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 1w9g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSHTILLVQP TKRPEGRTYA DYESVNECME GVCKMYEEHL KRMNPNSPSI DATA SEQUENCE TYDISQLFDF IDDLADLSCL VYRADTQTYQ PYNKDWIKEK IYVLLRRQAQ DATA SEQUENCE QAG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.397 176.300 0.161 0.000 1.140 1 M CA 0.000 55.371 55.300 0.119 0.000 0.988 1 M CB 0.000 32.669 32.600 0.115 0.000 1.302 2 S N 0.454 116.265 115.700 0.185 0.000 2.433 2 S HA 0.347 4.813 4.470 -0.007 0.000 0.310 2 S C -0.847 173.924 174.600 0.284 0.000 1.097 2 S CA -0.454 57.895 58.200 0.248 0.000 1.103 2 S CB 0.565 63.889 63.200 0.206 0.000 0.992 2 S HN 0.665 nan 8.310 nan 0.000 0.469 3 H N 2.401 121.600 119.070 0.215 0.000 3.140 3 H HA 0.180 4.731 4.556 -0.008 0.000 0.316 3 H C 0.247 175.789 175.328 0.356 0.000 0.986 3 H CA 1.173 57.355 56.048 0.223 0.000 1.397 3 H CB 0.281 30.112 29.762 0.115 0.000 1.377 3 H HN 0.490 nan 8.280 nan 0.000 0.585 4 T N 5.641 120.094 114.554 -0.169 0.000 2.886 4 T HA 0.557 4.902 4.350 -0.007 0.000 0.292 4 T C -0.715 173.947 174.700 -0.064 0.000 1.012 4 T CA -0.848 61.260 62.100 0.013 0.000 0.982 4 T CB 0.373 69.345 68.868 0.172 0.000 1.018 4 T HN 0.538 nan 8.240 nan 0.000 0.451 5 I N 4.485 125.050 120.570 -0.007 0.000 2.433 5 I HA 0.513 4.679 4.170 -0.007 0.000 0.292 5 I C -0.931 175.253 176.117 0.113 0.000 1.001 5 I CA -1.058 60.245 61.300 0.006 0.000 1.119 5 I CB 1.992 39.889 38.000 -0.172 0.000 1.289 5 I HN 0.427 nan 8.210 nan 0.000 0.438 6 L N 7.682 129.033 121.223 0.213 0.000 2.287 6 L HA 0.560 4.896 4.340 -0.007 0.000 0.287 6 L C -1.084 175.897 176.870 0.184 0.000 1.022 6 L CA -0.137 54.832 54.840 0.214 0.000 0.814 6 L CB 1.041 43.301 42.059 0.335 0.000 1.217 6 L HN 0.441 nan 8.230 nan 0.000 0.420 7 L N 6.164 127.461 121.223 0.124 0.000 2.305 7 L HA 0.640 4.976 4.340 -0.007 0.000 0.284 7 L C -0.671 176.250 176.870 0.085 0.000 1.013 7 L CA -0.743 54.160 54.840 0.106 0.000 0.819 7 L CB 1.781 43.869 42.059 0.048 0.000 1.227 7 L HN 0.403 nan 8.230 nan 0.000 0.417 8 V N 4.219 124.184 119.914 0.084 0.000 2.656 8 V HA 0.409 4.524 4.120 -0.007 0.000 0.307 8 V C -0.858 175.254 176.094 0.029 0.000 1.051 8 V CA -0.212 62.118 62.300 0.049 0.000 0.893 8 V CB 2.185 34.044 31.823 0.061 0.000 0.999 8 V HN 0.890 nan 8.190 nan 0.000 0.426 9 Q N 7.638 127.439 119.800 0.001 0.000 2.464 9 Q HA 0.445 4.781 4.340 -0.007 0.000 0.256 9 Q C -2.083 173.895 176.000 -0.037 0.000 1.020 9 Q CA -1.881 53.916 55.803 -0.008 0.000 0.716 9 Q CB 2.390 31.123 28.738 -0.009 0.000 1.230 9 Q HN 0.591 nan 8.270 nan 0.000 0.494 10 P HA -0.131 nan 4.420 nan 0.000 0.215 10 P C 0.384 177.642 177.300 -0.071 0.000 1.153 10 P CA 1.325 64.380 63.100 -0.075 0.000 0.853 10 P CB 0.198 31.875 31.700 -0.039 0.000 0.788 11 T N -7.132 107.400 114.554 -0.037 0.000 2.864 11 T HA 0.634 4.980 4.350 -0.007 0.000 0.289 11 T C 1.282 175.970 174.700 -0.020 0.000 1.082 11 T CA -0.198 61.885 62.100 -0.029 0.000 1.009 11 T CB 1.264 70.125 68.868 -0.013 0.000 1.234 11 T HN -0.058 nan 8.240 nan 0.000 0.526 12 K N 0.027 120.416 120.400 -0.017 0.000 2.304 12 K HA -0.101 4.215 4.320 -0.007 0.000 0.204 12 K C 1.340 177.936 176.600 -0.007 0.000 1.044 12 K CA 1.967 58.247 56.287 -0.012 0.000 0.932 12 K CB -0.915 31.579 32.500 -0.010 0.000 0.735 12 K HN 0.746 nan 8.250 nan 0.000 0.468 13 R N 1.413 121.911 120.500 -0.004 0.000 2.399 13 R HA 0.067 4.403 4.340 -0.007 0.000 0.324 13 R C -1.665 174.637 176.300 0.002 0.000 1.030 13 R CA -1.595 54.506 56.100 0.001 0.000 0.984 13 R CB 0.687 