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 2vyz_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVNWAAVVDD FYQELFKAHP EYQNKFGFKG VALGSLKGNA AYKTQAGKTV DATA SEQUENCE DYINAFIGGS ADAAGLASRH KGRNVGSAEF HNAKACLAKA CSAHGAPDLG DATA SEQUENCE HAIDDILSHL 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.226 176.300 -0.123 0.000 1.140 0 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 0 M CB 0.000 32.601 32.600 0.001 0.000 1.302 1 V N 2.758 122.529 119.914 -0.237 0.000 2.843 1 V HA -0.101 4.018 4.120 -0.002 0.000 0.305 1 V C 0.884 176.665 176.094 -0.522 0.000 1.120 1 V CA 0.556 62.547 62.300 -0.515 0.000 1.254 1 V CB 0.283 31.495 31.823 -1.018 0.000 0.901 1 V HN 0.821 nan 8.190 nan 0.000 0.503 2 N N 4.015 122.463 118.700 -0.420 0.000 2.895 2 N HA 0.085 4.824 4.740 -0.002 0.000 0.277 2 N C 0.617 175.974 175.510 -0.255 0.000 1.185 2 N CA 0.103 53.002 53.050 -0.251 0.000 1.106 2 N CB -0.175 38.214 38.487 -0.162 0.000 1.422 2 N HN 0.719 nan 8.380 nan 0.000 0.521 3 W N 1.778 123.049 121.300 -0.047 0.000 2.402 3 W HA -0.070 4.589 4.660 -0.001 0.000 0.286 3 W C 2.151 178.639 176.519 -0.052 0.000 1.221 3 W CA 0.602 57.916 57.345 -0.052 0.000 1.257 3 W CB 0.043 29.493 29.460 -0.017 0.000 1.120 3 W HN 0.525 nan 8.180 nan 0.000 0.551 4 A N 0.747 123.672 122.820 0.176 0.000 1.883 4 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 4 A C 2.065 179.691 177.584 0.070 0.000 1.186 4 A CA 2.500 54.610 52.037 0.121 0.000 0.624 4 A CB -1.296 17.759 19.000 0.092 0.000 0.822 4 A HN 0.217 nan 8.150 nan 0.000 0.444 5 A N -0.733 122.063 122.820 -0.040 0.000 1.902 5 A HA 0.024 4.343 4.320 -0.002 0.000 0.217 5 A C 2.245 179.664 177.584 -0.275 0.000 1.181 5 A CA 1.757 53.704 52.037 -0.150 0.000 0.623 5 A CB -0.923 17.930 19.000 -0.246 0.000 0.818 5 A HN 0.393 nan 8.150 nan 0.000 0.443 6 V N -0.379 119.345 119.914 -0.316 0.000 2.261 6 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 6 V C 2.577 178.735 176.094 0.107 0.000 1.047 6 V CA 2.073 64.301 62.300 -0.120 0.000 1.015 6 V CB -0.846 31.053 31.823 0.127 0.000 0.642 6 V HN 0.370 nan 8.190 nan 0.000 0.446 7 V N 0.242 120.247 119.914 0.152 0.000 2.392 7 V HA -0.280 3.839 4.120 -0.002 0.000 0.249 7 V C 2.290 178.563 176.094 0.298 0.000 1.059 7 V CA 2.213 64.631 62.300 0.196 0.000 1.051 7 V CB -0.745 31.196 31.823 0.197 0.000 0.658 7 V HN 0.576 nan 8.190 nan 0.000 0.455 8 D N -0.068 120.494 120.400 0.269 0.000 2.117 8 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 8 D C 1.944 178.379 176.300 0.225 0.000 0.987 8 D CA 1.412 55.600 54.000 0.314 0.000 0.829 8 D CB -0.328 40.606 40.800 0.222 0.000 0.961 8 D HN 0.410 nan 8.370 nan 0.000 0.460 9 D N -0.299 120.213 120.400 0.187 0.000 2.144 9 D HA -0.120 4.520 4.640 -0.002 0.000 0.200 9 D C 1.831 178.201 176.300 0.117 0.000 0.978 9 D CA 0.215 54.316 54.000 0.168 0.000 0.833 9 D CB -0.393 40.561 40.800 0.258 0.000 0.961 9 D HN 0.156 nan 8.370 nan 0.000 0.470 10 F N 1.051 120.978 119.950 -0.039 0.000 2.065 10 F HA -0.306 4.220 4.527 -0.002 0.000 0.298 10 F C 2.026 177.655 175.800 -0.285 0.000 1.112 10 F CA 1.486 59.371 58.000 -0.191 0.000 1.212 10 F CB -0.769 38.031 39.000 -0.333 0.000 0.975 10 F HN -0.064 nan 8.300 nan 0.000 0.476 11 Y N 0.797 120.858 120.300 -0.398 0.000 2.242 11 Y HA -0.195 4.354 4.550 -0.001 0.000 0.291 11 Y C 2.638 178.266 175.900 -0.454 0.000 1.137 11 Y CA 1.526 59.229 58.100 -0.661 0.000 1.181 11 Y CB -1.012 37.364 38.460 -0.140 0.000 0.989 11 Y HN 0.170 nan 8.280 nan 0.000 0.527 12 Q N 0.320 120.095 119.800 -0.042 0.000 2.061 12 Q HA -0.184 4.156 4.340 -0.002 0.000 0.204 12 Q C 2.000 177.954 176.000 -0.078 0.000 0.984 12 Q CA 1.378 57.173 55.803 -0.013 0.000 0.846 12 Q CB -0.306 28.441 28.738 0.016 0.000 0.902 12 Q HN 0.538 nan 8.270 nan 0.000 0.421 13 E N 0.593 120.712 120.200 -0.135 0.000 2.072 13 E HA -0.134 4.215 4.350 -0.002 0.000 0.191 13 E C 2.168 178.648 