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 1rdp_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.103 62.100 0.004 0.000 1.349 1 T CB 0.000 68.873 68.868 0.008 0.000 0.612 2 P HA 0.299 nan 4.420 nan 0.000 0.269 2 P C 0.300 177.599 177.300 -0.001 0.000 1.215 2 P CA -0.303 62.797 63.100 -0.000 0.000 0.780 2 P CB 0.803 32.507 31.700 0.007 0.000 0.898 3 Q N 0.710 120.507 119.800 -0.006 0.000 2.398 3 Q HA 0.035 4.377 4.340 0.003 0.000 0.204 3 Q C 0.265 176.260 176.000 -0.008 0.000 0.932 3 Q CA 0.842 56.641 55.803 -0.007 0.000 0.916 3 Q CB -0.035 28.698 28.738 -0.008 0.000 1.024 3 Q HN 0.737 nan 8.270 nan 0.000 0.504 4 N N -1.970 116.724 118.700 -0.011 0.000 3.020 4 N HA 0.148 4.889 4.740 0.003 0.000 0.248 4 N C 0.078 175.575 175.510 -0.021 0.000 1.480 4 N CA -0.619 52.422 53.050 -0.016 0.000 0.874 4 N CB 0.231 38.707 38.487 -0.018 0.000 1.433 4 N HN -0.121 nan 8.380 nan 0.000 0.530 5 I N -0.420 120.132 120.570 -0.030 0.000 2.361 5 I HA -0.220 3.952 4.170 0.003 0.000 0.251 5 I C 1.016 177.102 176.117 -0.051 0.000 1.133 5 I CA 1.573 62.847 61.300 -0.045 0.000 1.413 5 I CB -0.104 37.861 38.000 -0.058 0.000 1.073 5 I HN 0.711 nan 8.210 nan 0.000 0.424 6 T N 0.605 115.132 114.554 -0.046 0.000 2.746 6 T HA -0.164 4.188 4.350 0.003 0.000 0.267 6 T C 1.425 176.102 174.700 -0.038 0.000 1.039 6 T CA 1.701 63.772 62.100 -0.048 0.000 1.142 6 T CB -0.299 68.544 68.868 -0.042 0.000 0.866 6 T HN 0.404 nan 8.240 nan 0.000 0.444 7 D N 0.919 121.303 120.400 -0.028 0.000 2.144 7 D HA 0.007 4.649 4.640 0.003 0.000 0.200 7 D C 2.057 178.350 176.300 -0.011 0.000 0.978 7 D CA 0.422 54.408 54.000 -0.023 0.000 0.833 7 D CB -0.496 40.292 40.800 -0.020 0.000 0.961 7 D HN 0.251 nan 8.370 nan 0.000 0.470 8 L N 0.182 121.407 121.223 0.004 0.000 2.012 8 L HA -0.200 4.142 4.340 0.003 0.000 0.210 8 L C 2.468 179.396 176.870 0.097 0.000 1.073 8 L CA 1.358 56.229 54.840 0.052 0.000 0.748 8 L CB -0.258 41.821 42.059 0.033 0.000 0.891 8 L HN 0.102 nan 8.230 nan 0.000 0.431 9 c N -0.081 118.524 118.600 0.009 0.000 2.413 9 c HA -0.153 4.419 4.570 0.003 0.000 0.277 9 c C 2.993 177.100 174.090 0.029 0.000 1.265 9 c CA 0.865 57.179 56.329 -0.024 0.000 1.752 9 c CB -1.109 41.336 42.510 -0.109 0.000 1.998 9 c HN 0.692 nan 8.230 nan 0.000 0.489 10 A N -0.418 122.396 122.820 -0.011 0.000 2.172 10 A HA -0.109 4.213 4.320 0.003 0.000 0.216 10 A C 1.883 179.412 177.584 -0.091 0.000 1.154 10 A CA 1.246 53.256 52.037 -0.045 0.000 0.701 10 A CB -0.545 18.425 19.000 -0.050 0.000 0.789 10 A HN 0.803 nan 8.150 nan 0.000 0.465 11 E N -1.664 118.475 120.200 -0.102 0.000 2.482 11 E HA 0.007 4.358 4.350 0.003 0.000 0.196 11 E C -0.823 175.412 176.600 -0.609 0.000 1.047 11 E CA 0.172 56.369 56.400 -0.337 0.000 0.869 11 E CB 0.025 29.481 29.700 -0.406 0.000 0.836 11 E HN 0.772 nan 8.360 nan 0.000 0.520 12 Y N -0.543 119.675 120.300 -0.138 0.000 2.485 12 Y HA 0.289 4.841 4.550 0.003 0.000 0.345 12 Y C 0.125 175.942 175.900 -0.139 0.000 0.998 12 Y CA -1.101 56.944 58.100 -0.091 0.000 1.059 12 Y CB 0.985 39.461 38.460 0.028 0.000 1.234 12 Y HN -0.087 nan 8.280 nan 0.000 0.461 13 H N 0.407 119.614 119.070 0.228 0.000 2.615 13 H HA 0.189 4.746 4.556 0.003 0.000 0.363 13 H C -0.104 175.362 175.328 0.231 0.000 1.148 13 H CA 0.236 56.386 56.048 0.170 0.000 1.401 13 H CB 0.214 30.052 29.762 0.126 0.000 1.461 13 H HN 0.692 nan 8.280 nan 0.000 0.588 14 N N -0.804 118.064 118.700 0.280 0.000 2.754 14 N HA -0.194 4.547 4.740 0.003 0.000 0.248 14 N C -0.950 174.654 