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 1rhx_9_A DATA FIRST_RESID 1 DATA SEQUENCE MALVLVKYGT DHPVEKLKIR SAKAEDKIVL IQNGVFWALE ELETPAKVYA DATA SEQUENCE IKDDFLARGY SEEDSKVPLI TYSEFIDLLE GEEKFIG 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 4.502 4.480 0.037 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 A N 2.497 125.345 122.820 0.047 0.000 2.532 2 A HA 0.390 4.745 4.320 0.059 0.000 0.290 2 A C -1.690 175.938 177.584 0.074 0.000 1.143 2 A CA -0.246 51.826 52.037 0.058 0.000 0.728 2 A CB 1.790 20.822 19.000 0.053 0.000 1.317 2 A HN 0.247 8.427 8.150 0.049 0.000 0.414 3 L N 0.906 122.186 121.223 0.094 0.000 2.462 3 L HA 0.296 4.710 4.340 0.124 0.000 0.255 3 L C -1.327 175.627 176.870 0.140 0.000 1.076 3 L CA -0.284 54.630 54.840 0.124 0.000 0.920 3 L CB 0.705 42.840 42.059 0.127 0.000 1.214 3 L HN 0.440 8.729 8.230 0.099 0.000 0.472 4 V N 3.348 123.330 119.914 0.114 0.000 2.446 4 V HA 0.305 4.686 4.120 0.115 -0.192 0.257 4 V C -0.610 175.542 176.094 0.097 0.000 1.036 4 V CA -1.211 61.147 62.300 0.097 0.000 1.196 4 V CB -0.749 31.108 31.823 0.056 0.000 1.446 4 V HN 0.341 8.593 8.190 0.104 0.000 0.558 5 L N -0.826 120.466 121.223 0.114 0.000 2.703 5 L HA 0.403 4.777 4.340 0.057 0.000 0.257 5 L C -1.901 175.007 176.870 0.062 0.000 0.923 5 L CA 0.281 55.174 54.840 0.088 0.000 0.936 5 L CB 2.804 44.941 42.059 0.130 0.000 1.482 5 L HN -0.563 7.703 8.230 0.141 0.048 0.432 6 V N 1.581 121.466 119.914 -0.047 0.000 3.076 6 V HA 0.285 4.368 4.120 -0.062 0.000 0.374 6 V C -1.466 174.520 176.094 -0.179 0.000 1.303 6 V CA -0.037 62.160 62.300 -0.172 0.000 1.602 6 V CB 0.330 31.817 31.823 -0.560 0.000 1.167 6 V HN 0.169 8.323 8.190 -0.060 0.000 0.596 7 K N 0.128 120.385 120.400 -0.238 0.000 2.934 7 K HA 0.297 4.460 4.320 -0.262 0.000 0.210 7 K C -2.221 173.966 176.600 -0.688 0.000 1.122 7 K CA -0.699 55.338 56.287 -0.416 0.000 1.033 7 K CB -0.516 31.705 32.500 -0.466 0.000 0.779 7 K HN -0.322 7.816 8.250 -0.187 0.000 0.459 8 Y N -1.081 119.173 120.300 -0.077 0.000 2.734 8 Y HA 0.118 4.576 4.550 -0.154 0.000 0.251 8 Y C 0.294 176.052 175.900 -0.236 0.000 1.049 8 Y CA -0.988 57.034 58.100 -0.129 0.000 1.103 8 Y CB -0.456 37.967 38.460 -0.061 0.000 1.201 8 Y HN -0.558 7.692 8.280 -0.049 0.000 0.618 9 G N 1.898 110.544 108.800 -0.258 0.000 3.163 9 G HA2 -0.486 3.381 3.960 -0.475 0.000 0.227 9 G HA3 -0.486 3.013 3.960 -0.769 0.000 0.227 9 G C 0.399 175.080 174.900 -0.365 0.000 1.300 9 G CA 1.781 46.595 45.100 -0.477 0.000 0.867 9 G HN 0.540 8.703 8.290 -0.232 -0.011 0.533 10 T N -3.054 111.394 114.554 -0.177 0.000 3.672 10 T HA 0.175 3.902 4.350 -1.039 0.000 0.296 10 T C -1.714 173.219 174.700 0.389 0.000 0.979 10 T CA -0.251 61.685 62.100 -0.274 0.000 1.013 10 T CB 1.032 69.626 68.868 -0.456 0.000 1.184 10 T HN -0.304 7.775 8.240 -0.109 0.095 0.477 11 D N 0.866 121.620 120.400 0.590 0.000 2.804 11 D HA 0.111 4.994 4.640 0.405 0.000 0.308 11 D C -2.023 174.557 176.300 0.467 0.000 1.371 11 D CA -0.786 53.483 54.000 0.448 0.000 0.823 11 D CB 0.391 41.370 