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 2zsw_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHDSMAEPK 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 0.000 176.105 176.000 0.175 0.000 1.003 2 Q CA 0.000 55.896 55.803 0.155 0.000 1.022 2 Q CB 0.000 28.817 28.738 0.132 0.000 1.108 3 K N 2.190 122.748 120.400 0.263 0.000 2.426 3 K HA 0.446 4.768 4.320 0.003 0.000 0.254 3 K C -0.883 175.830 176.600 0.188 0.000 0.936 3 K CA -0.807 55.602 56.287 0.204 0.000 0.801 3 K CB 1.943 34.559 32.500 0.193 0.000 1.139 3 K HN 0.649 nan 8.250 nan 0.000 0.424 4 T N 1.263 115.894 114.554 0.128 0.000 2.834 4 T HA 0.183 4.536 4.350 0.003 0.000 0.298 4 T C -2.277 172.452 174.700 0.048 0.000 0.966 4 T CA -1.621 60.526 62.100 0.078 0.000 1.141 4 T CB 0.156 69.067 68.868 0.072 0.000 0.905 4 T HN 0.222 nan 8.240 nan 0.000 0.535 5 P HA 0.195 nan 4.420 nan 0.000 0.276 5 P C -0.433 176.876 177.300 0.015 0.000 1.230 5 P CA -0.465 62.642 63.100 0.012 0.000 0.776 5 P CB 0.523 32.116 31.700 -0.177 0.000 0.888 6 Q N 2.248 122.071 119.800 0.038 0.000 2.243 6 Q HA 0.481 4.823 4.340 0.003 0.000 0.252 6 Q C -0.014 175.989 176.000 0.005 0.000 0.909 6 Q CA -0.265 55.550 55.803 0.021 0.000 0.922 6 Q CB 1.177 29.927 28.738 0.022 0.000 1.215 6 Q HN 0.458 nan 8.270 nan 0.000 0.427 7 I N 1.496 122.081 120.570 0.026 0.000 2.474 7 I HA 0.308 4.480 4.170 0.003 0.000 0.294 7 I C -0.070 176.115 176.117 0.113 0.000 1.005 7 I CA -0.565 60.762 61.300 0.045 0.000 1.113 7 I CB 1.756 39.770 38.000 0.023 0.000 1.289 7 I HN 0.264 nan 8.210 nan 0.000 0.436 8 Q N 4.756 124.675 119.800 0.198 0.000 2.304 8 Q HA 0.581 4.923 4.340 0.003 0.000 0.270 8 Q C -1.540 174.681 176.000 0.367 0.000 1.035 8 Q CA -0.759 55.233 55.803 0.316 0.000 0.781 8 Q CB 3.404 32.384 28.738 0.403 0.000 1.261 8 Q HN 0.405 nan 8.270 nan 0.000 0.444 9 V N 4.000 124.115 119.914 0.336 0.000 2.409 9 V HA 0.590 4.712 4.120 0.003 0.000 0.291 9 V C -1.055 175.275 176.094 0.392 0.000 1.020 9 V CA -0.686 61.741 62.300 0.213 0.000 0.848 9 V CB 0.244 32.174 31.823 0.178 0.000 0.990 9 V HN 0.719 nan 8.190 nan 0.000 0.430 10 Y N 1.741 122.081 120.300 0.067 0.000 2.624 10 Y HA 0.783 5.335 4.550 0.003 0.000 0.334 10 Y C -0.154 175.702 175.900 -0.074 0.000 1.155 10 Y CA -1.261 56.927 58.100 0.146 0.000 1.046 10 Y CB 0.890 39.431 38.460 0.135 0.000 1.316 10 Y HN 0.531 nan 8.280 nan 0.000 0.457 11 S N 1.177 116.973 115.700 0.160 0.000 2.652 11 S HA 0.418 4.890 4.470 0.003 0.000 0.270 11 S C 0.848 175.501 174.600 0.087 0.000 1.243 11 S CA -0.473 57.738 58.200 0.019 0.000 0.999 11 S CB 2.046 65.376 63.200 0.217 0.000 0.973 11 S HN 1.010 nan 8.310 nan 0.000 0.544 12 R N 0.355 120.815 120.500 -0.067 0.000 2.093 12 R HA 0.024 4.366 4.340 0.003 0.000 0.224 12 R C 0.022 176.119 176.300 -0.338 0.000 1.101 12 R CA 0.849 56.804 56.100 -0.241 0.000 0.979 12 R CB -0.088 29.946 30.300 -0.444 0.000 0.877 12 R HN 0.778 nan 8.270 nan 0.000 0.441 13 H N -0.163 118.961 119.070 0.091 0.000 2.710 13 H HA 0.367 4.925 4.556 0.004 0.000 0.361 13 H C -2.415 172.980 175.328 0.113 0.000 1.175 13 H CA -2.891 53.203 56.048 0.077 0.000 1.206 13 H CB 1.233 31.018 29.762 0.039 0.000 1.750 13 H HN 0.010 nan 8.280 nan 0.000 0.553 14 P HA 0.008 nan 4.420 nan 0.000 0.264 14 P C -2.297 175.115 177.300 