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 3o9w_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHASMAEPK TVYWDRD 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 0.000 176.116 176.000 0.193 0.000 1.003 2 Q CA 0.000 55.942 55.803 0.232 0.000 1.022 2 Q CB 0.000 28.839 28.738 0.168 0.000 1.108 3 K N 1.175 121.739 120.400 0.273 0.000 2.427 3 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 3 K C -1.023 175.708 176.600 0.218 0.000 0.931 3 K CA -0.644 55.766 56.287 0.205 0.000 0.793 3 K CB 2.312 34.913 32.500 0.167 0.000 1.211 3 K HN 0.437 nan 8.250 nan 0.000 0.426 4 T N 3.123 117.763 114.554 0.143 0.000 2.761 4 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 4 T C -2.322 172.417 174.700 0.066 0.000 0.934 4 T CA -1.756 60.405 62.100 0.102 0.000 1.091 4 T CB 0.298 69.214 68.868 0.080 0.000 0.896 4 T HN 0.164 nan 8.240 nan 0.000 0.515 5 P HA 0.102 nan 4.420 nan 0.000 0.266 5 P C -0.538 176.777 177.300 0.026 0.000 1.193 5 P CA -0.096 63.012 63.100 0.013 0.000 0.770 5 P CB 0.373 31.964 31.700 -0.181 0.000 0.836 6 Q N 1.899 121.728 119.800 0.048 0.000 2.282 6 Q HA 0.524 4.864 4.340 -0.000 0.000 0.260 6 Q C -0.294 175.718 176.000 0.019 0.000 0.964 6 Q CA -0.373 55.448 55.803 0.030 0.000 0.880 6 Q CB 1.769 30.524 28.738 0.029 0.000 1.286 6 Q HN 0.427 nan 8.270 nan 0.000 0.445 7 I N 2.042 122.633 120.570 0.034 0.000 2.447 7 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 7 I C -0.425 175.760 176.117 0.114 0.000 1.023 7 I CA -0.504 60.828 61.300 0.052 0.000 1.083 7 I CB 1.775 39.788 38.000 0.021 0.000 1.245 7 I HN 0.308 nan 8.210 nan 0.000 0.434 8 Q N 5.059 124.976 119.800 0.196 0.000 2.337 8 Q HA 0.683 5.023 4.340 -0.000 0.000 0.270 8 Q C -1.356 174.874 176.000 0.383 0.000 1.043 8 Q CA -0.768 55.210 55.803 0.292 0.000 0.794 8 Q CB 3.500 32.429 28.738 0.319 0.000 1.281 8 Q HN 0.412 nan 8.270 nan 0.000 0.446 9 V N 3.335 123.463 119.914 0.356 0.000 2.540 9 V HA 0.690 4.810 4.120 -0.000 0.000 0.302 9 V C -1.177 175.161 176.094 0.407 0.000 1.035 9 V CA -0.805 61.638 62.300 0.237 0.000 0.873 9 V CB 0.720 32.660 31.823 0.195 0.000 0.992 9 V HN 0.762 nan 8.190 nan 0.000 0.428 10 Y N 1.188 121.528 120.300 0.066 0.000 2.573 10 Y HA 0.680 5.230 4.550 0.001 0.000 0.328 10 Y C -0.348 175.497 175.900 -0.092 0.000 1.170 10 Y CA -1.259 56.898 58.100 0.094 0.000 1.078 10 Y CB 0.568 39.080 38.460 0.088 0.000 1.341 10 Y HN 0.558 nan 8.280 nan 0.000 0.459 11 S N 1.395 117.136 115.700 0.067 0.000 2.610 11 S HA 0.406 4.876 4.470 -0.000 0.000 0.273 11 S C 0.832 175.446 174.600 0.025 0.000 1.274 11 S CA -0.591 57.585 58.200 -0.041 0.000 1.023 11 S CB 2.079 65.364 63.200 0.142 0.000 0.962 11 S HN 0.916 nan 8.310 nan 0.000 0.523 12 R N 0.943 121.384 120.500 -0.099 0.000 2.090 12 R HA 0.026 4.366 4.340 -0.000 0.000 0.228 12 R C 0.273 176.330 176.300 -0.405 0.000 1.110 12 R CA 1.442 57.372 56.100 -0.282 0.000 0.973 12 R CB -0.242 29.787 30.300 -0.452 0.000 0.869 12 R HN 0.832 nan 8.270 nan 0.000 0.440 13 H N -0.505 118.605 119.070 0.066 0.000 2.771 13 H HA 0.360 4.916 4.556 -0.000 0.000 0.367 13 H C -2.354 173.025 175.328 0.085 0.000 1.172 13 H CA -2.634 53.448 56.048 0.056 0.000 1.186 13 H CB 1.150 30.927 29.762 0.024 0.000 1.790 13 H HN 0.003 nan 8.280 nan 0.000 0.556 14 P HA -0.003 nan 4.420 