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 2qkl_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFTNATFSQV LDDLSARFIL NLPAEEQSSV ERLCFQIEQA HWFYEDFIRA DATA SEQUENCE QNDQLPSLGL RVFSAKLFAH CPLLWKWSKV HEEAFDDFLR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.498 174.600 -0.170 0.000 1.055 2 S CA 0.000 58.094 58.200 -0.176 0.000 1.107 2 S CB 0.000 63.003 63.200 -0.329 0.000 0.593 3 F N 3.423 123.387 119.950 0.023 0.000 2.407 3 F HA 0.218 4.745 4.527 -0.001 0.000 0.299 3 F C 1.321 177.139 175.800 0.031 0.000 1.097 3 F CA 1.082 59.105 58.000 0.038 0.000 1.422 3 F CB -0.783 38.245 39.000 0.047 0.000 1.067 3 F HN 0.093 nan 8.300 nan 0.000 0.539 4 T N 1.463 116.117 114.554 0.167 0.000 2.902 4 T HA 0.020 4.370 4.350 -0.000 0.000 0.301 4 T C 0.679 175.425 174.700 0.077 0.000 1.012 4 T CA 0.397 62.556 62.100 0.098 0.000 1.151 4 T CB -0.066 68.837 68.868 0.057 0.000 0.946 4 T HN 0.439 nan 8.240 nan 0.000 0.542 5 N N -0.967 117.779 118.700 0.076 0.000 2.936 5 N HA -0.205 4.535 4.740 -0.000 0.000 0.236 5 N C 0.156 175.713 175.510 0.079 0.000 0.930 5 N CA 0.440 53.529 53.050 0.064 0.000 0.966 5 N CB -0.992 37.519 38.487 0.040 0.000 1.090 5 N HN 0.843 nan 8.380 nan 0.000 0.592 6 A N 1.324 124.210 122.820 0.110 0.000 2.440 6 A HA 0.449 4.769 4.320 -0.000 0.000 0.251 6 A C 1.018 178.695 177.584 0.154 0.000 1.089 6 A CA 0.403 52.518 52.037 0.130 0.000 0.779 6 A CB 0.280 19.394 19.000 0.190 0.000 1.022 6 A HN 0.314 nan 8.150 nan 0.000 0.492 7 T N -0.220 114.416 114.554 0.137 0.000 2.860 7 T HA 0.227 4.577 4.350 -0.000 0.000 0.299 7 T C 0.831 175.657 174.700 0.210 0.000 1.045 7 T CA 0.069 62.267 62.100 0.163 0.000 1.071 7 T CB 0.172 69.121 68.868 0.135 0.000 0.985 7 T HN 0.557 nan 8.240 nan 0.000 0.537 8 F N 1.259 121.257 119.950 0.080 0.000 2.154 8 F HA -0.105 4.421 4.527 -0.001 0.000 0.301 8 F C 2.767 178.563 175.800 -0.007 0.000 1.087 8 F CA 1.951 59.989 58.000 0.064 0.000 1.274 8 F CB -0.848 38.184 39.000 0.053 0.000 1.009 8 F HN 0.705 nan 8.300 nan 0.000 0.485 9 S N -0.440 115.276 115.700 0.027 0.000 2.356 9 S HA -0.252 4.218 4.470 -0.000 0.000 0.223 9 S C 2.030 176.584 174.600 -0.077 0.000 1.032 9 S CA 1.665 59.840 58.200 -0.043 0.000 1.005 9 S CB -0.366 62.936 63.200 0.170 0.000 0.867 9 S HN 0.627 nan 8.310 nan 0.000 0.449 10 Q N -0.140 119.674 119.800 0.022 0.000 2.224 10 Q HA -0.025 4.315 4.340 -0.000 0.000 0.203 10 Q C 2.181 178.214 176.000 0.055 0.000 0.970 10 Q CA 1.318 57.150 55.803 0.049 0.000 0.865 10 Q CB -0.091 28.696 28.738 0.081 0.000 0.922 10 Q HN 0.449 nan 8.270 nan 0.000 0.445 11 V N 0.714 120.644 119.914 0.026 0.000 2.358 11 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 11 V C 2.058 178.079 176.094 -0.123 0.000 1.047 11 V CA 1.424 63.758 62.300 0.057 0.000 1.035 11 V CB -0.350 31.521 31.823 0.082 0.000 0.658 11 V HN 0.371 nan 8.190 nan 0.000 0.452 12 L N -0.436 120.526 121.223 -0.434 0.000 2.093 12 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 12 L C 2.362 179.025 176.870 -0.346 0.000 1.085 12 L CA 1.284 55.765 54.840 -0.599 0.000 0.755 12 L CB -0.729 40.625 42.059 -1.175 0.000 0.904 12 L HN 0.337 nan 8.230 nan 0.000 