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 1s5e_1_K 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 0.000 174.699 174.700 -0.002 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.873 68.868 0.008 0.000 0.612 2 P HA 0.309 nan 4.420 nan 0.000 0.267 2 P C 0.132 177.433 177.300 0.002 0.000 1.200 2 P CA -0.193 62.907 63.100 -0.000 0.000 0.772 2 P CB 0.656 32.361 31.700 0.008 0.000 0.855 3 Q N 0.706 120.505 119.800 -0.002 0.000 2.319 3 Q HA 0.076 4.416 4.340 0.000 0.000 0.209 3 Q C 0.011 176.009 176.000 -0.003 0.000 0.884 3 Q CA 0.150 55.952 55.803 -0.002 0.000 0.938 3 Q CB 0.252 28.988 28.738 -0.004 0.000 1.098 3 Q HN 0.687 nan 8.270 nan 0.000 0.517 4 N N -1.752 116.945 118.700 -0.005 0.000 2.927 4 N HA 0.148 4.888 4.740 0.000 0.000 0.248 4 N C -0.079 175.425 175.510 -0.010 0.000 1.443 4 N CA -0.678 52.367 53.050 -0.008 0.000 0.870 4 N CB 0.256 38.736 38.487 -0.011 0.000 1.444 4 N HN -0.100 nan 8.380 nan 0.000 0.519 5 I N -0.505 120.054 120.570 -0.017 0.000 2.394 5 I HA -0.186 3.984 4.170 0.000 0.000 0.251 5 I C 0.996 177.095 176.117 -0.029 0.000 1.136 5 I CA 1.438 62.722 61.300 -0.026 0.000 1.425 5 I CB -0.066 37.912 38.000 -0.038 0.000 1.079 5 I HN 0.724 nan 8.210 nan 0.000 0.425 6 T N 0.464 115.001 114.554 -0.027 0.000 2.777 6 T HA -0.141 4.209 4.350 0.000 0.000 0.266 6 T C 1.422 176.107 174.700 -0.024 0.000 1.040 6 T CA 1.565 63.647 62.100 -0.030 0.000 1.141 6 T CB -0.239 68.612 68.868 -0.028 0.000 0.868 6 T HN 0.381 nan 8.240 nan 0.000 0.444 7 D N 0.960 121.348 120.400 -0.019 0.000 2.178 7 D HA 0.005 4.646 4.640 0.000 0.000 0.202 7 D C 2.050 178.345 176.300 -0.009 0.000 0.974 7 D CA 0.398 54.386 54.000 -0.018 0.000 0.841 7 D CB -0.425 40.364 40.800 -0.017 0.000 0.953 7 D HN 0.242 nan 8.370 nan 0.000 0.478 8 L N 0.260 121.488 121.223 0.009 0.000 2.017 8 L HA -0.175 4.165 4.340 0.000 0.000 0.208 8 L C 2.410 179.344 176.870 0.105 0.000 1.073 8 L CA 1.500 56.374 54.840 0.056 0.000 0.745 8 L CB -0.413 41.678 42.059 0.053 0.000 0.894 8 L HN 0.047 nan 8.230 nan 0.000 0.432 9 c N -0.193 118.430 118.600 0.038 0.000 2.413 9 c HA -0.132 4.438 4.570 0.000 0.000 0.277 9 c C 3.019 177.132 174.090 0.038 0.000 1.265 9 c CA 0.745 57.087 56.329 0.021 0.000 1.752 9 c CB -1.291 41.186 42.510 -0.054 0.000 1.998 9 c HN 0.722 nan 8.230 nan 0.000 0.489 10 A N -0.171 122.645 122.820 -0.007 0.000 2.125 10 A HA -0.111 4.209 4.320 0.000 0.000 0.219 10 A C 1.929 179.456 177.584 -0.096 0.000 1.156 10 A CA 1.353 53.363 52.037 -0.044 0.000 0.671 10 A CB -0.371 18.600 19.000 -0.049 0.000 0.794 10 A HN 0.674 nan 8.150 nan 0.000 0.459 11 E N -1.200 118.925 120.200 -0.125 0.000 2.482 11 E HA -0.001 4.349 4.350 0.000 0.000 0.196 11 E C -0.736 175.535 176.600 -0.549 0.000 1.047 11 E CA 0.436 56.629 56.400 -0.345 0.000 0.869 11 E CB -0.139 29.295 29.700 -0.443 0.000 0.836 11 E HN 0.749 nan 8.360 nan 0.000 0.520 12 Y N -0.479 119.765 120.300 -0.094 0.000 2.485 12 Y HA 0.296 4.846 4.550 0.000 0.000 0.345 12 Y C 0.310 176.172 175.900 -0.062 0.000 0.998 12 Y CA -1.036 57.045 58.100 -0.032 0.000 1.059 12 Y CB 0.953 39.441 38.460 0.047 0.000 1.234 12 Y HN -0.105 nan 8.280 nan 0.000 0.461 13 H N 0.849 120.071 119.070 0.253 0.000 2.790 13 H HA 0.130 4.686 4.556 0.000 0.000 0.358 13 H C -0.034 175.440 175.328 0.242 0.000 1.103 13 H CA 0.602 56.761 56.048 0.186 0.000 1.426 13 H CB 0.198 30.047 29.762 0.145 0.000 1.424 13 H HN 0.674 nan 8.280 nan 0.000 0.599 14 N N -0.637 118.237 118.700 0.290 0.000 2.735 14 N HA -0.196 4.544 4.740 0.000 0.000 