175.510 0.156 0.000 1.093 14 N CA 0.727 53.906 53.050 0.214 0.000 0.699 14 N CB -0.922 37.722 38.487 0.262 0.000 1.016 14 N HN 0.744 nan 8.380 nan 0.000 0.552 15 T N -2.367 112.213 114.554 0.043 0.000 2.930 15 T HA 0.677 5.029 4.350 0.003 0.000 0.290 15 T C -0.564 174.063 174.700 -0.122 0.000 1.052 15 T CA -0.850 61.182 62.100 -0.113 0.000 1.017 15 T CB 2.799 71.533 68.868 -0.223 0.000 1.137 15 T HN 0.290 nan 8.240 nan 0.000 0.511 16 Q N 0.593 120.278 119.800 -0.193 0.000 2.482 16 Q HA 0.567 4.909 4.340 0.003 0.000 0.286 16 Q C -1.684 174.145 176.000 -0.285 0.000 1.007 16 Q CA -1.231 54.445 55.803 -0.213 0.000 0.801 16 Q CB 1.554 30.160 28.738 -0.220 0.000 1.455 16 Q HN 0.565 nan 8.270 nan 0.000 0.398 17 I N 2.063 122.482 120.570 -0.251 0.000 2.353 17 I HA 0.317 4.489 4.170 0.003 0.000 0.293 17 I C -0.516 175.433 176.117 -0.279 0.000 0.992 17 I CA -0.402 60.764 61.300 -0.224 0.000 1.268 17 I CB 0.882 38.806 38.000 -0.128 0.000 1.387 17 I HN 0.693 nan 8.210 nan 0.000 0.478 18 H N 3.382 122.427 119.070 -0.042 0.000 2.476 18 H HA 0.339 4.897 4.556 0.003 0.000 0.328 18 H C -0.309 174.955 175.328 -0.108 0.000 1.073 18 H CA -0.378 55.650 56.048 -0.033 0.000 1.229 18 H CB 1.326 31.101 29.762 0.022 0.000 1.432 18 H HN 0.407 nan 8.280 nan 0.000 0.477 19 T N 5.602 120.178 114.554 0.036 0.000 2.781 19 T HA 0.096 4.448 4.350 0.003 0.000 0.305 19 T C 0.739 175.390 174.700 -0.081 0.000 1.001 19 T CA -0.563 61.515 62.100 -0.037 0.000 0.950 19 T CB 0.559 69.414 68.868 -0.023 0.000 0.955 19 T HN 0.308 nan 8.240 nan 0.000 0.471 20 L N 2.097 123.217 121.223 -0.172 0.000 2.269 20 L HA 0.265 4.606 4.340 0.003 0.000 0.200 20 L C 1.183 177.974 176.870 -0.132 0.000 1.069 20 L CA 0.651 55.330 54.840 -0.268 0.000 0.804 20 L CB -1.144 40.511 42.059 -0.673 0.000 0.987 20 L HN 0.631 nan 8.230 nan 0.000 0.468 21 N N 2.030 120.681 118.700 -0.082 0.000 2.699 21 N HA -0.218 4.524 4.740 0.003 0.000 0.256 21 N C -0.354 175.170 175.510 0.024 0.000 0.993 21 N CA 0.987 54.026 53.050 -0.018 0.000 0.759 21 N CB -0.827 37.652 38.487 -0.012 0.000 0.906 21 N HN 0.442 nan 8.380 nan 0.000 0.541 22 D N -0.483 119.958 120.400 0.069 0.000 2.655 22 D HA 0.234 4.876 4.640 0.003 0.000 0.229 22 D C -0.574 175.909 176.300 0.305 0.000 1.229 22 D CA -0.671 53.434 54.000 0.175 0.000 0.807 22 D CB 1.177 42.108 40.800 0.219 0.000 1.514 22 D HN 0.201 nan 8.370 nan 0.000 0.444 23 K N 1.176 121.730 120.400 0.255 0.000 2.180 23 K HA 0.401 4.723 4.320 0.003 0.000 0.251 23 K C 0.135 176.902 176.600 0.277 0.000 1.014 23 K CA -0.485 55.939 56.287 0.229 0.000 0.913 23 K CB 0.742 33.306 32.500 0.106 0.000 1.008 23 K HN 0.372 nan 8.250 nan 0.000 0.490 24 I N 2.271 122.908 120.570 0.112 0.000 2.556 24 I HA -0.041 4.131 4.170 0.003 0.000 0.284 24 I C 0.865 177.054 176.117 0.120 0.000 1.114 24 I CA -0.209 61.005 61.300 -0.143 0.000 1.418 24 I CB 0.323 38.319 38.000 -0.008 0.000 1.394 24 I HN 0.683 nan 8.210 nan 0.000 0.552 25 F N 5.152 125.041 119.950 -0.101 0.000 2.219 25 F HA -0.006 4.523 4.527 0.003 0.000 0.294 25 F C 1.254 177.123 175.800 0.115 0.000 1.086 25 F CA 0.567 58.599 58.000 0.052 0.000 1.330 25 F CB 0.318 39.330 39.000 0.020 0.000 1.047 25 F HN 0.523 nan 8.300 nan 0.000 0.495 26 S N -1.447 114.261 115.700 0.014 0.000 2.564 26 S HA 0.431 4.903 4.470 0.003 0.000 0.274 26 S C -1.618 172.803 174.600 -0.300 0.000 1.124 26 S CA -0.589 57.477 58.200 -0.223 0.000 0.869 26 S CB 1.719 64.862 63.200 -0.097 0.000 1.105 26 S HN 0.215 nan 8.310 nan 0.000 0.472 27 Y