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 1lqb_1_B DATA FIRST_RESID 17 DATA SEQUENCE MYVKLISSDG HEFIVKREHA LTSGTIKAML SGPXXXXXXX XNEVNFREIP DATA SEQUENCE SHVLSKVCMY FTYKVRYTNS STEIPEFPIA PEIALELLMA ANFLDC 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.160 176.300 -0.233 0.000 1.140 17 M CA 0.000 55.245 55.300 -0.092 0.000 0.988 17 M CB 0.000 32.633 32.600 0.055 0.000 1.302 18 Y N 0.538 120.833 120.300 -0.010 0.000 2.524 18 Y HA 0.694 5.244 4.550 0.000 0.000 0.344 18 Y C -0.491 175.419 175.900 0.018 0.000 1.012 18 Y CA -0.679 57.421 58.100 0.000 0.000 1.068 18 Y CB 1.934 40.397 38.460 0.006 0.000 1.249 18 Y HN 0.183 nan 8.280 nan 0.000 0.468 19 V N -0.153 119.882 119.914 0.203 0.000 2.823 19 V HA 0.661 4.781 4.120 0.000 0.000 0.312 19 V C -1.229 174.975 176.094 0.183 0.000 1.072 19 V CA -1.247 61.142 62.300 0.148 0.000 0.937 19 V CB 1.915 33.802 31.823 0.106 0.000 1.013 19 V HN 0.771 nan 8.190 nan 0.000 0.430 20 K N 4.094 124.580 120.400 0.144 0.000 2.265 20 K HA 0.680 5.000 4.320 0.000 0.000 0.267 20 K C -1.418 175.286 176.600 0.173 0.000 0.994 20 K CA -0.723 55.657 56.287 0.154 0.000 0.860 20 K CB 1.392 33.949 32.500 0.096 0.000 1.099 20 K HN 0.879 nan 8.250 nan 0.000 0.448 21 L N 5.771 127.159 121.223 0.276 0.000 2.296 21 L HA 0.466 4.806 4.340 0.000 0.000 0.286 21 L C -0.323 176.769 176.870 0.370 0.000 1.023 21 L CA -1.136 53.908 54.840 0.341 0.000 0.812 21 L CB 1.367 43.722 42.059 0.494 0.000 1.223 21 L HN 0.510 nan 8.230 nan 0.000 0.421 22 I N 2.172 122.906 120.570 0.273 0.000 2.354 22 I HA 0.265 4.435 4.170 0.000 0.000 0.292 22 I C 0.672 176.979 176.117 0.317 0.000 0.989 22 I CA -0.125 61.327 61.300 0.253 0.000 1.188 22 I CB 1.508 39.585 38.000 0.127 0.000 1.342 22 I HN 0.657 nan 8.210 nan 0.000 0.457 23 S N 3.728 119.650 115.700 0.370 0.000 2.681 23 S HA 0.205 4.675 4.470 0.000 0.000 0.270 23 S C 1.358 176.091 174.600 0.221 0.000 1.209 23 S CA 0.008 58.405 58.200 0.327 0.000 0.988 23 S CB 1.255 64.711 63.200 0.426 0.000 1.006 23 S HN 0.704 nan 8.310 nan 0.000 0.558 24 S N 0.372 116.175 115.700 0.172 0.000 2.400 24 S HA -0.194 4.276 4.470 0.000 0.000 0.232 24 S C 0.986 175.659 174.600 0.121 0.000 1.025 24 S CA 1.346 59.619 58.200 0.123 0.000 0.993 24 S CB -1.068 62.185 63.200 0.088 0.000 0.808 24 S HN 0.905 nan 8.310 nan 0.000 0.478 25 D N -0.271 120.226 120.400 0.161 0.000 2.328 25 D HA 0.360 5.000 4.640 0.000 0.000 0.221 25 D C 1.333 177.696 176.300 0.105 0.000 1.072 25 D CA 0.478 54.564 54.000 0.142 0.000 0.850 25 D CB -0.359 40.555 40.800 0.190 0.000 0.922 25 D HN 0.615 nan 8.370 nan 0.000 0.516 26 G N -0.468 108.398 108.800 0.110 0.000 2.176 26 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 26 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 26 G C -0.063 174.829 174.900 -0.013 0.000 0.986 26 G CA -0.221 44.899 45.100 0.034 0.000 0.643 26 G HN 0.552 nan 8.290 nan 0.000 0.522 27 H N 1.394 120.472 119.070 0.013 0.000 2.707 27 H HA 0.513 5.069 