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 1z5l_1_D DATA FIRST_RESID 2 DATA SEQUENCE QKTPQIQVYS RHPPENGKPN ILNcYVTQFH PPHIEIQMLK NGKKIPKVEM 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 0.000 176.117 176.000 0.196 0.000 1.003 2 Q CA 0.000 55.936 55.803 0.221 0.000 1.022 2 Q CB 0.000 28.836 28.738 0.163 0.000 1.108 3 K N 1.680 122.227 120.400 0.245 0.000 2.206 3 K HA 0.398 4.719 4.320 0.002 0.000 0.264 3 K C -0.515 176.193 176.600 0.180 0.000 0.967 3 K CA -0.595 55.800 56.287 0.181 0.000 0.844 3 K CB 2.037 34.642 32.500 0.175 0.000 1.099 3 K HN 0.419 nan 8.250 nan 0.000 0.441 4 T N 4.648 119.280 114.554 0.130 0.000 2.779 4 T HA 0.186 4.537 4.350 0.002 0.000 0.296 4 T C -2.227 172.510 174.700 0.062 0.000 0.938 4 T CA -1.645 60.513 62.100 0.096 0.000 1.119 4 T CB 0.353 69.271 68.868 0.085 0.000 0.891 4 T HN 0.294 nan 8.240 nan 0.000 0.526 5 P HA 0.110 nan 4.420 nan 0.000 0.268 5 P C -0.621 176.695 177.300 0.027 0.000 1.205 5 P CA -0.226 62.891 63.100 0.028 0.000 0.771 5 P CB 0.578 32.179 31.700 -0.165 0.000 0.858 6 Q N 2.047 121.874 119.800 0.045 0.000 2.245 6 Q HA 0.537 4.878 4.340 0.002 0.000 0.256 6 Q C -0.787 175.228 176.000 0.024 0.000 0.942 6 Q CA -0.810 55.012 55.803 0.031 0.000 0.896 6 Q CB 0.907 29.660 28.738 0.025 0.000 1.272 6 Q HN 0.426 nan 8.270 nan 0.000 0.442 7 I N 2.653 123.248 120.570 0.042 0.000 2.498 7 I HA 0.303 4.474 4.170 0.002 0.000 0.290 7 I C -0.852 175.336 176.117 0.119 0.000 1.032 7 I CA -0.581 60.758 61.300 0.065 0.000 1.073 7 I CB 2.119 40.145 38.000 0.045 0.000 1.251 7 I HN 0.478 nan 8.210 nan 0.000 0.426 8 Q N 5.159 125.079 119.800 0.200 0.000 2.321 8 Q HA 0.616 4.958 4.340 0.002 0.000 0.270 8 Q C -1.359 174.872 176.000 0.385 0.000 1.032 8 Q CA -0.786 55.187 55.803 0.283 0.000 0.784 8 Q CB 3.378 32.290 28.738 0.289 0.000 1.264 8 Q HN 0.387 nan 8.270 nan 0.000 0.448 9 V N 3.737 123.850 119.914 0.333 0.000 2.459 9 V HA 0.629 4.750 4.120 0.002 0.000 0.295 9 V C -0.968 175.375 176.094 0.415 0.000 1.029 9 V CA -0.618 61.829 62.300 0.245 0.000 0.874 9 V CB 0.357 32.297 31.823 0.195 0.000 0.985 9 V HN 0.737 nan 8.190 nan 0.000 0.438 10 Y N 1.445 121.814 120.300 0.115 0.000 2.677 10 Y HA 0.745 5.296 4.550 0.002 0.000 0.334 10 Y C -0.572 175.336 175.900 0.014 0.000 1.196 10 Y CA -1.171 57.022 58.100 0.155 0.000 1.059 10 Y CB 1.381 39.904 38.460 0.106 0.000 1.315 10 Y HN 0.369 nan 8.280 nan 0.000 0.455 11 S N 1.040 116.865 115.700 0.208 0.000 2.617 11 S HA 0.413 4.885 4.470 0.002 0.000 0.283 11 S C 0.798 175.434 174.600 0.060 0.000 1.189 11 S CA -0.743 57.505 58.200 0.079 0.000 1.036 11 S CB 1.351 64.726 63.200 0.291 0.000 1.014 11 S HN 0.791 nan 8.310 nan 0.000 0.522 12 R N 1.281 121.736 120.500 -0.075 0.000 2.075 12 R HA 0.044 4.385 4.340 0.002 0.000 0.226 12 R C 0.090 176.179 176.300 -0.352 0.000 1.114 12 R CA 1.175 57.121 56.100 -0.257 0.000 0.972 12 R CB -0.199 29.833 30.300 -0.446 0.000 0.869 12 R HN 0.692 nan 8.270 nan 0.000 0.437 13 H N -0.633 118.483 119.070 0.077 0.000 2.676 13 H HA 0.356 4.913 4.556 0.002 0.000 0.352 13 H C -2.252 173.134 175.328 0.096 0.000 1.193 13 H CA -2.697 53.390 56.048 0.065 0.000 1.243 13 H CB 0.885 30.667 29.762 0.033 0.000 1.751 13 H HN -0.075 nan 8.280 nan 0.000 0.567 14 P HA 0.031 nan 4.420 nan 0.000 0.262 14 P C -2.389 175.010 177.300 0.165 0.000 1.199 14 P CA -0.808 62.391 63.100 0.165 0.000 0.763 14 P CB -0.290 31.479 31.700 0.115 0.000 0.790 15 P HA 0.155 nan 4.420 nan 0.000 0.276 15 P C -0.598 176.775 177.300 0.121 0.000 1.243 15 P CA 0.163 63.382 63.100 0.197 0.000 0.768 15 P CB 0.696 32.653 31.700 0.429 0.000 0.856 16 E N 3.173 123.401 120.200 0.048 0.000 2.256 16 E HA 0.236 4.587 4.350 0.002 0.000 0.268 16 E C -0.656 175.945 176.600 0.001 0.000 0.877 16 E CA -0.895 55.523 56.400 0.030 0.000 0.757 16 E CB 0.816 30.520 29.700 0.008 0.000 1.183 16 E HN 0.202 nan 8.360 nan 0.000 0.418 17 N N 2.407 121.122 118.700 0.026 0.000 2.356 17 N HA 0.105 4.847 4.740 0.002 0.000 0.252 17 N C 0.963 176.468 175.510 -0.009 0.000 1.241 17 N CA 1.614 54.676 53.050 0.021 0.000 0.861 17 N CB 0.905 39.418 38.487 0.043 0.000 1.075 17 N HN 0.911 nan 8.380 nan 0.000 0.461 18 G N 0.859 109.646 108.800 -0.022 0.000 2.189 18 G HA2 -0.338 3.623 3.960 0.002 0.000 0.267 18 G HA3 -0.338 3.623 3.960 0.002 0.000 0.267 18 G C 0.234 175.099 174.900 -0.059 0.000 0.975 18 G CA 0.786 45.868 45.100 -0.031 0.000 0.644 18 G HN 0.675 nan 8.290 nan 0.000 0.537 19 K N 1.297 121.646 120.400 -0.086 0.000 2.293 19 K HA 0.541 4.862 4.320 0.002 0.000 0.267 19 K C -2.539 173.968 176.600 -0.156 0.000 1.010 19 K CA -2.355 53.873 56.287 -0.098 0.000 0.875 19 K CB 1.457 33.914 32.500 -0.072 0.000 1.106 19 K HN -0.061 nan 8.250 nan 0.000 0.450 20 P HA -0.042 nan 4.420 nan 0.000 0.258 20 P C -1.016 176.219 177.300 -0.108 0.000 1.172 20 P CA 0.241 63.264 63.100 -0.128 0.000 0.762 20 P CB 0.468 32.126 31.700 -0.069 0.000 0.764 21 N N 2.800 121.423 118.700 -0.128 0.000 3.343 21 N HA 0.572 5.313 4.740 0.002 0.000 0.330 21 N C -1.273 174.366 175.510 0.214 0.000 1.560 21 N CA -0.665 52.422 53.050 0.062 0.000 0.752 21 N CB 1.345 39.791 38.487 -0.069 0.000 1.863 21 N HN 0.094 nan 8.380 nan 0.000 0.636 22 I N 1.397 122.132 120.570 0.274 0.000 2.569 22 I HA 0.336 4.507 4.170 0.002 0.000 0.290 22 I C -1.123 174.941 176.117 -0.090 0.000 1.088 22 I CA -0.771 60.607 61.300 0.131 0.000 1.047 22 I CB 2.498 40.512 38.000 0.023 0.000 1.237 22 I HN 0.281 nan 8.210 nan 0.000 0.421 23 L N 6.996 127.917 121.223 -0.502 0.000 2.296 23 L HA 0.541 4.882 4.340 0.002 0.000 0.286 23 L C -0.686 175.846 176.870 -0.562 0.000 1.023 23 L CA -0.105 54.181 54.840 -0.924 0.000 0.812 23 L CB 0.944 41.922 42.059 -1.801 0.000 1.223 23 L HN 0.473 nan 8.230 nan 0.000 0.421 24 N N 3.341 121.662 118.700 -0.631 0.000 2.417 24 N HA 0.397 5.138 4.740 0.002 0.000 0.300 24 N C -1.274 173.932 175.510 -0.507 0.000 1.102 24 N CA -0.342 52.359 53.050 -0.581 0.000 0.886 24 N CB 1.940 39.844 38.487 -0.972 0.000 1.203 24 N HN 0.590 nan 8.380 nan 0.000 0.496 25 c N 3.359 121.837 118.600 -0.203 0.000 2.356 25 c HA 0.379 4.950 4.570 0.002 0.000 0.324 25 c C -1.056 173.136 174.090 0.170 0.000 1.167 25 c CA -0.753 55.561 56.329 -0.026 0.000 1.420 25 c CB -1.333 41.153 42.510 -0.040 0.000 2.036 25 c HN 0.653 nan 8.230 nan 0.000 0.435 26 Y N 6.076 126.467 120.300 0.151 0.000 2.404 26 Y HA 0.611 5.162 4.550 0.003 0.000 0.344 26 Y C -0.391 175.623 175.900 0.190 0.000 0.970 26 Y CA -0.574 57.658 58.100 0.220 0.000 1.180 26 Y CB 1.088 39.752 38.460 0.340 0.000 1.138 26 Y HN 0.547 nan 8.280 nan 0.000 0.510 27 V N 