N 1.172 121.067 120.300 -0.674 0.000 2.346 27 Y HA 0.632 5.183 4.550 0.002 0.000 0.332 27 Y C -0.998 174.703 175.900 -0.332 0.000 0.985 27 Y CA -0.127 57.660 58.100 -0.522 0.000 1.112 27 Y CB 2.054 40.059 38.460 -0.758 0.000 1.170 27 Y HN 0.881 nan 8.280 nan 0.000 0.447 28 T N 6.501 120.573 114.554 -0.803 0.000 2.841 28 T HA 0.419 4.771 4.350 0.003 0.000 0.283 28 T C -1.351 172.945 174.700 -0.673 0.000 1.000 28 T CA -0.835 60.934 62.100 -0.553 0.000 0.977 28 T CB 1.437 70.125 68.868 -0.300 0.000 0.979 28 T HN 0.719 nan 8.240 nan 0.000 0.446 29 E N 1.107 121.075 120.200 -0.386 0.000 2.314 29 E HA 0.660 5.012 4.350 0.003 0.000 0.272 29 E C -1.441 175.100 176.600 -0.098 0.000 0.884 29 E CA -0.812 55.450 56.400 -0.228 0.000 0.753 29 E CB 2.033 31.667 29.700 -0.110 0.000 1.213 29 E HN 0.451 nan 8.360 nan 0.000 0.432 30 S N 2.705 118.365 115.700 -0.067 0.000 2.521 30 S HA 0.400 4.871 4.470 0.003 0.000 0.295 30 S C -0.110 174.479 174.600 -0.018 0.000 1.098 30 S CA -0.794 57.382 58.200 -0.040 0.000 0.999 30 S CB 1.009 64.183 63.200 -0.043 0.000 1.034 30 S HN 0.616 nan 8.310 nan 0.000 0.483 31 L N 2.868 124.084 121.223 -0.010 0.000 2.808 31 L HA 0.730 5.071 4.340 0.003 0.000 0.246 31 L C 0.695 177.563 176.870 -0.004 0.000 1.153 31 L CA -0.276 54.562 54.840 -0.003 0.000 0.956 31 L CB -0.458 41.602 42.059 0.002 0.000 1.270 31 L HN 0.563 nan 8.230 nan 0.000 0.528 32 A N 0.806 123.621 122.820 -0.008 0.000 2.462 32 A HA 0.563 4.885 4.320 0.003 0.000 0.243 32 A C 0.980 178.561 177.584 -0.004 0.000 1.076 32 A CA 0.213 52.246 52.037 -0.007 0.000 0.773 32 A CB -0.333 18.661 19.000 -0.010 0.000 1.010 32 A HN 0.457 nan 8.150 nan 0.000 0.493 33 G N 0.702 109.501 108.800 -0.002 0.000 2.272 33 G HA2 0.378 4.340 3.960 0.003 0.000 0.247 33 G HA3 0.378 4.340 3.960 0.003 0.000 0.247 33 G C 0.535 175.435 174.900 -0.000 0.000 1.272 33 G CA 0.295 45.395 45.100 -0.001 0.000 0.921 33 G HN 0.997 nan 8.290 nan 0.000 0.495 34 K N 0.436 120.837 120.400 0.002 0.000 3.547 34 K HA -0.156 4.165 4.320 0.003 0.000 0.309 34 K C 0.618 177.220 176.600 0.004 0.000 1.324 34 K CA 1.139 57.429 56.287 0.004 0.000 0.988 34 K CB -0.633 31.869 32.500 0.003 0.000 1.261 34 K HN 0.484 nan 8.250 nan 0.000 0.444 35 R N 1.133 121.634 120.500 0.001 0.000 2.734 35 R HA 0.110 4.452 4.340 0.003 0.000 0.395 35 R C -0.975 175.322 176.300 -0.005 0.000 1.096 35 R CA -0.164 55.935 56.100 -0.001 0.000 1.071 35 R CB 0.549 30.845 30.300 -0.007 0.000 1.348 35 R HN 0.185 nan 8.270 nan 0.000 0.600 36 E N 2.500 122.701 120.200 0.001 0.000 1.865 36 E HA 0.190 4.542 4.350 0.003 0.000 0.269 36 E C 0.591 177.192 176.600 0.001 0.000 1.177 36 E CA 0.154 56.554 56.400 -0.001 0.000 0.932 36 E CB 0.328 30.030 29.700 0.003 0.000 1.066 36 E HN 0.289 nan 8.360 nan 0.000 0.405 37 M N -0.569 119.026 119.600 -0.009 0.000 2.813 37 M HA 0.857 5.339 4.480 0.003 0.000 0.270 37 M C -1.582 174.690 176.300 -0.045 0.000 1.267 37 M CA -1.272 54.022 55.300 -0.009 0.000 0.822 37 M CB 1.823 34.422 32.600 -0.001 0.000 1.671 37 M HN 0.167 nan 8.290 nan 0.000 0.468 38 A N 1.421 124.212 122.820 -0.048 0.000 2.401 38 A HA 0.935 5.257 4.320 0.003 0.000 0.310 38 A C -1.311 176.205 177.584 -0.114 0.000 1.075 38 A CA -0.794 51.154 52.037 -0.148 0.000 0.746 38 A CB 1.404 20.341 19.000 -0.106 0.000 1.277 38 A HN 0.820 nan 8.150 nan 0.000 0.425 39 I N 2.331 122.776 120.570 -0.209 0.000 2.498 39 I HA 0.502 4.673 4.170 0.003 0.000 0.290 39 I C -0.549 175.477 176.117 -0.150 0.000 1.032 39 I CA -0.524 60.708 61.300 -0.113 0.000 1.073 39 I CB 1.946 39.885 38.000 -0.101 0.000 1.251 39 I HN 0.719 nan 8.210 nan 0.000 0.426 40 I N 2.031 122.598 120.570 -0.006 0.000 2.740 40 I HA 0.848 5.019 4.170 0.003 0.000 0.303 40 I C -0.302 175.832 176.117 0.028 0.000 1.044 40 I CA -0.412 60.879 61.300 -0.016 0.000 1.064 40 I CB 2.374 40.395 38.000 0.035 0.000 1.249 40 I HN 0.594 nan 8.210 nan 0.000 0.433 41 T N 0.360 114.885 114.554 -0.049 0.000 2.906 41 T HA 0.705 5.056 4.350 0.003 0.000 0.295 41 T C -0.886 173.724 174.700 -0.150 0.000 1.075 41 T CA -0.523 61.586 62.100 0.015 0.000 1.005 41 T CB 1.695 70.607 68.868 0.074 0.000 1.136 41 T HN 0.456 nan 8.240 nan 0.000 0.498 42 F N 0.390 120.447 119.950 0.180 0.000 2.557 42 F HA 0.610 5.139 4.527 0.003 0.000 0.336 42 F C 1.820 177.604 175.800 -0.026 0.000 1.058 42 F CA -1.388 56.709 58.000 0.163 0.000 0.988 42 F CB 1.826 40.915 39.000 0.149 0.000 1.275 42 F HN 0.708 nan 8.300 nan 0.000 0.488 43 K N 0.822 121.285 120.400 0.106 0.000 2.152 43 K HA -0.212 4.110 4.320 0.003 0.000 0.206 43 K C 1.550 178.045 176.600 -0.174 0.000 1.048 43 K CA 1.830 57.965 56.287 -0.253 0.000 0.933 43 K CB -0.163 32.291 32.500 -0.076 0.000 0.721 43 K HN 0.696 nan 8.250 nan 0.000 0.447 44 N N -0.360 118.330 118.700 -0.017 0.000 2.609 44 N HA -0.059 4.682 4.740 0.003 0.000 0.190 44 N C 1.074 176.548 175.510 -0.061 0.000 1.157 44 N CA 1.382 54.412 53.050 -0.034 0.000 0.918 44 N CB 0.071 38.555 38.487 -0.005 0.000 0.978 44 N HN 0.384 nan 8.380 nan 0.000 0.448 45 G N -1.208 107.549 108.800 -0.070 0.000 2.213 45 G HA2 -0.214 3.748 3.960 0.003 0.000 0.236 45 G HA3 -0.214 3.748 3.960 0.003 0.000 0.236 45 G C 0.261 175.107 174.900 -0.090 0.000 0.991 45 G CA 0.257 45.303 45.100 -0.090 0.000 0.629 45 G HN 0.846 nan 8.290 nan 0.000 0.517 46 A N 0.490 123.274 122.820 -0.059 0.000 2.546 46 A HA 0.572 4.893 4.320 0.003 0.000 0.243 46 A C 0.608 178.045 177.584 -0.245 0.000 1.063 46 A CA 1.675 53.583 52.037 -0.215 0.000 0.757 46 A CB 0.213 19.145 19.000 -0.114 0.000 0.991 46 A HN 0.878 nan 8.150 nan 0.000 0.503 47 T N 2.261 116.424 114.554 -0.652 0.000 2.876 47 T HA 0.698 5.049 4.350 0.003 0.000 0.289 47 T C -1.009 173.189 174.700 -0.836 0.000 1.014 47 T CA 0.034 61.850 62.100 -0.473 0.000 0.986 47 T CB 0.634 69.337 68.868 -0.275 0.000 1.021 47 T HN 0.402 nan 8.240 nan 0.000 0.458 48 F N 1.369 121.363 119.950 0.072 0.000 2.601 48 F HA 0.510 5.039 4.527 0.003 0.000 0.309 48 F C -0.112 175.739 175.800 0.086 0.000 1.089 48 F CA -1.126 56.944 58.000 0.115 0.000 0.940 48 F CB 2.099 41.210 39.000 0.185 0.000 1.273 48 F HN 0.493 nan 8.300 nan 0.000 0.450 49 Q N 0.467 120.443 119.800 0.294 0.000 2.348 49 Q HA 0.832 5.174 4.340 0.003 0.000 0.271 49 Q C -1.850 174.271 176.000 0.201 0.000 1.067 49 Q CA -1.128 54.785 55.803 0.184 0.000 0.839 49 Q CB 2.536 31.353 28.738 0.131 0.000 1.354 49 Q HN 0.441 nan 8.270 nan 0.000 0.447 50 V N 2.259 122.255 119.914 0.137 0.000 2.348 50 V HA 0.169 4.291 4.120 0.003 0.000 0.270 50 V C 0.035 176.193 176.094 0.106 0.000 1.037 50 V CA -0.500 61.878 62.300 0.130 0.000 0.872 50 V CB 0.716 32.597 31.823 0.096 0.000 1.002 50 V HN 0.784 nan 8.190 nan 0.000 0.464 51 E N 2.608 122.894 120.200 0.142 0.000 2.418 51 E HA 0.149 4.500 4.350 0.003 0.000 0.261 51 E C -0.301 176.353 176.600 0.090 0.000 1.070 51 E CA -0.373 56.106 56.400 0.131 0.000 0.931 51 E CB 1.030 30.847 29.700 0.195 0.000 0.954 51 E HN 0.482 nan 8.360 nan 0.000 0.439 52 V N 4.399 124.362 119.914 0.080 0.000 2.617 52 V HA -0.014 4.108 