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 3he7_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIXKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHASMAEPK TVYWDRDM 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.136 176.000 0.227 0.000 1.003 2 Q CA 0.000 55.952 55.803 0.248 0.000 1.022 2 Q CB 0.000 28.834 28.738 0.160 0.000 1.108 3 K N 1.715 122.294 120.400 0.298 0.000 2.292 3 K HA 0.491 4.811 4.320 0.000 0.000 0.257 3 K C -0.620 176.100 176.600 0.200 0.000 0.940 3 K CA -0.570 55.846 56.287 0.216 0.000 0.811 3 K CB 1.829 34.447 32.500 0.196 0.000 1.120 3 K HN 0.377 nan 8.250 nan 0.000 0.428 4 T N 4.107 118.743 114.554 0.136 0.000 2.901 4 T HA 0.138 4.488 4.350 0.000 0.000 0.301 4 T C -2.323 172.404 174.700 0.045 0.000 1.012 4 T CA -1.301 60.849 62.100 0.084 0.000 1.135 4 T CB 0.350 69.264 68.868 0.077 0.000 0.936 4 T HN 0.264 nan 8.240 nan 0.000 0.539 5 P HA 0.127 nan 4.420 nan 0.000 0.271 5 P C -0.221 177.087 177.300 0.013 0.000 1.216 5 P CA -0.355 62.729 63.100 -0.027 0.000 0.776 5 P CB 0.463 32.020 31.700 -0.238 0.000 0.881 6 Q N 2.277 122.107 119.800 0.049 0.000 2.256 6 Q HA 0.425 4.765 4.340 0.000 0.000 0.254 6 Q C -0.215 175.796 176.000 0.019 0.000 0.916 6 Q CA -0.270 55.556 55.803 0.038 0.000 0.932 6 Q CB 1.317 30.083 28.738 0.046 0.000 1.207 6 Q HN 0.448 nan 8.270 nan 0.000 0.426 7 I N 2.136 122.727 120.570 0.035 0.000 2.436 7 I HA 0.285 4.455 4.170 0.000 0.000 0.289 7 I C -0.337 175.847 176.117 0.112 0.000 1.010 7 I CA -0.439 60.890 61.300 0.049 0.000 1.098 7 I CB 1.704 39.717 38.000 0.022 0.000 1.266 7 I HN 0.320 nan 8.210 nan 0.000 0.434 8 Q N 5.281 125.191 119.800 0.183 0.000 2.274 8 Q HA 0.592 4.932 4.340 0.000 0.000 0.268 8 Q C -1.497 174.723 176.000 0.367 0.000 1.015 8 Q CA -0.703 55.268 55.803 0.279 0.000 0.775 8 Q CB 3.345 32.277 28.738 0.324 0.000 1.256 8 Q HN 0.416 nan 8.270 nan 0.000 0.442 9 V N 3.556 123.672 119.914 0.336 0.000 2.448 9 V HA 0.624 4.744 4.120 0.000 0.000 0.295 9 V C -1.123 175.226 176.094 0.426 0.000 1.025 9 V CA -0.798 61.650 62.300 0.247 0.000 0.859 9 V CB 0.442 32.378 31.823 0.189 0.000 0.988 9 V HN 0.711 nan 8.190 nan 0.000 0.431 10 Y N 1.677 122.032 120.300 0.093 0.000 2.521 10 Y HA 0.737 5.287 4.550 0.000 0.000 0.332 10 Y C -0.135 175.743 175.900 -0.037 0.000 1.121 10 Y CA -1.232 56.960 58.100 0.154 0.000 1.037 10 Y CB 0.935 39.464 38.460 0.115 0.000 1.330 10 Y HN 0.608 nan 8.280 nan 0.000 0.452 11 S N 2.755 118.530 115.700 0.126 0.000 2.603 11 S HA 0.391 4.861 4.470 0.000 0.000 0.268 11 S C 0.820 175.442 174.600 0.036 0.000 1.317 11 S CA -0.745 57.433 58.200 -0.036 0.000 1.012 11 S CB 1.770 65.075 63.200 0.176 0.000 0.926 11 S HN 0.893 nan 8.310 nan 0.000 0.539 12 R N 0.464 120.928 120.500 -0.060 0.000 2.075 12 R HA 0.061 4.401 4.340 0.000 0.000 0.226 12 R C 0.182 176.297 176.300 -0.307 0.000 1.114 12 R CA 1.056 57.037 56.100 -0.197 0.000 0.972 12 R CB -0.294 29.834 30.300 -0.287 0.000 0.869 12 R HN 0.757 nan 8.270 nan 0.000 0.437 13 H N -0.634 118.478 119.070 0.071 0.000 2.731 13 H HA 0.340 4.896 4.556 0.000 0.000 0.368 13 H C -2.266 173.122 175.328 0.100 0.000 1.168 13 H CA -2.554 53.533 56.048 0.065 0.000 1.181 13 H CB 1.267 