4.556 0.000 0.000 0.359 27 H C 0.412 175.622 175.328 -0.197 0.000 1.113 27 H CA 0.831 56.788 56.048 -0.152 0.000 1.422 27 H CB 0.570 30.189 29.762 -0.239 0.000 1.443 27 H HN 0.467 nan 8.280 nan 0.000 0.591 28 E N 2.753 122.817 120.200 -0.227 0.000 2.176 28 E HA 0.251 4.601 4.350 0.000 0.000 0.267 28 E C -1.049 175.367 176.600 -0.307 0.000 0.893 28 E CA -0.508 55.817 56.400 -0.126 0.000 0.761 28 E CB 1.479 31.146 29.700 -0.056 0.000 1.133 28 E HN 0.337 nan 8.360 nan 0.000 0.409 29 F N 2.719 122.757 119.950 0.146 0.000 2.402 29 F HA 0.414 4.941 4.527 0.000 0.000 0.355 29 F C 0.136 176.028 175.800 0.154 0.000 1.123 29 F CA -0.741 57.346 58.000 0.146 0.000 1.021 29 F CB 0.891 39.985 39.000 0.157 0.000 1.160 29 F HN 0.251 nan 8.300 nan 0.000 0.451 30 I N 4.770 125.494 120.570 0.257 0.000 2.321 30 I HA 0.501 4.671 4.170 0.000 0.000 0.291 30 I C -0.709 175.596 176.117 0.312 0.000 0.998 30 I CA -0.725 60.710 61.300 0.224 0.000 1.227 30 I CB 1.184 39.229 38.000 0.075 0.000 1.368 30 I HN 0.247 nan 8.210 nan 0.000 0.466 31 V N 5.701 125.834 119.914 0.364 0.000 2.962 31 V HA 0.319 4.439 4.120 0.000 0.000 0.313 31 V C -0.002 176.197 176.094 0.176 0.000 1.099 31 V CA -1.221 61.273 62.300 0.324 0.000 0.971 31 V CB 2.346 34.370 31.823 0.335 0.000 1.028 31 V HN 0.614 nan 8.190 nan 0.000 0.430 32 K N 1.595 121.887 120.400 -0.180 0.000 2.489 32 K HA 0.082 4.402 4.320 0.000 0.000 0.278 32 K C 1.258 177.695 176.600 -0.271 0.000 1.000 32 K CA 0.072 55.998 56.287 -0.603 0.000 1.012 32 K CB 0.759 32.763 32.500 -0.825 0.000 0.903 32 K HN 0.566 nan 8.250 nan 0.000 0.485 33 R N 2.803 123.156 120.500 -0.244 0.000 2.096 33 R HA -0.252 4.088 4.340 0.000 0.000 0.240 33 R C 1.961 178.199 176.300 -0.103 0.000 1.139 33 R CA 2.240 58.270 56.100 -0.117 0.000 0.952 33 R CB -0.023 30.219 30.300 -0.096 0.000 0.854 33 R HN 0.801 nan 8.270 nan 0.000 0.436 34 E N -0.623 119.520 120.200 -0.094 0.000 2.058 34 E HA -0.270 4.080 4.350 0.000 0.000 0.194 34 E C 1.653 178.270 176.600 0.028 0.000 0.997 34 E CA 1.757 58.144 56.400 -0.021 0.000 0.801 34 E CB -0.131 29.585 29.700 0.027 0.000 0.746 34 E HN 0.530 nan 8.360 nan 0.000 0.450 35 H N 0.021 118.995 119.070 -0.160 0.000 2.387 35 H HA 0.012 4.568 4.556 0.000 0.000 0.299 35 H C 1.935 176.987 175.328 -0.460 0.000 1.090 35 H CA 1.380 57.329 56.048 -0.165 0.000 1.332 35 H CB -0.592 29.167 29.762 -0.005 0.000 1.386 35 H HN 0.357 nan 8.280 nan 0.000 0.516 36 A N 0.764 123.395 122.820 -0.314 0.000 1.972 36 A HA -0.073 4.247 4.320 0.000 0.000 0.219 36 A C 2.199 179.422 177.584 -0.602 0.000 1.169 36 A CA 0.890 52.530 52.037 -0.662 0.000 0.635 36 A CB -0.783 18.105 19.000 -0.186 0.000 0.810 36 A HN 0.368 nan 8.150 nan 0.000 0.446 37 L N -0.208 120.823 121.223 -0.321 0.000 2.633 37 L HA -0.097 4.243 4.340 0.000 0.000 0.235 37 L C 2.154 178.891 176.870 -0.223 0.000 1.163 37 L CA 0.973 55.685 54.840 -0.214 0.000 0.859 37 L CB -0.816 41.168 42.059 -0.125 0.000 0.973 37 L HN 0.305 nan 