4.120 0.003 0.000 0.304 52 V C -1.985 174.170 176.094 0.101 0.000 1.040 52 V CA -1.002 61.333 62.300 0.059 0.000 1.149 52 V CB 0.016 31.866 31.823 0.045 0.000 0.914 52 V HN 0.609 nan 8.190 nan 0.000 0.487 53 P HA 0.345 nan 4.420 nan 0.000 0.265 53 P C 0.202 177.608 177.300 0.177 0.000 1.193 53 P CA 0.536 63.663 63.100 0.046 0.000 0.765 53 P CB 0.658 32.339 31.700 -0.033 0.000 0.823 54 G N 0.259 109.281 108.800 0.370 0.000 2.721 54 G HA2 0.368 4.329 3.960 0.003 0.000 0.296 54 G HA3 0.368 4.329 3.960 0.003 0.000 0.296 54 G C 0.655 175.594 174.900 0.064 0.000 1.383 54 G CA -0.205 44.976 45.100 0.135 0.000 0.788 54 G HN 0.330 nan 8.290 nan 0.000 0.500 55 S N -0.515 115.176 115.700 -0.015 0.000 2.507 55 S HA -0.146 4.326 4.470 0.003 0.000 0.235 55 S C 1.835 176.383 174.600 -0.087 0.000 0.988 55 S CA 1.666 59.847 58.200 -0.031 0.000 0.944 55 S CB -0.105 63.077 63.200 -0.031 0.000 0.762 55 S HN 0.710 nan 8.310 nan 0.000 0.526 56 Q N 1.065 120.744 119.800 -0.202 0.000 2.488 56 Q HA -0.003 4.339 4.340 0.003 0.000 0.211 56 Q C -0.448 175.346 176.000 -0.343 0.000 0.967 56 Q CA 0.788 56.405 55.803 -0.309 0.000 0.926 56 Q CB -0.715 27.754 28.738 -0.448 0.000 0.992 56 Q HN 0.771 nan 8.270 nan 0.000 0.506 57 H N 1.244 120.268 119.070 -0.076 0.000 2.458 57 H HA 0.444 5.002 4.556 0.004 0.000 0.330 57 H C 0.277 175.592 175.328 -0.021 0.000 1.111 57 H CA -0.835 55.180 56.048 -0.056 0.000 1.245 57 H CB 1.359 31.094 29.762 -0.044 0.000 1.456 57 H HN 0.244 nan 8.280 nan 0.000 0.488 58 I N -1.051 119.594 120.570 0.124 0.000 2.886 58 I HA 0.175 4.347 4.170 0.003 0.000 0.299 58 I C 0.970 177.134 176.117 0.078 0.000 1.044 58 I CA -0.560 60.789 61.300 0.082 0.000 1.310 58 I CB 0.958 39.002 38.000 0.073 0.000 1.441 58 I HN 0.515 nan 8.210 nan 0.000 0.578 59 D N 1.577 122.010 120.400 0.054 0.000 2.123 59 D HA -0.208 4.433 4.640 0.003 0.000 0.196 59 D C 2.136 178.458 176.300 0.037 0.000 0.992 59 D CA 2.205 56.229 54.000 0.040 0.000 0.833 59 D CB 0.071 40.890 40.800 0.031 0.000 0.954 59 D HN 0.768 nan 8.370 nan 0.000 0.455 60 S N -0.708 115.019 115.700 0.045 0.000 2.442 60 S HA -0.183 4.289 4.470 0.003 0.000 0.236 60 S C 1.844 176.469 174.600 0.042 0.000 1.007 60 S CA 0.723 58.949 58.200 0.043 0.000 0.965 60 S CB -0.425 62.805 63.200 0.051 0.000 0.773 60 S HN 0.384 nan 8.310 nan 0.000 0.504 61 Q N 0.986 120.817 119.800 0.052 0.000 2.311 61 Q HA 0.080 4.422 4.340 0.003 0.000 0.203 61 Q C 1.997 177.981 176.000 -0.027 0.000 0.954 61 Q CA 0.690 56.515 55.803 0.037 0.000 0.885 61 Q CB -0.134 28.653 28.738 0.082 0.000 0.963 61 Q HN 0.630 nan 8.270 nan 0.000 0.471 62 K N 1.110 121.495 120.400 -0.026 0.000 2.032 62 K HA -0.174 4.148 4.320 0.003 0.000 0.209 62 K C 1.930 178.508 176.600 -0.036 0.000 1.048 62 K CA 1.232 57.488 56.287 -0.051 0.000 0.927 62 K CB -0.077 32.410 32.500 -0.021 0.000 0.712 62 K HN 0.064 nan 8.250 nan 0.000 0.441 63 K N 0.361 120.753 120.400 -0.012 0.000 2.148 63 K HA -0.077 4.244 4.320 0.003 0.000 0.204 63 K C 2.170 178.768 176.600 -0.003 0.000 1.050 63 K CA 1.092 57.376 56.287 -0.004 0.000 0.942 63 K CB -0.064 32.438 32.500 0.005 0.000 0.724 63 K HN 0.159 nan 8.250 nan 0.000 0.446 64 A N 1.084 123.904 122.820 -0.001 0.000 1.968 64 A HA -0.077 4.244 4.320 0.003 0.000 0.217 64 A C 1.996 179.581 177.584 0.001 0.000 1.169 64 A CA 0.931 52.972 52.037 0.008 0.000 0.638 64 A CB -0.394 18.619 19.000 0.022 0.000 0.812 64 A HN 0.154 nan 8.150 nan 0.000 0.446 65 I N -0.190 120.362 120.570 -0.030 0.000 2.226 65 I HA -0.222 