0.435 13 D N 0.142 120.424 120.400 -0.196 0.000 2.087 13 D HA -0.251 4.389 4.640 -0.000 0.000 0.192 13 D C 1.817 178.114 176.300 -0.006 0.000 0.993 13 D CA 1.486 55.490 54.000 0.006 0.000 0.828 13 D CB -0.327 40.515 40.800 0.069 0.000 0.968 13 D HN 0.308 nan 8.370 nan 0.000 0.448 14 D N 0.441 120.861 120.400 0.033 0.000 2.126 14 D HA -0.172 4.468 4.640 -0.000 0.000 0.190 14 D C 2.338 178.659 176.300 0.034 0.000 1.001 14 D CA 0.867 54.913 54.000 0.078 0.000 0.841 14 D CB -0.106 40.863 40.800 0.283 0.000 0.949 14 D HN 0.177 nan 8.370 nan 0.000 0.446 15 L N 0.459 121.712 121.223 0.050 0.000 2.093 15 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 15 L C 2.890 179.813 176.870 0.088 0.000 1.085 15 L CA 0.727 55.639 54.840 0.120 0.000 0.755 15 L CB -0.329 41.808 42.059 0.130 0.000 0.904 15 L HN -0.009 nan 8.230 nan 0.000 0.435 16 S N 0.146 115.832 115.700 -0.024 0.000 2.356 16 S HA -0.189 4.281 4.470 -0.000 0.000 0.223 16 S C 2.188 176.756 174.600 -0.053 0.000 1.032 16 S CA 1.357 59.530 58.200 -0.045 0.000 1.005 16 S CB -0.336 62.839 63.200 -0.041 0.000 0.867 16 S HN 0.509 nan 8.310 nan 0.000 0.449 17 A N 1.311 124.082 122.820 -0.081 0.000 1.969 17 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 17 A C 2.072 179.554 177.584 -0.171 0.000 1.169 17 A CA 1.275 53.233 52.037 -0.131 0.000 0.635 17 A CB -0.411 18.515 19.000 -0.123 0.000 0.810 17 A HN 0.413 nan 8.150 nan 0.000 0.445 18 R N -2.448 117.922 120.500 -0.216 0.000 2.153 18 R HA 0.045 4.385 4.340 -0.000 0.000 0.218 18 R C 0.842 176.749 176.300 -0.655 0.000 1.072 18 R CA 1.341 57.153 56.100 -0.479 0.000 0.990 18 R CB -0.051 29.849 30.300 -0.666 0.000 0.889 18 R HN 0.512 nan 8.270 nan 0.000 0.452 19 F N -1.741 118.133 119.950 -0.126 0.000 2.729 19 F HA 0.216 4.742 4.527 -0.001 0.000 0.304 19 F C 1.548 177.315 175.800 -0.055 0.000 1.008 19 F CA -0.297 57.650 58.000 -0.089 0.000 1.188 19 F CB 0.462 39.410 39.000 -0.088 0.000 0.980 19 F HN -0.122 nan 8.300 nan 0.000 0.627 20 I N -0.642 119.985 120.570 0.095 0.000 3.443 20 I HA 0.051 4.221 4.170 -0.000 0.000 0.277 20 I C 2.141 178.279 176.117 0.035 0.000 1.169 20 I CA 0.596 61.931 61.300 0.057 0.000 1.419 20 I CB -1.006 36.988 38.000 -0.011 0.000 1.331 20 I HN 0.036 nan 8.210 nan 0.000 0.458 21 L N 1.145 122.348 121.223 -0.034 0.000 2.083 21 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 21 L C 0.292 177.074 176.870 -0.148 0.000 1.083 21 L CA 1.639 56.400 54.840 -0.132 0.000 0.752 21 L CB -0.682 41.198 42.059 -0.298 0.000 0.899 21 L HN 0.372 nan 8.230 nan 0.000 0.433 22 N N -0.333 118.305 118.700 -0.104 0.000 2.635 22 N HA 0.271 5.011 4.740 -0.000 0.000 0.307 22 N C -0.559 174.931 175.510 -0.034 0.000 1.433 22 N CA -0.142 52.850 53.050 -0.097 0.000 0.973 22 N CB 0.508 38.922 38.487 -0.121 0.000 1.304 22 N HN 0.112 nan 8.380 nan 0.000 0.507 23 L N 1.471 122.699 121.223 0.009 0.000 2.380 23 L HA 0.386 4.726 4.340 -0.000 0.000 0.273 23 L C -1.685 175.207 176.870 0.036 0.000 1.138 23 L CA -1.772 53.094 54.840 0.044 0.000 0.832 23 L CB 0.297 42.405 42.059 0.082 0.000 1.124 23 L HN 0.052 nan 8.230 nan 0.000 0.454 24 P HA 0.028 nan 4.420 nan 0.000 