8.230 nan 0.000 0.451 38 T N -1.267 113.078 114.554 -0.349 0.000 2.881 38 T HA -0.129 4.221 4.350 0.000 0.000 0.270 38 T C 1.179 175.837 174.700 -0.069 0.000 1.068 38 T CA 0.726 62.720 62.100 -0.176 0.000 1.131 38 T CB -0.038 68.775 68.868 -0.092 0.000 0.871 38 T HN 0.224 nan 8.240 nan 0.000 0.479 39 S N 0.537 116.127 115.700 -0.184 0.000 2.448 39 S HA 0.432 4.902 4.470 0.000 0.000 0.279 39 S C 1.598 176.171 174.600 -0.045 0.000 1.195 39 S CA -0.438 57.755 58.200 -0.012 0.000 1.051 39 S CB 0.904 64.128 63.200 0.039 0.000 0.948 39 S HN 0.375 nan 8.310 nan 0.000 0.493 40 G N 3.890 112.674 108.800 -0.028 0.000 2.440 40 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 40 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 40 G C 1.314 176.184 174.900 -0.051 0.000 1.154 40 G CA 1.388 46.464 45.100 -0.039 0.000 0.767 40 G HN 0.705 nan 8.290 nan 0.000 0.552 41 T N 1.241 115.749 114.554 -0.075 0.000 2.708 41 T HA -0.046 4.304 4.350 0.000 0.000 0.266 41 T C 2.374 177.062 174.700 -0.019 0.000 1.037 41 T CA 1.034 63.077 62.100 -0.096 0.000 1.146 41 T CB -0.141 68.583 68.868 -0.240 0.000 0.865 41 T HN 0.258 nan 8.240 nan 0.000 0.435 42 I N 0.604 121.186 120.570 0.021 0.000 2.353 42 I HA -0.098 4.072 4.170 0.000 0.000 0.248 42 I C 2.607 178.724 176.117 -0.000 0.000 1.119 42 I CA 1.048 62.386 61.300 0.064 0.000 1.417 42 I CB -0.314 37.741 38.000 0.092 0.000 1.078 42 I HN 0.191 nan 8.210 nan 0.000 0.421 43 K N 1.619 121.998 120.400 -0.035 0.000 2.063 43 K HA -0.200 4.120 4.320 0.000 0.000 0.208 43 K C 2.191 178.775 176.600 -0.027 0.000 1.048 43 K CA 1.649 57.911 56.287 -0.042 0.000 0.928 43 K CB -0.098 32.371 32.500 -0.053 0.000 0.713 43 K HN 0.281 nan 8.250 nan 0.000 0.442 44 A N 0.899 123.705 122.820 -0.024 0.000 1.969 44 A HA -0.118 4.202 4.320 0.000 0.000 0.218 44 A C 2.061 179.638 177.584 -0.011 0.000 1.169 44 A CA 1.447 53.473 52.037 -0.018 0.000 0.635 44 A CB -0.388 18.599 19.000 -0.020 0.000 0.810 44 A HN 0.352 nan 8.150 nan 0.000 0.445 45 M N -0.764 118.833 119.600 -0.005 0.000 2.254 45 M HA 0.037 4.517 4.480 0.000 0.000 0.265 45 M C 1.047 177.344 176.300 -0.005 0.000 1.066 45 M CA 1.047 56.347 55.300 -0.001 0.000 1.123 45 M CB -0.191 32.416 32.600 0.010 0.000 1.388 45 M HN 0.282 nan 8.290 nan 0.000 0.425 46 L N 0.149 121.367 121.223 -0.008 0.000 2.685 46 L HA 0.140 4.480 4.340 0.000 0.000 0.233 46 L C 0.499 177.361 176.870 -0.014 0.000 1.173 46 L CA -0.493 54.341 54.840 -0.011 0.000 0.961 46 L CB -0.408 41.643 42.059 -0.012 0.000 1.217 46 L HN 0.144 nan 8.230 nan 0.000 0.478 47 S N -1.223 114.470 115.700 -0.013 0.000 2.489 47 S HA 0.776 5.246 4.470 0.000 0.000 0.291 47 S C 0.392 174.986 174.600 -0.010 0.000 1.151 47 S CA -0.025 58.167 58.200 -0.013 0.000 1.082 47 S CB 2.457 65.648 63.200 -0.015 0.000 1.019 47 S HN 0.241 nan 8.310 nan 0.000 0.492 48 G N 2.348 111.142 108.800 -0.009 0.000 4.170 48 G HA2 0.312 4.272 3.960 0.000 0.000 0.143 48 G HA3 0.312 4.272 3.960 0.000 0.000 0.143 