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 3e2h_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVTQPDARVT VSEGASLQLR cKYSYSATPY LFWYVQYPRQ GPQLLLKYYS DATA SEQUENCE GDPVVQGVNG FEAEFSKSNS SFHLRKASVH RSDSAVYFcA VSXXXXXLER DATA SEQUENCE PYLTFGSGTK VIVL 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 0.000 174.717 174.600 0.195 0.000 1.055 2 S CA 0.000 58.299 58.200 0.166 0.000 1.107 2 S CB 0.000 63.247 63.200 0.078 0.000 0.593 3 V N 2.950 122.979 119.914 0.192 0.000 2.881 3 V HA 0.916 5.036 4.120 0.001 0.000 0.303 3 V C -0.048 176.140 176.094 0.155 0.000 1.070 3 V CA -0.019 62.395 62.300 0.190 0.000 1.074 3 V CB 1.108 33.018 31.823 0.144 0.000 1.012 3 V HN 0.915 nan 8.190 nan 0.000 0.482 4 T N 3.446 118.102 114.554 0.169 0.000 3.143 4 T HA 0.437 4.787 4.350 0.001 0.000 0.312 4 T C -0.762 174.044 174.700 0.178 0.000 0.986 4 T CA -0.480 61.711 62.100 0.153 0.000 1.024 4 T CB 1.037 69.982 68.868 0.128 0.000 1.030 4 T HN 0.807 nan 8.240 nan 0.000 0.448 5 Q N 3.684 123.593 119.800 0.181 0.000 2.360 5 Q HA 0.260 4.601 4.340 0.001 0.000 0.254 5 Q C -1.363 174.734 176.000 0.161 0.000 0.975 5 Q CA -2.315 53.612 55.803 0.207 0.000 0.912 5 Q CB 1.805 30.691 28.738 0.246 0.000 1.212 5 Q HN 0.410 nan 8.270 nan 0.000 0.452 6 P HA -0.190 nan 4.420 nan 0.000 0.215 6 P C -0.436 176.915 177.300 0.086 0.000 1.157 6 P CA 1.357 64.518 63.100 0.101 0.000 0.874 6 P CB 0.290 32.043 31.700 0.087 0.000 0.790 7 D N -0.592 119.860 120.400 0.086 0.000 2.233 7 D HA 0.361 5.002 4.640 0.001 0.000 0.240 7 D C 0.799 177.149 176.300 0.084 0.000 1.074 7 D CA -0.389 53.652 54.000 0.068 0.000 0.838 7 D CB 1.739 42.565 40.800 0.044 0.000 1.124 7 D HN 0.052 nan 8.370 nan 0.000 0.475 8 A N 3.022 125.887 122.820 0.074 0.000 2.044 8 A HA 0.042 4.363 4.320 0.001 0.000 0.213 8 A C 1.134 178.754 177.584 0.061 0.000 1.169 8 A CA 0.487 52.571 52.037 0.078 0.000 0.724 8 A CB 0.193 19.239 19.000 0.075 0.000 0.840 8 A HN 0.349 nan 8.150 nan 0.000 0.463 9 R N -0.352 120.177 120.500 0.048 0.000 2.435 9 R HA 0.563 4.903 4.340 0.001 0.000 0.308 9 R C -2.064 174.253 176.300 0.028 0.000 0.975 9 R CA -0.023 56.100 56.100 0.038 0.000 0.867 9 R CB 1.565 31.884 30.300 0.032 0.000 1.171 9 R HN 0.011 nan 8.270 nan 0.000 0.470 10 V N 3.769 123.698 119.914 0.025 0.000 2.525 10 V HA 0.518 4.639 4.120 0.001 0.000 0.299 10 V C -0.729 175.367 176.094 0.004 0.000 1.034 10 V CA -0.541 61.764 62.300 0.007 0.000 0.863 10 V CB 2.345 34.164 31.823 -0.006 0.000 0.999 10 V HN 0.823 nan 8.190 nan 0.000 0.423 11 T N 4.404 118.957 114.554 -0.003 0.000 2.861 11 T HA 0.748 5.099 4.350 0.001 0.000 0.287 11 T C -0.660 174.030 174.700 -0.017 0.000 1.003 11 T CA -0.526 61.571 62.100 -0.004 0.000 0.977 11 T CB 1.831 70.701 68.868 0.003 0.000 0.996 11 T HN 0.762 nan 8.240 nan 0.000 0.448 12 V N -0.016 119.885 119.914 -0.022 0.000 3.007 12 V HA 0.800 4.920 4.120 0.001 0.000 0.311 12 V C -0.003 176.072 176.094 -0.032 0.000 1.120 12 V CA -0.948 61.333 62.300 -0.032 0.000 0.980 12 V CB 2.003 33.798 31.823 -0.047 0.000 1.033 12 V HN 0.755 nan 8.190 nan 0.000 0.429 13 S N 1.335 117.013 115.700 -0.036 0.000 2.576 13 S HA 0.200 4.671 4.470 0.001 0.000 0.276 13 S C 0.205 174.773 174.600 -0.053 0.000 1.339 13 S CA -0.111 58.065 58.200 -0.041 0.000 1.039 13 S CB 0.420 63.597 63.200 -0.038 0.000 0.902 13 S HN 0.960 nan 8.310 nan 0.000 0.516 14 E N 0.690 120.849 120.200 -0.068 0.000 2.585 14 E HA 0.166 4.516 4.350 0.001 0.000 0.252 14 E C 1.172 177.719 176.600 -0.089 0.000 0.981 14 E CA 0.865 57.204 56.400 -0.101 0.000 0.943 14 E CB -0.156 29.454 29.700 -0.151 0.000 0.923 14 E HN 0.906 nan 8.360 nan 0.000 0.486 15 G N 2.699 111.453 