31.049 29.762 0.033 0.000 1.743 13 H HN -0.104 nan 8.280 nan 0.000 0.547 14 P HA -0.005 nan 4.420 nan 0.000 0.260 14 P C -2.418 174.987 177.300 0.174 0.000 1.172 14 P CA -0.608 62.595 63.100 0.171 0.000 0.760 14 P CB -0.440 31.332 31.700 0.120 0.000 0.773 15 P HA 0.109 nan 4.420 nan 0.000 0.267 15 P C -0.498 176.876 177.300 0.123 0.000 1.209 15 P CA 0.583 63.823 63.100 0.233 0.000 0.763 15 P CB 0.547 32.471 31.700 0.374 0.000 0.816 16 E N 2.440 122.678 120.200 0.063 0.000 2.373 16 E HA 0.155 4.505 4.350 0.000 0.000 0.251 16 E C -0.642 175.961 176.600 0.005 0.000 0.923 16 E CA -0.753 55.664 56.400 0.029 0.000 0.798 16 E CB 0.725 30.429 29.700 0.007 0.000 1.303 16 E HN 0.382 nan 8.360 nan 0.000 0.412 17 N N 1.573 120.290 118.700 0.028 0.000 2.236 17 N HA -0.103 4.637 4.740 0.000 0.000 0.274 17 N C 1.039 176.548 175.510 -0.001 0.000 1.339 17 N CA 1.720 54.785 53.050 0.024 0.000 0.845 17 N CB 0.960 39.471 38.487 0.040 0.000 1.091 17 N HN 0.969 nan 8.380 nan 0.000 0.489 18 G N 1.788 110.577 108.800 -0.019 0.000 2.279 18 G HA2 -0.277 3.683 3.960 0.000 0.000 0.223 18 G HA3 -0.277 3.683 3.960 0.000 0.000 0.223 18 G C 0.224 175.094 174.900 -0.050 0.000 1.015 18 G CA 0.137 45.223 45.100 -0.024 0.000 0.621 18 G HN 0.623 nan 8.290 nan 0.000 0.506 19 K N 2.635 122.994 120.400 -0.068 0.000 2.227 19 K HA 0.513 4.833 4.320 0.000 0.000 0.280 19 K C -2.089 174.425 176.600 -0.143 0.000 1.041 19 K CA -1.919 54.317 56.287 -0.085 0.000 0.905 19 K CB 1.400 33.858 32.500 -0.069 0.000 1.068 19 K HN 0.117 nan 8.250 nan 0.000 0.470 20 P HA 0.027 nan 4.420 nan 0.000 0.267 20 P C -1.213 175.995 177.300 -0.153 0.000 1.200 20 P CA 0.023 63.032 63.100 -0.152 0.000 0.772 20 P CB 0.642 32.295 31.700 -0.078 0.000 0.855 21 N N 0.938 119.527 118.700 -0.185 0.000 2.972 21 N HA 0.550 5.290 4.740 0.000 0.000 0.262 21 N C -1.378 174.250 175.510 0.197 0.000 1.478 21 N CA -0.742 52.297 53.050 -0.018 0.000 0.841 21 N CB 1.366 39.769 38.487 -0.140 0.000 1.512 21 N HN 0.206 nan 8.380 nan 0.000 0.548 22 I N 1.868 122.585 120.570 0.245 0.000 2.378 22 I HA 0.372 4.542 4.170 0.000 0.000 0.291 22 I C -1.006 175.076 176.117 -0.059 0.000 0.992 22 I CA -0.812 60.567 61.300 0.132 0.000 1.154 22 I CB 1.631 39.657 38.000 0.042 0.000 1.315 22 I HN 0.358 nan 8.210 nan 0.000 0.448 23 L N 7.314 128.264 121.223 -0.456 0.000 2.295 23 L HA 0.482 4.822 4.340 0.000 0.000 0.285 23 L C -0.596 175.934 176.870 -0.567 0.000 1.035 23 L CA -0.043 54.249 54.840 -0.914 0.000 0.806 23 L CB 0.833 41.844 42.059 -1.746 0.000 1.214 23 L HN 0.474 nan 8.230 nan 0.000 0.426 24 N N 3.332 121.644 118.700 -0.646 0.000 2.400 24 N HA 0.320 5.060 4.740 0.000 0.000 0.288 24 N C -1.284 173.913 175.510 -0.523 0.000 1.024 24 N CA -0.298 52.379 53.050 -0.622 0.000 0.894 24 N CB 1.664 39.519 38.487 -1.053 0.000 1.173 24 N HN 0.581 nan 8.380 nan 0.000 0.487 25 c N 4.494 122.956 118.600 -0.231 0.000 2.294 25 c HA 0.378 4.948 4.570 0.000 0.000 0.319 25 c C -0.837 173.322 174.090 0.115 0.000 1.164 25 c CA -0.767 55.526 56.329 -0.060 0.000 1.497 25 c CB -1.668 40.802 42.510 -0.067 0.000 2.061 25 c HN 0.628 nan 8.230 nan 0.000 0.438 26 Y N 5.901 126.252 120.300 0.084 0.000 2.404 26 Y HA 0.594 5.144 