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 1wjp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGASP VENKEVYQCR LCNAKLSSLL EQGSHERLCR NAAVCPYCSL DATA SEQUENCE RFFSPELKQE HESKCEYKKL TCLECMRTFK SSFSIWRHQV EVHNQNNMAP DATA SEQUENCE TSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.241 115.940 115.700 -0.001 0.000 2.656 2 S HA 0.812 5.282 4.470 -0.001 0.000 0.265 2 S C -1.433 173.166 174.600 -0.001 0.000 1.132 2 S CA -0.713 57.486 58.200 -0.001 0.000 0.819 2 S CB 1.648 64.848 63.200 -0.001 0.000 1.119 2 S HN 0.493 8.802 8.310 -0.001 0.000 0.476 3 S N -1.120 114.580 115.700 -0.001 0.000 2.643 3 S HA 0.826 5.296 4.470 -0.001 0.000 0.270 3 S C -1.425 173.174 174.600 -0.001 0.000 1.166 3 S CA -0.202 57.998 58.200 -0.001 0.000 0.815 3 S CB 1.928 65.127 63.200 -0.001 0.000 1.139 3 S HN 0.908 9.217 8.310 -0.001 0.000 0.472 4 G N 0.583 109.382 108.800 -0.001 0.000 2.441 4 G HA2 0.529 4.489 3.960 -0.001 0.000 0.294 4 G HA3 0.529 4.489 3.960 -0.001 0.000 0.294 4 G C -2.313 172.587 174.900 -0.001 0.000 1.393 4 G CA -0.565 44.535 45.100 -0.001 0.000 0.796 4 G HN 0.598 8.887 8.290 -0.001 0.000 0.494 5 S N -1.018 114.682 115.700 -0.001 0.000 2.732 5 S HA 0.803 5.272 4.470 -0.001 0.000 0.293 5 S C -1.094 173.505 174.600 -0.001 0.000 1.159 5 S CA -0.662 57.537 58.200 -0.001 0.000 0.847 5 S CB 2.714 65.913 63.200 -0.001 0.000 1.169 5 S HN 0.542 8.851 8.310 -0.001 0.000 0.501 6 S N -1.033 114.666 115.700 -0.002 0.000 2.643 6 S HA 0.598 5.067 4.470 -0.002 0.000 0.270 6 S C -1.790 172.808 174.600 -0.002 0.000 1.166 6 S CA -0.662 57.537 58.200 -0.002 0.000 0.815 6 S CB 1.617 64.816 63.200 -0.002 0.000 1.139 6 S HN 0.757 9.066 8.310 -0.002 0.000 0.472 7 G N 0.192 108.991 108.800 -0.002 0.000 2.749 7 G HA2 0.801 4.760 3.960 -0.002 0.000 0.300 7 G HA3 0.801 4.760 3.960 -0.002 0.000 0.300 7 G C -2.444 172.454 174.900 -0.003 0.000 1.352 7 G CA -0.290 44.809 45.100 -0.002 0.000 0.789 7 G HN 0.661 8.950 8.290 -0.002 0.000 0.509 8 A N -0.628 122.190 122.820 -0.003 0.000 2.515 8 A HA 0.183 4.501 4.320 -0.003 0.000 0.292 8 A C -2.308 175.273 177.584 -0.004 0.000 1.065 8 A CA -0.344 51.691 52.037 -0.004 0.000 0.641 8 A CB 0.947 19.945 19.000 -0.004 0.000 1.306 8 A HN -0.091 8.057 8.150 -0.003 0.000 0.441 9 S N 0.676 116.373 115.700 -0.005 0.000 2.472 9 S HA 0.682 5.149 4.470 -0.005 0.000 0.303 9 S C -2.047 172.549 174.600 -0.006 0.000 1.099 9 S CA -1.101 57.096 58.200 -0.005 0.000 1.077 9 S CB 0.630 63.827 63.200 -0.005 0.000 1.031 9 S HN 0.461 8.768 8.310 -0.005 0.000 0.487 10 P HA 0.354 4.769 4.420 -0.009 0.000 0.282 10 P C -2.006 175.288 177.300 -0.010 0.000 1.286 10 P CA -0.606 62.488 63.100 -0.009 0.000 0.777 10 P CB 1.017 32.712 31.700 -0.009 0.000 1.184 11 V N -1.493 118.414 119.914 -0.013 0.000 2.881 11 V HA 0.197 4.308 4.120 -0.015 0.000 0.275 11 V C -1.952 174.131 176.094 -0.018 0.000 1.518 11 V CA -0.301 61.990 62.300 -0.015 0.000 0.936 11 V CB 1.739 33.554 31.823 -0.013 0.000 1.165 11 V HN -0.188 7.995 8.190 -0.013 0.000 0.447 12 E N 7.835 128.022 120.200 -0.022 0.000 2.210 12 E HA 0.384 4.718 4.350 -0.027 0.000 0.266 12 E C -1.632 174.948 176.600 -0.034 0.000 0.883 12 E CA -0.614 55.769 56.400 -0.029 0.000 0.761 12 E CB 1.119 30.800 29.700 -0.032 0.000 1.156 12 E HN 0.195 8.542 8.360 -0.022 0.000 0.412 13 N N 3.017 121.695 118.700 -0.037 0.000 2.777 13 N HA 0.070 4.781 4.740 -0.048 0.000 0.260 13 N C -1.622 173.861 175.510 -0.045 0.000 1.113 13 N CA 0.725 53.750 53.050 -0.041 0.000 0.996 13 N CB 0.617 39.085 38.487 -0.032 0.000 1.584 13 N HN 0.301 8.660 8.380 -0.036 0.000 0.573 14 K N -0.571 119.793 120.400 -0.060 0.000 2.755 14 K HA 0.128 4.420 4.320 -0.047 0.000 0.294 14 K C -1.902 174.645 176.600 -0.088 0.000 1.060 14 K CA -0.592 