0.248 14 N C -0.979 174.637 175.510 0.176 0.000 1.083 14 N CA 0.948 54.132 53.050 0.223 0.000 0.703 14 N CB -0.985 37.654 38.487 0.255 0.000 1.005 14 N HN 0.726 nan 8.380 nan 0.000 0.550 15 T N -2.524 112.072 114.554 0.069 0.000 2.942 15 T HA 0.687 5.037 4.350 0.000 0.000 0.289 15 T C -0.423 174.247 174.700 -0.050 0.000 1.044 15 T CA -0.929 61.127 62.100 -0.073 0.000 1.023 15 T CB 2.818 71.565 68.868 -0.202 0.000 1.123 15 T HN 0.302 nan 8.240 nan 0.000 0.512 16 Q N 0.517 120.277 119.800 -0.066 0.000 2.534 16 Q HA 0.560 4.900 4.340 0.000 0.000 0.290 16 Q C -1.680 174.278 176.000 -0.071 0.000 0.991 16 Q CA -1.221 54.542 55.803 -0.066 0.000 0.783 16 Q CB 1.575 30.269 28.738 -0.073 0.000 1.470 16 Q HN 0.554 nan 8.270 nan 0.000 0.406 17 I N 2.248 122.757 120.570 -0.101 0.000 2.353 17 I HA 0.303 4.473 4.170 0.000 0.000 0.293 17 I C -0.168 175.854 176.117 -0.158 0.000 0.992 17 I CA -0.366 60.884 61.300 -0.084 0.000 1.268 17 I CB 0.902 38.859 38.000 -0.070 0.000 1.387 17 I HN 0.625 nan 8.210 nan 0.000 0.478 18 H N 4.573 123.626 119.070 -0.029 0.000 2.504 18 H HA 0.288 4.844 4.556 0.000 0.000 0.322 18 H C -0.381 174.892 175.328 -0.093 0.000 1.055 18 H CA -0.351 55.686 56.048 -0.018 0.000 1.231 18 H CB 1.505 31.292 29.762 0.042 0.000 1.417 18 H HN 0.413 nan 8.280 nan 0.000 0.472 19 T N 5.590 120.151 114.554 0.011 0.000 2.733 19 T HA 0.112 4.462 4.350 0.000 0.000 0.294 19 T C 1.216 175.875 174.700 -0.068 0.000 0.956 19 T CA -0.575 61.502 62.100 -0.038 0.000 0.987 19 T CB 0.887 69.735 68.868 -0.033 0.000 0.920 19 T HN 0.288 nan 8.240 nan 0.000 0.470 20 L N 2.215 123.355 121.223 -0.139 0.000 2.349 20 L HA 0.288 4.628 4.340 0.000 0.000 0.200 20 L C 1.117 177.919 176.870 -0.113 0.000 1.064 20 L CA 0.654 55.354 54.840 -0.233 0.000 0.821 20 L CB -1.044 40.675 42.059 -0.568 0.000 1.027 20 L HN 0.668 nan 8.230 nan 0.000 0.476 21 N N 2.299 120.959 118.700 -0.067 0.000 2.686 21 N HA -0.223 4.517 4.740 0.000 0.000 0.261 21 N C -0.367 175.164 175.510 0.035 0.000 1.001 21 N CA 1.028 54.074 53.050 -0.007 0.000 0.764 21 N CB -0.815 37.669 38.487 -0.005 0.000 0.898 21 N HN 0.448 nan 8.380 nan 0.000 0.544 22 D N -0.332 120.121 120.400 0.087 0.000 2.654 22 D HA 0.214 4.854 4.640 0.000 0.000 0.231 22 D C -0.653 175.838 176.300 0.319 0.000 1.239 22 D CA -0.698 53.415 54.000 0.188 0.000 0.790 22 D CB 1.161 42.095 40.800 0.224 0.000 1.480 22 D HN 0.208 nan 8.370 nan 0.000 0.442 23 K N 1.364 121.917 120.400 0.255 0.000 2.276 23 K HA 0.378 4.698 4.320 0.000 0.000 0.259 23 K C 0.166 176.910 176.600 0.240 0.000 1.001 23 K CA -0.455 55.963 56.287 0.218 0.000 0.927 23 K CB 0.684 33.243 32.500 0.099 0.000 0.969 23 K HN 0.378 nan 8.250 nan 0.000 0.490 24 I N 2.459 123.063 120.570 0.058 0.000 2.556 24 I HA -0.057 4.113 4.170 0.000 0.000 0.284 24 I C 0.854 177.015 176.117 0.073 0.000 1.114 24 I CA -0.162 61.006 61.300 -0.219 0.000 1.418 24 I CB 0.268 38.230 38.000 -0.063 0.000 1.394 24 I HN 0.691 nan 8.210 nan 0.000 0.552 25 F N 5.333 125.205 119.950 -0.129 0.000 2.270 25 F HA 0.021 4.548 4.527 -0.000 0.000 0.295 25 F C 1.213 177.085 175.800 0.119 0.000 1.087 25 F CA 0.449 58.479 58.000 0.050 0.000 1.365 25 F CB 0.313 39.327 39.000 0.023 0.000 1.056 25 F HN 0.508 nan 8.300 nan 0.000 0.506 26 S N -1.250 114.413 115.700 -0.063 0.000 2.546 26 S HA 0.428 4.898 4.470 0.000 0.000 0.274 26 S C -1.590 172.802 174.600 -0.346 0.000 1.121 26 S CA -0.588 57.433 58.200 -0.299 0.000 0.887 26 S CB 1.619 64.730 63.200 -0.148 0.000 1.094 26 S HN 0.225 nan 8.310 nan 0.000 