4.550 0.000 0.000 0.344 26 Y C -0.323 175.674 175.900 0.162 0.000 0.970 26 Y CA -0.420 57.784 58.100 0.174 0.000 1.180 26 Y CB 0.973 39.621 38.460 0.315 0.000 1.138 26 Y HN 0.520 nan 8.280 nan 0.000 0.510 27 V N 6.582 126.459 119.914 -0.062 0.000 2.398 27 V HA 0.603 4.723 4.120 0.000 0.000 0.286 27 V C 0.082 176.153 176.094 -0.038 0.000 1.026 27 V CA -0.306 61.947 62.300 -0.079 0.000 0.868 27 V CB 1.231 32.991 31.823 -0.106 0.000 0.982 27 V HN 0.881 nan 8.190 nan 0.000 0.443 28 T N 0.786 115.359 114.554 0.031 0.000 2.804 28 T HA 0.492 4.842 4.350 0.000 0.000 0.290 28 T C -0.240 174.625 174.700 0.276 0.000 1.099 28 T CA -0.585 61.581 62.100 0.110 0.000 1.011 28 T CB 1.869 70.654 68.868 -0.139 0.000 1.291 28 T HN 0.437 nan 8.240 nan 0.000 0.523 29 Q N -0.730 119.167 119.800 0.161 0.000 2.468 29 Q HA -0.157 4.183 4.340 0.000 0.000 0.256 29 Q C -0.374 175.734 176.000 0.181 0.000 0.984 29 Q CA 0.960 56.840 55.803 0.128 0.000 1.110 29 Q CB -2.601 26.198 28.738 0.102 0.000 1.527 29 Q HN 0.806 nan 8.270 nan 0.000 0.535 30 F N -1.179 118.829 119.950 0.096 0.000 2.483 30 F HA 0.805 5.332 4.527 0.000 0.000 0.329 30 F C 0.003 175.978 175.800 0.291 0.000 1.064 30 F CA -1.377 56.637 58.000 0.023 0.000 0.986 30 F CB 1.332 40.142 39.000 -0.317 0.000 1.218 30 F HN 0.055 nan 8.300 nan 0.000 0.484 31 H N 0.649 119.914 119.070 0.326 0.000 3.137 31 H HA 0.438 4.994 4.556 0.000 0.000 0.336 31 H C -3.210 172.373 175.328 0.425 0.000 1.055 31 H CA -1.608 54.640 56.048 0.333 0.000 1.349 31 H CB 2.335 32.241 29.762 0.240 0.000 1.939 31 H HN 0.430 nan 8.280 nan 0.000 0.487 32 P HA 0.149 nan 4.420 nan 0.000 0.273 32 P C -2.315 174.970 177.300 -0.024 0.000 1.250 32 P CA -1.603 61.261 63.100 -0.393 0.000 0.793 32 P CB 0.508 32.028 31.700 -0.299 0.000 1.011 33 P HA -0.008 nan 4.420 nan 0.000 0.252 33 P C -0.244 177.061 177.300 0.007 0.000 1.265 33 P CA 0.637 63.493 63.100 -0.407 0.000 0.775 33 P CB -0.651 30.438 31.700 -1.019 0.000 1.128 34 H N 0.510 119.563 119.070 -0.029 0.000 2.911 34 H HA 0.475 5.031 4.556 0.000 0.000 0.273 34 H C -0.686 174.661 175.328 0.031 0.000 1.157 34 H CA -0.354 55.673 56.048 -0.034 0.000 1.402 34 H CB -0.344 29.354 29.762 -0.107 0.000 1.463 34 H HN -0.068 nan 8.280 nan 0.000 0.475 35 I N 4.042 124.544 120.570 -0.113 0.000 2.686 35 I HA 0.251 4.421 4.170 0.000 0.000 0.295 35 I C -1.441 174.566 176.117 -0.182 0.000 1.114 35 I CA -0.713 60.529 61.300 -0.095 0.000 1.038 35 I CB 1.995 39.809 38.000 -0.309 0.000 1.238 35 I HN 0.625 nan 8.210 nan 0.000 0.420 36 E N 7.139 127.269 120.200 -0.118 0.000 2.165 36 E HA 0.609 4.959 4.350 0.000 0.000 0.266 36 E C -1.747 174.793 176.600 -0.100 0.000 0.889 36 E CA -0.229 56.107 56.400 -0.107 0.000 0.756 36 E CB 1.146 30.807 29.700 -0.064 0.000 1.131 36 E HN 0.471 nan 8.360 nan 0.000 0.411 37 I N 3.771 124.281 120.570 -0.099 0.000 2.433 37 I HA 0.373 4.543 4.170 0.000 0.000 0.292 37 I C -0.042 176.028 176.117 -0.077 0.000 1.001 37 I CA -0.660 60.584 61.300 -0.094 0.000 1.119 37 I CB 1.791 39.735 38.000 -0.093 0.000 1.289 37 I HN 0.433 nan 8.210 nan 0.000 0.438 38 Q N 5.990 125.745 119.800 -0.074 0.000 2.394 38 Q HA 0.671 5.011 4.340 0.000 0.000 0.273 38 Q C -1.291 