30.990 30.300 0.004 0.000 0.961 13 R HN 0.195 nan 8.270 nan 0.000 0.433 14 P HA -0.166 nan 4.420 nan 0.000 0.216 14 P C -0.061 177.245 177.300 0.010 0.000 1.150 14 P CA 1.289 64.391 63.100 0.005 0.000 0.837 14 P CB 0.305 32.007 31.700 0.004 0.000 0.786 15 E N -0.520 119.686 120.200 0.010 0.000 2.418 15 E HA 0.009 4.355 4.350 -0.007 0.000 0.197 15 E C 2.135 178.743 176.600 0.013 0.000 1.026 15 E CA 1.000 57.407 56.400 0.012 0.000 0.862 15 E CB -1.175 28.531 29.700 0.010 0.000 0.799 15 E HN 0.312 nan 8.360 nan 0.000 0.518 16 G N 0.679 109.487 108.800 0.012 0.000 2.712 16 G HA2 -0.134 3.821 3.960 -0.007 0.000 0.212 16 G HA3 -0.134 3.821 3.960 -0.007 0.000 0.212 16 G C 0.401 175.312 174.900 0.018 0.000 1.142 16 G CA -0.445 44.663 45.100 0.014 0.000 0.789 16 G HN 0.081 nan 8.290 nan 0.000 0.535 17 R N 0.859 121.372 120.500 0.021 0.000 2.485 17 R HA 0.211 4.547 4.340 -0.007 0.000 0.304 17 R C -0.057 176.272 176.300 0.048 0.000 0.934 17 R CA 0.491 56.612 56.100 0.035 0.000 1.102 17 R CB 0.124 30.445 30.300 0.036 0.000 0.906 17 R HN 0.142 nan 8.270 nan 0.000 0.407 18 T N 2.117 116.704 114.554 0.055 0.000 2.838 18 T HA 0.643 4.989 4.350 -0.007 0.000 0.292 18 T C -1.683 173.085 174.700 0.114 0.000 1.113 18 T CA -0.729 61.399 62.100 0.046 0.000 1.008 18 T CB 1.011 69.871 68.868 -0.013 0.000 1.259 18 T HN 0.518 nan 8.240 nan 0.000 0.520 19 Y N -0.689 119.618 120.300 0.012 0.000 2.625 19 Y HA 0.880 5.426 4.550 -0.006 0.000 0.338 19 Y C -1.051 174.849 175.900 -0.001 0.000 1.123 19 Y CA -1.259 56.847 58.100 0.012 0.000 1.046 19 Y CB 1.006 39.460 38.460 -0.009 0.000 1.299 19 Y HN 0.852 nan 8.280 nan 0.000 0.464 20 A N 1.590 124.500 122.820 0.150 0.000 2.609 20 A HA 0.654 4.970 4.320 -0.007 0.000 0.291 20 A C -1.996 175.561 177.584 -0.044 0.000 1.096 20 A CA -0.352 51.654 52.037 -0.052 0.000 0.684 20 A CB 1.632 20.546 19.000 -0.143 0.000 1.282 20 A HN 1.008 nan 8.150 nan 0.000 0.412 21 D N -0.281 119.963 120.400 -0.259 0.000 2.575 21 D HA 0.652 5.287 4.640 -0.007 0.000 0.236 21 D C -1.546 174.492 176.300 -0.437 0.000 1.075 21 D CA -0.098 53.789 54.000 -0.188 0.000 0.860 21 D CB 1.459 42.325 40.800 0.109 0.000 1.475 21 D HN 0.410 nan 8.370 nan 0.000 0.474 22 Y N -0.448 119.890 120.300 0.063 0.000 2.602 22 Y HA 0.264 4.810 4.550 -0.008 0.000 0.342 22 Y C 1.366 177.370 175.900 0.173 0.000 1.029 22 Y CA -0.904 57.262 58.100 0.110 0.000 1.080 22 Y CB 1.967 40.477 38.460 0.083 0.000 1.284 22 Y HN 0.310 nan 8.280 nan 0.000 0.485 23 E N 0.480 120.877 120.200 0.327 0.000 2.435 23 E HA 0.042 4.388 4.350 -0.007 0.000 0.195 23 E C -0.057 176.687 176.600 0.240 0.000 1.029 23 E CA 0.679 57.243 56.400 0.273 0.000 0.865 23 E CB 0.342 30.153 29.700 0.184 0.000 0.833 23 E HN 0.513 nan 8.360 nan 0.000 0.510 24 S N -1.662 114.175 115.700 0.229 0.000 2.625 24 S HA 0.216 4.682 4.470 -0.007 0.000 0.271 24 S C 0.710 175.399 174.600 0.149 0.000 1.161 24 S CA -0.822 57.484 58.200 0.176 0.000 0.820 24 S CB 1.558 64.837 63.200 0.131 0.000 1.137 24 S HN -0.154 nan 8.310 nan 0.000 0.470 25 V N 1.856 121.855 119.914 0.142 0.000 2.343 25 V HA -0.137 3.979 4.120 -0.007 0.000 0.247 25 V C 2.331 178.456 176.094 0.051 0.000 1.051 25 V CA 2.115 64.496 62.300 0.136 0.000 1.036 25 V CB -1.095 30.848 31.823 0.201 0.000 0.654 25 V HN 0.846 nan 8.190 nan 0.000 0.451 26 N N -0.042 118.680 118.700 0.037 0.000 2.244 26 N HA -0.174 4.562 4.740 -0.007 0.000 0.183 26 N C 1.913 177.406 175.510 -0.029 0.000 1.016 26 N CA 1.409 54.458 53.050 -0.002 0.000 0.866 26 N CB -0.194 38.298 38.487 0.008 0.000 0.980 