0.187 0.000 1.193 14 P CA -0.700 62.512 63.100 0.185 0.000 0.763 14 P CB -0.212 31.564 31.700 0.125 0.000 0.810 15 P HA 0.125 nan 4.420 nan 0.000 0.268 15 P C -0.603 176.776 177.300 0.132 0.000 1.205 15 P CA 0.367 63.611 63.100 0.240 0.000 0.771 15 P CB 0.953 32.921 31.700 0.447 0.000 0.858 16 E N 1.729 121.971 120.200 0.070 0.000 2.281 16 E HA 0.178 4.530 4.350 0.003 0.000 0.266 16 E C -0.714 175.893 176.600 0.011 0.000 0.893 16 E CA -0.810 55.611 56.400 0.036 0.000 0.798 16 E CB 1.014 30.722 29.700 0.015 0.000 1.245 16 E HN 0.355 nan 8.360 nan 0.000 0.410 17 N N 1.154 119.872 118.700 0.031 0.000 2.359 17 N HA -0.008 4.734 4.740 0.003 0.000 0.261 17 N C 1.099 176.608 175.510 -0.002 0.000 1.267 17 N CA 1.687 54.752 53.050 0.026 0.000 0.864 17 N CB 0.853 39.365 38.487 0.042 0.000 1.063 17 N HN 0.940 nan 8.380 nan 0.000 0.474 18 G N 0.317 109.105 108.800 -0.020 0.000 2.241 18 G HA2 -0.307 3.655 3.960 0.003 0.000 0.244 18 G HA3 -0.307 3.655 3.960 0.003 0.000 0.244 18 G C -0.162 174.707 174.900 -0.052 0.000 0.998 18 G CA 0.271 45.355 45.100 -0.027 0.000 0.621 18 G HN 0.566 nan 8.290 nan 0.000 0.519 19 K N 2.210 122.567 120.400 -0.072 0.000 2.183 19 K HA 0.634 4.956 4.320 0.003 0.000 0.274 19 K C -2.091 174.427 176.600 -0.137 0.000 1.009 19 K CA -1.128 55.110 56.287 -0.081 0.000 0.888 19 K CB 1.965 34.429 32.500 -0.060 0.000 1.078 19 K HN 0.397 nan 8.250 nan 0.000 0.459 20 P HA 0.161 nan 4.420 nan 0.000 0.269 20 P C -0.553 176.680 177.300 -0.113 0.000 1.209 20 P CA -0.053 62.967 63.100 -0.135 0.000 0.776 20 P CB 0.665 32.328 31.700 -0.061 0.000 0.876 21 N N 1.316 119.932 118.700 -0.140 0.000 3.522 21 N HA 0.506 5.248 4.740 0.003 0.000 0.328 21 N C -1.582 174.004 175.510 0.126 0.000 1.623 21 N CA -0.559 52.489 53.050 -0.004 0.000 0.812 21 N CB 1.136 39.528 38.487 -0.159 0.000 2.008 21 N HN 0.236 nan 8.380 nan 0.000 0.601 22 I N 1.457 122.149 120.570 0.204 0.000 2.607 22 I HA 0.339 4.511 4.170 0.003 0.000 0.290 22 I C -1.058 175.017 176.117 -0.071 0.000 1.129 22 I CA -0.659 60.713 61.300 0.119 0.000 1.042 22 I CB 2.409 40.408 38.000 -0.002 0.000 1.242 22 I HN 0.353 nan 8.210 nan 0.000 0.421 23 L N 7.413 128.377 121.223 -0.432 0.000 2.275 23 L HA 0.546 4.888 4.340 0.003 0.000 0.288 23 L C -0.729 175.795 176.870 -0.577 0.000 1.046 23 L CA 0.086 54.389 54.840 -0.895 0.000 0.805 23 L CB 0.678 41.731 42.059 -1.677 0.000 1.193 23 L HN 0.474 nan 8.230 nan 0.000 0.426 24 N N 3.572 121.879 118.700 -0.654 0.000 2.399 24 N HA 0.342 5.084 4.740 0.003 0.000 0.295 24 N C -1.370 173.830 175.510 -0.517 0.000 1.048 24 N CA -0.312 52.368 53.050 -0.616 0.000 0.886 24 N CB 1.853 39.686 38.487 -1.090 0.000 1.185 24 N HN 0.603 nan 8.380 nan 0.000 0.487 25 c N 3.915 122.365 118.600 -0.248 0.000 2.293 25 c HA 0.395 4.967 4.570 0.003 0.000 0.323 25 c C -0.893 173.249 174.090 0.085 0.000 1.240 25 c CA -0.678 55.596 56.329 -0.091 0.000 1.497 25 c CB -1.424 41.035 42.510 -0.086 0.000 2.171 25 c HN 0.621 nan 8.230 nan 0.000 0.465 26 Y N 5.824 126.145 120.300 0.035 0.000 2.369 26 Y HA 0.641 5.193 4.550 0.003 0.000 0.337 26 Y C -0.562 175.422 175.900 0.139 0.000 0.961 26 Y CA -0.613 57.568 58.100 0.136 0.000 1.186 26 Y CB 1.108 39.738 38.460 0.282 0.000 1.139 26 Y HN 0.494 nan 8.280 nan 0.000 0.494 27 V N 6.409 126.291 