174.664 176.000 -0.074 0.000 1.089 38 Q CA -0.914 54.848 55.803 -0.068 0.000 0.812 38 Q CB 3.276 31.979 28.738 -0.060 0.000 1.353 38 Q HN 0.529 nan 8.270 nan 0.000 0.438 39 M N 3.085 122.645 119.600 -0.067 0.000 2.321 39 M HA 0.520 5.000 4.480 0.000 0.000 0.315 39 M C -1.244 175.037 176.300 -0.032 0.000 1.052 39 M CA -0.632 54.630 55.300 -0.062 0.000 0.936 39 M CB 1.456 34.008 32.600 -0.080 0.000 1.639 39 M HN 0.380 nan 8.290 nan 0.000 0.433 40 L N 2.837 124.046 121.223 -0.022 0.000 2.362 40 L HA 0.578 4.918 4.340 0.000 0.000 0.275 40 L C -0.305 176.555 176.870 -0.016 0.000 0.998 40 L CA -0.666 54.159 54.840 -0.026 0.000 0.820 40 L CB 2.049 44.065 42.059 -0.072 0.000 1.270 40 L HN 0.633 nan 8.230 nan 0.000 0.415 41 K N 3.901 124.262 120.400 -0.066 0.000 2.316 41 K HA 0.271 4.591 4.320 0.000 0.000 0.267 41 K C -0.436 176.057 176.600 -0.179 0.000 1.025 41 K CA -0.372 55.751 56.287 -0.274 0.000 0.896 41 K CB 0.509 32.901 32.500 -0.180 0.000 1.124 41 K HN 0.704 nan 8.250 nan 0.000 0.451 42 N N 3.196 121.790 118.700 -0.176 0.000 2.754 42 N HA -0.187 4.553 4.740 0.000 0.000 0.248 42 N C 0.421 175.927 175.510 -0.007 0.000 1.093 42 N CA 1.307 54.323 53.050 -0.057 0.000 0.699 42 N CB -1.458 36.994 38.487 -0.059 0.000 1.016 42 N HN 1.087 nan 8.380 nan 0.000 0.552 43 G N -1.147 107.655 108.800 0.004 0.000 2.153 43 G HA2 -0.352 3.608 3.960 0.000 0.000 0.252 43 G HA3 -0.352 3.608 3.960 0.000 0.000 0.252 43 G C -0.053 174.840 174.900 -0.011 0.000 0.994 43 G CA 1.004 46.109 45.100 0.010 0.000 0.698 43 G HN 0.558 nan 8.290 nan 0.000 0.521 44 K N 0.046 120.432 120.400 -0.023 0.000 2.316 44 K HA 0.430 4.750 4.320 0.000 0.000 0.251 44 K C 0.331 176.919 176.600 -0.020 0.000 0.934 44 K CA -0.975 55.301 56.287 -0.019 0.000 0.802 44 K CB 1.680 34.171 32.500 -0.014 0.000 1.171 44 K HN 0.101 nan 8.250 nan 0.000 0.426 45 K N 2.101 122.491 120.400 -0.018 0.000 2.524 45 K HA 0.035 4.355 4.320 0.000 0.000 0.279 45 K C 0.170 176.765 176.600 -0.008 0.000 0.993 45 K CA 0.508 56.784 56.287 -0.018 0.000 1.030 45 K CB 0.280 32.769 32.500 -0.019 0.000 0.891 45 K HN 0.386 nan 8.250 nan 0.000 0.488 49 V N 3.772 123.628 119.914 -0.097 0.000 2.409 49 V HA 0.357 4.477 4.120 0.000 0.000 0.291 49 V C 0.098 176.074 176.094 -0.197 0.000 1.020 49 V CA -0.825 61.384 62.300 -0.152 0.000 0.848 49 V CB 1.599 33.348 31.823 -0.124 0.000 0.990 49 V HN 0.648 nan 8.190 nan 0.000 0.430 50 E N 4.544 124.534 120.200 -0.350 0.000 2.366 50 E HA 0.483 4.833 4.350 0.000 0.000 0.266 50 E C -0.589 175.847 176.600 -0.274 0.000 1.051 50 E CA -0.305 55.881 56.400 -0.357 0.000 0.884 50 E CB 0.878 30.280 29.700 -0.497 0.000 1.006 50 E HN 0.451 nan 8.360 nan 0.000 0.417 51 M N 1.518 121.066 119.600 -0.088 0.000 2.464 51 M HA 0.254 4.734 4.480 0.000 0.000 0.308 51 M C -0.261 176.089 176.300 0.084 0.000 1.127 51 M CA -0.826 54.481 55.300 0.012 0.000 0.913 51 M CB 1.717 34.318 32.600 0.001 0.000 1.689 51 M HN 0.532 nan 8.290 nan 0.000 0.445 52 S N 0.653 116.436 115.700 0.138 0.000 2.632 52 S HA 0.357 4.827 4.470 0.000 0.000 0.267 52 S C -0.280 174.386 174.600 0.109 0.000 1.276 52 S CA -0.710 57.572 58.200 0.137 0.000 0.998 52 S CB 0.754 64.058 63.200 0.174 0.000 0.953 52 S