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 2crj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPKA PVTGYVRFLN ERREQIRTRH PDLPFPEITK MLGAEWSKLQ DATA SEQUENCE PAEKQRYLDE AEKEKQQYLK ELWAYQQSEA YKVCTESGPS SG 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 3.950 3.960 -0.016 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 S N 2.112 117.802 115.700 -0.018 0.000 2.502 2 S HA 0.362 4.819 4.470 -0.021 0.000 0.304 2 S C -0.416 174.171 174.600 -0.022 0.000 1.097 2 S CA -0.468 57.720 58.200 -0.020 0.000 1.045 2 S CB 1.570 64.759 63.200 -0.018 0.000 1.019 2 S HN -0.022 8.278 8.310 -0.017 0.000 0.481 3 S N 3.893 119.578 115.700 -0.025 0.000 2.607 3 S HA 0.163 4.619 4.470 -0.023 0.000 0.303 3 S C 0.312 174.893 174.600 -0.032 0.000 1.086 3 S CA -0.084 58.100 58.200 -0.026 0.000 0.995 3 S CB 1.497 64.682 63.200 -0.025 0.000 1.084 3 S HN 0.114 8.407 8.310 -0.027 0.000 0.507 4 G N 1.512 110.296 108.800 -0.027 0.000 2.981 4 G HA2 -0.147 3.802 3.960 -0.019 0.000 0.686 4 G HA3 -0.147 3.780 3.960 -0.056 0.000 0.686 4 G C -1.281 173.599 174.900 -0.033 0.000 1.068 4 G CA -0.317 44.762 45.100 -0.034 0.000 0.806 4 G HN 0.101 8.380 8.290 -0.020 0.000 0.568 5 S N 2.730 118.419 115.700 -0.019 0.000 2.537 5 S HA 0.119 4.581 4.470 -0.014 0.000 0.271 5 S C -0.388 174.223 174.600 0.019 0.000 1.148 5 S CA -0.431 57.767 58.200 -0.005 0.000 0.868 5 S CB 2.808 66.009 63.200 0.003 0.000 1.115 5 S HN 0.091 8.396 8.310 -0.008 0.000 0.461 6 S N 1.908 117.630 115.700 0.038 0.000 3.410 6 S HA -0.351 4.184 4.470 0.108 0.000 0.369 6 S C -0.162 174.497 174.600 0.098 0.000 0.961 6 S CA 0.878 59.127 58.200 0.081 0.000 1.248 6 S CB -0.469 62.774 63.200 0.071 0.000 0.914 6 S HN 0.422 8.751 8.310 0.031 0.000 0.497 7 G N -1.075 107.765 108.800 0.066 0.000 2.483 7 G HA2 -0.252 3.726 3.960 0.030 0.000 0.521 7 G HA3 -0.252 3.762 3.960 0.091 0.000 0.521 7 G C -3.244 171.626 174.900 -0.050 0.000 1.278 7 G CA -0.823 44.298 45.100 0.034 0.000 0.965 7 G HN -0.554 7.752 8.290 0.025 -0.001 0.504 8 P HA 0.011 4.382 4.420 -0.081 0.000 0.271 8 P C -0.947 176.477 177.300 0.206 0.000 1.216 8 P CA -0.774 62.289 63.100 -0.061 0.000 0.776 8 P CB 0.732 32.200 31.700 -0.386 0.000 0.881 9 K N 3.164 123.679 120.400 0.191 0.000 2.237 9 K HA -0.200 4.199 4.320 0.132 0.000 0.283 9 K C -0.529 176.188 176.600 0.195 0.000 1.080 9 K CA -0.228 56.158 56.287 0.165 0.000 0.965 9 K CB -0.567 31.973 32.500 0.065 0.000 1.098 9 K HN 0.237 8.554 8.250 0.112 0.000 0.434 10 A N 7.418 130.314 122.820 0.126 0.000 2.563 10 A HA -0.118 3.433 4.320 -1.282 0.000 0.256 10 A C -1.260 176.149 177.584 -0.292 0.000 1.056 10 A CA -1.263 50.550 52.037 -0.372 0.000 0.775 10 A CB -0.780 18.085 19.000 -0.225 0.000 0.973 10 A HN -0.017 8.258 8.150 0.209 0.000 0.516 11 P HA 0.042 4.393 4.420 -0.115 0.000 0.272 11 P C -1.465 175.734 177.300 -0.169 0.000 1.223 11 P CA -0.924 62.062 63.100 -0.190 0.000 0.784 11 P CB 0.723 32.335 31.700 -0.147 0.000 0.923 12 V N -1.885 117.960 119.914 -0.116 0.000 2.655 12 V HA 0.106 4.157 4.120 -0.115 0.000 0.300 12 V C 0.212 176.250 176.094 -0.093 0.000 1.044 12 V CA -1.062 61.172 62.300 -0.111 0.000 1.095 12 V CB -0.260 31.493 