0.271 24 P C 0.271 177.595 177.300 0.040 0.000 1.218 24 P CA -0.271 62.848 63.100 0.031 0.000 0.780 24 P CB 0.940 32.658 31.700 0.031 0.000 0.901 25 A N 2.981 125.821 122.820 0.034 0.000 1.997 25 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 25 A C 1.801 179.410 177.584 0.040 0.000 1.172 25 A CA 2.014 54.074 52.037 0.039 0.000 0.645 25 A CB -1.059 17.960 19.000 0.031 0.000 0.813 25 A HN 0.603 nan 8.150 nan 0.000 0.454 26 E N 0.028 120.250 120.200 0.037 0.000 2.274 26 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 26 E C 1.415 178.040 176.600 0.042 0.000 0.996 26 E CA 1.175 57.596 56.400 0.034 0.000 0.840 26 E CB -0.104 29.613 29.700 0.028 0.000 0.772 26 E HN 0.783 nan 8.360 nan 0.000 0.491 27 E N 0.331 120.563 120.200 0.053 0.000 2.463 27 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 27 E C -0.021 176.627 176.600 0.080 0.000 1.041 27 E CA -0.109 56.333 56.400 0.069 0.000 0.879 27 E CB 0.317 30.069 29.700 0.087 0.000 0.997 27 E HN 0.312 nan 8.360 nan 0.000 0.478 28 Q N -0.177 119.666 119.800 0.071 0.000 2.212 28 Q HA 0.249 4.589 4.340 -0.000 0.000 0.238 28 Q C 0.244 176.285 176.000 0.068 0.000 0.955 28 Q CA -0.326 55.524 55.803 0.079 0.000 0.906 28 Q CB 1.490 30.275 28.738 0.077 0.000 1.215 28 Q HN 0.009 nan 8.270 nan 0.000 0.478 29 S N -0.245 115.498 115.700 0.072 0.000 3.490 29 S HA -0.165 4.304 4.470 -0.000 0.000 0.301 29 S C -0.234 174.401 174.600 0.059 0.000 1.233 29 S CA 1.072 59.310 58.200 0.063 0.000 0.914 29 S CB -1.326 61.906 63.200 0.053 0.000 1.047 29 S HN 0.595 nan 8.310 nan 0.000 0.602 30 S N 0.151 115.890 115.700 0.065 0.000 2.596 30 S HA 0.580 5.050 4.470 -0.000 0.000 0.318 30 S C 1.113 175.735 174.600 0.037 0.000 1.097 30 S CA -0.436 57.785 58.200 0.034 0.000 1.080 30 S CB 1.383 64.602 63.200 0.031 0.000 0.991 30 S HN 0.182 nan 8.310 nan 0.000 0.471 31 V N 5.619 125.510 119.914 -0.039 0.000 2.295 31 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 31 V C 2.659 178.612 176.094 -0.234 0.000 1.049 31 V CA 2.364 64.616 62.300 -0.080 0.000 1.024 31 V CB -0.790 30.895 31.823 -0.230 0.000 0.648 31 V HN 0.982 nan 8.190 nan 0.000 0.447 32 E N 0.842 120.765 120.200 -0.462 0.000 2.077 32 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 32 E C 2.265 178.889 176.600 0.040 0.000 0.989 32 E CA 1.393 57.577 56.400 -0.360 0.000 0.800 32 E CB -0.423 29.105 29.700 -0.286 0.000 0.746 32 E HN 0.546 nan 8.360 nan 0.000 0.452 33 R N 0.266 120.810 120.500 0.074 0.000 2.081 33 R HA -0.112 4.227 4.340 -0.000 0.000 0.235 33 R C 2.564 179.040 176.300 0.292 0.000 1.131 33 R CA 1.387 57.608 56.100 0.202 0.000 0.960 33 R CB -0.492 29.896 30.300 0.147 0.000 0.856 33 R HN 0.197 nan 8.270 nan 0.000 0.436 34 L N 0.544 121.921 121.223 0.257 0.000 2.046 34 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 34 L C 2.274 179.395 176.870 0.418 0.000 1.077 34 L CA 1.550 56.581 54.840 0.319 0.000 0.747 34 L CB -0.748 41.524 42.059 0.354 0.000 0.896 34 L HN 0.222 nan 8.230 nan 0.000 0.432 35 C N -0.811 118.771 119.300 0.471 0.000 2.432 35 C HA -0.197 4.262 4.460 -0.000 0.000 0.277 35 C C 2.745 177.968 174.990 0.389 0.000 1.249 35 C CA 0.845 