HN 0.599 nan 8.310 nan 0.000 0.547 53 D N 1.448 121.901 120.400 0.089 0.000 2.488 53 D HA 0.040 4.680 4.640 0.000 0.000 0.238 53 D C 0.196 176.542 176.300 0.077 0.000 1.138 53 D CA 0.497 54.539 54.000 0.069 0.000 0.873 53 D CB 0.257 41.088 40.800 0.051 0.000 1.183 53 D HN 0.643 nan 8.370 nan 0.000 0.458 54 M N 1.789 121.434 119.600 0.075 0.000 2.245 54 M HA 0.071 4.551 4.480 0.000 0.000 0.344 54 M C 0.203 176.515 176.300 0.019 0.000 1.170 54 M CA 0.689 56.039 55.300 0.082 0.000 1.135 54 M CB 0.543 33.214 32.600 0.118 0.000 1.574 54 M HN 0.290 nan 8.290 nan 0.000 0.452 55 S N 3.043 118.646 115.700 -0.163 0.000 2.794 55 S HA 0.896 5.366 4.470 0.000 0.000 0.299 55 S C -1.537 172.739 174.600 -0.539 0.000 1.179 55 S CA -0.810 57.145 58.200 -0.410 0.000 0.838 55 S CB 1.217 64.043 63.200 -0.622 0.000 1.206 55 S HN 0.651 nan 8.310 nan 0.000 0.523 56 F N 0.138 119.714 119.950 -0.624 0.000 2.662 56 F HA 0.864 5.391 4.527 0.000 0.000 0.312 56 F C -0.289 175.399 175.800 -0.187 0.000 1.113 56 F CA -0.797 56.870 58.000 -0.555 0.000 0.951 56 F CB 0.978 39.496 39.000 -0.803 0.000 1.344 56 F HN 0.577 nan 8.300 nan 0.000 0.462 57 S N 0.080 115.875 115.700 0.157 0.000 2.786 57 S HA 0.477 4.947 4.470 0.000 0.000 0.307 57 S C 0.374 174.914 174.600 -0.100 0.000 1.121 57 S CA -0.812 57.438 58.200 0.083 0.000 0.975 57 S CB 1.711 65.005 63.200 0.155 0.000 1.220 57 S HN 0.734 nan 8.310 nan 0.000 0.550 58 K N 0.904 121.204 120.400 -0.168 0.000 2.211 58 K HA -0.103 4.217 4.320 0.000 0.000 0.204 58 K C 0.919 177.303 176.600 -0.359 0.000 1.047 58 K CA 1.642 57.750 56.287 -0.298 0.000 0.935 58 K CB -0.420 31.971 32.500 -0.182 0.000 0.728 58 K HN 0.742 nan 8.250 nan 0.000 0.452 59 D N -1.319 118.978 120.400 -0.172 0.000 2.319 59 D HA -0.111 4.529 4.640 0.000 0.000 0.230 59 D C -0.278 176.060 176.300 0.063 0.000 1.094 59 D CA -0.159 53.810 54.000 -0.051 0.000 0.856 59 D CB -0.460 40.349 40.800 0.014 0.000 0.915 59 D HN 0.397 nan 8.370 nan 0.000 0.517 60 W N 0.537 121.819 121.300 -0.030 0.000 2.062 60 W HA -0.278 4.382 4.660 0.000 0.000 0.257 60 W C 0.272 176.590 176.519 -0.336 0.000 1.024 60 W CA 0.557 57.782 57.345 -0.199 0.000 0.471 60 W CB -2.506 26.798 29.460 -0.260 0.000 2.039 60 W HN 0.186 nan 8.180 nan 0.000 1.321 61 S N 0.290 115.978 115.700 -0.020 0.000 2.565 61 S HA 0.628 5.098 4.470 0.000 0.000 0.274 61 S C -0.206 174.303 174.600 -0.152 0.000 1.309 61 S CA -0.729 57.437 58.200 -0.056 0.000 1.043 61 S CB 0.922 64.144 63.200 0.037 0.000 0.939 61 S HN 0.072 nan 8.310 nan 0.000 0.504 62 F N 2.000 121.831 119.950 -0.199 0.000 2.382 62 F HA 0.545 5.072 4.527 -0.000 0.000 0.331 62 F C 0.171 175.784 175.800 -0.312 0.000 1.121 62 F CA -0.312 57.439 58.000 -0.414 0.000 1.183 62 F CB 0.903 39.361 39.000 -0.903 0.000 1.207 62 F HN 0.772 nan 8.300 nan 0.000 0.555 63 Y N 1.136 121.484 120.300 0.080 0.000 2.519 63 Y HA 0.757 5.307 4.550 0.000 0.000 0.336 63 Y C -1.739 174.313 175.900 0.254 0.000 1.089 63 Y CA -1.918 56.266 58.100 0.140 0.000 1.025 63 Y CB 1.024 39.494 38.460 0.017 0.000 1.318 63 Y HN 0.613 nan 8.280 nan 0.000 0.452 64 I N 3.735 124.580 120.570 0.460 0.000 2.752 64 I HA 0.594 4.764 4.170 0.000 0.000 0.295 64 I C -2.201 