31.823 -0.117 0.000 0.952 12 V HN 0.036 8.168 8.190 -0.097 0.000 0.485 13 T N -0.420 114.084 114.554 -0.084 0.000 2.616 13 T HA -0.115 4.212 4.350 -0.038 0.000 0.327 13 T C 1.635 176.308 174.700 -0.045 0.000 1.049 13 T CA 0.056 62.128 62.100 -0.047 0.000 1.022 13 T CB 1.189 70.047 68.868 -0.016 0.000 1.009 13 T HN -0.316 7.872 8.240 -0.087 0.000 0.535 14 G N -0.112 108.692 108.800 0.006 0.000 2.422 14 G HA2 -0.278 3.725 3.960 0.071 0.000 0.218 14 G HA3 -0.278 3.756 3.960 0.124 0.000 0.218 14 G C 0.904 175.743 174.900 -0.101 0.000 1.140 14 G CA 1.785 46.912 45.100 0.045 0.000 0.775 14 G HN 0.662 8.969 8.290 0.028 0.000 0.545 15 Y N 1.365 121.441 120.300 -0.373 0.000 2.263 15 Y HA -0.182 3.430 4.550 -1.562 0.000 0.292 15 Y C 0.925 176.504 175.900 -0.535 0.000 1.130 15 Y CA 1.932 59.530 58.100 -0.837 0.000 1.179 15 Y CB 0.219 38.230 38.460 -0.749 0.000 0.998 15 Y HN -0.829 7.414 8.280 -0.031 0.019 0.532 16 V N -0.536 119.030 119.914 -0.580 0.000 2.535 16 V HA -0.443 3.191 4.120 -0.811 0.000 0.246 16 V C 1.685 177.571 176.094 -0.347 0.000 1.045 16 V CA 3.159 65.131 62.300 -0.546 0.000 1.058 16 V CB -0.575 31.059 31.823 -0.314 0.000 0.689 16 V HN -0.777 7.237 8.190 -0.293 0.000 0.461 17 R N 0.769 121.129 120.500 -0.233 0.000 2.134 17 R HA -0.443 3.816 4.340 -0.134 0.000 0.248 17 R C 2.076 178.251 176.300 -0.208 0.000 1.143 17 R CA 3.988 59.996 56.100 -0.152 0.000 0.957 17 R CB -0.270 30.004 30.300 -0.043 0.000 0.867 17 R HN 0.261 8.300 8.270 -0.206 0.108 0.441 18 F N -1.373 118.277 119.950 -0.499 0.000 2.234 18 F HA -0.231 3.928 4.527 -0.612 0.000 0.299 18 F C 1.143 176.722 175.800 -0.368 0.000 1.087 18 F CA 3.012 60.633 58.000 -0.632 0.000 1.340 18 F CB 0.002 38.414 39.000 -0.981 0.000 1.031 18 F HN -0.846 7.310 8.300 -0.241 -0.001 0.500 19 L N -1.252 119.746 121.223 -0.375 0.000 2.217 19 L HA -0.447 3.589 4.340 -0.506 0.000 0.211 19 L C 2.132 178.793 176.870 -0.349 0.000 1.107 19 L CA 2.912 57.514 54.840 -0.398 0.000 0.783 19 L CB -0.652 41.200 42.059 -0.344 0.000 0.919 19 L HN -0.832 7.106 8.230 -0.281 0.124 0.442 20 N N -0.272 118.250 118.700 -0.296 0.000 2.028 20 N HA -0.360 4.268 4.740 -0.187 0.000 0.194 20 N C 2.119 177.504 175.510 -0.209 0.000 1.050 20 N CA 3.259 56.181 53.050 -0.214 0.000 0.848 20 N CB -0.599 37.787 38.487 -0.169 0.000 1.038 20 N HN 0.371 8.445 8.380 -0.300 0.127 0.423 21 E N -0.126 119.935 120.200 -0.232 0.000 2.031 21 E HA -0.280 3.990 4.350 -0.134 0.000 0.193 21 E C 2.975 179.434 176.600 -0.235 0.000 0.994 21 E CA 2.636 58.921 56.400 -0.193 0.000 0.800 21 E CB -0.042 29.564 29.700 -0.156 0.000 0.752 21 E HN -0.778 7.433 8.360 -0.249 0.000 0.447 22 R N -1.605 118.651 120.500 -0.407 0.000 2.103 22 R HA -0.363 3.904 4.340 -0.290 -0.101 0.242 22 R C 2.199 178.371 176.300 -0.214 0.000 1.142 22 R CA 2.582 58.449 56.100 -0.389 0.000 0.960 22 R CB -0.592 29.276 30.300 -0.720 0.000 0.858 22 R HN -0.455 7.471 8.270 -0.573 0.000 0.439 23 R N -1.284 119.095 120.500 -0.201 0.000 2.165 23 R HA -0.385 3.911 4.340 -0.073 0.000 0.254 23 R C 1.781 178.041 176.300 -0.067 0.000 1.153 23 R CA 3.213 59.251 56.100 -0.105 0.000 0.971 23 R CB -0.667 29.573 30.300 -0.099 0.000 0.878 23 