6.555 126.500 119.914 0.052 0.000 2.370 27 V HA 0.586 4.708 4.120 0.002 0.000 0.283 27 V C 0.025 176.161 176.094 0.070 0.000 1.023 27 V CA -0.424 61.895 62.300 0.031 0.000 0.857 27 V CB 0.976 32.830 31.823 0.050 0.000 0.985 27 V HN 0.853 nan 8.190 nan 0.000 0.443 28 T N 0.979 115.545 114.554 0.020 0.000 2.831 28 T HA 0.639 4.990 4.350 0.002 0.000 0.287 28 T C -0.055 174.741 174.700 0.161 0.000 1.070 28 T CA -0.572 61.544 62.100 0.028 0.000 1.010 28 T CB 1.791 70.508 68.868 -0.252 0.000 1.264 28 T HN 0.408 nan 8.240 nan 0.000 0.532 29 Q N -0.929 118.911 119.800 0.066 0.000 2.493 29 Q HA -0.124 4.217 4.340 0.002 0.000 0.260 29 Q C -0.524 175.554 176.000 0.130 0.000 0.905 29 Q CA 1.098 56.945 55.803 0.072 0.000 1.140 29 Q CB -2.452 26.326 28.738 0.067 0.000 1.435 29 Q HN 0.750 nan 8.270 nan 0.000 0.581 30 F N -2.049 117.931 119.950 0.050 0.000 2.497 30 F HA 0.900 5.428 4.527 0.002 0.000 0.331 30 F C -0.028 175.891 175.800 0.197 0.000 1.060 30 F CA -0.875 57.102 58.000 -0.038 0.000 0.989 30 F CB 1.569 40.342 39.000 -0.379 0.000 1.245 30 F HN 0.056 nan 8.300 nan 0.000 0.486 31 H N 0.835 120.066 119.070 0.268 0.000 3.153 31 H HA 0.281 4.838 4.556 0.002 0.000 0.323 31 H C -3.289 172.276 175.328 0.394 0.000 1.096 31 H CA -1.335 54.876 56.048 0.272 0.000 1.385 31 H CB 2.761 32.641 29.762 0.197 0.000 2.027 31 H HN 0.492 nan 8.280 nan 0.000 0.499 32 P HA 0.221 nan 4.420 nan 0.000 0.279 32 P C -2.286 174.782 177.300 -0.386 0.000 1.276 32 P CA -1.529 61.174 63.100 -0.662 0.000 0.801 32 P CB 0.484 31.862 31.700 -0.537 0.000 1.127 33 P HA -0.088 nan 4.420 nan 0.000 0.239 33 P C -0.110 176.952 177.300 -0.397 0.000 1.184 33 P CA 1.173 63.705 63.100 -0.947 0.000 0.760 33 P CB -0.349 30.396 31.700 -1.592 0.000 0.884 34 H N 0.532 119.578 119.070 -0.040 0.000 2.604 34 H HA 0.494 5.052 4.556 0.002 0.000 0.306 34 H C 0.252 175.592 175.328 0.020 0.000 1.075 34 H CA -0.399 55.626 56.048 -0.038 0.000 1.357 34 H CB 1.277 30.980 29.762 -0.098 0.000 1.426 34 H HN 0.106 nan 8.280 nan 0.000 0.470 35 I N 2.065 122.678 120.570 0.071 0.000 2.842 35 I HA 0.134 4.305 4.170 0.002 0.000 0.297 35 I C -1.247 174.841 176.117 -0.048 0.000 1.380 35 I CA -0.758 60.520 61.300 -0.036 0.000 1.018 35 I CB 2.900 40.709 38.000 -0.318 0.000 1.311 35 I HN 0.462 nan 8.210 nan 0.000 0.439 36 E N 6.972 127.135 120.200 -0.061 0.000 2.176 36 E HA 0.629 4.981 4.350 0.002 0.000 0.267 36 E C -1.808 174.750 176.600 -0.069 0.000 0.893 36 E CA -0.260 56.108 56.400 -0.052 0.000 0.761 36 E CB 1.362 31.039 29.700 -0.038 0.000 1.133 36 E HN 0.461 nan 8.360 nan 0.000 0.409 37 I N 4.081 124.615 120.570 -0.061 0.000 2.465 37 I HA 0.348 4.520 4.170 0.002 0.000 0.291 37 I C -0.457 175.629 176.117 -0.052 0.000 1.014 37 I CA -0.675 60.588 61.300 -0.062 0.000 1.093 37 I CB 1.846 39.812 38.000 -0.056 0.000 1.267 37 I HN 0.485 nan 8.210 nan 0.000 0.431 38 Q N 6.473 126.239 119.800 -0.055 0.000 2.347 38 Q HA 0.654 4.996 4.340 0.002 0.000 0.271 38 Q C -1.257 174.705 176.000 -0.063 0.000 1.064 38 Q CA -0.738 55.033 55.803 -0.053 0.000 0.800 38 Q CB 3.324 32.034 28.738 -0.047 0.000 1.304 38 Q HN 0.537 nan 8.270 nan 0.000 0.438 39 M N 2.865 122.427 119.600 -0.063 0.000 2.336 39 M HA 0.531 5.012 4.480 0.002 0.000 0.342 39 M C -1.049 175.226 176.300 -0.041 0.000 1.128 39 M