3.950 4.170 0.003 0.000 0.245 65 I C 2.389 178.500 176.117 -0.010 0.000 1.100 65 I CA 1.219 62.494 61.300 -0.042 0.000 1.374 65 I CB -0.248 37.668 38.000 -0.140 0.000 1.057 65 I HN 0.268 nan 8.210 nan 0.000 0.413 66 E N 0.504 120.697 120.200 -0.011 0.000 2.077 66 E HA -0.242 4.110 4.350 0.003 0.000 0.193 66 E C 2.144 178.755 176.600 0.017 0.000 0.989 66 E CA 1.014 57.417 56.400 0.005 0.000 0.800 66 E CB -0.449 29.252 29.700 0.001 0.000 0.746 66 E HN 0.434 nan 8.360 nan 0.000 0.452 67 R N 0.208 120.716 120.500 0.014 0.000 2.081 67 R HA -0.136 4.206 4.340 0.003 0.000 0.235 67 R C 2.312 178.629 176.300 0.027 0.000 1.131 67 R CA 1.642 57.753 56.100 0.018 0.000 0.960 67 R CB -0.189 30.119 30.300 0.014 0.000 0.856 67 R HN 0.075 nan 8.270 nan 0.000 0.436 68 M N 1.229 120.848 119.600 0.033 0.000 2.117 68 M HA -0.127 4.355 4.480 0.003 0.000 0.262 68 M C 1.636 177.979 176.300 0.072 0.000 1.065 68 M CA 1.831 57.160 55.300 0.048 0.000 1.114 68 M CB -0.001 32.632 32.600 0.054 0.000 1.361 68 M HN 0.009 nan 8.290 nan 0.000 0.408 69 K N -0.166 120.280 120.400 0.077 0.000 2.097 69 K HA -0.158 4.163 4.320 0.003 0.000 0.206 69 K C 1.587 178.246 176.600 0.098 0.000 1.049 69 K CA 1.489 57.848 56.287 0.120 0.000 0.933 69 K CB -0.374 32.191 32.500 0.110 0.000 0.717 69 K HN 0.387 nan 8.250 nan 0.000 0.442 70 D N 0.204 120.635 120.400 0.051 0.000 2.097 70 D HA -0.122 4.520 4.640 0.003 0.000 0.195 70 D C 1.881 178.183 176.300 0.002 0.000 0.989 70 D CA 1.355 55.366 54.000 0.017 0.000 0.827 70 D CB -0.474 40.333 40.800 0.011 0.000 0.966 70 D HN 0.110 nan 8.370 nan 0.000 0.456 71 T N 1.174 115.741 114.554 0.021 0.000 2.708 71 T HA -0.069 4.283 4.350 0.003 0.000 0.266 71 T C 2.200 176.914 174.700 0.024 0.000 1.037 71 T CA 0.585 62.696 62.100 0.019 0.000 1.146 71 T CB -0.287 68.599 68.868 0.029 0.000 0.865 71 T HN 0.117 nan 8.240 nan 0.000 0.435 72 L N 0.464 121.724 121.223 0.062 0.000 2.083 72 L HA -0.069 4.273 4.340 0.003 0.000 0.209 72 L C 2.857 179.701 176.870 -0.044 0.000 1.083 72 L CA 1.326 56.225 54.840 0.099 0.000 0.752 72 L CB -0.511 41.691 42.059 0.238 0.000 0.899 72 L HN 0.190 nan 8.230 nan 0.000 0.433 73 R N 0.443 120.804 120.500 -0.232 0.000 2.073 73 R HA -0.207 4.135 4.340 0.003 0.000 0.234 73 R C 2.294 178.449 176.300 -0.242 0.000 1.134 73 R CA 1.734 57.477 56.100 -0.595 0.000 0.952 73 R CB -0.245 29.761 30.300 -0.489 0.000 0.850 73 R HN 0.194 nan 8.270 nan 0.000 0.433 74 I N 0.954 121.449 120.570 -0.124 0.000 2.439 74 I HA -0.049 4.123 4.170 0.003 0.000 0.251 74 I C 2.036 178.120 176.117 -0.054 0.000 1.139 74 I CA 1.259 62.513 61.300 -0.077 0.000 1.438 74 I CB -0.195 37.774 38.000 -0.051 0.000 1.085 74 I HN 0.292 nan 8.210 nan 0.000 0.427 75 A N -0.162 122.643 122.820 -0.024 0.000 1.877 75 A HA -0.305 4.016 4.320 0.003 0.000 0.216 75 A C 2.389 179.969 177.584 -0.007 0.000 1.186 75 A CA 2.058 54.096 52.037 0.002 0.000 0.620 75 A CB -1.417 17.610 19.000 0.045 0.000 0.822 75 A HN 0.594 nan 8.150 nan 0.000 0.443 76 Y N 0.569 120.811 120.300 -0.097 0.000 2.128 76 Y HA -0.201 4.351 4.550 0.002 0.000 0.284 76 Y C 1.931 177.771 175.900 -0.101 0.000 1.154 76 Y CA 2.076 60.115 58.100 -0.102 0.000 1.149 76 Y CB -0.375 38.001 38.460 -0.140 0.000 0.976 76 Y HN 0.209 nan 8.280 nan 0.000 0.505 77 L N -0.406 120.681 121.223 -0.226 0.000 2.201 77 L HA -0.141 4.201 4.340 0.003 0.000 0.212 77 L C 2.175 178.902 176.870 -0.237 0.000 1.105 77 L CA 1.722 56.401 54.840 -0.268 0.000 0.775 77 L CB -0.710 41.287 42.059 -0.104 0.000 0.913 77 