108.800 -0.076 0.000 2.308 15 G HA2 -0.295 3.665 3.960 0.001 0.000 0.221 15 G HA3 -0.295 3.665 3.960 0.001 0.000 0.221 15 G C 0.393 175.261 174.900 -0.053 0.000 1.032 15 G CA -0.055 45.013 45.100 -0.053 0.000 0.623 15 G HN 0.887 nan 8.290 nan 0.000 0.506 16 A N 0.602 123.388 122.820 -0.057 0.000 2.429 16 A HA 0.683 5.003 4.320 0.001 0.000 0.242 16 A C 0.961 178.500 177.584 -0.074 0.000 1.088 16 A CA 1.202 53.204 52.037 -0.059 0.000 0.784 16 A CB 0.254 19.222 19.000 -0.053 0.000 1.038 16 A HN 1.137 nan 8.150 nan 0.000 0.501 17 S N -0.927 114.726 115.700 -0.078 0.000 2.617 17 S HA 0.511 4.981 4.470 0.001 0.000 0.269 17 S C -0.438 174.097 174.600 -0.107 0.000 1.292 17 S CA -0.203 57.938 58.200 -0.100 0.000 1.010 17 S CB 0.853 63.999 63.200 -0.091 0.000 0.944 17 S HN 0.763 nan 8.310 nan 0.000 0.536 18 L N 2.029 123.168 121.223 -0.140 0.000 2.422 18 L HA 0.545 4.885 4.340 0.001 0.000 0.264 18 L C -1.419 175.350 176.870 -0.169 0.000 0.984 18 L CA -0.096 54.655 54.840 -0.149 0.000 0.819 18 L CB 1.821 43.779 42.059 -0.168 0.000 1.330 18 L HN 0.667 nan 8.230 nan 0.000 0.410 19 Q N 5.445 125.148 119.800 -0.163 0.000 2.263 19 Q HA 0.556 4.896 4.340 0.001 0.000 0.262 19 Q C -1.728 174.157 176.000 -0.191 0.000 0.984 19 Q CA -0.542 55.154 55.803 -0.178 0.000 0.813 19 Q CB 2.577 31.233 28.738 -0.138 0.000 1.299 19 Q HN 0.609 nan 8.270 nan 0.000 0.428 20 L N 2.750 123.824 121.223 -0.247 0.000 2.294 20 L HA 0.560 4.900 4.340 0.001 0.000 0.283 20 L C 0.184 177.047 176.870 -0.013 0.000 1.015 20 L CA -0.680 54.062 54.840 -0.163 0.000 0.831 20 L CB 1.063 42.963 42.059 -0.265 0.000 1.217 20 L HN 0.380 nan 8.230 nan 0.000 0.420 21 R N 1.360 121.842 120.500 -0.029 0.000 2.801 21 R HA 0.510 4.851 4.340 0.001 0.000 0.273 21 R C -0.560 176.011 176.300 0.452 0.000 1.080 21 R CA -0.138 55.950 56.100 -0.021 0.000 1.197 21 R CB 1.142 31.266 30.300 -0.293 0.000 1.109 21 R HN 0.633 nan 8.270 nan 0.000 0.535 22 c N 0.711 119.695 118.600 0.640 0.000 3.178 22 c HA 0.302 4.873 4.570 0.001 0.000 0.428 22 c C -1.483 172.897 174.090 0.483 0.000 0.967 22 c CA -0.738 55.902 56.329 0.517 0.000 1.205 22 c CB 0.928 43.738 42.510 0.500 0.000 1.584 22 c HN 0.824 nan 8.230 nan 0.000 0.591 23 K N 3.457 124.071 120.400 0.357 0.000 2.324 23 K HA 0.734 5.055 4.320 0.001 0.000 0.253 23 K C -1.495 175.293 176.600 0.313 0.000 0.932 23 K CA -0.472 56.000 56.287 0.308 0.000 0.799 23 K CB 1.685 34.300 32.500 0.193 0.000 1.154 23 K HN 0.668 nan 8.250 nan 0.000 0.425 24 Y N -0.672 119.730 120.300 0.170 0.000 2.376 24 Y HA 0.481 5.031 4.550 0.001 0.000 0.340 24 Y C -0.583 175.434 175.900 0.195 0.000 0.965 24 Y CA -1.388 56.820 58.100 0.180 0.000 1.078 24 Y CB 1.480 40.034 38.460 0.156 0.000 1.193 24 Y HN 0.363 nan 8.280 nan 0.000 0.452 25 S N 3.952 119.742 115.700 0.151 0.000 2.512 25 S HA 0.549 5.019 4.470 0.001 0.000 0.291 25 S C -1.365 173.324 174.600 0.148 0.000 1.151 25 S CA -0.475 57.747 58.200 0.037 0.000 1.120 25 S CB -0.561 62.648 63.200 0.014 0.000 1.029 25 S HN 0.665 nan 8.310 nan 0.000 0.485 26 Y N 0.695 121.017 120.300 0.038 0.000 2.545 26 Y HA 0.423 4.974 4.550 0.001 0.000 0.348 26 Y C 1.394 177.339 175.900 0.075 0.000 1.002 26 Y CA -0.868 57.302 58.100 0.116 0.000 1.039 26 Y CB 2.146 40.755 38.460 0.247 0.000 1.271 26 Y HN 0.516 nan 8.280 nan 0.000 0.467 27 S N 1.005 116.795 115.700 0.150 0.000 2.419 27 S HA 0.090 4.560 4.470 0.001 0.000 0.235 27 S C 0.413 175.107 174.600 0.156 0.000 1.019 27 S CA 1.380 59.643 58.200 0.105 0.000 0.982 27 S CB -0.135 63.103 63.200 0.064 0.000 0.789 27 S HN 0.676 nan 8.310 nan 0.000 0.490 28 A N 0.400 123.370 122.820 0.250 0.000 2.594 28 A HA 0.583 4.903 4.320 