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 1fo0_1_B DATA FIRST_RESID 1 DATA SEQUENCE VTLLEQNPRW RLVPRGQAVN LRcILKNSQP WMSWYQQDLQ KQLQWLFTLR DATA SEQUENCE SPGDKEVKSL PGADYLATRV TDTELRLQVA NMSQGRTXXL YcTCSADRVG DATA SEQUENCE XXNXTLYFGE GSRLIV 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.109 176.094 0.024 0.000 1.182 1 V CA 0.000 62.319 62.300 0.031 0.000 1.235 1 V CB 0.000 31.847 31.823 0.040 0.000 1.184 2 T N -0.542 114.035 114.554 0.038 0.000 3.018 2 T HA 0.375 4.725 4.350 0.000 0.000 0.338 2 T C 0.982 175.685 174.700 0.004 0.000 1.208 2 T CA 0.500 62.621 62.100 0.034 0.000 0.963 2 T CB 0.404 69.321 68.868 0.083 0.000 1.697 2 T HN 0.238 nan 8.240 nan 0.000 0.560 3 L N -0.476 120.743 121.223 -0.006 0.000 2.607 3 L HA 0.402 4.742 4.340 0.000 0.000 0.228 3 L C -0.102 176.764 176.870 -0.006 0.000 1.123 3 L CA 0.053 54.880 54.840 -0.023 0.000 0.890 3 L CB -0.428 41.603 42.059 -0.047 0.000 1.103 3 L HN 0.338 nan 8.230 nan 0.000 0.468 4 L N -0.927 120.304 121.223 0.014 0.000 2.354 4 L HA 0.518 4.858 4.340 0.000 0.000 0.264 4 L C -0.628 176.257 176.870 0.025 0.000 1.008 4 L CA -0.550 54.296 54.840 0.009 0.000 0.819 4 L CB 2.226 44.290 42.059 0.009 0.000 1.339 4 L HN -0.252 nan 8.230 nan 0.000 0.420 5 E N 1.639 121.848 120.200 0.015 0.000 2.267 5 E HA 0.296 4.646 4.350 0.000 0.000 0.248 5 E C -1.451 175.171 176.600 0.037 0.000 0.899 5 E CA -0.322 56.093 56.400 0.026 0.000 0.764 5 E CB 1.097 30.806 29.700 0.014 0.000 1.227 5 E HN 0.343 nan 8.360 nan 0.000 0.421 6 Q N 3.267 123.104 119.800 0.061 0.000 2.271 6 Q HA 0.483 4.823 4.340 0.000 0.000 0.258 6 Q C -0.462 175.576 176.000 0.064 0.000 0.936 6 Q CA -0.819 55.038 55.803 0.091 0.000 0.909 6 Q CB 1.701 30.515 28.738 0.127 0.000 1.253 6 Q HN 0.553 nan 8.270 nan 0.000 0.440 7 N N 1.604 120.340 118.700 0.060 0.000 2.308 7 N HA 0.483 5.223 4.740 0.000 0.000 0.283 7 N C -3.174 172.334 175.510 -0.003 0.000 1.105 7 N CA -1.680 51.375 53.050 0.008 0.000 0.840 7 N CB 2.536 41.018 38.487 -0.007 0.000 1.633 7 N HN 0.183 nan 8.380 nan 0.000 0.476 8 P HA 0.234 nan 4.420 nan 0.000 0.275 8 P C 0.470 177.722 177.300 -0.080 0.000 1.266 8 P CA -0.417 62.606 63.100 -0.128 0.000 0.793 8 P CB 1.598 33.145 31.700 -0.254 0.000 1.074 9 R N -0.399 120.044 120.500 -0.095 0.000 2.100 9 R HA 0.063 4.403 4.340 0.000 0.000 0.220 9 R C 0.501 176.879 176.300 0.131 0.000 1.091 9 R CA 1.280 57.404 56.100 0.040 0.000 0.986 9 R CB -0.058 30.320 30.300 0.130 0.000 0.888 9 R HN 0.705 nan 8.270 nan 0.000 0.444 10 W N -1.104 120.193 121.300 -0.005 0.000 3.025 10 W HA 0.608 5.268 4.660 0.000 0.000 0.343 10 W C -1.630 174.884 176.519 -0.009 0.000 1.246 10 W CA -1.037 56.302 57.345 -0.009 0.000 1.178 10 W CB 0.836 30.293 29.460 -0.004 0.000 1.463 10 W HN -0.240 nan 8.180 nan 0.000 0.578 11 R N 1.359 122.037 120.500 0.297 0.000 2.633 11 R HA 0.463 4.803 4.340 0.000 0.000 0.255 11 R C -2.203 174.254 176.300 0.262 0.000 1.106 11 R CA -0.526 55.590 56.100 0.027 0.000 0.959 11 R CB 1.357 31.602 30.300 -0.090 0.000 1.259 11 R HN 0.686 nan 8.270 nan 0.000 0.453 12 L N 4.328 125.717 121.223 0.277 0.000 2.278 12 L HA 0.473 4.813 4.340 0.000 0.000 0.287 12 L C -0.265 176.660 176.870 0.091 0.000 1.072 12 L CA -0.775 54.194 54.840 0.215 0.000 0.819 12 L CB 1.545 43.742 42.059 0.230 0.000 1.176 12 L HN 0.511 nan 8.230 nan 0.000 0.435 13 V N 7.465 127.416 119.914 0.061 0.000 2.333 13 V HA 0.472 4.592 4.120 0.000 0.000 0.274 13 V C -1.924 174.179 176.094 0.014 0.000 1.028 13 V CA -1.676 60.636 62.300 0.020 0.000 0.851 13 V CB 1.377 33.199 31.823 -0.001 0.000 1.000 13 V HN 0.592 nan 8.190 nan 0.000 0.456 14 P HA 0.237 nan 4.420 