40.800 0.298 0.000 1.126 11 D HN -0.082 8.623 8.370 0.558 0.000 0.467 12 H N -3.491 115.767 119.070 0.314 0.000 2.918 12 H HA 0.258 4.832 4.556 0.029 0.000 0.303 12 H C -2.732 172.363 175.328 -0.388 0.000 1.380 12 H CA -2.089 53.951 56.048 -0.014 0.000 1.134 12 H CB 0.299 30.044 29.762 -0.028 0.000 1.842 12 H HN -0.810 8.017 8.280 0.913 0.000 0.533 13 P HA 0.185 4.232 4.420 -0.707 -0.052 0.276 13 P C -1.567 174.911 177.300 -1.371 0.000 1.252 13 P CA -0.118 62.447 63.100 -0.892 0.000 0.802 13 P CB 1.345 32.743 31.700 -0.504 0.000 1.035 14 V N -2.877 116.471 119.914 -0.944 0.000 4.893 14 V HA 0.048 3.900 4.120 -0.446 0.000 0.161 14 V C -1.423 174.481 176.094 -0.316 0.000 1.396 14 V CA 1.886 63.819 62.300 -0.612 0.000 0.735 14 V CB 0.894 32.361 31.823 -0.593 0.000 0.815 14 V HN 0.283 8.082 8.190 -0.651 0.000 0.625 15 E N -1.647 118.406 120.200 -0.247 0.000 3.293 15 E HA 0.278 4.816 4.350 0.042 -0.164 0.174 15 E C -1.454 175.327 176.600 0.301 0.000 0.958 15 E CA -0.402 56.083 56.400 0.141 0.000 1.352 15 E CB 0.881 30.771 29.700 0.317 0.000 1.066 15 E HN 0.223 8.133 8.360 -0.750 0.000 0.448 16 K N -2.833 117.650 120.400 0.139 0.000 3.080 16 K HA 0.007 4.404 4.320 0.128 0.000 0.258 16 K C 0.257 176.899 176.600 0.070 0.000 2.628 16 K CA 1.442 57.841 56.287 0.187 0.000 1.553 16 K CB 0.228 32.961 32.500 0.388 0.000 2.878 16 K HN -0.284 7.915 8.250 -0.084 0.000 0.454 17 L N 0.822 122.068 121.223 0.039 0.000 2.265 17 L HA -0.290 4.077 4.340 0.044 0.000 0.215 17 L C 0.583 177.391 176.870 -0.103 0.000 1.117 17 L CA 2.910 57.739 54.840 -0.017 0.000 0.782 17 L CB 0.004 42.063 42.059 0.000 0.000 0.914 17 L HN 0.398 8.728 8.230 0.167 0.000 0.441 18 K N -1.294 118.993 120.400 -0.188 0.000 2.147 18 K HA -0.248 4.115 4.320 -0.177 -0.149 0.205 18 K C 1.147 177.690 176.600 -0.094 0.000 1.049 18 K CA 2.275 58.458 56.287 -0.174 0.000 0.936 18 K CB -1.411 30.950 32.500 -0.232 0.000 0.722 18 K HN -0.165 7.897 8.250 -0.258 0.033 0.446 19 I N -1.403 119.133 120.570 -0.057 0.000 2.546 19 I HA -0.252 3.895 4.170 -0.037 0.000 0.255 19 I C 0.613 176.719 176.117 -0.018 0.000 1.163 19 I CA 1.940 63.222 61.300 -0.029 0.000 1.457 19 I CB 0.340 38.337 38.000 -0.005 0.000 1.092 19 I HN -0.082 7.944 8.210 -0.049 0.154 0.434 20 R N -1.102 119.391 120.500 -0.012 0.000 2.193 20 R HA -0.142 4.199 4.340 0.002 0.000 0.213 20 R C -0.822 175.471 176.300 -0.012 0.000 1.055 20 R CA 1.602 57.700 56.100 -0.002 0.000 0.995 20 R CB 0.377 30.685 30.300 0.014 0.000 0.893 20 R HN -0.668 7.448 8.270 -0.017 0.143 0.459 21 S N -3.807 111.875 115.700 -0.030 0.000 2.482 21 S HA 0.043 4.496 4.470 -0.028 0.000 0.295 21 S C -1.836 172.729 174.600 -0.059 0.000 1.038 21 S CA 0.545 58.725 58.200 -0.033 0.000 0.968 21 S CB 1.052 64.240 63.200 -0.019 0.000 1.182 21 S HN -0.935 7.193 8.310 -0.044 0.155 0.441 22 A N 3.637 126.418 122.820 -0.065 0.000 2.441 22 A HA 0.243 4.672 4.320 -0.084 -0.159 0.295 22 A C -2.779 174.761 177.584 -0.074 0.000 0.992 22 A CA 0.424 52.409 52.037 -0.087 0.000 0.603 22 A CB 1.635 20.557 19.000 -0.131 