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 3h9r_1_B DATA FIRST_RESID 2 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.508 174.900 -0.653 0.000 0.946 2 G CA 0.000 44.509 45.100 -0.986 0.000 0.502 3 V N 1.698 121.375 119.914 -0.395 0.000 2.711 3 V HA 0.689 4.809 4.120 -0.000 0.000 0.304 3 V C -1.670 174.373 176.094 -0.085 0.000 1.097 3 V CA -0.520 61.683 62.300 -0.162 0.000 0.906 3 V CB 1.702 33.468 31.823 -0.094 0.000 1.015 3 V HN 0.529 nan 8.190 nan 0.000 0.427 4 Q N 4.203 123.982 119.800 -0.035 0.000 2.245 4 Q HA 0.701 5.041 4.340 -0.000 0.000 0.256 4 Q C -1.127 174.873 176.000 0.000 0.000 0.942 4 Q CA -0.722 55.071 55.803 -0.017 0.000 0.896 4 Q CB 2.566 31.303 28.738 -0.003 0.000 1.272 4 Q HN 0.668 nan 8.270 nan 0.000 0.442 5 V N 2.159 122.074 119.914 0.000 0.000 2.350 5 V HA 0.233 4.353 4.120 -0.000 0.000 0.285 5 V C -0.415 175.687 176.094 0.012 0.000 1.014 5 V CA -0.592 61.712 62.300 0.007 0.000 0.831 5 V CB 1.279 33.108 31.823 0.009 0.000 1.000 5 V HN 0.729 nan 8.190 nan 0.000 0.433 6 E N 3.045 123.254 120.200 0.015 0.000 2.092 6 E HA 0.326 4.676 4.350 -0.000 0.000 0.271 6 E C -0.473 176.136 176.600 0.016 0.000 0.919 6 E CA -0.480 55.929 56.400 0.016 0.000 0.760 6 E CB 1.090 30.800 29.700 0.018 0.000 1.106 6 E HN 0.656 nan 8.360 nan 0.000 0.408 7 T N 5.707 120.270 114.554 0.016 0.000 2.799 7 T HA 0.149 4.499 4.350 -0.000 0.000 0.296 7 T C 1.295 176.002 174.700 0.012 0.000 0.947 7 T CA 0.102 62.211 62.100 0.014 0.000 1.141 7 T CB 0.405 69.284 68.868 0.017 0.000 0.891 7 T HN 0.505 nan 8.240 nan 0.000 0.533 8 I N 1.839 122.415 120.570 0.011 0.000 3.081 8 I HA 0.072 4.242 4.170 -0.000 0.000 0.274 8 I C 0.845 176.966 176.117 0.006 0.000 1.178 8 I CA 0.173 61.479 61.300 0.009 0.000 1.460 8 I CB 0.314 38.321 38.000 0.012 0.000 1.137 8 I HN 0.565 nan 8.210 nan 0.000 0.443 9 S N -0.026 115.677 115.700 0.004 0.000 2.533 9 S HA 0.483 4.953 4.470 -0.000 0.000 0.271 9 S C -2.934 171.662 174.600 -0.006 0.000 1.143 9 S CA -1.352 56.848 58.200 0.000 0.000 0.891 9 S CB 1.637 64.837 63.200 0.000 0.000 1.105 9 S HN -0.265 nan 8.310 nan 0.000 0.468 10 P HA 0.305 nan 4.420 nan 0.000 0.269 10 P C 0.669 177.949 177.300 -0.034 0.000 1.209 10 P CA 0.272 63.361 63.100 -0.017 0.000 0.776 10 P CB 0.300 31.993 31.700 -0.013 0.000 0.876 11 G N 1.627 110.391 108.800 -0.059 0.000 2.531 11 G HA2 0.107 4.067 3.960 -0.000 0.000 0.253 11 G HA3 0.107 4.067 3.960 -0.000 0.000 0.253 11 G C 0.513 175.354 174.900 -0.099 0.000 1.439 11 G CA -0.196 44.848 45.100 -0.094 0.000 1.056 11 G HN 0.500 nan 8.290 nan 0.000 0.555 12 D N -1.945 118.374 120.400 -0.136 0.000 2.317 12 D HA 0.126 4.766 4.640 -0.000 0.000 0.211 12 D C 1.661 177.893 176.300 -0.114 0.000 0.966 12 D CA 0.977 54.911 54.000 -0.111 0.000 0.876 12 D CB -0.483 40.251 40.800 -0.110 0.000 0.927 12 D HN 1.171 nan 8.370 nan 0.000 0.519 13 G N -0.539 108.150 108.800 -0.185 0.000 2.198 13 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 13 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 13 G C 0.963 175.831 174.900 -0.053 0.000 1.025 13 G CA 1.174 46.209 45.100 -0.107 0.000 0.769 13 G HN 0.868 nan 8.290 nan 0.000 0.507 14 R N -2.267 118.095 120.500 -0.231 0.000 2.851 14 R HA 0.501 4.841 4.340 -0.000 0.000 0.177 14 R C 0.936 177.187 176.300 -0.083 0.000 0.888 14 R CA 1.505 57.588 56.100 -0.028 0.000 1.326 14 R CB -0.107 30.191 30.300 -0.005 0.000 1.668 14 R HN 0.839 nan 8.270 nan 0.000 0.575 15 T N 2.245 116.631 114.554 -0.280 0.000 2.891 15 T HA 0.650 5.000 4.350 -0.000 0.000 0.315 15 T C -1.065 173.446 174.700 -0.314 0.000 1.054 15 T CA -0.212 61.782 62.100 -0.177 0.000 0.958 15 T CB -0.447 68.344 68.868 -0.128 