L HN 0.416 nan 8.230 nan 0.000 0.440 78 T N -4.805 109.646 114.554 -0.172 0.000 3.086 78 T HA 0.088 4.440 4.350 0.003 0.000 0.250 78 T C 0.637 175.265 174.700 -0.121 0.000 1.074 78 T CA -0.231 61.797 62.100 -0.121 0.000 0.988 78 T CB 0.033 68.858 68.868 -0.072 0.000 0.988 78 T HN 0.357 nan 8.240 nan 0.000 0.530 79 E N 0.402 120.499 120.200 -0.172 0.000 2.586 79 E HA -0.180 4.172 4.350 0.003 0.000 0.259 79 E C 0.238 176.813 176.600 -0.041 0.000 1.107 79 E CA 0.109 56.435 56.400 -0.124 0.000 0.754 79 E CB -2.127 27.506 29.700 -0.112 0.000 1.335 79 E HN 0.841 nan 8.360 nan 0.000 0.411 80 A N 1.576 124.380 122.820 -0.025 0.000 2.488 80 A HA 0.152 4.474 4.320 0.003 0.000 0.249 80 A C 0.514 178.128 177.584 0.051 0.000 1.083 80 A CA 0.181 52.223 52.037 0.010 0.000 0.768 80 A CB 0.422 19.427 19.000 0.010 0.000 1.017 80 A HN 0.236 nan 8.150 nan 0.000 0.496 81 K N 2.822 123.253 120.400 0.052 0.000 2.416 81 K HA 0.299 4.621 4.320 0.003 0.000 0.283 81 K C -0.708 175.944 176.600 0.086 0.000 1.037 81 K CA -0.180 56.154 56.287 0.079 0.000 0.995 81 K CB 0.277 32.808 32.500 0.052 0.000 0.938 81 K HN 0.434 nan 8.250 nan 0.000 0.475 82 V N 5.157 125.156 119.914 0.140 0.000 2.461 82 V HA 0.020 4.142 4.120 0.003 0.000 0.275 82 V C 1.313 177.424 176.094 0.028 0.000 1.047 82 V CA -0.129 62.239 62.300 0.113 0.000 0.955 82 V CB 1.171 33.136 31.823 0.238 0.000 0.988 82 V HN 0.965 nan 8.190 nan 0.000 0.471 83 E N 4.560 124.758 120.200 -0.002 0.000 2.022 83 E HA 0.062 4.414 4.350 0.003 0.000 0.190 83 E C 0.308 176.868 176.600 -0.067 0.000 0.973 83 E CA 0.734 57.117 56.400 -0.028 0.000 0.816 83 E CB 0.415 30.103 29.700 -0.020 0.000 0.781 83 E HN 0.642 nan 8.360 nan 0.000 0.456 84 K N 0.058 120.417 120.400 -0.069 0.000 2.435 84 K HA 0.514 4.836 4.320 0.003 0.000 0.251 84 K C -1.151 175.378 176.600 -0.119 0.000 0.954 84 K CA -0.580 55.650 56.287 -0.094 0.000 0.820 84 K CB 2.321 34.776 32.500 -0.076 0.000 1.292 84 K HN 0.039 nan 8.250 nan 0.000 0.436 85 L N 1.258 122.384 121.223 -0.162 0.000 2.362 85 L HA 0.462 4.804 4.340 0.003 0.000 0.275 85 L C -0.747 176.018 176.870 -0.176 0.000 0.998 85 L CA -1.057 53.663 54.840 -0.199 0.000 0.820 85 L CB 1.922 43.749 42.059 -0.386 0.000 1.270 85 L HN 0.683 nan 8.230 nan 0.000 0.415 86 c N 5.042 123.528 118.600 -0.191 0.000 2.347 86 c HA 0.751 5.323 4.570 0.003 0.000 0.353 86 c C 0.139 174.057 174.090 -0.287 0.000 1.273 86 c CA -0.401 55.781 56.329 -0.245 0.000 1.861 86 c CB 0.030 42.374 42.510 -0.276 0.000 2.420 86 c HN 0.611 nan 8.230 nan 0.000 0.542 87 V N 4.696 124.456 119.914 -0.257 0.000 2.962 87 V HA 0.675 4.797 4.120 0.003 0.000 0.313 87 V C -0.800 175.153 176.094 -0.234 0.000 1.099 87 V CA -0.910 61.311 62.300 -0.132 0.000 0.971 87 V CB 1.615 33.584 31.823 0.244 0.000 1.028 87 V HN 0.926 nan 8.190 nan 0.000 0.430 88 W N 3.650 124.953 121.300 0.005 0.000 2.311 88 W HA 0.311 4.972 4.660 0.002 0.000 0.310 88 W C 0.580 177.019 176.519 -0.133 0.000 1.274 88 W CA -0.008 57.314 57.345 -0.038 0.000 1.215 88 W CB 1.125 30.582 29.460 -0.005 0.000 1.227 88 W HN 1.027 nan 8.180 nan 0.000 0.523 89 N N 1.221 119.882 118.700 -0.066 0.000 2.270 89 N HA -0.145 4.596 4.740 0.003 0.000 0.198 89 N C 0.394 175.832 175.510 -0.121 0.000 1.117 89 N CA 0.065 52.842 53.050 -0.456 0.000 0.845 89 N CB -0.479 37.729 38.487 -0.466 0.000 0.980 89 N HN 0.269 nan 8.380 nan 0.000 0.486 90 N N 0.310 119.033 118.700 0.039 0.000 2.276 90 N HA 0.035 4.777 4.740 0.003 0.000 0.212 90 N C -0.560 174.993 175.510 0.072 0.000 