48 G C -1.725 173.172 174.900 -0.006 0.000 1.261 48 G CA -0.177 44.919 45.100 -0.007 0.000 1.043 48 G HN 0.766 nan 8.290 nan 0.000 0.382 59 E N 1.551 121.759 120.200 0.013 0.000 2.199 59 E HA 0.579 4.929 4.350 0.000 0.000 0.265 59 E C -1.442 175.135 176.600 -0.038 0.000 0.882 59 E CA -0.611 55.794 56.400 0.008 0.000 0.759 59 E CB 1.645 31.349 29.700 0.006 0.000 1.148 59 E HN 0.241 nan 8.360 nan 0.000 0.412 60 V N 4.569 124.441 119.914 -0.069 0.000 2.540 60 V HA 0.309 4.429 4.120 0.000 0.000 0.302 60 V C -0.180 175.726 176.094 -0.313 0.000 1.035 60 V CA -1.037 61.121 62.300 -0.236 0.000 0.873 60 V CB 1.840 33.459 31.823 -0.340 0.000 0.992 60 V HN 0.691 nan 8.190 nan 0.000 0.428 61 N N 3.168 121.666 118.700 -0.337 0.000 2.414 61 N HA 0.396 5.136 4.740 0.000 0.000 0.256 61 N C -1.165 174.176 175.510 -0.282 0.000 1.029 61 N CA -0.093 52.834 53.050 -0.204 0.000 0.948 61 N CB 1.049 39.487 38.487 -0.082 0.000 1.102 61 N HN 0.514 nan 8.380 nan 0.000 0.496 62 F N 1.927 121.960 119.950 0.138 0.000 2.679 62 F HA 0.346 4.873 4.527 0.000 0.000 0.354 62 F C 1.515 177.371 175.800 0.092 0.000 1.423 62 F CA -0.569 57.521 58.000 0.150 0.000 1.141 62 F CB 0.267 39.378 39.000 0.184 0.000 1.168 62 F HN 0.308 nan 8.300 nan 0.000 0.530 63 R N 0.486 121.108 120.500 0.204 0.000 2.377 63 R HA -0.086 4.254 4.340 0.000 0.000 0.207 63 R C 1.452 177.802 176.300 0.083 0.000 1.075 63 R CA 0.983 57.160 56.100 0.129 0.000 1.035 63 R CB -0.014 30.336 30.300 0.083 0.000 0.857 63 R HN 0.357 nan 8.270 nan 0.000 0.475 64 E N 0.611 120.847 120.200 0.060 0.000 2.474 64 E HA 0.025 4.375 4.350 0.000 0.000 0.195 64 E C 0.280 176.850 176.600 -0.051 0.000 1.039 64 E CA 0.201 56.581 56.400 -0.032 0.000 0.881 64 E CB 0.218 29.835 29.700 -0.138 0.000 0.970 64 E HN 0.271 nan 8.360 nan 0.000 0.486 65 I N 2.738 123.312 120.570 0.007 0.000 2.362 65 I HA 0.304 4.474 4.170 0.000 0.000 0.289 65 I C -2.472 173.639 176.117 -0.010 0.000 0.994 65 I CA -2.727 58.550 61.300 -0.038 0.000 1.158 65 I CB 1.793 39.766 38.000 -0.045 0.000 1.315 65 I HN -0.272 nan 8.210 nan 0.000 0.451 66 P HA 0.055 nan 4.420 nan 0.000 0.272 66 P C 0.748 178.011 177.300 -0.062 0.000 1.223 66 P CA -0.252 62.826 63.100 -0.038 0.000 0.784 66 P CB 0.735 32.384 31.700 -0.086 0.000 0.923 67 S N 1.282 117.056 115.700 0.122 0.000 2.400 67 S HA -0.254 4.216 4.470 0.000 0.000 0.232 67 S C 1.661 176.287 174.600 0.043 0.000 1.025 67 S CA 1.329 59.641 58.200 0.188 0.000 0.993 67 S CB -1.435 61.878 63.200 0.188 0.000 0.808 67 S HN 0.654 nan 8.310 nan 0.000 0.478 68 H N 0.512 119.585 119.070 0.004 0.000 2.524 68 H HA 0.185 4.741 4.556 0.000 0.000 0.282 68 H C 1.731 177.022 175.328 -0.062 0.000 1.016 68 H CA 1.120 57.151 56.048 -0.028 0.000 1.270 68 H CB -0.455 29.296 29.762 -0.018 0.000 1.394 68 H HN 0.427 nan 8.280 nan 0.000 0.568 69 V N 0.739 120.330 119.914 -0.539 0.000 2.672 69 V HA -0.105 4.015 4.120 0.000 0.000 0.242 69 V C 2.613 178.513 176.094 -0.323 0.000 1.059 69 V