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 3o8x_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM DATA SEQUENCE SDMSFSKDWS FYILAHTEFT PTETDTYAcR VKHASMAEPK TVYWDR 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 0.000 175.822 176.000 -0.296 0.000 1.003 2 Q CA 0.000 55.570 55.803 -0.389 0.000 1.022 2 Q CB 0.000 28.664 28.738 -0.123 0.000 1.108 3 K N 1.253 121.425 120.400 -0.381 0.000 2.324 3 K HA 0.492 4.811 4.320 -0.001 0.000 0.253 3 K C -0.611 176.031 176.600 0.070 0.000 0.932 3 K CA -0.726 55.559 56.287 -0.003 0.000 0.799 3 K CB 1.812 34.421 32.500 0.181 0.000 1.154 3 K HN 0.646 nan 8.250 nan 0.000 0.425 4 T N 0.767 115.367 114.554 0.076 0.000 2.946 4 T HA 0.142 4.491 4.350 -0.001 0.000 0.311 4 T C -2.359 172.375 174.700 0.057 0.000 1.063 4 T CA -1.276 60.865 62.100 0.069 0.000 1.139 4 T CB 0.132 69.032 68.868 0.054 0.000 0.994 4 T HN 0.207 nan 8.240 nan 0.000 0.547 5 P HA 0.289 nan 4.420 nan 0.000 0.285 5 P C -0.592 176.712 177.300 0.007 0.000 1.259 5 P CA -0.603 62.489 63.100 -0.013 0.000 0.794 5 P CB 0.602 32.168 31.700 -0.225 0.000 0.940 6 Q N 2.442 122.267 119.800 0.041 0.000 2.278 6 Q HA 0.462 4.801 4.340 -0.001 0.000 0.257 6 Q C -0.202 175.805 176.000 0.011 0.000 0.928 6 Q CA -0.191 55.630 55.803 0.030 0.000 0.932 6 Q CB 1.238 30.002 28.738 0.043 0.000 1.221 6 Q HN 0.474 nan 8.270 nan 0.000 0.434 7 I N 2.179 122.762 120.570 0.021 0.000 2.378 7 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 7 I C -0.062 176.112 176.117 0.096 0.000 0.992 7 I CA -0.474 60.847 61.300 0.035 0.000 1.154 7 I CB 1.426 39.429 38.000 0.005 0.000 1.315 7 I HN 0.267 nan 8.210 nan 0.000 0.448 8 Q N 5.333 125.237 119.800 0.173 0.000 2.310 8 Q HA 0.545 4.885 4.340 -0.001 0.000 0.270 8 Q C -1.313 174.919 176.000 0.386 0.000 1.025 8 Q CA -0.707 55.247 55.803 0.252 0.000 0.772 8 Q CB 3.249 32.134 28.738 0.244 0.000 1.253 8 Q HN 0.409 nan 8.270 nan 0.000 0.450 9 V N 4.223 124.342 119.914 0.342 0.000 2.398 9 V HA 0.561 4.680 4.120 -0.001 0.000 0.286 9 V C -0.970 175.430 176.094 0.511 0.000 1.026 9 V CA -0.567 61.931 62.300 0.329 0.000 0.868 9 V CB 0.218 32.188 31.823 0.244 0.000 0.982 9 V HN 0.685 nan 8.190 nan 0.000 0.443 10 Y N 1.711 122.091 120.300 0.133 0.000 2.624 10 Y HA 0.768 5.318 4.550 0.000 0.000 0.334 10 Y C -0.304 175.602 175.900 0.009 0.000 1.155 10 Y CA -1.506 56.697 58.100 0.171 0.000 1.046 10 Y CB 1.033 39.558 38.460 0.107 0.000 1.316 10 Y HN 0.547 nan 8.280 nan 0.000 0.457 11 S N 0.911 116.709 115.700 0.164 0.000 2.608 11 S HA 0.489 4.959 4.470 -0.001 0.000 0.291 11 S C 0.660 175.280 174.600 0.033 0.000 1.146 11 S CA -0.704 57.496 58.200 0.001 0.000 1.043 11 S CB 2.156 65.496 63.200 0.234 0.000 1.037 11 S HN 0.924 nan 8.310 nan 0.000 0.520 12 R N 0.846 121.292 120.500 -0.090 0.000 2.115 12 R HA 0.093 4.432 4.340 -0.001 0.000 0.226 12 R C 0.168 176.237 176.300 -0.385 0.000 1.100 12 R CA 1.412 57.354 56.100 -0.263 0.000 0.980 12 R CB -0.354 29.698 30.300 -0.413 0.000 0.875 12 R HN 0.827 nan 8.270 nan 0.000 0.445 13 H N -1.187 117.934 119.070 0.085 0.000 2.834 13 H HA 0.380 4.935 4.556 -0.001 0.000 0.369 13 H C -2.387 173.004 175.328 0.106 0.000 1.174 13 H CA -2.783 53.308 56.048 0.071 0.000 1.165 13 H CB 1.260 31.043 29.762 0.034 0.000 