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 3chb_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLCA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPRAIAAIS 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 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.103 62.100 0.005 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 P HA 0.408 nan 4.420 nan 0.000 0.277 2 P C 0.112 177.415 177.300 0.004 0.000 1.240 2 P CA -0.458 62.645 63.100 0.006 0.000 0.798 2 P CB 1.007 32.716 31.700 0.015 0.000 0.979 3 Q N 0.615 120.414 119.800 -0.000 0.000 2.408 3 Q HA 0.067 4.407 4.340 0.001 0.000 0.205 3 Q C 0.146 176.144 176.000 -0.004 0.000 0.919 3 Q CA 0.663 56.465 55.803 -0.002 0.000 0.932 3 Q CB 0.019 28.755 28.738 -0.004 0.000 1.058 3 Q HN 0.726 nan 8.270 nan 0.000 0.517 4 N N -2.041 116.656 118.700 -0.006 0.000 2.927 4 N HA 0.144 4.885 4.740 0.001 0.000 0.248 4 N C 0.022 175.523 175.510 -0.015 0.000 1.443 4 N CA -0.618 52.426 53.050 -0.011 0.000 0.870 4 N CB 0.214 38.693 38.487 -0.013 0.000 1.444 4 N HN -0.124 nan 8.380 nan 0.000 0.519 5 I N -0.363 120.192 120.570 -0.024 0.000 2.361 5 I HA -0.221 3.949 4.170 0.001 0.000 0.251 5 I C 1.031 177.125 176.117 -0.038 0.000 1.133 5 I CA 1.579 62.857 61.300 -0.037 0.000 1.413 5 I CB -0.093 37.876 38.000 -0.051 0.000 1.073 5 I HN 0.725 nan 8.210 nan 0.000 0.424 6 T N 0.527 115.062 114.554 -0.032 0.000 2.708 6 T HA -0.167 4.184 4.350 0.001 0.000 0.266 6 T C 1.430 176.119 174.700 -0.019 0.000 1.037 6 T CA 1.696 63.777 62.100 -0.031 0.000 1.146 6 T CB -0.305 68.546 68.868 -0.029 0.000 0.865 6 T HN 0.388 nan 8.240 nan 0.000 0.435 7 D N 0.923 121.316 120.400 -0.012 0.000 2.144 7 D HA 0.002 4.643 4.640 0.001 0.000 0.200 7 D C 2.041 178.346 176.300 0.009 0.000 0.978 7 D CA 0.395 54.391 54.000 -0.006 0.000 0.833 7 D CB -0.476 40.320 40.800 -0.007 0.000 0.961 7 D HN 0.254 nan 8.370 nan 0.000 0.470 8 L N 0.436 121.671 121.223 0.019 0.000 2.017 8 L HA -0.204 4.136 4.340 0.001 0.000 0.208 8 L C 2.549 179.489 176.870 0.116 0.000 1.073 8 L CA 1.544 56.423 54.840 0.065 0.000 0.745 8 L CB -0.269 41.814 42.059 0.040 0.000 0.894 8 L HN 0.179 nan 8.230 nan 0.000 0.432 9 C N 0.241 119.559 119.300 0.030 0.000 2.413 9 C HA -0.115 4.346 4.460 0.001 0.000 0.277 9 C C 2.874 177.906 174.990 0.069 0.000 1.265 9 C CA 0.849 59.869 59.018 0.003 0.000 1.752 9 C CB -1.291 26.407 27.740 -0.070 0.000 1.998 9 C HN 0.635 nan 8.230 nan 0.000 0.489 10 A N -0.201 122.640 122.820 0.034 0.000 2.209 10 A HA 0.003 4.323 4.320 0.001 0.000 0.212 10 A C 1.927 179.496 177.584 -0.025 0.000 1.158 10 A CA 1.074 53.117 52.037 0.010 0.000 0.742 