0.000 1.385 22 A HN 0.084 8.203 8.150 -0.052 0.000 0.470 23 K N -1.758 118.593 120.400 -0.083 0.000 2.234 23 K HA 0.263 4.545 4.320 -0.063 0.000 0.263 23 K C -0.351 176.201 176.600 -0.081 0.000 1.006 23 K CA -1.147 55.099 56.287 -0.069 0.000 0.854 23 K CB 2.417 34.886 32.500 -0.052 0.000 1.497 23 K HN -0.191 7.998 8.250 -0.102 0.000 0.417 24 A N -0.623 122.157 122.820 -0.066 0.000 1.968 24 A HA -0.123 4.140 4.320 -0.079 0.009 0.217 24 A C 0.226 177.765 177.584 -0.075 0.000 1.169 24 A CA 2.388 54.384 52.037 -0.069 0.000 0.638 24 A CB -0.196 18.772 19.000 -0.052 0.000 0.812 24 A HN 0.274 8.391 8.150 -0.054 0.000 0.446 25 E N -4.007 116.152 120.200 -0.068 0.000 2.320 25 E HA -0.041 4.269 4.350 -0.067 0.000 0.234 25 E C -1.538 175.002 176.600 -0.100 0.000 1.290 25 E CA -0.920 55.438 56.400 -0.069 0.000 1.545 25 E CB -1.617 28.055 29.700 -0.046 0.000 1.379 25 E HN 0.196 8.504 8.360 -0.060 0.016 0.437 26 D N 0.455 120.773 120.400 -0.138 0.000 2.449 26 D HA 0.150 4.672 4.640 -0.196 0.000 0.250 26 D C -2.118 173.995 176.300 -0.311 0.000 1.050 26 D CA -1.290 52.586 54.000 -0.207 0.000 1.024 26 D CB 3.482 44.174 40.800 -0.181 0.000 1.218 26 D HN -0.860 7.332 8.370 -0.128 0.100 0.566 27 K N -0.460 119.606 120.400 -0.556 0.000 2.565 27 K HA 0.230 4.255 4.320 -0.492 0.000 0.249 27 K C -1.426 174.533 176.600 -1.067 0.000 0.958 27 K CA -0.394 55.353 56.287 -0.900 0.000 0.806 27 K CB 2.295 33.959 32.500 -1.393 0.000 1.194 27 K HN 0.181 8.088 8.250 -0.572 0.000 0.434 28 I N 1.346 121.686 120.570 -0.385 0.000 3.093 28 I HA 0.308 4.614 4.170 0.227 0.000 0.308 28 I C -2.485 173.757 176.117 0.208 0.000 1.303 28 I CA -1.390 59.903 61.300 -0.011 0.000 0.975 28 I CB 4.792 42.685 38.000 -0.177 0.000 1.286 28 I HN 0.299 8.388 8.210 -0.202 0.000 0.459 29 V N -0.601 119.466 119.914 0.255 0.000 3.120 29 V HA 0.652 5.047 4.120 0.116 -0.205 0.303 29 V C -1.801 174.295 176.094 0.004 0.000 1.238 29 V CA -1.756 60.593 62.300 0.083 0.000 1.008 29 V CB 4.146 35.901 31.823 -0.113 0.000 1.064 29 V HN 0.106 8.484 8.190 0.312 0.000 0.434 30 L N 0.285 121.446 121.223 -0.103 0.000 2.334 30 L HA 0.452 4.613 4.340 -0.298 0.000 0.273 30 L C -1.211 175.522 176.870 -0.229 0.000 1.013 30 L CA -1.652 53.088 54.840 -0.167 0.000 0.816 30 L CB 1.700 43.736 42.059 -0.038 0.000 1.278 30 L HN 0.120 8.278 8.230 -0.119 0.000 0.431 31 I N -7.507 112.946 120.570 -0.194 0.000 3.466 31 I HA 0.536 4.835 4.170 -0.112 -0.196 0.311 31 I C -0.515 175.569 176.117 -0.055 0.000 1.155 31 I CA -2.522 58.705 61.300 -0.122 0.000 0.959 31 I CB 3.951 41.888 38.000 -0.105 0.000 1.332 31 I HN -0.392 7.692 8.210 -0.210 0.000 0.483 32 Q N -1.744 118.052 119.800 -0.006 0.000 2.525 32 Q HA -0.538 3.832 4.340 0.049 0.000 0.429 32 Q C 0.267 176.290 176.000 0.037 0.000 1.198 32 Q CA 3.617 59.422 55.803 0.003 0.000 0.960 32 Q CB -1.450 27.238 28.738 -0.084 0.000 1.570 32 Q HN 0.493 9.236 8.270 0.028 -0.456 1.009 33 N N -1.508 117.165 118.700 -0.045 0.000 2.397 33 N HA 0.038 4.847 4.740 0.115 0.000 0.190 33 N C 1.961 177.417 175.510 -0.089 