0.028 56.134 56.100 0.010 0.000 1.140 43 R CB 0.149 30.491 30.300 0.071 0.000 0.875 43 R HN 0.159 nan 8.270 nan 0.000 0.419 44 Q N 3.136 122.944 119.800 0.013 0.000 2.112 44 Q HA -0.237 4.104 4.340 0.001 0.000 0.206 44 Q C 1.002 177.021 176.000 0.031 0.000 0.987 44 Q CA 2.382 58.193 55.803 0.014 0.000 0.858 44 Q CB 0.011 28.756 28.738 0.013 0.000 0.905 44 Q HN 0.744 nan 8.270 nan 0.000 0.420 45 D N -0.658 119.769 120.400 0.045 0.000 2.378 45 D HA -0.038 4.602 4.640 0.001 0.000 0.227 45 D C -0.337 176.010 176.300 0.080 0.000 1.012 45 D CA 0.672 54.707 54.000 0.059 0.000 0.905 45 D CB -0.265 40.574 40.800 0.064 0.000 0.895 45 D HN 0.310 nan 8.370 nan 0.000 0.532 46 A N 1.256 124.131 122.820 0.093 0.000 2.376 46 A HA 0.162 4.482 4.320 0.001 0.000 0.298 46 A C 0.472 178.133 177.584 0.128 0.000 1.271 46 A CA -0.452 51.677 52.037 0.153 0.000 0.926 46 A CB 0.379 19.507 19.000 0.213 0.000 1.141 46 A HN 0.038 nan 8.150 nan 0.000 0.539 47 Q N 1.236 121.117 119.800 0.136 0.000 2.221 47 Q HA 0.145 4.485 4.340 0.001 0.000 0.242 47 Q C 0.949 177.038 176.000 0.148 0.000 0.940 47 Q CA -0.497 55.368 55.803 0.103 0.000 0.896 47 Q CB 1.212 30.001 28.738 0.085 0.000 1.226 47 Q HN 0.936 nan 8.270 nan 0.000 0.463 48 Q N 1.098 120.957 119.800 0.099 0.000 2.077 48 Q HA -0.240 4.101 4.340 0.001 0.000 0.206 48 Q C 0.676 176.812 176.000 0.227 0.000 0.989 48 Q CA 2.127 58.001 55.803 0.119 0.000 0.853 48 Q CB 0.229 29.020 28.738 0.089 0.000 0.907 48 Q HN 0.571 nan 8.270 nan 0.000 0.418 49 E N 0.736 121.033 120.200 0.161 0.000 2.501 49 E HA -0.163 4.187 4.350 0.001 0.000 0.203 49 E C 0.604 177.282 176.600 0.130 0.000 1.072 49 E CA 1.219 57.697 56.400 0.131 0.000 0.885 49 E CB -0.058 29.685 29.700 0.071 0.000 0.813 49 E HN 0.491 nan 8.360 nan 0.000 0.556 50 D N -0.826 119.711 120.400 0.228 0.000 2.363 50 D HA -0.044 4.596 4.640 0.001 0.000 0.226 50 D C -0.240 176.021 176.300 -0.065 0.000 1.020 50 D CA 0.617 54.680 54.000 0.106 0.000 0.892 50 D CB 0.109 40.996 40.800 0.146 0.000 0.900 50 D HN 0.197 nan 8.370 nan 0.000 0.531 51 F N -0.910 119.045 119.950 0.008 0.000 2.841 51 F HA 0.377 4.905 4.527 0.001 0.000 0.358 51 F C 1.861 177.610 175.800 -0.086 0.000 1.261 51 F CA -0.727 57.311 58.000 0.064 0.000 1.233 51 F CB 0.475 39.705 39.000 0.384 0.000 1.008 51 F HN -0.128 nan 8.300 nan 0.000 0.507 52 G N 0.636 109.389 108.800 -0.078 0.000 2.418 52 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 52 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 52 G C 1.579 176.371 174.900 -0.180 0.000 1.158 52 G CA 1.150 46.198 45.100 -0.087 0.000 0.771 52 G HN 0.248 nan 8.290 nan 0.000 0.545 53 I N 0.516 120.831 