nan 0.000 0.272 14 P C 0.839 178.135 177.300 -0.006 0.000 1.254 14 P CA -0.194 62.908 63.100 0.004 0.000 0.795 14 P CB 0.622 32.323 31.700 0.001 0.000 1.022 15 R N 0.284 120.780 120.500 -0.007 0.000 2.171 15 R HA -0.124 4.216 4.340 0.000 0.000 0.226 15 R C 1.808 178.096 176.300 -0.020 0.000 1.113 15 R CA 2.167 58.259 56.100 -0.013 0.000 0.887 15 R CB -1.343 28.951 30.300 -0.010 0.000 0.830 15 R HN 0.676 nan 8.270 nan 0.000 0.432 16 G N 0.233 109.022 108.800 -0.019 0.000 3.496 16 G HA2 -0.007 3.953 3.960 0.000 0.000 0.273 16 G HA3 -0.007 3.953 3.960 0.000 0.000 0.273 16 G C -0.403 174.480 174.900 -0.027 0.000 1.279 16 G CA -0.233 44.853 45.100 -0.024 0.000 1.041 16 G HN 0.109 nan 8.290 nan 0.000 0.539 17 Q N 0.897 120.680 119.800 -0.029 0.000 2.271 17 Q HA 0.680 5.020 4.340 0.000 0.000 0.258 17 Q C 0.024 175.999 176.000 -0.043 0.000 0.936 17 Q CA -0.514 55.270 55.803 -0.031 0.000 0.909 17 Q CB 1.479 30.203 28.738 -0.024 0.000 1.253 17 Q HN 0.218 nan 8.270 nan 0.000 0.440 18 A N 2.811 125.604 122.820 -0.046 0.000 2.304 18 A HA 0.740 5.060 4.320 0.000 0.000 0.271 18 A C -0.828 176.723 177.584 -0.056 0.000 1.091 18 A CA -0.437 51.566 52.037 -0.057 0.000 0.812 18 A CB 1.023 19.991 19.000 -0.053 0.000 1.056 18 A HN 0.596 nan 8.150 nan 0.000 0.489 19 V N 1.533 121.407 119.914 -0.066 0.000 3.049 19 V HA 0.472 4.592 4.120 0.000 0.000 0.309 19 V C -1.330 174.720 176.094 -0.074 0.000 1.148 19 V CA -0.928 61.333 62.300 -0.065 0.000 0.990 19 V CB 2.472 34.259 31.823 -0.062 0.000 1.039 19 V HN 1.081 nan 8.190 nan 0.000 0.430 20 N N 4.816 123.473 118.700 -0.072 0.000 2.258 20 N HA 0.606 5.346 4.740 0.000 0.000 0.299 20 N C -1.558 173.909 175.510 -0.072 0.000 1.047 20 N CA -0.617 52.388 53.050 -0.074 0.000 0.814 20 N CB 2.714 41.168 38.487 -0.056 0.000 1.413 20 N HN 0.408 nan 8.380 nan 0.000 0.478 21 L N 0.767 121.937 121.223 -0.088 0.000 2.334 21 L HA 0.591 4.931 4.340 0.000 0.000 0.273 21 L C 0.225 177.147 176.870 0.088 0.000 1.013 21 L CA -0.812 53.998 54.840 -0.050 0.000 0.816 21 L CB 2.019 43.953 42.059 -0.209 0.000 1.278 21 L HN 0.452 nan 8.230 nan 0.000 0.431 22 R N 1.163 121.761 120.500 0.163 0.000 2.686 22 R HA 0.613 4.953 4.340 0.000 0.000 0.283 22 R C -1.831 174.607 176.300 0.230 0.000 0.978 22 R CA -0.418 55.799 56.100 0.196 0.000 0.897 22 R CB 2.205 32.555 30.300 0.083 0.000 1.192 22 R HN 0.739 nan 8.270 nan 0.000 0.457 23 c N 6.536 125.238 118.600 0.170 0.000 2.431 23 c HA 0.615 5.185 4.570 0.000 0.000 0.321 23 c C -1.157 172.909 174.090 -0.040 0.000 1.202 23 c CA -0.674 55.665 56.329 0.017 0.000 1.398 23 c CB 0.701 43.074 42.510 -0.228 0.000 2.047 23 c HN 0.663 nan 8.230 nan 0.000 0.465 24 I N 6.465 127.017 120.570 -0.029 0.000 2.389 24 I HA 0.354 4.524 4.170 0.000 0.000 0.288 24 I C -0.096 175.996 176.117 -0.041 0.000 0.999 24 I CA -0.597 60.684 61.300 -0.033 0.000 1.129 24 I CB 1.445 39.437 38.000 -0.013 0.000 1.288 24 I HN 0.573 nan 8.210 nan 0.000 0.444 25 L N 8.015 129.207 121.223 -0.051 0.000 2.319 25 L HA 0.251 4.591 4.340 0.000 0.000 0.280 25 L C 0.990 177.842 176.870 -0.030 0.000 1.099 25 L CA 0.614 55.427 54.840 -0.045 0.000 0.828 25 L CB 0.410 42.437 42.059 -0.054 0.000 1.150 25 L HN 0.520 nan 8.230 nan 0.000 0.442 26 K N 2.492 122.879 120.400 -0.023 0.000 2.334 26 K HA 0.168 4.488 4.320 0.000 0.000 0.195 26 K C 0.088 176.676 176.600 -0.020 0.000 1.045 26 K CA 0.150 56.426 56.287 -0.018 0.000 1.004 26 K CB 0.235 32.727 32.500 -0.013 0.000 0.837 26 K HN 0.501 nan 8.250 nan 0.000 0.510 27 N N 0.217 118.904 118.700 -0.022 0.000 2.483 27 N HA 0.122 4.862 4.740 0.000 0.000 0.267 27 N C -0.443 175.059 175.510 -0.013 0.000 