60.166 59.018 0.506 0.000 1.725 35 C CB -1.294 26.701 27.740 0.426 0.000 2.028 35 C HN 0.706 nan 8.230 nan 0.000 0.477 36 F N 1.614 121.694 119.950 0.215 0.000 2.091 36 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 36 F C 2.405 178.300 175.800 0.157 0.000 1.103 36 F CA 2.088 60.186 58.000 0.163 0.000 1.228 36 F CB -0.617 38.460 39.000 0.128 0.000 0.984 36 F HN 0.258 nan 8.300 nan 0.000 0.477 37 Q N 0.317 120.127 119.800 0.017 0.000 2.119 37 Q HA -0.132 4.207 4.340 -0.000 0.000 0.201 37 Q C 2.500 178.450 176.000 -0.084 0.000 0.972 37 Q CA 1.344 57.101 55.803 -0.077 0.000 0.847 37 Q CB -0.498 28.317 28.738 0.129 0.000 0.903 37 Q HN 0.465 nan 8.270 nan 0.000 0.433 38 I N 1.043 121.653 120.570 0.067 0.000 2.252 38 I HA -0.201 3.968 4.170 -0.000 0.000 0.245 38 I C 2.361 178.552 176.117 0.123 0.000 1.102 38 I CA 1.067 62.444 61.300 0.130 0.000 1.385 38 I CB -0.903 37.253 38.000 0.259 0.000 1.064 38 I HN 0.300 nan 8.210 nan 0.000 0.414 39 E N 1.012 121.259 120.200 0.079 0.000 2.058 39 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 39 E C 2.042 178.604 176.600 -0.064 0.000 0.997 39 E CA 1.319 57.751 56.400 0.053 0.000 0.801 39 E CB 0.066 29.819 29.700 0.088 0.000 0.746 39 E HN 0.452 nan 8.360 nan 0.000 0.450 40 Q N -0.279 119.351 119.800 -0.284 0.000 2.170 40 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 40 Q C 2.001 177.650 176.000 -0.584 0.000 0.976 40 Q CA 1.270 56.869 55.803 -0.341 0.000 0.858 40 Q CB -0.316 28.120 28.738 -0.503 0.000 0.907 40 Q HN 0.331 nan 8.270 nan 0.000 0.433 41 A N -0.031 122.304 122.820 -0.808 0.000 1.929 41 A HA -0.187 4.132 4.320 -0.000 0.000 0.216 41 A C 1.905 179.303 177.584 -0.310 0.000 1.176 41 A CA 1.613 53.176 52.037 -0.790 0.000 0.628 41 A CB -0.624 18.214 19.000 -0.270 0.000 0.816 41 A HN 0.376 nan 8.150 nan 0.000 0.444 42 H N -1.676 117.069 119.070 -0.543 0.000 2.321 42 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 42 H C 1.744 176.858 175.328 -0.357 0.000 1.087 42 H CA 2.078 57.555 56.048 -0.952 0.000 1.319 42 H CB -0.533 28.787 29.762 -0.737 0.000 1.379 42 H HN 0.689 nan 8.280 nan 0.000 0.501 43 W N 0.212 121.296 121.300 -0.359 0.000 2.355 43 W HA -0.237 4.423 4.660 -0.000 0.000 0.309 43 W C 1.957 178.340 176.519 -0.226 0.000 1.206 43 W CA 1.819 58.981 57.345 -0.305 0.000 1.284 43 W CB -1.184 28.164 29.460 -0.187 0.000 1.145 43 W HN 0.177 nan 8.180 nan 0.000 0.502 44 F N 0.117 119.674 119.950 -0.655 0.000 2.120 44 F HA -0.283 4.244 4.527 -0.000 0.000 0.300 44 F C 2.535 178.081 175.800 -0.424 0.000 1.095 44 F CA 2.526 60.148 58.000 -0.630 0.000 1.249 44 F CB -1.140 37.795 39.000 -0.108 0.000 0.995 44 F HN 0.089 nan 8.300 nan 0.000 0.480 45 Y N 1.224 121.394 120.300 -0.216 0.000 2.089 45 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 45 Y C 2.433 178.121 175.900 -0.352 0.000 1.139 45 Y CA 2.205 60.167 58.100 -0.230 0.000 1.123 45 Y CB -0.614 37.733 38.460 -0.187 0.000 0.980 45 Y HN 0.032 nan 8.280 nan 0.000 0.493 46 E N -0.205 119.692 120.200 -0.505 0.000 2.106 46 E HA -0.189 4.160 4.350 -0.000 0.000 0.192 46 E C 1.743 177.995 176.600 -0.581 0.000 0.984 46 E CA 1.484 57.558 56.400 -0.544 