120.570 -0.426 0.000 2.252 53 I HA 0.041 4.211 4.170 0.001 0.000 0.245 53 I C 2.299 178.261 176.117 -0.259 0.000 1.102 53 I CA 0.297 61.373 61.300 -0.373 0.000 1.385 53 I CB -0.984 36.609 38.000 -0.678 0.000 1.064 53 I HN 0.040 nan 8.210 nan 0.000 0.414 54 F N 0.861 120.677 119.950 -0.224 0.000 2.134 54 F HA -0.178 4.349 4.527 0.001 0.000 0.299 54 F C 2.709 178.470 175.800 -0.064 0.000 1.097 54 F CA 1.445 59.398 58.000 -0.079 0.000 1.264 54 F CB -1.362 37.698 39.000 0.099 0.000 1.001 54 F HN 0.181 nan 8.300 nan 0.000 0.479 55 Q N 0.317 120.098 119.800 -0.032 0.000 2.119 55 Q HA -0.112 4.228 4.340 0.001 0.000 0.201 55 Q C 2.348 178.114 176.000 -0.390 0.000 0.972 55 Q CA 1.338 56.737 55.803 -0.675 0.000 0.847 55 Q CB -0.218 28.216 28.738 -0.507 0.000 0.903 55 Q HN 0.349 nan 8.270 nan 0.000 0.433 56 A N 0.971 123.745 122.820 -0.077 0.000 1.902 56 A HA -0.209 4.111 4.320 0.001 0.000 0.217 56 A C 1.828 179.455 177.584 0.072 0.000 1.181 56 A CA 1.223 53.322 52.037 0.103 0.000 0.623 56 A CB -1.385 17.809 19.000 0.323 0.000 0.818 56 A HN 0.821 nan 8.150 nan 0.000 0.443 57 W N 0.631 121.814 121.300 -0.195 0.000 2.381 57 W HA -0.137 4.523 4.660 0.000 0.000 0.301 57 W C 2.228 178.524 176.519 -0.371 0.000 1.205 57 W CA 1.619 58.632 57.345 -0.554 0.000 1.285 57 W CB -0.141 29.133 29.460 -0.311 0.000 1.133 57 W HN 0.424 nan 8.180 nan 0.000 0.521 58 A N 0.827 123.401 122.820 -0.409 0.000 1.902 58 A HA -0.232 4.089 4.320 0.001 0.000 0.217 58 A C 1.826 179.184 177.584 -0.377 0.000 1.181 58 A CA 1.841 53.593 52.037 -0.474 0.000 0.623 58 A CB -0.940 17.639 19.000 -0.702 0.000 0.818 58 A HN 0.448 nan 8.150 nan 0.000 0.443 59 E N -0.308 119.714 120.200 -0.296 0.000 2.106 59 E HA -0.088 4.262 4.350 0.001 0.000 0.192 59 E C 2.307 178.761 176.600 -0.243 0.000 0.984 59 E CA 0.839 57.129 56.400 -0.182 0.000 0.806 59 E CB -0.266 29.370 29.700 -0.107 0.000 0.750 59 E HN 0.613 nan 8.360 nan 0.000 0.458 60 A N 1.334 123.956 122.820 -0.330 0.000 1.933 60 A HA -0.149 4.171 4.320 0.001 0.000 0.218 60 A C 2.361 179.624 177.584 -0.534 0.000 1.175 60 A CA 1.916 53.723 52.037 -0.384 0.000 0.628 60 A CB -0.770 17.931 19.000 -0.497 0.000 0.814 60 A HN 0.356 nan 8.150 nan 0.000 0.444 61 T N -4.033 110.062 114.554 -0.764 0.000 3.169 61 T HA 0.396 4.746 4.350 0.001 0.000 0.250 61 T C 1.292 175.770 174.700 -0.370 0.000 1.111 61 T CA 0.968 62.664 62.100 -0.673 0.000 1.010 61 T CB -0.179 68.147 68.868 -0.904 0.000 0.984 61 T HN 1.674 nan 8.240 nan 0.000 0.537 62 G N 0.790 109.412 108.800 -0.296 0.000 2.168 62 G HA2 -0.204 3.756 3.960 0.001 0.000 0.257 62 G HA3 -0.204 3.756 3.960 0.001 0.000 0.257 62 G C 0.941 175.764 174.900 -0.129 0.000 0.997 62 G CA 0.052 45.044 45.100 -0.180 0.000 0.708 62 G HN 1.048 nan 8.290 nan 0.000 0.520 63 A N -1.243 121.494 122.820 -0.138 0.000 2.072 63 A HA 0.502 4.823 4.320 0.001 0.000 0.216 63 A C 0.746 178.390 177.584 0.100 0.000 1.156 63 A CA 1.531 53.549 52.037 -0.032 0.000 0.701 63 A CB 0.193 19.166 19.000 -0.045 0.000 0.816 63 A HN 1.388 nan 8.150 nan 0.000 0.458 64 Y N -0.019 120.215 120.300 -0.109 0.000 2.349 64 Y HA 0.510 5.061 4.550 0.001 0.000 0.324 64 Y C -1.194 174.663 175.900 -0.072 0.000 1.005 64 Y CA -1.467 56.606 58.100 -0.046 0.000 1.240 64 Y CB 1.503 39.913 38.460 -0.085 0.000 1.117 64 Y HN -0.131 nan 8.280 nan 0.000 0.463 65 V N 9.108 128.739 119.914 -0.472 0.000 2.328 65 V HA 0.383 4.503 4.120 0.001 0.000 0.278 65 V C -2.199 173.497 176.094 -0.663 0.000 1.021 65 V CA -2.201 59.823 62.300 -0.460 0.000 0.838 65 V CB 1.089 32.773 31.823 -0.231 0.000 0.999 65 V HN 0.689 nan 8.190 nan 0.000 0.447 66 P HA 0.206 nan 4.420 nan 0.000 0.265 66 P C 1.109 178.273 177.300 -0.226 0.000 1.187 66 P CA 1.645 64.468 63.100 -0.462 0.000 0.766 66 P CB 0.720 32.291 31.700 -0.214 0.000 0.820 67 G N 2.910 111.638 108.800 -0.121 0.000 2.527 67 G HA2 -0.341 3.620 3.960 0.001 0.000 0.218 67 G HA3 -0.341 3.620 3.960 0.001 0.000 0.218 67 G C 1.373 176.240 174.900 -0.056 0.000 1.177 67 G CA 0.439 45.501 45.100 -0.063 0.000 0.695 67 G HN 0.628 nan 8.290 nan 0.000 0.517 68 R N 1.470 121.912 120.500 -0.096 0.000 2.100 68 R HA 0.134 4.475 4.340 0.001 0.000 0.220 68 R C 0.015 176.306 176.300 -0.015 0.000 1.091 68 R CA 1.476 57.540 56.100 -0.060 0.000 0.986 68 R CB -0.055 30.198 30.300 -0.078 0.000 0.888 68 R HN 0.475 nan 8.270 nan 0.000 0.444 69 D N 1.182 121.582 120.400 0.000 0.000 2.350 69 D HA 0.131 4.771 4.640 0.001 0.000 0.238 69 D C -0.927 175.518 176.300 0.242 0.000 0.989 69 D CA -0.636 53.450 54.000 0.143 0.000 0.921 69 D CB 1.828 42.800 40.800 0.286 0.000 1.297 69 D HN 0.188 nan 8.370 nan 0.000 0.490 70 K N 0.328 120.845 120.400 0.195 0.000 2.249 70 K HA 0.381 4.702 4.320 0.001 0.000 0.280 70 K C -2.405 174.293 176.600 0.164 0.000 1.033 70 K CA -1.392 54.979 56.287 0.140 0.000 0.946 70 K CB 0.322 32.844 32.500 0.037 0.000 1.005 70 K HN 0.096 nan 8.250 nan 0.000 0.469 71 P HA -0.065 nan 4.420 nan 0.000 0.266 71 P C -1.003 175.988 177.300 -0.514 0.000 1.195 71 P CA 0.264 63.264 63.100 -0.166 0.000 0.768 71 P CB 0.597 32.253 31.700 -0.074 0.000 0.838 72 D N 3.733 123.485 120.400 -1.079 0.000 2.363 72 D HA 0.110 4.751 4.640 0.001 0.000 0.258 72 D C 1.130 176.445 176.300 -1.643 0.000 1.259 72 D CA -0.385 53.016 54.000 -0.997 0.000 0.921 72 D CB 0.503 40.951 40.800 -0.586 0.000 