1.820 13 H HN -0.127 nan 8.280 nan 0.000 0.558 14 P HA 0.020 nan 4.420 nan 0.000 0.261 14 P C -2.308 175.095 177.300 0.173 0.000 1.203 14 P CA -0.697 62.506 63.100 0.172 0.000 0.767 14 P CB -0.365 31.406 31.700 0.119 0.000 0.785 15 P HA 0.103 nan 4.420 nan 0.000 0.271 15 P C -0.618 176.776 177.300 0.158 0.000 1.220 15 P CA 0.151 63.403 63.100 0.253 0.000 0.768 15 P CB 0.741 32.750 31.700 0.516 0.000 0.848 16 E N 1.317 121.567 120.200 0.084 0.000 2.311 16 E HA 0.294 4.643 4.350 -0.001 0.000 0.281 16 E C -0.946 175.669 176.600 0.025 0.000 0.905 16 E CA -1.039 55.396 56.400 0.059 0.000 0.778 16 E CB 0.433 30.155 29.700 0.037 0.000 1.240 16 E HN 0.060 nan 8.360 nan 0.000 0.410 17 N N 1.808 120.537 118.700 0.048 0.000 2.219 17 N HA 0.134 4.874 4.740 -0.001 0.000 0.263 17 N C 1.189 176.699 175.510 -0.000 0.000 1.269 17 N CA 2.165 55.237 53.050 0.037 0.000 0.831 17 N CB 0.632 39.150 38.487 0.052 0.000 1.059 17 N HN 0.983 nan 8.380 nan 0.000 0.475 18 G N 0.980 109.770 108.800 -0.017 0.000 2.179 18 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.260 18 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.260 18 G C 0.162 175.026 174.900 -0.060 0.000 0.977 18 G CA 0.158 45.240 45.100 -0.029 0.000 0.641 18 G HN 0.574 nan 8.290 nan 0.000 0.533 19 K N 1.369 121.715 120.400 -0.091 0.000 2.316 19 K HA 0.441 4.760 4.320 -0.001 0.000 0.267 19 K C -2.463 174.030 176.600 -0.178 0.000 1.025 19 K CA -2.114 54.108 56.287 -0.107 0.000 0.896 19 K CB 1.639 34.090 32.500 -0.082 0.000 1.124 19 K HN -0.040 nan 8.250 nan 0.000 0.451 20 P HA -0.089 nan 4.420 nan 0.000 0.263 20 P C -0.659 176.536 177.300 -0.176 0.000 1.168 20 P CA 0.489 63.487 63.100 -0.170 0.000 0.759 20 P CB 0.468 32.112 31.700 -0.094 0.000 0.782 21 N N 2.125 120.699 118.700 -0.210 0.000 3.344 21 N HA 0.513 5.252 4.740 -0.001 0.000 0.296 21 N C -1.656 173.937 175.510 0.138 0.000 1.571 21 N CA -0.594 52.421 53.050 -0.059 0.000 0.844 21 N CB 1.059 39.394 38.487 -0.254 0.000 1.718 21 N HN 0.108 nan 8.380 nan 0.000 0.589 22 I N 1.273 122.003 120.570 0.267 0.000 2.545 22 I HA 0.409 4.578 4.170 -0.001 0.000 0.292 22 I C -0.973 175.149 176.117 0.008 0.000 1.040 22 I CA -0.859 60.551 61.300 0.184 0.000 1.068 22 I CB 2.238 40.274 38.000 0.060 0.000 1.251 22 I HN 0.348 nan 8.210 nan 0.000 0.424 23 L N 6.906 127.909 121.223 -0.367 0.000 2.322 23 L HA 0.567 4.907 4.340 -0.001 0.000 0.281 23 L C -0.922 175.634 176.870 -0.523 0.000 1.014 23 L CA -0.132 54.186 54.840 -0.870 0.000 0.815 23 L CB 1.131 42.196 42.059 -1.657 0.000 1.247 23 L HN 0.464 nan 8.230 nan 0.000 0.421 24 N N 3.217 121.552 118.700 -0.607 0.000 2.361 24 N HA 0.439 5.179 4.740 -0.001 0.000 0.302 24 N C -1.369 173.882 175.510 -0.431 0.000 1.074 24 N CA -0.338 52.373 53.050 -0.566 0.000 0.850 24 N CB 1.873 39.740 38.487 -1.034 0.000 1.228 24 N HN 0.622 nan 8.380 nan 0.000 0.491 25 c N 3.279 121.780 118.600 -0.166 0.000 2.316 25 c HA 0.454 5.023 4.570 -0.001 0.000 0.324 25 c C -1.140 173.055 174.090 0.175 0.000 1.226 25 c CA -0.743 55.587 56.329 0.002 0.000 1.450 25 c CB -1.258 41.236 42.510 -0.028 0.000 2.123 25 c HN 0.680 nan 8.230 nan 0.000 0.454 26 Y N 6.095 126.492 120.300 0.163 0.000 2.417 26 Y HA 0.635 5.184 4.550 -0.002 0.000 0.336 26 Y C -0.570 175.433 