0.000 0.806 46 E CB -0.335 29.091 29.700 -0.456 0.000 0.750 46 E HN 0.575 nan 8.360 nan 0.000 0.458 47 D N -0.777 119.162 120.400 -0.769 0.000 2.149 47 D HA -0.063 4.577 4.640 -0.000 0.000 0.206 47 D C 1.500 177.209 176.300 -0.984 0.000 0.967 47 D CA 0.806 54.230 54.000 -0.959 0.000 0.848 47 D CB 0.047 39.969 40.800 -1.464 0.000 0.998 47 D HN 0.030 nan 8.370 nan 0.000 0.474 48 F N -0.022 119.479 119.950 -0.748 0.000 2.453 48 F HA 0.233 4.759 4.527 -0.001 0.000 0.284 48 F C 2.199 177.663 175.800 -0.560 0.000 1.065 48 F CA -0.076 57.506 58.000 -0.697 0.000 1.411 48 F CB -0.173 38.191 39.000 -1.060 0.000 1.131 48 F HN -0.071 nan 8.300 nan 0.000 0.582 49 I N 0.226 120.518 120.570 -0.464 0.000 2.333 49 I HA -0.115 4.054 4.170 -0.000 0.000 0.246 49 I C 2.194 178.099 176.117 -0.352 0.000 1.106 49 I CA 1.169 62.193 61.300 -0.461 0.000 1.411 49 I CB -1.170 36.537 38.000 -0.488 0.000 1.082 49 I HN 0.142 nan 8.210 nan 0.000 0.420 50 R N 1.082 121.293 120.500 -0.481 0.000 2.115 50 R HA -0.020 4.319 4.340 -0.000 0.000 0.230 50 R C 2.279 178.443 176.300 -0.226 0.000 1.111 50 R CA 1.238 57.115 56.100 -0.371 0.000 0.976 50 R CB -0.275 29.752 30.300 -0.456 0.000 0.870 50 R HN 0.331 nan 8.270 nan 0.000 0.445 51 A N 0.965 123.649 122.820 -0.226 0.000 2.067 51 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 51 A C 1.818 179.356 177.584 -0.077 0.000 1.158 51 A CA 1.099 53.051 52.037 -0.142 0.000 0.661 51 A CB -0.088 18.827 19.000 -0.142 0.000 0.801 51 A HN 0.337 nan 8.150 nan 0.000 0.452 52 Q N -1.582 118.181 119.800 -0.063 0.000 2.373 52 Q HA 0.071 4.411 4.340 -0.000 0.000 0.210 52 Q C -0.053 175.958 176.000 0.019 0.000 0.913 52 Q CA 0.219 56.026 55.803 0.007 0.000 0.911 52 Q CB 0.308 29.095 28.738 0.082 0.000 1.040 52 Q HN 0.504 nan 8.270 nan 0.000 0.521 53 N N 1.036 119.732 118.700 -0.006 0.000 2.576 53 N HA 0.043 4.782 4.740 -0.000 0.000 0.269 53 N C -0.723 174.775 175.510 -0.019 0.000 1.058 53 N CA -0.009 53.050 53.050 0.014 0.000 0.860 53 N CB 1.140 39.667 38.487 0.065 0.000 1.249 53 N HN -0.013 nan 8.380 nan 0.000 0.525 54 D N 1.159 121.548 120.400 -0.018 0.000 2.310 54 D HA -0.098 4.542 4.640 -0.000 0.000 0.212 54 D C 0.786 177.075 176.300 -0.018 0.000 0.965 54 D CA 0.797 54.779 54.000 -0.030 0.000 0.879 54 D CB 0.567 41.352 40.800 -0.024 0.000 0.921 54 D HN 0.585 nan 8.370 nan 0.000 0.510 55 Q N 0.167 119.969 119.800 0.003 0.000 2.451 55 Q HA 0.116 4.456 4.340 -0.000 0.000 0.206 55 Q C 0.892 176.903 176.000 0.018 0.000 0.947 55 Q CA 0.050 55.859 55.803 0.010 0.000 0.937 55 Q CB 0.556 29.308 28.738 0.022 0.000 1.025 55 Q HN 0.375 nan 8.270 nan 0.000 0.511 56 L N 3.266 124.511 121.223 0.037 0.000 2.380 56 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 56 L C -2.059 174.854 176.870 0.072 0.000 1.138 56 L CA -1.760 53.139 54.840 0.099 0.000 0.832 56 L CB 0.105 42.260 42.059 0.161 0.000 1.124 56 L HN -0.130 nan 8.230 nan 0.000 0.454 57 P HA 0.043 nan 4.420 nan 0.000 0.276 57 P C -0.540 176.878 177.300 0.196 0.000 1.230 57 P CA -0.307 62.831 63.100 0.063 0.000 0.776 57 P CB 1.069 32.741 31.700 -0.047 0.000 0.888 58 S N 2.990 118.757 115.700 0.112 0.000 2.505 