0.998 27 N CA -0.069 52.968 53.050 -0.022 0.000 0.918 27 N CB 1.706 40.173 38.487 -0.034 0.000 1.215 27 N HN -0.231 nan 8.380 nan 0.000 0.500 28 S N 1.981 117.674 115.700 -0.011 0.000 2.603 28 S HA -0.088 4.382 4.470 0.000 0.000 0.229 28 S C 1.102 175.707 174.600 0.008 0.000 0.972 28 S CA 0.284 58.479 58.200 -0.008 0.000 0.935 28 S CB -0.142 63.051 63.200 -0.012 0.000 0.769 28 S HN 0.673 nan 8.310 nan 0.000 0.536 29 Q N 1.746 121.555 119.800 0.014 0.000 2.336 29 Q HA 0.036 4.376 4.340 0.000 0.000 0.231 29 Q C -1.953 174.088 176.000 0.067 0.000 0.900 29 Q CA -0.287 55.536 55.803 0.034 0.000 0.966 29 Q CB 0.117 28.866 28.738 0.020 0.000 1.219 29 Q HN 0.341 nan 8.270 nan 0.000 0.412 30 P HA -0.030 nan 4.420 nan 0.000 0.535 30 P C -1.237 175.985 177.300 -0.130 0.000 0.773 30 P CA 0.004 63.078 63.100 -0.043 0.000 2.509 30 P CB -0.726 30.907 31.700 -0.111 0.000 1.141 31 W N 2.520 123.817 121.300 -0.006 0.000 2.387 31 W HA 0.594 5.254 4.660 0.000 0.000 0.310 31 W C 0.547 177.055 176.519 -0.020 0.000 1.181 31 W CA 0.120 57.465 57.345 -0.000 0.000 1.333 31 W CB 0.564 30.034 29.460 0.015 0.000 1.286 31 W HN -0.245 nan 8.180 nan 0.000 0.455 32 M N 3.156 122.798 119.600 0.069 0.000 2.383 32 M HA 0.504 4.984 4.480 0.000 0.000 0.325 32 M C -0.123 176.162 176.300 -0.025 0.000 1.092 32 M CA -0.297 54.980 55.300 -0.037 0.000 0.961 32 M CB 2.031 34.526 32.600 -0.174 0.000 1.672 32 M HN 0.168 nan 8.290 nan 0.000 0.438 33 S N 0.641 116.316 115.700 -0.042 0.000 2.667 33 S HA 0.632 5.102 4.470 0.000 0.000 0.292 33 S C -1.900 172.659 174.600 -0.069 0.000 1.126 33 S CA -0.832 57.405 58.200 0.061 0.000 0.881 33 S CB 1.434 64.860 63.200 0.377 0.000 1.132 33 S HN 0.680 nan 8.310 nan 0.000 0.492 34 W N 0.949 122.303 121.300 0.089 0.000 2.532 34 W HA 0.635 5.295 4.660 -0.000 0.000 0.321 34 W C -1.355 175.111 176.519 -0.087 0.000 1.037 34 W CA -0.489 56.886 57.345 0.049 0.000 1.220 34 W CB 1.052 30.526 29.460 0.023 0.000 1.361 34 W HN 0.537 nan 8.180 nan 0.000 0.468 35 Y N 1.895 122.377 120.300 0.302 0.000 2.499 35 Y HA 0.332 4.882 4.550 -0.000 0.000 0.347 35 Y C 0.106 176.164 175.900 0.263 0.000 0.987 35 Y CA -1.149 57.088 58.100 0.228 0.000 1.044 35 Y CB 2.274 40.940 38.460 0.345 0.000 1.245 35 Y HN 0.403 nan 8.280 nan 0.000 0.461 36 Q N 1.549 121.517 119.800 0.280 0.000 2.348 36 Q HA 0.588 4.928 4.340 0.000 0.000 0.271 36 Q C -1.492 174.699 176.000 0.318 0.000 1.067 36 Q CA -1.230 54.735 55.803 0.269 0.000 0.839 36 Q CB 2.775 31.602 28.738 0.147 0.000 1.354 36 Q HN 0.645 nan 8.270 nan 0.000 0.447 37 Q N 2.081 122.075 119.800 0.323 0.000 2.309 37 Q HA 0.229 4.569 4.340 0.000 0.000 0.270 37 Q C -1.291 174.823 176.000 0.190 0.000 1.023 37 Q CA -0.730 55.233 55.803 0.268 0.000 0.758 37 Q CB 1.366 30.306 28.738 0.336 0.000 1.247 37 Q HN 0.809 nan 8.270 nan 0.000 0.455 38 D N 2.572 123.056 120.400 0.140 0.000 2.414 38 D HA -0.035 4.605 4.640 0.000 0.000 0.251 38 D C 0.925 177.280 176.300 0.091 0.000 1.252 38 D CA -0.546 53.518 54.000 0.106 0.000 0.999 38 D CB 0.734 41.584 40.800 0.084 0.000 1.093 38 D HN 0.449 nan 8.370 nan 0.000 0.515 39 L N -0.685 120.580 121.223 0.070 0.000 2.265 39 L HA -0.092 4.248 4.340 0.000 0.000 0.215 39 L C 2.098 178.997 176.870 0.049 0.000 1.117 39 L CA 1.435 56.309 54.840 0.057 0.000 0.782 39 L CB -1.382 40.702 42.059 0.042 0.000 0.914 39 L HN 0.483 nan 8.230 nan 0.000 0.441 40 Q N 0.656 120.485 119.800 0.048 0.000 2.472 40 Q HA -0.099 4.241 4.340 0.000 0.000 0.208 40 Q C 0.850 176.876 176.000 0.042 0.000 0.958 40 Q CA 0.425 56.251 55.803 0.039 0.000 0.932 40 Q CB 0.068 28.826 28.738 0.034 0.000 1.007 40 Q HN 0.636 nan 8.270 nan 