CA -0.572 54.688 55.300 -0.066 0.000 1.016 39 M CB 1.244 33.791 32.600 -0.088 0.000 1.665 39 M HN 0.364 nan 8.290 nan 0.000 0.445 40 L N 2.339 123.538 121.223 -0.041 0.000 2.346 40 L HA 0.622 4.964 4.340 0.002 0.000 0.274 40 L C -0.377 176.484 176.870 -0.014 0.000 1.007 40 L CA -0.733 54.088 54.840 -0.032 0.000 0.818 40 L CB 1.905 43.924 42.059 -0.066 0.000 1.284 40 L HN 0.609 nan 8.230 nan 0.000 0.424 41 K N 2.521 122.895 120.400 -0.043 0.000 2.358 41 K HA 0.295 4.617 4.320 0.002 0.000 0.260 41 K C -0.483 176.037 176.600 -0.133 0.000 0.956 41 K CA -0.512 55.662 56.287 -0.188 0.000 0.834 41 K CB 0.809 33.240 32.500 -0.114 0.000 1.102 41 K HN 0.654 nan 8.250 nan 0.000 0.431 42 N N 3.017 121.628 118.700 -0.148 0.000 2.727 42 N HA -0.214 4.527 4.740 0.002 0.000 0.249 42 N C 0.549 176.065 175.510 0.010 0.000 1.048 42 N CA 1.482 54.507 53.050 -0.042 0.000 0.714 42 N CB -1.325 37.132 38.487 -0.050 0.000 0.959 42 N HN 1.103 nan 8.380 nan 0.000 0.544 43 G N -1.873 106.950 108.800 0.039 0.000 2.189 43 G HA2 -0.367 3.595 3.960 0.002 0.000 0.267 43 G HA3 -0.367 3.595 3.960 0.002 0.000 0.267 43 G C 0.006 174.913 174.900 0.011 0.000 0.975 43 G CA 1.042 46.169 45.100 0.045 0.000 0.644 43 G HN 0.410 nan 8.290 nan 0.000 0.537 44 K N 0.406 120.803 120.400 -0.005 0.000 2.221 44 K HA 0.425 4.746 4.320 0.002 0.000 0.258 44 K C 0.269 176.863 176.600 -0.011 0.000 0.944 44 K CA -0.934 55.349 56.287 -0.006 0.000 0.823 44 K CB 1.773 34.271 32.500 -0.004 0.000 1.113 44 K HN 0.251 nan 8.250 nan 0.000 0.431 45 K N 2.713 123.106 120.400 -0.010 0.000 2.484 45 K HA 0.087 4.409 4.320 0.002 0.000 0.280 45 K C -0.180 176.417 176.600 -0.006 0.000 1.013 45 K CA 0.056 56.335 56.287 -0.013 0.000 1.029 45 K CB 0.301 32.792 32.500 -0.015 0.000 0.902 45 K HN 0.491 nan 8.250 nan 0.000 0.481 46 I N 7.883 128.450 120.570 -0.005 0.000 2.312 46 I HA 0.092 4.264 4.170 0.002 0.000 0.291 46 I C -1.545 174.565 176.117 -0.011 0.000 1.031 46 I CA -2.080 59.223 61.300 0.004 0.000 1.293 46 I CB 1.354 39.364 38.000 0.018 0.000 1.403 46 I HN 0.600 nan 8.210 nan 0.000 0.484 47 P HA -0.138 nan 4.420 nan 0.000 0.213 47 P C 0.485 177.771 177.300 -0.024 0.000 1.170 47 P CA 0.900 63.992 63.100 -0.014 0.000 0.889 47 P CB 0.152 31.848 31.700 -0.006 0.000 0.782 48 K N 0.891 121.278 120.400 -0.020 0.000 2.199 48 K HA 0.191 4.512 4.320 0.002 0.000 0.226 48 K C -1.081 175.476 176.600 -0.070 0.000 1.237 48 K CA -0.068 56.198 56.287 -0.035 0.000 1.170 48 K CB -0.847 31.640 32.500 -0.023 0.000 1.418 48 K HN -0.144 nan 8.250 nan 0.000 0.255 49 V N 3.049 122.907 119.914 -0.094 0.000 2.378 49 V HA 0.212 4.333 4.120 0.002 0.000 0.288 49 V C -0.329 175.645 176.094 -0.200 0.000 1.016 49 V CA -0.907 61.304 62.300 -0.149 0.000 0.840 49 V CB 1.433 33.191 31.823 -0.109 0.000 0.994 49 V HN 0.515 nan 8.190 nan 0.000 0.431 50 E N 4.337 124.308 120.200 -0.382 0.000 2.277 50 E HA 0.620 4.971 4.350 0.002 0.000 0.274 50 E C -0.588 175.815 176.600 -0.329 0.000 1.022 50 E CA -0.315 55.833 56.400 -0.421 0.000 0.853 50 E CB 1.160 30.480 29.700 -0.634 0.000 1.086 50 E HN 0.475 nan 8.360 nan 0.000 0.397 51 M N 1.808 121.342 119.600 -0.110 0.000 2.326 51 M HA 0.285 4.766 4.480 0.002 0.000 0.306 51 M C -0.299 176.048 176.300 0.078 0.000 1.054 51 M CA -0.883 54.420 55.300 0.005 0.000 