nan 0.000 0.261 14 P C -2.421 174.975 177.300 0.160 0.000 1.183 14 P CA -0.706 62.491 63.100 0.162 0.000 0.761 14 P CB -0.380 31.388 31.700 0.113 0.000 0.785 15 P HA 0.207 nan 4.420 nan 0.000 0.271 15 P C -0.317 177.056 177.300 0.121 0.000 1.216 15 P CA 0.372 63.596 63.100 0.208 0.000 0.771 15 P CB 1.255 33.212 31.700 0.429 0.000 0.864 16 E N 1.934 122.167 120.200 0.055 0.000 2.290 16 E HA 0.194 4.544 4.350 -0.000 0.000 0.274 16 E C -0.747 175.858 176.600 0.009 0.000 0.889 16 E CA -0.910 55.510 56.400 0.034 0.000 0.760 16 E CB 1.418 31.125 29.700 0.010 0.000 1.206 16 E HN 0.348 nan 8.360 nan 0.000 0.419 17 N N 0.686 119.404 118.700 0.031 0.000 2.411 17 N HA 0.092 4.832 4.740 -0.000 0.000 0.261 17 N C 0.972 176.479 175.510 -0.005 0.000 1.248 17 N CA 1.586 54.651 53.050 0.025 0.000 0.885 17 N CB 0.583 39.095 38.487 0.042 0.000 1.062 17 N HN 0.890 nan 8.380 nan 0.000 0.471 18 G N -0.859 107.926 108.800 -0.026 0.000 2.175 18 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.244 18 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.244 18 G C 0.161 175.023 174.900 -0.064 0.000 0.982 18 G CA 0.510 45.589 45.100 -0.035 0.000 0.641 18 G HN 0.875 nan 8.290 nan 0.000 0.527 19 K N 1.104 121.445 120.400 -0.099 0.000 2.339 19 K HA 0.799 5.119 4.320 -0.000 0.000 0.264 19 K C -2.103 174.383 176.600 -0.191 0.000 0.986 19 K CA -1.474 54.743 56.287 -0.117 0.000 0.866 19 K CB 0.857 33.301 32.500 -0.093 0.000 1.103 19 K HN 0.142 nan 8.250 nan 0.000 0.441 20 P HA -0.015 nan 4.420 nan 0.000 0.263 20 P C -0.685 176.516 177.300 -0.166 0.000 1.168 20 P CA 0.241 63.243 63.100 -0.164 0.000 0.759 20 P CB 0.514 32.164 31.700 -0.084 0.000 0.782 21 N N 2.048 120.637 118.700 -0.185 0.000 3.039 21 N HA 0.471 5.211 4.740 -0.000 0.000 0.257 21 N C -1.683 173.954 175.510 0.211 0.000 1.497 21 N CA -0.615 52.434 53.050 -0.002 0.000 0.861 21 N CB 1.023 39.399 38.487 -0.185 0.000 1.479 21 N HN 0.003 nan 8.380 nan 0.000 0.547 22 I N 1.340 122.076 120.570 0.276 0.000 2.433 22 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 22 I C -0.584 175.491 176.117 -0.070 0.000 1.001 22 I CA -0.611 60.782 61.300 0.154 0.000 1.119 22 I CB 1.666 39.682 38.000 0.028 0.000 1.289 22 I HN 0.380 nan 8.210 nan 0.000 0.438 23 L N 7.613 128.559 121.223 -0.461 0.000 2.272 23 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 23 L C -0.680 175.849 176.870 -0.568 0.000 1.032 23 L CA -0.001 54.276 54.840 -0.939 0.000 0.810 23 L CB 0.426 41.432 42.059 -1.755 0.000 1.205 23 L HN 0.497 nan 8.230 nan 0.000 0.422 24 N N 3.684 122.007 118.700 -0.628 0.000 2.443 24 N HA 0.345 5.085 4.740 -0.000 0.000 0.295 24 N C -1.236 173.956 175.510 -0.530 0.000 1.076 24 N CA -0.328 52.362 53.050 -0.600 0.000 0.919 24 N CB 1.850 39.739 38.487 -0.996 0.000 1.176 24 N HN 0.593 nan 8.380 nan 0.000 0.487 25 c N 3.880 122.338 118.600 -0.237 0.000 2.356 25 c HA 0.367 4.937 4.570 -0.000 0.000 0.324 25 c C -0.963 173.205 174.090 0.131 0.000 1.167 25 c CA -0.760 55.534 56.329 -0.059 0.000 1.420 25 c CB -1.426 41.052 42.510 -0.054 0.000 2.036 25 c HN 0.635 nan 8.230 nan 0.000 0.435 26 Y N 5.742 126.096 120.300 0.090 0.000 2.367 26 Y HA 0.629 5.179 4.550 -0.001 0.000 0.342 26 Y C -0.445 175.561 175.900 0.177 0.000 0.979 26 Y CA -0.567 57.644 58.100 0.185 0.000 1.161 26 