175.900 0.171 0.000 0.961 26 Y CA -0.599 57.626 58.100 0.209 0.000 1.215 26 Y CB 1.083 39.743 38.460 0.333 0.000 1.120 26 Y HN 0.534 nan 8.280 nan 0.000 0.499 27 V N 6.643 126.496 119.914 -0.101 0.000 2.398 27 V HA 0.637 4.756 4.120 -0.001 0.000 0.286 27 V C 0.008 176.100 176.094 -0.003 0.000 1.026 27 V CA -0.164 62.084 62.300 -0.087 0.000 0.868 27 V CB 1.159 32.921 31.823 -0.102 0.000 0.982 27 V HN 0.888 nan 8.190 nan 0.000 0.443 28 T N 0.974 115.562 114.554 0.056 0.000 2.778 28 T HA 0.529 4.878 4.350 -0.001 0.000 0.293 28 T C -0.388 174.469 174.700 0.261 0.000 1.144 28 T CA -0.594 61.580 62.100 0.123 0.000 1.010 28 T CB 1.887 70.670 68.868 -0.143 0.000 1.325 28 T HN 0.344 nan 8.240 nan 0.000 0.515 29 Q N -0.584 119.306 119.800 0.149 0.000 2.494 29 Q HA -0.129 4.210 4.340 -0.001 0.000 0.272 29 Q C -0.630 175.500 176.000 0.217 0.000 1.145 29 Q CA 0.855 56.741 55.803 0.139 0.000 0.943 29 Q CB -2.492 26.317 28.738 0.118 0.000 1.338 29 Q HN 0.793 nan 8.270 nan 0.000 0.492 30 F N -0.569 119.447 119.950 0.111 0.000 2.480 30 F HA 0.774 5.300 4.527 -0.002 0.000 0.329 30 F C 0.315 176.338 175.800 0.372 0.000 1.091 30 F CA -1.241 56.797 58.000 0.064 0.000 0.972 30 F CB 1.211 40.015 39.000 -0.328 0.000 1.150 30 F HN 0.155 nan 8.300 nan 0.000 0.467 31 H N 0.664 119.950 119.070 0.361 0.000 2.954 31 H HA 0.680 5.236 4.556 -0.001 0.000 0.361 31 H C -3.342 172.256 175.328 0.451 0.000 1.122 31 H CA -2.316 53.977 56.048 0.409 0.000 1.217 31 H CB 2.109 32.038 29.762 0.279 0.000 1.776 31 H HN 0.450 nan 8.280 nan 0.000 0.533 32 P HA 0.093 nan 4.420 nan 0.000 0.277 32 P C -2.021 175.504 177.300 0.376 0.000 1.276 32 P CA -1.685 61.621 63.100 0.345 0.000 0.788 32 P CB 0.886 32.680 31.700 0.157 0.000 1.114 33 P HA -0.092 nan 4.420 nan 0.000 0.222 33 P C 0.534 177.892 177.300 0.097 0.000 1.153 33 P CA 1.100 63.956 63.100 -0.407 0.000 0.798 33 P CB -0.437 30.582 31.700 -1.135 0.000 0.796 34 H N 0.531 119.621 119.070 0.033 0.000 3.184 34 H HA 0.304 4.859 4.556 -0.001 0.000 0.274 34 H C -0.248 175.143 175.328 0.105 0.000 0.962 34 H CA 0.450 56.518 56.048 0.034 0.000 1.441 34 H CB -0.667 29.082 29.762 -0.021 0.000 1.518 34 H HN -0.012 nan 8.280 nan 0.000 0.539 35 I N 3.562 123.911 120.570 -0.369 0.000 3.095 35 I HA 0.322 4.491 4.170 -0.001 0.000 0.310 35 I C -1.250 174.647 176.117 -0.366 0.000 1.196 35 I CA -0.846 60.272 61.300 -0.303 0.000 0.985 35 I CB 2.031 39.803 38.000 -0.380 0.000 1.250 35 I HN 0.663 nan 8.210 nan 0.000 0.446 36 E N 5.832 125.880 120.200 -0.254 0.000 2.244 36 E HA 0.489 4.839 4.350 -0.001 0.000 0.260 36 E C -1.732 174.777 176.600 -0.151 0.000 0.884 36 E CA -0.493 55.795 56.400 -0.185 0.000 0.777 36 E CB 1.640 31.257 29.700 -0.138 0.000 1.197 36 E HN 0.427 nan 8.360 nan 0.000 0.416 37 I N 3.512 124.003 120.570 -0.131 0.000 2.433 37 I HA 0.307 4.477 4.170 -0.001 0.000 0.292 37 I C -0.188 175.878 176.117 -0.085 0.000 1.001 37 I CA -0.610 60.622 61.300 -0.113 0.000 1.119 37 I CB 1.884 39.820 38.000 -0.106 0.000 1.289 37 I HN 0.370 nan 8.210 nan 0.000 0.438 38 Q N 6.162 125.915 119.800 -0.079 0.000 2.413 38 Q HA 0.671 5.011 4.340 -0.001 0.000 0.276 38 Q C -1.238 174.722 176.000 -0.066 0.000 1.099 38 Q CA -0.927 54.837 55.803 -0.066 0.000 0.814 38 Q CB 3.535 32.238 