10 A CB -0.604 18.391 19.000 -0.008 0.000 0.790 10 A HN 0.831 nan 8.150 nan 0.000 0.472 11 E N -1.531 118.654 120.200 -0.025 0.000 2.502 11 E HA 0.042 4.392 4.350 0.001 0.000 0.194 11 E C -0.933 175.355 176.600 -0.519 0.000 1.062 11 E CA 0.139 56.398 56.400 -0.235 0.000 0.867 11 E CB 0.052 29.588 29.700 -0.273 0.000 0.888 11 E HN 0.756 nan 8.360 nan 0.000 0.510 12 Y N -0.657 119.585 120.300 -0.097 0.000 2.499 12 Y HA 0.295 4.845 4.550 0.000 0.000 0.347 12 Y C 0.105 175.968 175.900 -0.061 0.000 0.987 12 Y CA -1.052 57.013 58.100 -0.059 0.000 1.044 12 Y CB 1.082 39.575 38.460 0.054 0.000 1.245 12 Y HN -0.085 nan 8.280 nan 0.000 0.461 13 H N 0.448 119.679 119.070 0.269 0.000 2.607 13 H HA 0.206 4.763 4.556 0.001 0.000 0.367 13 H C -0.157 175.341 175.328 0.283 0.000 1.181 13 H CA 0.095 56.268 56.048 0.208 0.000 1.402 13 H CB 0.299 30.155 29.762 0.158 0.000 1.474 13 H HN 0.710 nan 8.280 nan 0.000 0.596 14 N N -0.720 118.191 118.700 0.351 0.000 2.747 14 N HA -0.193 4.548 4.740 0.001 0.000 0.249 14 N C -0.942 174.736 175.510 0.281 0.000 1.107 14 N CA 0.772 54.005 53.050 0.305 0.000 0.707 14 N CB -0.917 37.780 38.487 0.349 0.000 1.054 14 N HN 0.716 nan 8.380 nan 0.000 0.555 15 T N -2.465 112.181 114.554 0.153 0.000 2.930 15 T HA 0.674 5.025 4.350 0.001 0.000 0.290 15 T C -0.594 174.121 174.700 0.024 0.000 1.052 15 T CA -0.835 61.271 62.100 0.009 0.000 1.017 15 T CB 2.823 71.602 68.868 -0.149 0.000 1.137 15 T HN 0.289 nan 8.240 nan 0.000 0.511 16 Q N 0.660 120.462 119.800 0.003 0.000 2.472 16 Q HA 0.505 4.845 4.340 0.001 0.000 0.281 16 Q C -1.798 174.202 176.000 -0.001 0.000 0.997 16 Q CA -1.148 54.655 55.803 0.001 0.000 0.828 16 Q CB 1.649 30.391 28.738 0.007 0.000 1.443 16 Q HN 0.601 nan 8.270 nan 0.000 0.390 17 I N 2.615 123.153 120.570 -0.054 0.000 2.396 17 I HA 0.296 4.466 4.170 0.001 0.000 0.292 17 I C -0.578 175.468 176.117 -0.118 0.000 0.999 17 I CA -0.417 60.852 61.300 -0.051 0.000 1.310 17 I CB 0.769 38.729 38.000 -0.066 0.000 1.404 17 I HN 0.686 nan 8.210 nan 0.000 0.496 18 H N 3.184 122.197 119.070 -0.095 0.000 2.504 18 H HA 0.326 4.882 4.556 0.000 0.000 0.322 18 H C -0.223 175.023 175.328 -0.138 0.000 1.055 18 H CA -0.256 55.739 56.048 -0.089 0.000 1.231 18 H CB 1.115 30.829 29.762 -0.080 0.000 1.417 18 H HN 0.380 nan 8.280 nan 0.000 0.472 19 T N 5.896 120.428 114.554 -0.038 0.000 2.762 19 T HA 0.097 4.447 4.350 0.001 0.000 0.303 19 T C 0.922 175.574 174.700 -0.080 0.000 0.977 19 T CA -0.517 61.545 62.100 -0.062 0.000 0.961 19 T CB 0.405 69.241 68.868 -0.053 0.000 0.944 19 T HN 0.307 nan 8.240 nan 0.000 0.481 20 L N 2.221 123.360 121.223 -0.140 0.000 