26 N HN 0.660 nan 8.380 nan 0.000 0.430 27 E N 0.347 120.540 120.200 -0.011 0.000 2.107 27 E HA -0.133 4.213 4.350 -0.007 0.000 0.191 27 E C 2.046 178.435 176.600 -0.351 0.000 0.982 27 E CA 0.614 56.996 56.400 -0.030 0.000 0.809 27 E CB -0.088 29.686 29.700 0.123 0.000 0.756 27 E HN 0.269 nan 8.360 nan 0.000 0.459 28 C N 0.874 119.875 119.300 -0.499 0.000 2.413 28 C HA -0.171 4.285 4.460 -0.007 0.000 0.276 28 C C 2.657 177.361 174.990 -0.478 0.000 1.236 28 C CA 1.041 59.476 59.018 -0.971 0.000 1.735 28 C CB -0.811 26.708 27.740 -0.369 0.000 2.031 28 C HN 0.511 nan 8.230 nan 0.000 0.474 29 M N 0.511 119.996 119.600 -0.192 0.000 2.159 29 M HA -0.108 4.368 4.480 -0.007 0.000 0.263 29 M C 1.917 178.181 176.300 -0.061 0.000 1.063 29 M CA 1.608 56.859 55.300 -0.081 0.000 1.110 29 M CB -1.696 30.878 32.600 -0.044 0.000 1.374 29 M HN 0.547 nan 8.290 nan 0.000 0.411 30 E N -0.108 120.043 120.200 -0.081 0.000 2.110 30 E HA -0.104 4.242 4.350 -0.007 0.000 0.193 30 E C 2.159 178.751 176.600 -0.013 0.000 0.988 30 E CA 1.058 57.445 56.400 -0.022 0.000 0.804 30 E CB -0.370 29.327 29.700 -0.005 0.000 0.745 30 E HN 0.632 nan 8.360 nan 0.000 0.458 31 G N 0.981 109.709 108.800 -0.120 0.000 2.469 31 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.219 31 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.219 31 G C 1.731 176.665 174.900 0.055 0.000 1.150 31 G CA 1.016 46.102 45.100 -0.024 0.000 0.763 31 G HN 0.144 nan 8.290 nan 0.000 0.561 32 V N 0.542 120.466 119.914 0.016 0.000 2.332 32 V HA -0.261 3.855 4.120 -0.007 0.000 0.248 32 V C 3.046 179.218 176.094 0.130 0.000 1.055 32 V CA 1.926 64.289 62.300 0.105 0.000 1.038 32 V CB -0.793 31.090 31.823 0.099 0.000 0.651 32 V HN 0.531 nan 8.190 nan 0.000 0.450 33 C N -0.534 118.832 119.300 0.111 0.000 2.457 33 C HA -0.090 4.366 4.460 -0.007 0.000 0.278 33 C C 2.719 177.769 174.990 0.101 0.000 1.309 33 C CA 0.585 59.684 59.018 0.135 0.000 1.735 33 C CB -0.939 26.910 27.740 0.181 0.000 1.992 33 C HN 0.526 nan 8.230 nan 0.000 0.493 34 K N 0.567 121.023 120.400 0.094 0.000 2.097 34 K HA -0.142 4.174 4.320 -0.007 0.000 0.206 34 K C 2.099 178.734 176.600 0.058 0.000 1.049 34 K CA 1.219 57.551 56.287 0.076 0.000 0.933 34 K CB -0.273 32.283 32.500 0.093 0.000 0.717 34 K HN 0.508 nan 8.250 nan 0.000 0.442 35 M N -0.335 119.322 119.600 0.094 0.000 2.080 35 M HA -0.248 4.228 4.480 -0.007 0.000 0.260 35 M C 2.009 178.300 176.300 -0.015 0.000 1.068 35 M CA 1.707 57.069 55.300 0.103 0.000 1.109 35 M CB -0.174 32.547 32.600 0.202 0.000 1.342 35 M HN 0.183 nan 8.290 nan 0.000 0.405 36 Y N 1.264 121.363 120.300 -0.334 0.000 2.200 36 Y HA -0.199 4.347 4.550 -0.007 0.000 0.290 36 Y C 1.885 177.511 175.900 -0.457 0.000 1.137 36 Y CA 2.072 59.695 58.100 -0.795 0.000 1.163 36 Y CB -0.600 37.346 38.460 -0.857 0.000 0.988 36 Y HN 0.385 nan 8.280 nan 0.000 0.518 37 E N -0.103 119.885 120.200 -0.355 0.000 2.118 37 E HA -0.228 4.118 4.350 -0.007 0.000 0.195 37 E C 1.978 178.466 176.600 -0.188 0.000 0.992 37 E CA 1.672 57.902 56.400 -0.284 0.000 0.804 37 E CB -0.087 29.584 29.700 -0.048 0.000 0.741 37 E HN 0.653 nan 8.360 nan 0.000 0.458 38 E N -0.686 119.452 120.200 -0.102 0.000 2.122 38 E HA -0.144 4.202 4.350 -0.007 0.000 0.190 38 E C 1.919 178.496 176.600 -0.038 0.000 0.977 38 E CA 0.610 56.982 56.400 -0.047 0.000 0.820 38 E CB -0.063 29.641 29.700 0.006 0.000 0.770 38 E HN 0.332 nan 8.360 nan 0.000 0.462 39 H N 1.298 120.270 119.070 -0.163 0.000 2.319 39 H HA -0.083 4.469 4.556 -0.007 0.000 0.299 39 H C 1.948 177.150 175.328 -0.210 