55.657 56.287 -0.063 0.000 0.845 14 K CB 0.695 33.158 32.500 -0.061 0.000 1.539 14 K HN -0.323 7.885 8.250 -0.070 0.000 0.379 15 E N 0.563 120.714 120.200 -0.082 0.000 3.197 15 E HA -0.287 4.027 4.350 -0.060 0.000 0.251 15 E C -1.604 174.862 176.600 -0.223 0.000 0.912 15 E CA 0.708 57.048 56.400 -0.099 0.000 0.960 15 E CB -0.248 29.418 29.700 -0.058 0.000 0.897 15 E HN 0.096 8.420 8.360 -0.060 0.000 0.550 16 V N 3.996 123.792 119.914 -0.196 0.000 2.823 16 V HA 0.243 4.059 4.120 -0.506 0.000 0.312 16 V C -1.500 174.503 176.094 -0.152 0.000 1.072 16 V CA -1.644 60.483 62.300 -0.289 0.000 0.937 16 V CB 2.921 34.647 31.823 -0.161 0.000 1.013 16 V HN -0.078 8.052 8.190 -0.100 0.000 0.430 17 Y N 4.968 125.246 120.300 -0.038 0.000 2.535 17 Y HA 0.193 4.724 4.550 -0.033 0.000 0.349 17 Y C -1.089 174.774 175.900 -0.061 0.000 0.992 17 Y CA -2.044 56.032 58.100 -0.041 0.000 1.248 17 Y CB -0.967 37.472 38.460 -0.035 0.000 1.124 17 Y HN 0.440 8.467 8.280 -0.422 0.000 0.520 18 Q N 2.075 121.927 119.800 0.086 0.000 2.227 18 Q HA 0.275 4.788 4.340 -0.035 -0.194 0.245 18 Q C -0.833 175.169 176.000 0.003 0.000 0.926 18 Q CA -1.102 54.704 55.803 0.004 0.000 0.895 18 Q CB 2.286 31.017 28.738 -0.012 0.000 1.230 18 Q HN 0.141 8.474 8.270 0.106 0.000 0.450 19 C N 3.071 122.350 119.300 -0.035 0.000 2.593 19 C HA 0.026 4.515 4.460 0.048 0.000 0.409 19 C C 0.764 175.758 174.990 0.007 0.000 1.304 19 C CA -0.008 59.020 59.018 0.016 0.000 2.007 19 C CB 1.343 29.125 27.740 0.069 0.000 2.614 19 C HN 0.138 8.300 8.230 -0.085 0.017 0.585 20 R N 6.899 127.409 120.500 0.017 0.000 2.404 20 R HA -0.014 4.323 4.340 -0.006 0.000 0.236 20 R C -0.927 175.370 176.300 -0.006 0.000 1.044 20 R CA 0.990 57.090 56.100 0.001 0.000 1.133 20 R CB -1.556 28.743 30.300 -0.001 0.000 1.142 20 R HN 0.639 8.928 8.270 0.032 0.000 0.512 21 L N -3.151 118.069 121.223 -0.005 0.000 2.678 21 L HA 0.247 4.575 4.340 -0.020 0.000 0.211 21 L C 0.419 177.265 176.870 -0.040 0.000 1.043 21 L CA 1.250 56.080 54.840 -0.016 0.000 0.881 21 L CB 1.082 43.138 42.059 -0.006 0.000 1.361 21 L HN -0.453 7.649 8.230 0.005 0.132 0.484 22 C N -6.223 113.027 119.300 -0.083 0.000 3.491 22 C HA 0.395 4.788 4.460 -0.112 0.000 0.298 22 C C -0.270 174.636 174.990 -0.142 0.000 1.424 22 C CA -1.541 57.373 59.018 -0.173 0.000 1.772 22 C CB 2.079 29.519 27.740 -0.501 0.000 2.447 22 C HN -0.414 7.785 8.230 -0.052 0.000 0.670 23 N N -0.045 118.600 118.700 -0.092 0.000 2.756 23 N HA -0.480 4.386 4.740 -0.054 -0.159 0.248 23 N C -1.789 173.659 175.510 -0.104 0.000 1.062 23 N CA 0.851 53.856 53.050 -0.074 0.000 0.696 23 N CB -2.077 36.379 38.487 -0.052 0.000 0.946 23 N HN 0.011 8.267 8.380 -0.066 0.084 0.548 24 A N -2.441 120.288 122.820 -0.152 0.000 2.288 24 A HA 0.183 4.418 4.320 -0.141 0.000 0.320 24 A C -0.603 176.875 177.584 -0.176 0.000 1.217 24 A CA -1.227 50.698 52.037 -0.187 0.000 0.840 24 A CB 1.627 20.457 19.000 -0.282 0.000 1.179 24 A HN -0.332 7.728 8.150 -0.150 0.000 0.504 25 K N 4.283 124.609 120.400 -0.123 0.000 2.436 25 K HA -0.274 4.112 4.320 -0.079 -0.114 0.282 25 K C -0.740 175.788 176.600 -0.120 0.000 1.044 25 K CA 0.738 56.965 56.287 -0.100 0.000 1.028 25 K CB 0.006 32.456 32.500 -0.082 0.000 0.919 25 K HN 0.392 8.579 8.250 -0.105 0.000 0.474 26 L N 4.142 125.313 121.223 -0.087 0.000 2.567 26 L HA 0.136 4.398 4.340 -0.130 0.000 0.238 26 L C 1.053 177.903 176.870 -0.033 0.000 1.168 26 L CA -1.530 53.270 54.840 -0.067 0.000 0.817 26 L CB 0.310 42.376 42.059 0.012 0.000 1.409 26 L HN 0.501 8.591 8.230 -0.044 0.114 0.502 27 S N -1.454 114.247 115.700 0.002 0.000 2.511 27 S HA 0.017 4.470 4.470 -0.029 0.000 0.214 27 S C -0.509 174.116 174.600 0.042 0.000 0.997 27 S CA 0.830 59.032 58.200 0.002 0.000 0.908 