2.269 20 L HA 0.260 4.600 4.340 0.001 0.000 0.200 20 L C 1.196 178.010 176.870 -0.092 0.000 1.069 20 L CA 0.666 55.383 54.840 -0.205 0.000 0.804 20 L CB -1.125 40.621 42.059 -0.523 0.000 0.987 20 L HN 0.629 nan 8.230 nan 0.000 0.468 21 N N 2.011 120.679 118.700 -0.054 0.000 2.699 21 N HA -0.218 4.523 4.740 0.001 0.000 0.256 21 N C -0.366 175.170 175.510 0.043 0.000 0.993 21 N CA 1.010 54.060 53.050 -0.001 0.000 0.759 21 N CB -0.820 37.665 38.487 -0.003 0.000 0.906 21 N HN 0.453 nan 8.380 nan 0.000 0.541 22 D N -0.519 119.936 120.400 0.091 0.000 2.623 22 D HA 0.238 4.878 4.640 0.001 0.000 0.241 22 D C -0.624 175.857 176.300 0.303 0.000 1.241 22 D CA -0.680 53.433 54.000 0.188 0.000 0.788 22 D CB 1.128 42.068 40.800 0.234 0.000 1.413 22 D HN 0.198 nan 8.370 nan 0.000 0.429 23 K N 1.177 121.726 120.400 0.249 0.000 2.180 23 K HA 0.405 4.726 4.320 0.001 0.000 0.251 23 K C 0.141 176.891 176.600 0.250 0.000 1.014 23 K CA -0.490 55.927 56.287 0.217 0.000 0.913 23 K CB 0.719 33.280 32.500 0.101 0.000 1.008 23 K HN 0.371 nan 8.250 nan 0.000 0.490 24 I N 2.135 122.761 120.570 0.092 0.000 2.556 24 I HA -0.030 4.140 4.170 0.001 0.000 0.284 24 I C 0.824 177.004 176.117 0.106 0.000 1.114 24 I CA -0.194 61.005 61.300 -0.168 0.000 1.418 24 I CB 0.350 38.329 38.000 -0.035 0.000 1.394 24 I HN 0.685 nan 8.210 nan 0.000 0.552 25 F N 5.040 124.919 119.950 -0.118 0.000 2.270 25 F HA 0.016 4.543 4.527 0.000 0.000 0.295 25 F C 1.230 177.093 175.800 0.104 0.000 1.087 25 F CA 0.527 58.556 58.000 0.047 0.000 1.365 25 F CB 0.377 39.390 39.000 0.021 0.000 1.056 25 F HN 0.529 nan 8.300 nan 0.000 0.506 26 S N -1.448 114.274 115.700 0.037 0.000 2.556 26 S HA 0.409 4.879 4.470 0.001 0.000 0.271 26 S C -1.651 172.757 174.600 -0.320 0.000 1.135 26 S CA -0.589 57.487 58.200 -0.207 0.000 0.858 26 S CB 1.584 64.748 63.200 -0.060 0.000 1.114 26 S HN 0.206 nan 8.310 nan 0.000 0.468 27 Y N 1.226 121.108 120.300 -0.697 0.000 2.361 27 Y HA 0.642 5.192 4.550 0.001 0.000 0.337 27 Y C -0.934 174.771 175.900 -0.325 0.000 0.965 27 Y CA -0.111 57.670 58.100 -0.531 0.000 1.091 27 Y CB 2.140 40.155 38.460 -0.743 0.000 1.182 27 Y HN 0.888 nan 8.280 nan 0.000 0.450 28 T N 6.561 120.654 114.554 -0.770 0.000 2.861 28 T HA 0.437 4.787 4.350 0.001 0.000 0.287 28 T C -1.331 172.973 174.700 -0.660 0.000 1.003 28 T CA -0.865 60.923 62.100 -0.519 0.000 0.977 28 T CB 1.405 70.099 68.868 -0.290 0.000 0.996 28 T HN 0.720 nan 8.240 nan 0.000 0.448 29 E N 0.676 120.656 120.200 -0.366 0.000 2.383 29 E HA 0.711 5.061 4.350 0.001 0.000 0.275 29 E C -1.344 175.198 176.600 -0.097 0.000 0.918 29 E CA -0.940 55.328 56.400 -0.220 0.000 0.764 29 E CB 2.090 31.731 29.700 -0.097 0.000 1.252 29 E HN 0.428 nan 8.360 nan 0.000 0.449 30 S N 1.619 117.278 115.700 -0.067 0.000 2.536 30 S HA 0.381 4.851 4.470 0.001 0.000 0.287 30 S C -0.057 174.532 174.600 -0.019 0.000 1.101 30 S CA -0.801 57.375 58.200 -0.039 0.000 0.950 30 S CB 1.041 64.215 63.200 -0.044 0.000 1.056 30 S HN 0.631 nan 8.310 nan 0.000 0.481 31 L N 2.804 124.021 121.223 -0.010 0.000 2.693 31 L HA 0.713 5.054 4.340 0.001 0.000 0.235 31 L C 0.830 177.697 176.870 -0.005 0.000 1.127 31 L CA -0.091 54.747 54.840 -0.004 0.000 0.914 31 L CB -0.644 41.416 42.059 0.001 0.000 1.193 31 L HN 0.586 nan 8.230 nan 0.000 0.502 32 A N 1.048 123.863 122.820 -0.009 0.000 2.498 32 A HA 0.521 4.842 4.320 0.001 0.000 0.239 32 A C 0.983 178.563 177.584 -0.006 0.000 1.068 32 A CA 0.259 52.291 52.037 -0.008 0.000 0.766 32 A CB -0.444 18.550 19.000 -0.011 0.000 1.003 32 A HN 0.450 nan 8.150 nan 0.000 0.497 33 G N 0.768 109.565 108.800 -0.004 0.000 2.340 33 G HA2 0.393 4.354 3.960 0.001 0.000 0.245 33 G HA3 0.393 4.354 3.960 0.001 0.000 0.245 33 G C 0.545 175.443 174.900 -0.003 0.000 1.294 33 G CA 0.214 45.312 45.100 -0.003 0.000 0.896 33 G HN 0.996 nan 8.290 nan 0.000 0.522 34 K N 0.196 120.596 120.400 -0.001 0.000 3.547 34 K HA -0.154 4.167 4.320 0.001 0.000 0.309 34 K C 0.673 177.272 176.600 -0.001 0.000 1.324 34 K CA 1.159 57.446 56.287 -0.000 0.000 0.988 34 K CB -0.538 31.961 32.500 -0.002 0.000 1.261 34 K HN 0.467 nan 8.250 nan 0.000 0.444 35 R N 1.125 121.622 120.500 -0.004 0.000 2.734 35 R HA 0.109 4.449 4.340 0.001 0.000 0.395 35 R C -1.010 175.284 176.300 -0.009 0.000 1.096 35 R CA -0.154 55.941 56.100 -0.007 0.000 1.071 35 R CB 0.609 30.901 30.300 -0.013 0.000 1.348 35 R HN 0.169 nan 8.270 nan 0.000 0.600 36 E N 2.471 122.669 120.200 -0.003 0.000 1.865 36 E HA 0.208 4.558 4.350 0.001 0.000 0.269 36 E C 0.535 177.133 176.600 -0.003 0.000 1.177 36 E CA 0.130 56.528 56.400 -0.003 0.000 0.932 36 E CB 0.406 30.107 29.700 0.001 0.000 1.066 36 E HN 0.286 nan 8.360 nan 0.000 0.405 37 M N -0.434 119.156 119.600 -0.015 0.000 2.773 37 M HA 0.858 5.339 4.480 0.001 0.000 0.270 37 M C -1.602 174.663 176.300 -0.058 0.000 1.238 37 M CA -1.226 54.062 55.300 -0.019 0.000 0.832 37 M CB 1.829 34.422 32.600 -0.013 0.000 1.672 37 M HN 0.184 nan 8.290 nan 0.000 0.480 38 A N 1.462 124.243 122.820 -0.065 0.000 2.413 38 A HA 0.960 5.281 4.320 0.001 0.000 0.307 38 A C -1.291 176.209 177.584 -0.140 0.000 1.087 38 A CA -0.836 51.100 52.037 -0.170 0.000 0.750 38 A CB 1.496 20.409 19.000 -0.144 0.000 1.296 38 A HN 0.839 nan 8.150 nan 0.000 0.423 39 I N 2.087 