0.000 1.092 39 H CA 1.552 57.509 56.048 -0.152 0.000 1.302 39 H CB -0.109 29.554 29.762 -0.164 0.000 1.373 39 H HN 0.040 nan 8.280 nan 0.000 0.497 40 L N -0.188 120.809 121.223 -0.377 0.000 2.141 40 L HA -0.117 4.219 4.340 -0.007 0.000 0.209 40 L C 2.943 179.656 176.870 -0.261 0.000 1.094 40 L CA 1.483 56.074 54.840 -0.415 0.000 0.763 40 L CB -0.685 41.082 42.059 -0.486 0.000 0.908 40 L HN 0.509 nan 8.230 nan 0.000 0.437 41 K N 0.544 120.832 120.400 -0.187 0.000 2.031 41 K HA -0.081 4.235 4.320 -0.007 0.000 0.205 41 K C 2.525 179.062 176.600 -0.105 0.000 1.049 41 K CA 1.520 57.736 56.287 -0.118 0.000 0.939 41 K CB -1.341 31.113 32.500 -0.077 0.000 0.717 41 K HN 0.340 nan 8.250 nan 0.000 0.438 42 R N 0.699 121.137 120.500 -0.103 0.000 2.168 42 R HA -0.148 4.188 4.340 -0.007 0.000 0.242 42 R C 2.455 178.687 176.300 -0.113 0.000 1.123 42 R CA 2.576 58.622 56.100 -0.090 0.000 0.928 42 R CB -1.345 28.912 30.300 -0.072 0.000 0.873 42 R HN 0.714 nan 8.270 nan 0.000 0.434 43 M N -0.048 119.441 119.600 -0.184 0.000 2.296 43 M HA -0.027 4.449 4.480 -0.007 0.000 0.265 43 M C -0.267 175.965 176.300 -0.114 0.000 1.064 43 M CA 1.412 56.611 55.300 -0.168 0.000 1.109 43 M CB 0.291 32.737 32.600 -0.257 0.000 1.396 43 M HN 0.381 nan 8.290 nan 0.000 0.430 44 N N 0.210 118.844 118.700 -0.110 0.000 2.757 44 N HA 0.220 4.956 4.740 -0.007 0.000 0.296 44 N C -2.313 173.160 175.510 -0.062 0.000 1.874 44 N CA -0.952 52.052 53.050 -0.078 0.000 0.885 44 N CB 0.764 39.203 38.487 -0.080 0.000 1.242 44 N HN 0.142 nan 8.380 nan 0.000 0.488 45 P HA -0.100 nan 4.420 nan 0.000 0.216 45 P C 0.550 177.830 177.300 -0.033 0.000 1.150 45 P CA 1.436 64.511 63.100 -0.041 0.000 0.843 45 P CB 0.324 32.005 31.700 -0.033 0.000 0.787 46 N N -1.092 117.590 118.700 -0.030 0.000 2.235 46 N HA 0.040 4.776 4.740 -0.007 0.000 0.209 46 N C -0.159 175.337 175.510 -0.024 0.000 1.122 46 N CA 0.162 53.197 53.050 -0.024 0.000 0.845 46 N CB -0.024 38.452 38.487 -0.020 0.000 1.004 46 N HN 0.162 nan 8.380 nan 0.000 0.499 47 S N 1.511 117.193 115.700 -0.029 0.000 2.523 47 S HA 0.290 4.756 4.470 -0.007 0.000 0.275 47 S C -1.176 173.409 174.600 -0.025 0.000 1.281 47 S CA -0.978 57.206 58.200 -0.027 0.000 1.050 47 S CB 1.770 64.952 63.200 -0.030 0.000 0.937 47 S HN 0.019 nan 8.310 nan 0.000 0.492 48 P HA 0.023 nan 4.420 nan 0.000 0.210 48 P C 0.706 177.993 177.300 -0.022 0.000 1.191 48 P CA 1.183 64.271 63.100 -0.020 0.000 0.917 48 P CB -0.519 31.170 31.700 -0.018 0.000 0.778 49 S N 0.062 115.748 115.700 -0.023 0.000 2.584 49 S HA 0.530 4.996 4.470 -0.007 0.000 0.273 49 S C 0.395 174.981 174.600 -0.025 0.000 1.311 49 S CA -0.377 57.808 58.200 -0.025 0.000 1.034 49 S CB -0.419 62.763 63.200 -0.030 0.000 0.939 49 S HN 0.261 nan 8.310 nan 0.000 0.513 50 I N 2.432 122.990 120.570 -0.020 0.000 2.281 50 I HA 0.653 4.819 4.170 -0.007 0.000 0.293 50 I C 0.523 176.648 176.117 0.013 0.000 1.085 50 I CA -0.554 60.741 61.300 -0.008 0.000 1.257 50 I CB -0.339 37.654 38.000 -0.011 0.000 1.430 50 I HN 0.613 nan 8.210 nan 0.000 0.489 51 T N 6.035 120.592 114.554 0.005 0.000 2.823 51 T HA 0.806 5.152 4.350 -0.007 0.000 0.279 51 T C -0.760 173.967 174.700 0.045 0.000 0.998 51 T CA -0.115 61.960 62.100 -0.041 0.000 0.994 51 T CB 0.948 69.780 68.868 -0.061 0.000 0.960 51 T HN 0.915 nan 8.240 nan 0.000 0.448 52 Y N 0.030 120.315 120.300 -0.025 0.000 2.581 52 Y HA 0.676 5.221 4.550 -0.007 0.000 0.337 52 Y C -0.916 175.001 175.900 0.028 0.000 1.108 52 Y CA -1.731 56.384 58.100 0.025 0.000 1.033 52 Y CB 0.720 39.237 38.460 0.096 