0.922 51 M CB 1.680 34.286 32.600 0.010 0.000 1.632 51 M HN 0.602 nan 8.290 nan 0.000 0.436 52 S N 1.223 117.005 115.700 0.136 0.000 2.596 52 S HA 0.239 4.711 4.470 0.002 0.000 0.260 52 S C -0.173 174.488 174.600 0.102 0.000 1.336 52 S CA -0.554 57.728 58.200 0.137 0.000 0.993 52 S CB 0.598 63.905 63.200 0.177 0.000 0.923 52 S HN 0.610 nan 8.310 nan 0.000 0.567 53 D N 1.016 121.464 120.400 0.081 0.000 2.382 53 D HA 0.144 4.785 4.640 0.002 0.000 0.245 53 D C 0.248 176.581 176.300 0.055 0.000 1.120 53 D CA -0.058 53.979 54.000 0.061 0.000 0.890 53 D CB 0.402 41.228 40.800 0.043 0.000 1.201 53 D HN 0.621 nan 8.370 nan 0.000 0.433 54 M N 1.896 121.535 119.600 0.066 0.000 2.251 54 M HA 0.039 4.520 4.480 0.002 0.000 0.343 54 M C -0.120 176.168 176.300 -0.020 0.000 1.245 54 M CA 0.655 55.998 55.300 0.072 0.000 1.061 54 M CB 0.359 33.038 32.600 0.132 0.000 1.723 54 M HN 0.218 nan 8.290 nan 0.000 0.449 55 S N 3.806 119.353 115.700 -0.255 0.000 2.720 55 S HA 0.925 5.396 4.470 0.002 0.000 0.287 55 S C -1.423 172.743 174.600 -0.723 0.000 1.168 55 S CA -0.815 57.070 58.200 -0.525 0.000 0.832 55 S CB 0.814 63.638 63.200 -0.628 0.000 1.166 55 S HN 0.724 nan 8.310 nan 0.000 0.493 56 F N -0.429 119.125 119.950 -0.659 0.000 2.650 56 F HA 0.893 5.422 4.527 0.002 0.000 0.320 56 F C -0.233 175.509 175.800 -0.097 0.000 1.091 56 F CA -0.837 56.822 58.000 -0.570 0.000 0.962 56 F CB 0.958 39.373 39.000 -0.974 0.000 1.363 56 F HN 0.419 nan 8.300 nan 0.000 0.482 57 S N 0.375 116.200 115.700 0.209 0.000 2.745 57 S HA 0.299 4.771 4.470 0.002 0.000 0.292 57 S C 0.843 175.385 174.600 -0.095 0.000 1.127 57 S CA -0.601 57.655 58.200 0.093 0.000 1.007 57 S CB 1.553 64.793 63.200 0.067 0.000 1.165 57 S HN 0.752 nan 8.310 nan 0.000 0.544 58 K N 1.966 122.273 120.400 -0.156 0.000 2.044 58 K HA -0.172 4.149 4.320 0.002 0.000 0.210 58 K C 1.260 177.654 176.600 -0.344 0.000 1.049 58 K CA 2.144 58.276 56.287 -0.257 0.000 0.927 58 K CB -0.386 32.010 32.500 -0.173 0.000 0.713 58 K HN 0.678 nan 8.250 nan 0.000 0.443 59 D N -2.004 118.295 120.400 -0.169 0.000 2.336 59 D HA -0.139 4.503 4.640 0.002 0.000 0.229 59 D C -0.089 176.246 176.300 0.058 0.000 1.061 59 D CA 0.358 54.322 54.000 -0.061 0.000 0.875 59 D CB -0.367 40.434 40.800 0.002 0.000 0.904 59 D HN 0.501 nan 8.370 nan 0.000 0.525 60 W N 0.291 121.563 121.300 -0.047 0.000 1.628 60 W HA -0.279 4.383 4.660 0.002 0.000 0.245 60 W C 0.496 176.822 176.519 -0.323 0.000 0.995 60 W CA 0.613 57.826 57.345 -0.219 0.000 0.424 60 W CB -2.420 26.860 29.460 -0.299 0.000 2.004 60 W HN 0.203 nan 8.180 nan 0.000 1.271 61 S N 0.600 116.304 115.700 0.007 0.000 2.580 61 S HA 0.621 5.092 4.470 0.002 0.000 0.274 61 S C -0.236 174.287 174.600 -0.128 0.000 1.329 61 S CA -0.649 57.544 58.200 -0.012 0.000 1.036 61 S CB 0.924 64.143 63.200 0.031 0.000 0.919 61 S HN 0.052 nan 8.310 nan 0.000 0.515 62 F N 1.810 121.568 119.950 -0.320 0.000 2.371 62 F HA 0.574 5.102 4.527 0.002 0.000 0.329 62 F C 0.267 175.701 175.800 -0.611 0.000 1.107 62 F CA -0.509 57.157 58.000 -0.557 0.000 1.137 62 F CB 0.833 39.297 39.000 -0.892 0.000 1.214 62 F HN 0.771 nan 8.300 nan 0.000 0.536 63 Y N 0.729 120.971 120.300 -0.098 0.000 2.615 63 Y HA 0.837 5.388 4.550 0.002 0.000 0.341 63 Y C -1.539 174.507 175.900 0.244 0.000 1.089 