0.001 0.000 0.307 28 A C -0.629 177.082 177.584 0.212 0.000 1.203 28 A CA -0.712 51.443 52.037 0.196 0.000 0.644 28 A CB -0.085 18.987 19.000 0.119 0.000 1.349 28 A HN 0.167 nan 8.150 nan 0.000 0.510 29 T N 1.804 116.416 114.554 0.097 0.000 2.765 29 T HA 0.461 4.811 4.350 0.001 0.000 0.284 29 T C -1.924 172.608 174.700 -0.280 0.000 0.946 29 T CA -0.340 61.730 62.100 -0.051 0.000 1.185 29 T CB -0.251 68.556 68.868 -0.102 0.000 0.887 29 T HN 0.539 nan 8.240 nan 0.000 0.532 30 P HA 0.433 nan 4.420 nan 0.000 0.325 30 P C -1.310 175.541 177.300 -0.748 0.000 1.298 30 P CA -0.988 61.795 63.100 -0.527 0.000 0.771 30 P CB 0.987 32.328 31.700 -0.598 0.000 1.389 31 Y N -0.739 119.293 120.300 -0.447 0.000 2.328 31 Y HA 0.440 4.991 4.550 0.000 0.000 0.333 31 Y C 0.199 175.762 175.900 -0.561 0.000 0.958 31 Y CA -0.550 57.259 58.100 -0.485 0.000 1.167 31 Y CB 1.188 39.502 38.460 -0.243 0.000 1.151 31 Y HN -0.027 nan 8.280 nan 0.000 0.470 32 L N 4.658 125.434 121.223 -0.745 0.000 2.317 32 L HA 0.650 4.991 4.340 0.001 0.000 0.281 32 L C -1.005 175.453 176.870 -0.687 0.000 1.024 32 L CA -0.628 53.762 54.840 -0.749 0.000 0.810 32 L CB 0.937 42.204 42.059 -1.320 0.000 1.240 32 L HN 0.416 nan 8.230 nan 0.000 0.427 33 F N 0.010 119.985 119.950 0.041 0.000 2.654 33 F HA 0.551 5.079 4.527 0.000 0.000 0.334 33 F C -0.880 175.111 175.800 0.319 0.000 1.078 33 F CA -1.057 57.123 58.000 0.301 0.000 0.986 33 F CB 1.524 40.754 39.000 0.383 0.000 1.362 33 F HN 0.301 nan 8.300 nan 0.000 0.498 34 W N 1.027 122.682 121.300 0.593 0.000 2.631 34 W HA 0.508 5.169 4.660 0.001 0.000 0.321 34 W C -1.729 174.954 176.519 0.273 0.000 1.004 34 W CA -0.421 57.171 57.345 0.411 0.000 1.291 34 W CB 1.162 30.746 29.460 0.207 0.000 1.300 34 W HN 0.236 nan 8.180 nan 0.000 0.422 35 Y N 2.594 123.146 120.300 0.419 0.000 2.342 35 Y HA 0.568 5.119 4.550 0.001 0.000 0.334 35 Y C 0.049 175.979 175.900 0.051 0.000 1.067 35 Y CA -0.985 57.242 58.100 0.211 0.000 1.128 35 Y CB 1.641 40.197 38.460 0.161 0.000 1.200 35 Y HN 0.069 nan 8.280 nan 0.000 0.464 36 V N 4.834 124.705 119.914 -0.071 0.000 2.483 36 V HA 0.477 4.597 4.120 0.001 0.000 0.295 36 V C -1.023 174.757 176.094 -0.523 0.000 1.035 36 V CA -0.496 61.470 62.300 -0.556 0.000 0.896 36 V CB 1.681 33.011 31.823 -0.823 0.000 0.986 36 V HN 0.871 nan 8.190 nan 0.000 0.447 37 Q N 5.022 124.446 119.800 -0.628 0.000 2.341 37 Q HA 0.427 4.768 4.340 0.001 0.000 0.268 37 Q C -2.037 173.704 176.000 -0.432 0.000 1.013 37 Q CA -0.655 54.924 55.803 -0.374 0.000 0.798 37 Q CB 1.421 30.102 28.738 -0.096 0.000 1.253 37 Q HN 0.801 nan 8.270 nan 0.000 0.457 38 Y N 4.865 125.106 120.300 -0.097 0.000 2.383 38 Y HA 0.303 4.854 4.550 0.001 0.000 0.344 38 Y C -1.929 173.950 175.900 -0.035 0.000 0.986 38 Y CA -2.312 55.746 58.100 -0.070 0.000 1.175 38 Y CB 0.704 39.140 38.460 -0.041 0.000 1.152 38 Y HN 0.622 nan 8.280 nan 0.000 0.511 39 P HA -0.212 nan 4.420 nan 0.000 0.264 39 P C 0.185 177.526 177.300 0.067 0.000 1.139 39 P CA 0.928 64.071 63.100 0.072 0.000 0.754 39 P CB 0.306 32.048 31.700 0.069 0.000 0.737 40 R N -0.225 120.302 120.500 0.046 0.000 3.776 40 R HA -0.208 4.132 4.340 0.001 0.000 0.312 40 R C -0.338 175.987 176.300 0.041 0.000 1.181 40 R CA 1.427 57.549 56.100 0.036 0.000 0.836 40 R CB -1.976 28.343 30.300 0.032 0.000 1.324 40 R HN 0.637 nan 8.270 nan 0.000 0.501 41 Q N -2.343 117.486 119.800 0.048 0.000 2.553 41 Q HA 0.633 4.974 4.340 0.001 0.000 0.293 41 Q C 0.175 176.195 176.000 0.034 0.000 1.038 41 Q CA -0.723 55.111 55.803 0.051 0.000 0.777 41 Q CB 1.779 30.570 28.738 0.089 0.000 1.487 41 Q HN 0.217 nan 8.270 nan 0.000 0.426 42 G N 0.719 109.539 108.800 0.033 