0.000 1.318 52 Y HN 0.582 nan 8.280 nan 0.000 0.459 53 D N 1.442 121.944 120.400 0.170 0.000 2.387 53 D HA 0.204 4.840 4.640 -0.007 0.000 0.255 53 D C 0.570 176.943 176.300 0.122 0.000 1.081 53 D CA -0.813 53.221 54.000 0.056 0.000 0.994 53 D CB 1.492 42.306 40.800 0.024 0.000 1.127 53 D HN 0.836 nan 8.370 nan 0.000 0.513 54 I N 0.006 120.553 120.570 -0.038 0.000 2.546 54 I HA -0.209 3.957 4.170 -0.007 0.000 0.255 54 I C 1.881 177.803 176.117 -0.326 0.000 1.163 54 I CA 0.900 62.072 61.300 -0.213 0.000 1.457 54 I CB -0.028 37.773 38.000 -0.332 0.000 1.092 54 I HN 0.494 nan 8.210 nan 0.000 0.434 55 S N 0.471 116.098 115.700 -0.122 0.000 2.382 55 S HA -0.277 4.189 4.470 -0.007 0.000 0.228 55 S C 1.894 176.509 174.600 0.026 0.000 1.027 55 S CA 1.601 59.784 58.200 -0.028 0.000 0.991 55 S CB -0.233 62.983 63.200 0.026 0.000 0.823 55 S HN 0.600 nan 8.310 nan 0.000 0.469 56 Q N -0.070 119.768 119.800 0.063 0.000 2.079 56 Q HA -0.020 4.315 4.340 -0.007 0.000 0.200 56 Q C 2.239 178.168 176.000 -0.118 0.000 0.974 56 Q CA 1.442 57.303 55.803 0.098 0.000 0.840 56 Q CB -0.374 28.520 28.738 0.260 0.000 0.898 56 Q HN 0.522 nan 8.270 nan 0.000 0.430 57 L N 0.230 121.334 121.223 -0.199 0.000 2.013 57 L HA -0.191 4.145 4.340 -0.007 0.000 0.212 57 L C 1.854 178.712 176.870 -0.019 0.000 1.073 57 L CA 1.824 56.400 54.840 -0.440 0.000 0.753 57 L CB -0.569 41.389 42.059 -0.169 0.000 0.890 57 L HN 0.225 nan 8.230 nan 0.000 0.432 58 F N -0.819 119.096 119.950 -0.059 0.000 2.206 58 F HA -0.184 4.339 4.527 -0.006 0.000 0.298 58 F C 2.224 177.998 175.800 -0.043 0.000 1.090 58 F CA 0.403 58.385 58.000 -0.029 0.000 1.323 58 F CB -0.250 38.753 39.000 0.006 0.000 1.028 58 F HN 0.185 nan 8.300 nan 0.000 0.492 59 D N 0.434 120.922 120.400 0.146 0.000 2.144 59 D HA -0.191 4.445 4.640 -0.007 0.000 0.200 59 D C 1.830 178.147 176.300 0.029 0.000 0.978 59 D CA 1.016 55.062 54.000 0.076 0.000 0.833 59 D CB -0.660 40.187 40.800 0.078 0.000 0.961 59 D HN 0.237 nan 8.370 nan 0.000 0.470 60 F N 1.520 121.367 119.950 -0.171 0.000 2.126 60 F HA -0.169 4.353 4.527 -0.007 0.000 0.299 60 F C 2.146 177.854 175.800 -0.153 0.000 1.096 60 F CA 1.242 59.104 58.000 -0.230 0.000 1.255 60 F CB -0.195 38.474 39.000 -0.553 0.000 0.997 60 F HN -0.146 nan 8.300 nan 0.000 0.479 61 I N 0.341 120.807 120.570 -0.174 0.000 2.179 61 I HA -0.293 3.873 4.170 -0.007 0.000 0.242 61 I C 2.057 178.062 176.117 -0.188 0.000 1.088 61 I CA 1.491 62.677 61.300 -0.191 0.000 1.357 61 I CB -0.676 37.316 38.000 -0.013 0.000 1.051 61 I HN 0.107 nan 8.210 nan 0.000 0.409 62 D N 0.721 121.053 120.400 -0.113 0.000 2.133 62 D HA -0.265 4.371 4.640 -0.007 0.000 0.195 62 D C 1.720 177.948 176.300 -0.119 0.000 0.997 62 D CA 1.674 55.617 54.000 -0.096 0.000 0.840 62 D CB -0.493 40.278 40.800 -0.048 0.000 0.947 62 D HN 0.348 nan 8.370 nan 0.000 0.452 63 D N -0.567 119.743 120.400 -0.151 0.000 2.263 63 D HA -0.067 4.569 4.640 -0.007 0.000 0.208 63 D C 0.309 176.478 176.300 -0.218 0.000 0.971 63 D CA 0.180 54.084 54.000 -0.160 0.000 0.867 63 D CB 0.075 40.792 40.800 -0.137 0.000 0.929 63 D HN 0.106 nan 8.370 nan 0.000 0.492 64 L N 0.179 121.215 121.223 -0.310 0.000 2.485 64 L HA 0.094 4.430 4.340 -0.007 0.000 0.275 64 L C 1.750 178.533 176.870 -0.145 0.000 1.207 64 L CA -0.199 54.485 54.840 -0.259 0.000 0.855 64 L CB 0.757 42.646 42.059 -0.283 0.000 1.114 64 L HN -0.042 nan 8.230 nan 0.000 0.485 65 A N 1.743 124.499 122.820 -0.106 0.000 1.933 65 A HA -0.105 4.211 4.320 -0.007 0.000 0.218 65 A C 0.610 178.161 177.584 -0.056 0.000 1.175 