0.000 1.099 33 N CA 0.866 53.877 53.050 -0.066 0.000 0.876 33 N CB 0.960 39.302 38.487 -0.242 0.000 1.143 33 N HN -0.384 7.923 8.380 -0.122 0.000 0.468 34 G N 2.342 111.100 108.800 -0.070 0.000 2.562 34 G HA2 -0.347 3.770 3.960 0.117 0.000 0.223 34 G HA3 -0.347 3.802 3.960 -0.022 -0.202 0.223 34 G C 1.191 176.197 174.900 0.176 0.000 1.102 34 G CA 2.323 47.457 45.100 0.056 0.000 0.742 34 G HN 0.378 8.610 8.290 -0.096 0.000 0.587 35 V N -0.472 119.513 119.914 0.119 0.000 2.527 35 V HA -0.582 3.495 4.120 -0.073 0.000 0.255 35 V C 1.381 177.559 176.094 0.140 0.000 1.081 35 V CA 2.898 65.238 62.300 0.065 0.000 1.092 35 V CB -0.755 31.152 31.823 0.142 0.000 0.673 35 V HN -0.474 7.737 8.190 0.087 0.031 0.470 36 F N 0.927 120.876 119.950 -0.002 0.000 2.225 36 F HA -0.259 4.271 4.527 0.004 0.000 0.302 36 F C 1.980 177.754 175.800 -0.045 0.000 1.068 36 F CA 1.765 59.746 58.000 -0.031 0.000 1.327 36 F CB -1.027 37.927 39.000 -0.078 0.000 1.043 36 F HN 0.091 8.622 8.300 0.596 0.127 0.506 37 W N -3.692 117.705 121.300 0.162 0.000 2.611 37 W HA -0.362 4.369 4.660 0.118 0.000 0.251 37 W C 0.716 177.233 176.519 -0.003 0.000 1.265 37 W CA 1.070 58.474 57.345 0.098 0.000 1.295 37 W CB -0.349 29.207 29.460 0.160 0.000 1.129 37 W HN -0.003 8.259 8.180 0.379 0.145 0.630 38 A N -2.812 120.066 122.820 0.097 0.000 2.648 38 A HA 0.150 4.459 4.320 -0.018 0.000 0.269 38 A C -1.836 175.719 177.584 -0.049 0.000 1.392 38 A CA -0.137 51.865 52.037 -0.058 0.000 1.019 38 A CB -0.978 17.841 19.000 -0.302 0.000 1.009 38 A HN -0.035 7.975 8.150 0.045 0.168 0.565 39 L N -9.865 111.371 121.223 0.021 0.000 2.324 39 L HA 0.283 4.630 4.340 0.013 0.000 0.265 39 L C -1.754 175.129 176.870 0.022 0.000 1.315 39 L CA 0.295 55.139 54.840 0.008 0.000 0.689 39 L CB -0.562 41.487 42.059 -0.016 0.000 0.918 39 L HN -0.651 7.508 8.230 0.087 0.123 0.553 40 E N -0.370 119.868 120.200 0.063 0.000 2.404 40 E HA 0.295 4.661 4.350 0.028 0.000 0.264 40 E C -1.897 174.743 176.600 0.067 0.000 0.946 40 E CA -2.307 54.134 56.400 0.068 0.000 0.806 40 E CB 3.694 33.479 29.700 0.141 0.000 1.334 40 E HN -0.662 7.748 8.360 0.083 0.000 0.429 41 E N 0.981 121.219 120.200 0.064 0.000 2.121 41 E HA 0.130 4.505 4.350 0.043 0.000 0.255 41 E C -1.730 174.911 176.600 0.067 0.000 0.906 41 E CA -0.266 56.164 56.400 0.052 0.000 0.745 41 E CB 0.094 29.815 29.700 0.034 0.000 1.155 41 E HN 0.234 8.631 8.360 0.062 0.000 0.424 42 L N 2.424 123.686 121.223 0.065 0.000 2.561 42 L HA 0.286 4.653 4.340 0.045 0.000 0.258 42 L C -2.006 174.882 176.870 0.030 0.000 0.731 42 L CA -0.824 54.050 54.840 0.057 0.000 1.211 42 L CB 2.385 44.500 42.059 0.094 0.000 1.633 42 L HN -0.225 8.126 8.230 0.054 -0.089 0.368 43 E N -2.632 117.577 120.200 0.015 0.000 2.413 43 E HA 0.232 4.574 4.350 -0.014 0.000 0.277 43 E C -1.720 174.857 176.600 -0.039 0.000 0.958 43 E CA -1.362 55.030 56.400 -0.014 0.000 0.779 43 E CB 2.358 32.046 29.700 -0.020 0.000 1.278 43 E HN -0.164 8.209 8.360 0.021 0.000 0.456 44 T N -0.025 114.490 114.554 -0.065 0.000 2.937 44 T HA 0.305 