63 Y CA -2.007 56.130 58.100 0.063 0.000 1.049 63 Y CB 1.583 40.042 38.460 -0.001 0.000 1.296 63 Y HN 0.627 nan 8.280 nan 0.000 0.470 64 I N 2.180 123.044 120.570 0.489 0.000 2.828 64 I HA 0.557 4.728 4.170 0.002 0.000 0.295 64 I C -2.384 173.999 176.117 0.443 0.000 1.459 64 I CA -1.050 60.488 61.300 0.397 0.000 1.015 64 I CB 2.237 40.418 38.000 0.302 0.000 1.345 64 I HN 0.872 nan 8.210 nan 0.000 0.449 65 L N 6.984 128.440 121.223 0.388 0.000 2.341 65 L HA 0.950 5.292 4.340 0.002 0.000 0.278 65 L C -0.821 176.175 176.870 0.211 0.000 1.005 65 L CA 0.029 55.071 54.840 0.336 0.000 0.818 65 L CB 1.578 43.813 42.059 0.293 0.000 1.259 65 L HN 0.702 nan 8.230 nan 0.000 0.418 66 A N 3.101 126.001 122.820 0.133 0.000 2.340 66 A HA 0.853 5.174 4.320 0.002 0.000 0.331 66 A C -1.425 176.169 177.584 0.018 0.000 1.140 66 A CA -0.302 51.749 52.037 0.024 0.000 0.801 66 A CB 0.744 19.729 19.000 -0.025 0.000 1.234 66 A HN 1.032 nan 8.150 nan 0.000 0.469 67 H N -1.619 117.398 119.070 -0.089 0.000 3.046 67 H HA 0.839 5.397 4.556 0.002 0.000 0.361 67 H C -0.787 174.464 175.328 -0.127 0.000 1.235 67 H CA -0.208 55.749 56.048 -0.151 0.000 1.146 67 H CB 1.617 31.295 29.762 -0.140 0.000 1.859 67 H HN 0.641 nan 8.280 nan 0.000 0.548 68 T N 0.455 114.954 114.554 -0.092 0.000 2.843 68 T HA 0.284 4.635 4.350 0.002 0.000 0.302 68 T C -1.244 173.447 174.700 -0.015 0.000 1.232 68 T CA -0.878 61.169 62.100 -0.088 0.000 1.009 68 T CB 1.532 70.327 68.868 -0.122 0.000 1.254 68 T HN 0.742 nan 8.240 nan 0.000 0.504 69 E N 2.016 122.240 120.200 0.040 0.000 2.290 69 E HA 0.491 4.842 4.350 0.002 0.000 0.277 69 E C -0.778 175.916 176.600 0.157 0.000 1.035 69 E CA -0.286 56.172 56.400 0.097 0.000 0.873 69 E CB 0.525 30.267 29.700 0.070 0.000 1.029 69 E HN 0.417 nan 8.360 nan 0.000 0.419 70 F N -0.291 119.558 119.950 -0.170 0.000 2.643 70 F HA 0.567 5.095 4.527 0.002 0.000 0.314 70 F C -0.920 174.767 175.800 -0.189 0.000 1.096 70 F CA -1.520 56.341 58.000 -0.231 0.000 0.953 70 F CB 1.439 40.098 39.000 -0.568 0.000 1.345 70 F HN 0.144 nan 8.300 nan 0.000 0.468 71 T N 2.444 116.745 114.554 -0.423 0.000 2.934 71 T HA 0.531 4.883 4.350 0.002 0.000 0.328 71 T C -3.077 171.377 174.700 -0.410 0.000 1.068 71 T CA -1.913 59.898 62.100 -0.483 0.000 1.018 71 T CB 0.865 69.625 68.868 -0.181 0.000 1.009 71 T HN 0.578 nan 8.240 nan 0.000 0.471 72 P HA 0.206 nan 4.420 nan 0.000 0.260 72 P C -0.232 177.117 177.300 0.082 0.000 1.172 72 P CA 0.284 63.301 63.100 -0.138 0.000 0.760 72 P CB 0.551 32.218 31.700 -0.055 0.000 0.773 73 T N 1.740 116.437 114.554 0.240 0.000 2.907 73 T HA 0.219 4.570 4.350 0.002 0.000 0.290 73 T C 0.979 175.794 174.700 0.191 0.000 1.066 73 T CA -0.522 61.680 62.100 0.170 0.000 1.012 73 T CB 1.442 70.400 68.868 0.149 0.000 1.184 73 T HN 0.398 nan 8.240 nan 0.000 0.522 74 E N 0.152 120.424 120.200 0.120 0.000 2.463 74 E HA 0.047 4.398 4.350 0.002 0.000 0.193 74 E C 0.887 177.534 176.600 0.079 0.000 1.041 74 E CA 0.212 56.669 56.400 0.094 0.000 0.879 74 E CB -0.284 29.452 29.700 0.060 0.000 0.997 74 E HN 0.718 nan 8.360 nan 0.000 0.478 75 T N -2.944 111.663 114.554 0.088 0.000 3.016 75 T HA 0.181 4.532 4.350 0.002 0.000 0.271 75 T C 0.098 174.833 174.700 0.057 0.000 0.968 75 T CA -0.463 61.673 62.100 0.060 0.000 0.891 75 T CB 