0.000 0.508 41 K N -1.018 119.416 120.400 0.056 0.000 3.399 41 K HA -0.197 4.123 4.320 0.000 0.000 0.298 41 K C -0.317 176.317 176.600 0.057 0.000 1.326 41 K CA 0.576 56.900 56.287 0.061 0.000 0.874 41 K CB -1.900 30.627 32.500 0.046 0.000 1.403 41 K HN 0.060 nan 8.250 nan 0.000 0.492 42 Q N 1.846 121.687 119.800 0.068 0.000 2.295 42 Q HA 0.367 4.707 4.340 0.000 0.000 0.259 42 Q C -0.528 175.539 176.000 0.111 0.000 0.976 42 Q CA -0.584 55.263 55.803 0.073 0.000 0.923 42 Q CB 0.823 29.602 28.738 0.069 0.000 1.185 42 Q HN 0.337 nan 8.270 nan 0.000 0.410 43 L N 4.109 125.403 121.223 0.118 0.000 2.371 43 L HA 0.429 4.769 4.340 0.000 0.000 0.272 43 L C -0.387 176.631 176.870 0.247 0.000 1.124 43 L CA 0.280 55.244 54.840 0.206 0.000 0.816 43 L CB 1.290 43.461 42.059 0.187 0.000 1.129 43 L HN 0.727 nan 8.230 nan 0.000 0.448 44 Q N 2.262 122.233 119.800 0.285 0.000 2.285 44 Q HA 0.124 4.464 4.340 0.000 0.000 0.269 44 Q C -1.117 174.925 176.000 0.071 0.000 1.030 44 Q CA -0.571 55.349 55.803 0.195 0.000 0.788 44 Q CB 2.061 30.860 28.738 0.102 0.000 1.266 44 Q HN 0.609 nan 8.270 nan 0.000 0.438 45 W N 4.828 125.962 121.300 -0.277 0.000 2.181 45 W HA 0.186 4.846 4.660 -0.000 0.000 0.335 45 W C -0.460 175.744 176.519 -0.524 0.000 1.310 45 W CA 0.375 57.194 57.345 -0.876 0.000 1.226 45 W CB 0.456 29.566 29.460 -0.584 0.000 1.155 45 W HN 0.743 nan 8.180 nan 0.000 0.565 46 L N 3.716 123.980 121.223 -1.597 0.000 2.641 46 L HA 0.410 4.750 4.340 0.000 0.000 0.207 46 L C -0.399 175.078 176.870 -2.323 0.000 1.049 46 L CA -0.144 53.702 54.840 -1.657 0.000 0.866 46 L CB -0.016 41.392 42.059 -1.086 0.000 1.264 46 L HN 0.292 nan 8.230 nan 0.000 0.483 47 F N -1.268 117.822 119.950 -1.433 0.000 2.654 47 F HA 0.438 4.965 4.527 0.000 0.000 0.308 47 F C -0.625 175.145 175.800 -0.050 0.000 1.108 47 F CA -0.695 56.918 58.000 -0.645 0.000 0.957 47 F CB 2.199 41.077 39.000 -0.203 0.000 1.309 47 F HN -0.425 nan 8.300 nan 0.000 0.446 48 T N 3.463 118.319 114.554 0.503 0.000 2.949 48 T HA 0.648 4.998 4.350 0.000 0.000 0.300 48 T C -1.129 173.749 174.700 0.298 0.000 0.988 48 T CA -0.489 61.884 62.100 0.454 0.000 0.993 48 T CB 0.843 70.063 68.868 0.587 0.000 0.984 48 T HN 0.380 nan 8.240 nan 0.000 0.442 49 L N 3.433 124.737 121.223 0.134 0.000 2.415 49 L HA 0.521 4.861 4.340 0.000 0.000 0.268 49 L C 1.041 177.844 176.870 -0.112 0.000 0.984 49 L CA -0.867 53.987 54.840 0.023 0.000 0.853 49 L CB 1.872 43.924 42.059 -0.012 0.000 1.215 49 L HN 0.411 nan 8.230 nan 0.000 0.419 50 R N 0.982 121.334 120.500 -0.246 0.000 2.140 50 R HA 0.182 4.522 4.340 0.000 0.000 0.213 50 R C 0.253 176.325 176.300 -0.380 0.000 1.059 50 R CA 0.777 56.557 56.100 -0.534 0.000 1.000 50 R CB 0.411 30.018 30.300 -1.155 0.000 0.910 50 R HN 0.506 nan 8.270 nan 0.000 0.455 51 S N 2.386 117.938 115.700 -0.246 0.000 2.449 51 S HA 0.453 4.923 4.470 0.000 0.000 0.310 51 S C -2.717 171.815 174.600 -0.113 0.000 1.096 51 S CA -1.553 56.543 58.200 -0.172 0.000 1.095 51 S CB 1.888 65.007 63.200 -0.135 0.000 1.007 51 S HN 0.087 nan 8.310 nan 0.000 0.474 52 P HA 0.099 nan 4.420 nan 0.000 0.261 52 P C 0.992 178.258 177.300 -0.056 0.000 1.173 52 P CA 1.137 64.194 63.100 -0.072 0.000 0.760 52 P CB 0.083 31.745 31.700 -0.063 0.000 0.783 53 G N 2.417 111.190 108.800 -0.046 0.000 2.259 53 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 53 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 53 G C -0.204 174.677 174.900 -0.030 0.000 1.001 53 G CA -0.369 44.710 45.100 -0.034 0.000 0.627 53 G HN 0.503 nan 8.290 nan 0.000 0.501 54 D N 1.402 121.779 120.400 -0.039 0.000 2.417 54 D HA 0.499 5.139 4.640 0.000 0.000 