Y CB 1.210 39.853 38.460 0.305 0.000 1.155 26 Y HN 0.524 nan 8.280 nan 0.000 0.503 27 V N 6.522 126.447 119.914 0.019 0.000 2.378 27 V HA 0.521 4.641 4.120 -0.000 0.000 0.288 27 V C -0.109 176.033 176.094 0.080 0.000 1.016 27 V CA -0.548 61.747 62.300 -0.008 0.000 0.840 27 V CB 1.165 32.969 31.823 -0.031 0.000 0.994 27 V HN 0.858 nan 8.190 nan 0.000 0.431 28 T N 1.036 115.599 114.554 0.014 0.000 2.907 28 T HA 0.667 5.017 4.350 -0.000 0.000 0.290 28 T C -0.079 174.742 174.700 0.201 0.000 1.066 28 T CA -0.611 61.510 62.100 0.035 0.000 1.012 28 T CB 1.917 70.632 68.868 -0.254 0.000 1.184 28 T HN 0.504 nan 8.240 nan 0.000 0.522 29 Q N -0.671 119.158 119.800 0.047 0.000 2.504 29 Q HA -0.120 4.220 4.340 -0.000 0.000 0.269 29 Q C -0.818 175.247 176.000 0.108 0.000 0.970 29 Q CA 0.856 56.685 55.803 0.045 0.000 1.064 29 Q CB -2.425 26.345 28.738 0.054 0.000 1.355 29 Q HN 0.754 nan 8.270 nan 0.000 0.557 30 F N -1.532 118.473 119.950 0.092 0.000 2.538 30 F HA 0.858 5.384 4.527 -0.001 0.000 0.325 30 F C -0.131 175.859 175.800 0.316 0.000 1.066 30 F CA -1.074 56.951 58.000 0.042 0.000 0.946 30 F CB 1.468 40.278 39.000 -0.317 0.000 1.199 30 F HN 0.113 nan 8.300 nan 0.000 0.473 31 H N 1.456 120.770 119.070 0.407 0.000 3.038 31 H HA 0.480 5.036 4.556 -0.000 0.000 0.362 31 H C -3.081 172.496 175.328 0.415 0.000 1.167 31 H CA -1.975 54.317 56.048 0.407 0.000 1.197 31 H CB 2.793 32.715 29.762 0.266 0.000 1.840 31 H HN 0.494 nan 8.280 nan 0.000 0.540 32 P HA 0.054 nan 4.420 nan 0.000 0.271 32 P C -2.232 175.006 177.300 -0.102 0.000 1.244 32 P CA -1.193 61.591 63.100 -0.527 0.000 0.793 32 P CB 0.504 32.014 31.700 -0.316 0.000 0.984 33 P HA -0.083 nan 4.420 nan 0.000 0.233 33 P C 0.467 177.746 177.300 -0.035 0.000 1.167 33 P CA 1.040 63.807 63.100 -0.554 0.000 0.770 33 P CB -0.320 30.564 31.700 -1.361 0.000 0.837 34 H N 1.184 120.191 119.070 -0.106 0.000 2.975 34 H HA 0.415 4.971 4.556 0.000 0.000 0.303 34 H C -0.468 174.869 175.328 0.015 0.000 1.023 34 H CA -0.054 55.958 56.048 -0.061 0.000 1.473 34 H CB -0.591 29.113 29.762 -0.097 0.000 1.498 34 H HN -0.011 nan 8.280 nan 0.000 0.549 35 I N 3.812 124.276 120.570 -0.177 0.000 2.918 35 I HA 0.259 4.429 4.170 -0.000 0.000 0.301 35 I C -1.346 174.651 176.117 -0.200 0.000 1.312 35 I CA -0.782 60.372 61.300 -0.244 0.000 1.007 35 I CB 1.969 39.761 38.000 -0.347 0.000 1.281 35 I HN 0.727 nan 8.210 nan 0.000 0.440 36 E N 7.137 127.218 120.200 -0.200 0.000 2.191 36 E HA 0.575 4.925 4.350 -0.000 0.000 0.263 36 E C -1.759 174.769 176.600 -0.120 0.000 0.881 36 E CA -0.559 55.771 56.400 -0.116 0.000 0.757 36 E CB 1.511 31.160 29.700 -0.085 0.000 1.147 36 E HN 0.483 nan 8.360 nan 0.000 0.414 37 I N 4.288 124.800 120.570 -0.097 0.000 2.433 37 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 37 I C -0.464 175.611 176.117 -0.070 0.000 1.001 37 I CA -0.702 60.542 61.300 -0.093 0.000 1.119 37 I CB 1.804 39.750 38.000 -0.090 0.000 1.289 37 I HN 0.526 nan 8.210 nan 0.000 0.438 38 Q N 5.978 125.736 119.800 -0.071 0.000 2.389 38 Q HA 0.718 5.058 4.340 -0.000 0.000 0.277 38 Q C -1.535 174.425 176.000 -0.067 0.000 1.082 38 Q CA -1.061 54.705 55.803 -0.062 0.000 0.810 38 Q CB 3.042 31.749 28.738 -0.053 0.000 1.374 38 Q HN 0.532 nan 8.270 nan 0.000 0.422 39 M N 2.677 122.241 119.600 -0.059 0.000 2.268 39 M HA 0.495 4.975 4.480 -0.000 0.000 0.344 39 M C -1.107 175.174 176.300 -0.031 0.000 1.106 39 M CA -0.611 54.656 55.300 -0.055 0.000 1.010 39 M CB 1.615 34.176 32.600 -0.066 0.000 1.649 39 M HN 0.495 nan 8.290 nan 0.000 0.443 40 L N 2.971 124.177 121.223 -0.029 0.000 2.341 40 L HA 0.540 4.880 4.340 -0.000 0.000 0.278 40 L C -0.250 176.594 176.870 -0.043 0.000 1.005 40 L CA -0.679 54.139 54.840 -0.038 0.000 0.818 40 L CB 1.830 43.844 42.059 -0.074 0.000 1.259 40 L HN 0.629 nan 8.230 nan 0.000 0.418 41 K N 4.164 124.514 120.400 -0.084 0.000 2.334 41 K HA 0.238 4.558 4.320 -0.000 0.000 0.265 41 K C -0.463 176.028 176.600 -0.182 0.000 1.039 41 K CA -0.386 55.748 56.287 -0.255 0.000 0.920 41 K CB 0.389 32.793 32.500 -0.159 0.000 1.160 41 K HN 0.638 nan 8.250 nan 0.000 0.451 42 N N 3.077 121.665 118.700 -0.187 0.000 2.758 42 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 42 N C 0.371 175.875 175.510 -0.011 0.000 1.076 42 N CA 1.317 54.328 53.050 -0.064 0.000 0.696 42 N CB -1.525 36.924 38.487 -0.064 0.000 0.979 42 N HN 1.066 nan 8.380 nan 0.000 0.550 43 G N -1.120 107.680 108.800 -0.000 0.000 2.160 43 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.251 43 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.251 43 G C -0.075 174.816 174.900 -0.013 0.000 1.008 43 G CA 0.982 46.085 45.100 0.006 0.000 0.724 43 G HN 0.566 nan 8.290 nan 0.000 0.514 44 K N 0.034 120.418 120.400 -0.026 0.000 2.324 44 K HA 0.406 4.726 4.320 -0.000 0.000 0.253 44 K C 0.312 176.898 176.600 -0.023 0.000 0.932 44 K CA -0.922 55.352 56.287 -0.021 0.000 0.799 44 K CB 1.604 34.094 32.500 -0.017 0.000 1.154 44 K HN 0.122 nan 8.250 nan 0.000 0.425 45 K N 2.469 122.858 120.400 -0.020 0.000 2.491 45 K HA 0.009 4.329 4.320 -0.000 0.000 0.279 45 K C -0.074 176.520 176.600 -0.010 0.000 1.026 45 K CA 0.412 56.687 56.287 -0.019 0.000 1.070 45 K CB 0.176 32.664 32.500 -0.019 0.000 0.887 45 K HN 0.395 nan 8.250 nan 0.000 0.481 46 I N 5.905 126.472 120.570 -0.006 0.000 2.428 46 I HA 0.054 4.224 4.170 -0.000 0.000 0.289 46 I C -1.276 174.838 176.117 -0.004 0.000 1.019 46 I CA -1.781 59.524 61.300 0.008 0.000 1.351 46 I CB 1.184 39.200 38.000 0.027 0.000 1.412 46 I HN 0.570 nan 8.210 nan 0.000 0.513 47 P HA -0.061 nan 4.420 nan 0.000 0.215 47 P C 0.447 177.738 177.300 -0.015 0.000 1.160 47 P CA 0.728 63.824 63.100 -0.007 0.000 0.869 47 P CB 0.165 31.864 31.700 -0.000 0.000 0.782 48 K N 0.972 121.367 120.400 -0.008 0.000 2.715 48 K HA 0.214 4.534 4.320 -0.000 0.000 0.248 48 K C -0.949 175.622 176.600 -0.048 0.000 1.276 48 K CA -0.093 56.183 56.287 -0.019 0.000 1.209 48 K CB -1.154 31.346 32.500 0.001 0.000 1.509 48 K HN -0.139 nan 8.250 nan 0.000 0.261 49 V N 2.724 122.595 119.914 -0.072 0.000 2.435 49 V HA 0.283 4.403 4.120 -0.000 0.000 0.290 49 V C -0.091 175.895 176.094 -0.179 0.000 1.030 49 V CA -0.773 61.450 62.300 -0.128 0.000 0.881 49 V CB 1.502 33.265 31.823 -0.100 0.000 0.983 49 V HN 0.444 nan 8.190 nan 0.000 0.445 50 E N 5.198 125.190 120.200 -0.345 0.000 2.195 50 E HA 0.589 4.939 4.350 -0.000 0.000 0.271 50 E C -1.226 175.154 176.600 -0.367 0.000 0.923 50 E CA -0.924 55.250 56.400 -0.376 0.000 0.790 50 E CB 2.300 31.713 29.700 -0.479 0.000 1.155 50 E HN 0.420 nan 8.360 nan 0.000 0.402 51 M N 