0.391 69.286 68.868 0.044 0.000 1.149 75 T HN -0.115 nan 8.240 nan 0.000 0.524 76 D N 3.113 123.570 120.400 0.095 0.000 2.256 76 D HA 0.459 5.100 4.640 0.002 0.000 0.246 76 D C -0.186 176.149 176.300 0.057 0.000 1.042 76 D CA -0.081 53.931 54.000 0.019 0.000 0.841 76 D CB 2.184 42.988 40.800 0.007 0.000 1.223 76 D HN 0.385 nan 8.370 nan 0.000 0.470 77 T N -0.878 113.642 114.554 -0.056 0.000 2.888 77 T HA 0.633 4.984 4.350 0.002 0.000 0.284 77 T C -0.782 173.859 174.700 -0.099 0.000 1.017 77 T CA -0.625 61.546 62.100 0.118 0.000 1.022 77 T CB 0.881 69.869 68.868 0.199 0.000 1.013 77 T HN 0.201 nan 8.240 nan 0.000 0.465 78 Y N 0.506 121.060 120.300 0.424 0.000 2.425 78 Y HA 0.712 5.263 4.550 0.002 0.000 0.344 78 Y C 0.269 176.250 175.900 0.134 0.000 0.969 78 Y CA -0.894 57.343 58.100 0.229 0.000 1.052 78 Y CB 2.272 40.800 38.460 0.114 0.000 1.215 78 Y HN 1.179 nan 8.280 nan 0.000 0.451 79 A N 1.186 124.011 122.820 0.007 0.000 2.532 79 A HA 0.782 5.103 4.320 0.002 0.000 0.290 79 A C -1.690 175.792 177.584 -0.169 0.000 1.143 79 A CA -0.758 51.109 52.037 -0.284 0.000 0.728 79 A CB 1.420 19.880 19.000 -0.901 0.000 1.317 79 A HN 0.826 nan 8.150 nan 0.000 0.414 80 c N 0.616 119.116 118.600 -0.168 0.000 2.441 80 c HA 0.825 5.396 4.570 0.002 0.000 0.318 80 c C -0.138 173.885 174.090 -0.111 0.000 1.222 80 c CA -0.478 55.786 56.329 -0.107 0.000 1.474 80 c CB 0.518 42.993 42.510 -0.058 0.000 2.125 80 c HN 0.915 nan 8.230 nan 0.000 0.479 81 R N 4.368 124.812 120.500 -0.093 0.000 2.494 81 R HA 0.803 5.144 4.340 0.002 0.000 0.305 81 R C -1.772 174.491 176.300 -0.061 0.000 0.959 81 R CA -0.356 55.699 56.100 -0.074 0.000 0.864 81 R CB 1.510 31.769 30.300 -0.068 0.000 1.159 81 R HN 0.622 nan 8.270 nan 0.000 0.446 82 V N 4.887 124.768 119.914 -0.054 0.000 2.483 82 V HA 0.339 4.460 4.120 0.002 0.000 0.297 82 V C -0.464 175.602 176.094 -0.045 0.000 1.027 82 V CA -0.862 61.397 62.300 -0.068 0.000 0.855 82 V CB 1.798 33.562 31.823 -0.098 0.000 0.995 82 V HN 0.692 nan 8.190 nan 0.000 0.424 83 K N 4.358 124.732 120.400 -0.044 0.000 2.263 83 K HA 0.473 4.795 4.320 0.002 0.000 0.272 83 K C -0.928 175.680 176.600 0.013 0.000 1.033 83 K CA -0.451 55.825 56.287 -0.018 0.000 0.884 83 K CB 0.783 33.267 32.500 -0.027 0.000 1.107 83 K HN 0.791 nan 8.250 nan 0.000 0.460 84 H N 0.917 119.935 119.070 -0.087 0.000 2.851 84 H HA 0.233 4.790 4.556 0.002 0.000 0.372 84 H C 0.227 175.537 175.328 -0.030 0.000 1.158 84 H CA -0.194 55.805 56.048 -0.083 0.000 1.159 84 H CB 2.279 31.971 29.762 -0.117 0.000 1.757 84 H HN 0.655 nan 8.280 nan 0.000 0.546 85 A N 2.674 125.125 122.820 -0.614 0.000 2.024 85 A HA -0.143 4.179 4.320 0.002 0.000 0.220 85 A C 2.153 179.657 177.584 -0.132 0.000 1.164 85 A CA 1.846 53.687 52.037 -0.326 0.000 0.643 85 A CB -0.479 18.331 19.000 -0.316 0.000 0.806 85 A HN 0.624 nan 8.150 nan 0.000 0.451 86 S N -0.720 114.981 115.700 0.002 0.000 2.440 86 S HA -0.010 4.461 4.470 0.002 0.000 0.238 86 S C 0.744 175.412 174.600 0.113 0.000 1.010 86 S CA 0.979 59.285 58.200 0.177 0.000 0.972 86 S CB -0.347 63.080 63.200 0.378 0.000 0.774 86 S HN 0.594 nan 8.310 nan 0.000 0.501 87 M N -0.871 118.781 119.600 0.088 0.000 2.465 87 M HA 0.485 4.966 4.480 0.002 0.000 0.316 87 M C 0.999 177.315 176.300 0.028 0.000 1.121 87 M CA -0.545 