0.250 54 D C 0.388 176.667 176.300 -0.034 0.000 1.166 54 D CA 0.808 54.791 54.000 -0.028 0.000 0.881 54 D CB 1.351 42.132 40.800 -0.033 0.000 1.164 54 D HN 0.666 nan 8.370 nan 0.000 0.467 55 K N 1.535 121.921 120.400 -0.023 0.000 2.525 55 K HA 0.472 4.792 4.320 0.000 0.000 0.254 55 K C -1.409 175.179 176.600 -0.021 0.000 0.934 55 K CA -0.703 55.557 56.287 -0.045 0.000 0.802 55 K CB 1.891 34.371 32.500 -0.033 0.000 1.295 55 K HN 0.188 nan 8.250 nan 0.000 0.433 56 E N 2.090 122.248 120.200 -0.069 0.000 2.383 56 E HA 0.430 4.780 4.350 0.000 0.000 0.275 56 E C -1.854 174.804 176.600 0.097 0.000 0.918 56 E CA -0.881 55.558 56.400 0.064 0.000 0.764 56 E CB 2.164 32.000 29.700 0.227 0.000 1.252 56 E HN 0.411 nan 8.360 nan 0.000 0.449 57 V N 0.664 120.704 119.914 0.210 0.000 2.540 57 V HA 0.819 4.939 4.120 0.000 0.000 0.302 57 V C -0.808 175.459 176.094 0.288 0.000 1.035 57 V CA -0.707 61.733 62.300 0.233 0.000 0.873 57 V CB 1.493 33.388 31.823 0.120 0.000 0.992 57 V HN 0.670 nan 8.190 nan 0.000 0.428 58 K N 3.145 123.749 120.400 0.339 0.000 2.501 58 K HA 0.710 5.030 4.320 0.000 0.000 0.252 58 K C -0.827 175.864 176.600 0.151 0.000 0.934 58 K CA -0.200 56.168 56.287 0.136 0.000 0.797 58 K CB 2.257 34.648 32.500 -0.182 0.000 1.270 58 K HN 1.144 nan 8.250 nan 0.000 0.431 59 S N 4.963 120.704 115.700 0.069 0.000 2.498 59 S HA 0.585 5.055 4.470 0.000 0.000 0.317 59 S C -0.979 173.638 174.600 0.027 0.000 1.090 59 S CA -0.736 57.489 58.200 0.041 0.000 1.089 59 S CB 0.761 63.969 63.200 0.013 0.000 0.997 59 S HN 0.470 nan 8.310 nan 0.000 0.470 60 L N 3.578 124.820 121.223 0.032 0.000 2.335 60 L HA 0.716 5.056 4.340 0.000 0.000 0.268 60 L C -2.156 174.714 176.870 0.000 0.000 1.016 60 L CA -2.139 52.719 54.840 0.029 0.000 0.805 60 L CB 1.055 43.161 42.059 0.079 0.000 1.311 60 L HN 0.538 nan 8.230 nan 0.000 0.456 61 P HA 0.249 nan 4.420 nan 0.000 0.276 61 P C 0.430 177.725 177.300 -0.009 0.000 1.264 61 P CA 0.283 63.382 63.100 -0.003 0.000 0.769 61 P CB 0.823 32.527 31.700 0.007 0.000 0.840 62 G N 1.813 110.594 108.800 -0.031 0.000 2.195 62 G HA2 0.091 4.051 3.960 0.000 0.000 0.224 62 G HA3 0.091 4.051 3.960 0.000 0.000 0.224 62 G C 0.017 174.857 174.900 -0.100 0.000 0.990 62 G CA 0.010 45.085 45.100 -0.043 0.000 0.639 62 G HN 0.961 nan 8.290 nan 0.000 0.514 63 A N -0.523 122.200 122.820 -0.160 0.000 2.583 63 A HA 0.590 4.910 4.320 0.000 0.000 0.298 63 A C -1.830 175.500 177.584 -0.423 0.000 1.055 63 A CA -0.275 51.545 52.037 -0.361 0.000 0.714 63 A CB 1.095 19.758 19.000 -0.562 0.000 1.277 63 A HN 0.154 nan 8.150 nan 0.000 0.406 64 D N 0.717 120.856 120.400 -0.434 0.000 2.192 64 D HA 0.657 5.297 4.640 0.000 0.000 0.246 64 D C -1.213 174.882 176.300 -0.342 0.000 1.042 64 D CA 0.649 54.490 54.000 -0.264 0.000 0.847 64 D CB 1.172 41.895 40.800 -0.129 0.000 1.186 64 D HN 0.418 nan 8.370 nan 0.000 0.461 65 Y N 0.586 120.910 120.300 0.039 0.000 2.512 65 Y HA 0.509 5.059 4.550 -0.000 0.000 0.348 65 Y C -0.584 175.378 175.900 0.104 0.000 0.990 65 Y CA -1.285 56.864 58.100 0.081 0.000 1.033 65 Y CB 2.155 40.753 38.460 0.230 0.000 1.259 65 Y HN 0.120 nan 8.280 nan 0.000 0.461 66 L N 2.744 124.054 121.223 0.144 0.000 2.491 66 L HA 0.874 5.214 4.340 0.000 0.000 0.267 66 L C -1.264 175.458 176.870 -0.248 0.000 0.971 66 L CA -0.791 54.026 54.840 -0.039 0.000 0.857 66 L CB 0.893 42.940 42.059 -0.020 0.000 1.226 66 L HN 0.673 nan 8.230 nan 0.000 0.408 67 A N 3.004 125.496 122.820 -0.548 0.000 2.356 67 A HA 0.974 5.294 4.320 0.000 0.000 0.323 67 A C -0.672 176.746 177.584 -0.276 0.000 1.119 67 A CA -0.388 51.324 52.037 -0.543 0.000 0.790 67 A CB 1.354 19.670 19.000 -1.140 0.000 1.273 67 A HN 0.679 nan 8.150 nan 0.000 0.452 68 T N 1.017 115.507 114.554 -0.107 0.000 3.032 68 T HA 0.418 4.768 4.350 0.000 0.000 0.312 68 T C -0.670 174.009 174.700 -0.035 0.000 1.078 68 T CA -0.554 61.506 62.100 -0.067 0.000 1.028 68 T CB 1.315 70.157 68.868 -0.043 0.000 1.091 68 T HN 0.667 nan 8.240 nan 0.000 0.457 69 R N 2.946 123.413 120.500 -0.055 0.000 2.220 69 R HA 0.495 4.835 4.340 0.000 0.000 0.340 69 R C 0.520 176.788 176.300 -0.053 0.000 1.076 69 R CA -0.287 55.773 56.100 -0.066 0.000 0.920 69 R CB -0.582 29.663 30.300 -0.091 0.000 1.062 69 R HN 0.498 nan 8.270 nan 0.000 0.469 70 V N 2.698 122.587 119.914 -0.041 0.000 2.302 70 V HA 0.010 4.130 4.120 0.000 0.000 0.243 70 V C 1.036 177.105 176.094 -0.041 0.000 1.036 70 V CA 1.991 64.270 62.300 -0.034 0.000 1.020 70 V CB -0.427 31.384 31.823 -0.020 0.000 0.657 70 V HN 0.929 nan 8.190 nan 0.000 0.453 71 T N -4.453 110.073 114.554 -0.047 0.000 2.742 71 T HA 0.295 4.645 4.350 0.000 0.000 0.282 71 T C 0.348 175.008 174.700 -0.066 0.000 1.025 71 T CA -0.428 61.642 62.100 -0.050 0.000 1.020 71 T CB 1.535 70.379 68.868 -0.039 0.000 1.317 71 T HN 0.021 nan 8.240 nan 0.000 0.538 72 D N 0.896 121.257 120.400 -0.066 0.000 2.309 72 D HA -0.013 4.627 4.640 0.000 0.000 0.212 72 D C 1.626 177.880 176.300 -0.076 0.000 0.968 72 D CA 1.876 55.829 54.000 -0.079 0.000 0.882 72 D CB -0.059 40.702 40.800 -0.065 0.000 0.918 72 D HN 0.822 nan 8.370 nan 0.000 0.503 73 T N -2.990 111.526 114.554 -0.063 0.000 3.111 73 T HA 0.208 4.558 4.350 0.000 0.000 0.284 73 T C 0.294 174.957 174.700 -0.061 0.000 0.983 73 T CA -0.563 61.501 62.100 -0.059 0.000 0.900 73 T CB 0.894 69.736 68.868 -0.042 0.000 1.132 73 T HN -0.041 nan 8.240 nan 0.000 0.531 74 E N 0.995 121.158 120.200 -0.062 0.000 2.218 74 E HA 0.584 4.934 4.350 0.000 0.000 0.263 74 E C -1.742 174.823 176.600 -0.059 0.000 0.879 74 E CA -0.987 55.382 56.400 -0.052 0.000 0.762 74 E CB 1.409 31.092 29.700 -0.028 0.000 1.166 74 E HN 0.199 nan 8.360 nan 0.000 0.415 75 L N 4.441 125.620 121.223 -0.074 0.000 2.322 75 L HA 0.583 4.923 4.340 0.000 0.000 0.281 75 L C -1.043 175.915 176.870 0.145 0.000 1.014 75 L CA -0.223 54.575 54.840 -0.070 0.000 0.815 75 L CB 1.265 43.126 42.059 -0.331 0.000 1.247 75 L HN 0.586 nan 8.230 nan 0.000 0.421 76 R N 3.751 124.395 120.500 0.240 0.000 2.832 76 R HA 0.828 5.168 4.340 0.000 0.000 0.271 76 R C -1.753 174.743 176.300 0.326 0.000 0.996 76 R CA -1.057 55.220 56.100 0.294 0.000 0.977 76 R CB 2.113 32.472 30.300 0.099 0.000 1.168 76 R HN 0.555 nan 8.270 nan 0.000 0.482 77 L N 0.851 122.091 121.223 0.027 0.000 2.482 77 L HA 0.315 4.655 4.340 0.000 0.000 0.263 77 L C -1.567 175.178 176.870 -0.209 0.000 0.957 77 L CA -0.181 54.467 54.840 -0.320 0.000 0.836 77 L CB 2.374 43.753 42.059 -1.134 0.000 1.324 77 L HN 0.549 nan 8.230 nan 0.000 0.406 78 Q N 3.401 123.119 119.800 -0.137 0.000 2.333 78 Q HA 0.656 4.996 4.340 0.000 0.000 0.265 78 Q C -1.079 174.891 176.000 -0.050 0.000 0.989 78 Q CA -0.629 55.123 55.803 -0.084 0.000 0.842 78 Q CB 2.737 31.439 28.738 -0.061 0.000 1.262 78 Q HN 0.572 nan 8.270 nan 0.000 0.451 79 V N 0.641 120.507 119.914 -0.080 0.000 2.459 79 V HA 0.979 5.099 4.120 0.000 0.000 0.295 79 V C -1.143 174.849 176.094 -0.170 0.000 1.029 79 V CA -0.252 61.957 62.300 -0.153 0.000 0.874 79 V CB 1.185 32.922 31.823 -0.143 0.000 0.985 79 V HN 0.822 nan 8.190 nan 0.000 0.438 80 A N 4.126 126.813 122.820 -0.221 0.000 2.566 80 A HA 0.777 5.097 4.320 0.000 0.000 0.292 80 A C 0.098 177.579 177.584 -0.171 0.000 1.112 80 A CA -0.431 51.514 52.037 -0.154 0.000 0.707 80 A CB 1.131 20.066 19.000 -0.108 