27 S CB 0.403 63.607 63.200 0.007 0.000 0.803 27 S HN 0.103 8.530 8.310 0.013 -0.110 0.504 28 S N -1.771 114.009 115.700 0.134 0.000 2.643 28 S HA 0.104 4.748 4.470 0.290 0.000 0.266 28 S C -1.159 173.647 174.600 0.345 0.000 1.130 28 S CA -0.325 58.024 58.200 0.248 0.000 0.817 28 S CB 1.089 64.368 63.200 0.131 0.000 1.107 28 S HN -0.974 7.418 8.310 0.136 0.000 0.471 29 L N 1.878 123.250 121.223 0.247 0.000 2.265 29 L HA -0.138 3.892 4.340 -0.516 0.000 0.215 29 L C 1.292 178.119 176.870 -0.072 0.000 1.117 29 L CA 2.717 57.444 54.840 -0.189 0.000 0.782 29 L CB 0.092 41.976 42.059 -0.292 0.000 0.914 29 L HN 0.426 8.861 8.230 0.340 0.000 0.441 30 L N -0.245 120.986 121.223 0.012 0.000 2.095 30 L HA -0.268 4.068 4.340 -0.008 0.000 0.204 30 L C 1.315 178.207 176.870 0.035 0.000 1.080 30 L CA 3.146 57.995 54.840 0.014 0.000 0.759 30 L CB -0.526 41.548 42.059 0.025 0.000 0.914 30 L HN -0.248 7.975 8.230 0.052 0.038 0.439 31 E N -1.917 118.318 120.200 0.060 0.000 2.265 31 E HA -0.405 3.992 4.350 0.080 0.000 0.196 31 E C 2.512 179.168 176.600 0.093 0.000 0.996 31 E CA 3.129 59.574 56.400 0.075 0.000 0.832 31 E CB -0.426 29.311 29.700 0.061 0.000 0.756 31 E HN 0.313 8.715 8.360 0.071 0.000 0.491 32 Q N -0.088 119.750 119.800 0.063 0.000 2.062 32 Q HA -0.220 4.171 4.340 0.085 0.000 0.196 32 Q C 2.264 178.299 176.000 0.058 0.000 0.967 32 Q CA 2.751 58.588 55.803 0.057 0.000 0.832 32 Q CB -0.104 28.629 28.738 -0.007 0.000 0.899 32 Q HN -0.535 7.617 8.270 0.047 0.146 0.442 33 G N -2.489 106.320 108.800 0.016 0.000 2.422 33 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 33 G HA3 -0.226 3.729 3.960 -0.009 0.000 0.218 33 G C 0.945 175.862 174.900 0.029 0.000 1.140 33 G CA 1.513 46.618 45.100 0.008 0.000 0.775 33 G HN -0.613 7.674 8.290 -0.004 0.000 0.545 34 S N 1.122 116.852 115.700 0.051 0.000 2.387 34 S HA -0.086 4.401 4.470 0.029 0.000 0.221 34 S C 1.779 176.423 174.600 0.073 0.000 1.041 34 S CA 2.609 60.840 58.200 0.052 0.000 0.959 34 S CB 0.583 63.816 63.200 0.055 0.000 0.843 34 S HN -0.423 7.902 8.310 0.057 0.019 0.488 35 H N 3.050 122.134 119.070 0.023 0.000 2.518 35 H HA -0.269 4.316 4.556 0.049 0.000 0.294 35 H C 1.713 177.060 175.328 0.032 0.000 1.083 35 H CA 3.240 59.309 56.048 0.035 0.000 1.264 35 H CB -0.015 29.766 29.762 0.031 0.000 1.370 35 H HN 0.046 8.331 8.280 0.203 0.117 0.560 36 E N -3.047 117.165 120.200 0.020 0.000 2.230 36 E HA -0.140 4.176 4.350 -0.057 0.000 0.192 36 E C 0.772 177.340 176.600 -0.052 0.000 0.987 36 E CA 1.634 58.019 56.400 -0.026 0.000 0.841 36 E CB -0.013 29.697 29.700 0.017 0.000 0.783 36 E HN -0.632 7.716 8.360 0.081 0.060 0.481 37 R N -2.352 118.126 120.500 -0.037 0.000 2.073 37 R HA -0.195 4.129 4.340 -0.027 0.000 0.229 37 R C 2.550 178.823 176.300 -0.044 0.000 1.120 37 R CA 2.889 58.971 56.100 -0.031 0.000 0.967 37 R CB 0.653 30.945 30.300 -0.014 0.000 0.862 37 R HN -0.035 8.058 8.270 -0.018 0.167 0.436 38 L N -4.835 116.350 121.223 -0.064 0.000 2.209 38 L HA 0.390 4.942 4.340 -0.036 -0.234 0.207 38 L C 1.391 178.215 176.870 -0.076 0.000 1.094 38 L CA 1.804 56.608 54.840 -0.059 0.000 0.790 38 L CB -0.201 41.832 42.059 -0.044 0.000 0.932 38 L HN -0.681 7.506 8.230 -0.072 0.000 0.447 39 C N -2.401 116.799 119.300 -0.167 0.000 2.546 39 C HA -0.126 4.344 4.460 0.018 0.000 0.275 39 C C 0.972 175.942 174.990 -0.032 0.000 1.393 39 C CA 0.181 59.129 59.018 -0.116 0.000 1.703 39 C CB -2.510 25.010 27.740 -0.366 0.000 1.710 39 C HN -0.318 7.765 8.230 -0.244 0.000 0.581 40 R N -1.482 118.994 120.500 -0.041 0.000 2.342 40 R HA 0.026 4.350 4.340 -0.027 0.000 0.204 40 R C -0.501 175.785 176.300 -0.023 0.000 0.882 40 R CA 1.506 57.588 56.100 -0.030 0.000 1.041 40 R CB 1.612 31.890 30.300 -0.036 0.000 1.188 