176.600 -0.201 0.000 0.985 13 E CA 0.441 56.764 56.400 -0.130 0.000 0.801 13 E CB -0.297 29.355 29.700 -0.081 0.000 0.750 13 E HN 0.176 nan 8.360 nan 0.000 0.452 14 L N 0.198 121.163 121.223 -0.430 0.000 2.017 14 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 14 L C 2.089 178.828 176.870 -0.219 0.000 1.073 14 L CA 1.627 56.198 54.840 -0.449 0.000 0.745 14 L CB -0.414 41.059 42.059 -0.976 0.000 0.894 14 L HN -0.037 nan 8.230 nan 0.000 0.432 15 F N -0.468 119.458 119.950 -0.039 0.000 2.512 15 F HA 0.043 4.569 4.527 -0.002 0.000 0.296 15 F C 2.395 178.154 175.800 -0.069 0.000 1.110 15 F CA 0.711 58.704 58.000 -0.011 0.000 1.446 15 F CB -0.886 38.140 39.000 0.044 0.000 1.092 15 F HN 0.081 nan 8.300 nan 0.000 0.554 16 K N 0.723 121.156 120.400 0.055 0.000 2.026 16 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 16 K C 2.217 178.749 176.600 -0.114 0.000 1.048 16 K CA 1.435 57.708 56.287 -0.022 0.000 0.929 16 K CB -0.216 32.260 32.500 -0.039 0.000 0.713 16 K HN 0.182 nan 8.250 nan 0.000 0.439 17 A N -0.008 122.691 122.820 -0.202 0.000 1.970 17 A HA -0.046 4.273 4.320 -0.002 0.000 0.216 17 A C 0.349 177.434 177.584 -0.831 0.000 1.170 17 A CA 0.819 52.574 52.037 -0.471 0.000 0.645 17 A CB -0.060 18.662 19.000 -0.464 0.000 0.816 17 A HN 0.392 nan 8.150 nan 0.000 0.447 18 H N -1.573 117.356 119.070 -0.235 0.000 2.429 18 H HA 0.213 4.768 4.556 -0.001 0.000 0.231 18 H C -2.349 172.857 175.328 -0.204 0.000 1.416 18 H CA -1.464 54.315 56.048 -0.448 0.000 1.443 18 H CB 0.602 29.589 29.762 -1.291 0.000 1.591 18 H HN 0.253 nan 8.280 nan 0.000 0.507 19 P HA -0.179 nan 4.420 nan 0.000 0.220 19 P C 1.798 179.160 177.300 0.103 0.000 1.148 19 P CA 1.045 64.192 63.100 0.078 0.000 0.803 19 P CB 0.430 32.142 31.700 0.020 0.000 0.782 20 E N -0.810 119.453 120.200 0.105 0.000 2.204 20 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 20 E C 1.369 178.165 176.600 0.327 0.000 0.990 20 E CA 1.308 57.808 56.400 0.167 0.000 0.821 20 E CB -1.273 28.523 29.700 0.159 0.000 0.750 20 E HN 0.256 nan 8.360 nan 0.000 0.477 21 Y N 1.636 122.089 120.300 0.254 0.000 2.256 21 Y HA -0.153 4.397 4.550 -0.001 0.000 0.288 21 Y C 2.544 178.676 175.900 0.388 0.000 1.155 21 Y CA 1.090 59.404 58.100 0.357 0.000 1.203 21 Y CB -1.100 37.671 38.460 0.518 0.000 0.980 21 Y HN 0.217 nan 8.280 nan 0.000 0.530 22 Q N 0.291 120.242 119.800 0.251 0.000 2.226 22 Q HA -0.175 4.165 4.340 -0.002 0.000 0.204 22 Q C 1.478 177.439 176.000 -0.065 0.000 0.975 22 Q CA 1.098 56.728 55.803 -0.287 0.000 0.866 22 Q CB -0.009 28.293 28.738 -0.727 0.000 0.915 22 Q HN 0.430 nan 8.270 nan 0.000 0.440 23 N N 0.568 119.276 118.700 0.014 0.000 2.453 23 N HA -0.114 4.625 4.740 -0.002 0.000 0.183 23 N C 0.850 176.320 175.510 -0.066 0.000 1.041 23 N CA 0.947 53.982 53.050 -0.026 0.000 0.900 23 N CB 0.035 38.526 38.487 0.006 0.000 0.961 23 N HN 0.281 nan 8.380 nan 0.000 0.443 24 K N -0.505 119.853 120.400 -0.071 0.000 2.459 24 K HA 0.074 4.393 4.320 -0.002 0.000 0.193 24 K C -0.065 176.255 176.600 -0.467 0.000 1.030 24 K CA 0.296 56.425 56.287 -0.264 0.000 1.026 24 K CB 0.172 32.473 32.500 -0.332 0.000 0.809 24 K HN 0.058 nan 8.250 nan 0.000 0.504 25 F N -0.905 118.812 119.950 -0.387 0.000 2.497 25 F HA 0.277 4.804 4.527 -0.001 0.000 0.331 25 F C 1.721 177.168 175.800 -0.589 0.000 1.060 25 F CA -0.893 56.724 58.000 -0.638 0.000 0.989 25 F CB 0.981 39.127 39.000 -1.423 0.000 1.245 25 F HN -0.135 nan 8.300 nan 0.000 0.486 26 G N 0.468 109.125 108.800 -0.238 0.000 2.559 26 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.216 26 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.216 26 G C 0.786 175.677 174.900 -0.014 0.000 1.126 26 G CA 0.352 45.404 45.100 -0.080 0.000 0.778 26 G HN 0.559 nan 8.290 nan 0.000 0.543 27 F N 0.058 120.051 119.950 0.071 0.000 2.668 27 F HA 0.495 5.022 4.527 -0.001 0.000 0.297 27 F C 0.782 176.548 175.800 -0.055 0.000 