R HN 0.188 8.182 8.270 -0.266 0.116 0.449 24 E N -1.689 118.462 120.200 -0.081 0.000 2.028 24 E HA -0.345 3.981 4.350 -0.039 0.000 0.191 24 E C 1.998 178.574 176.600 -0.039 0.000 0.988 24 E CA 3.364 59.732 56.400 -0.053 0.000 0.799 24 E CB -0.685 28.980 29.700 -0.057 0.000 0.755 24 E HN -0.481 7.704 8.360 -0.111 0.109 0.447 25 Q N -1.504 118.265 119.800 -0.052 0.000 2.118 25 Q HA -0.305 4.019 4.340 -0.027 0.000 0.211 25 Q C 2.777 178.773 176.000 -0.007 0.000 0.998 25 Q CA 2.821 58.605 55.803 -0.031 0.000 0.872 25 Q CB -0.976 27.738 28.738 -0.039 0.000 0.925 25 Q HN -0.660 7.497 8.270 -0.078 0.066 0.414 26 I N -1.224 119.352 120.570 0.010 0.000 2.113 26 I HA -0.481 3.750 4.170 0.101 0.000 0.238 26 I C 1.978 178.133 176.117 0.062 0.000 1.070 26 I CA 2.155 63.498 61.300 0.071 0.000 1.332 26 I CB -1.350 36.704 38.000 0.089 0.000 1.044 26 I HN -0.434 7.767 8.210 -0.013 0.001 0.402 27 R N -0.363 120.160 120.500 0.039 0.000 2.165 27 R HA -0.366 4.007 4.340 0.055 0.000 0.254 27 R C 2.818 179.125 176.300 0.012 0.000 1.153 27 R CA 3.055 59.174 56.100 0.032 0.000 0.971 27 R CB -0.890 29.416 30.300 0.010 0.000 0.878 27 R HN -0.439 7.846 8.270 0.024 0.000 0.449 28 T N -0.364 114.185 114.554 -0.008 0.000 2.746 28 T HA -0.202 4.135 4.350 -0.022 0.000 0.267 28 T C 1.704 176.370 174.700 -0.058 0.000 1.039 28 T CA 2.893 64.977 62.100 -0.027 0.000 1.142 28 T CB -0.253 68.598 68.868 -0.028 0.000 0.866 28 T HN -0.381 7.844 8.240 -0.007 0.011 0.444 29 R N -1.459 118.987 120.500 -0.089 0.000 2.052 29 R HA -0.120 4.099 4.340 -0.201 0.000 0.226 29 R C 0.777 176.870 176.300 -0.346 0.000 1.145 29 R CA 1.875 57.832 56.100 -0.239 0.000 0.952 29 R CB 1.028 31.145 30.300 -0.305 0.000 0.847 29 R HN -0.130 8.011 8.270 -0.050 0.100 0.431 30 H N -1.948 117.124 119.070 0.003 0.000 2.556 30 H HA 0.452 5.011 4.556 0.004 0.000 0.240 30 H C -0.958 174.372 175.328 0.004 0.000 1.543 30 H CA -2.826 53.225 56.048 0.004 0.000 1.287 30 H CB 0.074 29.839 29.762 0.006 0.000 1.529 30 H HN 0.099 8.274 8.280 0.006 0.108 0.553 31 P HA 0.035 4.561 4.420 0.041 -0.081 0.239 31 P C -0.851 176.479 177.300 0.050 0.000 1.184 31 P CA 1.012 64.138 63.100 0.043 0.000 0.760 31 P CB 0.309 32.018 31.700 0.015 0.000 0.884 32 D N -2.902 117.540 120.400 0.071 0.000 2.380 32 D HA 0.037 4.701 4.640 0.040 0.000 0.212 32 D C 0.269 176.599 176.300 0.051 0.000 1.021 32 D CA 0.668 54.700 54.000 0.054 0.000 0.884 32 D CB 0.493 41.325 40.800 0.053 0.000 1.001 32 D HN 0.030 8.364 8.370 0.102 0.098 0.506 33 L N 2.916 124.179 121.223 0.067 0.000 2.513 33 L HA -0.014 4.330 4.340 0.007 0.000 0.272 33 L C -1.343 175.550 176.870 0.038 0.000 1.187 33 L CA -0.974 53.885 54.840 0.031 0.000 0.895 33 L CB -0.152 41.914 42.059 0.012 0.000 1.147 33 L HN -0.740 7.453 8.230 0.111 0.103 0.483 34 P HA 0.071 4.533 4.420 0.070 0.000 0.306 34 P C -0.474 176.885 177.300 0.097 0.000 1.301 34 P CA -0.986 62.146 63.100 0.054 0.000 0.744 34 P CB 0.875 32.591 31.700 0.027 0.000 1.400 35 F N -1.172 118.770 119.950 -0.013 0.000 2.074 35 F HA 0.022 4.536 4.527 -0.022 0.000 0.293 35 F C -1.386 174.404 175.800 -0.017 0.000 1.116 35 F CA 3.330 61.319 58.000 -0.018 0.000 1.212 35 F CB -2.860 