40 R HN -0.624 7.498 8.270 -0.054 0.116 0.598 41 N N -3.623 115.065 118.700 -0.020 0.000 2.197 41 N HA 0.106 4.837 4.740 -0.015 0.000 0.228 41 N C 0.069 175.574 175.510 -0.008 0.000 1.212 41 N CA -0.621 52.420 53.050 -0.015 0.000 0.883 41 N CB -0.334 38.141 38.487 -0.020 0.000 1.107 41 N HN -0.787 7.479 8.380 -0.025 0.099 0.519 42 A N 1.616 124.435 122.820 -0.001 0.000 1.865 42 A HA -0.199 4.108 4.320 -0.021 0.000 0.217 42 A C -0.424 177.159 177.584 -0.002 0.000 1.191 42 A CA 2.276 54.308 52.037 -0.009 0.000 0.623 42 A CB -0.011 18.984 19.000 -0.009 0.000 0.826 42 A HN -0.393 7.698 8.150 0.003 0.061 0.444 43 A N -2.924 119.922 122.820 0.043 0.000 2.410 43 A HA 0.289 4.623 4.320 0.023 0.000 0.289 43 A C -2.338 175.321 177.584 0.124 0.000 1.200 43 A CA -0.780 51.301 52.037 0.074 0.000 0.751 43 A CB 1.743 20.800 19.000 0.095 0.000 1.161 43 A HN -0.560 7.629 8.150 0.065 0.000 0.459 44 V N 2.741 122.688 119.914 0.056 0.000 2.350 44 V HA 0.306 4.697 4.120 0.053 -0.239 0.285 44 V C 0.101 176.205 176.094 0.015 0.000 1.014 44 V CA -1.980 60.341 62.300 0.034 0.000 0.831 44 V CB 1.459 33.276 31.823 -0.010 0.000 1.000 44 V HN -0.056 8.147 8.190 0.021 0.000 0.433 45 C N 9.606 128.942 119.300 0.061 0.000 2.657 45 C HA 0.202 4.637 4.460 -0.042 0.000 0.404 45 C C -0.049 174.889 174.990 -0.087 0.000 1.369 45 C CA -2.612 56.418 59.018 0.020 0.000 1.665 45 C CB -0.090 27.781 27.740 0.218 0.000 2.453 45 C HN 0.707 9.005 8.230 0.114 0.000 0.599 46 P HA -0.031 4.325 4.420 -0.106 0.000 0.244 46 P C -1.466 175.758 177.300 -0.127 0.000 1.211 46 P CA 0.946 63.910 63.100 -0.227 0.000 0.760 46 P CB -0.526 30.992 31.700 -0.304 0.000 0.961 47 Y N -4.590 115.772 120.300 0.103 0.000 2.333 47 Y HA 0.154 4.809 4.550 0.175 0.000 0.287 47 Y C 1.869 177.823 175.900 0.088 0.000 1.149 47 Y CA 0.860 59.055 58.100 0.157 0.000 1.193 47 Y CB 0.128 38.706 38.460 0.197 0.000 1.175 47 Y HN -0.737 7.356 8.280 -0.104 0.125 0.518 48 C N -5.429 113.925 119.300 0.091 0.000 2.906 48 C HA 0.257 4.159 4.460 -0.929 0.000 0.274 48 C C -0.366 174.481 174.990 -0.239 0.000 1.257 48 C CA -1.116 57.644 59.018 -0.430 0.000 1.695 48 C CB 0.159 27.619 27.740 -0.466 0.000 1.958 48 C HN -0.325 8.046 8.230 0.235 0.000 0.619 49 S N -0.269 115.381 115.700 -0.083 0.000 3.711 49 S HA -0.479 4.099 4.470 -0.049 -0.137 0.374 49 S C -1.019 173.520 174.600 -0.103 0.000 0.969 49 S CA 1.065 59.219 58.200 -0.076 0.000 1.198 49 S CB -1.834 61.320 63.200 -0.077 0.000 0.903 49 S HN 0.119 8.357 8.310 -0.016 0.062 0.493 50 L N -2.328 118.841 121.223 -0.090 0.000 2.543 50 L HA -0.023 4.177 4.340 -0.234 0.000 0.231 50 L C -0.654 176.107 176.870 -0.181 0.000 1.194 50 L CA 0.086 54.809 54.840 -0.195 0.000 0.823 50 L CB 1.508 43.405 42.059 -0.270 0.000 1.374 50 L HN -0.100 8.116 8.230 -0.024 0.000 0.507 51 R N -2.026 118.253 120.500 -0.368 0.000 2.605 51 R HA 0.446 4.955 4.340 -0.068 -0.210 0.291 51 R C -0.747 175.338 176.300 -0.357 0.000 1.226 51 R CA -0.631 55.333 56.100 -0.227 0.000 0.981 51 R CB 1.316 31.522 30.300 -0.156 0.000 1.215 51 R HN 0.125 8.019 8.270 -0.627 0.000 0.428 52 F N 2.994 122.924 119.950 -0.034 0.000 2.518 52 F HA 0.379 4.919 4.527 0.021 0.000 0.338 52 F C 0.175 176.019 175.800 0.074 0.000 1.065 52 F CA -1.532 56.472 58.000 0.007 0.000 1.012 52 F CB 1.502 40.489 39.000 -0.022 0.000 1.297 52 F HN 0.379 8.832 8.300 0.255 0.000 0.489 53 F N -0.302 119.756 119.950 0.180 0.000 2.187 53 F HA -0.014 4.533 4.527 0.034 0.000 0.295 53 F C -0.524 175.319 175.800 0.071 0.000 1.091 53 F CA 1.186 59.237 58.000 0.085 0.000 1.308 53 F CB 0.770 39.822 39.000 0.087 0.000 1.030 53 F HN 0.159 8.752 8.300 0.489 0.000 0.487 54 S N -1.213 114.258 115.700 -0.381 0.000 2.607 54 S HA 0.410 4.527 4.470 -0.589 0.000 0.303 