0.474 27 Y N 1.286 121.138 120.300 -0.747 0.000 2.361 27 Y HA 0.651 5.201 4.550 0.000 0.000 0.337 27 Y C -0.961 174.734 175.900 -0.342 0.000 0.965 27 Y CA -0.137 57.642 58.100 -0.534 0.000 1.091 27 Y CB 2.131 40.178 38.460 -0.689 0.000 1.182 27 Y HN 0.872 nan 8.280 nan 0.000 0.450 28 T N 6.437 120.518 114.554 -0.789 0.000 2.848 28 T HA 0.347 4.697 4.350 0.000 0.000 0.285 28 T C -1.505 172.780 174.700 -0.693 0.000 0.995 28 T CA -0.812 60.958 62.100 -0.550 0.000 0.970 28 T CB 1.461 70.150 68.868 -0.298 0.000 0.976 28 T HN 0.698 nan 8.240 nan 0.000 0.441 29 E N 1.692 121.634 120.200 -0.430 0.000 2.292 29 E HA 0.597 4.947 4.350 0.000 0.000 0.272 29 E C -1.447 175.079 176.600 -0.124 0.000 0.881 29 E CA -0.644 55.591 56.400 -0.276 0.000 0.754 29 E CB 1.770 31.396 29.700 -0.123 0.000 1.201 29 E HN 0.508 nan 8.360 nan 0.000 0.425 30 S N 3.559 119.206 115.700 -0.089 0.000 2.521 30 S HA 0.386 4.856 4.470 0.000 0.000 0.295 30 S C -0.056 174.526 174.600 -0.031 0.000 1.098 30 S CA -0.744 57.423 58.200 -0.054 0.000 0.999 30 S CB 0.930 64.096 63.200 -0.056 0.000 1.034 30 S HN 0.581 nan 8.310 nan 0.000 0.483 31 L N 2.910 124.120 121.223 -0.020 0.000 2.857 31 L HA 0.770 5.110 4.340 0.000 0.000 0.249 31 L C 0.581 177.443 176.870 -0.013 0.000 1.172 31 L CA -0.436 54.397 54.840 -0.013 0.000 0.980 31 L CB -0.031 42.024 42.059 -0.006 0.000 1.299 31 L HN 0.541 nan 8.230 nan 0.000 0.535 32 A N 0.768 123.578 122.820 -0.016 0.000 2.425 32 A HA 0.584 4.905 4.320 0.000 0.000 0.249 32 A C 0.927 178.504 177.584 -0.012 0.000 1.084 32 A CA 0.201 52.230 52.037 -0.014 0.000 0.781 32 A CB -0.127 18.863 19.000 -0.017 0.000 1.019 32 A HN 0.421 nan 8.150 nan 0.000 0.490 33 G N 1.047 109.841 108.800 -0.009 0.000 2.340 33 G HA2 0.398 4.358 3.960 0.000 0.000 0.245 33 G HA3 0.398 4.358 3.960 0.000 0.000 0.245 33 G C 0.518 175.414 174.900 -0.007 0.000 1.294 33 G CA 0.087 45.182 45.100 -0.008 0.000 0.896 33 G HN 0.921 nan 8.290 nan 0.000 0.522 34 K N 0.673 121.069 120.400 -0.006 0.000 3.547 34 K HA -0.153 4.167 4.320 0.000 0.000 0.309 34 K C 0.767 177.364 176.600 -0.005 0.000 1.324 34 K CA 1.163 57.447 56.287 -0.005 0.000 0.988 34 K CB -0.860 31.638 32.500 -0.004 0.000 1.261 34 K HN 0.603 nan 8.250 nan 0.000 0.444 35 R N 1.029 121.523 120.500 -0.010 0.000 2.698 35 R HA 0.115 4.455 4.340 0.000 0.000 0.422 35 R C -0.708 175.581 176.300 -0.018 0.000 1.073 35 R CA -0.201 55.892 56.100 -0.013 0.000 1.054 35 R CB 0.506 30.796 30.300 -0.016 0.000 1.373 35 R HN 0.173 nan 8.270 nan 0.000 0.593 36 E N 2.504 122.695 120.200 -0.015 0.000 1.865 36 E HA 0.154 4.504 4.350 0.000 0.000 0.269 36 E C 0.582 177.170 176.600 -0.019 0.000 1.177 36 E CA 0.196 56.586 56.400 -0.018 0.000 0.932 36 E CB 0.267 29.958 29.700 -0.015 0.000 1.066 36 E HN 0.273 nan 8.360 nan 0.000 0.405 37 M N -0.632 118.951 119.600 -0.028 0.000 2.813 37 M HA 0.853 5.333 4.480 0.000 0.000 0.270 37 M C -1.570 174.692 176.300 -0.064 0.000 1.267 37 M CA -1.290 53.993 55.300 -0.028 0.000 0.822 37 M CB 1.770 34.359 32.600 -0.017 0.000 1.671 37 M HN 0.151 nan 8.290 nan 0.000 0.468 38 A N 1.324 124.106 122.820 -0.064 0.000 2.401 38 A HA 0.930 5.250 4.320 0.000 0.000 0.310 38 A C -1.322 176.190 177.584 -0.120 0.000 1.075 38 A CA -0.781 51.158 52.037 -0.162 0.000 0.746 38 A CB 1.401 20.339 19.000 -0.104 0.000 1.277 38 A HN 0.814 nan 8.150 nan 0.000 0.425 39 I N 2.662 123.108 120.570 -0.208 0.000 2.499 39 I HA 0.445 4.615 4.170 0.000 0.000 0.288 39 I C -0.563 175.475 176.117 -0.133 0.000 1.048 39 I CA -0.453 60.783 