36.129 39.000 -0.019 0.000 0.998 35 F HN 0.124 8.559 8.300 0.225 0.000 0.471 36 P HA -0.070 3.672 4.420 -1.129 0.000 0.259 36 P C -0.811 176.285 177.300 -0.339 0.000 1.307 36 P CA 0.971 63.585 63.100 -0.809 0.000 0.768 36 P CB -1.277 30.063 31.700 -0.599 0.000 1.199 37 E N -3.966 116.113 120.200 -0.201 0.000 2.467 37 E HA 0.124 4.400 4.350 -0.123 0.000 0.213 37 E C 0.128 176.682 176.600 -0.078 0.000 0.823 37 E CA 0.337 56.667 56.400 -0.116 0.000 1.233 37 E CB 1.856 31.506 29.700 -0.082 0.000 1.233 37 E HN -0.650 7.451 8.360 -0.170 0.157 0.585 38 I N -0.345 120.205 120.570 -0.033 0.000 2.494 38 I HA -0.140 4.021 4.170 -0.015 0.000 0.250 38 I C 1.579 177.708 176.117 0.019 0.000 1.112 38 I CA 3.260 64.565 61.300 0.007 0.000 1.438 38 I CB 0.775 38.807 38.000 0.054 0.000 1.111 38 I HN -0.537 7.555 8.210 -0.024 0.104 0.431 39 T N 1.849 116.425 114.554 0.036 0.000 2.788 39 T HA -0.397 3.987 4.350 0.057 0.000 0.268 39 T C 1.591 176.313 174.700 0.038 0.000 1.044 39 T CA 5.561 67.694 62.100 0.055 0.000 1.139 39 T CB -0.273 68.668 68.868 0.120 0.000 0.867 39 T HN -0.449 7.817 8.240 0.043 0.000 0.454 40 K N -1.175 119.217 120.400 -0.015 0.000 2.211 40 K HA -0.293 4.039 4.320 0.019 0.000 0.204 40 K C 1.881 178.498 176.600 0.027 0.000 1.047 40 K CA 2.940 59.224 56.287 -0.004 0.000 0.935 40 K CB -1.077 31.393 32.500 -0.050 0.000 0.728 40 K HN 0.327 8.529 8.250 -0.064 0.010 0.452 41 M N -0.932 118.681 119.600 0.022 0.000 2.160 41 M HA -0.252 4.247 4.480 0.031 0.000 0.264 41 M C 2.121 178.479 176.300 0.097 0.000 1.073 41 M CA 3.049 58.372 55.300 0.038 0.000 1.142 41 M CB 0.429 33.032 32.600 0.006 0.000 1.358 41 M HN -0.731 7.414 8.290 0.005 0.147 0.422 42 L N -1.858 119.434 121.223 0.114 0.000 2.012 42 L HA -0.436 4.036 4.340 0.221 0.000 0.210 42 L C 2.196 179.239 176.870 0.288 0.000 1.073 42 L CA 2.653 57.614 54.840 0.201 0.000 0.748 42 L CB -0.719 41.426 42.059 0.143 0.000 0.891 42 L HN -0.414 7.862 8.230 0.078 0.000 0.431 43 G N -2.570 106.376 108.800 0.243 0.000 2.624 43 G HA2 -0.522 3.688 3.960 0.418 0.000 0.221 43 G HA3 -0.522 3.586 3.960 0.247 0.000 0.221 43 G C 0.418 175.494 174.900 0.293 0.000 1.169 43 G CA 2.566 47.849 45.100 0.306 0.000 0.771 43 G HN 0.107 8.504 8.290 0.177 0.000 0.598 44 A N 1.318 124.254 122.820 0.192 0.000 1.927 44 A HA -0.292 4.104 4.320 0.126 0.000 0.220 44 A C 2.560 180.234 177.584 0.150 0.000 1.185 44 A CA 2.911 55.034 52.037 0.143 0.000 0.639 44 A CB -0.858 18.200 19.000 0.097 0.000 0.820 44 A HN -0.464 7.785 8.150 0.159 -0.004 0.451 45 E N -1.927 118.391 120.200 0.197 0.000 2.058 45 E HA -0.321 4.103 4.350 0.123 0.000 0.194 45 E C 2.530 179.190 176.600 0.100 0.000 0.997 45 E CA 2.759 59.269 56.400 0.182 0.000 0.801 45 E CB -0.421 29.474 29.700 0.325 0.000 0.746 45 E HN -0.108 8.276 8.360 0.225 0.111 0.450 46 W N -0.050 121.214 121.300 -0.060 0.000 2.308 46 W HA -0.303 4.056 4.660 -0.501 0.000 0.301 46 W C 1.957 178.423 176.519 -0.088 0.000 1.220 46 W CA 2.522 59.753 57.345 -0.189 0.000 1.240 46 W CB -0.152 29.324 29.460 0.026 0.000 1.142 46 W HN -0.309 8.109 8.180 0.398 0.000 0.521 47 S N -1.725 113.936 115.700 -0.065 0.000 2.436 47 S HA -0.105 4.168 4.470 -0.330 0.000 0.228 47 S C 0.810 175.309 174.600 -0.168 0.000 1.014 47 S CA 2.162 60.263 58.200 -0.166 0.000 0.950 47 S CB -0.206 62.986 63.200 -0.013 0.000 0.784 47 S HN -0.678 7.596 8.310 0.136 0.118 0.504 48 K N -1.257 119.085 120.400 -0.098 0.000 2.469 48 K HA -0.019 4.254 4.320 -0.080 0.000 0.201 48 K C -0.092 176.447 176.600 -0.101 0.000 1.028 48 K CA -0.737 55.506 56.287 -0.074 0.000 1.170 48 K CB -0.076 32.418 32.500 -0.011 0.000 0.874 48 K HN -0.281 7.792 8.250 -0.045 0.150 0.507 49 L N -0.179 120.923 121.223 -0.201 0.000 2.476 49 L HA -0.166 4.110 4.340 -0.107 0.000 0.255 49 L C -0.089 176.676 176.870 -0.176 0.000 1.218 49 L CA -0.119 54.598 54.840 -0.205 0.000 0.819 49 L CB 0.551 42.385 42.059 -0.375 0.000 1.119 49 L HN -0.846 7.017 8.230 -0.286 0.195 0.485 50 Q N -0.539 119.184 119.800 -0.129 0.000 2.260 50 Q HA 0.250 4.530 4.340 -0.099 0.000 0.238 50 Q C -0.585 175.333 176.000 -0.136 0.000 0.948 50 Q CA -1.793 53.946 55.803 -0.108 0.000 0.895 50 Q CB 0.745 29.443 28.738 -0.067 0.000 1.218 50 Q HN 0.191 8.402 8.270 -0.099 0.000 0.470 51 P HA -0.026 4.319 4.420 -0.125 0.000 0.239 51 P C -1.552 175.694 177.300 -0.090 0.000 1.184 51 P CA 1.504 64.542 63.100 -0.103 0.000 0.760 51 P CB 0.250 31.904 31.700 -0.077 0.000 0.884 52 A N -2.507 120.257 122.820 -0.094 0.000 2.013 52 A HA 0.011 4.285 4.320 -0.076 0.000 0.204 52 A C 1.724 179.226 177.584 -0.135 0.000 1.262 52 A CA 1.577 53.560 52.037 -0.091 0.000 0.800 52 A CB 0.486 19.442 19.000 -0.072 0.000 0.909 52 A HN -0.225 7.763 8.150 -0.096 0.104 0.472 53 E N -0.195 119.907 120.200 -0.164 0.000 2.033 53 E HA -0.195 3.909 4.350 -0.410 0.000 0.189 53 E C 2.187 178.627 176.600 -0.266 0.000 0.979 53 E CA 2.572 58.793 56.400 -0.299 0.000 0.802 53 E CB -0.749 28.846 29.700 -0.175 0.000 0.763 53 E HN 0.128 8.410 8.360 -0.129 0.000 0.449 54 K N -0.049 120.274 120.400 -0.129 0.000 2.044 54 K HA -0.453 3.942 4.320 0.126 0.000 0.210 54 K C 2.228 178.857 176.600 0.049 0.000 1.049 54 K CA 3.908 60.122 56.287 -0.122 0.000 0.927 54 K CB -0.310 31.873 32.500 -0.529 0.000 0.713 54 K HN -0.329 7.819 8.250 -0.171 0.000 0.443 55 Q N -2.307 117.473 119.800 -0.033 0.000 2.050 55 Q HA -0.287 4.087 4.340 0.056 0.000 0.202 55 Q C 2.045 178.072 176.000 0.045 0.000 0.980 55 Q CA 2.933 58.746 55.803 0.017 0.000 0.840 55 Q CB -0.322 28.403 28.738 -0.023 0.000 0.898 55 Q HN -0.059 8.155 8.270 -0.094 0.000 0.424 56 R N -0.210 120.270 120.500 -0.033 0.000 2.082 56 R HA -0.382 3.952 4.340 -0.010 0.000 0.234 56 R C 2.340 178.674 176.300 0.057 0.000 1.136 56 R CA 3.593 59.664 56.100 -0.048 0.000 0.935 56 R CB -0.181 30.015 30.300 -0.173 0.000 0.842 56 R HN -0.707 7.507 8.270 -0.093 0.000 0.430 57 Y N -1.664 118.728 120.300 0.154 0.000 2.096 57 Y HA -0.409 4.241 4.550 0.167 0.000 0.278 57 Y C 2.715 178.719 175.900 0.173 0.000 1.192 57 Y CA 3.033 61.253 58.100 0.201 0.000 1.143 57 Y CB -0.702 37.961 38.460 0.338 0.000 0.963 57 Y HN 0.174 8.351 8.280 -0.172 0.000 0.505 58 L N -3.478 117.965 121.223 0.367 0.000 2.079 58 L HA -0.419 4.064 4.340 0.238 0.000 0.210 58 L C 1.302 178.268 176.870 0.160 0.000 1.081 58 L CA 2.423 57.413 54.840 0.250 0.000 0.752 58 L CB -0.658 