1.201 72 D HN 0.148 nan 8.370 nan 0.000 0.524 73 L N 2.031 122.463 121.223 -1.318 0.000 2.083 73 L HA -0.045 4.296 4.340 0.001 0.000 0.209 73 L C -0.675 175.865 176.870 -0.550 0.000 1.083 73 L CA 1.144 55.320 54.840 -1.107 0.000 0.752 73 L CB -1.542 39.751 42.059 -1.276 0.000 0.899 73 L HN 0.276 nan 8.230 nan 0.000 0.433 74 P HA -0.104 nan 4.420 nan 0.000 0.216 74 P C 1.657 178.887 177.300 -0.117 0.000 1.153 74 P CA 1.336 64.333 63.100 -0.172 0.000 0.848 74 P CB -0.024 31.585 31.700 -0.152 0.000 0.787 75 T N -1.711 112.734 114.554 -0.182 0.000 2.821 75 T HA -0.128 4.223 4.350 0.001 0.000 0.267 75 T C 1.279 176.063 174.700 0.140 0.000 1.046 75 T CA 0.961 63.039 62.100 -0.037 0.000 1.139 75 T CB -0.700 68.140 68.868 -0.046 0.000 0.871 75 T HN 0.083 nan 8.240 nan 0.000 0.454 76 W N 2.047 123.340 121.300 -0.013 0.000 2.355 76 W HA 0.081 4.741 4.660 0.001 0.000 0.309 76 W C 2.373 178.904 176.519 0.020 0.000 1.206 76 W CA 0.309 57.696 57.345 0.070 0.000 1.284 76 W CB -1.064 28.459 29.460 0.104 0.000 1.145 76 W HN 0.237 nan 8.180 nan 0.000 0.502 77 K N 0.778 121.162 120.400 -0.027 0.000 2.057 77 K HA -0.182 4.138 4.320 0.001 0.000 0.206 77 K C 2.264 178.715 176.600 -0.249 0.000 1.050 77 K CA 1.433 57.222 56.287 -0.830 0.000 0.935 77 K CB -0.214 31.676 32.500 -1.017 0.000 0.715 77 K HN -0.036 nan 8.250 nan 0.000 0.439 78 R N 0.552 121.026 120.500 -0.044 0.000 2.081 78 R HA -0.136 4.204 4.340 0.001 0.000 0.235 78 R C 1.790 178.160 176.300 0.116 0.000 1.131 78 R CA 2.019 58.150 56.100 0.051 0.000 0.960 78 R CB -0.146 30.184 30.300 0.050 0.000 0.856 78 R HN 0.197 nan 8.270 nan 0.000 0.436 79 N N -0.205 118.601 118.700 0.177 0.000 2.142 79 N HA -0.152 4.588 4.740 0.001 0.000 0.186 79 N C 1.305 176.962 175.510 0.245 0.000 1.023 79 N CA 1.228 54.416 53.050 0.231 0.000 0.852 79 N CB -0.360 38.318 38.487 0.318 0.000 0.998 79 N HN 0.176 nan 8.380 nan 0.000 0.424 80 F N 1.760 121.785 119.950 0.125 0.000 2.134 80 F HA -0.067 4.460 4.527 0.001 0.000 0.299 80 F C 2.460 178.310 175.800 0.083 0.000 1.097 80 F CA 1.270 59.314 58.000 0.074 0.000 1.264 80 F CB -0.102 39.040 39.000 0.236 0.000 1.001 80 F HN -0.069 nan 8.300 nan 0.000 0.479 81 R N -0.189 120.459 120.500 0.246 0.000 2.075 81 R HA -0.120 4.221 4.340 0.001 0.000 0.232 81 R C 2.214 178.558 176.300 0.074 0.000 1.126 81 R CA 1.842 58.092 56.100 0.250 0.000 0.963 81 R CB -0.561 29.974 30.300 0.392 0.000 0.858 81 R HN 0.248 nan 8.270 nan 0.000 0.435 82 S N 0.671 116.411 115.700 0.067 0.000 2.382 82 S HA -0.104 4.366 4.470 0.001 0.000 0.228 82 S C 2.011 176.599 174.600 -0.019 0.000 1.027 82 S CA 1.068 59.289 58.200 0.035 0.000 0.991 82 S CB -0.196 