119.914 -0.054 0.000 2.409 27 V HA 0.621 4.743 4.120 0.003 0.000 0.291 27 V C -0.166 175.949 176.094 0.035 0.000 1.020 27 V CA -0.412 61.859 62.300 -0.048 0.000 0.848 27 V CB 1.508 33.282 31.823 -0.082 0.000 0.990 27 V HN 0.861 nan 8.190 nan 0.000 0.430 28 T N 0.804 115.381 114.554 0.038 0.000 2.865 28 T HA 0.561 4.913 4.350 0.003 0.000 0.294 28 T C -0.242 174.581 174.700 0.205 0.000 1.119 28 T CA -0.586 61.559 62.100 0.076 0.000 1.007 28 T CB 2.062 70.820 68.868 -0.184 0.000 1.225 28 T HN 0.534 nan 8.240 nan 0.000 0.515 29 Q N -0.769 119.100 119.800 0.115 0.000 2.465 29 Q HA -0.151 4.191 4.340 0.003 0.000 0.248 29 Q C -0.517 175.575 176.000 0.153 0.000 0.819 29 Q CA 0.897 56.761 55.803 0.100 0.000 1.219 29 Q CB -2.462 26.326 28.738 0.084 0.000 1.472 29 Q HN 0.828 nan 8.270 nan 0.000 0.630 30 F N -1.201 118.782 119.950 0.056 0.000 2.440 30 F HA 0.872 5.402 4.527 0.004 0.000 0.328 30 F C 0.108 176.049 175.800 0.235 0.000 1.070 30 F CA -0.974 57.008 58.000 -0.030 0.000 1.011 30 F CB 1.370 40.136 39.000 -0.389 0.000 1.226 30 F HN 0.028 nan 8.300 nan 0.000 0.491 31 H N 1.131 120.410 119.070 0.348 0.000 3.153 31 H HA 0.266 4.824 4.556 0.003 0.000 0.323 31 H C -3.094 172.498 175.328 0.439 0.000 1.096 31 H CA -1.392 54.883 56.048 0.379 0.000 1.385 31 H CB 2.777 32.695 29.762 0.260 0.000 2.027 31 H HN 0.493 nan 8.280 nan 0.000 0.499 32 P HA 0.090 nan 4.420 nan 0.000 0.271 32 P C -2.219 175.028 177.300 -0.087 0.000 1.244 32 P CA -1.006 62.111 63.100 0.029 0.000 0.793 32 P CB 0.692 32.407 31.700 0.024 0.000 0.984 33 P HA -0.042 nan 4.420 nan 0.000 0.236 33 P C 0.416 177.649 177.300 -0.113 0.000 1.177 33 P CA 0.976 63.563 63.100 -0.854 0.000 0.773 33 P CB -0.301 30.346 31.700 -1.755 0.000 0.878 34 H N 0.644 119.644 119.070 -0.118 0.000 2.848 34 H HA 0.476 5.034 4.556 0.003 0.000 0.317 34 H C -0.405 174.942 175.328 0.032 0.000 1.046 34 H CA 0.184 56.201 56.048 -0.051 0.000 1.470 34 H CB -0.241 29.462 29.762 -0.097 0.000 1.483 34 H HN -0.051 nan 8.280 nan 0.000 0.548 35 I N 3.666 123.924 120.570 -0.519 0.000 2.913 35 I HA 0.284 4.456 4.170 0.003 0.000 0.302 35 I C -1.335 174.493 176.117 -0.481 0.000 1.246 35 I CA -0.621 60.425 61.300 -0.422 0.000 1.010 35 I CB 1.976 39.693 38.000 -0.471 0.000 1.259 35 I HN 0.682 nan 8.210 nan 0.000 0.434 36 E N 6.643 126.643 120.200 -0.334 0.000 2.191 36 E HA 0.533 4.885 4.350 0.003 0.000 0.263 36 E C -1.383 175.113 176.600 -0.174 0.000 0.881 36 E CA -0.538 55.728 56.400 -0.223 0.000 0.757 36 E CB 2.653 32.257 29.700 -0.159 0.000 1.147 36 E HN 0.355 nan 8.360 nan 0.000 0.414 37 I N 2.847 123.330 120.570 -0.145 0.000 2.410 37 I HA 0.194 4.366 4.170 0.003 0.000 0.286 37 I C -0.304 175.753 176.117 -0.101 0.000 1.009 37 I CA -0.391 60.833 61.300 -0.127 0.000 1.111 37 I CB 1.465 39.391 38.000 -0.123 0.000 1.262 37 I HN 0.333 nan 8.210 nan 0.000 0.443 38 Q N 6.246 125.989 119.800 -0.095 0.000 2.348 38 Q HA 0.711 5.053 4.340 0.003 0.000 0.271 38 Q C -1.098 174.846 176.000 -0.094 0.000 1.067 38 Q CA -0.876 54.876 55.803 -0.085 0.000 0.839 38 Q CB 3.109 31.804 28.738 -0.072 0.000 1.354 38 Q HN 0.527 nan 8.270 nan 0.000 0.447 39 M N 2.505 122.052 119.600 -0.089 0.000 2.253 39 M HA 0.467 4.949 4.480 0.003 0.000 0.314 39 M C -1.245 175.021 176.300 -0.057 0.000 1.019 39 M CA -0.512 