41.547 42.059 0.242 0.000 0.896 58 L HN -0.780 7.693 8.230 0.406 0.000 0.433 59 D N -2.766 117.715 120.400 0.135 0.000 2.123 59 D HA -0.070 4.620 4.640 0.083 0.000 0.200 59 D C 2.217 178.572 176.300 0.092 0.000 0.976 59 D CA 2.604 56.659 54.000 0.092 0.000 0.831 59 D CB 0.101 40.938 40.800 0.063 0.000 0.974 59 D HN -0.255 8.072 8.370 0.142 0.128 0.469 60 E N -0.987 119.282 120.200 0.115 0.000 2.209 60 E HA -0.334 4.067 4.350 0.084 0.000 0.196 60 E C 1.503 178.162 176.600 0.098 0.000 0.993 60 E CA 2.278 58.744 56.400 0.110 0.000 0.819 60 E CB -0.396 29.397 29.700 0.156 0.000 0.745 60 E HN 0.289 8.551 8.360 0.136 0.180 0.477 61 A N -4.680 118.203 122.820 0.104 0.000 2.302 61 A HA -0.004 4.349 4.320 0.056 0.000 0.219 61 A C 0.347 177.968 177.584 0.061 0.000 1.243 61 A CA 0.688 52.767 52.037 0.070 0.000 0.856 61 A CB -0.647 18.390 19.000 0.062 0.000 0.893 61 A HN -0.679 7.423 8.150 0.130 0.126 0.491 62 E N -0.656 119.585 120.200 0.069 0.000 2.083 62 E HA 0.045 4.433 4.350 0.064 0.000 0.193 62 E C 1.955 178.596 176.600 0.067 0.000 0.950 62 E CA 1.820 58.260 56.400 0.066 0.000 0.849 62 E CB 0.357 30.095 29.700 0.064 0.000 0.827 62 E HN 0.006 8.194 8.360 0.076 0.217 0.465 63 K N -0.138 120.300 120.400 0.063 0.000 2.009 63 K HA -0.262 4.095 4.320 0.062 0.000 0.210 63 K C 2.735 179.375 176.600 0.067 0.000 1.049 63 K CA 2.976 59.299 56.287 0.061 0.000 0.929 63 K CB -0.276 32.256 32.500 0.052 0.000 0.714 63 K HN -0.752 7.535 8.250 0.062 0.000 0.440 64 E N -1.998 118.239 120.200 0.063 0.000 2.058 64 E HA -0.340 4.046 4.350 0.060 0.000 0.194 64 E C 2.020 178.672 176.600 0.086 0.000 0.997 64 E CA 2.658 59.096 56.400 0.063 0.000 0.801 64 E CB -0.607 29.123 29.700 0.050 0.000 0.746 64 E HN -0.601 7.795 8.360 0.060 0.000 0.450 65 K N 0.326 120.774 120.400 0.080 0.000 2.032 65 K HA -0.543 3.826 4.320 0.083 0.000 0.218 65 K C 2.206 178.921 176.600 0.192 0.000 1.054 65 K CA 3.567 59.919 56.287 0.109 0.000 0.941 65 K CB -0.416 32.131 32.500 0.078 0.000 0.720 65 K HN 0.012 8.300 8.250 0.063 0.000 0.449 66 Q N -2.428 117.464 119.800 0.154 0.000 2.103 66 Q HA -0.497 3.963 4.340 0.200 0.000 0.213 66 Q C 2.131 178.229 176.000 0.164 0.000 1.008 66 Q CA 3.212 59.115 55.803 0.167 0.000 0.879 66 Q CB -0.531 28.281 28.738 0.124 0.000 0.946 66 Q HN -0.480 7.862 8.270 0.120 0.000 0.413 67 Q N -1.473 118.400 119.800 0.123 0.000 2.062 67 Q HA -0.386 3.979 4.340 0.042 0.000 0.209 67 Q C 2.345 178.398 176.000 0.087 0.000 0.996 67 Q CA 3.158 59.009 55.803 0.080 0.000 0.859 67 Q CB -0.281 28.498 28.738 0.067 0.000 0.920 67 Q HN -0.283 7.978 8.270 0.112 0.076 0.415 68 Y N -0.303 120.010 120.300 0.022 0.000 2.145 68 Y HA -0.279 4.265 4.550 -0.009 0.000 0.286 68 Y C 1.717 177.649 175.900 0.052 0.000 1.145 68 Y CA 2.498 60.610 58.100 0.019 0.000 1.148 68 Y CB -0.345 38.132 38.460 0.028 0.000 0.981 68 Y HN -0.511 7.858 8.280 0.277 0.078 0.507 69 L N -1.658 119.706 121.223 0.235 0.000 1.978 69 L HA -0.569 3.873 4.340 0.171 0.000 0.218 69 L C 2.398 179.351 176.870 0.138 0.000 1.075 69 L CA 3.182 58.169 54.840 0.244 0.000 0.767 69 L CB -0.196 42.112 42.059 0.415 0.000 0.890 69 L HN 0.037 8.535 8.230 0.446 0.000 0.434 70 K N -2.506 