0.000 2.562 42 G HA2 0.488 4.449 3.960 0.001 0.000 0.275 42 G HA3 0.488 4.449 3.960 0.001 0.000 0.275 42 G C -2.543 172.373 174.900 0.026 0.000 1.196 42 G CA -0.891 44.219 45.100 0.015 0.000 0.908 42 G HN 0.244 nan 8.290 nan 0.000 0.524 43 P HA 0.183 nan 4.420 nan 0.000 0.271 43 P C -0.509 176.919 177.300 0.214 0.000 1.218 43 P CA 0.046 63.197 63.100 0.084 0.000 0.780 43 P CB 0.776 32.466 31.700 -0.016 0.000 0.901 44 Q N 0.896 120.796 119.800 0.167 0.000 2.365 44 Q HA 0.428 4.769 4.340 0.001 0.000 0.269 44 Q C -0.980 174.911 176.000 -0.182 0.000 1.061 44 Q CA -1.165 54.678 55.803 0.067 0.000 0.816 44 Q CB 1.729 30.475 28.738 0.014 0.000 1.325 44 Q HN 0.273 nan 8.270 nan 0.000 0.446 45 L N 3.812 124.773 121.223 -0.437 0.000 2.485 45 L HA 0.020 4.360 4.340 0.001 0.000 0.279 45 L C 0.126 176.820 176.870 -0.293 0.000 1.124 45 L CA 0.516 54.881 54.840 -0.791 0.000 0.888 45 L CB 0.143 41.893 42.059 -0.515 0.000 1.217 45 L HN 0.770 nan 8.230 nan 0.000 0.464 46 L N 5.933 127.035 121.223 -0.203 0.000 2.068 46 L HA 0.259 4.600 4.340 0.001 0.000 0.204 46 L C 0.034 176.909 176.870 0.008 0.000 1.076 46 L CA 1.322 56.113 54.840 -0.082 0.000 0.753 46 L CB -0.013 41.964 42.059 -0.137 0.000 0.910 46 L HN 0.705 nan 8.230 nan 0.000 0.439 47 L N -3.502 117.777 121.223 0.094 0.000 2.775 47 L HA 0.552 4.893 4.340 0.001 0.000 0.263 47 L C -1.189 175.821 176.870 0.233 0.000 1.017 47 L CA -1.152 53.774 54.840 0.142 0.000 0.891 47 L CB 1.376 43.525 42.059 0.149 0.000 1.482 47 L HN 0.109 nan 8.230 nan 0.000 0.410 48 K N -0.170 120.313 120.400 0.139 0.000 2.509 48 K HA 0.760 5.081 4.320 0.001 0.000 0.266 48 K C -1.994 174.580 176.600 -0.044 0.000 0.987 48 K CA -0.874 55.398 56.287 -0.024 0.000 0.868 48 K CB 2.462 34.794 32.500 -0.279 0.000 1.421 48 K HN 0.771 nan 8.250 nan 0.000 0.444 49 Y N 1.867 121.913 120.300 -0.423 0.000 2.344 49 Y HA 0.322 4.872 4.550 0.000 0.000 0.328 49 Y C -1.144 174.502 175.900 -0.424 0.000 1.067 49 Y CA -0.833 57.046 58.100 -0.368 0.000 1.247 49 Y CB 0.560 38.868 38.460 -0.253 0.000 1.113 49 Y HN 0.698 nan 8.280 nan 0.000 0.465 50 Y N 2.304 122.106 120.300 -0.830 0.000 2.222 50 Y HA 0.318 4.868 4.550 0.000 0.000 0.290 50 Y C 0.951 176.166 175.900 -1.140 0.000 1.123 50 Y CA 0.492 58.124 58.100 -0.780 0.000 1.120 50 Y CB -0.208 38.111 38.460 -0.235 0.000 1.060 50 Y HN 0.501 nan 8.280 nan 0.000 0.508 51 S N -1.256 114.128 115.700 -0.527 0.000 2.542 51 S HA 0.688 5.158 4.470 0.001 0.000 0.276 51 S C -0.279 174.367 174.600 0.077 0.000 1.148 51 S CA -0.183 57.855 58.200 -0.271 0.000 0.886 51 S CB 1.759 64.867 63.200 -0.154 0.000 1.109 51 S HN 1.006 nan 8.310 nan 0.000 0.458 52 G N 1.934 110.885 108.800 0.251 0.000 2.250 52 G HA2 0.044 4.004 3.960 0.001 0.000 0.189 52 G HA3 0.044 4.004 3.960 0.001 0.000 0.189 52 G C -1.196 173.854 174.900 0.249 0.000 1.298 52 G CA -0.160 45.067 45.100 0.212 0.000 1.246 52 G HN 0.996 nan 8.290 nan 0.000 0.513 53 D N 2.932 123.439 120.400 0.178 0.000 2.520 53 D HA 0.207 4.847 4.640 0.001 0.000 0.243 53 D C -0.547 175.811 176.300 0.097 0.000 1.160 53 D CA -0.402 53.671 54.000 0.122 0.000 0.877 53 D CB 1.338 42.193 40.800 0.090 0.000 1.150 53 D HN 0.142 nan 8.370 nan 0.000 0.494 54 P HA -0.054 nan 4.420 nan 0.000 0.239 54 P C -0.016 177.274 177.300 -0.017 0.000 1.184 54 P CA 0.171 63.255 63.100 -0.027 0.000 0.760 54 P CB 0.338 32.038 31.700 -0.001 0.000 0.884 55 V N 2.113 122.038 119.914 0.018 0.000 2.326 55 V HA 0.190 4.310 4.120 0.001 0.000 0.281 55 V C 0.433 176.560 176.094 0.055 0.000 1.015 55 V CA -0.917 61.398 62.300 0.024 0.000 0.823 55 V CB 1.812 33.641 31.823 0.011 0.000 1.009 55 V HN -0.094 nan 8.190 nan 0.000 0.436 