63.037 63.200 0.055 0.000 0.823 82 S HN 0.574 nan 8.310 nan 0.000 0.469 83 A N 1.576 124.354 122.820 -0.070 0.000 1.902 83 A HA -0.018 4.303 4.320 0.001 0.000 0.217 83 A C 2.097 179.566 177.584 -0.193 0.000 1.181 83 A CA 1.181 53.140 52.037 -0.131 0.000 0.623 83 A CB -0.731 18.131 19.000 -0.230 0.000 0.818 83 A HN 0.459 nan 8.150 nan 0.000 0.443 84 L N -0.300 120.750 121.223 -0.289 0.000 2.141 84 L HA -0.175 4.165 4.340 0.001 0.000 0.209 84 L C 2.146 178.968 176.870 -0.079 0.000 1.094 84 L CA 0.910 55.602 54.840 -0.247 0.000 0.763 84 L CB -0.624 41.203 42.059 -0.388 0.000 0.908 84 L HN 0.363 nan 8.230 nan 0.000 0.437 85 N N 0.289 118.971 118.700 -0.031 0.000 2.120 85 N HA -0.214 4.526 4.740 0.001 0.000 0.188 85 N C 1.843 177.347 175.510 -0.010 0.000 1.024 85 N CA 1.139 54.189 53.050 0.000 0.000 0.852 85 N CB -0.334 38.159 38.487 0.011 0.000 1.003 85 N HN 0.293 nan 8.380 nan 0.000 0.424 86 R N 1.095 121.587 120.500 -0.015 0.000 2.096 86 R HA -0.034 4.307 4.340 0.001 0.000 0.235 86 R C -0.187 176.111 176.300 -0.004 0.000 1.127 86 R CA 0.763 56.859 56.100 -0.005 0.000 0.968 86 R CB 0.108 30.408 30.300 0.000 0.000 0.861 86 R HN -0.048 nan 8.270 nan 0.000 0.440 87 K N 2.852 123.243 120.400 -0.015 0.000 2.473 87 K HA -0.071 4.250 4.320 0.001 0.000 0.277 87 K C -0.368 176.237 176.600 0.010 0.000 1.052 87 K CA 0.829 57.114 56.287 -0.002 0.000 1.114 87 K CB 0.261 32.747 32.500 -0.023 0.000 0.869 87 K HN 0.259 nan 8.250 nan 0.000 0.481 88 E N 0.454 120.673 120.200 0.031 0.000 2.266 88 E HA 0.316 4.667 4.350 0.001 0.000 0.277 88 E C 1.028 177.670 176.600 0.070 0.000 1.018 88 E CA -0.143 56.279 56.400 0.038 0.000 0.840 88 E CB 1.368 31.091 29.700 0.038 0.000 1.082 88 E HN 0.739 nan 8.360 nan 0.000 0.395 89 G N 1.583 110.426 108.800 0.071 0.000 2.176 89 G HA2 -0.245 3.716 3.960 0.001 0.000 0.232 89 G HA3 -0.245 3.716 3.960 0.001 0.000 0.232 89 G C -0.324 174.653 174.900 0.127 0.000 0.986 89 G CA 0.260 45.440 45.100 0.133 0.000 0.643 89 G HN 0.362 nan 8.290 nan 0.000 0.522 90 L N 0.665 121.886 121.223 -0.004 0.000 2.436 90 L HA 0.991 5.331 4.340 0.001 0.000 0.268 90 L C -0.572 176.245 176.870 -0.088 0.000 0.974 90 L CA -1.231 53.508 54.840 -0.169 0.000 0.826 90 L CB 1.647 43.555 42.059 -0.251 0.000 1.291 90 L HN 0.461 nan 8.230 nan 0.000 0.406 91 R N 3.537 123.971 120.500 -0.110 0.000 2.626 91 R HA 0.640 4.981 4.340 0.001 0.000 0.274 91 R C -1.432 174.737 176.300 -0.218 0.000 1.031 91 R CA -0.914 55.119 56.100 -0.111 0.000 0.898 91 R CB 1.010 31.253 30.300 -0.096 0.000 1.222 91 R HN 0.547 nan 8.270 nan 0.000 0.455 92 L N 2.018 123.035 121.223 -0.343 0.000 2.477 92 L HA 0.443 4.783 4.340 