122.517 120.570 -0.233 0.000 2.569 39 I HA 0.455 4.625 4.170 0.001 0.000 0.290 39 I C -0.664 175.349 176.117 -0.174 0.000 1.088 39 I CA -0.441 60.778 61.300 -0.135 0.000 1.047 39 I CB 1.951 39.882 38.000 -0.115 0.000 1.237 39 I HN 0.734 nan 8.210 nan 0.000 0.421 40 I N 2.205 122.757 120.570 -0.029 0.000 2.740 40 I HA 0.862 5.033 4.170 0.001 0.000 0.303 40 I C -0.255 175.878 176.117 0.026 0.000 1.044 40 I CA -0.389 60.896 61.300 -0.024 0.000 1.064 40 I CB 2.366 40.381 38.000 0.026 0.000 1.249 40 I HN 0.604 nan 8.210 nan 0.000 0.433 41 T N 0.595 115.123 114.554 -0.043 0.000 2.906 41 T HA 0.695 5.045 4.350 0.001 0.000 0.295 41 T C -0.920 173.701 174.700 -0.132 0.000 1.075 41 T CA -0.515 61.601 62.100 0.027 0.000 1.005 41 T CB 1.649 70.562 68.868 0.076 0.000 1.136 41 T HN 0.458 nan 8.240 nan 0.000 0.498 42 F N 0.560 120.620 119.950 0.183 0.000 2.541 42 F HA 0.603 5.130 4.527 0.000 0.000 0.331 42 F C 1.794 177.580 175.800 -0.023 0.000 1.057 42 F CA -1.350 56.754 58.000 0.174 0.000 0.975 42 F CB 1.892 40.997 39.000 0.175 0.000 1.246 42 F HN 0.716 nan 8.300 nan 0.000 0.484 43 K N 0.845 121.316 120.400 0.118 0.000 2.211 43 K HA -0.204 4.116 4.320 0.001 0.000 0.204 43 K C 1.478 177.994 176.600 -0.140 0.000 1.047 43 K CA 1.755 57.902 56.287 -0.234 0.000 0.935 43 K CB -0.139 32.342 32.500 -0.032 0.000 0.728 43 K HN 0.689 nan 8.250 nan 0.000 0.452 44 N N -0.466 118.247 118.700 0.021 0.000 2.521 44 N HA -0.033 4.707 4.740 0.001 0.000 0.188 44 N C 1.022 176.525 175.510 -0.012 0.000 1.146 44 N CA 1.244 54.298 53.050 0.008 0.000 0.893 44 N CB 0.268 38.785 38.487 0.049 0.000 0.975 44 N HN 0.364 nan 8.380 nan 0.000 0.451 45 G N -1.085 107.695 108.800 -0.032 0.000 2.234 45 G HA2 -0.222 3.738 3.960 0.001 0.000 0.235 45 G HA3 -0.222 3.738 3.960 0.001 0.000 0.235 45 G C 0.275 175.157 174.900 -0.031 0.000 0.997 45 G CA 0.207 45.277 45.100 -0.050 0.000 0.623 45 G HN 0.841 nan 8.290 nan 0.000 0.514 46 A N 0.629 123.463 122.820 0.023 0.000 2.546 46 A HA 0.543 4.863 4.320 0.001 0.000 0.243 46 A C 0.619 178.084 177.584 -0.198 0.000 1.063 46 A CA 1.725 53.702 52.037 -0.100 0.000 0.757 46 A CB 0.140 19.170 19.000 0.050 0.000 0.991 46 A HN 0.887 nan 8.150 nan 0.000 0.503 47 T N 2.643 116.848 114.554 -0.582 0.000 2.841 47 T HA 0.682 5.032 4.350 0.001 0.000 0.283 47 T C -0.940 173.279 174.700 -0.800 0.000 1.000 47 T CA 0.057 61.888 62.100 -0.449 0.000 0.977 47 T CB 0.541 69.269 68.868 -0.233 0.000 0.979 47 T HN 0.395 nan 8.240 nan 0.000 0.446 48 F N 1.471 121.448 119.950 0.044 0.000 2.601 48 F HA 0.527 5.055 4.527 0.001 0.000 0.309 48 F C 0.013 175.828 175.800 0.025 0.000 1.089 48 F CA -1.162 56.859 58.000 0.036 0.000 0.940 48 F CB 2.044 41.082 39.000 0.064 0.000 1.273 48 F HN 0.483 nan 8.300 nan 0.000 0.450 49 Q N 0.311 120.239 119.800 0.213 0.000 2.351 49 Q HA 0.842 5.182 4.340 0.001 0.000 0.273 49 Q C -1.819 174.269 176.000 0.147 0.000 1.077 49 Q CA -1.155 54.723 55.803 0.126 0.000 0.843 49 Q CB 2.495 31.281 28.738 0.079 0.000 1.367 49 Q HN 0.434 nan 8.270 nan 0.000 0.449 50 V N 2.032 122.005 119.914 0.098 0.000 2.364 50 V HA 0.181 4.301 4.120 0.001 0.000 0.272 50 V C -0.020 176.123 176.094 0.081 0.000 1.036 50 V CA -0.554 61.805 62.300 0.099 0.000 0.880 50 V CB 0.799 32.665 31.823 0.072 0.000 0.991 50 V HN 0.772 nan 8.190 nan 0.000 0.460 51 E N 2.598 122.868 120.200 0.116 0.000 2.415 51 E HA 0.157 4.507 4.350 0.001 0.000 0.262 51 E C -0.335 176.322 176.600 0.095 0.000 1.038 51 E CA -0.396 56.072 56.400 0.114 0.000 0.921 51 E CB 1.092 30.894 29.700 0.169 0.000 0.950 51 E HN 0.483 nan 8.360 nan 0.000 0.438 52 V N 4.696 124.657 119.914 0.078 0.000 2.557 52 V HA -0.024 4.096 4.120 0.001 0.000 0.301 52 V C -1.988 174.181 176.094 0.125 0.000 1.026 52 V CA -0.917 61.421 62.300 0.064 0.000 1.137 52 V CB -0.097 31.750 31.823 0.040 0.000 0.917 52 V HN 0.595 nan 8.190 nan 0.000 0.484 53 P HA 0.392 nan 4.420 nan 0.000 0.268 53 P C 0.280 177.679 177.300 0.165 0.000 1.204 53 P CA 0.540 63.706 63.100 0.110 0.000 0.768 53 P CB 0.789 32.486 31.700 -0.006 0.000 0.842 54 G N 0.376 109.315 108.800 0.231 0.000 2.634 54 G HA2 0.323 4.283 3.960 0.001 0.000 0.309 54 G HA3 0.323 4.283 3.960 0.001 0.000 0.309 54 G C 0.674 175.587 174.900 0.021 0.000 1.299 54 G CA -0.060 45.087 45.100 0.079 0.000 0.798 54 G HN 0.313 nan 8.290 nan 0.000 0.490 55 S N -0.320 115.355 115.700 -0.042 0.000 2.474 55 S HA -0.151 4.319 4.470 0.001 0.000 0.235 55 S C 1.833 176.361 174.600 -0.120 0.000 0.997 55 S CA 1.854 60.020 58.200 -0.056 0.000 0.949 55 S CB -0.146 63.025 63.200 -0.049 0.000 0.766 55 S HN 0.727 nan 8.310 nan 0.000 0.517 56 Q N 1.022 120.669 119.800 -0.255 0.000 2.472 56 Q HA 0.053 4.393 4.340 0.001 0.000 0.208 56 Q C -0.435 175.302 176.000 -0.437 0.000 0.958 56 Q CA 0.693 56.265 55.803 -0.384 0.000 0.932 56 Q CB -0.653 27.757 28.738 -0.547 0.000 1.007 56 Q HN 0.780 nan 8.270 nan 0.000 0.508 57 H N 0.885 119.913 119.070 -0.071 0.000 2.492 57 H HA 0.532 5.088 4.556 0.001 0.000 0.345 57 H C 0.049 175.368 175.328 -0.015 0.000 1.136 57 H CA -0.981 55.040 56.048 -0.046 0.000 1.202 57 H CB 1.669 31.410 29.762 -0.036 0.000 1.524 57 H HN 0.210 nan 8.280 nan 0.000 0.506 58 I N -1.195 119.456 120.570 0.136 0.000 2.797 58 I HA 0.277 4.448 4.170 0.001 0.000 0.310 58 I C 0.252 