28.738 -0.059 0.000 1.379 38 Q HN 0.539 nan 8.270 nan 0.000 0.436 39 M N 2.748 122.316 119.600 -0.054 0.000 2.253 39 M HA 0.503 4.983 4.480 -0.001 0.000 0.314 39 M C -1.282 175.011 176.300 -0.013 0.000 1.019 39 M CA -0.498 54.775 55.300 -0.045 0.000 0.932 39 M CB 1.497 34.061 32.600 -0.060 0.000 1.606 39 M HN 0.358 nan 8.290 nan 0.000 0.430 40 L N 2.764 123.987 121.223 -0.001 0.000 2.346 40 L HA 0.623 4.963 4.340 -0.001 0.000 0.274 40 L C -0.464 176.410 176.870 0.007 0.000 1.007 40 L CA -0.792 54.047 54.840 -0.003 0.000 0.818 40 L CB 2.154 44.191 42.059 -0.037 0.000 1.284 40 L HN 0.612 nan 8.230 nan 0.000 0.424 41 K N 2.863 123.232 120.400 -0.052 0.000 2.358 41 K HA 0.318 4.637 4.320 -0.001 0.000 0.260 41 K C -0.189 176.320 176.600 -0.152 0.000 0.956 41 K CA -0.456 55.683 56.287 -0.247 0.000 0.834 41 K CB 0.771 33.154 32.500 -0.195 0.000 1.102 41 K HN 0.615 nan 8.250 nan 0.000 0.431 42 N N 3.159 121.768 118.700 -0.151 0.000 2.693 42 N HA -0.233 4.506 4.740 -0.001 0.000 0.249 42 N C 0.571 176.079 175.510 -0.004 0.000 1.119 42 N CA 1.662 54.679 53.050 -0.055 0.000 0.717 42 N CB -1.271 37.178 38.487 -0.064 0.000 1.071 42 N HN 1.097 nan 8.380 nan 0.000 0.555 43 G N -1.813 106.995 108.800 0.014 0.000 2.213 43 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.236 43 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.236 43 G C -0.050 174.851 174.900 0.000 0.000 0.991 43 G CA 0.555 45.669 45.100 0.023 0.000 0.629 43 G HN 0.499 nan 8.290 nan 0.000 0.517 44 K N 1.229 121.622 120.400 -0.011 0.000 2.159 44 K HA 0.680 5.000 4.320 -0.001 0.000 0.266 44 K C 0.426 177.020 176.600 -0.010 0.000 0.975 44 K CA 0.047 56.329 56.287 -0.010 0.000 0.865 44 K CB 1.306 33.801 32.500 -0.008 0.000 1.087 44 K HN 0.461 nan 8.250 nan 0.000 0.446 45 K N 3.142 123.536 120.400 -0.010 0.000 2.472 45 K HA 0.056 4.375 4.320 -0.001 0.000 0.280 45 K C 0.083 176.683 176.600 -0.001 0.000 1.028 45 K CA 0.275 56.556 56.287 -0.011 0.000 1.045 45 K CB -0.707 31.783 32.500 -0.016 0.000 0.902 45 K HN 0.592 nan 8.250 nan 0.000 0.478 46 I N 4.899 125.472 120.570 0.005 0.000 2.496 46 I HA 0.122 4.292 4.170 -0.001 0.000 0.285 46 I C -0.807 175.309 176.117 -0.002 0.000 1.080 46 I CA -1.697 59.614 61.300 0.018 0.000 1.404 46 I CB 1.638 39.663 38.000 0.042 0.000 1.403 46 I HN 0.703 nan 8.210 nan 0.000 0.539 47 P HA -0.057 nan 4.420 nan 0.000 0.216 47 P C -0.017 177.271 177.300 -0.021 0.000 1.156 47 P CA 1.048 64.143 63.100 -0.009 0.000 0.855 47 P CB 0.214 31.913 31.700 -0.002 0.000 0.786 48 K N 0.966 121.352 120.400 -0.022 0.000 2.184 48 K HA 0.388 4.708 4.320 -0.001 0.000 0.259 48 K C -0.810 175.744 176.600 -0.076 0.000 1.119 48 K CA -0.296 55.967 56.287 -0.041 0.000 0.991 48 K CB 0.834 33.316 32.500 -0.030 0.000 1.522 48 K HN -0.088 nan 8.250 nan 0.000 0.405 49 V N 3.798 123.655 119.914 -0.095 0.000 2.409 49 V HA 0.149 4.268 4.120 -0.001 0.000 0.291 49 V C 0.075 176.057 176.094 -0.187 0.000 1.020 49 V CA -0.966 61.245 62.300 -0.148 0.000 0.848 49 V CB 1.497 33.255 31.823 -0.109 0.000 0.990 49 V HN 0.570 nan 8.190 nan 0.000 0.430 50 E N 5.132 125.124 120.200 -0.346 0.000 2.319 50 E HA 0.561 4.910 4.350 -0.001 0.000 0.268 50 E C -0.850 175.617 176.600 -0.222 0.000 1.050 50 E CA -0.640 55.566 