65 A CA 1.511 53.508 52.037 -0.066 0.000 0.628 65 A CB -0.182 18.789 19.000 -0.048 0.000 0.814 65 A HN 0.821 nan 8.150 nan 0.000 0.444 66 D N -3.009 117.357 120.400 -0.057 0.000 2.706 66 D HA 0.530 5.165 4.640 -0.007 0.000 0.225 66 D C -1.917 174.364 176.300 -0.031 0.000 1.241 66 D CA -0.292 53.685 54.000 -0.038 0.000 0.784 66 D CB 1.482 42.269 40.800 -0.021 0.000 1.521 66 D HN 0.098 nan 8.370 nan 0.000 0.461 67 L N 2.321 123.534 121.223 -0.016 0.000 2.614 67 L HA 0.693 5.029 4.340 -0.007 0.000 0.264 67 L C -1.385 175.506 176.870 0.034 0.000 0.940 67 L CA -0.004 54.842 54.840 0.011 0.000 0.903 67 L CB 1.562 43.621 42.059 -0.001 0.000 1.306 67 L HN 0.508 nan 8.230 nan 0.000 0.410 68 S N 3.294 119.025 115.700 0.052 0.000 2.638 68 S HA 0.931 5.397 4.470 -0.007 0.000 0.274 68 S C -0.714 173.933 174.600 0.078 0.000 1.157 68 S CA -0.246 57.989 58.200 0.059 0.000 0.826 68 S CB 1.419 64.632 63.200 0.021 0.000 1.139 68 S HN 1.405 nan 8.310 nan 0.000 0.474 69 C N 0.679 120.028 119.300 0.082 0.000 2.994 69 C HA 0.900 5.356 4.460 -0.007 0.000 0.304 69 C C -1.258 173.757 174.990 0.042 0.000 1.273 69 C CA -0.939 58.135 59.018 0.093 0.000 1.537 69 C CB -0.094 27.743 27.740 0.162 0.000 2.001 69 C HN 0.934 nan 8.230 nan 0.000 0.471 70 L N 2.343 123.598 121.223 0.053 0.000 2.356 70 L HA 0.788 5.124 4.340 -0.007 0.000 0.277 70 L C -0.591 176.436 176.870 0.261 0.000 0.996 70 L CA -0.450 54.433 54.840 0.072 0.000 0.822 70 L CB 1.918 43.950 42.059 -0.045 0.000 1.256 70 L HN 0.667 nan 8.230 nan 0.000 0.413 71 V N 2.610 122.689 119.914 0.274 0.000 2.531 71 V HA 0.273 4.389 4.120 -0.007 0.000 0.301 71 V C -0.860 175.330 176.094 0.160 0.000 1.034 71 V CA -0.745 61.724 62.300 0.281 0.000 0.865 71 V CB 1.871 33.848 31.823 0.257 0.000 0.995 71 V HN 0.526 nan 8.190 nan 0.000 0.424 72 Y N 6.117 126.382 120.300 -0.060 0.000 2.377 72 Y HA 0.433 4.981 4.550 -0.004 0.000 0.330 72 Y C 0.533 176.314 175.900 -0.198 0.000 1.108 72 Y CA -0.191 57.633 58.100 -0.460 0.000 1.308 72 Y CB 0.497 38.679 38.460 -0.464 0.000 1.216 72 Y HN 0.511 nan 8.280 nan 0.000 0.518 73 R N 5.699 125.713 120.500 -0.810 0.000 2.288 73 R HA 0.385 4.721 4.340 -0.007 0.000 0.326 73 R C 0.559 176.322 176.300 -0.895 0.000 0.959 73 R CA 0.100 55.843 56.100 -0.595 0.000 0.834 73 R CB 1.443 31.539 30.300 -0.339 0.000 1.157 73 R HN 0.940 nan 8.270 nan 0.000 0.470 74 A N 2.535 124.989 122.820 -0.610 0.000 1.978 74 A HA -0.253 4.063 4.320 -0.007 0.000 0.220 74 A C 1.773 179.224 177.584 -0.221 0.000 1.170 74 A CA 1.709 53.544 52.037 -0.337 0.000 0.636 74 A CB -0.259 18.699 19.000 -0.070 0.000 0.810 74 A HN 0.722 nan 8.150 nan 0.000 0.448 75 D N -0.116 120.165 120.400 -0.199 0.000 2.160 75 D HA -0.169 4.467 4.640 -0.007 0.000 0.189 75 D C 1.732 177.951 176.300 -0.136 0.000 1.003 75 D CA 2.488 56.408 54.000 -0.133 0.000 0.846 75 D CB -0.151 40.575 40.800 -0.124 0.000 0.949 75 D HN 0.519 nan 8.370 nan 0.000 0.446 76 T N -3.905 110.532 114.554 -0.195 0.000 3.132 76 T HA 0.393 4.739 4.350 -0.007 0.000 0.274 76 T C 1.012 175.626 174.700 -0.145 0.000 1.011 76 T CA 0.946 62.961 62.100 -0.142 0.000 0.899 76 T CB 0.076 68.865 68.868 -0.132 0.000 1.089 76 T HN 0.304 nan 8.240 nan 0.000 0.543 77 Q N 0.394 120.070 119.800 -0.206 0.000 2.372 77 Q HA -0.145 4.191 4.340 -0.007 0.000 0.333 77 Q C 0.548 176.494 176.000 -0.091 0.000 1.285 77 Q CA 1.503 57.219 55.803 -0.145 0.000 0.983 77 Q CB -2.887 25.911 28.738 0.100 0.000 1.229 77 Q HN 1.228 nan 8.270 nan 0.000 0.442 78 T N -4.337 110.042 114.554 -0.291 0.000 2.831 78 T HA 0.780 