1.124 27 F CA -1.866 56.136 58.000 0.003 0.000 1.353 27 F CB -0.373 38.628 39.000 0.002 0.000 0.992 27 F HN -0.144 nan 8.300 nan 0.000 0.524 28 K N 1.639 121.954 120.400 -0.141 0.000 2.550 28 K HA 0.228 4.547 4.320 -0.002 0.000 0.280 28 K C 1.407 177.989 176.600 -0.031 0.000 0.987 28 K CA 1.297 57.523 56.287 -0.102 0.000 1.048 28 K CB -0.059 32.382 32.500 -0.099 0.000 0.879 28 K HN 0.682 nan 8.250 nan 0.000 0.491 29 G N 2.023 110.801 108.800 -0.037 0.000 2.212 29 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.266 29 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.266 29 G C 0.022 174.915 174.900 -0.011 0.000 0.978 29 G CA 0.198 45.285 45.100 -0.022 0.000 0.632 29 G HN 0.563 nan 8.290 nan 0.000 0.537 30 V N 1.890 121.809 119.914 0.007 0.000 2.572 30 V HA 0.553 4.672 4.120 -0.002 0.000 0.291 30 V C 1.305 177.378 176.094 -0.036 0.000 1.039 30 V CA -0.178 62.121 62.300 -0.003 0.000 1.055 30 V CB 0.934 32.770 31.823 0.023 0.000 0.969 30 V HN 1.226 nan 8.190 nan 0.000 0.482 31 A N 5.221 128.017 122.820 -0.040 0.000 2.565 31 A HA 0.202 4.521 4.320 -0.002 0.000 0.237 31 A C 1.247 178.788 177.584 -0.072 0.000 1.053 31 A CA -0.073 51.937 52.037 -0.046 0.000 0.755 31 A CB -0.073 18.905 19.000 -0.038 0.000 0.980 31 A HN 0.924 nan 8.150 nan 0.000 0.506 32 L N 2.883 124.073 121.223 -0.056 0.000 2.042 32 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 32 L C 2.602 179.411 176.870 -0.101 0.000 1.076 32 L CA 1.607 56.408 54.840 -0.065 0.000 0.749 32 L CB -0.578 41.478 42.059 -0.005 0.000 0.893 32 L HN 0.906 nan 8.230 nan 0.000 0.432 33 G N -0.987 107.770 108.800 -0.072 0.000 2.625 33 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.214 33 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.214 33 G C 1.391 176.237 174.900 -0.089 0.000 1.132 33 G CA 0.887 45.945 45.100 -0.070 0.000 0.782 33 G HN 0.525 nan 8.290 nan 0.000 0.538 34 S N -0.751 114.882 115.700 -0.112 0.000 2.603 34 S HA 0.267 4.737 4.470 -0.002 0.000 0.232 34 S C 1.853 176.343 174.600 -0.183 0.000 1.016 34 S CA -0.393 57.740 58.200 -0.112 0.000 0.976 34 S CB 0.063 63.220 63.200 -0.072 0.000 0.921 34 S HN 0.198 nan 8.310 nan 0.000 0.516 35 L N 1.399 122.434 121.223 -0.314 0.000 2.043 35 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 35 L C 2.481 179.014 176.870 -0.562 0.000 1.075 35 L CA 1.458 55.935 54.840 -0.605 0.000 0.752 35 L CB -0.462 40.951 42.059 -1.077 0.000 0.891 35 L HN 0.339 nan 8.230 nan 0.000 0.432 36 K N -0.373 119.806 120.400 -0.368 0.000 2.360 36 K HA -0.090 4.229 4.320 -0.002 0.000 0.201 36 K C 1.685 178.270 176.600 -0.024 0.000 1.046 36 K CA 0.993 57.212 56.287 -0.114 0.000 0.945 36 K CB -0.220 32.252 32.500 -0.045 0.000 0.750 36 K HN 0.390 nan 8.250 nan 0.000 0.464 37 G N 0.764 109.531 108.800 -0.056 0.000 3.189 37 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.225 37 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.225 37 G C -0.030 174.871 174.900 0.002 0.000 1.159 37 G CA -0.355 44.736 45.100 -0.014 0.000 0.763 37 G HN 0.129 nan 8.290 nan 0.000 0.549 38 N N 0.640 119.341 118.700 0.002 0.000 2.419 38 N HA 0.381 5.120 4.740 -0.002 0.000 0.277 38 N C 1.297 176.864 175.510 0.095 0.000 1.006 38 N CA 0.069 53.145 53.050 0.042 0.000 0.923 38 N CB 1.869 40.373 38.487 0.027 0.000 1.140 38 N HN -0.076 nan 8.380 nan 0.000 0.488 39 A N 3.986 126.858 122.820 0.088 0.000 1.930 39 A HA -0.054 4.265 4.320 -0.002 0.000 0.217 39 A C 2.064 179.716 177.584 0.114 0.000 1.175 39 A CA 1.804 53.893 52.037 0.087 0.000 0.627 39 A CB -0.701 18.339 19.000 0.067 0.000 0.815 39 A HN 0.789 nan 8.150 nan 0.000 0.443 40 A N -1.303 121.617 122.820 0.166 0.000 1.877 40 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 40 A C 2.154 179.908 177.584 0.284 0.000 1.186 40 A CA 1.683 53.866 52.037 0.244 0.000 0.620 40 A CB -0.878 18.309 19.000 0.311 0.000 0.822 40 A HN 0.751 nan 8.150 nan 0.000 0.443 41 Y