56.400 -0.324 0.000 0.878 50 E CB 1.719 31.123 29.700 -0.493 0.000 1.066 50 E HN 0.375 nan 8.360 nan 0.000 0.406 51 M N 1.077 120.641 119.600 -0.061 0.000 2.465 51 M HA 0.214 4.694 4.480 -0.001 0.000 0.316 51 M C 0.151 176.508 176.300 0.095 0.000 1.121 51 M CA -0.868 54.450 55.300 0.030 0.000 0.934 51 M CB 1.700 34.312 32.600 0.019 0.000 1.692 51 M HN 0.536 nan 8.290 nan 0.000 0.444 52 S N 0.959 116.747 115.700 0.147 0.000 2.614 52 S HA 0.273 4.743 4.470 -0.001 0.000 0.265 52 S C -0.217 174.451 174.600 0.114 0.000 1.303 52 S CA -0.631 57.656 58.200 0.145 0.000 1.000 52 S CB 0.535 63.846 63.200 0.185 0.000 0.935 52 S HN 0.605 nan 8.310 nan 0.000 0.551 53 D N 1.411 121.867 120.400 0.094 0.000 2.488 53 D HA 0.023 4.663 4.640 -0.001 0.000 0.238 53 D C 0.263 176.612 176.300 0.082 0.000 1.138 53 D CA 0.470 54.514 54.000 0.073 0.000 0.873 53 D CB 0.190 41.023 40.800 0.054 0.000 1.183 53 D HN 0.682 nan 8.370 nan 0.000 0.458 54 M N 1.617 121.261 119.600 0.075 0.000 2.245 54 M HA 0.069 4.548 4.480 -0.001 0.000 0.344 54 M C 0.174 176.475 176.300 0.001 0.000 1.170 54 M CA 0.732 56.076 55.300 0.074 0.000 1.135 54 M CB 0.536 33.194 32.600 0.096 0.000 1.574 54 M HN 0.263 nan 8.290 nan 0.000 0.452 55 S N 2.622 118.212 115.700 -0.184 0.000 2.806 55 S HA 0.903 5.373 4.470 -0.001 0.000 0.306 55 S C -1.589 172.670 174.600 -0.567 0.000 1.167 55 S CA -0.789 57.150 58.200 -0.434 0.000 0.847 55 S CB 1.178 64.042 63.200 -0.561 0.000 1.216 55 S HN 0.638 nan 8.310 nan 0.000 0.532 56 F N -0.539 119.043 119.950 -0.613 0.000 2.645 56 F HA 0.844 5.370 4.527 -0.001 0.000 0.310 56 F C -0.206 175.438 175.800 -0.260 0.000 1.102 56 F CA -0.875 56.779 58.000 -0.578 0.000 0.952 56 F CB 0.788 39.357 39.000 -0.718 0.000 1.326 56 F HN 0.393 nan 8.300 nan 0.000 0.456 57 S N -0.274 115.520 115.700 0.156 0.000 2.666 57 S HA 0.543 5.013 4.470 -0.001 0.000 0.279 57 S C 1.275 175.816 174.600 -0.099 0.000 1.149 57 S CA -0.157 58.108 58.200 0.109 0.000 1.020 57 S CB 0.914 64.192 63.200 0.131 0.000 1.127 57 S HN 0.974 nan 8.310 nan 0.000 0.537 58 K N 0.786 121.086 120.400 -0.166 0.000 2.365 58 K HA -0.078 4.242 4.320 -0.001 0.000 0.199 58 K C 1.052 177.406 176.600 -0.410 0.000 1.045 58 K CA 1.574 57.667 56.287 -0.325 0.000 0.962 58 K CB -1.015 31.370 32.500 -0.193 0.000 0.759 58 K HN 0.762 nan 8.250 nan 0.000 0.469 59 D N -2.533 117.743 120.400 -0.208 0.000 2.328 59 D HA -0.072 4.568 4.640 -0.001 0.000 0.226 59 D C 0.058 176.373 176.300 0.025 0.000 1.066 59 D CA -0.088 53.870 54.000 -0.070 0.000 0.861 59 D CB -0.632 40.170 40.800 0.003 0.000 0.912 59 D HN 0.609 nan 8.370 nan 0.000 0.521 60 W N 0.404 121.621 121.300 -0.138 0.000 2.062 60 W HA -0.275 4.385 4.660 -0.001 0.000 0.257 60 W C 0.382 176.562 176.519 -0.565 0.000 1.024 60 W CA 0.554 57.663 57.345 -0.394 0.000 0.471 60 W CB -2.582 26.615 29.460 -0.440 0.000 2.039 60 W HN 0.213 nan 8.180 nan 0.000 1.321 61 S N 0.194 115.785 115.700 -0.181 0.000 2.601 61 S HA 0.686 5.155 4.470 -0.001 0.000 0.271 61 S C -0.135 174.254 174.600 -0.353 0.000 1.305 61 S CA -0.805 57.254 58.200 -0.235 0.000 1.022 61 S CB 1.050 64.227 63.200 -0.038 0.000 0.940 61 S HN 0.068 nan 8.310 nan 0.000 0.525 62 F N 1.614 121.352 119.950 -0.353 0.000 2.380 62 F HA 0.557 5.084 4.527 -0.001 0.000 0.325 62 F C 0.220 175.705 175.800 -0.526 0.000 1.136 62 F CA -0.324 57.321 58.000 -0.593 0.000 1.171 62 F CB 0.782 39.189 39.000 -0.987 0.000 1.230 62 F HN 0.779 nan 8.300 nan 0.000 0.554 63 Y N 0.387 120.678 120.300 -0.016 0.000 2.609 63 Y HA 0.790 5.340 4.550 0.000 0.000 0.336 63 Y C -1.708 174.334 175.900 0.237 0.000 1.129 63 Y CA -2.090 56.070 58.100 0.101 0.000 1.040 63 Y CB 1.229 39.683 38.460 -0.009 0.000 1.310 63 Y HN 0.615 nan 8.280 nan 0.000 0.460 64 I N 2.625 123.483 120.570 0.480 0.000 2.787 64 I HA 0.541 4.711 4.170 -0.001 0.000 0.294 64 I C -2.267 174.068 176.117 0.364 0.000 1.365 64 I CA -1.123 60.410 61.300 0.387 0.000 1.029 64 I CB 2.179 40.345 38.000 0.277 0.000 1.313 64 I HN 0.838 nan 8.210 nan 0.000 0.431 65 L N 7.490 128.932 121.223 0.365 0.000 2.298 65 L HA 0.878 5.218 4.340 -0.001 0.000 0.284 65 L C -0.629 176.376 176.870 0.226 0.000 1.013 65 L CA 0.048 55.093 54.840 0.343 0.000 0.824 65 L CB 1.274 43.528 42.059 0.326 0.000 1.221 65 L HN 0.637 nan 8.230 nan 0.000 0.418 66 A N 3.914 126.825 122.820 0.152 0.000 2.312 66 A HA 0.779 5.098 4.320 -0.001 0.000 0.326 66 A C -1.128 176.500 177.584 0.075 0.000 1.172 66 A CA -0.281 51.797 52.037 0.069 0.000 0.821 66 A CB 0.377 19.371 19.000 -0.010 0.000 1.166 66 A HN 1.001 nan 8.150 nan 0.000 0.493 67 H N -1.484 117.536 119.070 -0.083 0.000 2.961 67 H HA 0.848 5.403 4.556 -0.001 0.000 0.371 67 H C -0.747 174.516 175.328 -0.108 0.000 1.190 67 H CA -0.445 55.521 56.048 -0.136 0.000 1.138 67 H CB 1.839 31.522 29.762 -0.132 0.000 1.816 67 H HN 0.563 nan 8.280 nan 0.000 0.551 68 T N 0.697 115.183 114.554 -0.114 0.000 2.900 68 T HA 0.231 4.581 4.350 -0.001 0.000 0.303 68 T C -1.091 173.602 174.700 -0.012 0.000 1.142 68 T CA -0.854 61.186 62.100 -0.101 0.000 1.007 68 T CB 1.519 70.328 68.868 -0.099 0.000 1.156 68 T HN 0.745 nan 8.240 nan 0.000 0.490 69 E N 2.080 122.302 120.200 0.037 0.000 2.360 69 E HA 0.479 4.828 4.350 -0.001 0.000 0.269 69 E C -0.822 175.864 176.600 0.142 0.000 1.022 69 E CA -0.139 56.317 56.400 0.093 0.000 0.887 69 E CB 0.569 30.301 29.700 0.054 0.000 0.990 69 E HN 0.432 nan 8.360 nan 0.000 0.426 70 F N -1.132 118.704 119.950 -0.190 0.000 2.654 70 F HA 0.432 4.958 4.527 -0.002 0.000 0.308 70 F C -1.151 174.515 175.800 -0.223 0.000 1.108 70 F CA -1.128 56.710 58.000 -0.270 0.000 0.957 70 F CB 1.238 39.832 39.000 -0.677 0.000 1.309 70 F HN 0.051 nan 8.300 nan 0.000 0.446 71 T N 4.172 118.485 114.554 -0.401 0.000 2.772 71 T HA 0.521 4.871 4.350 -0.001 0.000 0.288 71 T C -2.835 171.657 174.700 -0.347 0.000 0.994 71 T CA -1.269 60.563 62.100 -0.446 0.000 0.951 71 T CB 1.305 70.082 68.868 -0.151 0.000 0.933 71 T HN 0.364 nan 8.240 nan 0.000 0.447 72 P HA 0.277 nan 4.420 nan 0.000 0.276 72 P C -0.078 177.292 177.300 0.116 0.000 1.235 72 P CA -0.259 62.838 63.100 -0.004 0.000 0.772 72 P CB 0.521 32.264 31.700 0.072 0.000 0.871 73 T N -1.500 113.193 114.554 0.231 0.000 2.883 73 T HA 0.335 4.685 4.350 -0.001 0.000 0.284 73 T C 0.993 175.796 174.700 0.171 0.000 1.041 73 T CA -0.618 61.575 62.100 0.155 0.000 1.007 73 T CB 1.308 70.248 68.868 0.120 0.000 1.220 73 T HN 0.244 nan 8.240 nan 0.000 0.552 74 E N 0.152 120.418 120.200 0.111 0.000 2.077 74 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 