61.300 -0.106 0.000 1.062 39 I CB 1.873 39.814 38.000 -0.099 0.000 1.238 39 I HN 0.718 nan 8.210 nan 0.000 0.426 40 I N 2.468 123.041 120.570 0.005 0.000 2.693 40 I HA 0.852 5.022 4.170 0.000 0.000 0.303 40 I C -0.148 175.997 176.117 0.047 0.000 1.025 40 I CA -0.348 60.955 61.300 0.005 0.000 1.086 40 I CB 2.277 40.313 38.000 0.059 0.000 1.268 40 I HN 0.591 nan 8.210 nan 0.000 0.440 41 T N 0.557 115.097 114.554 -0.025 0.000 2.901 41 T HA 0.705 5.055 4.350 0.000 0.000 0.293 41 T C -0.895 173.758 174.700 -0.078 0.000 1.084 41 T CA -0.534 61.597 62.100 0.052 0.000 1.008 41 T CB 1.714 70.635 68.868 0.089 0.000 1.170 41 T HN 0.469 nan 8.240 nan 0.000 0.509 42 F N 0.539 120.599 119.950 0.183 0.000 2.594 42 F HA 0.516 5.043 4.527 0.000 0.000 0.335 42 F C 1.777 177.599 175.800 0.037 0.000 1.058 42 F CA -1.322 56.788 58.000 0.184 0.000 0.981 42 F CB 2.034 41.136 39.000 0.169 0.000 1.289 42 F HN 0.809 nan 8.300 nan 0.000 0.490 43 K N -0.261 120.235 120.400 0.161 0.000 2.362 43 K HA -0.156 4.164 4.320 0.000 0.000 0.200 43 K C 0.587 177.122 176.600 -0.108 0.000 1.046 43 K CA 1.936 58.113 56.287 -0.184 0.000 0.952 43 K CB -0.697 31.722 32.500 -0.134 0.000 0.753 43 K HN 0.810 nan 8.250 nan 0.000 0.466 44 N N -0.157 118.558 118.700 0.025 0.000 2.449 44 N HA 0.034 4.774 4.740 0.000 0.000 0.191 44 N C 0.897 176.399 175.510 -0.012 0.000 1.161 44 N CA 0.228 53.280 53.050 0.002 0.000 0.863 44 N CB 0.383 38.886 38.487 0.026 0.000 0.980 44 N HN 0.356 nan 8.380 nan 0.000 0.458 45 G N -0.239 108.554 108.800 -0.013 0.000 2.194 45 G HA2 -0.290 3.670 3.960 0.000 0.000 0.236 45 G HA3 -0.290 3.670 3.960 0.000 0.000 0.236 45 G C 0.236 175.101 174.900 -0.058 0.000 0.987 45 G CA -0.081 44.994 45.100 -0.042 0.000 0.635 45 G HN 0.713 nan 8.290 nan 0.000 0.520 46 A N 0.579 123.393 122.820 -0.011 0.000 2.524 46 A HA 0.577 4.897 4.320 0.000 0.000 0.250 46 A C 0.595 178.041 177.584 -0.231 0.000 1.078 46 A CA 1.611 53.554 52.037 -0.156 0.000 0.761 46 A CB 0.190 19.207 19.000 0.028 0.000 1.012 46 A HN 0.842 nan 8.150 nan 0.000 0.500 47 T N 2.631 116.786 114.554 -0.666 0.000 2.861 47 T HA 0.688 5.038 4.350 0.000 0.000 0.287 47 T C -1.025 173.149 174.700 -0.877 0.000 1.003 47 T CA 0.022 61.826 62.100 -0.493 0.000 0.977 47 T CB 0.580 69.290 68.868 -0.264 0.000 0.996 47 T HN 0.395 nan 8.240 nan 0.000 0.448 48 F N 1.517 121.490 119.950 0.038 0.000 2.601 48 F HA 0.527 5.054 4.527 0.000 0.000 0.309 48 F C -0.084 175.748 175.800 0.053 0.000 1.089 48 F CA -1.109 56.927 58.000 0.059 0.000 0.940 48 F CB 2.098 41.154 39.000 0.093 0.000 1.273 48 F HN 0.491 nan 8.300 nan 0.000 0.450 49 Q N 0.419 120.381 119.800 0.269 0.000 2.387 49 Q HA 0.854 5.194 4.340 0.000 0.000 0.273 49 Q C -1.911 174.197 176.000 0.181 0.000 1.089 49 Q CA -1.139 54.763 55.803 0.165 0.000 0.824 49 Q CB 2.598 31.407 28.738 0.118 0.000 1.367 49 Q HN 0.431 nan 8.270 nan 0.000 0.443 50 V N 2.105 122.093 119.914 0.123 0.000 2.350 50 V HA 0.189 4.309 4.120 0.000 0.000 0.276 50 V C -0.023 176.128 176.094 0.096 0.000 1.028 50 V CA -0.601 61.773 62.300 0.124 0.000 0.860 50 V CB 0.942 32.821 31.823 0.094 0.000 0.990 50 V HN 0.784 nan 8.190 nan 0.000 0.453 51 E N 2.542 122.820 120.200 0.130 0.000 2.436 51 E HA 0.127 4.477 4.350 0.000 0.000 0.262 51 E C -0.329 176.301 176.600 0.049 0.000 1.063 51 E CA -0.331 56.136 56.400 0.111 0.000 0.944 51 E CB 0.998 30.808 29.700 0.183 0.000 0.950 51 E HN 0.470 nan 8.360 nan 0.000 0.444 52 V N 4.624 124.563 119.914 0.041 0.000 2.617 52 V HA -0.010 4.110 4.120 0.000 0.000 