174.142 176.117 0.376 0.000 1.219 64 I CA -1.282 60.244 61.300 0.377 0.000 1.030 64 I CB 2.214 40.385 38.000 0.285 0.000 1.259 64 I HN 0.830 nan 8.210 nan 0.000 0.423 65 L N 7.312 128.758 121.223 0.372 0.000 2.298 65 L HA 0.838 5.178 4.340 0.000 0.000 0.284 65 L C -0.641 176.360 176.870 0.218 0.000 1.013 65 L CA -0.006 55.042 54.840 0.348 0.000 0.824 65 L CB 1.325 43.578 42.059 0.323 0.000 1.221 65 L HN 0.655 nan 8.230 nan 0.000 0.418 66 A N 3.864 126.769 122.820 0.141 0.000 2.317 66 A HA 0.766 5.086 4.320 0.000 0.000 0.327 66 A C -1.215 176.387 177.584 0.031 0.000 1.178 66 A CA -0.333 51.732 52.037 0.047 0.000 0.817 66 A CB 0.373 19.361 19.000 -0.021 0.000 1.189 66 A HN 0.971 nan 8.150 nan 0.000 0.489 67 H N -1.057 117.954 119.070 -0.098 0.000 2.961 67 H HA 0.859 5.415 4.556 0.000 0.000 0.371 67 H C -0.686 174.565 175.328 -0.127 0.000 1.190 67 H CA -0.276 55.679 56.048 -0.154 0.000 1.138 67 H CB 1.832 31.507 29.762 -0.145 0.000 1.816 67 H HN 0.586 nan 8.280 nan 0.000 0.551 68 T N 0.552 115.029 114.554 -0.129 0.000 2.864 68 T HA 0.301 4.651 4.350 0.000 0.000 0.299 68 T C -1.257 173.430 174.700 -0.022 0.000 1.166 68 T CA -0.877 61.154 62.100 -0.114 0.000 1.007 68 T CB 1.586 70.381 68.868 -0.122 0.000 1.219 68 T HN 0.760 nan 8.240 nan 0.000 0.506 69 E N 2.035 122.258 120.200 0.039 0.000 2.229 69 E HA 0.523 4.873 4.350 0.000 0.000 0.283 69 E C -0.846 175.859 176.600 0.175 0.000 1.030 69 E CA -0.479 55.988 56.400 0.110 0.000 0.836 69 E CB 0.667 30.413 29.700 0.076 0.000 1.068 69 E HN 0.436 nan 8.360 nan 0.000 0.401 70 F N -0.225 119.632 119.950 -0.155 0.000 2.629 70 F HA 0.593 5.120 4.527 0.000 0.000 0.316 70 F C -0.794 174.915 175.800 -0.152 0.000 1.081 70 F CA -1.522 56.366 58.000 -0.187 0.000 0.954 70 F CB 1.473 40.146 39.000 -0.545 0.000 1.337 70 F HN 0.131 nan 8.300 nan 0.000 0.474 71 T N 3.300 117.664 114.554 -0.316 0.000 2.864 71 T HA 0.586 4.936 4.350 0.000 0.000 0.310 71 T C -2.937 171.569 174.700 -0.323 0.000 1.040 71 T CA -1.908 59.952 62.100 -0.400 0.000 0.977 71 T CB 0.487 69.279 68.868 -0.127 0.000 0.976 71 T HN 0.480 nan 8.240 nan 0.000 0.459 72 P HA 0.325 nan 4.420 nan 0.000 0.266 72 P C -0.575 176.786 177.300 0.101 0.000 1.195 72 P CA 0.036 63.096 63.100 -0.067 0.000 0.768 72 P CB 0.660 32.351 31.700 -0.015 0.000 0.838 73 T N 0.433 115.126 114.554 0.232 0.000 2.865 73 T HA 0.202 4.552 4.350 0.000 0.000 0.294 73 T C 0.807 175.602 174.700 0.158 0.000 1.119 73 T CA -0.645 61.549 62.100 0.156 0.000 1.007 73 T CB 1.512 70.464 68.868 0.141 0.000 1.225 73 T HN 0.391 nan 8.240 nan 0.000 0.515 74 E N -0.154 120.104 120.200 0.098 0.000 2.478 74 E HA 0.024 4.374 4.350 0.000 0.000 0.194 74 E C 1.118 177.758 176.600 0.067 0.000 1.045 74 E CA 0.633 57.077 56.400 0.074 0.000 0.868 74 E CB -0.211 29.515 29.700 0.043 0.000 0.885 74 E HN 0.693 nan 8.360 nan 0.000 0.505 75 T N -2.368 112.232 114.554 0.077 0.000 2.987 75 T HA 0.046 4.396 4.350 0.000 0.000 0.248 75 T C 0.400 175.140 174.700 0.066 0.000 0.997 75 T CA -0.402 61.731 62.100 0.056 0.000 1.013 75 T CB -0.019 68.871 68.868 0.037 0.000 1.077 75 T HN -0.148 nan 8.240 nan 0.000 0.483 76 D N 4.068 124.526 120.400 0.097 0.000 2.383 76 D HA 0.299 4.939 