0.000 1.302 80 A HN 1.512 nan 8.150 nan 0.000 0.409 81 N N -0.509 118.123 118.700 -0.115 0.000 2.727 81 N HA -0.154 4.586 4.740 0.000 0.000 0.249 81 N C -0.204 175.238 175.510 -0.112 0.000 1.048 81 N CA 1.680 54.672 53.050 -0.097 0.000 0.714 81 N CB -1.483 36.951 38.487 -0.090 0.000 0.959 81 N HN 0.952 nan 8.380 nan 0.000 0.544 82 M N -2.067 117.466 119.600 -0.111 0.000 2.063 82 M HA 0.420 4.900 4.480 0.000 0.000 0.348 82 M C 1.046 177.312 176.300 -0.056 0.000 1.180 82 M CA -0.387 54.852 55.300 -0.102 0.000 1.059 82 M CB 1.263 33.793 32.600 -0.116 0.000 1.544 82 M HN 0.082 nan 8.290 nan 0.000 0.447 83 S N 1.498 117.171 115.700 -0.045 0.000 2.593 83 S HA 0.137 4.607 4.470 0.000 0.000 0.217 83 S C 0.324 174.917 174.600 -0.013 0.000 0.966 83 S CA -0.119 58.066 58.200 -0.026 0.000 0.914 83 S CB -0.149 63.037 63.200 -0.023 0.000 0.776 83 S HN 0.888 nan 8.310 nan 0.000 0.523 84 Q N -0.254 119.540 119.800 -0.010 0.000 2.418 84 Q HA 0.552 4.892 4.340 0.000 0.000 0.282 84 Q C -0.297 175.711 176.000 0.014 0.000 1.044 84 Q CA -0.734 55.072 55.803 0.005 0.000 0.813 84 Q CB 1.738 30.482 28.738 0.011 0.000 1.428 84 Q HN 0.357 nan 8.270 nan 0.000 0.402 85 G N 1.553 110.367 108.800 0.023 0.000 2.664 85 G HA2 0.501 4.461 3.960 0.000 0.000 0.242 85 G HA3 0.501 4.461 3.960 0.000 0.000 0.242 85 G C -0.880 174.050 174.900 0.050 0.000 1.225 85 G CA -0.044 45.077 45.100 0.035 0.000 0.849 85 G HN 0.767 nan 8.290 nan 0.000 0.581 86 R N -1.510 119.029 120.500 0.064 0.000 2.824 86 R HA 0.500 4.840 4.340 0.000 0.000 0.267 86 R C -0.915 175.440 176.300 0.091 0.000 1.035 86 R CA -0.718 55.436 56.100 0.090 0.000 0.887 86 R CB 0.494 30.858 30.300 0.108 0.000 1.262 86 R HN 0.741 nan 8.270 nan 0.000 0.487 91 Y N 1.339 121.887 120.300 0.413 0.000 2.446 91 Y HA 0.644 5.194 4.550 -0.000 0.000 0.338 91 Y C 0.130 176.282 175.900 0.420 0.000 1.055 91 Y CA -0.376 57.977 58.100 0.422 0.000 1.101 91 Y CB 1.990 40.730 38.460 0.467 0.000 1.221 91 Y HN 0.577 nan 8.280 nan 0.000 0.460 92 c N 3.007 121.819 118.600 0.353 0.000 2.341 92 c HA 0.814 5.384 4.570 0.000 0.000 0.338 92 c C 0.081 174.089 174.090 -0.136 0.000 1.257 92 c CA -0.135 56.146 56.329 -0.079 0.000 1.883 92 c CB -0.636 41.721 42.510 -0.256 0.000 2.334 92 c HN 0.921 nan 8.230 nan 0.000 0.524 93 T N 2.560 116.969 114.554 -0.242 0.000 2.916 93 T HA 0.793 5.143 4.350 0.000 0.000 0.292 93 T C -0.403 174.206 174.700 -0.152 0.000 1.055 93 T CA -0.600 61.281 62.100 -0.364 0.000 1.009 93 T CB 1.014 69.508 68.868 -0.623 0.000 1.118 93 T HN 1.266 nan 8.240 nan 0.000 0.497 94 C N 0.187 119.447 119.300 -0.066 0.000 2.797 94 C HA 0.949 5.409 4.460 0.000 0.000 0.306 94 C C -0.335 174.729 174.990 0.124 0.000 1.207 94 C CA -0.659 58.386 59.018 0.045 0.000 1.507 94 C CB 0.952 28.722 27.740 0.049 0.000 2.028 94 C HN 1.087 nan 8.230 nan 0.000 0.475 95 S N -0.068 115.737 115.700 0.175 0.000 2.588 95 S HA 0.741 5.211 4.470 0.000 0.000 0.275 95 S C 0.570 175.304 174.600 0.223 0.000 1.130 95 S CA 0.267 58.566 58.200 0.166 0.000 0.855 95 S CB 1.786 65.040 63.200 0.089 0.000 1.116 95 S HN 1.812 nan 8.310 nan 0.000 0.472 96 A N 1.552 124.473 122.820 0.169 0.000 2.123 96 A HA 0.310 4.630 4.320 0.000 0.000 0.214 96 A C 0.511 178.207 177.584 0.187 0.000 1.152 96 A CA 0.852 52.996 52.037 0.179 0.000 0.728 96 A CB -0.189 18.884 19.000 0.121 0.000 0.814 96 A HN 0.725 nan 8.150 nan 0.000 0.464 97 D N -3.503 116.872 120.400 -0.041 0.000 2.692 97 D HA 0.221 4.861 4.640 0.000 0.000 0.290 97 D C 0.576 176.246 176.300 -1.051 0.000 1.281 97 D CA -0.604 53.163 54.000 -0.388 0.000 0.804 97 D CB 0.822 41.525 40.800 -0.161 0.000 1.331 97 D HN -0.046 nan 