0.001 0.000 0.272 92 L C 0.474 177.093 176.870 -0.418 0.000 1.157 92 L CA 0.783 55.224 54.840 -0.664 0.000 0.889 92 L CB 0.804 42.440 42.059 -0.705 0.000 1.158 92 L HN 0.963 nan 8.230 nan 0.000 0.473 93 A N 4.316 126.898 122.820 -0.396 0.000 1.942 93 A HA 0.273 4.593 4.320 0.001 0.000 0.209 93 A C 0.586 178.024 177.584 -0.243 0.000 1.214 93 A CA 0.391 52.277 52.037 -0.253 0.000 0.686 93 A CB -0.055 18.835 19.000 -0.184 0.000 0.871 93 A HN 0.753 nan 8.150 nan 0.000 0.460 94 E N -0.551 119.473 120.200 -0.292 0.000 2.340 94 E HA 0.367 4.717 4.350 0.001 0.000 0.273 94 E C -1.976 174.411 176.600 -0.354 0.000 0.891 94 E CA -0.649 55.593 56.400 -0.264 0.000 0.757 94 E CB 1.927 31.512 29.700 -0.193 0.000 1.231 94 E HN 0.120 nan 8.360 nan 0.000 0.439 95 D N 1.939 122.146 120.400 -0.322 0.000 2.460 95 D HA 0.137 4.777 4.640 0.001 0.000 0.268 95 D C -0.417 175.696 176.300 -0.310 0.000 1.153 95 D CA -0.352 53.430 54.000 -0.363 0.000 0.929 95 D CB 0.331 40.942 40.800 -0.315 0.000 1.015 95 D HN 0.166 nan 8.370 nan 0.000 0.502 96 R N 1.427 121.692 120.500 -0.391 0.000 2.978 96 R HA 0.112 4.452 4.340 0.001 0.000 0.298 96 R C 1.035 177.201 176.300 -0.223 0.000 1.296 96 R CA -0.000 55.893 56.100 -0.345 0.000 1.181 96 R CB -0.051 29.874 30.300 -0.624 0.000 1.348 96 R HN 0.294 nan 8.270 nan 0.000 0.585 97 S N -0.006 115.592 115.700 -0.169 0.000 2.503 97 S HA -0.034 4.436 4.470 0.001 0.000 0.217 97 S C 1.398 176.016 174.600 0.029 0.000 0.999 97 S CA -0.057 58.133 58.200 -0.018 0.000 0.914 97 S CB 0.195 63.378 63.200 -0.030 0.000 0.782 97 S HN 0.149 nan 8.310 nan 0.000 0.520 98 K N 1.658 122.042 120.400 -0.027 0.000 2.469 98 K HA 0.235 4.556 4.320 0.001 0.000 0.201 98 K C -0.605 175.993 176.600 -0.004 0.000 1.028 98 K CA -0.150 56.132 56.287 -0.009 0.000 1.170 98 K CB -0.561 31.916 32.500 -0.037 0.000 0.874 98 K HN 0.183 nan 8.250 nan 0.000 0.507 99 D N 2.904 123.306 120.400 0.004 0.000 2.348 99 D HA 0.116 4.757 4.640 0.001 0.000 0.253 99 D C -1.618 174.675 176.300 -0.010 0.000 1.161 99 D CA -1.894 52.106 54.000 0.000 0.000 0.876 99 D CB 1.825 42.645 40.800 0.034 0.000 1.160 99 D HN -0.075 nan 8.370 nan 0.000 0.459 100 P HA -0.182 nan 4.420 nan 0.000 0.214 100 P C 1.127 178.307 177.300 -0.201 0.000 1.169 100 P CA 1.473 64.439 63.100 -0.222 0.000 0.908 100 P CB 0.265 31.695 31.700 -0.451 0.000 0.791 101 H N -1.463 117.645 119.070 0.063 0.000 2.268 101 H HA 0.065 4.622 4.556 0.001 0.000 0.313 101 H C 0.456 175.828 175.328 0.074 0.000 1.056 101 H CA 1.224 57.308 56.048 0.060 0.000 1.369 101 H CB -0.918 28.873 29.762 0.049 0.000 1.422 101 H HN 0.156 nan 8.280 nan 0.000 0.520 102 D N 2.612 123.148 120.400 