4.640 0.000 0.000 0.252 76 D C 0.421 176.776 176.300 0.092 0.000 1.166 76 D CA 0.401 54.435 54.000 0.056 0.000 0.879 76 D CB 1.281 42.129 40.800 0.080 0.000 1.164 76 D HN 0.516 nan 8.370 nan 0.000 0.462 77 T N 0.214 114.764 114.554 -0.006 0.000 2.882 77 T HA 0.552 4.902 4.350 0.000 0.000 0.287 77 T C -0.479 174.194 174.700 -0.045 0.000 0.992 77 T CA -0.591 61.582 62.100 0.122 0.000 1.076 77 T CB 0.654 69.631 68.868 0.182 0.000 0.961 77 T HN 0.186 nan 8.240 nan 0.000 0.490 78 Y N 0.445 120.971 120.300 0.378 0.000 2.442 78 Y HA 0.675 5.226 4.550 0.000 0.000 0.344 78 Y C 0.157 176.167 175.900 0.183 0.000 0.976 78 Y CA -0.910 57.339 58.100 0.249 0.000 1.040 78 Y CB 2.462 41.059 38.460 0.228 0.000 1.228 78 Y HN 1.191 nan 8.280 nan 0.000 0.451 79 A N 1.116 123.993 122.820 0.096 0.000 2.604 79 A HA 0.648 4.968 4.320 0.000 0.000 0.295 79 A C -1.856 175.648 177.584 -0.133 0.000 1.067 79 A CA -0.701 51.242 52.037 -0.156 0.000 0.683 79 A CB 1.086 19.607 19.000 -0.798 0.000 1.281 79 A HN 0.802 nan 8.150 nan 0.000 0.407 80 c N 1.076 119.601 118.600 -0.125 0.000 2.329 80 c HA 0.826 5.396 4.570 0.000 0.000 0.329 80 c C 0.263 174.285 174.090 -0.114 0.000 1.275 80 c CA -0.345 55.924 56.329 -0.100 0.000 1.726 80 c CB 0.240 42.713 42.510 -0.061 0.000 2.291 80 c HN 0.870 nan 8.230 nan 0.000 0.514 81 R N 4.091 124.531 120.500 -0.101 0.000 2.494 81 R HA 0.808 5.148 4.340 0.000 0.000 0.305 81 R C -1.850 174.406 176.300 -0.074 0.000 0.959 81 R CA -0.365 55.683 56.100 -0.088 0.000 0.864 81 R CB 1.496 31.746 30.300 -0.085 0.000 1.159 81 R HN 0.600 nan 8.270 nan 0.000 0.446 82 V N 4.334 124.209 119.914 -0.065 0.000 2.638 82 V HA 0.382 4.502 4.120 0.000 0.000 0.306 82 V C -0.689 175.380 176.094 -0.041 0.000 1.052 82 V CA -0.867 61.388 62.300 -0.074 0.000 0.885 82 V CB 2.078 33.837 31.823 -0.107 0.000 0.999 82 V HN 0.725 nan 8.190 nan 0.000 0.424 83 K N 3.570 123.953 120.400 -0.029 0.000 2.206 83 K HA 0.618 4.938 4.320 0.000 0.000 0.264 83 K C -1.107 175.540 176.600 0.078 0.000 0.967 83 K CA -0.660 55.636 56.287 0.016 0.000 0.844 83 K CB 1.126 33.633 32.500 0.011 0.000 1.099 83 K HN 0.831 nan 8.250 nan 0.000 0.441 84 H N 0.882 119.935 119.070 -0.030 0.000 3.046 84 H HA 0.190 4.746 4.556 0.000 0.000 0.363 84 H C -0.024 175.309 175.328 0.008 0.000 1.203 84 H CA -0.069 55.972 56.048 -0.011 0.000 1.169 84 H CB 2.211 31.947 29.762 -0.043 0.000 1.851 84 H HN 0.699 nan 8.280 nan 0.000 0.546 85 A N 2.232 124.775 122.820 -0.462 0.000 2.024 85 A HA -0.188 4.132 4.320 0.000 0.000 0.220 85 A C 2.112 179.659 177.584 -0.062 0.000 1.164 85 A CA 2.131 54.015 52.037 -0.255 0.000 0.643 85 A CB -0.654 18.152 19.000 -0.323 0.000 0.806 85 A HN 0.677 nan 8.150 nan 0.000 0.451 86 S N -1.242 114.523 115.700 0.108 0.000 2.481 86 S HA 0.147 4.617 4.470 0.000 0.000 0.231 86 S C 0.729 175.400 174.600 0.118 0.000 0.996 86 S CA 0.513 58.824 58.200 0.185 0.000 0.942 86 S CB -0.345 63.054 63.200 0.332 0.000 0.768 86 S HN 0.492 nan 8.310 nan 0.000 0.520 87 M N 0.431 120.092 119.600 0.102 0.000 2.383 87 M HA 0.611 5.091 4.480 0.000 0.000 0.325 87 M C 0.988 177.310 176.300 0.036 0.000 1.092 87 M CA -0.364 54.975 55.300 0.066 0.000 0.961 87 M CB 2.076 34.717 32.600 