56 V N 2.371 122.331 119.914 0.076 0.000 2.630 56 V HA 0.687 4.808 4.120 0.001 0.000 0.305 56 V C -0.275 175.857 176.094 0.064 0.000 1.046 56 V CA -0.696 61.666 62.300 0.103 0.000 0.934 56 V CB 1.821 33.761 31.823 0.195 0.000 1.003 56 V HN 0.645 nan 8.190 nan 0.000 0.451 57 Q N 1.462 121.299 119.800 0.062 0.000 2.212 57 Q HA 0.814 5.155 4.340 0.001 0.000 0.238 57 Q C 0.139 176.183 176.000 0.073 0.000 0.955 57 Q CA 0.259 56.094 55.803 0.054 0.000 0.906 57 Q CB 1.876 30.640 28.738 0.042 0.000 1.215 57 Q HN 1.247 nan 8.270 nan 0.000 0.478 58 G N -0.950 107.905 108.800 0.092 0.000 2.692 58 G HA2 0.472 4.432 3.960 0.001 0.000 0.291 58 G HA3 0.472 4.432 3.960 0.001 0.000 0.291 58 G C -1.073 173.909 174.900 0.136 0.000 1.423 58 G CA -0.668 44.500 45.100 0.114 0.000 0.843 58 G HN 0.329 nan 8.290 nan 0.000 0.486 59 V N 1.076 121.065 119.914 0.125 0.000 2.673 59 V HA 0.151 4.272 4.120 0.001 0.000 0.303 59 V C 0.448 176.678 176.094 0.226 0.000 1.046 59 V CA 0.005 62.385 62.300 0.132 0.000 1.126 59 V CB 0.444 32.329 31.823 0.104 0.000 0.934 59 V HN 0.900 nan 8.190 nan 0.000 0.487 60 N N 2.613 121.411 118.700 0.164 0.000 2.725 60 N HA -0.123 4.617 4.740 0.001 0.000 0.256 60 N C 0.818 176.372 175.510 0.072 0.000 1.087 60 N CA 1.137 54.282 53.050 0.159 0.000 0.690 60 N CB -1.336 37.321 38.487 0.284 0.000 0.891 60 N HN 1.638 nan 8.380 nan 0.000 0.553 61 G N -0.548 108.251 108.800 -0.002 0.000 2.450 61 G HA2 -0.313 3.648 3.960 0.001 0.000 0.302 61 G HA3 -0.313 3.648 3.960 0.001 0.000 0.302 61 G C -0.183 174.578 174.900 -0.231 0.000 0.957 61 G CA 0.480 45.516 45.100 -0.107 0.000 1.005 61 G HN 0.470 nan 8.290 nan 0.000 0.514 62 F N 0.191 120.114 119.950 -0.045 0.000 2.469 62 F HA 0.603 5.131 4.527 0.001 0.000 0.332 62 F C 0.471 176.215 175.800 -0.094 0.000 1.103 62 F CA -0.796 57.152 58.000 -0.087 0.000 0.979 62 F CB 1.756 40.715 39.000 -0.068 0.000 1.137 62 F HN 0.445 nan 8.300 nan 0.000 0.463 63 E N 2.292 122.541 120.200 0.082 0.000 2.366 63 E HA 0.856 5.206 4.350 0.001 0.000 0.278 63 E C -2.026 174.511 176.600 -0.105 0.000 0.923 63 E CA -1.327 55.070 56.400 -0.006 0.000 0.761 63 E CB 2.140 31.825 29.700 -0.026 0.000 1.231 63 E HN 0.612 nan 8.360 nan 0.000 0.443 64 A N 1.836 124.562 122.820 -0.156 0.000 2.454 64 A HA 0.596 4.917 4.320 0.001 0.000 0.302 64 A C -1.183 176.274 177.584 -0.211 0.000 1.079 64 A CA -0.730 51.115 52.037 -0.321 0.000 0.731 64 A CB 1.993 20.566 19.000 -0.712 0.000 1.299 64 A HN 0.686 nan 8.150 nan 0.000 0.413 65 E N 0.817 120.921 120.200 -0.159 0.000 2.199 65 E HA 0.529 4.880 4.350 0.001 0.000 0.269 65 E C -1.779 174.898 176.600 0.128 0.000 0.899 65 E CA -0.507 55.880 56.400 -0.021 0.000 0.772 65 E CB 1.291 30.973 29.700 -0.030 0.000 1.155 65 E HN 0.532 nan 8.360 nan 0.000 0.408 66 F N 3.111 123.069 119.950 0.013 0.000 2.421 66 F HA 0.490 5.017 4.527 0.000 0.000 0.337 66 F C -0.792 174.986 175.800 -0.037 0.000 1.105 66 F CA -0.685 57.333 58.000 0.031 0.000 1.049 66 F CB 1.762 40.480 39.000 -0.471 0.000 1.139 66 F HN 0.225 nan 8.300 nan 0.000 0.479 67 S N 5.445 120.602 115.700 -0.905 0.000 2.775 67 S HA 0.266 4.736 4.470 0.001 0.000 0.277 67 S C 0.382 174.577 174.600 -0.676 0.000 1.156 67 S CA -0.730 56.978 58.200 -0.818 0.000 1.081 67 S CB 1.050 64.049 63.200 -0.334 0.000 1.054 67 S HN 0.843 nan 8.310 nan 0.000 0.482 68 K N 3.552 123.508 120.400 -0.741 0.000 2.155 68 K HA -0.015 4.305 4.320 0.001 0.000 0.203 68 K C 1.906 178.471 176.600 -0.057 0.000 1.052 68 K CA 2.329 58.560 56.287 -0.094 0.000 0.948 68 K CB -0.549 32.005 32.500 0.090 0.000 0.728 68 K HN 0.634 nan 8.250 nan 0.000 0.448 69 S N 0.382 116.008 115.700 -0.124 0.000 2.354 69 S HA -0.195 4.275 4.470 0.001 0.000 0.219 69 S C 1.938 176.498 174.600 -0.068 0.000 1.035 69 S CA 1.649 59.802 58.200 -0.078 0.000 1.037 69 S CB -0.891 62.258 63.200 -0.084 0.000 0.956 69 S HN 0.500 nan 8.310 nan 0.000 0.428 70 N N 0.777 119.427 118.700 -0.084 0.000 2.412 70 N HA 0.099 4.839 4.740 0.001 0.000 0.184 70 N C -0.407 175.068 175.510 -0.059 0.000 1.101 70 N CA 0.520 53.534 53.050 -0.060 0.000 0.881 70 N CB -0.220 38.231 38.487 -0.061 0.000 0.969 70 N HN 0.285 nan 8.380 nan 0.000 0.459 71 S N -0.232 115.437 115.700 -0.052 0.000 3.572 71 S HA -0.148 4.322 4.470 0.001 0.000 0.394 71 S C -0.939 173.739 174.600 0.130 0.000 0.923 71 S CA 0.684 58.835 58.200 -0.082 0.000 1.291 71 S CB -1.816 61.087 63.200 -0.495 0.000 0.914 71 S HN 0.676 nan 8.310 nan 0.000 0.545 72 S N 0.510 116.399 115.700 0.315 0.000 2.556 72 S HA 0.832 5.302 4.470 0.001 0.000 0.271 72 S C -1.106 173.712 174.600 0.363 0.000 1.135 72 S CA -0.891 57.466 58.200 0.263 0.000 0.858 72 S CB 1.828 64.902 63.200 -0.210 0.000 1.114 72 S HN 0.417 nan 8.310 nan 0.000 0.468 73 F N 2.048 122.149 119.950 0.251 0.000 2.710 73 F HA 0.401 4.929 4.527 0.000 0.000 0.345 73 F C -0.299 175.861 175.800 0.599 0.000 1.362 73 F CA -0.577 57.629 58.000 0.344 0.000 1.175 73 F CB 0.204 39.391 39.000 0.312 0.000 1.561 73 F HN 0.821 nan 8.300 nan 0.000 0.593 74 H N 2.801 122.035 119.070 0.274 0.000 2.764 74 H HA 0.303 4.859 4.556 0.000 0.000 0.341 74 H C -0.284 174.969 175.328 -0.126 0.000 1.072 74 H CA -0.668 55.471 56.048 0.152 0.000 1.444 74 H CB 1.626 31.433 29.762 0.076 0.000 1.458 74 H HN 0.406 nan 8.280 nan 0.000 0.572 75 L N 2.889 123.971 121.223 -0.235 0.000 2.387 75 L HA 0.488 4.828 4.340 0.001 0.000 0.266 75 L C -0.249 176.416 176.870 -0.341 0.000 1.059 75 L CA -0.391 54.066 54.840 -0.638 0.000 0.801 75 L CB 1.152 42.301 42.059 -1.516 0.000 1.223 75 L HN 0.739 nan 8.230 nan 0.000 0.456 76 R N 2.087 122.441 120.500 -0.244 0.000 2.687 76 R HA 0.450 4.790 4.340 0.001 0.000 0.265 76 R C -1.948 174.227 176.300 -0.208 0.000 1.048 76 R CA -0.842 55.148 56.100 -0.183 0.000 0.884 76 R CB 1.286 31.500 30.300 -0.144 0.000 1.258 76 R HN 0.728 nan 8.270 nan 0.000 0.469 77 K N 1.960 122.174 120.400 -0.309 0.000 2.513 77 K HA 0.518 4.838 4.320 0.001 0.000 0.251 77 K C -0.004 176.411 176.600 -0.308 0.000 0.939 77 K CA -0.036 55.950 56.287 -0.503 0.000 0.793 77 K CB 1.943 33.896 32.500 -0.911 0.000 1.241 77 K HN 0.646 nan 8.250 nan 0.000 0.431 78 A N 2.439 125.107 122.820 -0.254 0.000 1.841 78 A HA -0.067 4.253 4.320 0.001 0.000 0.216 78 A C 0.785 178.283 177.584 -0.145 0.000 1.199 78 A CA 1.798 53.736 52.037 -0.165 0.000 0.621 78 A CB -0.388 18.533 19.000 -0.132 0.000 0.835 78 A HN 0.527 nan 8.150 nan 0.000 0.445 79 S N -0.439 115.172 115.700 -0.148 0.000 2.733 79 S HA 0.482 4.952 4.470 0.001 0.000 0.307 79 S C -0.613 173.928 174.600 -0.098 0.000 1.127 79 S CA -0.331 57.809 58.200 -0.099 0.000 1.097 79 S CB 0.831 63.998 63.200 -0.054 0.000 1.003 79 S HN 1.019 nan 8.310 nan 0.000 0.477 80 V N 3.998 123.856 119.914 -0.093 0.000 2.432 80 V HA 0.533 4.654 4.120 0.001 0.000 0.271 80 V C 0.329 176.433 176.094 0.018 0.000 1.046 80 V CA -0.337 61.929 62.300 -0.057 0.000 0.945 80 V CB 0.124 31.906 31.823 -0.067 0.000 0.992 80 V HN 0.933 nan 8.190 nan 0.000 0.471 81 H N 3.907 122.958 119.070 -0.033 0.000 2.423 81 H HA 0.476 5.032 4.556 0.001 0.000 0.309 81 H C 1.465 176.799 175.328 0.011 0.000 1.584 81 H CA 0.086 56.126 56.048 -0.013 0.000 1.504 81 H CB 0.844 30.600 29.762 -0.011 0.000 1.740 81 H HN 0.637 nan 8.280 nan 0.000 0.744 82 R N -0.720 119.758 120.500 -0.038 0.000 2.066 82 R HA -0.110 4.231 4.340 0.001 0.000 0.232 82 