N 0.845 121.173 120.300 0.046 0.000 2.145 41 Y HA -0.224 4.325 4.550 -0.002 0.000 0.286 41 Y C 2.246 178.041 175.900 -0.175 0.000 1.145 41 Y CA 2.340 60.205 58.100 -0.392 0.000 1.148 41 Y CB -0.264 37.738 38.460 -0.763 0.000 0.981 41 Y HN 0.274 nan 8.280 nan 0.000 0.507 42 K N -0.685 119.708 120.400 -0.013 0.000 2.074 42 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 42 K C 2.009 178.556 176.600 -0.088 0.000 1.048 42 K CA 2.099 58.363 56.287 -0.038 0.000 0.926 42 K CB -0.438 32.098 32.500 0.060 0.000 0.713 42 K HN 0.312 nan 8.250 nan 0.000 0.444 43 T N 1.140 115.679 114.554 -0.026 0.000 2.708 43 T HA -0.130 4.220 4.350 -0.002 0.000 0.266 43 T C 1.853 176.547 174.700 -0.009 0.000 1.037 43 T CA 1.047 63.151 62.100 0.006 0.000 1.146 43 T CB -0.085 68.814 68.868 0.050 0.000 0.865 43 T HN 0.162 nan 8.240 nan 0.000 0.435 44 Q N 0.838 120.621 119.800 -0.028 0.000 2.050 44 Q HA 0.066 4.406 4.340 -0.002 0.000 0.202 44 Q C 2.712 178.660 176.000 -0.086 0.000 0.980 44 Q CA 1.593 57.401 55.803 0.008 0.000 0.840 44 Q CB -0.893 27.927 28.738 0.137 0.000 0.898 44 Q HN 0.565 nan 8.270 nan 0.000 0.424 45 A N 0.686 123.275 122.820 -0.385 0.000 1.902 45 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 45 A C 2.354 179.933 177.584 -0.009 0.000 1.181 45 A CA 1.822 53.726 52.037 -0.222 0.000 0.623 45 A CB -1.120 17.572 19.000 -0.513 0.000 0.818 45 A HN 0.454 nan 8.150 nan 0.000 0.443 46 G N -0.449 108.332 108.800 -0.031 0.000 2.442 46 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.219 46 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.219 46 G C 1.687 176.627 174.900 0.067 0.000 1.141 46 G CA 1.177 46.296 45.100 0.031 0.000 0.763 46 G HN 0.586 nan 8.290 nan 0.000 0.554 47 K N -0.299 120.149 120.400 0.081 0.000 2.103 47 K HA -0.010 4.309 4.320 -0.002 0.000 0.204 47 K C 2.790 179.484 176.600 0.158 0.000 1.052 47 K CA 1.331 57.687 56.287 0.116 0.000 0.945 47 K CB -0.182 32.392 32.500 0.123 0.000 0.722 47 K HN 0.201 nan 8.250 nan 0.000 0.443 48 T N 1.172 115.833 114.554 0.179 0.000 2.746 48 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 48 T C 2.015 176.785 174.700 0.117 0.000 1.039 48 T CA 1.156 63.370 62.100 0.190 0.000 1.142 48 T CB -0.206 68.838 68.868 0.293 0.000 0.866 48 T HN -0.070 nan 8.240 nan 0.000 0.444 49 V N 2.142 122.117 119.914 0.102 0.000 2.287 49 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 49 V C 2.407 178.518 176.094 0.029 0.000 1.053 49 V CA 1.876 64.215 62.300 0.066 0.000 1.027 49 V CB -0.652 31.236 31.823 0.109 0.000 0.646 49 V HN 0.410 nan 8.190 nan 0.000 0.447 50 D N -1.143 119.297 120.400 0.066 0.000 2.116 50 D HA -0.230 4.409 4.640 -0.002 0.000 0.193 50 D C 1.924 178.248 176.300 0.039 0.000 0.998 50 D CA 1.758 55.790 54.000 0.053 0.000 0.836 50 D CB -0.377 40.468 40.800 0.076 0.000 0.951 50 D HN 0.583 nan 8.370 nan 0.000 0.449 51 Y N 1.148 121.439 120.300 -0.015 0.000 2.145 51 Y HA -0.175 4.374 4.550 -0.001 0.000 0.286 51 Y C 2.287 178.145 175.900 -0.069 0.000 1.145 51 Y CA 1.324 59.411 58.100 -0.021 0.000 1.148 51 Y CB -0.322 38.139 38.460 0.002 0.000 0.981 51 Y HN -0.071 nan 8.280 nan 0.000 0.507 52 I N 0.298 120.814 120.570 -0.090 0.000 2.208 52 I HA -0.395 3.774 4.170 -0.002 0.000 0.245 52 I C 1.876 177.782 176.117 -0.352 0.000 1.097 52 I CA 2.088 63.193 61.300 -0.325 0.000 1.363 52 I CB -0.591 37.051 38.000 -0.596 0.000 1.051 52 I HN 0.337 nan 8.210 nan 0.000 0.413 53 N N 0.605 119.142 118.700 -0.272 0.000 2.166 53 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 53 N C 1.930 177.352 175.510 -0.148 0.000 1.019 53 N CA 1.099 54.050 53.050 -0.166 0.000 0.856 53 N CB -0.157 38.297 38.487 -0.054 0.000 0.993 53 N HN 0.349 nan 8.380 nan 0.000 0.426 54 A N 0.672 123.382 122.820 -0.185 0.000 1.930 54 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 54 A C 1.929 179.360 177.584 -0.255 0.000 1.175 54 A CA 0.831 52.741 52.037 -0.213 0.000 