54 S C -1.263 173.213 174.600 -0.206 0.000 1.086 54 S CA -2.684 55.213 58.200 -0.506 0.000 0.995 54 S CB 0.533 63.371 63.200 -0.604 0.000 1.084 54 S HN -0.657 7.608 8.310 -0.076 0.000 0.507 55 P HA -0.022 4.347 4.420 -0.084 0.000 0.221 55 P C 0.921 178.139 177.300 -0.136 0.000 1.150 55 P CA 1.920 64.949 63.100 -0.119 0.000 0.800 55 P CB 0.474 32.115 31.700 -0.099 0.000 0.787 56 E N -1.311 118.798 120.200 -0.152 0.000 2.072 56 E HA -0.213 4.069 4.350 -0.113 0.000 0.190 56 E C 2.524 179.012 176.600 -0.187 0.000 0.982 56 E CA 2.616 58.934 56.400 -0.138 0.000 0.803 56 E CB -1.189 28.443 29.700 -0.113 0.000 0.755 56 E HN 0.471 8.702 8.360 -0.170 0.028 0.453 57 L N -1.136 119.947 121.223 -0.233 0.000 2.051 57 L HA -0.369 3.822 4.340 -0.248 0.000 0.214 57 L C 2.197 178.644 176.870 -0.705 0.000 1.076 57 L CA 3.113 57.734 54.840 -0.365 0.000 0.758 57 L CB -0.559 41.338 42.059 -0.270 0.000 0.890 57 L HN -0.046 8.063 8.230 -0.201 0.000 0.433 58 K N -1.648 118.340 120.400 -0.686 0.000 2.031 58 K HA -0.352 3.299 4.320 -1.116 0.000 0.205 58 K C 2.014 178.484 176.600 -0.216 0.000 1.049 58 K CA 2.901 58.827 56.287 -0.601 0.000 0.939 58 K CB -0.518 31.861 32.500 -0.201 0.000 0.717 58 K HN -0.717 7.260 8.250 -0.440 0.009 0.438 59 Q N -0.926 118.781 119.800 -0.155 0.000 2.133 59 Q HA -0.344 4.170 4.340 -0.044 -0.201 0.208 59 Q C 3.050 179.016 176.000 -0.056 0.000 0.991 59 Q CA 3.277 59.034 55.803 -0.076 0.000 0.867 59 Q CB -0.190 28.505 28.738 -0.072 0.000 0.911 59 Q HN -0.406 7.693 8.270 -0.176 0.065 0.417 60 E N -2.539 117.607 120.200 -0.090 0.000 2.047 60 E HA -0.250 4.077 4.350 -0.038 0.000 0.191 60 E C 2.267 178.851 176.600 -0.025 0.000 0.987 60 E CA 1.982 58.348 56.400 -0.056 0.000 0.799 60 E CB -0.601 29.060 29.700 -0.065 0.000 0.752 60 E HN -0.440 7.829 8.360 -0.140 0.007 0.449 61 H N 1.362 120.344 119.070 -0.147 0.000 2.319 61 H HA -0.346 4.205 4.556 -0.009 0.000 0.299 61 H C 1.988 177.347 175.328 0.051 0.000 1.092 61 H CA 3.132 59.148 56.048 -0.054 0.000 1.302 61 H CB 0.250 29.948 29.762 -0.107 0.000 1.373 61 H HN -0.633 7.525 8.280 -0.093 0.066 0.497 62 E N -2.784 117.422 120.200 0.010 0.000 2.208 62 E HA -0.393 4.070 4.350 0.190 0.000 0.202 62 E C 1.816 178.430 176.600 0.024 0.000 1.014 62 E CA 2.584 59.048 56.400 0.108 0.000 0.819 62 E CB -0.276 29.543 29.700 0.199 0.000 0.735 62 E HN 0.300 8.730 8.360 0.115 0.000 0.469 63 S N -2.984 112.701 115.700 -0.027 0.000 2.371 63 S HA -0.150 4.314 4.470 -0.010 0.000 0.224 63 S C 0.748 175.304 174.600 -0.073 0.000 1.029 63 S CA 2.208 60.389 58.200 -0.032 0.000 0.978 63 S CB 0.441 63.629 63.200 -0.020 0.000 0.833 63 S HN -0.440 7.705 8.310 -0.026 0.149 0.466 64 K N -3.040 117.293 120.400 -0.112 0.000 2.410 64 K HA 0.079 4.359 4.320 -0.067 0.000 0.200 64 K C 0.383 176.880 176.600 -0.172 0.000 1.023 64 K CA -0.510 55.718 56.287 -0.100 0.000 1.149 64 K CB -0.006 32.470 32.500 -0.040 0.000 0.859 64 K HN -0.430 7.646 8.250 -0.125 0.099 0.514 65 C N 3.454 122.570 119.300 -0.307 0.000 2.676 65 C HA -0.092 4.128 4.460 -0.399 0.000 0.416 65 C C 1.045 175.989 174.990 -0.078 0.000 1.299 65 C CA 0.253 59.082 59.018 -0.315 0.000 2.048 65 C CB 0.376 27.961 27.740 -0.258 0.000 2.713 65 C HN -0.076 7.786 8.230 -0.275 0.204 0.624 66 E N 6.854 127.092 120.200 0.063 0.000 2.216 66 E HA -0.220 4.127 4.350 -0.005 0.000 0.192 66 E C 1.050 177.689 176.600 0.065 0.000 0.973 66 E CA 1.639 58.078 56.400 0.064 0.000 0.851 66 E CB -0.164 29.602 29.700 0.110 0.000 0.804 66 E HN 0.364 8.816 8.360 0.152 0.000 0.477 67 Y N 0.287 120.596 120.300 0.016 0.000 2.352 67 Y HA -0.339 4.238 4.550 0.046 0.000 0.292 67 Y C 1.455 177.288 175.900 -0.112 0.000 1.136 67 Y CA 2.595 60.717 58.100 0.037 0.000 1.227 67 Y CB -0.024 38.533 38.460 