0.000 1.008 15 T HN 0.234 nan 8.240 nan 0.000 0.521 16 F N 4.431 124.371 119.950 -0.018 0.000 2.420 16 F HA 0.420 4.947 4.527 -0.000 0.000 0.342 16 F C -1.760 174.025 175.800 -0.025 0.000 1.113 16 F CA -2.839 55.150 58.000 -0.018 0.000 1.059 16 F CB 1.002 39.995 39.000 -0.011 0.000 1.128 16 F HN 0.282 nan 8.300 nan 0.000 0.475 17 P HA 0.103 nan 4.420 nan 0.000 0.268 17 P C -0.879 176.456 177.300 0.058 0.000 1.205 17 P CA -0.123 63.001 63.100 0.040 0.000 0.771 17 P CB 0.987 32.679 31.700 -0.013 0.000 0.858 18 K N 1.343 121.757 120.400 0.024 0.000 2.378 18 K HA 0.363 4.683 4.320 -0.000 0.000 0.244 18 K C 0.127 176.732 176.600 0.008 0.000 1.039 18 K CA -1.277 55.025 56.287 0.024 0.000 0.863 18 K CB 1.836 34.350 32.500 0.023 0.000 1.326 18 K HN 0.409 nan 8.250 nan 0.000 0.460 19 R N 0.056 120.564 120.500 0.013 0.000 2.500 19 R HA -0.098 4.242 4.340 -0.000 0.000 0.281 19 R C 0.711 177.009 176.300 -0.004 0.000 0.953 19 R CA 1.991 58.097 56.100 0.010 0.000 1.108 19 R CB -0.475 29.832 30.300 0.011 0.000 0.901 19 R HN 0.879 nan 8.270 nan 0.000 0.410 20 G N 2.355 111.149 108.800 -0.009 0.000 2.184 20 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 20 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 20 G C -0.142 174.732 174.900 -0.042 0.000 0.975 20 G CA 0.444 45.532 45.100 -0.020 0.000 0.642 20 G HN 0.649 nan 8.290 nan 0.000 0.536 21 Q N 0.508 120.272 119.800 -0.059 0.000 2.235 21 Q HA 0.493 4.833 4.340 -0.000 0.000 0.250 21 Q C -0.264 175.640 176.000 -0.160 0.000 0.909 21 Q CA -0.092 55.656 55.803 -0.092 0.000 0.910 21 Q CB 1.135 29.823 28.738 -0.083 0.000 1.223 21 Q HN 0.181 nan 8.270 nan 0.000 0.432 22 T N 2.273 116.726 114.554 -0.168 0.000 2.729 22 T HA 0.169 4.519 4.350 -0.000 0.000 0.296 22 T C -0.300 174.218 174.700 -0.303 0.000 0.928 22 T CA -0.370 61.584 62.100 -0.242 0.000 1.045 22 T CB -0.074 68.692 68.868 -0.170 0.000 0.902 22 T HN 0.566 nan 8.240 nan 0.000 0.500 23 C N 4.625 123.611 119.300 -0.524 0.000 2.415 23 C HA 0.444 4.904 4.460 -0.000 0.000 0.369 23 C C 0.673 175.470 174.990 -0.322 0.000 1.279 23 C CA -1.031 57.708 59.018 -0.465 0.000 1.886 23 C CB -0.648 26.652 27.740 -0.734 0.000 2.468 23 C HN 0.619 nan 8.230 nan 0.000 0.553 24 V N 5.729 125.546 119.914 -0.162 0.000 2.350 24 V HA 0.591 4.711 4.120 -0.000 0.000 0.276 24 V C 0.198 176.292 176.094 0.001 0.000 1.028 24 V CA -0.113 62.138 62.300 -0.082 0.000 0.860 24 V CB 0.996 32.769 31.823 -0.083 0.000 0.990 24 V HN 0.796 nan 8.190 nan 0.000 0.453 25 V N 1.863 121.851 119.914 0.124 0.000 3.040 25 V HA 0.690 4.810 4.120 -0.000 0.000 0.312 25 V C -0.930 175.310 176.094 0.244 0.000 1.115 25 V CA -0.730 61.701 62.300 0.217 0.000 0.998 25 V CB 2.420 34.464 31.823 0.369 0.000 1.042 25 V HN 0.758 nan 8.190 nan 0.000 0.433 26 H N 2.378 121.603 119.070 0.259 0.000 2.457 26 H HA 0.701 5.257 4.556 -0.000 0.000 0.335 26 H C -1.222 174.288 175.328 0.303 0.000 1.115 26 H CA -0.057 56.129 56.048 0.229 0.000 1.219 26 H CB 1.652 31.475 29.762 0.101 0.000 1.471 26 H HN 0.922 nan 8.280 nan 0.000 0.491 27 Y N -0.523 120.028 120.300 0.419 0.000 2.553 27 Y HA 0.592 5.142 4.550 -0.000 0.000 0.347 27 Y C -1.153 174.886 175.900 0.232 0.000 1.019 27 Y CA -0.930 57.389 58.100 0.365 0.000 1.032 27 Y CB 1.360 40.199 38.460 0.631 0.000 1.284 27 Y HN 0.329 nan 8.280 nan 0.000 0.466 28 T N 2.833 117.570 114.554 0.305 0.000 2.890 28 T HA 0.591 4.941 4.350 -0.000 0.000 0.295 28 T C -0.169 174.595 174.700 0.106 0.000 0.993 28 T CA -0.534 61.621 62.100 0.093 0.000 0.979 28 T CB 1.011 69.862 68.868 -0.027 0.000 0.967 28 T HN 1.119 nan 8.240 nan 0.000 0.441 29 G N 3.018 111.747 108.800 -0.118 0.000 2.348 29 G HA2 0.716 