0.627 54 A CB -0.789 18.066 19.000 -0.243 0.000 0.815 54 A HN 0.380 nan 8.150 nan 0.000 0.443 55 F N 0.987 120.656 119.950 -0.468 0.000 2.069 55 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 55 F C 1.962 177.626 175.800 -0.227 0.000 1.113 55 F CA 1.887 59.661 58.000 -0.376 0.000 1.214 55 F CB -0.353 38.417 39.000 -0.383 0.000 0.978 55 F HN 0.181 nan 8.300 nan 0.000 0.474 56 I N 0.359 120.768 120.570 -0.269 0.000 2.208 56 I HA -0.264 3.905 4.170 -0.002 0.000 0.245 56 I C 2.627 178.595 176.117 -0.248 0.000 1.097 56 I CA 1.530 62.672 61.300 -0.263 0.000 1.363 56 I CB -1.354 36.607 38.000 -0.065 0.000 1.051 56 I HN 0.358 nan 8.210 nan 0.000 0.413 57 G N -0.329 108.354 108.800 -0.195 0.000 2.534 57 G HA2 0.103 4.062 3.960 -0.002 0.000 0.217 57 G HA3 0.103 4.062 3.960 -0.002 0.000 0.217 57 G C 1.372 176.171 174.900 -0.169 0.000 1.128 57 G CA 0.701 45.714 45.100 -0.145 0.000 0.784 57 G HN 0.612 nan 8.290 nan 0.000 0.542 58 G N -0.635 108.019 108.800 -0.243 0.000 2.176 58 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.232 58 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.232 58 G C 1.161 175.962 174.900 -0.165 0.000 0.986 58 G CA 0.967 45.933 45.100 -0.224 0.000 0.643 58 G HN 1.409 nan 8.290 nan 0.000 0.522 59 S N -0.711 114.895 115.700 -0.156 0.000 2.559 59 S HA 0.711 5.180 4.470 -0.002 0.000 0.226 59 S C 1.215 175.747 174.600 -0.114 0.000 1.000 59 S CA 1.227 59.361 58.200 -0.111 0.000 0.948 59 S CB 0.633 63.782 63.200 -0.085 0.000 0.870 59 S HN 1.881 nan 8.310 nan 0.000 0.497 60 A N 1.871 124.590 122.820 -0.169 0.000 2.540 60 A HA 0.342 4.661 4.320 -0.002 0.000 0.239 60 A C 0.088 177.663 177.584 -0.015 0.000 1.061 60 A CA 0.060 51.971 52.037 -0.210 0.000 0.758 60 A CB -0.070 18.709 19.000 -0.369 0.000 0.991 60 A HN 0.370 nan 8.150 nan 0.000 0.502 61 D N 2.261 122.717 120.400 0.094 0.000 2.493 61 D HA 0.506 5.145 4.640 -0.002 0.000 0.235 61 D C 0.944 177.335 176.300 0.151 0.000 1.117 61 D CA 0.325 54.383 54.000 0.096 0.000 0.930 61 D CB 0.605 41.443 40.800 0.063 0.000 1.010 61 D HN 0.455 nan 8.370 nan 0.000 0.514 62 A N 3.094 125.990 122.820 0.127 0.000 1.930 62 A HA 0.040 4.359 4.320 -0.002 0.000 0.217 62 A C 2.154 179.647 177.584 -0.152 0.000 1.175 62 A CA 1.495 53.592 52.037 0.100 0.000 0.627 62 A CB -0.415 18.683 19.000 0.163 0.000 0.815 62 A HN 0.556 nan 8.150 nan 0.000 0.443 63 A N -0.273 122.298 122.820 -0.416 0.000 1.883 63 A HA 0.062 4.381 4.320 -0.002 0.000 0.217 63 A C 2.415 179.838 177.584 -0.269 0.000 1.186 63 A CA 2.043 53.667 52.037 -0.688 0.000 0.624 63 A CB -1.419 17.177 19.000 -0.673 0.000 0.822 63 A HN 0.726 nan 8.150 nan 0.000 0.444 64 G N -0.568 108.150 108.800 -0.137 0.000 2.418 64 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.217 64 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.217 64 G C 1.496 176.377 174.900 -0.033 0.000 1.158 64 G CA 1.191 46.257 45.100 -0.056 0.000 0.771 64 G HN 0.439 nan 8.290 nan 0.000 0.545 65 L N 1.160 122.364 121.223 -0.031 0.000 2.056 65 L HA 0.243 4.582 4.340 -0.002 0.000 0.207 65 L C 3.133 180.013 176.870 0.017 0.000 1.078 65 L CA 1.900 56.724 54.840 -0.027 0.000 0.749 65 L CB -0.667 41.248 42.059 -0.240 0.000 0.901 65 L HN 0.237 nan 8.230 nan 0.000 0.433 66 A N -1.536 121.205 122.820 -0.131 0.000 1.865 66 A HA -0.286 4.033 4.320 -0.002 0.000 0.217 66 A C 2.540 180.102 177.584 -0.036 0.000 1.191 66 A CA 2.242 54.185 52.037 -0.156 0.000 0.623 66 A CB -1.317 17.596 19.000 -0.146 0.000 0.826 66 A HN 0.499 nan 8.150 nan 0.000 0.444 67 S N -0.869 114.805 115.700 -0.044 0.000 2.370 67 S HA -0.199 4.270 4.470 -0.002 0.000 0.226 67 S C 2.182 176.775 174.600 -0.012 0.000 1.033 67 S CA 1.635 59.819 58.200 -0.026 0.000 1.011 67 S CB -0.332 62.843 63.200 -0.041 0.000 0.852 67 S HN 0.595 nan 8.310 nan 0.000 0.457 68 R N -0.864 119.630 120.500 -0.010 0.000 2.115 68 R HA -0.045 4.294 4.340 -0.002 0.000 0.230 