0.304 52 V C -1.945 174.150 176.094 0.001 0.000 1.040 52 V CA -1.031 61.274 62.300 0.009 0.000 1.149 52 V CB -0.032 31.801 31.823 0.017 0.000 0.914 52 V HN 0.602 nan 8.190 nan 0.000 0.487 53 P HA 0.371 nan 4.420 nan 0.000 0.268 53 P C 0.243 177.569 177.300 0.044 0.000 1.204 53 P CA 0.506 63.492 63.100 -0.190 0.000 0.768 53 P CB 0.755 32.346 31.700 -0.183 0.000 0.842 54 G N 0.292 109.246 108.800 0.257 0.000 2.706 54 G HA2 0.261 4.221 3.960 0.000 0.000 0.307 54 G HA3 0.261 4.221 3.960 0.000 0.000 0.307 54 G C 0.653 175.635 174.900 0.137 0.000 1.307 54 G CA -0.369 44.822 45.100 0.152 0.000 0.790 54 G HN 0.207 nan 8.290 nan 0.000 0.503 55 S N 0.385 116.108 115.700 0.039 0.000 2.419 55 S HA -0.168 4.302 4.470 0.000 0.000 0.235 55 S C 2.324 176.895 174.600 -0.048 0.000 1.019 55 S CA 1.979 60.178 58.200 -0.001 0.000 0.982 55 S CB -0.163 63.025 63.200 -0.020 0.000 0.789 55 S HN 0.686 nan 8.310 nan 0.000 0.490 56 Q N 1.170 120.891 119.800 -0.132 0.000 2.436 56 Q HA -0.044 4.296 4.340 0.000 0.000 0.209 56 Q C -0.478 175.307 176.000 -0.358 0.000 0.965 56 Q CA 0.911 56.546 55.803 -0.280 0.000 0.910 56 Q CB -0.445 28.040 28.738 -0.421 0.000 0.980 56 Q HN 0.605 nan 8.270 nan 0.000 0.491 57 H N 1.400 120.422 119.070 -0.079 0.000 2.467 57 H HA 0.432 4.988 4.556 0.000 0.000 0.331 57 H C 0.231 175.545 175.328 -0.023 0.000 1.120 57 H CA -0.714 55.300 56.048 -0.056 0.000 1.270 57 H CB 1.186 30.922 29.762 -0.044 0.000 1.466 57 H HN 0.253 nan 8.280 nan 0.000 0.504 58 I N -0.978 119.658 120.570 0.111 0.000 2.713 58 I HA 0.185 4.355 4.170 0.000 0.000 0.300 58 I C 0.464 176.629 176.117 0.080 0.000 1.009 58 I CA -0.687 60.660 61.300 0.078 0.000 1.305 58 I CB 1.039 39.080 38.000 0.067 0.000 1.430 58 I HN 0.456 nan 8.210 nan 0.000 0.546 59 D N 1.940 122.372 120.400 0.054 0.000 2.133 59 D HA -0.191 4.449 4.640 0.000 0.000 0.195 59 D C 2.326 178.649 176.300 0.039 0.000 0.997 59 D CA 2.141 56.165 54.000 0.040 0.000 0.840 59 D CB -0.141 40.677 40.800 0.030 0.000 0.947 59 D HN 0.819 nan 8.370 nan 0.000 0.452 60 S N 0.117 115.846 115.700 0.048 0.000 2.442 60 S HA -0.178 4.292 4.470 0.000 0.000 0.236 60 S C 1.744 176.377 174.600 0.056 0.000 1.007 60 S CA 0.801 59.030 58.200 0.049 0.000 0.965 60 S CB -0.349 62.884 63.200 0.055 0.000 0.773 60 S HN 0.324 nan 8.310 nan 0.000 0.504 61 Q N 0.142 119.985 119.800 0.072 0.000 2.432 61 Q HA 0.151 4.491 4.340 0.000 0.000 0.205 61 Q C 1.759 177.772 176.000 0.021 0.000 0.945 61 Q CA 0.497 56.349 55.803 0.081 0.000 0.924 61 Q CB -0.032 28.801 28.738 0.158 0.000 1.016 61 Q HN 0.365 nan 8.270 nan 0.000 0.503 62 K N 1.606 122.006 120.400 0.001 0.000 2.025 62 K HA -0.160 4.160 4.320 0.000 0.000 0.207 62 K C 1.882 178.467 176.600 -0.025 0.000 1.049 62 K CA 1.382 57.645 56.287 -0.042 0.000 0.933 62 K CB -0.020 32.463 32.500 -0.028 0.000 0.714 62 K HN 0.188 nan 8.250 nan 0.000 0.438 63 K N -0.281 120.119 120.400 -0.001 0.000 2.097 63 K HA -0.028 4.292 4.320 0.000 0.000 0.206 63 K C 2.037 178.644 176.600 0.011 0.000 1.049 63 K CA 1.513 57.803 56.287 0.005 0.000 0.933 63 K CB -0.279 32.228 32.500 0.012 0.000 0.717 63 K HN 0.045 nan 8.250 nan 0.000 0.442 64 A N 1.663 124.494 122.820 0.020 0.000 1.969 64 A HA -0.017 4.303 4.320 0.000 0.000 0.218 64 A C 2.144 179.745 177.584 0.029 0.000 1.169 64 A CA 1.037 53.093 52.037 0.032 0.000 0.635 64 A CB -0.499 18.532 19.000 0.051 0.000 0.810 64 A HN 0.310 nan 8.150 nan 0.000 0.445 65 I N -0.248 120.327 120.570 0.007 0.000 2.226 65 I HA -0.201 3.969 4.170 0.000 0.000 0.245 65 I C 