176.417 176.117 0.079 0.000 0.990 58 I CA -0.759 60.593 61.300 0.086 0.000 1.228 58 I CB 1.250 39.295 38.000 0.075 0.000 1.406 58 I HN 0.463 nan 8.210 nan 0.000 0.534 59 D N 1.716 122.149 120.400 0.054 0.000 2.149 59 D HA -0.171 4.469 4.640 0.001 0.000 0.198 59 D C 2.279 178.601 176.300 0.036 0.000 0.990 59 D CA 2.014 56.038 54.000 0.040 0.000 0.839 59 D CB -0.127 40.691 40.800 0.030 0.000 0.948 59 D HN 0.788 nan 8.370 nan 0.000 0.460 60 S N -0.042 115.684 115.700 0.044 0.000 2.469 60 S HA -0.151 4.320 4.470 0.001 0.000 0.238 60 S C 1.686 176.310 174.600 0.040 0.000 0.998 60 S CA 0.651 58.876 58.200 0.041 0.000 0.957 60 S CB -0.280 62.950 63.200 0.050 0.000 0.764 60 S HN 0.322 nan 8.310 nan 0.000 0.514 61 Q N 0.748 120.575 119.800 0.044 0.000 2.389 61 Q HA 0.135 4.475 4.340 0.001 0.000 0.204 61 Q C 1.904 177.885 176.000 -0.032 0.000 0.944 61 Q CA 0.494 56.310 55.803 0.022 0.000 0.908 61 Q CB -0.074 28.692 28.738 0.046 0.000 1.002 61 Q HN 0.614 nan 8.270 nan 0.000 0.493 62 K N 1.119 121.505 120.400 -0.024 0.000 2.032 62 K HA -0.152 4.168 4.320 0.001 0.000 0.209 62 K C 1.882 178.462 176.600 -0.033 0.000 1.048 62 K CA 1.197 57.458 56.287 -0.043 0.000 0.927 62 K CB 0.003 32.493 32.500 -0.016 0.000 0.712 62 K HN 0.061 nan 8.250 nan 0.000 0.441 63 K N 0.364 120.757 120.400 -0.012 0.000 2.148 63 K HA -0.071 4.249 4.320 0.001 0.000 0.204 63 K C 2.172 178.768 176.600 -0.006 0.000 1.050 63 K CA 1.090 57.374 56.287 -0.005 0.000 0.942 63 K CB -0.062 32.440 32.500 0.003 0.000 0.724 63 K HN 0.137 nan 8.250 nan 0.000 0.446 64 A N 1.260 124.077 122.820 -0.006 0.000 1.929 64 A HA -0.093 4.227 4.320 0.001 0.000 0.216 64 A C 2.055 179.634 177.584 -0.008 0.000 1.176 64 A CA 1.028 53.066 52.037 0.001 0.000 0.628 64 A CB -0.440 18.568 19.000 0.014 0.000 0.816 64 A HN 0.144 nan 8.150 nan 0.000 0.444 65 I N -0.185 120.361 120.570 -0.039 0.000 2.179 65 I HA -0.221 3.949 4.170 0.001 0.000 0.242 65 I C 2.405 178.511 176.117 -0.018 0.000 1.088 65 I CA 1.252 62.520 61.300 -0.053 0.000 1.357 65 I CB -0.287 37.623 38.000 -0.150 0.000 1.051 65 I HN 0.265 nan 8.210 nan 0.000 0.409 66 E N 0.562 120.752 120.200 -0.017 0.000 2.077 66 E HA -0.248 4.102 4.350 0.001 0.000 0.193 66 E C 2.149 178.757 176.600 0.013 0.000 0.989 66 E CA 1.029 57.430 56.400 0.002 0.000 0.800 66 E CB -0.464 29.235 29.700 -0.001 0.000 0.746 66 E HN 0.445 nan 8.360 nan 0.000 0.452 67 R N 0.267 120.772 120.500 0.009 0.000 2.081 67 R HA -0.144 4.196 4.340 0.001 0.000 0.235 67 R C 2.319 178.631 176.300 0.020 0.000 1.131 67 R CA 1.666 57.773 56.100 0.012 0.000 0.960 67 R CB -0.202 30.104 30.300 0.009 0.000 0.856 67 R