117.892 120.400 -0.004 0.000 2.152 70 K HA -0.346 2.958 4.320 -1.694 0.000 0.206 70 K C 2.027 178.185 176.600 -0.738 0.000 1.048 70 K CA 2.894 58.761 56.287 -0.699 0.000 0.933 70 K CB -0.636 31.614 32.500 -0.416 0.000 0.721 70 K HN -0.150 8.166 8.250 0.110 0.000 0.447 71 E N -2.706 117.246 120.200 -0.414 0.000 2.511 71 E HA -0.209 3.963 4.350 -0.297 0.000 0.196 71 E C -0.066 176.338 176.600 -0.327 0.000 1.066 71 E CA 1.290 57.487 56.400 -0.339 0.000 0.871 71 E CB -0.587 28.957 29.700 -0.261 0.000 0.863 71 E HN -0.715 7.321 8.360 -0.306 0.140 0.520 72 L N -1.731 119.280 121.223 -0.353 0.000 2.433 72 L HA 0.126 4.384 4.340 -0.137 0.000 0.200 72 L C 1.000 177.881 176.870 0.019 0.000 1.059 72 L CA 1.867 56.611 54.840 -0.160 0.000 0.835 72 L CB 1.422 43.379 42.059 -0.170 0.000 1.076 72 L HN -0.199 7.550 8.230 -0.425 0.226 0.481 73 W N -2.393 118.847 121.300 -0.100 0.000 2.678 73 W HA 0.232 4.800 4.660 -0.153 0.000 0.282 73 W C 0.848 177.304 176.519 -0.105 0.000 1.137 73 W CA 1.215 58.493 57.345 -0.112 0.000 1.515 73 W CB -1.465 27.942 29.460 -0.088 0.000 1.101 73 W HN -0.499 7.524 8.180 -0.261 0.000 0.564 74 A N 0.712 123.041 122.820 -0.819 0.000 2.104 74 A HA -0.382 3.672 4.320 -0.443 0.000 0.223 74 A C 0.769 178.194 177.584 -0.266 0.000 1.164 74 A CA 2.523 54.166 52.037 -0.657 0.000 0.659 74 A CB -1.204 17.220 19.000 -0.959 0.000 0.808 74 A HN -0.239 6.723 8.150 -1.980 0.000 0.465 75 Y N -2.873 117.233 120.300 -0.323 0.000 2.266 75 Y HA -0.085 4.372 4.550 -0.155 0.000 0.294 75 Y C 1.158 176.923 175.900 -0.225 0.000 1.127 75 Y CA 1.442 59.423 58.100 -0.200 0.000 1.140 75 Y CB 0.436 38.800 38.460 -0.161 0.000 1.071 75 Y HN -0.511 7.601 8.280 -0.175 0.063 0.525 76 Q N -2.302 117.042 119.800 -0.760 0.000 2.133 76 Q HA -0.403 2.416 4.340 -2.536 0.000 0.208 76 Q C 1.580 176.940 176.000 -1.067 0.000 0.991 76 Q CA 2.651 57.620 55.803 -1.391 0.000 0.867 76 Q CB 0.471 28.741 28.738 -0.779 0.000 0.911 76 Q HN -0.437 7.659 8.270 -0.289 0.000 0.417 77 Q N -2.190 117.334 119.800 -0.461 0.000 3.150 77 Q HA 0.065 4.265 4.340 -0.234 0.000 0.297 77 Q C -1.123 174.791 176.000 -0.144 0.000 1.382 77 Q CA -0.741 54.925 55.803 -0.227 0.000 1.059 77 Q CB -0.959 27.735 28.738 -0.075 0.000 1.559 77 Q HN -0.327 7.736 8.270 -0.333 0.008 0.548 78 S N 0.249 115.867 115.700 -0.137 0.000 2.536 78 S HA 0.143 4.592 4.470 -0.034 0.000 0.271 78 S C 0.191 174.799 174.600 0.013 0.000 1.134 78 S CA -1.509 56.662 58.200 -0.048 0.000 0.897 78 S CB 2.593 65.765 63.200 -0.045 0.000 1.094 78 S HN -0.596 7.555 8.310 -0.177 0.052 0.473 79 E N 6.399 126.609 120.200 0.016 0.000 2.108 79 E HA -0.437 3.928 4.350 0.025 0.000 0.203 79 E C 0.921 177.541 176.600 0.033 0.000 1.022 79 E CA 4.121 60.535 56.400 0.024 0.000 0.823 79 E CB -0.094 29.616 29.700 0.016 0.000 0.744 79 E HN 0.714 9.078 8.360 0.007 0.000 0.456 80 A N -2.014 120.831 122.820 0.043 0.000 1.948 80 A HA -0.264 4.077 4.320 0.035 0.000 0.220 80 A C 0.767 178.381 177.584 0.051 0.000 1.177 80 A CA 2.286 54.355 52.037 0.054 0.000 0.636 80 A CB -0.533 18.520 19.000 0.090 0.000 0.815 80 A HN 0.126 8.299 8.150 0.040 0.001 0.449 81 Y N -1.903 118.330 120.300 -0.112 0.000 2.145 