0.162 0.000 0.991 67 Y HN -0.542 8.025 8.280 0.479 0.000 0.545 68 K N -0.894 119.366 120.400 -0.232 0.000 2.015 68 K HA -0.476 2.795 4.320 -1.749 0.000 0.216 68 K C 2.132 178.487 176.600 -0.408 0.000 1.052 68 K CA 3.309 59.079 56.287 -0.861 0.000 0.937 68 K CB -0.254 31.740 32.500 -0.843 0.000 0.719 68 K HN -0.423 7.737 8.250 -0.100 0.030 0.446 69 K N -4.042 116.219 120.400 -0.231 0.000 2.160 69 K HA -0.233 4.006 4.320 -0.135 0.000 0.206 69 K C 0.883 177.427 176.600 -0.094 0.000 1.047 69 K CA 2.238 58.442 56.287 -0.137 0.000 0.930 69 K CB -0.812 31.628 32.500 -0.100 0.000 0.720 69 K HN -0.236 7.888 8.250 -0.209 0.000 0.450 70 L N -1.184 119.988 121.223 -0.085 0.000 2.715 70 L HA 0.201 4.520 4.340 -0.035 0.000 0.238 70 L C -1.286 175.629 176.870 0.076 0.000 1.212 70 L CA -0.743 54.078 54.840 -0.031 0.000 1.017 70 L CB -0.850 41.148 42.059 -0.102 0.000 1.269 70 L HN -0.803 7.226 8.230 -0.107 0.137 0.452 71 T N 0.982 115.565 114.554 0.047 0.000 2.864 71 T HA 0.255 4.753 4.350 0.245 0.000 0.310 71 T C -1.433 173.335 174.700 0.114 0.000 1.040 71 T CA -0.978 61.212 62.100 0.150 0.000 0.977 71 T CB 0.661 69.651 68.868 0.204 0.000 0.976 71 T HN -0.137 7.891 8.240 -0.040 0.188 0.459 72 C N 10.058 129.453 119.300 0.158 0.000 2.734 72 C HA 0.012 4.616 4.460 0.012 -0.136 0.398 72 C C 1.854 176.893 174.990 0.083 0.000 1.090 72 C CA -0.334 58.739 59.018 0.092 0.000 1.251 72 C CB -2.496 25.352 27.740 0.181 0.000 1.789 72 C HN 0.459 8.759 8.230 0.257 0.084 0.556 73 L N 6.103 127.359 121.223 0.056 0.000 2.051 73 L HA -0.429 3.984 4.340 0.121 0.000 0.214 73 L C 2.332 179.227 176.870 0.041 0.000 1.076 73 L CA 3.236 58.118 54.840 0.070 0.000 0.758 73 L CB -0.701 41.389 42.059 0.052 0.000 0.890 73 L HN 0.091 8.321 8.230 0.033 0.020 0.433 74 E N -0.175 120.003 120.200 -0.036 0.000 2.068 74 E HA -0.323 4.022 4.350 -0.009 0.000 0.207 74 E C 0.704 177.352 176.600 0.080 0.000 1.032 74 E CA 2.994 59.365 56.400 -0.048 0.000 0.839 74 E CB -0.177 29.302 29.700 -0.369 0.000 0.758 74 E HN 0.308 8.607 8.360 -0.086 0.010 0.457 75 C N -5.321 114.059 119.300 0.133 0.000 2.647 75 C HA 0.299 4.858 4.460 0.165 0.000 0.296 75 C C -0.369 174.715 174.990 0.157 0.000 1.403 75 C CA -2.270 56.867 59.018 0.198 0.000 1.781 75 C CB -0.913 27.026 27.740 0.332 0.000 2.464 75 C HN -0.376 7.909 8.230 0.091 0.000 0.559 76 M N 1.151 120.830 119.600 0.131 0.000 2.140 76 M HA -0.448 4.144 4.480 0.148 -0.023 0.191 76 M C -1.508 174.871 176.300 0.132 0.000 0.454 76 M CA 1.157 56.534 55.300 0.129 0.000 0.403 76 M CB -2.490 30.167 32.600 0.094 0.000 1.031 76 M HN -0.285 7.857 8.290 0.114 0.217 0.937 77 R N 0.415 121.019 120.500 0.173 0.000 2.371 77 R HA 0.263 4.639 4.340 0.060 0.000 0.312 77 R C -1.231 175.216 176.300 0.244 0.000 0.980 77 R CA -1.403 54.780 56.100 0.138 0.000 0.867 77 R CB 2.049 32.417 30.300 0.112 0.000 1.163 77 R HN -0.542 7.853 8.270 0.202 -0.003 0.492 78 T N 7.502 122.150 114.554 0.157 0.000 2.882 78 T HA 0.375 5.100 4.350 0.372 -0.151 0.287 78 T C -0.390 174.397 174.700 0.145 0.000 1.014 78 T CA 1.153 63.410 62.100 0.262 0.000 1.049 78 T CB 0.758 69.782 68.868 0.260 0.000 1.001 78 T HN 0.260 8.550 8.240 0.084 0.000 0.525 79 F N 1.845 121.818 119.950 0.038 0.000 2.764 79 F HA 0.294 4.828 4.527 0.012 0.000 0.347 79 F C -0.680 175.118 175.800 -0.003 0.000 1.151 79 F CA -1.611 56.394 58.000 0.009 0.000 1.021 79 F CB 2.066 41.059 39.000 -0.011 0.000 1.438 79 F HN -0.207 8.337 8.300 0.407 0.000 0.516 80 K N -0.311 120.210 120.400 0.203 0.000 2.128 80 K HA -0.023 4.327 4.320 0.050 0.000 0.202 80 K C -0.580 176.027 176.600 0.012 0.000 1.050 80 K CA 1.282 57.618 56.287 0.082 0.000 0.966 80 K CB 0.441 32.999 32.500 0.097 0.000 0.759 80 K HN 0.289 8.711 8.250 0.288 0.000 