54.734 55.300 -0.091 0.000 0.932 39 M CB 1.394 33.924 32.600 -0.116 0.000 1.606 39 M HN 0.336 nan 8.290 nan 0.000 0.430 40 L N 2.857 124.047 121.223 -0.055 0.000 2.325 40 L HA 0.602 4.944 4.340 0.003 0.000 0.278 40 L C -0.254 176.606 176.870 -0.015 0.000 1.023 40 L CA -0.651 54.163 54.840 -0.043 0.000 0.811 40 L CB 1.746 43.759 42.059 -0.077 0.000 1.249 40 L HN 0.617 nan 8.230 nan 0.000 0.431 41 K N 3.062 123.435 120.400 -0.046 0.000 2.394 41 K HA 0.283 4.605 4.320 0.003 0.000 0.260 41 K C -0.411 176.097 176.600 -0.155 0.000 0.967 41 K CA -0.498 55.673 56.287 -0.193 0.000 0.855 41 K CB 0.700 33.105 32.500 -0.160 0.000 1.101 41 K HN 0.630 nan 8.250 nan 0.000 0.433 42 N N 3.253 121.853 118.700 -0.166 0.000 2.721 42 N HA -0.226 4.516 4.740 0.003 0.000 0.249 42 N C 0.549 176.050 175.510 -0.014 0.000 1.072 42 N CA 1.579 54.589 53.050 -0.067 0.000 0.710 42 N CB -1.238 37.201 38.487 -0.080 0.000 0.993 42 N HN 1.111 nan 8.380 nan 0.000 0.547 43 G N -3.198 105.605 108.800 0.005 0.000 2.234 43 G HA2 -0.183 3.779 3.960 0.003 0.000 0.235 43 G HA3 -0.183 3.779 3.960 0.003 0.000 0.235 43 G C 0.146 175.045 174.900 -0.002 0.000 0.997 43 G CA 1.163 46.276 45.100 0.021 0.000 0.623 43 G HN 0.998 nan 8.290 nan 0.000 0.514 44 K N 0.344 120.734 120.400 -0.017 0.000 2.138 44 K HA 0.847 5.169 4.320 0.003 0.000 0.263 44 K C 0.166 176.755 176.600 -0.019 0.000 0.965 44 K CA 0.013 56.291 56.287 -0.015 0.000 0.868 44 K CB 0.964 33.457 32.500 -0.012 0.000 1.083 44 K HN 0.967 nan 8.250 nan 0.000 0.443 45 K N 2.507 122.896 120.400 -0.018 0.000 2.436 45 K HA 0.097 4.419 4.320 0.003 0.000 0.282 45 K C -0.211 176.380 176.600 -0.015 0.000 1.044 45 K CA -0.013 56.261 56.287 -0.022 0.000 1.028 45 K CB -0.287 32.200 32.500 -0.023 0.000 0.919 45 K HN 0.572 nan 8.250 nan 0.000 0.474 46 I N 8.660 129.220 120.570 -0.016 0.000 2.505 46 I HA 0.030 4.202 4.170 0.003 0.000 0.287 46 I C -1.149 174.956 176.117 -0.019 0.000 1.104 46 I CA -1.542 59.755 61.300 -0.005 0.000 1.387 46 I CB 0.870 38.870 38.000 0.000 0.000 1.404 46 I HN 0.742 nan 8.210 nan 0.000 0.528 47 P HA -0.136 nan 4.420 nan 0.000 0.216 47 P C 0.454 177.737 177.300 -0.028 0.000 1.153 47 P CA 1.092 64.181 63.100 -0.018 0.000 0.844 47 P CB 0.294 31.988 31.700 -0.009 0.000 0.787 48 K N 1.105 121.488 120.400 -0.029 0.000 2.299 48 K HA 0.383 4.705 4.320 0.003 0.000 0.268 48 K C -1.527 175.027 176.600 -0.077 0.000 1.075 48 K CA -0.373 55.888 56.287 -0.044 0.000 0.936 48 K CB 0.614 33.096 32.500 -0.030 0.000 1.228 48 K HN -0.195 nan 8.250 nan 0.000 0.454 49 V N 4.154 124.007 119.914 -0.101 0.000 2.483 49 V HA 0.218 4.340 4.120 0.003 0.000 0.297 49 V C -0.615 175.358 176.094 -0.201 0.000 1.027 49 V CA -0.888 61.317 62.300 -0.157 0.000 0.855 49 V CB 1.726 33.471 31.823 -0.131 0.000 0.995 49 V HN 0.787 nan 8.190 nan 0.000 0.424 50 E N 4.564 124.549 120.200 -0.359 0.000 2.319 50 E HA 0.572 4.924 4.350 0.003 0.000 0.268 50 E C -0.574 175.827 176.600 -0.332 0.000 1.050 50 E CA -0.350 55.815 56.400 -0.391 0.000 0.878 50 E CB 1.007 30.371 29.700 -0.560 0.000 1.066 50 E HN 0.466 nan 8.360 nan 0.000 0.406 51 M N 1.488 121.019 119.600 -0.115 0.000 2.393 51 M HA 0.285 4.767 4.480 0.003 0.000 0.316 51 M C -0.269 176.094 176.300 0.106 0.000 1.087 51 M CA -0.912 54.395 55.300 0.011 0.000 