CA 0.620 62.678 62.300 -0.404 0.000 1.081 69 V CB -0.373 31.183 31.823 -0.445 0.000 0.752 69 V HN 0.209 nan 8.190 nan 0.000 0.472 70 L N 1.324 122.326 121.223 -0.368 0.000 2.131 70 L HA -0.124 4.216 4.340 0.000 0.000 0.210 70 L C 2.688 179.103 176.870 -0.757 0.000 1.092 70 L CA 2.381 56.919 54.840 -0.504 0.000 0.759 70 L CB -0.691 41.091 42.059 -0.462 0.000 0.903 70 L HN 0.523 nan 8.230 nan 0.000 0.435 71 S N -1.224 114.036 115.700 -0.735 0.000 2.368 71 S HA -0.258 4.212 4.470 0.000 0.000 0.225 71 S C 2.116 176.570 174.600 -0.244 0.000 1.030 71 S CA 1.254 59.143 58.200 -0.519 0.000 0.999 71 S CB -0.506 62.643 63.200 -0.086 0.000 0.844 71 S HN 0.324 nan 8.310 nan 0.000 0.459 72 K N 1.354 121.651 120.400 -0.172 0.000 2.057 72 K HA 0.080 4.400 4.320 0.000 0.000 0.207 72 K C 1.960 178.538 176.600 -0.037 0.000 1.049 72 K CA 1.294 57.560 56.287 -0.036 0.000 0.931 72 K CB -0.953 31.538 32.500 -0.015 0.000 0.714 72 K HN 0.285 nan 8.250 nan 0.000 0.440 73 V N 0.096 119.866 119.914 -0.240 0.000 2.287 73 V HA -0.374 3.746 4.120 0.000 0.000 0.248 73 V C 2.354 178.040 176.094 -0.680 0.000 1.053 73 V CA 2.033 64.078 62.300 -0.425 0.000 1.027 73 V CB -0.546 30.981 31.823 -0.492 0.000 0.646 73 V HN 0.465 nan 8.190 nan 0.000 0.447 74 C N -0.568 118.405 119.300 -0.545 0.000 2.425 74 C HA -0.191 4.269 4.460 0.000 0.000 0.277 74 C C 2.804 177.760 174.990 -0.057 0.000 1.280 74 C CA 1.203 60.009 59.018 -0.352 0.000 1.744 74 C CB -1.055 26.648 27.740 -0.062 0.000 1.989 74 C HN 0.543 nan 8.230 nan 0.000 0.491 75 M N -0.897 118.721 119.600 0.030 0.000 2.213 75 M HA -0.153 4.327 4.480 0.000 0.000 0.263 75 M C 2.148 178.634 176.300 0.310 0.000 1.062 75 M CA 1.748 57.172 55.300 0.208 0.000 1.105 75 M CB -0.541 32.192 32.600 0.221 0.000 1.385 75 M HN 0.506 nan 8.290 nan 0.000 0.417 76 Y N 0.573 120.893 120.300 0.034 0.000 2.242 76 Y HA -0.229 4.321 4.550 0.000 0.000 0.291 76 Y C 1.772 177.713 175.900 0.068 0.000 1.137 76 Y CA 1.450 59.408 58.100 -0.238 0.000 1.181 76 Y CB -0.248 37.834 38.460 -0.630 0.000 0.989 76 Y HN 0.033 nan 8.280 nan 0.000 0.527 77 F N 0.146 120.086 119.950 -0.018 0.000 2.095 77 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 77 F C 2.536 178.240 175.800 -0.161 0.000 1.104 77 F CA 1.807 59.759 58.000 -0.080 0.000 1.232 77 F CB -1.597 37.454 39.000 0.084 0.000 0.987 77 F HN -0.027 nan 8.300 nan 0.000 0.475 78 T N -0.500 114.181 114.554 0.212 0.000 2.684 78 T HA -0.291 4.059 4.350 0.000 0.000 0.267 78 T C 1.746 176.448 174.700 0.003 0.000 1.036 78 T CA 1.711 63.876 62.100 0.108 0.000 1.148 78 T CB -0.990 68.027 68.868 0.249 0.000 0.863 78 T HN 0.309 nan 8.240 nan 0.000 0.436 79 Y N 2.521 122.802 120.300 -0.033 0.000 2.081 79 Y HA -0.203 4.347 4.550 -0.000 0.000 0.280 79 Y C 2.583 178.420 175.900 -0.104 0.000 1.163 79 Y CA 1.802 59.925 58.100 0.038 0.000 1.135 79 Y CB -0.247 38.289 38.460 0.127 0.000 0.970 79 Y HN -0.082 nan 8.280 nan 0.000 0.498 80 K N 0.094 120.297 120.400 -0.329 