0.069 0.000 1.672 87 M HN 0.111 nan 8.290 nan 0.000 0.438 88 A N 1.565 124.401 122.820 0.027 0.000 1.897 88 A HA 0.052 4.372 4.320 0.000 0.000 0.215 88 A C 0.591 178.182 177.584 0.013 0.000 1.181 88 A CA 1.201 53.246 52.037 0.015 0.000 0.620 88 A CB 0.126 19.134 19.000 0.014 0.000 0.821 88 A HN 0.758 nan 8.150 nan 0.000 0.443 89 E N -0.165 120.046 120.200 0.018 0.000 2.256 89 E HA 0.463 4.813 4.350 0.000 0.000 0.267 89 E C -2.889 173.721 176.600 0.017 0.000 0.892 89 E CA -2.508 53.901 56.400 0.015 0.000 0.775 89 E CB 0.719 30.429 29.700 0.016 0.000 1.207 89 E HN 0.051 nan 8.360 nan 0.000 0.420 90 P HA 0.088 nan 4.420 nan 0.000 0.268 90 P C -0.375 176.926 177.300 0.002 0.000 1.204 90 P CA -0.005 63.098 63.100 0.004 0.000 0.768 90 P CB 0.629 32.325 31.700 -0.007 0.000 0.842 91 K N 1.835 122.234 120.400 -0.001 0.000 2.205 91 K HA 0.346 4.666 4.320 0.000 0.000 0.279 91 K C -0.618 175.970 176.600 -0.021 0.000 1.027 91 K CA -0.262 56.025 56.287 0.000 0.000 0.932 91 K CB 0.447 32.951 32.500 0.007 0.000 1.032 91 K HN 0.388 nan 8.250 nan 0.000 0.466 92 T N 2.665 117.208 114.554 -0.018 0.000 2.779 92 T HA 0.342 4.692 4.350 0.000 0.000 0.280 92 T C -0.899 173.780 174.700 -0.036 0.000 0.987 92 T CA -0.678 61.376 62.100 -0.077 0.000 0.966 92 T CB 1.440 70.238 68.868 -0.117 0.000 0.933 92 T HN 0.239 nan 8.240 nan 0.000 0.442 93 V N 4.101 123.977 119.914 -0.064 0.000 2.443 93 V HA 0.349 4.469 4.120 0.000 0.000 0.293 93 V C -0.996 175.114 176.094 0.027 0.000 1.021 93 V CA -1.027 61.297 62.300 0.041 0.000 0.848 93 V CB 0.768 32.633 31.823 0.070 0.000 0.998 93 V HN 0.815 nan 8.190 nan 0.000 0.424 94 Y N 2.428 122.793 120.300 0.108 0.000 2.336 94 Y HA 0.227 4.777 4.550 0.000 0.000 0.331 94 Y C 0.230 176.264 175.900 0.223 0.000 1.211 94 Y CA 0.036 58.229 58.100 0.155 0.000 1.346 94 Y CB 0.664 39.195 38.460 0.118 0.000 1.271 94 Y HN 0.746 nan 8.280 nan 0.000 0.538 95 W N 4.993 126.430 121.300 0.229 0.000 2.308 95 W HA 0.142 4.802 4.660 0.000 0.000 0.324 95 W C -0.646 175.985 176.519 0.187 0.000 1.387 95 W CA -0.643 56.803 57.345 0.168 0.000 1.250 95 W CB 0.249 29.791 29.460 0.136 0.000 1.257 95 W HN 0.396 nan 8.180 nan 0.000 0.554 96 D N 6.280 126.558 120.400 -0.202 0.000 2.446 96 D HA 0.120 4.760 4.640 0.000 0.000 0.251 96 D C 1.524 177.489 176.300 -0.557 0.000 1.137 96 D CA -0.487 53.294 54.000 -0.366 0.000 0.890 96 D CB 0.795 41.530 40.800 -0.110 0.000 1.071 96 D HN 0.651 nan 8.370 nan 0.000 0.528 97 R N 2.389 122.291 120.500 -0.996 0.000 2.139 97 R HA -0.143 4.197 4.340 0.000 0.000 0.243 97 R C 0.061 176.237 176.300 -0.207 0.000 1.145 97 R CA 1.154 56.870 56.100 -0.641 0.000 0.976 97 R CB -0.132 29.754 30.300 -0.690 0.000 0.866 97 R HN 0.220 nan 8.270 nan 0.000 0.449 98 D N 0.063 120.349 120.400 -0.189 0.000 2.347 98 D HA 0.043 4.683 4.640 0.000 0.000 0.213 98 D C 0.911 177.183 176.300 -0.046 0.000 0.985 98 D CA 0.572 54.520 54.000 -0.086 0.000 0.879 98 D CB 0.122 40.874 40.800 -0.080 0.000 0.919 98 D HN 0.205 nan 8.370 nan 0.000 0.526 99 M N 0.000 119.571 119.600 -0.049 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 99 M CB 0.000 32.606 32.600 0.010 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411