54.790 55.300 0.059 0.000 0.934 87 M CB 1.847 34.486 32.600 0.066 0.000 1.692 87 M HN 0.010 nan 8.290 nan 0.000 0.444 88 A N 2.337 125.171 122.820 0.023 0.000 1.829 88 A HA -0.127 4.195 4.320 0.002 0.000 0.216 88 A C 0.751 178.340 177.584 0.009 0.000 1.207 88 A CA 1.741 53.785 52.037 0.012 0.000 0.622 88 A CB -0.491 18.517 19.000 0.014 0.000 0.846 88 A HN 0.895 nan 8.150 nan 0.000 0.447 89 E N -0.052 120.156 120.200 0.013 0.000 2.239 89 E HA 0.562 4.913 4.350 0.002 0.000 0.261 89 E C -2.817 173.790 176.600 0.012 0.000 1.016 89 E CA -2.396 54.010 56.400 0.010 0.000 0.882 89 E CB 0.391 30.099 29.700 0.014 0.000 1.190 89 E HN 0.129 nan 8.360 nan 0.000 0.415 90 P HA -0.001 nan 4.420 nan 0.000 0.268 90 P C -1.107 176.197 177.300 0.008 0.000 1.208 90 P CA -0.039 63.062 63.100 0.002 0.000 0.777 90 P CB 0.444 32.139 31.700 -0.007 0.000 0.875 91 K N 1.402 121.803 120.400 0.002 0.000 2.274 91 K HA 0.408 4.729 4.320 0.002 0.000 0.262 91 K C -1.029 175.568 176.600 -0.005 0.000 0.961 91 K CA -0.314 55.979 56.287 0.010 0.000 0.833 91 K CB 0.780 33.288 32.500 0.013 0.000 1.102 91 K HN 0.377 nan 8.250 nan 0.000 0.436 92 T N 2.640 117.198 114.554 0.006 0.000 2.786 92 T HA 0.229 4.581 4.350 0.002 0.000 0.283 92 T C -0.922 173.775 174.700 -0.006 0.000 0.992 92 T CA -0.711 61.365 62.100 -0.039 0.000 0.954 92 T CB 1.409 70.248 68.868 -0.049 0.000 0.934 92 T HN 0.404 nan 8.240 nan 0.000 0.440 93 V N 4.494 124.382 119.914 -0.044 0.000 2.448 93 V HA 0.596 4.717 4.120 0.002 0.000 0.295 93 V C -1.390 174.687 176.094 -0.027 0.000 1.025 93 V CA -0.820 61.502 62.300 0.037 0.000 0.859 93 V CB 0.621 32.490 31.823 0.077 0.000 0.988 93 V HN 0.815 nan 8.190 nan 0.000 0.431 94 Y N 4.982 125.346 120.300 0.107 0.000 2.359 94 Y HA 0.287 4.839 4.550 0.002 0.000 0.330 94 Y C 0.133 176.160 175.900 0.212 0.000 1.143 94 Y CA 0.355 58.545 58.100 0.150 0.000 1.318 94 Y CB 0.900 39.422 38.460 0.104 0.000 1.234 94 Y HN 0.894 nan 8.280 nan 0.000 0.522 95 W N 6.006 127.422 121.300 0.194 0.000 2.446 95 W HA 0.092 4.753 4.660 0.002 0.000 0.316 95 W C -0.308 176.334 176.519 0.206 0.000 1.376 95 W CA -0.800 56.644 57.345 0.165 0.000 1.300 95 W CB 0.234 29.771 29.460 0.128 0.000 1.351 95 W HN 0.410 nan 8.180 nan 0.000 0.530 96 D N 7.082 127.328 120.400 -0.256 0.000 2.365 96 D HA 0.021 4.662 4.640 0.002 0.000 0.237 96 D C 1.154 176.907 176.300 -0.910 0.000 1.190 96 D CA -0.301 53.459 54.000 -0.400 0.000 0.867 96 D CB 0.774 41.473 40.800 -0.168 0.000 1.050 96 D HN 0.517 nan 8.370 nan 0.000 0.491 97 R N 2.889 122.636 120.500 -1.255 0.000 2.480 97 R HA -0.158 4.183 4.340 0.002 0.000 0.223 97 R C -0.410 175.518 176.300 -0.621 0.000 1.355 97 R CA 0.428 55.564 56.100 -1.607 0.000 1.345 97 R CB -0.631 29.264 30.300 -0.676 0.000 0.752 97 R HN 0.384 nan 8.270 nan 0.000 0.503 98 D N -0.024 120.123 120.400 -0.421 0.000 3.084 98 D HA 0.156 4.797 4.640 0.002 0.000 0.294 98 D C 1.169 177.543 176.300 0.124 0.000 1.165 98 D CA 0.139 54.095 54.000 -0.073 0.000 1.008 98 D CB -0.190 40.566 40.800 -0.074 0.000 1.266 98 D HN 0.037 nan 8.370 nan 0.000 0.449 99 M N 0.000 119.690 119.600 0.151 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.490 55.300 0.316 0.000 0.988 99 M CB 0.000 32.794 32.600 0.323 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411