58 S HA 0.385 4.854 4.470 -0.000 0.000 0.276 58 S C -0.420 174.294 174.600 0.189 0.000 1.274 58 S CA -0.383 57.897 58.200 0.134 0.000 1.053 58 S CB -0.739 62.483 63.200 0.037 0.000 0.919 58 S HN 0.233 nan 8.310 nan 0.000 0.490 59 L N 3.871 125.276 121.223 0.302 0.000 2.370 59 L HA 0.646 4.986 4.340 -0.000 0.000 0.266 59 L C 0.981 178.061 176.870 0.350 0.000 1.002 59 L CA -1.134 53.889 54.840 0.305 0.000 0.818 59 L CB 1.911 44.193 42.059 0.372 0.000 1.325 59 L HN 0.743 nan 8.230 nan 0.000 0.418 60 G N 0.268 109.204 108.800 0.226 0.000 2.616 60 G HA2 0.300 4.259 3.960 -0.000 0.000 0.268 60 G HA3 0.300 4.259 3.960 -0.000 0.000 0.268 60 G C 0.537 175.454 174.900 0.029 0.000 1.213 60 G CA -0.456 44.755 45.100 0.186 0.000 0.926 60 G HN 0.556 nan 8.290 nan 0.000 0.523 61 L N 0.249 121.429 121.223 -0.072 0.000 2.017 61 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 61 L C 2.908 179.768 176.870 -0.017 0.000 1.073 61 L CA 2.300 56.981 54.840 -0.265 0.000 0.745 61 L CB -0.593 41.423 42.059 -0.072 0.000 0.894 61 L HN 0.746 nan 8.230 nan 0.000 0.432 62 R N -1.032 119.505 120.500 0.061 0.000 2.083 62 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 62 R C 2.263 178.641 176.300 0.131 0.000 1.137 62 R CA 2.070 58.242 56.100 0.121 0.000 0.951 62 R CB -0.928 29.433 30.300 0.101 0.000 0.851 62 R HN 0.350 nan 8.270 nan 0.000 0.434 63 V N 0.368 120.348 119.914 0.109 0.000 2.358 63 V HA -0.145 3.974 4.120 -0.000 0.000 0.246 63 V C 1.897 178.059 176.094 0.112 0.000 1.047 63 V CA 1.963 64.330 62.300 0.110 0.000 1.035 63 V CB -0.578 31.308 31.823 0.104 0.000 0.658 63 V HN 0.477 nan 8.190 nan 0.000 0.452 64 F N 1.482 121.405 119.950 -0.045 0.000 2.069 64 F HA -0.201 4.325 4.527 -0.000 0.000 0.298 64 F C 2.580 178.319 175.800 -0.101 0.000 1.113 64 F CA 2.418 60.356 58.000 -0.103 0.000 1.214 64 F CB -0.672 38.183 39.000 -0.241 0.000 0.978 64 F HN 0.235 nan 8.300 nan 0.000 0.474 65 S N 0.763 116.436 115.700 -0.045 0.000 2.370 65 S HA -0.247 4.223 4.470 -0.000 0.000 0.226 65 S C 2.315 176.927 174.600 0.021 0.000 1.033 65 S CA 1.220 59.397 58.200 -0.039 0.000 1.011 65 S CB -1.103 62.323 63.200 0.376 0.000 0.852 65 S HN 0.590 nan 8.310 nan 0.000 0.457 66 A N 1.408 124.296 122.820 0.114 0.000 1.940 66 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 66 A C 2.098 179.711 177.584 0.047 0.000 1.176 66 A CA 1.710 53.834 52.037 0.144 0.000 0.631 66 A CB -0.402 18.678 19.000 0.134 0.000 0.814 66 A HN 0.454 nan 8.150 nan 0.000 0.446 67 K N -1.349 119.009 120.400 -0.070 0.000 2.167 67 K HA 0.082 4.402 4.320 -0.000 0.000 0.203 67 K C 1.804 178.252 176.600 -0.253 0.000 1.052 67 K CA 0.636 56.873 56.287 -0.084 0.000 0.956 67 K CB -0.164 32.349 32.500 0.020 0.000 0.735 67 K HN 0.332 nan 8.250 nan 0.000 0.451 68 L N 0.134 121.027 121.223 -0.549 0.000 2.027 68 L HA -0.089 4.251 4.340 -0.000 0.000 0.206 68 L C 1.691 178.244 176.870 -0.528 0.000 1.074 68 L CA 1.759 56.187 54.840 -0.688 0.000 0.745 68 L CB -0.434 40.995 42.059 -1.050 0.000 0.898 68 L HN 0.051 nan 8.230 nan 0.000 0.433 69 F N -0.503 119.257 119.950 -0.316 0.000 2.186 69 F HA -0.085 4.441 4.527 -0.000 0.000 0.299 69 F C 