4.676 3.960 -0.000 0.000 0.312 29 G HA3 0.716 4.676 3.960 -0.000 0.000 0.312 29 G C -0.740 173.519 174.900 -1.068 0.000 1.126 29 G CA -0.552 44.048 45.100 -0.834 0.000 0.865 29 G HN 0.588 nan 8.290 nan 0.000 0.474 30 M N 1.044 120.237 119.600 -0.679 0.000 2.593 30 M HA 0.411 4.891 4.480 -0.000 0.000 0.290 30 M C -0.220 176.124 176.300 0.074 0.000 1.244 30 M CA -0.652 54.511 55.300 -0.228 0.000 0.857 30 M CB 2.512 35.026 32.600 -0.142 0.000 1.738 30 M HN 0.224 nan 8.290 nan 0.000 0.461 31 L N 0.670 121.990 121.223 0.163 0.000 2.479 31 L HA 0.197 4.537 4.340 -0.000 0.000 0.248 31 L C 1.550 178.454 176.870 0.056 0.000 1.205 31 L CA 0.033 54.942 54.840 0.115 0.000 0.817 31 L CB 0.251 42.363 42.059 0.089 0.000 1.162 31 L HN 0.858 nan 8.230 nan 0.000 0.486 32 E N 0.586 120.817 120.200 0.051 0.000 2.085 32 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 32 E C 1.051 177.669 176.600 0.030 0.000 0.994 32 E CA 1.840 58.265 56.400 0.042 0.000 0.801 32 E CB 0.110 29.837 29.700 0.045 0.000 0.743 32 E HN 0.806 nan 8.360 nan 0.000 0.453 33 D N -1.589 118.827 120.400 0.028 0.000 2.363 33 D HA 0.028 4.668 4.640 -0.000 0.000 0.226 33 D C 1.216 177.525 176.300 0.014 0.000 1.020 33 D CA 0.868 54.880 54.000 0.020 0.000 0.892 33 D CB 0.295 41.106 40.800 0.018 0.000 0.900 33 D HN 0.360 nan 8.370 nan 0.000 0.531 34 G N 0.289 109.097 108.800 0.014 0.000 2.195 34 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.224 34 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.224 34 G C 0.229 175.127 174.900 -0.003 0.000 0.990 34 G CA -0.009 45.091 45.100 0.000 0.000 0.639 34 G HN 0.577 nan 8.290 nan 0.000 0.514 35 K N 1.453 121.864 120.400 0.017 0.000 2.419 35 K HA 0.243 4.563 4.320 -0.000 0.000 0.282 35 K C 0.699 177.316 176.600 0.028 0.000 1.056 35 K CA -0.112 56.190 56.287 0.025 0.000 1.035 35 K CB 0.171 32.698 32.500 0.045 0.000 0.921 35 K HN 0.329 nan 8.250 nan 0.000 0.472 36 K N 4.934 125.320 120.400 -0.023 0.000 2.416 36 K HA -0.024 4.296 4.320 -0.000 0.000 0.283 36 K C 0.266 176.851 176.600 -0.025 0.000 1.037 36 K CA -0.115 56.111 56.287 -0.102 0.000 0.995 36 K CB 0.261 32.699 32.500 -0.104 0.000 0.938 36 K HN 0.615 nan 8.250 nan 0.000 0.475 37 F N 0.834 120.758 119.950 -0.043 0.000 2.720 37 F HA 0.443 4.970 4.527 -0.000 0.000 0.301 37 F C -0.415 175.387 175.800 0.004 0.000 1.103 37 F CA -0.787 57.195 58.000 -0.031 0.000 1.291 37 F CB 0.537 39.505 39.000 -0.054 0.000 1.086 37 F HN 0.413 nan 8.300 nan 0.000 0.592 38 D N -0.216 119.975 120.400 -0.348 0.000 2.734 38 D HA 0.396 5.036 4.640 -0.000 0.000 0.224 38 D C -1.696 174.505 176.300 -0.166 0.000 1.222 38 D CA -0.180 53.755 54.000 -0.109 0.000 0.761 38 D CB 2.109 42.983 40.800 0.123 0.000 1.569 38 D HN 0.002 nan 8.370 nan 0.000 0.477 39 S N 0.640 116.227 115.700 -0.188 0.000 2.566 39 S HA 0.403 4.873 4.470 -0.000 0.000 0.273 39 S C 0.567 174.912 174.600 -0.425 0.000 1.157 39 S CA 0.051 58.030 58.200 -0.367 0.000 0.938 39 S CB 1.019 64.083 63.200 -0.227 0.000 1.087 39 S HN 0.461 nan 8.310 nan 0.000 0.474 40 S N 4.290 119.555 115.700 -0.724 0.000 2.555 40 S HA 0.051 4.521 4.470 -0.000 0.000 0.230 40 S C 1.434 175.991 174.600 -0.071 0.000 0.978 40 S CA 0.023 58.063 58.200 -0.266 0.000 0.934 40 S CB -0.220 62.922 63.200 -0.097 0.000 0.766 40 S HN 0.734 nan 8.310 nan 0.000 0.533 41 R N 1.133 121.481 120.500 -0.253 0.000 2.127 41 R HA 0.073 4.412 4.340 -0.000 0.000 0.217 41 R C 1.104 177.304 176.300 -0.168 0.000 1.074 41 R CA 1.098 56.997 56.100 -0.334 0.000 0.991 41 R CB -0.379 29.709 30.300 -0.352 0.000 0.895 41 R HN 0.363 nan 8.270 nan 0.000 0.450 42 D N 0.905 121.225 120.400 -0.133 0.000 2.263 42 