0.937 51 M CB 1.574 34.185 32.600 0.017 0.000 1.668 51 M HN 0.556 nan 8.290 nan 0.000 0.438 52 S N 1.078 116.885 115.700 0.179 0.000 2.589 52 S HA 0.238 4.710 4.470 0.003 0.000 0.265 52 S C -0.316 174.373 174.600 0.148 0.000 1.342 52 S CA -0.487 57.821 58.200 0.180 0.000 1.005 52 S CB 0.345 63.672 63.200 0.211 0.000 0.909 52 S HN 0.601 nan 8.310 nan 0.000 0.555 53 D N 0.777 121.254 120.400 0.127 0.000 2.400 53 D HA 0.245 4.887 4.640 0.003 0.000 0.238 53 D C 0.094 176.472 176.300 0.131 0.000 1.157 53 D CA 0.212 54.278 54.000 0.110 0.000 0.889 53 D CB 0.215 41.068 40.800 0.087 0.000 1.199 53 D HN 0.642 nan 8.370 nan 0.000 0.436 54 M N 1.214 120.889 119.600 0.124 0.000 2.242 54 M HA 0.287 4.769 4.480 0.003 0.000 0.344 54 M C -0.811 175.525 176.300 0.060 0.000 1.140 54 M CA 0.541 55.925 55.300 0.139 0.000 1.160 54 M CB 0.411 33.120 32.600 0.181 0.000 1.491 54 M HN 0.333 nan 8.290 nan 0.000 0.459 55 S N 3.093 118.715 115.700 -0.129 0.000 2.651 55 S HA 0.818 5.290 4.470 0.003 0.000 0.279 55 S C -1.208 173.024 174.600 -0.614 0.000 1.148 55 S CA -0.821 57.134 58.200 -0.408 0.000 0.837 55 S CB 1.489 64.334 63.200 -0.591 0.000 1.138 55 S HN 0.685 nan 8.310 nan 0.000 0.478 56 F N -1.062 118.495 119.950 -0.655 0.000 2.764 56 F HA 0.934 5.463 4.527 0.002 0.000 0.347 56 F C -0.342 175.226 175.800 -0.388 0.000 1.151 56 F CA -0.899 56.669 58.000 -0.719 0.000 1.021 56 F CB 0.807 39.215 39.000 -0.987 0.000 1.438 56 F HN 0.450 nan 8.300 nan 0.000 0.516 57 S N -0.524 115.180 115.700 0.007 0.000 2.689 57 S HA 0.299 4.771 4.470 0.003 0.000 0.306 57 S C 0.675 175.229 174.600 -0.077 0.000 1.104 57 S CA -0.773 57.419 58.200 -0.014 0.000 0.973 57 S CB 1.971 65.208 63.200 0.062 0.000 1.121 57 S HN 0.578 nan 8.310 nan 0.000 0.523 58 K N 1.477 121.768 120.400 -0.182 0.000 2.228 58 K HA -0.150 4.173 4.320 0.003 0.000 0.205 58 K C 1.088 177.341 176.600 -0.580 0.000 1.045 58 K CA 1.888 57.971 56.287 -0.341 0.000 0.931 58 K CB -0.722 31.640 32.500 -0.230 0.000 0.727 58 K HN 0.799 nan 8.250 nan 0.000 0.458 59 D N -3.091 117.084 120.400 -0.376 0.000 2.342 59 D HA -0.039 4.603 4.640 0.003 0.000 0.221 59 D C 0.393 176.580 176.300 -0.188 0.000 1.101 59 D CA -0.159 53.628 54.000 -0.355 0.000 0.837 59 D CB -0.458 40.275 40.800 -0.112 0.000 0.938 59 D HN 0.626 nan 8.370 nan 0.000 0.508 60 W N 0.019 121.318 121.300 -0.002 0.000 0.999 60 W HA -0.296 4.365 4.660 0.001 0.000 0.229 60 W C 0.638 177.017 176.519 -0.233 0.000 0.956 60 W CA 0.419 57.659 57.345 -0.176 0.000 0.366 60 W CB -2.112 27.237 29.460 -0.185 0.000 1.957 60 W HN 0.170 nan 8.180 nan 0.000 1.176 61 S N 1.113 116.870 115.700 0.095 0.000 2.579 61 S HA 0.519 4.991 4.470 0.003 0.000 0.275 61 S C -0.375 174.066 174.600 -0.265 0.000 1.345 61 S CA -0.363 57.859 58.200 0.037 0.000 1.031 61 S CB 0.766 64.005 63.200 0.067 0.000 0.892 61 S HN 0.077 nan 8.310 nan 0.000 0.529 62 F N 1.481 121.175 119.950 -0.427 0.000 2.399 62 F HA 0.594 5.123 4.527 0.004 0.000 0.328 62 F C 0.199 175.591 175.800 -0.680 0.000 1.084 62 F CA -0.666 56.926 58.000 -0.680 0.000 1.053 62 F CB 1.166 39.559 39.000 -1.012 0.000 1.209 62 F HN 0.761 nan 8.300 nan 0.000 0.502 63 Y N 0.919 121.181 120.300 -0.063 0.000 2.581 63 Y HA 0.853 5.405 4.550 0.004 0.000 0.345 63 Y C -1.531 174.529 175.900 0.267 0.000 