4.593 4.350 -0.104 0.000 0.297 44 T C -1.023 173.622 174.700 -0.093 0.000 0.991 44 T CA -4.093 57.948 62.100 -0.099 0.000 0.990 44 T CB 1.518 70.304 68.868 -0.138 0.000 0.991 44 T HN 0.152 8.357 8.240 -0.059 0.000 0.440 45 P HA 0.139 4.513 4.420 -0.076 0.000 0.240 45 P C -0.987 176.254 177.300 -0.099 0.000 1.190 45 P CA -0.116 62.934 63.100 -0.082 0.000 0.781 45 P CB 0.626 32.286 31.700 -0.067 0.000 0.931 46 A N -0.767 121.979 122.820 -0.124 0.000 2.313 46 A HA 0.066 4.507 4.320 -0.127 -0.198 0.261 46 A C -0.311 177.183 177.584 -0.149 0.000 1.090 46 A CA -0.998 50.953 52.037 -0.144 0.000 0.807 46 A CB 1.469 20.359 19.000 -0.184 0.000 1.055 46 A HN -0.469 7.555 8.150 -0.130 0.049 0.492 47 K N -0.244 120.077 120.400 -0.131 0.000 2.322 47 K HA 0.015 4.212 4.320 -0.204 0.000 0.283 47 K C -1.587 174.946 176.600 -0.111 0.000 1.042 47 K CA 0.047 56.262 56.287 -0.120 0.000 0.958 47 K CB 0.255 32.794 32.500 0.065 0.000 0.984 47 K HN -0.277 7.896 8.250 -0.128 0.000 0.473 48 V N 3.035 122.800 119.914 -0.249 0.000 2.577 48 V HA 0.143 4.242 4.120 -0.034 0.000 0.303 48 V C -1.498 174.427 176.094 -0.282 0.000 1.042 48 V CA -0.997 61.204 62.300 -0.165 0.000 0.872 48 V CB 2.870 34.590 31.823 -0.172 0.000 0.998 48 V HN 0.021 7.941 8.190 -0.450 0.000 0.423 49 Y N 2.809 123.077 120.300 -0.053 0.000 2.562 49 Y HA 0.218 4.863 4.550 -0.076 -0.140 0.345 49 Y C -1.517 174.316 175.900 -0.111 0.000 1.045 49 Y CA -1.683 56.379 58.100 -0.064 0.000 1.028 49 Y CB 4.447 42.897 38.460 -0.016 0.000 1.297 49 Y HN -0.234 8.140 8.280 0.156 0.000 0.463 50 A N -1.283 121.536 122.820 -0.002 0.000 2.413 50 A HA 0.641 5.015 4.320 -0.145 -0.141 0.307 50 A C -2.196 175.292 177.584 -0.159 0.000 1.087 50 A CA -2.518 49.431 52.037 -0.147 0.000 0.750 50 A CB 4.075 22.897 19.000 -0.298 0.000 1.296 50 A HN 0.857 9.025 8.150 0.030 0.000 0.423 51 I N 1.598 122.051 120.570 -0.195 0.000 2.363 51 I HA 0.179 4.390 4.170 -0.212 -0.169 0.292 51 I C 1.077 177.098 176.117 -0.160 0.000 1.075 51 I CA -2.247 58.917 61.300 -0.227 0.000 1.333 51 I CB -1.867 35.946 38.000 -0.311 0.000 1.415 51 I HN 0.070 8.162 8.210 -0.196 0.000 0.502 52 K N 10.102 130.427 120.400 -0.125 0.000 2.009 52 K HA -0.499 3.871 4.320 0.084 0.000 0.210 52 K C 1.460 178.060 176.600 0.000 0.000 1.049 52 K CA 4.765 61.046 56.287 -0.009 0.000 0.929 52 K CB 0.125 32.619 32.500 -0.011 0.000 0.714 52 K HN 0.757 8.924 8.250 -0.137 0.000 0.440 53 D N -2.703 117.607 120.400 -0.150 0.000 2.104 53 D HA -0.313 4.311 4.640 -0.028 0.000 0.194 53 D C 2.018 178.293 176.300 -0.041 0.000 0.994 53 D CA 3.711 57.642 54.000 -0.115 0.000 0.830 53 D CB -0.597 40.077 40.800 -0.209 0.000 0.959 53 D HN 0.237 8.445 8.370 -0.271 0.000 0.452 54 D N -2.368 117.978 120.400 -0.090 0.000 2.219 54 D HA -0.269 4.416 4.640 0.077 0.000 0.205 54 D C 1.687 178.089 176.300 0.169 0.000 0.970 54 D CA 2.323 56.354 54.000 0.052 0.000 0.851 54 D CB -0.627 40.214 40.800 0.069 0.000 0.943 54 D HN -0.104 8.103 8.370 -0.272 0.000 0.488 55 F N 1.596 121.541 119.950 -0.008 0.000 2.102 55 F HA -0.386 