R C 2.304 178.668 176.300 0.107 0.000 1.131 82 R CA 1.479 57.584 56.100 0.009 0.000 0.955 82 R CB -0.337 29.957 30.300 -0.010 0.000 0.851 82 R HN 0.708 nan 8.270 nan 0.000 0.432 83 S N 1.275 117.073 115.700 0.164 0.000 2.420 83 S HA -0.172 4.298 4.470 0.001 0.000 0.237 83 S C 1.243 175.949 174.600 0.177 0.000 1.023 83 S CA 1.520 59.784 58.200 0.107 0.000 0.991 83 S CB -0.335 62.899 63.200 0.056 0.000 0.792 83 S HN 0.250 nan 8.310 nan 0.000 0.488 84 D N 1.852 122.398 120.400 0.244 0.000 2.309 84 D HA 0.039 4.679 4.640 0.001 0.000 0.212 84 D C 0.236 176.795 176.300 0.430 0.000 0.968 84 D CA 0.504 54.734 54.000 0.383 0.000 0.882 84 D CB -0.324 40.654 40.800 0.298 0.000 0.918 84 D HN 0.348 nan 8.370 nan 0.000 0.503 85 S N 0.391 116.262 115.700 0.284 0.000 2.546 85 S HA 0.363 4.834 4.470 0.001 0.000 0.290 85 S C 0.398 175.163 174.600 0.275 0.000 1.262 85 S CA -0.010 58.338 58.200 0.246 0.000 1.083 85 S CB 0.869 64.155 63.200 0.143 0.000 0.859 85 S HN 0.398 nan 8.310 nan 0.000 0.495 86 A N 3.359 126.308 122.820 0.216 0.000 2.375 86 A HA 0.565 4.885 4.320 0.001 0.000 0.299 86 A C -1.540 175.966 177.584 -0.130 0.000 1.044 86 A CA -0.743 51.292 52.037 -0.003 0.000 0.585 86 A CB 0.448 19.317 19.000 -0.217 0.000 1.438 86 A HN 0.541 nan 8.150 nan 0.000 0.574 87 V N 0.592 120.271 119.914 -0.392 0.000 2.435 87 V HA 0.569 4.689 4.120 0.001 0.000 0.290 87 V C -1.340 174.236 176.094 -0.863 0.000 1.030 87 V CA -0.210 61.811 62.300 -0.466 0.000 0.881 87 V CB 0.980 32.511 31.823 -0.488 0.000 0.983 87 V HN 0.644 nan 8.190 nan 0.000 0.445 88 Y N 4.166 124.188 120.300 -0.462 0.000 2.335 88 Y HA 0.670 5.220 4.550 0.000 0.000 0.338 88 Y C -0.324 175.457 175.900 -0.198 0.000 0.977 88 Y CA -0.739 57.209 58.100 -0.253 0.000 1.114 88 Y CB 1.336 39.776 38.460 -0.034 0.000 1.182 88 Y HN 0.477 nan 8.280 nan 0.000 0.463 89 F N 1.547 121.690 119.950 0.323 0.000 2.458 89 F HA 0.542 5.069 4.527 0.000 0.000 0.330 89 F C -0.140 175.710 175.800 0.084 0.000 1.082 89 F CA -1.536 56.575 58.000 0.185 0.000 0.995 89 F CB 1.386 40.360 39.000 -0.044 0.000 1.170 89 F HN 0.380 nan 8.300 nan 0.000 0.478 90 c N 3.389 122.016 118.600 0.044 0.000 2.321 90 c HA 0.889 5.459 4.570 0.001 0.000 0.323 90 c C -0.119 173.966 174.090 -0.008 0.000 1.191 90 c CA -0.354 55.697 56.329 -0.464 0.000 1.455 90 c CB -1.460 40.596 42.510 -0.756 0.000 2.083 90 c HN 0.883 nan 8.230 nan 0.000 0.442 91 A N 4.561 127.453 122.820 0.120 0.000 2.311 91 A HA 0.891 5.212 4.320 0.001 0.000 0.334 91 A C -0.700 176.944 177.584 0.100 0.000 1.139 91 A CA -0.465 51.609 52.037 0.062 0.000 0.830 91 A CB 1.474 20.419 19.000 -0.091 0.000 1.234 91 A HN 1.294 nan 8.150 nan 0.000 0.483 92 V N 0.114 120.025 119.914 -0.006 0.000 3.130 92 V HA 0.910 5.030 4.120 0.001 0.000 0.310 92 V C -0.230 175.863 176.094 -0.002 0.000 1.158 92 V CA 0.496 62.799 62.300 0.004 0.000 1.029 92 V CB 2.343 34.107 31.823 -0.098 0.000 1.057 92 V HN 1.641 nan 8.190 nan 0.000 0.436 100 E N 0.224 120.425 120.200 0.002 0.000 2.518 100 E HA 0.522 4.872 4.350 0.001 0.000 0.241 100 E C -0.441 176.030 176.600 -0.216 0.000 0.899 100 E CA -0.749 55.573 56.400 -0.130 0.000 0.888 100 E CB 1.346 30.889 29.700 -0.261 0.000 1.426 100 E HN -0.077 nan 8.360 nan 0.000 0.401 101 R N 1.191 121.482 120.500 -0.348 0.000 2.370 101 R HA 0.193 4.533 4.340 0.001 0.000 0.309 101 R C -2.132 174.023 176.300 -0.242 0.000 1.059 101 R CA -1.876 54.059 56.100 -0.276 0.000 0.981 101 R CB -1.010 29.127 30.300 -0.272 0.000 0.972 101 R HN 0.275 nan 8.270 nan 0.000 0.437 102 P HA -0.250 nan 4.420 nan 0.000 0.018 102 P C -0.594 176.698 177.300 -0.014 0.000 0.546 102 P CA 1.228 64.258 63.100 -0.116 0.000 