1.036 63 Y CA -1.664 56.502 58.100 0.109 0.000 1.042 63 Y CB 1.888 40.361 38.460 0.022 0.000 1.289 63 Y HN 0.616 nan 8.280 nan 0.000 0.471 64 I N 2.717 123.636 120.570 0.582 0.000 2.787 64 I HA 0.440 4.612 4.170 0.003 0.000 0.294 64 I C -2.328 174.038 176.117 0.414 0.000 1.365 64 I CA -1.049 60.524 61.300 0.455 0.000 1.029 64 I CB 2.183 40.396 38.000 0.355 0.000 1.313 64 I HN 0.797 nan 8.210 nan 0.000 0.431 65 L N 7.244 128.692 121.223 0.376 0.000 2.287 65 L HA 0.852 5.194 4.340 0.003 0.000 0.287 65 L C -0.556 176.453 176.870 0.231 0.000 1.022 65 L CA -0.085 54.950 54.840 0.325 0.000 0.814 65 L CB 1.252 43.455 42.059 0.240 0.000 1.217 65 L HN 0.639 nan 8.230 nan 0.000 0.420 66 A N 4.243 127.146 122.820 0.139 0.000 2.276 66 A HA 0.721 5.043 4.320 0.003 0.000 0.316 66 A C -1.127 176.465 177.584 0.014 0.000 1.229 66 A CA -0.325 51.734 52.037 0.035 0.000 0.851 66 A CB 0.080 19.058 19.000 -0.037 0.000 1.165 66 A HN 0.970 nan 8.150 nan 0.000 0.513 67 H N -0.895 118.106 119.070 -0.116 0.000 2.930 67 H HA 0.845 5.403 4.556 0.003 0.000 0.371 67 H C -0.643 174.597 175.328 -0.146 0.000 1.169 67 H CA -0.423 55.522 56.048 -0.172 0.000 1.157 67 H CB 1.862 31.530 29.762 -0.156 0.000 1.789 67 H HN 0.507 nan 8.280 nan 0.000 0.547 68 T N 0.821 115.291 114.554 -0.139 0.000 2.903 68 T HA 0.279 4.631 4.350 0.003 0.000 0.299 68 T C -0.955 173.714 174.700 -0.051 0.000 1.093 68 T CA -0.834 61.187 62.100 -0.131 0.000 1.002 68 T CB 1.516 70.288 68.868 -0.159 0.000 1.127 68 T HN 0.757 nan 8.240 nan 0.000 0.488 69 E N 2.183 122.395 120.200 0.020 0.000 2.338 69 E HA 0.517 4.869 4.350 0.003 0.000 0.272 69 E C -0.737 175.965 176.600 0.170 0.000 1.029 69 E CA -0.244 56.212 56.400 0.093 0.000 0.872 69 E CB 0.535 30.274 29.700 0.065 0.000 1.015 69 E HN 0.452 nan 8.360 nan 0.000 0.417 70 F N -0.789 119.073 119.950 -0.147 0.000 2.668 70 F HA 0.494 5.024 4.527 0.004 0.000 0.309 70 F C -1.197 174.534 175.800 -0.115 0.000 1.117 70 F CA -1.254 56.649 58.000 -0.162 0.000 0.951 70 F CB 1.186 39.947 39.000 -0.397 0.000 1.323 70 F HN 0.068 nan 8.300 nan 0.000 0.451 71 T N 4.354 118.738 114.554 -0.282 0.000 2.842 71 T HA 0.439 4.791 4.350 0.003 0.000 0.308 71 T C -2.808 171.690 174.700 -0.336 0.000 1.041 71 T CA -1.160 60.718 62.100 -0.371 0.000 0.964 71 T CB 1.019 69.814 68.868 -0.121 0.000 0.972 71 T HN 0.438 nan 8.240 nan 0.000 0.460 72 P HA 0.208 nan 4.420 nan 0.000 0.268 72 P C -0.284 177.076 177.300 0.099 0.000 1.204 72 P CA -0.080 62.958 63.100 -0.104 0.000 0.768 72 P CB 0.630 32.307 31.700 -0.037 0.000 0.842 73 T N 1.331 116.034 114.554 0.248 0.000 2.938 73 T HA 0.136 4.488 4.350 0.003 0.000 0.285 73 T C 1.263 176.071 174.700 0.180 0.000 1.028 73 T CA -0.209 61.995 62.100 0.173 0.000 1.005 73 T CB 1.462 70.426 68.868 0.160 0.000 1.157 73 T HN 0.331 nan 8.240 nan 0.000 0.550 74 E N 0.672 120.940 120.200 0.114 0.000 2.150 74 E HA -0.096 4.256 4.350 0.003 0.000 0.193 74 E C 1.819 178.476 176.600 0.095 0.000 0.985 74 E CA 1.781 58.234 56.400 0.089 0.000 0.814 74 E CB -0.061 29.672 29.700 0.055 0.000 0.752 74 E HN 0.754 nan 8.360 nan 0.000 0.466 75 T N -2.899 111.717 114.554 0.103 0.000 3.003 75 T HA 0.184 4.536 4.350 0.003 0.000 0.261 75 T C 0.125 174.880 174.700 0.093 0.000 1.003 75 T CA -0.505 61.644 62.100 0.081 0.000 