4.207 4.527 0.111 0.000 0.298 55 F C 1.360 177.242 175.800 0.136 0.000 1.105 55 F CA 2.793 60.827 58.000 0.058 0.000 1.239 55 F CB 0.221 39.203 39.000 -0.031 0.000 0.991 55 F HN -0.207 8.211 8.300 0.196 0.000 0.474 56 L N -3.070 118.241 121.223 0.147 0.000 2.093 56 L HA -0.300 4.011 4.340 -0.048 0.000 0.208 56 L C 2.701 179.585 176.870 0.023 0.000 1.085 56 L CA 2.415 57.273 54.840 0.030 0.000 0.755 56 L CB -0.216 41.872 42.059 0.049 0.000 0.904 56 L HN 0.094 8.448 8.230 0.207 0.000 0.435 57 A N -2.383 120.472 122.820 0.059 0.000 2.121 57 A HA -0.165 4.176 4.320 0.034 0.000 0.218 57 A C 0.370 177.988 177.584 0.057 0.000 1.154 57 A CA 2.075 54.144 52.037 0.054 0.000 0.679 57 A CB -0.342 18.700 19.000 0.071 0.000 0.795 57 A HN 0.057 8.059 8.150 0.081 0.197 0.458 58 R N -1.204 119.353 120.500 0.095 0.000 2.893 58 R HA 0.063 4.459 4.340 0.093 0.000 0.317 58 R C 0.422 176.711 176.300 -0.019 0.000 1.239 58 R CA -1.152 55.025 56.100 0.128 0.000 1.128 58 R CB -0.189 30.311 30.300 0.334 0.000 1.377 58 R HN -0.607 7.527 8.270 0.118 0.206 0.583 59 G N -0.367 108.372 108.800 -0.102 0.000 2.395 59 G HA2 -0.359 3.505 3.960 -0.160 0.000 0.300 59 G HA3 -0.359 3.467 3.960 -0.223 0.000 0.300 59 G C -0.728 173.904 174.900 -0.446 0.000 0.998 59 G CA 1.290 46.258 45.100 -0.221 0.000 1.046 59 G HN -0.267 7.908 8.290 -0.049 0.086 0.513 60 Y N -1.874 118.169 120.300 -0.428 0.000 2.650 60 Y HA 0.338 4.715 4.550 -0.465 -0.106 0.331 60 Y C -0.744 174.871 175.900 -0.476 0.000 1.082 60 Y CA -1.444 56.254 58.100 -0.671 0.000 1.171 60 Y CB 4.379 41.804 38.460 -1.724 0.000 1.326 60 Y HN -0.817 7.326 8.280 -0.228 0.000 0.513 61 S N -1.778 113.823 115.700 -0.165 0.000 2.648 61 S HA 0.296 4.745 4.470 -0.035 0.000 0.305 61 S C 1.058 175.715 174.600 0.095 0.000 1.094 61 S CA -3.054 55.126 58.200 -0.034 0.000 0.983 61 S CB 1.427 64.626 63.200 -0.001 0.000 1.101 61 S HN 0.221 8.759 8.310 -0.110 -0.294 0.514 62 E N 4.066 124.351 120.200 0.141 0.000 2.110 62 E HA -0.310 4.258 4.350 0.362 0.000 0.193 62 E C 1.813 178.530 176.600 0.195 0.000 0.988 62 E CA 3.143 59.673 56.400 0.216 0.000 0.804 62 E CB -0.071 29.707 29.700 0.130 0.000 0.745 62 E HN 0.705 9.117 8.360 0.086 0.000 0.458 63 E N -3.416 116.861 120.200 0.129 0.000 2.409 63 E HA -0.176 4.225 4.350 0.085 0.000 0.198 63 E C 0.682 177.360 176.600 0.129 0.000 1.024 63 E CA 1.482 57.943 56.400 0.100 0.000 0.861 63 E CB -0.349 29.388 29.700 0.062 0.000 0.788 63 E HN -0.176 8.235 8.360 0.100 0.009 0.521 64 D N -3.018 117.504 120.400 0.204 0.000 2.249 64 D HA 0.044 4.780 4.640 0.160 0.000 0.205 64 D C 0.021 176.487 176.300 0.277 0.000 0.962 64 D CA 1.447 55.591 54.000 0.239 0.000 0.860 64 D CB 0.594 41.580 40.800 0.311 0.000 0.955 64 D HN -0.287 8.032 8.370 0.238 0.194 0.505 65 S N -0.742 115.147 115.700 0.315 0.000 2.617 65 S HA -0.140 4.433 4.470 0.002 -0.102 0.269 65 S C -0.376 174.211 174.600 -0.021 0.000 1.292 65 S CA 0.269 58.472 58.200 0.005 0.000 1.010 65 S CB 1.607 64.525 63.200 -0.472 0.000 0.944 65 S HN -0.751 7.755 8.310 0.385 0.035 0.536 