0.000 2.009 80 K HA -0.157 4.163 4.320 0.000 0.000 0.210 80 K C 2.039 178.453 176.600 -0.311 0.000 1.049 80 K CA 1.904 57.940 56.287 -0.419 0.000 0.929 80 K CB -0.744 31.439 32.500 -0.528 0.000 0.714 80 K HN 0.357 nan 8.250 nan 0.000 0.440 81 V N 1.478 121.193 119.914 -0.332 0.000 2.343 81 V HA -0.230 3.890 4.120 0.000 0.000 0.247 81 V C 2.678 178.572 176.094 -0.334 0.000 1.051 81 V CA 2.121 64.206 62.300 -0.358 0.000 1.036 81 V CB -0.560 30.892 31.823 -0.618 0.000 0.654 81 V HN 0.351 nan 8.190 nan 0.000 0.451 82 R N -0.304 119.965 120.500 -0.386 0.000 2.092 82 R HA -0.125 4.215 4.340 0.000 0.000 0.231 82 R C 1.826 177.768 176.300 -0.596 0.000 1.119 82 R CA 1.868 57.670 56.100 -0.496 0.000 0.970 82 R CB -0.497 29.419 30.300 -0.639 0.000 0.864 82 R HN 0.551 nan 8.270 nan 0.000 0.440 83 Y N 0.037 120.161 120.300 -0.295 0.000 2.458 83 Y HA 0.233 4.783 4.550 0.000 0.000 0.256 83 Y C 0.300 176.062 175.900 -0.228 0.000 1.159 83 Y CA 0.382 58.307 58.100 -0.291 0.000 1.261 83 Y CB -0.080 38.100 38.460 -0.467 0.000 1.119 83 Y HN -0.001 nan 8.280 nan 0.000 0.524 84 T N -1.198 113.293 114.554 -0.104 0.000 2.907 84 T HA 0.100 4.450 4.350 0.000 0.000 0.298 84 T C 0.475 175.140 174.700 -0.058 0.000 1.017 84 T CA -0.486 61.569 62.100 -0.075 0.000 1.118 84 T CB 0.550 69.365 68.868 -0.089 0.000 0.948 84 T HN 0.354 nan 8.240 nan 0.000 0.531 85 N N -0.268 118.411 118.700 -0.035 0.000 2.725 85 N HA -0.171 4.569 4.740 0.000 0.000 0.249 85 N C -0.463 175.034 175.510 -0.022 0.000 1.103 85 N CA 1.094 54.127 53.050 -0.028 0.000 0.707 85 N CB -1.509 36.957 38.487 -0.036 0.000 1.043 85 N HN 0.811 nan 8.380 nan 0.000 0.553 86 S N -0.530 115.167 115.700 -0.004 0.000 2.454 86 S HA 0.483 4.953 4.470 0.000 0.000 0.306 86 S C 1.192 175.810 174.600 0.030 0.000 1.100 86 S CA 0.027 58.238 58.200 0.018 0.000 1.087 86 S CB 1.155 64.395 63.200 0.067 0.000 1.019 86 S HN 0.285 nan 8.310 nan 0.000 0.480 87 S N 2.985 118.699 115.700 0.023 0.000 2.527 87 S HA 0.058 4.528 4.470 0.000 0.000 0.222 87 S C 1.039 175.657 174.600 0.031 0.000 0.985 87 S CA 0.191 58.403 58.200 0.020 0.000 0.921 87 S CB -0.368 62.839 63.200 0.011 0.000 0.772 87 S HN 0.708 nan 8.310 nan 0.000 0.529 88 T N 2.079 116.666 114.554 0.055 0.000 2.813 88 T HA 0.134 4.484 4.350 0.000 0.000 0.297 88 T C -0.180 174.549 174.700 0.048 0.000 1.036 88 T CA -0.490 61.649 62.100 0.065 0.000 1.044 88 T CB 0.490 69.423 68.868 0.110 0.000 0.993 88 T HN 0.505 nan 8.240 nan 0.000 0.535 89 E N 2.368 122.584 120.200 0.026 0.000 2.480 89 E HA 0.081 4.431 4.350 0.000 0.000 0.258 89 E C -0.409 176.141 176.600 -0.084 0.000 0.984 89 E CA -0.056 56.336 56.400 -0.014 0.000 0.930 89 E CB 0.253 29.950 29.700 -0.006 0.000 0.936 89 E HN 0.488 nan 8.360 nan 0.000 0.466 90 I N 7.548 128.028 120.570 -0.151 0.000 2.342 90 I HA 0.227 4.397 4.170 0.000 0.000 0.291 90 I C -1.590 174.380 176.117 -0.246 0.000 1.010 90 I CA -1.946 59.135 61.300 -0.365 0.000 1.308 90 I CB 1.012 38.845 38.000 -0.279 