68 R C 2.201 178.439 176.300 -0.103 0.000 1.111 68 R CA 1.687 57.754 56.100 -0.055 0.000 0.976 68 R CB -0.359 29.899 30.300 -0.070 0.000 0.870 68 R HN 0.552 nan 8.270 nan 0.000 0.445 69 H N 0.140 119.198 119.070 -0.019 0.000 2.395 69 H HA 0.019 4.574 4.556 -0.001 0.000 0.299 69 H C 1.734 177.066 175.328 0.006 0.000 1.070 69 H CA 1.206 57.274 56.048 0.034 0.000 1.356 69 H CB 0.185 30.060 29.762 0.189 0.000 1.401 69 H HN 0.047 nan 8.280 nan 0.000 0.524 70 K N -0.220 120.231 120.400 0.085 0.000 2.147 70 K HA -0.080 4.239 4.320 -0.002 0.000 0.205 70 K C 2.262 178.860 176.600 -0.003 0.000 1.049 70 K CA 1.072 57.379 56.287 0.034 0.000 0.936 70 K CB -0.203 32.307 32.500 0.016 0.000 0.722 70 K HN 0.354 nan 8.250 nan 0.000 0.446 71 G N 0.875 109.659 108.800 -0.026 0.000 2.559 71 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.216 71 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.216 71 G C 1.302 176.158 174.900 -0.073 0.000 1.126 71 G CA 0.237 45.307 45.100 -0.050 0.000 0.778 71 G HN 0.102 nan 8.290 nan 0.000 0.543 72 R N 0.107 120.555 120.500 -0.087 0.000 2.509 72 R HA 0.137 4.476 4.340 -0.002 0.000 0.300 72 R C 0.349 176.601 176.300 -0.081 0.000 0.985 72 R CA -0.452 55.577 56.100 -0.119 0.000 1.092 72 R CB -0.331 29.846 30.300 -0.204 0.000 1.237 72 R HN 0.196 nan 8.270 nan 0.000 0.546 73 N N 0.308 118.984 118.700 -0.040 0.000 2.735 73 N HA -0.142 4.597 4.740 -0.002 0.000 0.248 73 N C -0.920 174.581 175.510 -0.015 0.000 1.083 73 N CA 0.699 53.736 53.050 -0.021 0.000 0.703 73 N CB -1.317 37.153 38.487 -0.028 0.000 1.005 73 N HN -0.020 nan 8.380 nan 0.000 0.550 74 V N -0.457 119.470 119.914 0.022 0.000 2.417 74 V HA 0.849 4.968 4.120 -0.002 0.000 0.291 74 V C 1.110 177.292 176.094 0.146 0.000 1.024 74 V CA 0.068 62.401 62.300 0.055 0.000 0.861 74 V CB 1.838 33.731 31.823 0.116 0.000 0.985 74 V HN 0.387 nan 8.190 nan 0.000 0.436 75 G N 2.533 111.405 108.800 0.121 0.000 3.247 75 G HA2 0.398 4.357 3.960 -0.002 0.000 0.199 75 G HA3 0.398 4.357 3.960 -0.002 0.000 0.199 75 G C 0.803 175.814 174.900 0.186 0.000 1.172 75 G CA 0.449 45.629 45.100 0.135 0.000 0.844 75 G HN 0.481 nan 8.290 nan 0.000 0.619 76 S N 0.349 116.125 115.700 0.128 0.000 2.355 76 S HA -0.055 4.414 4.470 -0.002 0.000 0.222 76 S C 2.736 177.482 174.600 0.242 0.000 1.031 76 S CA 1.661 59.959 58.200 0.163 0.000 0.993 76 S CB -0.604 62.692 63.200 0.160 0.000 0.859 76 S HN 0.872 nan 8.310 nan 0.000 0.453 77 A N 1.828 124.756 122.820 0.180 0.000 1.884 77 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 77 A C 2.058 179.717 177.584 0.126 0.000 1.197 77 A CA 2.077 54.207 52.037 0.155 0.000 0.637 77 A CB -0.836 18.224 19.000 0.100 0.000 0.827 77 A HN 0.473 nan 8.150 nan 0.000 0.450 78 E N -1.017 119.208 120.200 0.042 0.000 2.051 78 E HA -0.123 4.226 4.350 -0.002 0.000 0.192 78 E C 1.631 178.160 176.600 -0.118 0.000 0.991 78 E CA 1.417 57.744 56.400 -0.120 0.000 0.799 78 E CB -0.396 29.063 29.700 -0.402 0.000 0.748 78 E HN 0.678 nan 8.360 nan 0.000 0.449 79 F N 0.125 120.031 119.950 -0.072 0.000 2.234 79 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 79 F C 2.334 178.062 175.800 -0.119 0.000 1.087 79 F CA 1.166 59.093 58.000 -0.122 0.000 1.340 79 F CB -0.066 38.806 39.000 -0.213 0.000 1.031 79 F HN 0.179 nan 8.300 nan 0.000 0.500 80 H N -0.071 119.077 119.070 0.130 0.000 2.353 80 H HA -0.110 4.445 4.556 -0.002 0.000 0.300 80 H C 1.835 177.202 175.328 0.064 0.000 1.090 80 H CA 1.780 57.876 56.048 0.080 0.000 1.327 80 H CB -0.691 29.108 29.762 0.061 0.000 1.383 80 H HN 0.392 nan 8.280 nan 0.000 0.508 81 N N 0.424 119.217 118.700 0.155 0.000 2.104 81 N HA -0.136 4.603 4.740 -0.002 0.000 0.190 81 N C 2.155 177.736 175.510 0.119 0.000 1.024 81 N CA 0.950 54.067 53.050 0.112 0.000 0.853 81 N CB -0.045 38.412 38.487 -0.051 0.000 1.008 81 N HN 0.226 nan 8.380 nan 0.000 0.424 82 A N 1.534 124.398 122.820 0.074 0.000 1.933 