66 K N 2.604 122.965 120.400 -0.066 0.000 2.699 66 K HA 0.256 4.559 4.320 -0.029 0.000 0.210 66 K C -0.725 175.826 176.600 -0.082 0.000 1.076 66 K CA -0.308 55.950 56.287 -0.049 0.000 1.109 66 K CB -0.813 31.671 32.500 -0.026 0.000 0.862 66 K HN 0.407 8.490 8.250 -0.095 0.111 0.470 67 V N -4.084 115.757 119.914 -0.121 0.000 3.188 67 V HA 0.556 4.591 4.120 -0.141 0.000 0.305 67 V C -3.152 172.862 176.094 -0.133 0.000 1.232 67 V CA -3.731 58.482 62.300 -0.145 0.000 1.043 67 V CB 2.836 34.564 31.823 -0.158 0.000 1.068 67 V HN -0.167 7.873 8.190 -0.148 0.061 0.439 68 P HA 0.074 4.487 4.420 -0.012 0.000 0.270 68 P C -1.421 175.898 177.300 0.032 0.000 1.242 68 P CA 0.071 63.160 63.100 -0.018 0.000 0.768 68 P CB -0.311 31.401 31.700 0.020 0.000 0.820 69 L N 5.169 126.389 121.223 -0.006 0.000 2.283 69 L HA 0.220 4.679 4.340 -0.085 -0.170 0.287 69 L C 0.080 176.963 176.870 0.022 0.000 1.073 69 L CA -0.479 54.342 54.840 -0.033 0.000 0.822 69 L CB -0.442 41.599 42.059 -0.029 0.000 1.186 69 L HN 0.094 8.322 8.230 -0.002 0.000 0.436 70 I N -2.645 117.936 120.570 0.018 0.000 3.133 70 I HA 0.522 4.708 4.170 0.028 0.000 0.311 70 I C -1.158 174.943 176.117 -0.026 0.000 1.072 70 I CA -2.808 58.503 61.300 0.018 0.000 1.015 70 I CB 3.379 41.392 38.000 0.022 0.000 1.233 70 I HN 0.675 8.882 8.210 -0.004 0.000 0.473 71 T N -2.963 111.589 114.554 -0.004 0.000 2.788 71 T HA 0.094 4.391 4.350 -0.089 0.000 0.280 71 T C 1.062 175.806 174.700 0.072 0.000 0.984 71 T CA -1.028 61.067 62.100 -0.008 0.000 0.972 71 T CB 1.703 70.596 68.868 0.042 0.000 1.039 71 T HN -0.130 8.118 8.240 0.012 0.000 0.530 72 Y N 0.976 121.339 120.300 0.105 0.000 2.165 72 Y HA -0.480 4.232 4.550 0.270 0.000 0.286 72 Y C 2.007 177.992 175.900 0.142 0.000 1.155 72 Y CA 4.906 63.108 58.100 0.170 0.000 1.164 72 Y CB -0.886 37.651 38.460 0.128 0.000 0.978 72 Y HN 0.760 9.088 8.280 0.080 0.000 0.513 73 S N -2.142 113.697 115.700 0.231 0.000 2.383 73 S HA -0.384 4.134 4.470 0.079 0.000 0.227 73 S C 2.278 176.923 174.600 0.075 0.000 1.026 73 S CA 3.210 61.476 58.200 0.110 0.000 0.981 73 S CB -0.559 62.684 63.200 0.072 0.000 0.818 73 S HN -0.066 8.376 8.310 0.220 0.000 0.472 74 E N 1.859 122.105 120.200 0.076 0.000 2.153 74 E HA -0.317 4.023 4.350 -0.017 0.000 0.194 74 E C 2.434 179.068 176.600 0.057 0.000 0.988 74 E CA 2.784 59.194 56.400 0.016 0.000 0.811 74 E CB -0.359 29.324 29.700 -0.028 0.000 0.746 74 E HN -0.546 7.868 8.360 0.091 0.000 0.466 75 F N 0.833 120.767 119.950 -0.026 0.000 2.113 75 F HA -0.281 4.227 4.527 -0.032 0.000 0.297 75 F C 1.713 177.517 175.800 0.007 0.000 1.103 75 F CA 1.994 59.996 58.000 0.004 0.000 1.248 75 F CB -0.055 38.993 39.000 0.079 0.000 0.999 75 F HN -0.641 7.717 8.300 0.302 0.123 0.475 76 I N -0.351 120.122 120.570 -0.162 0.000 2.208 76 I HA -0.497 3.317 4.170 -0.594 0.000 0.245 76 I C 2.204 178.219 176.117 -0.170 0.000 1.097 76 I CA 1.676 62.786 61.300 -0.316 0.000 1.363 76 I CB -2.233 35.645 38.000 -0.203 0.000 1.051 76 I HN -0.139 8.014 8.210 0.021 0.070 0.413 77 D N 0.583 120.938 