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 42 D C 1.497 177.771 176.300 -0.044 0.000 0.971 42 D CA 1.146 55.098 54.000 -0.081 0.000 0.867 42 D CB 0.096 40.852 40.800 -0.074 0.000 0.929 42 D HN 0.412 nan 8.370 nan 0.000 0.492 43 R N -0.793 119.690 120.500 -0.028 0.000 2.509 43 R HA 0.182 4.522 4.340 -0.000 0.000 0.297 43 R C 0.254 176.580 176.300 0.043 0.000 0.951 43 R CA -0.281 55.826 56.100 0.011 0.000 1.103 43 R CB -0.287 30.028 30.300 0.024 0.000 1.283 43 R HN -0.220 nan 8.270 nan 0.000 0.534 44 N N 2.050 120.781 118.700 0.053 0.000 2.714 44 N HA -0.212 4.528 4.740 -0.000 0.000 0.252 44 N C -1.362 174.246 175.510 0.164 0.000 1.014 44 N CA 0.961 54.082 53.050 0.117 0.000 0.735 44 N CB -0.622 37.902 38.487 0.061 0.000 0.924 44 N HN 0.536 nan 8.380 nan 0.000 0.540 45 K N 0.591 121.115 120.400 0.207 0.000 2.640 45 K HA 0.391 4.711 4.320 -0.000 0.000 0.245 45 K C -2.706 173.973 176.600 0.133 0.000 0.962 45 K CA -2.005 54.369 56.287 0.145 0.000 0.896 45 K CB 1.358 33.928 32.500 0.118 0.000 1.147 45 K HN -0.039 nan 8.250 nan 0.000 0.445 46 P HA -0.079 nan 4.420 nan 0.000 0.265 46 P C -1.002 176.380 177.300 0.136 0.000 1.187 46 P CA -0.023 62.976 63.100 -0.168 0.000 0.766 46 P CB 0.238 31.804 31.700 -0.224 0.000 0.820 47 F N 3.789 123.812 119.950 0.121 0.000 2.404 47 F HA 0.433 4.960 4.527 -0.000 0.000 0.339 47 F C 0.017 175.955 175.800 0.229 0.000 1.105 47 F CA -0.545 57.607 58.000 0.253 0.000 1.087 47 F CB 1.050 40.349 39.000 0.499 0.000 1.143 47 F HN 0.121 nan 8.300 nan 0.000 0.491 48 K N 6.919 126.950 120.400 -0.615 0.000 2.371 48 K HA 0.596 4.916 4.320 -0.000 0.000 0.251 48 K C -1.646 174.609 176.600 -0.574 0.000 0.934 48 K CA -0.724 55.283 56.287 -0.466 0.000 0.798 48 K CB 2.507 34.865 32.500 -0.237 0.000 1.204 48 K HN 0.597 nan 8.250 nan 0.000 0.427 49 F N -0.606 119.081 119.950 -0.438 0.000 2.654 49 F HA 0.522 5.049 4.527 -0.000 0.000 0.308 49 F C -1.270 174.460 175.800 -0.116 0.000 1.108 49 F CA -1.318 56.517 58.000 -0.276 0.000 0.957 49 F CB 1.445 40.317 39.000 -0.212 0.000 1.309 49 F HN 0.404 nan 8.300 nan 0.000 0.446 50 M N 4.304 123.907 119.600 0.005 0.000 2.238 50 M HA 0.536 5.016 4.480 -0.000 0.000 0.350 50 M C -1.568 174.778 176.300 0.077 0.000 1.138 50 M CA -1.018 54.242 55.300 -0.068 0.000 1.040 50 M CB 1.345 33.929 32.600 -0.026 0.000 1.639 50 M HN 0.847 nan 8.290 nan 0.000 0.451 51 L N 5.412 126.629 121.223 -0.010 0.000 2.367 51 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 51 L C 0.880 177.802 176.870 0.088 0.000 1.129 51 L CA 1.487 56.395 54.840 0.113 0.000 0.839 51 L CB 1.055 43.139 42.059 0.042 0.000 1.133 51 L HN 0.987 nan 8.230 nan 0.000 0.453 52 G N 2.920 111.786 108.800 0.111 0.000 2.141 52 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.231 52 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.231 52 G C 0.862 175.792 174.900 0.050 0.000 0.984 52 G CA 0.304 45.443 45.100 0.064 0.000 0.660 52 G HN 0.612 nan 8.290 nan 0.000 0.525 53 K N -0.359 120.081 120.400 0.067 0.000 2.373 53 K HA 0.236 4.556 4.320 -0.000 0.000 0.200 53 K C 1.191 177.811 176.600 0.035 0.000 1.054 53 K CA 0.282 56.597 56.287 0.046 0.000 1.065 53 K CB 0.356 32.886 32.500 0.050 0.000 0.886 53 K HN 0.447 nan 8.250 nan 0.000 0.546 54 Q N 0.116 119.939 119.800 0.038 0.000 2.502 54 Q HA -0.212 4.128 4.340 -0.000 0.000 0.273 54 Q C -0.019 175.968 176.000 -0.022 0.000 1.127 54 Q CA 0.605 56.405 55.803 -0.004 0.000 0.952 54 Q CB -1.356 27.368 28.738 -0.023 0.000 1.333 54 Q HN 0.395 nan 8.270 nan 0.000 0.494 55 E N -0.323 119.884 120.200 0.013 0.000 2.358 55 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 55 E C 0.910 177.451 176.600 -0.098 0.000 1.010 55 E CA 1.103 