74 E C 1.901 178.557 176.600 0.094 0.000 0.989 74 E CA 1.950 58.405 56.400 0.092 0.000 0.800 74 E CB -0.146 29.588 29.700 0.057 0.000 0.746 74 E HN 0.866 nan 8.360 nan 0.000 0.452 75 T N -1.328 113.277 114.554 0.085 0.000 3.037 75 T HA 0.050 4.400 4.350 -0.001 0.000 0.251 75 T C 0.498 175.236 174.700 0.063 0.000 1.079 75 T CA -0.197 61.939 62.100 0.060 0.000 1.067 75 T CB 0.190 69.080 68.868 0.037 0.000 0.948 75 T HN -0.146 nan 8.240 nan 0.000 0.496 76 D N 3.888 124.345 120.400 0.096 0.000 2.317 76 D HA 0.256 4.896 4.640 -0.001 0.000 0.252 76 D C 0.316 176.645 176.300 0.048 0.000 1.174 76 D CA 0.260 54.277 54.000 0.027 0.000 0.866 76 D CB 1.513 42.330 40.800 0.030 0.000 1.127 76 D HN 0.446 nan 8.370 nan 0.000 0.467 77 T N 0.249 114.776 114.554 -0.046 0.000 2.875 77 T HA 0.506 4.856 4.350 -0.001 0.000 0.284 77 T C -0.490 174.157 174.700 -0.088 0.000 0.995 77 T CA -0.603 61.547 62.100 0.083 0.000 1.060 77 T CB 0.706 69.646 68.868 0.120 0.000 0.967 77 T HN 0.157 nan 8.240 nan 0.000 0.476 78 Y N 0.882 121.397 120.300 0.359 0.000 2.393 78 Y HA 0.694 5.243 4.550 -0.002 0.000 0.341 78 Y C 0.353 176.385 175.900 0.219 0.000 0.988 78 Y CA -0.809 57.423 58.100 0.220 0.000 1.078 78 Y CB 2.274 40.779 38.460 0.074 0.000 1.203 78 Y HN 1.169 nan 8.280 nan 0.000 0.453 79 A N 1.132 124.049 122.820 0.161 0.000 2.587 79 A HA 0.703 5.022 4.320 -0.001 0.000 0.293 79 A C -1.831 175.703 177.584 -0.085 0.000 1.087 79 A CA -0.722 51.270 52.037 -0.075 0.000 0.692 79 A CB 1.297 20.001 19.000 -0.494 0.000 1.291 79 A HN 0.812 nan 8.150 nan 0.000 0.407 80 c N 1.136 119.663 118.600 -0.122 0.000 2.340 80 c HA 0.786 5.356 4.570 -0.001 0.000 0.323 80 c C 0.006 174.021 174.090 -0.124 0.000 1.260 80 c CA -0.463 55.808 56.329 -0.097 0.000 1.464 80 c CB 0.025 42.501 42.510 -0.057 0.000 2.156 80 c HN 0.883 nan 8.230 nan 0.000 0.476 81 R N 4.715 125.146 120.500 -0.114 0.000 2.338 81 R HA 0.756 5.096 4.340 -0.001 0.000 0.317 81 R C -1.565 174.677 176.300 -0.097 0.000 0.968 81 R CA -0.298 55.737 56.100 -0.109 0.000 0.849 81 R CB 1.209 31.450 30.300 -0.098 0.000 1.128 81 R HN 0.630 nan 8.270 nan 0.000 0.448 82 V N 3.427 123.283 119.914 -0.096 0.000 2.487 82 V HA 0.524 4.643 4.120 -0.001 0.000 0.298 82 V C -0.176 175.869 176.094 -0.082 0.000 1.028 82 V CA -0.722 61.510 62.300 -0.114 0.000 0.860 82 V CB 1.365 33.096 31.823 -0.153 0.000 0.991 82 V HN 0.851 nan 8.190 nan 0.000 0.427 83 K N 2.880 123.235 120.400 -0.076 0.000 2.221 83 K HA 0.792 5.112 4.320 -0.001 0.000 0.258 83 K C -0.847 175.764 176.600 0.019 0.000 0.944 83 K CA -0.655 55.615 56.287 -0.029 0.000 0.823 83 K CB 1.598 34.081 32.500 -0.028 0.000 1.113 83 K HN 0.945 nan 8.250 nan 0.000 0.431 84 H N 0.300 119.323 119.070 -0.079 0.000 2.960 84 H HA 0.612 5.168 4.556 -0.000 0.000 0.338 84 H C 0.922 176.249 175.328 -0.002 0.000 1.261 84 H CA 0.056 56.070 56.048 -0.057 0.000 1.136 84 H CB 2.499 32.210 29.762 -0.085 0.000 1.875 84 H HN 0.598 nan 8.280 nan 0.000 0.550 85 A N 0.590 123.106 122.820 -0.507 0.000 1.929 85 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 85 A C 2.030 179.540 177.584 -0.124 0.000 1.176 85 A CA 1.609 53.483 52.037 -0.272 0.000 0.628 85 A CB -0.721 18.095 19.000 -0.308 0.000 0.816 85 A HN 