1.029 102 P CB -0.496 31.138 31.700 -0.111 0.000 1.889 103 Y N 0.209 120.404 120.300 -0.175 0.000 2.616 103 Y HA 0.598 5.148 4.550 0.000 0.000 0.389 103 Y C 1.544 177.258 175.900 -0.311 0.000 1.342 103 Y CA -1.305 56.675 58.100 -0.200 0.000 1.625 103 Y CB 0.513 38.882 38.460 -0.151 0.000 1.685 103 Y HN -0.129 nan 8.280 nan 0.000 0.650 104 L N 1.090 122.135 121.223 -0.295 0.000 2.664 104 L HA 0.016 4.356 4.340 0.001 0.000 0.239 104 L C -1.242 175.034 176.870 -0.989 0.000 1.198 104 L CA -0.127 54.321 54.840 -0.653 0.000 0.976 104 L CB 0.111 41.687 42.059 -0.805 0.000 1.149 104 L HN 0.506 nan 8.230 nan 0.000 0.614 105 T N 0.501 114.702 114.554 -0.588 0.000 2.769 105 T HA 0.399 4.750 4.350 0.001 0.000 0.293 105 T C 0.086 174.489 174.700 -0.495 0.000 0.931 105 T CA 0.054 61.854 62.100 -0.500 0.000 1.139 105 T CB 0.277 69.023 68.868 -0.204 0.000 0.881 105 T HN 0.038 nan 8.240 nan 0.000 0.532 106 F N 1.232 121.079 119.950 -0.172 0.000 2.348 106 F HA 0.661 5.188 4.527 0.000 0.000 0.308 106 F C 1.292 177.050 175.800 -0.069 0.000 1.175 106 F CA -0.739 57.169 58.000 -0.155 0.000 1.080 106 F CB 0.412 39.214 39.000 -0.331 0.000 1.341 106 F HN 0.665 nan 8.300 nan 0.000 0.518 107 G N -1.006 107.947 108.800 0.256 0.000 2.644 107 G HA2 0.412 4.372 3.960 0.001 0.000 0.307 107 G HA3 0.412 4.372 3.960 0.001 0.000 0.307 107 G C 0.362 175.419 174.900 0.261 0.000 1.250 107 G CA -0.199 45.025 45.100 0.208 0.000 0.996 107 G HN 0.665 nan 8.290 nan 0.000 0.489 108 S N -0.869 114.961 115.700 0.216 0.000 2.407 108 S HA 0.173 4.644 4.470 0.001 0.000 0.235 108 S C 1.612 176.440 174.600 0.380 0.000 1.036 108 S CA 1.356 59.691 58.200 0.226 0.000 1.013 108 S CB -0.887 62.410 63.200 0.163 0.000 0.820 108 S HN 2.559 nan 8.310 nan 0.000 0.476 109 G N -0.672 108.377 108.800 0.416 0.000 2.627 109 G HA2 0.155 4.115 3.960 0.001 0.000 0.214 109 G HA3 0.155 4.115 3.960 0.001 0.000 0.214 109 G C -0.574 174.409 174.900 0.138 0.000 1.331 109 G CA -0.492 44.788 45.100 0.301 0.000 0.891 109 G HN 1.007 nan 8.290 nan 0.000 0.539 110 T N 0.037 114.595 114.554 0.006 0.000 3.578 110 T HA 0.418 4.768 4.350 0.001 0.000 0.343 110 T C -0.382 174.345 174.700 0.045 0.000 1.126 110 T CA -0.459 61.683 62.100 0.070 0.000 1.092 110 T CB 1.619 70.569 68.868 0.138 0.000 1.160 110 T HN 0.781 nan 8.240 nan 0.000 0.469 111 K N 3.624 124.046 120.400 0.036 0.000 2.220 111 K HA 0.461 4.782 4.320 0.001 0.000 0.283 111 K C -0.285 176.361 176.600 0.077 0.000 1.098 111 K CA -0.357 55.954 56.287 0.039 0.000 0.928 111 K CB 0.065 32.581 32.500 0.028 0.000 1.214 111 K HN 0.364 nan 8.250 nan 0.000 0.442 112 V N 6.694 126.695 119.914 0.144 0.000 2.530 112 V HA 0.278 4.399 4.120 0.001 0.000 0.282 112 V C 0.241 176.403 176.094 0.112 0.000 1.048 112 V CA -0.332 62.040 62.300 0.120 0.000 0.997 112 V CB 0.780 32.683 31.823 0.133 0.000 0.987 112 V HN 0.620 nan 8.190 nan 0.000 0.477 113 I N 5.008 125.617 120.570 0.063 0.000 2.608 113 I HA 0.556 4.726 4.170 0.001 0.000 0.295 113 I C -0.112 176.023 176.117 0.031 0.000 1.049 113 I CA -0.678 60.653 61.300 0.053 0.000 1.063 113 I CB 1.988 40.010 38.000 0.036 0.000 1.248 113 I HN 0.382 nan 8.210 nan 0.000 0.424 114 V N 6.253 126.184 119.914 0.028 0.000 3.420 114 V HA 0.628 4.749 4.120 0.001 0.000 0.295 114 V C -0.389 175.699 176.094 -0.011 0.000 1.201 114 V CA -0.486 61.815 62.300 0.002 0.000 0.995 114 V CB 2.284 34.107 31.823 0.000 0.000 1.244 114 V HN 0.611 nan 8.190 nan 0.000 0.466 115 L N 0.000 121.205 121.223 -0.030 0.000 2.949 115 L HA 0.000 4.340 4.340 0.001 0.000 0.249 115 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 115 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502