0.000 1.400 90 I HN 0.498 nan 8.210 nan 0.000 0.488 91 P HA 0.195 nan 4.420 nan 0.000 0.276 91 P C -0.723 176.614 177.300 0.062 0.000 1.244 91 P CA -0.484 62.573 63.100 -0.071 0.000 0.801 91 P CB 1.006 32.688 31.700 -0.030 0.000 1.006 92 E N 0.749 120.971 120.200 0.037 0.000 2.392 92 E HA 0.126 4.476 4.350 0.000 0.000 0.264 92 E C -1.171 175.420 176.600 -0.016 0.000 1.024 92 E CA -0.291 56.139 56.400 0.051 0.000 0.903 92 E CB 0.044 29.747 29.700 0.005 0.000 0.963 92 E HN 0.281 nan 8.360 nan 0.000 0.432 93 F N 6.849 126.679 119.950 -0.200 0.000 2.404 93 F HA 0.332 4.859 4.527 0.000 0.000 0.359 93 F C -1.834 173.846 175.800 -0.200 0.000 1.134 93 F CA -2.484 55.261 58.000 -0.424 0.000 1.160 93 F CB 0.531 39.185 39.000 -0.577 0.000 1.186 93 F HN 0.343 nan 8.300 nan 0.000 0.526 94 P HA 0.199 nan 4.420 nan 0.000 0.271 94 P C -0.839 176.229 177.300 -0.387 0.000 1.226 94 P CA 0.183 63.042 63.100 -0.401 0.000 0.765 94 P CB 1.189 32.679 31.700 -0.350 0.000 0.835 95 I N 2.316 122.789 120.570 -0.162 0.000 2.503 95 I HA 0.311 4.481 4.170 0.000 0.000 0.282 95 I C 0.358 176.441 176.117 -0.058 0.000 1.059 95 I CA -1.056 60.195 61.300 -0.082 0.000 1.081 95 I CB 1.909 39.914 38.000 0.007 0.000 1.210 95 I HN 0.350 nan 8.210 nan 0.000 0.450 96 A N 7.792 130.578 122.820 -0.057 0.000 2.477 96 A HA 0.353 4.673 4.320 0.000 0.000 0.246 96 A C -1.681 175.890 177.584 -0.021 0.000 1.078 96 A CA -0.866 51.148 52.037 -0.039 0.000 0.770 96 A CB -0.017 18.962 19.000 -0.036 0.000 1.011 96 A HN 0.535 nan 8.150 nan 0.000 0.494 97 P HA -0.207 nan 4.420 nan 0.000 0.216 97 P C 0.742 178.038 177.300 -0.007 0.000 1.154 97 P CA 1.798 64.890 63.100 -0.013 0.000 0.865 97 P CB 0.123 31.814 31.700 -0.015 0.000 0.789 98 E N -0.675 119.520 120.200 -0.009 0.000 2.333 98 E HA -0.127 4.223 4.350 0.000 0.000 0.198 98 E C 1.802 178.414 176.600 0.019 0.000 1.007 98 E CA 0.889 57.286 56.400 -0.005 0.000 0.845 98 E CB -0.932 28.755 29.700 -0.023 0.000 0.766 98 E HN 0.491 nan 8.360 nan 0.000 0.507 99 I N -4.225 116.364 120.570 0.032 0.000 4.139 99 I HA 0.417 4.587 4.170 0.000 0.000 0.335 99 I C 1.917 178.050 176.117 0.027 0.000 1.327 99 I CA 0.083 61.424 61.300 0.069 0.000 1.112 99 I CB 0.231 38.290 38.000 0.098 0.000 1.058 99 I HN -0.021 nan 8.210 nan 0.000 0.396 100 A N 3.075 125.901 122.820 0.009 0.000 1.881 100 A HA -0.201 4.119 4.320 0.000 0.000 0.219 100 A C 2.301 179.879 177.584 -0.011 0.000 1.215 100 A CA 2.398 54.432 52.037 -0.004 0.000 0.648 100 A CB -1.074 17.923 19.000 -0.006 0.000 0.832 100 A HN 0.558 nan 8.150 nan 0.000 0.455 101 L N -1.191 120.028 121.223 -0.006 0.000 1.989 101 L HA -0.248 4.092 4.340 0.000 0.000 0.211 101 L C 2.695 179.553 176.870 -0.020 0.000 1.071 101 L CA 2.083 56.916 54.840 -0.011 0.000 0.749 101 L CB -0.964 41.093 42.059 -0.004 0.000 0.890 101 L HN 0.508 nan 8.230 nan 0.000 0.431 102 E N 0.060 120.253 120.200 -0.012 0.000 2.058 102 E HA -0.272 4.078 4.350 0.000 0.000 0.194 102 E C 2.119 178.678 