2.362 178.483 176.117 0.006 0.000 1.100 65 I CA 1.151 62.448 61.300 -0.005 0.000 1.374 65 I CB -0.180 37.765 38.000 -0.090 0.000 1.057 65 I HN 0.257 nan 8.210 nan 0.000 0.413 66 E N 0.431 120.630 120.200 -0.001 0.000 2.072 66 E HA -0.226 4.124 4.350 0.000 0.000 0.191 66 E C 2.158 178.772 176.600 0.023 0.000 0.985 66 E CA 0.900 57.306 56.400 0.010 0.000 0.801 66 E CB -0.399 29.302 29.700 0.003 0.000 0.750 66 E HN 0.438 nan 8.360 nan 0.000 0.452 67 R N 0.309 120.822 120.500 0.021 0.000 2.081 67 R HA -0.138 4.202 4.340 0.000 0.000 0.235 67 R C 2.314 178.633 176.300 0.033 0.000 1.131 67 R CA 1.683 57.797 56.100 0.023 0.000 0.960 67 R CB -0.199 30.114 30.300 0.021 0.000 0.856 67 R HN 0.063 nan 8.270 nan 0.000 0.436 68 M N 1.242 120.866 119.600 0.041 0.000 2.159 68 M HA -0.122 4.358 4.480 0.000 0.000 0.263 68 M C 1.599 177.945 176.300 0.076 0.000 1.063 68 M CA 1.812 57.144 55.300 0.055 0.000 1.110 68 M CB 0.016 32.654 32.600 0.063 0.000 1.374 68 M HN 0.031 nan 8.290 nan 0.000 0.411 69 K N -0.237 120.214 120.400 0.084 0.000 2.097 69 K HA -0.147 4.173 4.320 0.000 0.000 0.206 69 K C 1.584 178.250 176.600 0.110 0.000 1.049 69 K CA 1.477 57.845 56.287 0.135 0.000 0.933 69 K CB -0.356 32.218 32.500 0.124 0.000 0.717 69 K HN 0.382 nan 8.250 nan 0.000 0.442 70 D N 0.251 120.682 120.400 0.052 0.000 2.117 70 D HA -0.105 4.535 4.640 0.000 0.000 0.198 70 D C 1.871 178.163 176.300 -0.012 0.000 0.982 70 D CA 1.263 55.267 54.000 0.007 0.000 0.828 70 D CB -0.443 40.360 40.800 0.004 0.000 0.967 70 D HN 0.095 nan 8.370 nan 0.000 0.464 71 T N 1.323 115.885 114.554 0.013 0.000 2.720 71 T HA -0.091 4.259 4.350 0.000 0.000 0.268 71 T C 2.178 176.885 174.700 0.012 0.000 1.037 71 T CA 0.650 62.757 62.100 0.011 0.000 1.144 71 T CB -0.251 68.632 68.868 0.025 0.000 0.864 71 T HN 0.135 nan 8.240 nan 0.000 0.444 72 L N 0.322 121.572 121.223 0.046 0.000 2.093 72 L HA -0.031 4.309 4.340 0.000 0.000 0.208 72 L C 2.849 179.669 176.870 -0.083 0.000 1.085 72 L CA 1.259 56.145 54.840 0.078 0.000 0.755 72 L CB -0.518 41.675 42.059 0.223 0.000 0.904 72 L HN 0.162 nan 8.230 nan 0.000 0.435 73 R N 0.884 121.204 120.500 -0.300 0.000 2.066 73 R HA -0.138 4.202 4.340 0.000 0.000 0.232 73 R C 2.325 178.475 176.300 -0.251 0.000 1.131 73 R CA 1.395 57.107 56.100 -0.647 0.000 0.955 73 R CB -0.186 29.738 30.300 -0.626 0.000 0.851 73 R HN 0.260 nan 8.270 nan 0.000 0.432 74 I N 0.838 121.324 120.570 -0.139 0.000 2.179 74 I HA -0.254 3.916 4.170 0.000 0.000 0.242 74 I C 2.613 178.693 176.117 -0.062 0.000 1.088 74 I CA 1.373 62.624 61.300 -0.082 0.000 1.357 74 I CB -0.438 37.531 38.000 -0.051 0.000 1.051 74 I HN 0.299 nan 8.210 nan 0.000 0.409 75 A N 0.187 122.988 122.820 -0.032 0.000 1.908 75 A HA -0.296 4.024 4.320 0.000 0.000 0.218 75 A C 2.313 179.887 177.584 -0.017 0.000 1.181 75 A CA 1.783 53.816 52.037 -0.006 0.000 0.627 75 A CB -1.079 17.944 19.000 0.037 0.000 0.818 75 A HN 0.559 nan 8.150 nan 0.000 0.445 76 Y N 0.407 120.641 120.300 -0.111 0.000 2.145 76 Y HA -0.127 4.423 4.550 0.000 0.000 0.286 76 Y C 1.886 177.721 175.900 -0.109 0.000 1.145 76 Y CA 1.881 59.913 58.100 -0.113 0.000 1.148 76 Y CB -0.331 38.042 38.460 -0.146 0.000 0.981 76 Y HN 0.196 nan 8.280 nan 0.000 0.507 77 L N -0.274 120.798 121.223 -0.252 0.000 2.217 77 L HA -0.134 4.206 4.340 0.000 0.000 0.211 77 L C 2.189 178.909 176.870 -0.251 0.000 1.107 77 L CA 1.700 56.365 54.840 -0.292 0.000 0.783 77 L CB -0.725 41.265 42.059 -0.115 0.000 0.919 77 L HN 0.393 nan 8.230 nan 0.000 0.442 78 T N -4.473 