0.917 75 T CB 0.083 68.981 68.868 0.049 0.000 1.084 75 T HN -0.148 nan 8.240 nan 0.000 0.522 76 D N 3.222 123.707 120.400 0.140 0.000 2.389 76 D HA 0.266 4.909 4.640 0.003 0.000 0.247 76 D C -0.303 176.067 176.300 0.118 0.000 1.128 76 D CA 0.569 54.615 54.000 0.076 0.000 0.884 76 D CB 1.414 42.271 40.800 0.095 0.000 1.194 76 D HN 0.216 nan 8.370 nan 0.000 0.441 77 T N 2.786 117.325 114.554 -0.024 0.000 2.771 77 T HA 0.387 4.739 4.350 0.003 0.000 0.281 77 T C -0.430 174.245 174.700 -0.041 0.000 0.982 77 T CA -0.477 61.697 62.100 0.123 0.000 0.978 77 T CB 0.411 69.373 68.868 0.158 0.000 0.930 77 T HN 0.127 nan 8.240 nan 0.000 0.447 78 Y N 1.014 121.496 120.300 0.302 0.000 2.468 78 Y HA 0.732 5.285 4.550 0.004 0.000 0.342 78 Y C 0.252 176.187 175.900 0.058 0.000 1.021 78 Y CA -1.011 57.164 58.100 0.125 0.000 1.079 78 Y CB 1.905 40.359 38.460 -0.009 0.000 1.226 78 Y HN 0.854 nan 8.280 nan 0.000 0.460 79 A N 0.626 123.449 122.820 0.005 0.000 2.594 79 A HA 0.714 5.036 4.320 0.003 0.000 0.291 79 A C -1.787 175.686 177.584 -0.184 0.000 1.105 79 A CA -0.757 51.128 52.037 -0.253 0.000 0.694 79 A CB 1.234 19.690 19.000 -0.907 0.000 1.291 79 A HN 0.855 nan 8.150 nan 0.000 0.410 80 c N 0.700 119.189 118.600 -0.184 0.000 2.408 80 c HA 0.878 5.450 4.570 0.003 0.000 0.321 80 c C -0.095 173.912 174.090 -0.137 0.000 1.245 80 c CA -0.445 55.803 56.329 -0.136 0.000 1.523 80 c CB 0.565 43.017 42.510 -0.097 0.000 2.178 80 c HN 0.961 nan 8.230 nan 0.000 0.488 81 R N 4.338 124.766 120.500 -0.119 0.000 2.534 81 R HA 0.824 5.166 4.340 0.003 0.000 0.301 81 R C -1.992 174.250 176.300 -0.096 0.000 0.961 81 R CA -0.399 55.640 56.100 -0.102 0.000 0.871 81 R CB 1.714 31.958 30.300 -0.093 0.000 1.170 81 R HN 0.614 nan 8.270 nan 0.000 0.446 82 V N 2.799 122.660 119.914 -0.088 0.000 2.525 82 V HA 0.348 4.470 4.120 0.003 0.000 0.299 82 V C -0.698 175.349 176.094 -0.079 0.000 1.034 82 V CA -0.870 61.364 62.300 -0.110 0.000 0.863 82 V CB 1.668 33.409 31.823 -0.137 0.000 0.999 82 V HN 0.599 nan 8.190 nan 0.000 0.423 83 K N 3.989 124.337 120.400 -0.086 0.000 2.206 83 K HA 0.641 4.963 4.320 0.003 0.000 0.264 83 K C -1.090 175.491 176.600 -0.030 0.000 0.967 83 K CA -0.587 55.669 56.287 -0.051 0.000 0.844 83 K CB 1.186 33.652 32.500 -0.057 0.000 1.099 83 K HN 0.959 nan 8.250 nan 0.000 0.441 84 H N 0.912 119.919 119.070 -0.105 0.000 3.086 84 H HA 0.206 4.764 4.556 0.003 0.000 0.353 84 H C 0.735 176.054 175.328 -0.016 0.000 1.134 84 H CA 0.559 56.551 56.048 -0.092 0.000 1.248 84 H CB 1.957 31.642 29.762 -0.129 0.000 1.878 84 H HN 0.777 nan 8.280 nan 0.000 0.527 85 D N 1.697 121.805 120.400 -0.486 0.000 2.311 85 D HA -0.174 4.468 4.640 0.003 0.000 0.212 85 D C 1.672 177.948 176.300 -0.040 0.000 0.972 85 D CA 1.732 55.605 54.000 -0.211 0.000 0.887 85 D CB -0.126 40.548 40.800 -0.210 0.000 0.915 85 D HN 0.520 nan 8.370 nan 0.000 0.497 86 S N -1.424 114.350 115.700 0.123 0.000 2.481 86 S HA 0.171 4.643 4.470 0.003 0.000 0.231 86 S C 0.863 175.549 174.600 0.143 0.000 0.996 86 S CA 0.139 58.468 58.200 0.215 0.000 0.942 86 S CB -0.265 63.160 63.200 0.375 0.000 0.768 86 S HN 0.587 nan 8.310 nan 0.000 0.520 87 M N 0.753 120.428 119.600 0.124 0.000 2.294 87 M HA 0.583 5.065 4.480 0.003 0.000 0.335 87 M C 1.153 177.481 176.300 0.046 0.000 