176.600 -0.069 0.000 0.997 102 E CA 1.186 57.564 56.400 -0.036 0.000 0.801 102 E CB -0.205 29.482 29.700 -0.022 0.000 0.746 102 E HN 0.208 nan 8.360 nan 0.000 0.450 103 L N 0.977 122.161 121.223 -0.065 0.000 2.083 103 L HA -0.148 4.192 4.340 0.000 0.000 0.209 103 L C 2.154 178.971 176.870 -0.088 0.000 1.083 103 L CA 1.236 56.024 54.840 -0.088 0.000 0.752 103 L CB -0.472 41.550 42.059 -0.061 0.000 0.899 103 L HN 0.160 nan 8.230 nan 0.000 0.433 104 L N -0.894 120.291 121.223 -0.064 0.000 2.017 104 L HA -0.202 4.138 4.340 0.000 0.000 0.208 104 L C 2.346 179.187 176.870 -0.049 0.000 1.073 104 L CA 1.994 56.798 54.840 -0.061 0.000 0.745 104 L CB -0.489 41.545 42.059 -0.041 0.000 0.894 104 L HN 0.289 nan 8.230 nan 0.000 0.432 105 M N -0.996 118.580 119.600 -0.040 0.000 2.159 105 M HA -0.157 4.323 4.480 0.000 0.000 0.263 105 M C 2.253 178.553 176.300 -0.001 0.000 1.063 105 M CA 1.574 56.860 55.300 -0.023 0.000 1.110 105 M CB -0.559 32.016 32.600 -0.040 0.000 1.374 105 M HN 0.490 nan 8.290 nan 0.000 0.411 106 A N 0.574 123.371 122.820 -0.038 0.000 1.855 106 A HA -0.052 4.268 4.320 0.000 0.000 0.215 106 A C 2.392 179.970 177.584 -0.010 0.000 1.191 106 A CA 1.910 53.937 52.037 -0.018 0.000 0.613 106 A CB -1.039 17.898 19.000 -0.106 0.000 0.829 106 A HN 0.473 nan 8.150 nan 0.000 0.442 107 A N 0.215 122.983 122.820 -0.086 0.000 1.917 107 A HA -0.276 4.044 4.320 0.000 0.000 0.219 107 A C 1.966 179.509 177.584 -0.067 0.000 1.182 107 A CA 2.373 54.335 52.037 -0.125 0.000 0.633 107 A CB -0.876 18.006 19.000 -0.197 0.000 0.819 107 A HN 0.670 nan 8.150 nan 0.000 0.448 108 N N -1.329 117.357 118.700 -0.023 0.000 2.084 108 N HA -0.158 4.582 4.740 0.000 0.000 0.190 108 N C 1.429 176.969 175.510 0.051 0.000 1.030 108 N CA 1.823 54.877 53.050 0.006 0.000 0.849 108 N CB -0.396 38.103 38.487 0.020 0.000 1.012 108 N HN 0.404 nan 8.380 nan 0.000 0.423 109 F N 0.730 120.638 119.950 -0.071 0.000 2.134 109 F HA 0.081 4.607 4.527 -0.000 0.000 0.299 109 F C 1.463 177.226 175.800 -0.062 0.000 1.097 109 F CA 1.169 59.134 58.000 -0.059 0.000 1.264 109 F CB -0.152 38.803 39.000 -0.074 0.000 1.001 109 F HN 0.066 nan 8.300 nan 0.000 0.479 110 L N 0.098 121.187 121.223 -0.223 0.000 2.591 110 L HA 0.051 4.391 4.340 0.000 0.000 0.228 110 L C 0.047 176.830 176.870 -0.144 0.000 1.133 110 L CA 0.525 55.189 54.840 -0.293 0.000 0.880 110 L CB -0.829 41.120 42.059 -0.182 0.000 1.033 110 L HN 0.112 nan 8.230 nan 0.000 0.450 111 D N 0.842 121.177 120.400 -0.109 0.000 2.904 111 D HA -0.205 4.435 4.640 0.000 0.000 0.231 111 D C -0.334 175.952 176.300 -0.023 0.000 1.185 111 D CA 0.755 54.717 54.000 -0.063 0.000 0.783 111 D CB -0.712 40.048 40.800 -0.066 0.000 0.961 111 D HN 0.473 nan 8.370 nan 0.000 0.409 112 C N 0.000 119.285 119.300 -0.025 0.000 2.653 112 C HA 0.000 4.460 4.460 0.000 0.000 0.325 112 C CA 0.000 59.038 59.018 0.033 0.000 1.963 112 C CB 0.000 27.857 27.740 0.196 0.000 2.134 112 C HN 0.000 nan 8.230 nan 0.000 0.568