0.624 nan 8.150 nan 0.000 0.444 86 S N -0.998 114.677 115.700 -0.042 0.000 2.595 86 S HA 0.184 4.653 4.470 -0.001 0.000 0.235 86 S C 0.545 175.187 174.600 0.070 0.000 0.974 86 S CA 0.355 58.604 58.200 0.082 0.000 0.942 86 S CB -0.511 62.829 63.200 0.234 0.000 0.766 86 S HN 0.450 nan 8.310 nan 0.000 0.536 87 M N 0.398 120.031 119.600 0.055 0.000 2.327 87 M HA 0.572 5.051 4.480 -0.001 0.000 0.298 87 M C 0.964 177.274 176.300 0.017 0.000 1.065 87 M CA -0.422 54.901 55.300 0.039 0.000 0.916 87 M CB 2.143 34.771 32.600 0.047 0.000 1.630 87 M HN 0.086 nan 8.290 nan 0.000 0.442 88 A N 3.203 126.030 122.820 0.013 0.000 1.829 88 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 88 A C 0.615 178.202 177.584 0.006 0.000 1.207 88 A CA 1.435 53.476 52.037 0.006 0.000 0.622 88 A CB -0.454 18.550 19.000 0.007 0.000 0.846 88 A HN 0.858 nan 8.150 nan 0.000 0.447 89 E N 0.287 120.491 120.200 0.008 0.000 2.250 89 E HA 0.551 4.900 4.350 -0.001 0.000 0.265 89 E C -2.776 173.826 176.600 0.004 0.000 1.033 89 E CA -2.502 53.901 56.400 0.005 0.000 0.888 89 E CB 0.074 29.777 29.700 0.006 0.000 1.151 89 E HN 0.205 nan 8.360 nan 0.000 0.412 90 P HA 0.105 nan 4.420 nan 0.000 0.274 90 P C -1.115 176.174 177.300 -0.018 0.000 1.237 90 P CA -0.468 62.623 63.100 -0.014 0.000 0.793 90 P CB 0.573 32.258 31.700 -0.024 0.000 0.977 91 K N 0.722 121.104 120.400 -0.030 0.000 2.235 91 K HA 0.419 4.739 4.320 -0.001 0.000 0.266 91 K C -0.942 175.623 176.600 -0.060 0.000 0.980 91 K CA -0.293 55.977 56.287 -0.030 0.000 0.849 91 K CB 0.635 33.121 32.500 -0.024 0.000 1.098 91 K HN 0.345 nan 8.250 nan 0.000 0.445 92 T N 3.129 117.641 114.554 -0.070 0.000 2.772 92 T HA 0.278 4.628 4.350 -0.001 0.000 0.288 92 T C -0.885 173.718 174.700 -0.163 0.000 0.994 92 T CA -0.511 61.490 62.100 -0.165 0.000 0.951 92 T CB 1.164 69.891 68.868 -0.235 0.000 0.933 92 T HN 0.227 nan 8.240 nan 0.000 0.447 93 V N 4.864 124.683 119.914 -0.157 0.000 2.370 93 V HA 0.395 4.514 4.120 -0.001 0.000 0.283 93 V C -0.807 175.233 176.094 -0.090 0.000 1.023 93 V CA -0.905 61.365 62.300 -0.049 0.000 0.857 93 V CB 0.734 32.574 31.823 0.028 0.000 0.985 93 V HN 0.792 nan 8.190 nan 0.000 0.443 94 Y N 2.534 122.893 120.300 0.098 0.000 2.299 94 Y HA 0.249 4.798 4.550 -0.001 0.000 0.326 94 Y C 0.153 176.175 175.900 0.204 0.000 1.164 94 Y CA -0.130 58.055 58.100 0.141 0.000 1.234 94 Y CB 0.818 39.340 38.460 0.103 0.000 1.219 94 Y HN 0.739 nan 8.280 nan 0.000 0.497 95 W N 5.197 126.631 121.300 0.223 0.000 2.308 95 W HA 0.155 4.817 4.660 0.003 0.000 0.324 95 W C -0.685 175.944 176.519 0.184 0.000 1.387 95 W CA -0.254 57.191 57.345 0.168 0.000 1.250 95 W CB 0.280 29.824 29.460 0.139 0.000 1.257 95 W HN 0.403 nan 8.180 nan 0.000 0.554 96 D N 6.204 126.401 120.400 -0.338 0.000 2.575 96 D HA 0.260 4.900 4.640 -0.001 0.000 0.250 96 D C 0.103 175.995 176.300 -0.680 0.000 1.279 96 D CA -0.570 53.149 54.000 -0.468 0.000 0.925 96 D CB 0.957 41.657 40.800 -0.166 0.000 1.261 96 D HN 0.453 nan 8.370 nan 0.000 0.567 97 R N 0.000 119.931 120.500 -0.948 0.000 2.786 97 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 97 R CA 0.000 55.755 56.100 -0.576 0.000 0.921 97 R CB 0.000 30.061 30.300 -0.398 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535