1.079 87 M CA -0.364 54.983 55.300 0.078 0.000 0.982 87 M CB 1.943 34.588 32.600 0.075 0.000 1.651 87 M HN 0.128 nan 8.290 nan 0.000 0.437 88 A N 2.761 125.603 122.820 0.036 0.000 1.940 88 A HA -0.118 4.204 4.320 0.003 0.000 0.219 88 A C 0.598 178.193 177.584 0.019 0.000 1.176 88 A CA 1.563 53.614 52.037 0.024 0.000 0.631 88 A CB -0.354 18.660 19.000 0.023 0.000 0.814 88 A HN 0.874 nan 8.150 nan 0.000 0.446 89 E N -1.286 118.927 120.200 0.022 0.000 2.416 89 E HA 0.599 4.951 4.350 0.003 0.000 0.273 89 E C -3.145 173.464 176.600 0.015 0.000 0.935 89 E CA -2.712 53.697 56.400 0.016 0.000 0.784 89 E CB 0.741 30.451 29.700 0.017 0.000 1.301 89 E HN -0.031 nan 8.360 nan 0.000 0.454 90 P HA 0.103 nan 4.420 nan 0.000 0.272 90 P C -1.178 176.123 177.300 0.002 0.000 1.240 90 P CA -0.390 62.708 63.100 -0.002 0.000 0.791 90 P CB 0.461 32.154 31.700 -0.013 0.000 0.978 91 K N 0.583 120.977 120.400 -0.010 0.000 2.413 91 K HA 0.433 4.755 4.320 0.003 0.000 0.257 91 K C -1.054 175.534 176.600 -0.020 0.000 0.946 91 K CA -0.355 55.931 56.287 -0.002 0.000 0.823 91 K CB 0.824 33.324 32.500 -0.001 0.000 1.109 91 K HN 0.354 nan 8.250 nan 0.000 0.427 92 T N 2.521 117.073 114.554 -0.003 0.000 2.824 92 T HA 0.405 4.757 4.350 0.003 0.000 0.280 92 T C -0.836 173.854 174.700 -0.017 0.000 0.995 92 T CA -0.621 61.446 62.100 -0.054 0.000 1.009 92 T CB 1.432 70.266 68.868 -0.057 0.000 0.955 92 T HN 0.231 nan 8.240 nan 0.000 0.452 93 V N 3.613 123.475 119.914 -0.086 0.000 2.483 93 V HA 0.366 4.488 4.120 0.003 0.000 0.297 93 V C -1.078 174.983 176.094 -0.055 0.000 1.027 93 V CA -1.123 61.191 62.300 0.023 0.000 0.855 93 V CB 1.084 32.942 31.823 0.059 0.000 0.995 93 V HN 0.832 nan 8.190 nan 0.000 0.424 94 Y N 2.191 122.551 120.300 0.101 0.000 2.309 94 Y HA 0.252 4.804 4.550 0.004 0.000 0.327 94 Y C 0.231 176.261 175.900 0.216 0.000 1.172 94 Y CA -0.022 58.166 58.100 0.146 0.000 1.280 94 Y CB 0.772 39.296 38.460 0.106 0.000 1.234 94 Y HN 0.762 nan 8.280 nan 0.000 0.512 95 W N 5.279 126.681 121.300 0.169 0.000 2.322 95 W HA 0.071 4.733 4.660 0.003 0.000 0.328 95 W C -0.592 176.033 176.519 0.177 0.000 1.395 95 W CA -0.504 56.925 57.345 0.141 0.000 1.267 95 W CB 0.219 29.749 29.460 0.116 0.000 1.259 95 W HN 0.411 nan 8.180 nan 0.000 0.560 96 D N 5.626 125.901 120.400 -0.209 0.000 2.425 96 D HA 0.168 4.810 4.640 0.003 0.000 0.240 96 D C 1.227 177.097 176.300 -0.718 0.000 1.080 96 D CA -0.527 53.234 54.000 -0.398 0.000 0.836 96 D CB 1.102 41.833 40.800 -0.115 0.000 1.125 96 D HN 0.605 nan 8.370 nan 0.000 0.525 97 R N 2.386 122.287 120.500 -0.999 0.000 2.096 97 R HA -0.068 4.274 4.340 0.003 0.000 0.235 97 R C 0.595 176.774 176.300 -0.202 0.000 1.127 97 R CA 0.981 56.634 56.100 -0.745 0.000 0.968 97 R CB -0.178 29.709 30.300 -0.687 0.000 0.861 97 R HN 0.222 nan 8.270 nan 0.000 0.440 98 D N 0.288 120.587 120.400 -0.168 0.000 2.378 98 D HA -0.012 4.630 4.640 0.003 0.000 0.222 98 D C 0.760 177.048 176.300 -0.021 0.000 0.980 98 D CA 1.077 55.039 54.000 -0.063 0.000 0.907 98 D CB 0.082 40.847 40.800 -0.059 0.000 0.899 98 D HN 0.352 nan 8.370 nan 0.000 0.527 99 M N 0.000 119.591 119.600 -0.016 0.000 2.572 99 M HA 0.000 4.482 4.480 0.003 0.000 0.227 99 M CA 0.000 55.324 55.300 0.040 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411