0.454 81 S N -5.753 109.998 115.700 0.084 0.000 2.811 81 S HA 0.277 4.729 4.470 -0.029 0.000 0.311 81 S C 0.120 174.748 174.600 0.047 0.000 1.152 81 S CA -1.226 57.000 58.200 0.043 0.000 0.864 81 S CB 1.779 65.032 63.200 0.088 0.000 1.226 81 S HN -0.776 7.637 8.310 0.172 0.000 0.541 82 S N 0.669 116.393 115.700 0.039 0.000 2.404 82 S HA -0.039 4.425 4.470 -0.010 0.000 0.223 82 S C 1.425 176.081 174.600 0.093 0.000 1.040 82 S CA 2.436 60.652 58.200 0.027 0.000 0.957 82 S CB -0.281 62.916 63.200 -0.006 0.000 0.826 82 S HN 0.403 8.736 8.310 0.038 0.000 0.491 83 F N 3.273 123.219 119.950 -0.007 0.000 2.126 83 F HA -0.253 4.295 4.527 0.035 0.000 0.299 83 F C 1.466 177.344 175.800 0.130 0.000 1.096 83 F CA 2.775 60.802 58.000 0.046 0.000 1.255 83 F CB 0.022 39.025 39.000 0.004 0.000 0.997 83 F HN -0.534 7.910 8.300 0.240 0.000 0.479 84 S N -0.626 115.129 115.700 0.091 0.000 2.343 84 S HA -0.361 4.087 4.470 -0.035 0.000 0.219 84 S C 2.233 176.741 174.600 -0.154 0.000 1.033 84 S CA 3.297 61.513 58.200 0.027 0.000 1.014 84 S CB -0.110 63.218 63.200 0.214 0.000 0.915 84 S HN -0.487 7.945 8.310 0.219 0.009 0.435 85 I N 2.423 122.772 120.570 -0.368 0.000 2.226 85 I HA -0.414 2.596 4.170 -1.933 0.000 0.245 85 I C 0.760 176.644 176.117 -0.388 0.000 1.100 85 I CA 3.079 63.791 61.300 -0.981 0.000 1.374 85 I CB 0.125 37.551 38.000 -0.957 0.000 1.057 85 I HN -0.968 7.135 8.210 -0.179 0.000 0.413 86 W N 0.123 121.214 121.300 -0.348 0.000 2.290 86 W HA -0.541 3.998 4.660 -0.203 0.000 0.318 86 W C 1.468 177.842 176.519 -0.241 0.000 1.248 86 W CA 5.020 62.215 57.345 -0.251 0.000 1.263 86 W CB -0.342 28.991 29.460 -0.213 0.000 1.147 86 W HN 0.392 8.469 8.180 0.009 0.108 0.494 87 R N -4.839 115.509 120.500 -0.252 0.000 2.120 87 R HA -0.426 3.597 4.340 -0.529 0.000 0.234 87 R C 2.464 178.616 176.300 -0.247 0.000 1.123 87 R CA 2.819 58.714 56.100 -0.341 0.000 0.975 87 R CB -1.008 29.145 30.300 -0.245 0.000 0.866 87 R HN -0.595 7.570 8.270 -0.168 0.004 0.446 88 H N 0.340 119.254 119.070 -0.259 0.000 2.462 88 H HA -0.166 4.353 4.556 -0.062 0.000 0.292 88 H C 1.840 177.118 175.328 -0.084 0.000 1.049 88 H CA 3.432 59.402 56.048 -0.129 0.000 1.334 88 H CB -0.086 29.626 29.762 -0.083 0.000 1.404 88 H HN 0.150 8.209 8.280 -0.141 0.136 0.544 89 Q N -2.709 116.938 119.800 -0.254 0.000 2.396 89 Q HA 0.009 4.302 4.340 -0.079 0.000 0.209 89 Q C 1.577 177.403 176.000 -0.291 0.000 0.906 89 Q CA 2.044 57.719 55.803 -0.212 0.000 0.927 89 Q CB 0.642 29.269 28.738 -0.185 0.000 1.069 89 Q HN 0.059 8.042 8.270 -0.248 0.139 0.523 90 V N 0.277 119.901 119.914 -0.484 0.000 2.949 90 V HA -0.213 3.634 4.120 -0.456 0.000 0.245 90 V C 1.898 177.761 176.094 -0.386 0.000 1.086 90 V CA 3.774 65.733 62.300 -0.569 0.000 1.097 90 V CB 0.258 31.416 31.823 -1.107 0.000 0.762 90 V HN 0.256 7.982 8.190 -0.513 0.156 0.470 91 E N 0.142 120.140 120.200 -0.336 0.000 2.190 91 E HA -0.187 4.033 4.350 -0.217 0.000 0.191 91 E C 0.593 177.064 176.600 -0.214 0.000 0.978 91 E CA 2.758 59.017 56.400 -0.235 0.000 0.839 91 E CB 0.368 29.958 29.700 -0.183 0.000 0.787 91 E HN 0.177 8.211 8.360 -0.358 0.111 0.473 92 V N -1.318 118.434 119.914 -0.271 0.000 2.502 92 V HA -0.139 3.827 4.120 -0.257 0.000 0.234 92 V C 1.478 177.365 176.094 -0.346 0.000 1.072 92 V CA 2.049 64.151 62.300 -0.330 0.000 1.094 92 V CB 0.463 31.995 31.823 -0.484 0.000 0.761 92 V HN -0.627 7.381 8.190 -0.303 0.000 0.489 93 H N -1.970 116.936 119.070 -0.274 0.000 2.495 93 H HA -0.109 4.358 4.556 -0.148 0.000 0.287 93 H C -0.648 174.576 175.328 -0.172 0.000 1.033 93 H CA 1.283 57.215 56.048 -0.193 0.000 1.307 93 H CB 0.441 30.094 29.762 -0.182 0.000 1.401 93 H HN -0.582 7.557 8.280 -0.235 0.000 0.555 94 N N -3.724 114.908 118.700 -0.114 0.000 