2.472 178.204 175.800 -0.113 0.000 1.090 69 F CA 1.000 58.808 58.000 -0.320 0.000 1.307 69 F CB -1.327 37.462 39.000 -0.352 0.000 1.019 69 F HN 0.140 nan 8.300 nan 0.000 0.489 70 A N -0.857 122.035 122.820 0.119 0.000 1.930 70 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 70 A C 1.975 179.596 177.584 0.063 0.000 1.175 70 A CA 1.847 53.944 52.037 0.101 0.000 0.627 70 A CB -1.207 17.852 19.000 0.099 0.000 0.815 70 A HN 0.495 nan 8.150 nan 0.000 0.443 71 H N -1.706 117.325 119.070 -0.066 0.000 2.387 71 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 71 H C 0.339 175.626 175.328 -0.069 0.000 1.090 71 H CA 1.601 57.599 56.048 -0.083 0.000 1.332 71 H CB -0.113 29.549 29.762 -0.167 0.000 1.386 71 H HN 0.423 nan 8.280 nan 0.000 0.516 72 C N 0.896 120.155 119.300 -0.069 0.000 3.027 72 C HA 0.283 4.743 4.460 -0.000 0.000 0.350 72 C C -1.993 172.944 174.990 -0.088 0.000 1.042 72 C CA -1.396 57.564 59.018 -0.097 0.000 1.350 72 C CB 0.628 28.356 27.740 -0.020 0.000 1.809 72 C HN 0.322 nan 8.230 nan 0.000 0.513 73 P HA -0.010 nan 4.420 nan 0.000 0.230 73 P C 1.344 178.594 177.300 -0.083 0.000 1.158 73 P CA 1.040 64.154 63.100 0.023 0.000 0.769 73 P CB 0.108 31.856 31.700 0.081 0.000 0.807 74 L N -1.424 119.618 121.223 -0.302 0.000 2.465 74 L HA -0.076 4.264 4.340 -0.000 0.000 0.224 74 L C 2.114 178.618 176.870 -0.608 0.000 1.145 74 L CA 0.581 55.007 54.840 -0.689 0.000 0.834 74 L CB -0.750 40.493 42.059 -1.360 0.000 0.944 74 L HN 0.004 nan 8.230 nan 0.000 0.451 75 L N -1.462 119.617 121.223 -0.240 0.000 2.129 75 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 75 L C 2.286 179.119 176.870 -0.062 0.000 1.087 75 L CA 1.773 56.589 54.840 -0.039 0.000 0.757 75 L CB -0.542 41.415 42.059 -0.171 0.000 0.896 75 L HN 0.404 nan 8.230 nan 0.000 0.434 76 W N 0.244 121.543 121.300 -0.003 0.000 2.379 76 W HA -0.144 4.516 4.660 -0.000 0.000 0.307 76 W C 2.616 179.051 176.519 -0.140 0.000 1.200 76 W CA 0.030 57.309 57.345 -0.110 0.000 1.297 76 W CB -0.171 29.171 29.460 -0.197 0.000 1.140 76 W HN -0.091 nan 8.180 nan 0.000 0.507 77 K N -0.409 119.990 120.400 -0.002 0.000 2.057 77 K HA -0.150 4.169 4.320 -0.000 0.000 0.206 77 K C 1.623 178.205 176.600 -0.029 0.000 1.050 77 K CA 1.155 57.368 56.287 -0.124 0.000 0.935 77 K CB -1.099 31.215 32.500 -0.309 0.000 0.715 77 K HN 0.257 nan 8.250 nan 0.000 0.439 78 W N 1.538 122.855 121.300 0.028 0.000 2.436 78 W HA -0.014 4.646 4.660 -0.000 0.000 0.284 78 W C 2.139 178.671 176.519 0.022 0.000 1.225 78 W CA 1.359 58.712 57.345 0.013 0.000 1.271 78 W CB -0.870 28.587 29.460 -0.005 0.000 1.114 78 W HN 0.169 nan 8.180 nan 0.000 0.559 79 S N -0.493 115.354 115.700 0.246 0.000 2.548 79 S HA 0.077 4.547 4.470 -0.000 0.000 0.215 79 S C 0.843 175.521 174.600 0.130 0.000 0.976 79 S CA 0.292 58.597 58.200 0.176 0.000 0.908 79 S CB -0.135 63.171 63.200 0.176 0.000 0.781 79 S HN 0.203 nan 8.310 nan 0.000 0.519 80 K N 0.067 120.524 120.400 0.095 0.000 3.117 80 K HA -0.100 4.220 4.320 -0.000 0.000 0.269 80 K C -1.191 175.403 176.600 -0.011 0.000 1.098 80 K CA 0.464 56.763 56.287 0.020 0.000 0.785 80 K CB -1.934 30.589 32.500 0.037 0.000 