1.631 121.148 119.600 -0.140 0.000 2.294 51 M HA 0.240 4.720 4.480 -0.000 0.000 0.335 51 M C 0.279 176.614 176.300 0.058 0.000 1.079 51 M CA -0.843 54.441 55.300 -0.026 0.000 0.982 51 M CB 1.194 33.792 32.600 -0.002 0.000 1.651 51 M HN 0.519 nan 8.290 nan 0.000 0.437 52 S N 1.323 117.102 115.700 0.131 0.000 2.600 52 S HA 0.241 4.711 4.470 -0.000 0.000 0.265 52 S C -0.152 174.507 174.600 0.100 0.000 1.325 52 S CA -0.666 57.617 58.200 0.138 0.000 1.002 52 S CB 0.591 63.898 63.200 0.179 0.000 0.921 52 S HN 0.614 nan 8.310 nan 0.000 0.554 53 D N 1.141 121.587 120.400 0.076 0.000 2.443 53 D HA 0.052 4.692 4.640 -0.000 0.000 0.239 53 D C 0.246 176.573 176.300 0.046 0.000 1.136 53 D CA 0.318 54.349 54.000 0.052 0.000 0.879 53 D CB 0.309 41.128 40.800 0.031 0.000 1.195 53 D HN 0.632 nan 8.370 nan 0.000 0.443 54 M N 1.341 120.970 119.600 0.049 0.000 2.248 54 M HA 0.083 4.563 4.480 -0.000 0.000 0.337 54 M C 0.176 176.447 176.300 -0.048 0.000 1.121 54 M CA 0.738 56.064 55.300 0.043 0.000 1.155 54 M CB 0.600 33.265 32.600 0.109 0.000 1.514 54 M HN 0.280 nan 8.290 nan 0.000 0.452 55 S N 2.322 117.865 115.700 -0.262 0.000 2.705 55 S HA 0.866 5.336 4.470 -0.000 0.000 0.280 55 S C -1.645 172.623 174.600 -0.552 0.000 1.174 55 S CA -0.788 57.115 58.200 -0.496 0.000 0.823 55 S CB 1.170 63.971 63.200 -0.666 0.000 1.162 55 S HN 0.610 nan 8.310 nan 0.000 0.487 56 F N -0.273 119.411 119.950 -0.444 0.000 2.629 56 F HA 0.861 5.387 4.527 -0.001 0.000 0.316 56 F C -0.146 175.635 175.800 -0.031 0.000 1.081 56 F CA -0.922 56.863 58.000 -0.359 0.000 0.954 56 F CB 0.802 39.404 39.000 -0.663 0.000 1.337 56 F HN 0.392 nan 8.300 nan 0.000 0.474 57 S N 0.188 116.047 115.700 0.266 0.000 2.713 57 S HA 0.324 4.794 4.470 -0.000 0.000 0.277 57 S C 0.852 175.399 174.600 -0.088 0.000 1.168 57 S CA -0.944 57.319 58.200 0.106 0.000 0.994 57 S CB 1.292 64.526 63.200 0.057 0.000 1.054 57 S HN 0.739 nan 8.310 nan 0.000 0.555 58 K N 0.944 121.242 120.400 -0.170 0.000 2.218 58 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 58 K C 0.912 177.219 176.600 -0.489 0.000 1.046 58 K CA 1.579 57.671 56.287 -0.326 0.000 0.933 58 K CB -0.169 32.215 32.500 -0.193 0.000 0.728 58 K HN 0.662 nan 8.250 nan 0.000 0.454 59 D N -1.877 118.360 120.400 -0.271 0.000 2.336 59 D HA -0.094 4.546 4.640 -0.000 0.000 0.228 59 D C -0.425 175.872 176.300 -0.005 0.000 1.120 59 D CA -0.149 53.774 54.000 -0.128 0.000 0.839 59 D CB -0.425 40.362 40.800 -0.021 0.000 0.932 59 D HN 0.311 nan 8.370 nan 0.000 0.509 60 W N 0.569 121.815 121.300 -0.090 0.000 2.560 60 W HA -0.249 4.411 4.660 0.000 0.000 0.279 60 W C 0.012 176.272 176.519 -0.432 0.000 1.090 60 W CA 0.460 57.612 57.345 -0.321 0.000 0.535 60 W CB -2.614 26.642 29.460 -0.339 0.000 2.121 60 W HN 0.177 nan 8.180 nan 0.000 1.314 61 S N -0.190 115.451 115.700 -0.098 0.000 2.541 61 S HA 0.776 5.246 4.470 -0.000 0.000 0.283 61 S C -0.341 174.123 174.600 -0.226 0.000 1.196 61 S CA -0.932 57.177 58.200 -0.152 0.000 1.062 61 S CB 1.337 64.517 63.200 -0.033 0.000 1.009 61 S HN 0.054 nan 8.310 nan 0.000 0.502 62 F N 1.797 121.586 119.950 -0.268 0.000 2.382 62 F HA 0.564 5.091 4.527 -0.000 0.000 0.331 62 F C 0.218 175.725 175.800 -0.487 0.000 1.121 62 F CA -0.346 57.380 58.000 -0.457 0.000 1.183 62 F CB 0.780 39.306 39.000 -0.788 0.000 1.207 62 F HN 0.780 nan 8.300 nan 0.000 0.555 63 Y N 0.671 120.975 120.300 0.006 0.000 2.609 63 Y HA 0.798 5.349 4.550 0.001 0.000 0.336 63 Y C -1.717 174.355 175.900 0.287 0.000 1.129 63 Y CA -1.882 56.291 58.100 0.121 0.000 1.040 63 Y CB 1.362 39.828 38.460 0.010 0.000 1.310 63 Y HN 0.607 nan 8.280 nan 0.000 0.460 64 I N 2.699 123.566 120.570 0.494 0.000 2.775 64 I HA 0.527 4.697 4.170 -0.000 0.000 0.295 64 I C -2.228 174.145 176.117 0.427 0.000 1.287 64 I CA -1.176 60.354 61.300 0.383 0.000 1.029 64 I CB 2.216 40.382 38.000 0.278 0.000 1.282 64 I HN 0.825 nan 8.210 nan 0.000 0.426 65 L N 7.510 128.964 121.223 0.385 0.000 2.294 65 L HA 0.839 5.179 4.340 -0.000 0.000 0.283 65 L C -0.516 176.488 176.870 0.223 0.000 1.015 65 L CA 0.010 55.058 54.840 0.347 0.000 0.831 65 L CB 1.078 43.320 42.059 0.305 0.000 1.217 65 L HN 0.629 nan 8.230 nan 0.000 0.420 66 A N 4.069 126.971 122.820 0.136 0.000 2.310 66 A HA 0.747 5.067 4.320 -0.000 0.000 0.299 66 A C -1.019 176.579 177.584 0.023 0.000 1.147 66 A CA -0.166 51.884 52.037 0.021 0.000 0.818 66 A CB 0.195 19.176 19.000 -0.032 0.000 1.096 66 A HN 1.001 nan 8.150 nan 0.000 0.495 67 H N -1.497 117.523 119.070 -0.084 0.000 3.046 67 H HA 0.815 5.371 4.556 -0.000 0.000 0.363 67 H C -0.757 174.506 175.328 -0.109 0.000 1.203 67 H CA -0.252 55.713 56.048 -0.139 0.000 1.169 67 H CB 1.597 31.280 29.762 -0.132 0.000 1.851 67 H HN 0.590 nan 8.280 nan 0.000 0.546 68 T N 0.554 115.065 114.554 -0.072 0.000 2.900 68 T HA 0.282 4.632 4.350 -0.000 0.000 0.303 68 T C -0.950 173.760 174.700 0.018 0.000 1.142 68 T CA -0.813 61.255 62.100 -0.053 0.000 1.007 68 T CB 1.807 70.630 68.868 -0.075 0.000 1.156 68 T HN 0.767 nan 8.240 nan 0.000 0.490 69 E N 1.812 122.054 120.200 0.070 0.000 2.384 69 E HA 0.505 4.855 4.350 -0.000 0.000 0.266 69 E C -0.858 175.856 176.600 0.190 0.000 1.012 69 E CA -0.136 56.337 56.400 0.120 0.000 0.901 69 E CB 0.306 30.055 29.700 0.082 0.000 0.967 69 E HN 0.433 nan 8.360 nan 0.000 0.435 70 F N 0.912 120.785 119.950 -0.129 0.000 2.678 70 F HA 0.465 4.991 4.527 -0.001 0.000 0.308 70 F C -1.450 174.245 175.800 -0.174 0.000 1.118 70 F CA -1.158 56.732 58.000 -0.184 0.000 0.959 70 F CB 1.395 40.121 39.000 -0.456 0.000 1.305 70 F HN 0.205 nan 8.300 nan 0.000 0.443 71 T N 4.140 118.464 114.554 -0.384 0.000 2.815 71 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 71 T C -3.050 171.437 174.700 -0.354 0.000 1.000 71 T CA -1.805 60.006 62.100 -0.482 0.000 0.958 71 T CB 1.072 69.825 68.868 -0.191 0.000 0.944 71 T HN 0.602 nan 8.240 nan 0.000 0.442 72 P HA 0.466 nan 4.420 nan 0.000 0.277 72 P C -0.396 176.974 177.300 0.116 0.000 1.240 72 P CA -0.169 62.923 63.100 -0.013 0.000 0.798 72 P CB 1.126 32.892 31.700 0.111 0.000 0.979 73 T N -2.562 112.134 114.554 0.236 0.000 2.696 73 T HA 0.331 4.681 4.350 -0.000 0.000 0.291 73 T C 0.891 175.687 174.700 0.160 0.000 1.095 73 T CA -0.645 61.550 62.100 0.157 0.000 1.026 73 T CB 1.060 70.009 68.868 0.136 0.000 1.390 73 T HN 0.190 nan 8.240 nan 0.000 0.513 74 E N 0.927 121.189 120.200 0.103 0.000 2.007 74 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 74 E C 2.319 178.970 176.600 0.084 0.000 0.999 74 E CA 2.289 58.736 56.400 0.078 0.000 0.811 74 E CB -0.914 28.815 29.700 0.049 0.000 0.762 74 E