5.126 4.350 -0.007 0.000 0.287 78 T C -0.540 174.000 174.700 -0.268 0.000 1.070 78 T CA -0.680 61.346 62.100 -0.124 0.000 1.010 78 T CB 1.396 70.227 68.868 -0.063 0.000 1.264 78 T HN 0.617 nan 8.240 nan 0.000 0.532 79 Y N 0.556 120.847 120.300 -0.015 0.000 2.335 79 Y HA 0.509 5.057 4.550 -0.003 0.000 0.338 79 Y C 0.485 176.311 175.900 -0.123 0.000 0.977 79 Y CA -0.726 57.362 58.100 -0.019 0.000 1.114 79 Y CB 1.961 40.439 38.460 0.031 0.000 1.182 79 Y HN 0.688 nan 8.280 nan 0.000 0.463 80 Q N 6.323 126.077 119.800 -0.076 0.000 2.256 80 Q HA 0.380 4.715 4.340 -0.007 0.000 0.254 80 Q C -2.659 173.060 176.000 -0.469 0.000 0.916 80 Q CA -2.196 53.422 55.803 -0.308 0.000 0.932 80 Q CB 1.356 29.850 28.738 -0.407 0.000 1.207 80 Q HN 0.295 nan 8.270 nan 0.000 0.426 81 P HA 0.234 nan 4.420 nan 0.000 0.286 81 P C -1.633 175.204 177.300 -0.772 0.000 1.261 81 P CA -0.150 62.682 63.100 -0.446 0.000 0.821 81 P CB 0.722 32.271 31.700 -0.252 0.000 1.013 82 Y N -0.051 120.055 120.300 -0.324 0.000 2.513 82 Y HA 0.268 4.814 4.550 -0.007 0.000 0.340 82 Y C 0.928 176.725 175.900 -0.172 0.000 1.055 82 Y CA -0.665 57.166 58.100 -0.450 0.000 1.020 82 Y CB 1.742 39.560 38.460 -1.069 0.000 1.301 82 Y HN 0.402 nan 8.280 nan 0.000 0.453 83 N N 1.025 119.800 118.700 0.124 0.000 2.476 83 N HA 0.233 4.969 4.740 -0.007 0.000 0.287 83 N C 0.833 176.441 175.510 0.164 0.000 1.262 83 N CA -0.749 52.366 53.050 0.109 0.000 0.980 83 N CB 1.478 40.006 38.487 0.069 0.000 1.163 83 N HN 0.709 nan 8.380 nan 0.000 0.592 84 K N -0.171 120.282 120.400 0.087 0.000 2.026 84 K HA -0.188 4.128 4.320 -0.007 0.000 0.208 84 K C 0.806 177.421 176.600 0.025 0.000 1.048 84 K CA 1.781 58.096 56.287 0.047 0.000 0.929 84 K CB -0.212 32.283 32.500 -0.008 0.000 0.713 84 K HN 0.481 nan 8.250 nan 0.000 0.439 85 D N -0.154 120.259 120.400 0.022 0.000 2.144 85 D HA -0.186 4.450 4.640 -0.007 0.000 0.199 85 D C 1.500 177.813 176.300 0.021 0.000 0.984 85 D CA 0.931 54.913 54.000 -0.029 0.000 0.834 85 D CB -0.311 40.486 40.800 -0.005 0.000 0.955 85 D HN 0.424 nan 8.370 nan 0.000 0.465 86 W N 1.511 122.770 121.300 -0.069 0.000 2.358 86 W HA -0.105 4.552 4.660 -0.006 0.000 0.303 86 W C 2.130 178.584 176.519 -0.109 0.000 1.208 86 W CA 1.000 58.295 57.345 -0.083 0.000 1.274 86 W CB -0.306 29.129 29.460 -0.042 0.000 1.138 86 W HN -0.146 nan 8.180 nan 0.000 0.515 87 I N 0.837 121.582 120.570 0.291 0.000 2.163 87 I HA -0.379 3.787 4.170 -0.007 0.000 0.243 87 I C 2.361 178.424 176.117 -0.091 0.000 1.085 87 I CA 1.785 63.163 61.300 0.130 0.000 1.347 87 I CB -0.596 37.509 38.000 0.175 0.000 1.044 87 I HN -0.051 nan 8.210 nan 0.000 0.408 88 K N 0.114 120.408 120.400 -0.176 0.000 2.097 88 K HA -0.193 4.123 4.320 -0.007 0.000 0.205 88 K C 2.136 178.571 176.600 -0.275 0.000 1.050 88 K CA 1.103 57.146 56.287 -0.407 0.000 0.938 88 K CB -0.126 31.913 32.500 -0.768 0.000 0.718 88 K HN 0.301 nan 8.250 nan 0.000 0.442 89 E N 1.083 121.126 120.200 -0.261 0.000 2.072 89 E HA -0.187 4.159 4.350 -0.007 0.000 0.191 89 E C 1.684 178.193 176.600 -0.151 0.000 0.985 89 E CA 1.095 57.386 56.400 -0.183 0.000 0.801 89 E CB 0.270 29.814 29.700 -0.260 0.000 0.750 89 E HN 0.122 nan 8.360 nan 0.000 0.452 90 K N 0.372 120.546 120.400 -0.377 0.000 2.063 90 K HA -0.146 4.170 4.320 -0.007 0.000 0.208 90 K C 2.254 178.785 176.600 -0.114 0.000 1.048 90 K CA 0.927 57.005 56.287 -0.350 0.000 0.928 90 K CB -0.373 31.782 32.500 -0.575 0.000 0.713 90 K HN 0.273 nan 8.250 nan 0.000 0.442 91 I N 0.040 120.610 120.570 -0.000 0.000 2.252 91 I HA -0.287 3.879 4.170 -0.007 0.000 0.245 91 I C 2.430 178.652 176.117 0.175 0.000 1.102 91 I CA 0.957 62.325 61.300 0.114 0.000 1.385 91 I CB -0.373 37.772 38.000 0.242 0.000 1.064 91 I HN 0.052 nan 8.210 nan 0.000 0.414 92 Y N 1.337 121.763 120.300 0.209 0.000 2.030 92 Y HA -0.376 4.169 4.550 -0.007 0.000 0.272 92 Y C 2.517 178.439 175.900 0.036 0.000 1.185 92 Y CA 2.366 60.571 58.100 0.174 0.000 1.120 92 Y CB -0.414 38.157 38.460 0.186 0.000 0.955 92 Y HN -0.105 nan 8.280 nan 0.000 0.495 93 V N 0.535 120.454 119.914 0.008 0.000 2.295 93 V HA -0.339 3.777 4.120 -0.007 0.000 0.246 93 V C 2.451 178.465 176.094 -0.133 0.000 1.049 93 V CA 1.995 64.237 62.300 -0.095 0.000 1.024 93 V CB -0.925 30.876 31.823 -0.037 0.000 0.648 93 V HN 0.549 nan 8.190 nan 0.000 0.447 94 L N -0.650 120.520 121.223 -0.088 0.000 1.990 94 L HA -0.230 4.106 4.340 -0.007 0.000 0.213 94 L C 2.378 179.193 176.870 -0.090 0.000 1.072 94 L CA 1.936 56.733 54.840 -0.072 0.000 0.755 94 L CB -0.230 41.805 42.059 -0.040 0.000 0.889 94 L HN 0.294 nan 8.230 nan 0.000 0.432 95 L N -0.768 120.394 121.223 -0.102 0.000 2.201 95 L HA -0.211 4.124 4.340 -0.007 0.000 0.212 95 L C 2.736 179.496 176.870 -0.185 0.000 1.105 95 L CA 0.905 55.672 54.840 -0.123 0.000 0.775 95 L CB -0.498 41.493 42.059 -0.112 0.000 0.913 95 L HN 0.346 nan 8.230 nan 0.000 0.440 96 R N 0.458 120.793 120.500 -0.275 0.000 2.062 96 R HA -0.105 4.231 4.340 -0.007 0.000 0.229 96 R C 2.444 178.641 176.300 -0.172 0.000 1.128 96 R CA 0.884 56.807 56.100 -0.295 0.000 0.960 96 R CB -0.041 29.972 30.300 -0.478 0.000 0.855 96 R HN 0.221 nan 8.270 nan 0.000 0.432 97 R N 0.584 121.001 120.500 -0.138 0.000 2.115 97 R HA -0.231 4.105 4.340 -0.007 0.000 0.239 97 R C 2.503 178.758 176.300 -0.076 0.000 1.133 97 R CA 2.489 58.535 56.100 -0.088 0.000 0.935 97 R CB -0.577 29.681 30.300 -0.070 0.000 0.853 97 R HN 0.465 nan 8.270 nan 0.000 0.433 98 Q N 0.011 119.765 119.800 -0.076 0.000 2.077 98 Q HA -0.209 4.127 4.340 -0.007 0.000 0.206 98 Q C 2.277 178.235 176.000 -0.071 0.000 0.989 98 Q CA 1.889 57.653 55.803 -0.066 0.000 0.853 98 Q CB -0.328 28.372 28.738 -0.064 0.000 0.907 98 Q HN 0.435 nan 8.270 nan 0.000 0.418 99 A N 0.958 123.724 122.820 -0.089 0.000 1.908 99 A HA -0.321 3.995 4.320 -0.007 0.000 0.218 99 A C 2.337 179.880 177.584 -0.069 0.000 1.181 99 A CA 2.408 54.394 52.037 -0.085 0.000 0.627 99 A CB -1.400 17.539 19.000 -0.103 0.000 0.818 99 A HN 0.505 nan 8.150 nan 0.000 0.445 100 Q N -2.138 117.621 119.800 -0.069 0.000 2.077 100 Q HA -0.268 4.068 4.340 -0.007 0.000 0.206 100 Q C 2.407 178.381 176.000 -0.043 0.000 0.989 100 Q CA 3.713 59.485 55.803 -0.053 0.000 0.853 100 Q CB -1.744 26.963 28.738 -0.051 0.000 0.907 100 Q HN 1.143 nan 8.270 nan 0.000 0.418 101 Q N -0.344 119.430 119.800 -0.044 0.000 2.152 101 Q HA 0.267 4.603 4.340 -0.007 0.000 0.206 101 Q C 2.246 178.226 176.000 -0.033 0.000 0.985 101 Q CA 2.124 57.906 55.803 -0.035 0.000 0.863 101 Q CB -0.796 27.922 28.738 -0.034 0.000 0.904 101 Q HN 1.426 nan 8.270 nan 0.000 0.422 102 A N -0.240 122.557 122.820 -0.039 0.000 2.840 102 A HA 0.594 4.910 4.320 -0.007 0.000 0.269 102 A C 0.906 178.468 177.584 -0.036 0.000 1.439 102 A CA 0.587 52.601 52.037 -0.038 0.000 1.083 102 A CB -0.809 18.164 19.000 -0.045 0.000 1.019 102 A HN 1.228 nan 8.150 nan 0.000 0.607 103 G N 0.000 108.782 108.800 -0.031 0.000 5.446 103 G HA2 0.000 3.956 3.960 -0.007 0.000 0.244 103 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 103 G CA 0.000 nan 45.100 nan 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925