57.503 56.400 0.001 0.000 0.856 55 E CB 0.458 30.212 29.700 0.090 0.000 0.795 55 E HN 0.396 nan 8.360 nan 0.000 0.504 56 V N -1.164 118.635 119.914 -0.191 0.000 3.126 56 V HA 0.399 4.519 4.120 -0.000 0.000 0.314 56 V C 0.251 176.162 176.094 -0.304 0.000 1.138 56 V CA -1.574 60.515 62.300 -0.352 0.000 1.034 56 V CB 1.389 32.848 31.823 -0.606 0.000 1.075 56 V HN 0.102 nan 8.190 nan 0.000 0.442 57 I N -1.031 119.295 120.570 -0.406 0.000 2.932 57 I HA 0.229 4.399 4.170 -0.000 0.000 0.295 57 I C 1.649 177.677 176.117 -0.147 0.000 1.227 57 I CA -0.003 61.087 61.300 -0.350 0.000 1.429 57 I CB 0.212 37.935 38.000 -0.461 0.000 1.339 57 I HN 0.865 nan 8.210 nan 0.000 0.589 58 R N 3.672 124.112 120.500 -0.099 0.000 2.105 58 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 58 R C 2.096 178.493 176.300 0.162 0.000 1.135 58 R CA 1.836 57.934 56.100 -0.003 0.000 0.967 58 R CB -0.661 29.567 30.300 -0.121 0.000 0.861 58 R HN 1.036 nan 8.270 nan 0.000 0.442 59 G N -0.372 108.567 108.800 0.233 0.000 2.422 59 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 59 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 59 G C 0.863 175.869 174.900 0.176 0.000 1.146 59 G CA 0.501 45.752 45.100 0.252 0.000 0.769 59 G HN 0.384 nan 8.290 nan 0.000 0.547 60 W N 0.765 121.984 121.300 -0.135 0.000 2.379 60 W HA 0.077 4.737 4.660 0.000 0.000 0.307 60 W C 2.631 179.089 176.519 -0.101 0.000 1.200 60 W CA 1.281 58.498 57.345 -0.215 0.000 1.297 60 W CB -0.305 28.885 29.460 -0.451 0.000 1.140 60 W HN 0.343 nan 8.180 nan 0.000 0.507 61 E N 0.183 120.474 120.200 0.151 0.000 2.085 61 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 61 E C 1.891 178.584 176.600 0.156 0.000 0.994 61 E CA 2.022 58.524 56.400 0.169 0.000 0.801 61 E CB -0.148 29.622 29.700 0.116 0.000 0.743 61 E HN 0.292 nan 8.360 nan 0.000 0.453 62 E N -0.831 119.446 120.200 0.128 0.000 2.072 62 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 62 E C 2.105 178.747 176.600 0.069 0.000 0.982 62 E CA 0.720 57.182 56.400 0.104 0.000 0.803 62 E CB -0.208 29.565 29.700 0.123 0.000 0.755 62 E HN 0.426 nan 8.360 nan 0.000 0.453 63 G N 1.044 109.868 108.800 0.040 0.000 2.421 63 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 63 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 63 G C 1.730 176.621 174.900 -0.015 0.000 1.171 63 G CA 0.756 45.849 45.100 -0.012 0.000 0.775 63 G HN 0.117 nan 8.290 nan 0.000 0.543 64 V N 1.504 121.411 119.914 -0.013 0.000 2.548 64 V HA -0.043 4.077 4.120 -0.000 0.000 0.249 64 V C 3.278 179.432 176.094 0.100 0.000 1.055 64 V CA 1.658 63.977 62.300 0.031 0.000 1.065 64 V CB -0.656 31.245 31.823 0.131 0.000 0.681 64 V HN 0.465 nan 8.190 nan 0.000 0.462 65 A N -0.821 122.074 122.820 0.125 0.000 2.024 65 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 65 A C 2.066 179.741 177.584 0.152 0.000 1.164 65 A CA 1.652 53.766 52.037 0.128 0.000 0.643 65 A CB -0.419 18.642 19.000 0.103 0.000 0.806 65 A HN 0.628 nan 8.150 nan 0.000 0.451 66 Q N -1.147 118.728 119.800 0.126 0.000 2.365 66 Q HA 0.267 4.607 4.340 -0.000 0.000 0.203 66 Q C -0.271 175.887 176.000 0.263 0.000 0.929 66 Q CA -0.075 55.814 55.803 0.144 0.000 0.948 66 Q CB 0.092 28.869 28.738 0.065 0.000 1.043 66 Q HN 0.682 nan 8.270 nan 0.000 0.505 67 M N -0.137 119.604 119.600 0.234 0.000 2.578 67 M HA 0.317 4.797 4.480 -0.000 0.000 0.321 67 M C -0.257 176.023 176.300 -0.034 0.000 1.182 67 M CA -0.716 54.656 55.300 0.120 0.000 0.965 67 M CB 2.192 34.805 32.600 0.021 0.000 1.694 67 M HN -0.119 nan 8.290 nan 0.000 0.461 68 S N 0.479 115.996 115.700 -0.305 0.000 2.578 68 S HA 0.667 5.137 4.470 -0.000 0.000 0.301 68 S C -0.353 174.066 