HN 0.923 nan 8.360 nan 0.000 0.450 75 T N -0.605 113.994 114.554 0.076 0.000 3.055 75 T HA -0.030 4.320 4.350 -0.000 0.000 0.265 75 T C 0.651 175.395 174.700 0.073 0.000 1.111 75 T CA 0.223 62.359 62.100 0.059 0.000 1.118 75 T CB 0.028 68.921 68.868 0.042 0.000 0.909 75 T HN -0.170 nan 8.240 nan 0.000 0.501 76 D N 2.785 123.259 120.400 0.124 0.000 2.304 76 D HA 0.377 5.017 4.640 -0.000 0.000 0.247 76 D C -0.038 176.357 176.300 0.159 0.000 1.089 76 D CA 0.280 54.347 54.000 0.112 0.000 0.910 76 D CB 1.598 42.505 40.800 0.179 0.000 1.199 76 D HN 0.456 nan 8.370 nan 0.000 0.426 77 T N -0.410 114.145 114.554 0.003 0.000 2.886 77 T HA 0.574 4.924 4.350 -0.000 0.000 0.292 77 T C -0.803 173.879 174.700 -0.030 0.000 1.012 77 T CA -0.802 61.385 62.100 0.144 0.000 0.982 77 T CB 0.791 69.766 68.868 0.178 0.000 1.018 77 T HN 0.160 nan 8.240 nan 0.000 0.451 78 Y N 0.643 121.171 120.300 0.380 0.000 2.425 78 Y HA 0.776 5.325 4.550 -0.001 0.000 0.344 78 Y C 0.222 176.231 175.900 0.181 0.000 0.969 78 Y CA -0.797 57.449 58.100 0.244 0.000 1.052 78 Y CB 2.329 40.914 38.460 0.208 0.000 1.215 78 Y HN 1.189 nan 8.280 nan 0.000 0.451 79 A N 0.780 123.656 122.820 0.094 0.000 2.602 79 A HA 0.725 5.045 4.320 -0.000 0.000 0.290 79 A C -1.895 175.619 177.584 -0.117 0.000 1.114 79 A CA -0.735 51.219 52.037 -0.140 0.000 0.683 79 A CB 1.298 19.887 19.000 -0.684 0.000 1.281 79 A HN 0.786 nan 8.150 nan 0.000 0.416 80 c N 0.830 119.348 118.600 -0.137 0.000 2.344 80 c HA 0.748 5.318 4.570 -0.000 0.000 0.326 80 c C 0.038 174.055 174.090 -0.122 0.000 1.201 80 c CA -0.420 55.847 56.329 -0.103 0.000 1.410 80 c CB -0.216 42.258 42.510 -0.061 0.000 2.070 80 c HN 0.831 nan 8.230 nan 0.000 0.445 81 R N 4.237 124.667 120.500 -0.117 0.000 2.407 81 R HA 0.804 5.144 4.340 -0.000 0.000 0.303 81 R C -1.518 174.727 176.300 -0.093 0.000 0.981 81 R CA -0.307 55.730 56.100 -0.105 0.000 0.905 81 R CB 1.357 31.599 30.300 -0.098 0.000 1.099 81 R HN 0.592 nan 8.270 nan 0.000 0.459 82 V N 4.832 124.691 119.914 -0.091 0.000 2.623 82 V HA 0.340 4.460 4.120 -0.000 0.000 0.304 82 V C -0.656 175.384 176.094 -0.091 0.000 1.054 82 V CA -0.860 61.373 62.300 -0.111 0.000 0.882 82 V CB 1.911 33.650 31.823 -0.141 0.000 1.002 82 V HN 0.635 nan 8.190 nan 0.000 0.424 83 K N 3.908 124.249 120.400 -0.097 0.000 2.221 83 K HA 0.593 4.913 4.320 -0.000 0.000 0.258 83 K C -1.254 175.305 176.600 -0.068 0.000 0.944 83 K CA -0.489 55.753 56.287 -0.075 0.000 0.823 83 K CB 1.466 33.918 32.500 -0.081 0.000 1.113 83 K HN 0.933 nan 8.250 nan 0.000 0.431 84 H N 0.713 119.678 119.070 -0.175 0.000 3.094 84 H HA 0.213 4.769 4.556 0.001 0.000 0.346 84 H C -0.065 175.195 175.328 -0.114 0.000 1.238 84 H CA 0.094 56.027 56.048 -0.191 0.000 1.209 84 H CB 2.158 31.814 29.762 -0.177 0.000 1.911 84 H HN 0.590 nan 8.280 nan 0.000 0.540 85 A N 2.245 124.698 122.820 -0.611 0.000 2.024 85 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 85 A C 2.161 179.659 177.584 -0.144 0.000 1.164 85 A CA 2.230 54.067 52.037 -0.334 0.000 0.643 85 A CB -0.671 18.129 19.000 -0.333 0.000 0.806 85 A HN 0.690 nan 8.150 nan 0.000 0.451 86 S N -0.887 114.799 115.700 -0.023 0.000 2.428 86 S HA 0.083 4.553 4.470 -0.000 0.000 0.230 86 S C 0.979 175.642 174.600 0.106 0.000 1.014 86 S CA 0.364 58.652 58.200 0.147 