1.127 90 N CA 0.049 53.134 53.050 0.058 0.000 0.834 90 N CB 0.286 38.805 38.487 0.054 0.000 1.014 90 N HN 0.007 nan 8.380 nan 0.000 0.491 91 K N -0.205 120.268 120.400 0.121 0.000 2.443 91 K HA 0.474 4.796 4.320 0.003 0.000 0.251 91 K C -0.904 175.832 176.600 0.226 0.000 0.972 91 K CA -0.412 55.959 56.287 0.140 0.000 0.833 91 K CB 1.929 34.514 32.500 0.143 0.000 1.317 91 K HN -0.077 nan 8.250 nan 0.000 0.441 92 T N 2.602 117.248 114.554 0.153 0.000 2.841 92 T HA 0.428 4.779 4.350 0.003 0.000 0.285 92 T C -2.414 172.329 174.700 0.072 0.000 0.991 92 T CA -1.322 60.853 62.100 0.125 0.000 0.966 92 T CB 1.659 70.570 68.868 0.072 0.000 0.962 92 T HN 0.272 nan 8.240 nan 0.000 0.438 93 P HA 0.168 nan 4.420 nan 0.000 0.270 93 P C -0.163 177.265 177.300 0.212 0.000 1.227 93 P CA -0.390 62.726 63.100 0.027 0.000 0.788 93 P CB 0.285 31.968 31.700 -0.027 0.000 0.926 94 H N -0.488 118.649 119.070 0.113 0.000 3.038 94 H HA 0.260 4.818 4.556 0.003 0.000 0.338 94 H C 0.397 175.941 175.328 0.360 0.000 1.041 94 H CA -0.073 56.139 56.048 0.275 0.000 1.394 94 H CB -0.336 29.673 29.762 0.413 0.000 1.357 94 H HN 0.403 nan 8.280 nan 0.000 0.600 95 A N 4.674 127.781 122.820 0.478 0.000 2.276 95 A HA 0.399 4.721 4.320 0.003 0.000 0.316 95 A C 0.308 178.157 177.584 0.443 0.000 1.229 95 A CA -0.716 51.587 52.037 0.443 0.000 0.851 95 A CB 0.105 19.371 19.000 0.442 0.000 1.165 95 A HN 0.688 nan 8.150 nan 0.000 0.513 96 I N 2.458 123.226 120.570 0.330 0.000 2.533 96 I HA 0.157 4.329 4.170 0.003 0.000 0.284 96 I C 1.312 177.508 176.117 0.132 0.000 1.109 96 I CA 0.182 61.578 61.300 0.161 0.000 1.412 96 I CB 1.448 39.520 38.000 0.119 0.000 1.396 96 I HN 0.798 nan 8.210 nan 0.000 0.543 97 A N 5.395 128.087 122.820 -0.214 0.000 1.993 97 A HA 0.705 5.027 4.320 0.003 0.000 0.207 97 A C 0.797 178.230 177.584 -0.253 0.000 1.224 97 A CA 0.721 52.470 52.037 -0.480 0.000 0.749 97 A CB 0.287 18.477 19.000 -1.351 0.000 0.884 97 A HN 0.755 nan 8.150 nan 0.000 0.467 98 A N -1.090 121.602 122.820 -0.213 0.000 2.612 98 A HA 0.695 5.017 4.320 0.003 0.000 0.293 98 A C -1.341 176.182 177.584 -0.102 0.000 1.075 98 A CA -0.262 51.697 52.037 -0.131 0.000 0.680 98 A CB 0.725 19.640 19.000 -0.142 0.000 1.279 98 A HN 0.681 nan 8.150 nan 0.000 0.411 99 I N 0.867 121.400 120.570 -0.061 0.000 2.647 99 I HA 0.693 4.865 4.170 0.003 0.000 0.295 99 I C -0.358 175.740 176.117 -0.032 0.000 1.078 99 I CA -0.330 60.944 61.300 -0.044 0.000 1.048 99 I CB 2.288 40.284 38.000 -0.007 0.000 1.239 99 I HN 0.896 nan 8.210 nan 0.000 0.421 100 S N 7.099 122.780 115.700 -0.032 0.000 2.526 100 S HA 0.748 5.219 4.470 0.003 0.000 0.293 100 S C -0.860 173.737 174.600 -0.005 0.000 1.092 100 S CA -0.877 57.312 58.200 -0.020 0.000 0.980 100 S CB 1.934 65.117 63.200 -0.029 0.000 1.048 100 S HN 0.622 nan 8.310 nan 0.000 0.483 101 M N 2.179 121.780 119.600 0.003 0.000 2.326 101 M HA 0.769 5.251 4.480 0.003 0.000 0.306 101 M C -0.699 175.605 176.300 0.006 0.000 1.054 101 M CA -0.492 54.816 55.300 0.013 0.000 0.922 101 M CB 2.329 34.941 32.600 0.020 0.000 1.632 101 M HN 1.039 nan 8.290 nan 0.000 0.436 102 A N 2.131 124.955 122.820 0.008 0.000 2.589 102 A HA 0.651 4.973 4.320 0.003 0.000 0.296 102 A C -0.807 176.782 177.584 0.008 0.000 1.062 102 A CA -1.040 51.000 52.037 0.004 0.000 0.686 102 A CB 1.106 20.105 19.000 -0.001 0.000 1.282 102 A HN 0.920 nan 8.150 nan 0.000 0.404 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.490 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667