1.242 80 K HN 0.370 nan 8.250 nan 0.000 0.491 81 V N 1.542 121.476 119.914 0.034 0.000 2.540 81 V HA 0.252 4.372 4.120 -0.000 0.000 0.302 81 V C 0.369 176.444 176.094 -0.032 0.000 1.035 81 V CA -0.890 61.454 62.300 0.073 0.000 0.873 81 V CB 1.559 33.529 31.823 0.246 0.000 0.992 81 V HN 0.195 nan 8.190 nan 0.000 0.428 82 H N 2.919 121.969 119.070 -0.033 0.000 2.683 82 H HA 0.133 4.689 4.556 -0.000 0.000 0.339 82 H C 0.987 176.003 175.328 -0.521 0.000 1.081 82 H CA 0.139 56.035 56.048 -0.252 0.000 1.432 82 H CB 1.734 31.390 29.762 -0.178 0.000 1.462 82 H HN 0.854 nan 8.280 nan 0.000 0.557 83 E N 2.471 122.058 120.200 -1.022 0.000 2.118 83 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 83 E C 0.841 177.146 176.600 -0.491 0.000 0.992 83 E CA 1.242 56.771 56.400 -1.451 0.000 0.804 83 E CB 0.330 29.046 29.700 -1.640 0.000 0.741 83 E HN 0.570 nan 8.360 nan 0.000 0.458 84 E N 0.453 120.475 120.200 -0.297 0.000 2.085 84 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 84 E C 1.808 178.383 176.600 -0.042 0.000 0.994 84 E CA 1.476 57.795 56.400 -0.134 0.000 0.801 84 E CB -0.340 29.282 29.700 -0.128 0.000 0.743 84 E HN 0.425 nan 8.360 nan 0.000 0.453 85 A N -0.109 122.707 122.820 -0.006 0.000 1.897 85 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 85 A C 2.088 179.754 177.584 0.136 0.000 1.181 85 A CA 0.909 52.983 52.037 0.061 0.000 0.620 85 A CB -0.751 18.297 19.000 0.080 0.000 0.821 85 A HN 0.316 nan 8.150 nan 0.000 0.443 86 F N 1.337 121.291 119.950 0.007 0.000 2.095 86 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 86 F C 1.821 177.715 175.800 0.158 0.000 1.104 86 F CA 2.218 60.290 58.000 0.119 0.000 1.232 86 F CB -0.060 39.030 39.000 0.149 0.000 0.987 86 F HN 0.237 nan 8.300 nan 0.000 0.475 87 D N 0.177 120.705 120.400 0.213 0.000 2.144 87 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 87 D C 1.766 178.090 176.300 0.041 0.000 0.978 87 D CA 1.451 55.521 54.000 0.117 0.000 0.833 87 D CB -0.465 40.387 40.800 0.087 0.000 0.961 87 D HN 0.361 nan 8.370 nan 0.000 0.470 88 D N -0.280 120.151 120.400 0.051 0.000 2.219 88 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 88 D C 1.724 178.060 176.300 0.061 0.000 0.970 88 D CA 0.231 54.255 54.000 0.041 0.000 0.851 88 D CB -0.310 40.515 40.800 0.042 0.000 0.943 88 D HN 0.191 nan 8.370 nan 0.000 0.488 89 F N 0.666 120.562 119.950 -0.090 0.000 2.128 89 F HA -0.065 4.461 4.527 -0.000 0.000 0.295 89 F C 1.756 177.475 175.800 -0.136 0.000 1.100 89 F CA 0.803 58.736 58.000 -0.111 0.000 1.260 89 F CB -0.005 38.913 39.000 -0.137 0.000 1.009 89 F HN -0.150 nan 8.300 nan 0.000 0.476 90 L N 1.036 122.126 121.223 -0.222 0.000 2.558 90 L HA 0.134 4.474 4.340 -0.000 0.000 0.225 90 L C 0.668 177.447 176.870 -0.151 0.000 1.128 90 L CA 0.619 55.297 54.840 -0.270 0.000 0.868 90 L CB -1.331 40.590 42.059 -0.229 0.000 1.006 90 L HN 0.276 nan 8.230 nan 0.000 0.454 91 R N 0.000 120.441 120.500 -0.099 0.000 2.786 91 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 91 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 91 R CB 0.000 30.266 30.300 -0.056 0.000 0.687 91 R HN 0.000 nan 8.270 nan 0.000 0.535