120.400 -0.075 0.000 2.182 77 D HA -0.235 4.374 4.640 -0.051 0.000 0.201 77 D C 1.557 177.844 176.300 -0.021 0.000 0.986 77 D CA 3.015 56.986 54.000 -0.048 0.000 0.847 77 D CB 0.144 40.920 40.800 -0.039 0.000 0.942 77 D HN -0.430 7.913 8.370 -0.045 0.000 0.467 78 L N -2.058 119.172 121.223 0.012 0.000 2.599 78 L HA -0.069 4.324 4.340 0.088 0.000 0.230 78 L C 0.678 177.670 176.870 0.202 0.000 1.141 78 L CA 1.137 56.047 54.840 0.116 0.000 0.877 78 L CB -0.076 42.072 42.059 0.148 0.000 1.009 78 L HN -0.522 7.557 8.230 0.007 0.155 0.447 79 L N -1.342 119.875 121.223 -0.010 0.000 2.292 79 L HA -0.033 4.197 4.340 -0.183 0.000 0.196 79 L C 0.587 177.418 176.870 -0.064 0.000 1.246 79 L CA 0.352 55.107 54.840 -0.142 0.000 0.864 79 L CB 0.760 42.611 42.059 -0.347 0.000 1.044 79 L HN -0.297 7.679 8.230 -0.084 0.203 0.504 80 E N -2.420 117.722 120.200 -0.096 0.000 2.024 80 E HA -0.276 4.026 4.350 -0.081 0.000 0.163 80 E C 0.196 176.775 176.600 -0.034 0.000 1.490 80 E CA 1.036 57.399 56.400 -0.063 0.000 0.586 80 E CB -1.573 28.101 29.700 -0.044 0.000 1.041 80 E HN -0.142 8.131 8.360 -0.144 0.000 0.296 81 G N -1.566 107.204 108.800 -0.049 0.000 2.168 81 G HA2 -0.237 3.702 3.960 -0.034 0.000 0.197 81 G HA3 -0.237 3.717 3.960 -0.009 0.000 0.197 81 G C -1.370 173.520 174.900 -0.017 0.000 0.997 81 G CA -0.241 44.843 45.100 -0.026 0.000 0.658 81 G HN 0.044 8.287 8.290 -0.079 0.000 0.513 82 E N -0.589 119.581 120.200 -0.050 0.000 2.256 82 E HA 0.248 4.602 4.350 0.007 0.000 0.268 82 E C -1.786 174.678 176.600 -0.227 0.000 0.877 82 E CA -0.729 55.639 56.400 -0.054 0.000 0.757 82 E CB 2.641 32.398 29.700 0.095 0.000 1.183 82 E HN -0.160 8.145 8.360 -0.093 0.000 0.418 83 E N 1.721 121.815 120.200 -0.176 0.000 3.935 83 E HA 0.123 4.248 4.350 -0.376 0.000 0.226 83 E C -1.209 175.311 176.600 -0.132 0.000 1.220 83 E CA -0.106 56.163 56.400 -0.218 0.000 1.226 83 E CB 0.664 30.280 29.700 -0.139 0.000 1.237 83 E HN 0.093 8.408 8.360 -0.075 0.000 0.417 84 K N -0.260 120.063 120.400 -0.128 0.000 3.012 84 K HA 0.133 4.489 4.320 0.060 0.000 0.207 84 K C -1.841 174.938 176.600 0.298 0.000 1.130 84 K CA -0.206 56.144 56.287 0.105 0.000 1.021 84 K CB 0.946 33.566 32.500 0.200 0.000 0.736 84 K HN -0.135 7.872 8.250 -0.405 0.000 0.448 85 F N -5.573 114.421 119.950 0.075 0.000 2.580 85 F HA 0.227 4.980 4.527 0.094 -0.169 0.404 85 F C -2.423 173.492 175.800 0.192 0.000 1.289 85 F CA -1.238 56.825 58.000 0.106 0.000 1.052 85 F CB -0.603 38.441 39.000 0.075 0.000 2.111 85 F HN -0.733 7.381 8.300 -0.309 0.000 0.458 86 I N -0.164 120.465 120.570 0.098 0.000 3.674 86 I HA 0.481 4.870 4.170 0.364 0.000 0.287 86 I C 0.660 176.902 176.117 0.209 0.000 1.270 86 I CA -2.351 59.059 61.300 0.183 0.000 0.949 86 I CB 1.114 39.135 38.000 0.036 0.000 1.474 86 I HN -0.500 7.751 8.210 0.068 0.000 0.636 87 G N 0.000 108.931 108.800 0.219 0.000 5.446 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 3.984 3.960 0.060 0.012 0.244 87 G CA 0.000 45.162 45.100 0.103 0.000 0.502 87 G HN 0.000 8.503 8.290 0.354 0.000 0.925