0.000 0.957 86 S CB -0.386 63.010 63.200 0.327 0.000 0.784 86 S HN 0.390 nan 8.310 nan 0.000 0.499 87 M N 1.584 121.242 119.600 0.097 0.000 2.217 87 M HA 0.397 4.877 4.480 -0.000 0.000 0.354 87 M C 1.486 177.800 176.300 0.023 0.000 1.225 87 M CA 0.120 55.452 55.300 0.054 0.000 1.137 87 M CB 0.618 33.243 32.600 0.042 0.000 1.576 87 M HN 0.324 nan 8.290 nan 0.000 0.461 88 A N 2.564 125.397 122.820 0.020 0.000 1.968 88 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 88 A C 0.754 178.341 177.584 0.005 0.000 1.169 88 A CA 1.360 53.404 52.037 0.011 0.000 0.638 88 A CB 0.223 19.231 19.000 0.013 0.000 0.812 88 A HN 0.778 nan 8.150 nan 0.000 0.446 89 E N -1.079 119.126 120.200 0.007 0.000 2.390 89 E HA 0.370 4.720 4.350 -0.000 0.000 0.277 89 E C -3.010 173.589 176.600 -0.002 0.000 0.939 89 E CA -2.182 54.219 56.400 0.002 0.000 0.769 89 E CB 1.612 31.315 29.700 0.006 0.000 1.251 89 E HN 0.014 nan 8.360 nan 0.000 0.450 90 P HA 0.043 nan 4.420 nan 0.000 0.266 90 P C -0.536 176.754 177.300 -0.016 0.000 1.195 90 P CA 0.139 63.227 63.100 -0.021 0.000 0.768 90 P CB 0.821 32.504 31.700 -0.029 0.000 0.838 91 K N 1.399 121.784 120.400 -0.025 0.000 2.185 91 K HA 0.412 4.732 4.320 -0.000 0.000 0.269 91 K C -0.734 175.842 176.600 -0.041 0.000 0.987 91 K CA -0.384 55.892 56.287 -0.019 0.000 0.865 91 K CB 0.785 33.275 32.500 -0.017 0.000 1.090 91 K HN 0.367 nan 8.250 nan 0.000 0.450 92 T N 2.541 117.074 114.554 -0.036 0.000 2.809 92 T HA 0.251 4.601 4.350 -0.000 0.000 0.284 92 T C -1.183 173.471 174.700 -0.077 0.000 0.992 92 T CA -0.733 61.305 62.100 -0.103 0.000 0.957 92 T CB 1.368 70.151 68.868 -0.142 0.000 0.942 92 T HN 0.383 nan 8.240 nan 0.000 0.439 93 V N 4.565 124.420 119.914 -0.098 0.000 2.448 93 V HA 0.624 4.744 4.120 -0.000 0.000 0.295 93 V C -1.549 174.527 176.094 -0.030 0.000 1.025 93 V CA -0.793 61.510 62.300 0.006 0.000 0.859 93 V CB 0.689 32.548 31.823 0.060 0.000 0.988 93 V HN 0.811 nan 8.190 nan 0.000 0.431 94 Y N 5.144 125.500 120.300 0.094 0.000 2.304 94 Y HA 0.363 4.913 4.550 -0.001 0.000 0.328 94 Y C 0.182 176.197 175.900 0.192 0.000 1.123 94 Y CA 0.219 58.400 58.100 0.135 0.000 1.218 94 Y CB 0.888 39.404 38.460 0.094 0.000 1.207 94 Y HN 0.890 nan 8.280 nan 0.000 0.495 95 W N 5.644 127.069 121.300 0.208 0.000 2.158 95 W HA 0.234 4.895 4.660 0.002 0.000 0.339 95 W C -0.624 176.010 176.519 0.192 0.000 1.294 95 W CA -0.379 57.062 57.345 0.160 0.000 1.231 95 W CB 0.470 29.994 29.460 0.107 0.000 1.143 95 W HN 0.562 nan 8.180 nan 0.000 0.571 96 D N 5.576 125.568 120.400 -0.680 0.000 2.891 96 D HA 0.147 4.787 4.640 -0.000 0.000 0.224 96 D C 0.542 176.287 176.300 -0.926 0.000 1.321 96 D CA -0.511 53.048 54.000 -0.735 0.000 0.929 96 D CB 1.307 41.960 40.800 -0.245 0.000 1.551 96 D HN 0.627 nan 8.370 nan 0.000 0.574 97 R N 2.889 122.754 120.500 -1.059 0.000 2.127 97 R HA 0.152 4.492 4.340 -0.000 0.000 0.228 97 R C 1.119 177.317 176.300 -0.169 0.000 1.125 97 R CA 1.972 57.820 56.100 -0.421 0.000 0.904 97 R CB -1.074 29.073 30.300 -0.255 0.000 0.831 97 R HN 0.744 nan 8.270 nan 0.000 0.431 98 D N 0.000 120.305 120.400 -0.159 0.000 6.856 98 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 98 D CA 0.000 53.947 54.000 -0.088 0.000 0.868 98 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683