174.600 -0.301 0.000 1.091 68 S CA -1.007 56.818 58.200 -0.625 0.000 1.032 68 S CB 1.400 63.989 63.200 -1.017 0.000 1.064 68 S HN 0.467 nan 8.310 nan 0.000 0.508 69 V N 2.473 122.230 119.914 -0.261 0.000 2.617 69 V HA 0.405 4.525 4.120 -0.000 0.000 0.304 69 V C 1.707 177.732 176.094 -0.115 0.000 1.040 69 V CA 1.802 64.012 62.300 -0.149 0.000 1.149 69 V CB -0.175 31.574 31.823 -0.124 0.000 0.914 69 V HN 1.571 nan 8.190 nan 0.000 0.487 70 G N 3.264 112.020 108.800 -0.074 0.000 2.234 70 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.235 70 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.235 70 G C 0.358 175.236 174.900 -0.038 0.000 0.997 70 G CA 0.340 45.411 45.100 -0.048 0.000 0.623 70 G HN 0.762 nan 8.290 nan 0.000 0.514 71 Q N 0.678 120.446 119.800 -0.054 0.000 2.332 71 Q HA 0.521 4.861 4.340 -0.000 0.000 0.263 71 Q C 0.320 176.312 176.000 -0.015 0.000 0.979 71 Q CA -0.364 55.416 55.803 -0.038 0.000 0.885 71 Q CB 0.413 29.119 28.738 -0.053 0.000 1.218 71 Q HN 0.479 nan 8.270 nan 0.000 0.405 72 R N 1.845 122.343 120.500 -0.003 0.000 2.445 72 R HA 0.734 5.074 4.340 -0.000 0.000 0.308 72 R C -1.781 174.523 176.300 0.007 0.000 0.961 72 R CA -0.160 55.946 56.100 0.010 0.000 0.862 72 R CB 1.488 31.799 30.300 0.018 0.000 1.144 72 R HN 0.661 nan 8.270 nan 0.000 0.447 73 A N 3.554 126.378 122.820 0.007 0.000 2.606 73 A HA 0.441 4.761 4.320 -0.000 0.000 0.293 73 A C -1.620 175.973 177.584 0.015 0.000 1.082 73 A CA -0.846 51.195 52.037 0.006 0.000 0.685 73 A CB 1.759 20.756 19.000 -0.004 0.000 1.284 73 A HN 0.658 nan 8.150 nan 0.000 0.408 74 K N 1.060 121.475 120.400 0.024 0.000 2.293 74 K HA 0.589 4.909 4.320 -0.000 0.000 0.267 74 K C -1.606 175.025 176.600 0.052 0.000 1.010 74 K CA -0.485 55.830 56.287 0.046 0.000 0.875 74 K CB 0.664 33.189 32.500 0.041 0.000 1.106 74 K HN 0.464 nan 8.250 nan 0.000 0.450 75 L N 3.932 125.207 121.223 0.087 0.000 2.255 75 L HA 0.294 4.634 4.340 -0.000 0.000 0.289 75 L C -0.358 176.614 176.870 0.170 0.000 1.046 75 L CA 0.041 54.938 54.840 0.096 0.000 0.816 75 L CB 1.428 43.516 42.059 0.048 0.000 1.197 75 L HN 0.588 nan 8.230 nan 0.000 0.427 76 T N 5.153 119.774 114.554 0.111 0.000 2.738 76 T HA 0.604 4.954 4.350 -0.000 0.000 0.298 76 T C 0.194 174.961 174.700 0.112 0.000 0.962 76 T CA -0.132 62.038 62.100 0.116 0.000 0.972 76 T CB 0.244 69.152 68.868 0.066 0.000 0.928 76 T HN 0.246 nan 8.240 nan 0.000 0.474 77 I N 3.120 123.801 120.570 0.185 0.000 2.389 77 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 77 I C 0.773 176.994 176.117 0.173 0.000 0.999 77 I CA -0.904 60.507 61.300 0.185 0.000 1.129 77 I CB 1.794 39.989 38.000 0.324 0.000 1.288 77 I HN 0.612 nan 8.210 nan 0.000 0.444 78 S N 6.058 121.825 115.700 0.111 0.000 2.617 78 S HA 0.371 4.841 4.470 -0.000 0.000 0.269 78 S C -1.828 172.890 174.600 0.198 0.000 1.292 78 S CA -1.074 57.204 58.200 0.129 0.000 1.010 78 S CB 1.178 64.426 63.200 0.080 0.000 0.944 78 S HN 0.386 nan 8.310 nan 0.000 0.536 79 P HA -0.110 nan 4.420 nan 0.000 0.216 79 P C 0.694 178.093 177.300 0.164 0.000 1.150 79 P CA 1.265 64.470 63.100 0.175 0.000 0.843 79 P CB -0.117 31.687 31.700 0.173 0.000 0.787 80 D N -1.881 118.636 120.400 0.196 0.000 2.218 80 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 80 D C 1.067 177.408 176.300 0.070 0.000 0.976 80 D CA 1.219 55.305 54.000 0.144 0.000 0.853 80 D CB -0.419 40.495 40.800 0.189 0.000 0.939 80 D HN 0.321 nan 8.370 nan 0.000 0.481 81 Y N -0.201 120.110 120.300 0.019 0.000 2.485 81 Y HA 0.417 4.967 4.550 -0.000 0.000 0.260 81 Y C 1.127 177.012 175.900 -0.025 0.000 1.173 81 Y CA -0.425 57.675 58.100 0.001 0.000 1.252 81 Y CB 0.419 38.898 38.460 