81 Y HA -0.317 4.127 4.550 -0.178 0.000 0.286 81 Y C 1.314 177.150 175.900 -0.107 0.000 1.145 81 Y CA 2.947 60.928 58.100 -0.198 0.000 1.148 81 Y CB 0.265 38.490 38.460 -0.391 0.000 0.981 81 Y HN -0.268 7.930 8.280 0.101 0.143 0.507 82 K N -2.601 117.816 120.400 0.029 0.000 1.991 82 K HA -0.151 4.131 4.320 -0.064 0.000 0.207 82 K C 0.642 177.209 176.600 -0.056 0.000 1.045 82 K CA 1.998 58.273 56.287 -0.020 0.000 0.937 82 K CB 0.723 33.244 32.500 0.034 0.000 0.720 82 K HN -0.703 7.530 8.250 0.101 0.077 0.438 83 V N 0.384 120.283 119.914 -0.025 0.000 2.475 83 V HA -0.254 3.852 4.120 -0.023 0.000 0.292 83 V C -1.200 174.869 176.094 -0.041 0.000 1.003 83 V CA 1.814 64.100 62.300 -0.024 0.000 1.120 83 V CB 0.365 32.184 31.823 -0.007 0.000 0.937 83 V HN -0.185 8.003 8.190 -0.004 0.000 0.476 84 C N 7.516 126.790 119.300 -0.043 0.000 3.314 84 C HA 0.223 4.661 4.460 -0.038 0.000 0.344 84 C C 0.594 175.564 174.990 -0.034 0.000 1.461 84 C CA -1.230 57.760 59.018 -0.046 0.000 1.249 84 C CB 2.399 30.093 27.740 -0.077 0.000 1.632 84 C HN -0.033 8.175 8.230 -0.036 0.000 0.452 85 T N 4.111 118.647 114.554 -0.031 0.000 3.535 85 T HA 0.013 4.352 4.350 -0.019 0.000 0.238 85 T C -0.958 173.728 174.700 -0.024 0.000 0.909 85 T CA 0.638 62.724 62.100 -0.023 0.000 0.928 85 T CB -0.795 68.062 68.868 -0.019 0.000 1.134 85 T HN 0.039 8.259 8.240 -0.034 0.000 0.627 86 E N 1.125 121.308 120.200 -0.028 0.000 2.281 86 E HA 0.271 4.607 4.350 -0.023 0.000 0.257 86 E C -1.146 175.442 176.600 -0.020 0.000 0.971 86 E CA -1.163 55.221 56.400 -0.026 0.000 0.839 86 E CB 2.558 32.237 29.700 -0.035 0.000 1.238 86 E HN -0.506 7.712 8.360 -0.032 0.124 0.412 87 S N -1.037 114.652 115.700 -0.017 0.000 2.595 87 S HA 0.276 4.738 4.470 -0.012 0.000 0.281 87 S C -0.459 174.134 174.600 -0.011 0.000 1.117 87 S CA -0.853 57.339 58.200 -0.013 0.000 0.873 87 S CB 1.889 65.083 63.200 -0.010 0.000 1.108 87 S HN 0.159 8.459 8.310 -0.017 0.000 0.477 88 G N 0.928 109.723 108.800 -0.009 0.000 1.745 88 G HA2 -0.151 3.805 3.960 -0.006 0.000 0.063 88 G HA3 -0.151 3.804 3.960 -0.007 0.000 0.063 88 G C -2.809 172.088 174.900 -0.005 0.000 1.838 88 G CA 0.010 45.106 45.100 -0.007 0.000 1.210 88 G HN 0.356 8.641 8.290 -0.008 0.000 0.375 89 P HA 0.062 4.481 4.420 -0.002 0.000 0.269 89 P C -1.510 175.788 177.300 -0.003 0.000 1.263 89 P CA -0.003 63.095 63.100 -0.003 0.000 0.813 89 P CB -0.125 31.574 31.700 -0.002 0.000 0.868 90 S N 3.865 119.564 115.700 -0.002 0.000 2.395 90 S HA 0.104 4.572 4.470 -0.002 0.000 0.207 90 S C -0.549 174.050 174.600 -0.001 0.000 1.454 90 S CA -0.148 58.051 58.200 -0.002 0.000 1.211 90 S CB 0.251 63.450 63.200 -0.003 0.000 1.093 90 S HN 0.124 8.433 8.310 -0.002 0.000 0.472 91 S N 2.412 118.112 115.700 -0.000 0.000 3.427 91 S HA -0.352 4.119 4.470 0.001 0.000 0.373 91 S C -0.535 174.066 174.600 0.001 0.000 0.973 91 S CA -0.029 58.171 58.200 0.001 0.000 1.218 91 S CB -0.222 62.979 63.200 0.001 0.000 0.912 91 S HN 0.450 8.760 8.310 0.000 0.000 0.483 92 G N 0.000 108.800 108.800 0.001 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 92 G CA 0.000 45.100 45.100 0.000 0.000 0.502 92 G HN 0.000 8.285 8.290 0.001 0.005 0.925