109.974 114.554 -0.179 0.000 3.107 78 T HA 0.050 4.400 4.350 0.000 0.000 0.249 78 T C 0.653 175.278 174.700 -0.125 0.000 1.096 78 T CA -0.226 61.799 62.100 -0.126 0.000 1.012 78 T CB -0.078 68.743 68.868 -0.077 0.000 0.977 78 T HN 0.341 nan 8.240 nan 0.000 0.527 79 E N 0.474 120.565 120.200 -0.182 0.000 2.440 79 E HA -0.190 4.160 4.350 0.000 0.000 0.246 79 E C 0.195 176.768 176.600 -0.046 0.000 1.165 79 E CA 0.072 56.393 56.400 -0.131 0.000 0.726 79 E CB -1.962 27.666 29.700 -0.120 0.000 1.271 79 E HN 0.845 nan 8.360 nan 0.000 0.397 80 A N 0.762 123.564 122.820 -0.030 0.000 2.450 80 A HA 0.485 4.805 4.320 0.000 0.000 0.255 80 A C 0.638 178.250 177.584 0.048 0.000 1.096 80 A CA 0.470 52.510 52.037 0.006 0.000 0.778 80 A CB 0.365 19.368 19.000 0.004 0.000 1.031 80 A HN 0.358 nan 8.150 nan 0.000 0.494 81 K N 1.871 122.302 120.400 0.053 0.000 2.383 81 K HA 0.492 4.812 4.320 0.000 0.000 0.286 81 K C 0.003 176.656 176.600 0.089 0.000 1.051 81 K CA 0.222 56.559 56.287 0.083 0.000 0.974 81 K CB 0.422 32.958 32.500 0.059 0.000 0.968 81 K HN 1.913 nan 8.250 nan 0.000 0.475 82 V N 2.178 122.180 119.914 0.145 0.000 2.461 82 V HA 0.206 4.326 4.120 0.000 0.000 0.275 82 V C 1.131 177.247 176.094 0.038 0.000 1.047 82 V CA 0.062 62.429 62.300 0.111 0.000 0.955 82 V CB 1.280 33.220 31.823 0.194 0.000 0.988 82 V HN 1.070 nan 8.190 nan 0.000 0.471 83 E N 5.108 125.312 120.200 0.007 0.000 2.011 83 E HA 0.064 4.414 4.350 0.000 0.000 0.191 83 E C 0.311 176.880 176.600 -0.053 0.000 0.980 83 E CA 0.805 57.193 56.400 -0.019 0.000 0.814 83 E CB 0.306 29.998 29.700 -0.013 0.000 0.775 83 E HN 0.785 nan 8.360 nan 0.000 0.454 84 K N 0.037 120.403 120.400 -0.057 0.000 2.435 84 K HA 0.493 4.813 4.320 0.000 0.000 0.251 84 K C -1.177 175.360 176.600 -0.106 0.000 0.954 84 K CA -0.573 55.667 56.287 -0.079 0.000 0.820 84 K CB 2.259 34.725 32.500 -0.057 0.000 1.292 84 K HN 0.047 nan 8.250 nan 0.000 0.436 85 L N 1.404 122.538 121.223 -0.149 0.000 2.341 85 L HA 0.463 4.803 4.340 0.000 0.000 0.278 85 L C -0.651 176.147 176.870 -0.119 0.000 1.005 85 L CA -1.057 53.664 54.840 -0.198 0.000 0.818 85 L CB 1.855 43.633 42.059 -0.468 0.000 1.259 85 L HN 0.681 nan 8.230 nan 0.000 0.418 86 c N 5.184 123.702 118.600 -0.137 0.000 2.307 86 c HA 0.749 5.319 4.570 0.000 0.000 0.340 86 c C 0.185 174.147 174.090 -0.214 0.000 1.275 86 c CA -0.392 55.841 56.329 -0.159 0.000 1.811 86 c CB 0.069 42.457 42.510 -0.203 0.000 2.372 86 c HN 0.621 nan 8.230 nan 0.000 0.531 87 V N 4.497 124.325 119.914 -0.143 0.000 3.040 87 V HA 0.703 4.823 4.120 0.000 0.000 0.312 87 V C -0.889 175.081 176.094 -0.206 0.000 1.115 87 V CA -0.910 61.336 62.300 -0.090 0.000 0.998 87 V CB 1.714 33.695 31.823 0.263 0.000 1.042 87 V HN 0.921 nan 8.190 nan 0.000 0.433 88 W N 3.213 124.526 121.300 0.021 0.000 2.322 88 W HA 0.351 5.011 4.660 0.000 0.000 0.307 88 W C 0.474 176.910 176.519 -0.139 0.000 1.220 88 W CA -0.087 57.239 57.345 -0.033 0.000 1.210 88 W CB 1.365 30.811 29.460 -0.023 0.000 1.223 88 W HN 1.016 nan 8.180 nan 0.000 0.511 89 N N 1.199 119.871 118.700 -0.047 0.000 2.268 89 N HA -0.132 4.608 4.740 0.000 0.000 0.204 89 N C 0.212 175.644 175.510 -0.129 0.000 1.124 89 N CA 0.022 52.824 53.050 -0.414 0.000 0.838 89 N CB -0.458 37.822 38.487 -0.345 0.000 0.994 89 N HN 0.248 nan 8.380 nan 0.000 0.489 90 N N 0.046 118.761 118.700 0.024 0.000 2.279 90 N HA 0.086 4.826 4.740 0.000 0.000 0.226 90 N C -0.599 174.934 175.510 0.039 0.000 1.126 90 N CA -0.090 52.983 53.050 0.038 0.000 0.846 90 N CB 0.379 