82 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 82 A C 2.064 179.745 177.584 0.162 0.000 1.175 82 A CA 1.308 53.432 52.037 0.146 0.000 0.628 82 A CB -0.456 18.532 19.000 -0.018 0.000 0.814 82 A HN 0.205 nan 8.150 nan 0.000 0.444 83 K N -0.349 120.097 120.400 0.077 0.000 2.032 83 K HA -0.161 4.158 4.320 -0.002 0.000 0.209 83 K C 2.217 178.859 176.600 0.071 0.000 1.048 83 K CA 1.326 57.638 56.287 0.042 0.000 0.927 83 K CB -0.350 32.167 32.500 0.029 0.000 0.712 83 K HN 0.398 nan 8.250 nan 0.000 0.441 84 A N 0.758 123.638 122.820 0.100 0.000 1.883 84 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 84 A C 2.467 180.113 177.584 0.104 0.000 1.186 84 A CA 1.865 53.959 52.037 0.095 0.000 0.624 84 A CB -1.065 17.997 19.000 0.102 0.000 0.822 84 A HN 0.578 nan 8.150 nan 0.000 0.444 85 C N -1.485 117.899 119.300 0.139 0.000 2.446 85 C HA -0.036 4.423 4.460 -0.002 0.000 0.277 85 C C 2.519 177.660 174.990 0.252 0.000 1.275 85 C CA 1.057 60.166 59.018 0.152 0.000 1.727 85 C CB -1.413 26.371 27.740 0.072 0.000 2.010 85 C HN 0.651 nan 8.230 nan 0.000 0.486 86 L N 1.731 123.125 121.223 0.285 0.000 2.093 86 L HA 0.018 4.357 4.340 -0.002 0.000 0.208 86 L C 2.559 179.478 176.870 0.082 0.000 1.085 86 L CA 2.098 57.008 54.840 0.117 0.000 0.755 86 L CB -0.915 41.010 42.059 -0.224 0.000 0.904 86 L HN 0.269 nan 8.230 nan 0.000 0.435 87 A N -0.614 122.249 122.820 0.071 0.000 1.902 87 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 87 A C 2.303 179.937 177.584 0.083 0.000 1.181 87 A CA 1.870 53.947 52.037 0.066 0.000 0.623 87 A CB -0.445 18.584 19.000 0.048 0.000 0.818 87 A HN 0.489 nan 8.150 nan 0.000 0.443 88 K N -0.209 120.243 120.400 0.087 0.000 2.026 88 K HA -0.069 4.250 4.320 -0.002 0.000 0.208 88 K C 2.334 178.998 176.600 0.106 0.000 1.048 88 K CA 1.185 57.520 56.287 0.079 0.000 0.929 88 K CB -0.363 32.176 32.500 0.064 0.000 0.713 88 K HN 0.430 nan 8.250 nan 0.000 0.439 89 A N 1.184 124.093 122.820 0.150 0.000 1.902 89 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 89 A C 2.452 180.185 177.584 0.248 0.000 1.181 89 A CA 1.570 53.735 52.037 0.213 0.000 0.623 89 A CB -1.059 18.084 19.000 0.237 0.000 0.818 89 A HN 0.423 nan 8.150 nan 0.000 0.443 90 C N -1.363 118.054 119.300 0.196 0.000 2.432 90 C HA -0.073 4.386 4.460 -0.002 0.000 0.277 90 C C 3.313 178.389 174.990 0.143 0.000 1.249 90 C CA 1.460 60.596 59.018 0.197 0.000 1.725 90 C CB -1.122 26.736 27.740 0.196 0.000 2.028 90 C HN 0.682 nan 8.230 nan 0.000 0.477 91 S N 0.573 116.336 115.700 0.105 0.000 2.382 91 S HA -0.126 4.343 4.470 -0.002 0.000 0.228 91 S C 1.978 176.596 174.600 0.030 0.000 1.027 91 S CA 1.535 59.772 58.200 0.061 0.000 0.991 91 S CB -0.333 62.896 63.200 0.048 0.000 0.823 91 S HN 0.609 nan 8.310 nan 0.000 0.469 92 A N 0.152 122.989 122.820 0.028 0.000 2.070 92 A HA -0.080 4.239 4.320 -0.002 0.000 0.220 92 A C 1.658 179.091 177.584 -0.252 0.000 1.159 92 A CA 1.286 53.270 52.037 -0.089 0.000 0.656 92 A CB -0.591 18.361 19.000 -0.081 0.000 0.800 92 A HN 0.772 nan 8.150 nan 0.000 0.453 93 H N -1.646 117.418 119.070 -0.010 0.000 2.592 93 H HA 0.257 4.812 4.556 -0.001 0.000 0.279 93 H C 1.450 176.737 175.328 -0.068 0.000 1.089 93 H CA 0.324 56.345 56.048 -0.045 0.000 1.150 93 H CB 0.138 29.860 29.762 -0.067 0.000 1.575 93 H HN 0.575 nan 8.280 nan 0.000 0.547 94 G N 1.744 110.558 108.800 0.024 0.000 2.321 94 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.287 94 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.287 94 G C 0.392 175.284 174.900 -0.012 0.000 1.018 94 G CA 0.486 45.588 45.100 0.004 0.000 0.855 94 G HN 0.621 nan 8.290 nan 0.000 0.507 95 A N -0.155 122.661 122.820 -0.006 0.000 2.293 95 A HA 0.857 5.176 4.320 -0.002 0.000 0.302 95 A C -1.534 176.098 177.584 0.080 0.000 1.119 95 A CA -1.404 50.588 52.037 -0.075 0.000 0.823 95 A CB 0.809 19.668 19.000 -0.235 0.000 1.097 95 A HN 0.191 nan 8.150 