0.227 0.000 2.462 102 D HA 0.187 4.827 4.640 0.001 0.000 0.249 102 D C -2.681 173.782 176.300 0.270 0.000 1.117 102 D CA -2.129 51.982 54.000 0.184 0.000 0.900 102 D CB 1.335 42.209 40.800 0.123 0.000 1.039 102 D HN 0.047 nan 8.370 nan 0.000 0.516 103 P HA 0.258 nan 4.420 nan 0.000 0.290 103 P C -0.859 176.672 177.300 0.386 0.000 1.276 103 P CA -0.096 63.159 63.100 0.258 0.000 0.808 103 P CB 1.171 32.979 31.700 0.180 0.000 0.966 104 H N -0.066 119.094 119.070 0.151 0.000 2.876 104 H HA 0.484 5.041 4.556 0.001 0.000 0.284 104 H C -1.594 173.779 175.328 0.075 0.000 1.445 104 H CA -0.900 55.274 56.048 0.210 0.000 1.141 104 H CB 0.649 30.506 29.762 0.159 0.000 1.816 104 H HN 0.280 nan 8.280 nan 0.000 0.511 105 K N 0.718 121.135 120.400 0.029 0.000 2.385 105 K HA 0.624 4.944 4.320 0.001 0.000 0.248 105 K C -0.651 175.928 176.600 -0.034 0.000 0.955 105 K CA -0.844 55.288 56.287 -0.259 0.000 0.816 105 K CB 2.737 34.909 32.500 -0.546 0.000 1.250 105 K HN 0.378 nan 8.250 nan 0.000 0.434 106 I N 2.868 123.311 120.570 -0.213 0.000 2.362 106 I HA 0.284 4.455 4.170 0.001 0.000 0.289 106 I C -0.871 175.023 176.117 -0.370 0.000 0.994 106 I CA -0.736 60.482 61.300 -0.136 0.000 1.158 106 I CB 0.651 38.602 38.000 -0.081 0.000 1.315 106 I HN 0.452 nan 8.210 nan 0.000 0.451 107 Y N 4.390 124.317 120.300 -0.621 0.000 2.480 107 Y HA 0.594 5.144 4.550 0.001 0.000 0.323 107 Y C 0.280 175.785 175.900 -0.659 0.000 1.267 107 Y CA -0.588 57.064 58.100 -0.747 0.000 1.336 107 Y CB 1.163 38.943 38.460 -1.135 0.000 1.361 107 Y HN 0.470 nan 8.280 nan 0.000 0.518 108 E N -0.040 119.966 120.200 -0.322 0.000 2.390 108 E HA 0.379 4.729 4.350 0.001 0.000 0.280 108 E C -2.150 174.376 176.600 -0.124 0.000 0.992 108 E CA -0.659 55.660 56.400 -0.134 0.000 0.790 108 E CB 1.194 30.857 29.700 -0.062 0.000 1.248 108 E HN 0.409 nan 8.360 nan 0.000 0.447 109 F N 2.488 122.502 119.950 0.105 0.000 2.361 109 F HA 0.246 4.773 4.527 0.001 0.000 0.364 109 F C 0.309 176.151 175.800 0.071 0.000 1.120 109 F CA -0.575 57.496 58.000 0.118 0.000 1.102 109 F CB 1.592 40.694 39.000 0.170 0.000 1.183 109 F HN 0.208 nan 8.300 nan 0.000 0.476 110 V N 5.537 125.568 119.914 0.194 0.000 2.508 110 V HA 0.298 4.419 4.120 0.001 0.000 0.281 110 V C 0.261 176.442 176.094 0.144 0.000 1.041 110 V CA -0.689 61.686 62.300 0.124 0.000 1.016 110 V CB 0.162 32.026 31.823 0.068 0.000 0.984 110 V HN 0.667 nan 8.190 nan 0.000 0.478 111 N N 0.000 118.763 118.700 0.105 0.000 1.763 111 N HA 0.000 4.740 4.740 0.001 0.000 0.220 111 N CA 0.000 53.099 53.050 0.082 0.000 0.885 111 N CB 0.000 38.519 38.487 0.053 0.000 1.341 111 N HN 0.000 nan 8.380 nan 0.000 0.667