0.032 0.000 1.123 81 Y HN -0.090 nan 8.280 nan 0.000 0.524 82 A N -1.473 121.404 122.820 0.096 0.000 3.191 82 A HA 0.377 4.697 4.320 -0.000 0.000 0.191 82 A C -0.229 177.238 177.584 -0.194 0.000 1.221 82 A CA -0.218 51.821 52.037 0.003 0.000 1.399 82 A CB -0.182 18.964 19.000 0.245 0.000 1.688 82 A HN 0.132 nan 8.150 nan 0.000 0.593 83 Y N 0.924 121.231 120.300 0.013 0.000 2.524 83 Y HA 0.414 4.964 4.550 -0.000 0.000 0.266 83 Y C 1.632 177.517 175.900 -0.024 0.000 1.180 83 Y CA 0.396 58.477 58.100 -0.032 0.000 1.244 83 Y CB 0.022 38.445 38.460 -0.061 0.000 1.125 83 Y HN 1.055 nan 8.280 nan 0.000 0.524 84 G N 1.197 110.053 108.800 0.092 0.000 2.564 84 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.273 84 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.273 84 G C 1.328 176.249 174.900 0.035 0.000 1.242 84 G CA 0.203 45.343 45.100 0.068 0.000 0.951 84 G HN 0.505 nan 8.290 nan 0.000 0.564 85 A N -2.040 120.796 122.820 0.026 0.000 1.940 85 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 85 A C 2.601 180.049 177.584 -0.227 0.000 1.176 85 A CA 3.257 55.233 52.037 -0.102 0.000 0.631 85 A CB -0.895 18.141 19.000 0.060 0.000 0.814 85 A HN 1.333 nan 8.150 nan 0.000 0.446 86 T N -1.189 113.317 114.554 -0.079 0.000 2.896 86 T HA 0.380 4.730 4.350 -0.000 0.000 0.263 86 T C 1.358 176.023 174.700 -0.058 0.000 1.050 86 T CA 1.379 63.445 62.100 -0.057 0.000 1.140 86 T CB -0.542 68.330 68.868 0.007 0.000 0.877 86 T HN 1.487 nan 8.240 nan 0.000 0.457 87 G N 0.861 109.658 108.800 -0.005 0.000 2.598 87 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 87 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 87 G C -0.581 174.355 174.900 0.060 0.000 1.302 87 G CA -0.117 44.985 45.100 0.004 0.000 0.903 87 G HN 0.646 nan 8.290 nan 0.000 0.575 88 H N 1.471 120.405 119.070 -0.227 0.000 2.860 88 H HA 0.593 5.149 4.556 -0.000 0.000 0.312 88 H C -2.307 172.899 175.328 -0.202 0.000 0.995 88 H CA -1.540 54.358 56.048 -0.249 0.000 1.311 88 H CB 1.467 30.938 29.762 -0.485 0.000 1.478 88 H HN 0.371 nan 8.280 nan 0.000 0.508 89 P HA 0.074 nan 4.420 nan 0.000 0.262 89 P C 0.920 178.071 177.300 -0.249 0.000 1.182 89 P CA 1.626 64.578 63.100 -0.246 0.000 0.761 89 P CB 0.622 32.190 31.700 -0.219 0.000 0.795 90 G N 2.472 111.172 108.800 -0.166 0.000 2.189 90 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.267 90 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.267 90 G C 0.601 175.423 174.900 -0.130 0.000 0.975 90 G CA 0.157 45.179 45.100 -0.131 0.000 0.644 90 G HN 0.494 nan 8.290 nan 0.000 0.537 91 I N -1.010 119.456 120.570 -0.172 0.000 3.859 91 I HA 0.297 4.467 4.170 -0.000 0.000 0.266 91 I C 0.262 176.208 176.117 -0.284 0.000 1.132 91 I CA 0.434 61.625 61.300 -0.182 0.000 1.361 91 I CB 0.018 37.920 38.000 -0.165 0.000 1.690 91 I HN -0.038 nan 8.210 nan 0.000 0.424 92 I N 3.729 124.093 120.570 -0.342 0.000 2.321 92 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 92 I C -2.306 173.689 176.117 -0.203 0.000 0.998 92 I CA -2.539 58.540 61.300 -0.368 0.000 1.227 92 I CB 0.351 38.049 38.000 -0.503 0.000 1.368 92 I HN -0.150 nan 8.210 nan 0.000 0.466 93 P HA 0.252 nan 4.420 nan 0.000 0.273 93 P C -2.530 174.701 177.300 -0.115 0.000 1.250 93 P CA -1.250 61.787 63.100 -0.106 0.000 0.793 93 P CB -0.253 31.409 31.700 -0.063 0.000 1.011 94 P HA -0.026 nan 4.420 nan 0.000 0.265 94 P C -0.472 176.665 177.300 -0.272 0.000 1.193 94 P CA 0.902 63.782 63.100 -0.367 0.000 0.765 94 P CB -0.283 31.129 31.700 -0.480 0.000 0.823 95 H N -0.958 118.133 119.070 0.035 0.000 2.819 95 H HA -0.162 4.394 4.556 -0.000 0.000 0.315 95 H C -0.040 175.315 175.328 0.044 0.000 1.242 95 H CA 