nan 0.000 0.491 96 P HA 0.053 nan 4.420 nan 0.000 0.268 96 P C -0.389 177.076 177.300 0.275 0.000 1.205 96 P CA -0.170 63.062 63.100 0.220 0.000 0.771 96 P CB 0.400 32.261 31.700 0.269 0.000 0.858 97 D N 1.973 122.484 120.400 0.185 0.000 2.443 97 D HA -0.005 4.634 4.640 -0.002 0.000 0.239 97 D C 0.189 176.569 176.300 0.132 0.000 1.136 97 D CA 0.189 54.274 54.000 0.142 0.000 0.879 97 D CB 0.672 41.529 40.800 0.095 0.000 1.195 97 D HN 0.309 nan 8.370 nan 0.000 0.443 98 L N 3.288 124.533 121.223 0.036 0.000 2.965 98 L HA 0.224 4.563 4.340 -0.002 0.000 0.254 98 L C 2.120 178.890 176.870 -0.167 0.000 1.220 98 L CA -0.336 54.448 54.840 -0.093 0.000 1.023 98 L CB 0.670 42.598 42.059 -0.219 0.000 1.355 98 L HN 0.562 nan 8.230 nan 0.000 0.545 99 G N -0.689 108.054 108.800 -0.096 0.000 2.442 99 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.219 99 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.219 99 G C 1.169 175.947 174.900 -0.203 0.000 1.141 99 G CA 0.838 45.846 45.100 -0.154 0.000 0.763 99 G HN 0.442 nan 8.290 nan 0.000 0.554 100 H N 0.437 119.465 119.070 -0.071 0.000 2.387 100 H HA 0.150 4.705 4.556 -0.002 0.000 0.299 100 H C 2.846 178.062 175.328 -0.186 0.000 1.090 100 H CA 1.199 57.231 56.048 -0.027 0.000 1.332 100 H CB 0.072 29.923 29.762 0.150 0.000 1.386 100 H HN 0.421 nan 8.280 nan 0.000 0.516 101 A N 0.861 123.355 122.820 -0.544 0.000 1.898 101 A HA -0.128 4.191 4.320 -0.002 0.000 0.216 101 A C 2.056 179.442 177.584 -0.330 0.000 1.181 101 A CA 1.350 52.843 52.037 -0.907 0.000 0.620 101 A CB -0.273 17.778 19.000 -1.582 0.000 0.819 101 A HN 0.251 nan 8.150 nan 0.000 0.442 102 I N 0.636 121.049 120.570 -0.263 0.000 2.315 102 I HA -0.163 4.006 4.170 -0.002 0.000 0.248 102 I C 1.651 177.675 176.117 -0.155 0.000 1.117 102 I CA 1.292 62.498 61.300 -0.157 0.000 1.404 102 I CB -1.619 36.316 38.000 -0.107 0.000 1.071 102 I HN 0.254 nan 8.210 nan 0.000 0.419 103 D N 1.206 121.528 120.400 -0.130 0.000 2.149 103 D HA -0.179 4.460 4.640 -0.002 0.000 0.198 103 D C 1.741 178.000 176.300 -0.068 0.000 0.990 103 D CA 1.203 55.146 54.000 -0.095 0.000 0.839 103 D CB -0.180 40.587 40.800 -0.056 0.000 0.948 103 D HN 0.302 nan 8.370 nan 0.000 0.460 104 D N 0.256 120.645 120.400 -0.019 0.000 2.097 104 D HA -0.090 4.549 4.640 -0.002 0.000 0.195 104 D C 2.314 178.635 176.300 0.035 0.000 0.989 104 D CA 0.446 54.472 54.000 0.043 0.000 0.827 104 D CB -0.284 40.599 40.800 0.139 0.000 0.966 104 D HN 0.282 nan 8.370 nan 0.000 0.456 105 I N 0.498 121.025 120.570 -0.071 0.000 2.179 105 I HA -0.227 3.942 4.170 -0.002 0.000 0.242 105 I C 2.457 178.417 176.117 -0.261 0.000 1.088 105 I CA 0.655 61.830 61.300 -0.209 0.000 1.357 105 I CB -0.171 37.515 38.000 -0.523 0.000 1.051 105 I HN -0.038 nan 8.210 nan 0.000 0.409 106 L N 0.505 121.564 121.223 -0.274 0.000 2.127 106 L HA -0.217 4.122 4.340 -0.002 0.000 0.211 106 L C 2.765 179.538 176.870 -0.161 0.000 1.089 106 L CA 1.630 56.327 54.840 -0.239 0.000 0.757 106 L CB -0.556 41.346 42.059 -0.261 0.000 0.899 106 L HN 0.409 nan 8.230 nan 0.000 0.434 107 S N -1.496 114.099 115.700 -0.175 0.000 2.469 107 S HA -0.220 4.249 4.470 -0.002 0.000 0.238 107 S C 1.381 175.748 174.600 -0.389 0.000 0.998 107 S CA 1.172 59.216 58.200 -0.261 0.000 0.957 107 S CB -0.516 62.499 63.200 -0.309 0.000 0.764 107 S HN 0.581 nan 8.310 nan 0.000 0.514 108 H N -0.180 118.831 119.070 -0.097 0.000 2.652 108 H HA 0.534 5.089 4.556 -0.001 0.000 0.274 108 H C 0.311 175.582 175.328 -0.096 0.000 1.021 108 H CA -0.294 55.703 56.048 -0.085 0.000 1.187 108 H CB 0.250 29.959 29.762 -0.089 0.000 1.505 108 H HN 0.300 nan 8.280 nan 0.000 0.530 109 L N 0.000 121.197 121.223 -0.044 0.000 2.949 109 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 109 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 109 L CB 0.000 41.999 42.059 -0.099 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502