8.370 nan 0.000 0.432 98 R N -0.043 119.620 120.500 -1.396 0.000 2.092 98 R HA 0.086 4.426 4.340 0.000 0.000 0.231 98 R C 0.106 176.017 176.300 -0.649 0.000 1.119 98 R CA 1.074 56.316 56.100 -1.429 0.000 0.970 98 R CB 0.216 29.775 30.300 -1.235 0.000 0.864 98 R HN 0.161 nan 8.270 nan 0.000 0.440 99 V N 0.888 120.554 119.914 -0.413 0.000 2.555 99 V HA 0.517 4.637 4.120 0.000 0.000 0.302 99 V C 0.202 176.183 176.094 -0.187 0.000 1.038 99 V CA -0.275 61.874 62.300 -0.252 0.000 0.887 99 V CB 1.147 32.860 31.823 -0.184 0.000 0.991 99 V HN 0.709 nan 8.190 nan 0.000 0.434 106 L N 2.559 123.524 121.223 -0.430 0.000 2.309 106 L HA 0.618 4.958 4.340 0.000 0.000 0.282 106 L C -1.029 175.543 176.870 -0.496 0.000 1.036 106 L CA -0.877 53.752 54.840 -0.353 0.000 0.806 106 L CB 0.851 42.770 42.059 -0.234 0.000 1.220 106 L HN 0.692 nan 8.230 nan 0.000 0.429 107 Y N 1.394 121.661 120.300 -0.056 0.000 2.393 107 Y HA 0.432 4.982 4.550 -0.000 0.000 0.341 107 Y C -0.189 175.652 175.900 -0.098 0.000 0.988 107 Y CA -0.503 57.617 58.100 0.033 0.000 1.078 107 Y CB 1.711 40.191 38.460 0.034 0.000 1.203 107 Y HN 0.287 nan 8.280 nan 0.000 0.453 108 F N 1.377 121.389 119.950 0.102 0.000 2.384 108 F HA 0.515 5.042 4.527 0.000 0.000 0.338 108 F C 1.131 177.023 175.800 0.154 0.000 1.103 108 F CA -0.280 57.771 58.000 0.084 0.000 1.157 108 F CB 0.945 39.927 39.000 -0.029 0.000 1.167 108 F HN 0.634 nan 8.300 nan 0.000 0.529 109 G N 1.682 110.657 108.800 0.291 0.000 2.553 109 G HA2 0.163 4.123 3.960 0.000 0.000 0.278 109 G HA3 0.163 4.123 3.960 0.000 0.000 0.278 109 G C 0.338 175.462 174.900 0.373 0.000 1.349 109 G CA -0.402 44.851 45.100 0.255 0.000 1.037 109 G HN 0.762 nan 8.290 nan 0.000 0.508 110 E N -0.705 119.647 120.200 0.253 0.000 2.442 110 E HA 0.308 4.658 4.350 0.000 0.000 0.195 110 E C 1.205 177.889 176.600 0.140 0.000 1.030 110 E CA 0.490 57.036 56.400 0.243 0.000 0.869 110 E CB 0.194 29.986 29.700 0.153 0.000 0.857 110 E HN 0.910 nan 8.360 nan 0.000 0.505 111 G N 0.748 109.543 108.800 -0.007 0.000 2.758 111 G HA2 -0.197 3.763 3.960 0.000 0.000 0.686 111 G HA3 -0.197 3.763 3.960 0.000 0.000 0.686 111 G C -0.411 174.406 174.900 -0.139 0.000 1.389 111 G CA -0.500 44.376 45.100 -0.372 0.000 0.845 111 G HN 0.073 nan 8.290 nan 0.000 0.572 112 S N 0.343 115.972 115.700 -0.120 0.000 2.594 112 S HA 0.485 4.955 4.470 0.000 0.000 0.322 112 S C 0.478 175.066 174.600 -0.021 0.000 1.085 112 S CA -0.638 57.545 58.200 -0.029 0.000 1.116 112 S CB 1.358 64.555 63.200 -0.006 0.000 0.979 112 S HN 0.713 nan 8.310 nan 0.000 0.465 113 R N 3.914 124.447 120.500 0.056 0.000 2.309 113 R HA 0.236 4.576 4.340 0.000 0.000 0.331 113 R C -0.779 175.599 176.300 0.130 0.000 1.116 113 R CA -0.186 55.970 56.100 0.093 0.000 0.970 113 R CB -0.089 30.296 30.300 0.142 0.000 1.024 113 R HN 0.579 nan 8.270 nan 0.000 0.472 114 L N 7.178 128.451 121.223 0.083 0.000 2.283 114 L HA 0.334 4.674 4.340 0.000 0.000 0.287 114 L C -0.015 176.906 176.870 0.085 0.000 1.073 114 L CA -0.304 54.584 54.840 0.080 0.000 0.822 114 L CB 0.722 42.805 42.059 0.040 0.000 1.186 114 L HN 0.505 nan 8.230 nan 0.000 0.436 115 I N 3.523 124.161 120.570 0.114 0.000 2.437 115 I HA 0.509 4.679 4.170 0.000 0.000 0.298 115 I C 0.138 176.292 176.117 0.061 0.000 0.984 115 I CA -0.647 60.702 61.300 0.082 0.000 1.214 115 I CB 2.005 40.056 38.000 0.084 0.000 1.365 115 I HN 0.262 nan 8.210 nan 0.000 0.469 116 V N 0.000 119.936 119.914 0.036 0.000 2.409 116 V HA 0.000 4.120 4.120 0.000 0.000 0.244 116 V CA 0.000 62.315 62.300 0.024 0.000 1.235 116 V CB 0.000 31.831 31.823 0.014 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556