0.624 56.697 56.048 0.041 0.000 1.157 95 H CB -2.016 27.764 29.762 0.031 0.000 1.451 95 H HN 0.528 nan 8.280 nan 0.000 0.430 96 A N 1.170 124.052 122.820 0.105 0.000 2.274 96 A HA 0.499 4.819 4.320 -0.000 0.000 0.309 96 A C 0.714 178.369 177.584 0.118 0.000 1.226 96 A CA -0.247 51.840 52.037 0.085 0.000 0.853 96 A CB 0.713 19.726 19.000 0.022 0.000 1.146 96 A HN 0.255 nan 8.150 nan 0.000 0.518 97 T N 3.469 118.088 114.554 0.109 0.000 2.869 97 T HA 0.478 4.828 4.350 -0.000 0.000 0.295 97 T C -0.070 174.705 174.700 0.125 0.000 0.987 97 T CA 0.307 62.479 62.100 0.120 0.000 1.109 97 T CB 0.037 68.960 68.868 0.092 0.000 0.932 97 T HN 0.438 nan 8.240 nan 0.000 0.518 98 L N 2.984 124.313 121.223 0.177 0.000 2.362 98 L HA 0.697 5.037 4.340 -0.000 0.000 0.271 98 L C -0.708 176.254 176.870 0.153 0.000 1.002 98 L CA -1.227 53.713 54.840 0.167 0.000 0.818 98 L CB 2.062 44.312 42.059 0.319 0.000 1.298 98 L HN 0.309 nan 8.230 nan 0.000 0.420 99 V N 2.412 122.328 119.914 0.004 0.000 2.444 99 V HA 0.459 4.579 4.120 -0.000 0.000 0.294 99 V C -0.841 175.208 176.094 -0.075 0.000 1.022 99 V CA -0.388 61.938 62.300 0.043 0.000 0.850 99 V CB 1.596 33.432 31.823 0.022 0.000 0.992 99 V HN 0.390 nan 8.190 nan 0.000 0.426 100 F N 2.463 122.507 119.950 0.156 0.000 2.467 100 F HA 0.460 4.987 4.527 -0.000 0.000 0.336 100 F C 0.144 176.002 175.800 0.096 0.000 1.123 100 F CA -0.619 57.494 58.000 0.188 0.000 0.964 100 F CB 1.759 40.966 39.000 0.345 0.000 1.136 100 F HN 0.434 nan 8.300 nan 0.000 0.447 101 D N 3.799 124.350 120.400 0.252 0.000 2.317 101 D HA 0.416 5.056 4.640 -0.000 0.000 0.234 101 D C -1.217 175.199 176.300 0.193 0.000 1.112 101 D CA -0.032 54.061 54.000 0.155 0.000 0.840 101 D CB 1.247 42.099 40.800 0.086 0.000 1.078 101 D HN 0.217 nan 8.370 nan 0.000 0.486 102 V N 4.181 124.159 119.914 0.105 0.000 2.531 102 V HA 0.345 4.465 4.120 -0.000 0.000 0.301 102 V C -0.013 176.111 176.094 0.050 0.000 1.034 102 V CA -0.955 61.384 62.300 0.065 0.000 0.865 102 V CB 1.725 33.434 31.823 -0.190 0.000 0.995 102 V HN 0.520 nan 8.190 nan 0.000 0.424 103 E N 3.644 123.910 120.200 0.110 0.000 2.145 103 E HA 0.434 4.784 4.350 -0.000 0.000 0.270 103 E C -1.218 175.424 176.600 0.071 0.000 0.906 103 E CA -0.959 55.491 56.400 0.082 0.000 0.761 103 E CB 1.707 31.472 29.700 0.108 0.000 1.116 103 E HN 0.587 nan 8.360 nan 0.000 0.408 104 L N 6.856 128.091 121.223 0.019 0.000 2.385 104 L HA 0.138 4.478 4.340 -0.000 0.000 0.285 104 L C 0.380 177.244 176.870 -0.010 0.000 1.125 104 L CA 0.528 55.366 54.840 -0.003 0.000 0.890 104 L CB 0.112 42.148 42.059 -0.038 0.000 1.251 104 L HN 0.854 nan 8.230 nan 0.000 0.445 105 L N 3.248 124.471 121.223 -0.000 0.000 2.072 105 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 105 L C 0.947 177.797 176.870 -0.033 0.000 1.079 105 L CA 0.829 55.664 54.840 -0.009 0.000 0.752 105 L CB -0.218 41.833 42.059 -0.014 0.000 0.906 105 L HN 0.610 nan 8.230 nan 0.000 0.436 106 K N -0.685 119.685 120.400 -0.050 0.000 2.639 106 K HA 0.398 4.718 4.320 -0.000 0.000 0.279 106 K C -1.882 174.669 176.600 -0.082 0.000 0.976 106 K CA -0.584 55.666 56.287 -0.061 0.000 0.861 106 K CB 1.418 33.886 32.500 -0.053 0.000 1.436 106 K HN -0.118 nan 8.250 nan 0.000 0.400 107 L N 1.858 123.032 121.223 -0.082 0.000 2.322 107 L HA 0.610 4.950 4.340 -0.000 0.000 0.269 107 L C -0.137 176.683 176.870 -0.084 0.000 1.012 107 L CA -0.719 54.063 54.840 -0.097 0.000 0.815 107 L CB 2.017 44.025 42.059 -0.085 0.000 1.295 107 L HN 0.733 nan 8.230 nan 0.000 0.438 108 E N 0.000 120.144 120.200 -0.093 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 108 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440