2.714 94 N HA -0.349 4.378 4.740 -0.220 -0.119 0.253 94 N C -0.140 175.307 175.510 -0.105 0.000 1.024 94 N CA 0.492 53.454 53.050 -0.147 0.000 0.726 94 N CB -1.614 36.801 38.487 -0.119 0.000 0.908 94 N HN -0.128 7.995 8.380 -0.164 0.159 0.542 95 Q N -0.950 118.781 119.800 -0.115 0.000 2.204 95 Q HA -0.158 4.159 4.340 -0.039 0.000 0.198 95 Q C -0.239 175.733 176.000 -0.047 0.000 0.946 95 Q CA 1.584 57.348 55.803 -0.066 0.000 0.859 95 Q CB 0.791 29.494 28.738 -0.059 0.000 0.946 95 Q HN 0.273 8.328 8.270 -0.162 0.118 0.474 96 N N -2.281 116.355 118.700 -0.106 0.000 2.721 96 N HA -0.389 4.362 4.740 0.018 0.000 0.249 96 N C -1.322 174.325 175.510 0.228 0.000 1.072 96 N CA 0.099 53.182 53.050 0.055 0.000 0.710 96 N CB -0.535 37.976 38.487 0.039 0.000 0.993 96 N HN 0.257 8.486 8.380 -0.252 0.000 0.547 97 N N -2.516 116.311 118.700 0.212 0.000 2.149 97 N HA -0.289 4.510 4.740 0.097 0.000 0.215 97 N C 0.004 175.623 175.510 0.181 0.000 1.357 97 N CA 0.677 53.825 53.050 0.162 0.000 0.869 97 N CB 0.396 38.957 38.487 0.123 0.000 1.063 97 N HN -0.284 8.173 8.380 0.148 0.011 0.439 98 M N -0.251 119.398 119.600 0.082 0.000 2.429 98 M HA -0.098 4.405 4.480 0.037 0.000 0.334 98 M C -0.981 175.302 176.300 -0.028 0.000 1.560 98 M CA 0.597 55.915 55.300 0.029 0.000 1.291 98 M CB -0.564 32.040 32.600 0.006 0.000 1.754 98 M HN 0.028 8.354 8.290 0.060 0.000 0.456 99 A N 7.371 130.127 122.820 -0.106 0.000 2.445 99 A HA 0.180 4.320 4.320 -0.300 0.000 0.242 99 A C -1.055 176.417 177.584 -0.187 0.000 1.075 99 A CA -1.350 50.517 52.037 -0.284 0.000 0.777 99 A CB -0.730 17.918 19.000 -0.587 0.000 1.013 99 A HN 0.051 8.163 8.150 -0.064 0.000 0.493 100 P HA 0.032 4.397 4.420 -0.093 0.000 0.275 100 P C -0.758 176.470 177.300 -0.121 0.000 1.270 100 P CA -0.841 62.187 63.100 -0.120 0.000 0.791 100 P CB 0.741 32.379 31.700 -0.103 0.000 1.089 101 T N 0.511 115.011 114.554 -0.090 0.000 2.817 101 T HA -0.101 4.199 4.350 -0.083 0.000 0.295 101 T C 0.456 175.099 174.700 -0.094 0.000 0.958 101 T CA 0.311 62.362 62.100 -0.083 0.000 1.157 101 T CB 0.506 69.337 68.868 -0.061 0.000 0.898 101 T HN -0.056 8.138 8.240 -0.077 0.000 0.536 102 S N 5.877 121.516 115.700 -0.101 0.000 2.579 102 S HA 0.008 4.398 4.470 -0.133 0.000 0.275 102 S C -0.212 174.332 174.600 -0.093 0.000 1.345 102 S CA 0.865 58.997 58.200 -0.112 0.000 1.031 102 S CB 0.526 63.659 63.200 -0.112 0.000 0.892 102 S HN 0.042 8.294 8.310 -0.096 0.000 0.529 103 G N 2.073 110.812 108.800 -0.103 0.000 2.692 103 G HA2 0.296 4.214 3.960 -0.070 0.000 0.291 103 G HA3 0.296 4.211 3.960 -0.075 0.000 0.291 103 G C -2.483 172.364 174.900 -0.089 0.000 1.423 103 G CA -0.610 44.440 45.100 -0.083 0.000 0.843 103 G HN -0.140 8.073 8.290 -0.128 0.000 0.486 104 P HA 0.013 4.390 4.420 -0.072 0.000 0.239 104 P C -0.735 176.525 177.300 -0.066 0.000 1.184 104 P CA -0.341 62.720 63.100 -0.065 0.000 0.760 104 P CB 0.681 32.353 31.700 -0.048 0.000 0.884 105 S N 0.437 116.096 115.700 -0.068 0.000 2.542 105 S HA -0.217 4.225 4.470 -0.046 0.000 0.287 105 S C 0.000 174.560 174.600 -0.066 0.000 1.315 105 S CA 0.565 58.729 58.200 -0.060 0.000 1.037 105 S CB 0.514 63.677 63.200 -0.061 0.000 0.822 105 S HN -0.502 7.676 8.310 -0.070 0.091 0.513 106 S N 0.849 116.520 115.700 -0.048 0.000 2.580 106 S HA 0.013 4.454 4.470 -0.048 0.000 0.274 106 S C 0.233 174.804 174.600 -0.048 0.000 1.329 106 S CA -0.187 57.987 58.200 -0.043 0.000 1.036 106 S CB 0.958 64.143 63.200 -0.024 0.000 0.919 106 S HN -0.070 8.218 8.310 -0.038 0.000 0.515 107 G N 0.000 108.771 108.800 -0.048 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.917 3.960 -0.072 0.000 0.244 107 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 107 G HN 0.000 8.263 8.290 -0.044 0.000 0.925