38.894 38.487 0.047 0.000 1.050 90 N HN -0.025 nan 8.380 nan 0.000 0.502 91 K N -0.130 120.306 120.400 0.061 0.000 2.435 91 K HA 0.489 4.809 4.320 0.000 0.000 0.251 91 K C -0.953 175.729 176.600 0.137 0.000 0.954 91 K CA -0.366 55.970 56.287 0.083 0.000 0.820 91 K CB 2.032 34.592 32.500 0.099 0.000 1.292 91 K HN -0.036 nan 8.250 nan 0.000 0.436 92 T N 2.863 117.486 114.554 0.115 0.000 2.840 92 T HA 0.435 4.785 4.350 0.000 0.000 0.287 92 T C -2.322 172.423 174.700 0.076 0.000 0.991 92 T CA -1.329 60.844 62.100 0.122 0.000 0.964 92 T CB 1.576 70.495 68.868 0.085 0.000 0.954 92 T HN 0.288 nan 8.240 nan 0.000 0.438 93 P HA 0.197 nan 4.420 nan 0.000 0.273 93 P C -0.044 177.386 177.300 0.216 0.000 1.250 93 P CA -0.562 62.580 63.100 0.069 0.000 0.793 93 P CB 0.304 31.991 31.700 -0.022 0.000 1.011 94 H N -0.573 118.536 119.070 0.065 0.000 3.064 94 H HA 0.200 4.756 4.556 0.000 0.000 0.329 94 H C 0.232 175.744 175.328 0.308 0.000 1.020 94 H CA -0.436 55.743 56.048 0.218 0.000 1.402 94 H CB 0.435 30.376 29.762 0.298 0.000 1.379 94 H HN 0.455 nan 8.280 nan 0.000 0.594 95 A N 4.997 128.058 122.820 0.403 0.000 2.274 95 A HA 0.320 4.640 4.320 0.000 0.000 0.309 95 A C 0.213 178.030 177.584 0.387 0.000 1.226 95 A CA -0.667 51.605 52.037 0.392 0.000 0.853 95 A CB 0.237 19.471 19.000 0.391 0.000 1.146 95 A HN 0.657 nan 8.150 nan 0.000 0.518 96 I N 2.293 123.034 120.570 0.286 0.000 2.556 96 I HA 0.169 4.339 4.170 0.000 0.000 0.284 96 I C 1.312 177.500 176.117 0.118 0.000 1.114 96 I CA 0.292 61.669 61.300 0.128 0.000 1.418 96 I CB 1.458 39.507 38.000 0.082 0.000 1.394 96 I HN 0.794 nan 8.210 nan 0.000 0.552 97 A N 5.311 128.017 122.820 -0.189 0.000 2.013 97 A HA 0.729 5.049 4.320 0.000 0.000 0.204 97 A C 0.756 178.214 177.584 -0.210 0.000 1.262 97 A CA 0.694 52.491 52.037 -0.400 0.000 0.800 97 A CB 0.302 18.593 19.000 -1.180 0.000 0.909 97 A HN 0.749 nan 8.150 nan 0.000 0.472 98 A N -0.935 121.777 122.820 -0.181 0.000 2.604 98 A HA 0.678 4.998 4.320 0.000 0.000 0.295 98 A C -1.280 176.251 177.584 -0.089 0.000 1.067 98 A CA -0.252 51.719 52.037 -0.110 0.000 0.683 98 A CB 0.723 19.653 19.000 -0.116 0.000 1.281 98 A HN 0.695 nan 8.150 nan 0.000 0.407 99 I N 1.009 121.548 120.570 -0.051 0.000 2.730 99 I HA 0.754 4.924 4.170 0.000 0.000 0.298 99 I C -0.268 175.833 176.117 -0.026 0.000 1.089 99 I CA -0.351 60.925 61.300 -0.041 0.000 1.041 99 I CB 2.297 40.291 38.000 -0.010 0.000 1.235 99 I HN 0.920 nan 8.210 nan 0.000 0.423 100 S N 7.049 122.735 115.700 -0.024 0.000 2.536 100 S HA 0.749 5.219 4.470 0.000 0.000 0.287 100 S C -0.942 173.657 174.600 -0.001 0.000 1.101 100 S CA -0.858 57.334 58.200 -0.013 0.000 0.950 100 S CB 1.885 65.073 63.200 -0.020 0.000 1.056 100 S HN 0.632 nan 8.310 nan 0.000 0.481 101 M N 2.249 121.852 119.600 0.005 0.000 2.327 101 M HA 0.718 5.198 4.480 0.000 0.000 0.298 101 M C -0.794 175.511 176.300 0.007 0.000 1.065 101 M CA -0.574 54.734 55.300 0.013 0.000 0.916 101 M CB 2.443 35.054 32.600 0.019 0.000 1.630 101 M HN 0.981 nan 8.290 nan 0.000 0.442 102 A N 3.420 126.245 122.820 0.008 0.000 2.414 102 A HA 0.922 5.242 4.320 0.000 0.000 0.306 102 A C -0.451 177.137 177.584 0.006 0.000 1.054 102 A CA -0.486 51.554 52.037 0.005 0.000 0.724 102 A CB 1.427 20.428 19.000 0.001 0.000 1.267 102 A HN 1.006 nan 8.150 nan 0.000 0.418 103 N N 0.000 118.702 118.700 0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.052 53.050 0.003 0.000 0.885 103 N CB 0.000 38.490 38.487 0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667