HN 0.071 nan 8.270 nan 0.000 0.436 68 M N 1.245 120.860 119.600 0.025 0.000 2.117 68 M HA -0.137 4.344 4.480 0.001 0.000 0.262 68 M C 1.660 177.998 176.300 0.065 0.000 1.065 68 M CA 1.852 57.175 55.300 0.039 0.000 1.114 68 M CB -0.019 32.605 32.600 0.040 0.000 1.361 68 M HN 0.025 nan 8.290 nan 0.000 0.408 69 K N -0.195 120.248 120.400 0.072 0.000 2.097 69 K HA -0.159 4.162 4.320 0.001 0.000 0.206 69 K C 1.620 178.279 176.600 0.098 0.000 1.049 69 K CA 1.515 57.876 56.287 0.124 0.000 0.933 69 K CB -0.383 32.185 32.500 0.113 0.000 0.717 69 K HN 0.385 nan 8.250 nan 0.000 0.442 70 D N 0.226 120.654 120.400 0.046 0.000 2.104 70 D HA -0.129 4.512 4.640 0.001 0.000 0.194 70 D C 1.896 178.190 176.300 -0.009 0.000 0.994 70 D CA 1.399 55.404 54.000 0.008 0.000 0.830 70 D CB -0.520 40.282 40.800 0.005 0.000 0.959 70 D HN 0.120 nan 8.370 nan 0.000 0.452 71 T N 1.264 115.824 114.554 0.011 0.000 2.684 71 T HA -0.086 4.265 4.350 0.001 0.000 0.267 71 T C 2.219 176.926 174.700 0.012 0.000 1.036 71 T CA 0.654 62.759 62.100 0.009 0.000 1.148 71 T CB -0.318 68.562 68.868 0.020 0.000 0.863 71 T HN 0.123 nan 8.240 nan 0.000 0.436 72 L N 0.455 121.708 121.223 0.051 0.000 2.083 72 L HA -0.066 4.274 4.340 0.001 0.000 0.209 72 L C 2.851 179.679 176.870 -0.071 0.000 1.083 72 L CA 1.316 56.209 54.840 0.089 0.000 0.752 72 L CB -0.543 41.660 42.059 0.238 0.000 0.899 72 L HN 0.175 nan 8.230 nan 0.000 0.433 73 R N 0.769 121.094 120.500 -0.292 0.000 2.073 73 R HA -0.194 4.146 4.340 0.001 0.000 0.234 73 R C 2.363 178.508 176.300 -0.257 0.000 1.134 73 R CA 1.726 57.429 56.100 -0.662 0.000 0.952 73 R CB -0.272 29.672 30.300 -0.594 0.000 0.850 73 R HN 0.320 nan 8.270 nan 0.000 0.433 74 I N 0.479 120.967 120.570 -0.137 0.000 2.439 74 I HA -0.143 4.027 4.170 0.001 0.000 0.251 74 I C 2.157 178.239 176.117 -0.059 0.000 1.139 74 I CA 1.220 62.469 61.300 -0.083 0.000 1.438 74 I CB -0.119 37.847 38.000 -0.057 0.000 1.085 74 I HN 0.330 nan 8.210 nan 0.000 0.427 75 A N 0.372 123.175 122.820 -0.029 0.000 1.883 75 A HA -0.326 3.995 4.320 0.001 0.000 0.217 75 A C 2.240 179.819 177.584 -0.008 0.000 1.186 75 A CA 2.006 54.041 52.037 -0.002 0.000 0.624 75 A CB -1.277 17.747 19.000 0.041 0.000 0.822 75 A HN 0.644 nan 8.150 nan 0.000 0.444 76 Y N 0.518 120.758 120.300 -0.100 0.000 2.097 76 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 76 Y C 1.950 177.790 175.900 -0.099 0.000 1.152 76 Y CA 2.101 60.141 58.100 -0.101 0.000 1.136 76 Y CB -0.425 37.957 38.460 -0.130 0.000 0.975 76 Y HN 0.206 nan 8.280 nan 0.000 0.498 77 L N -0.371 120.702 121.223 -0.251 0.000 2.201 77 L HA -0.144 4.196 4.340 0.001 0.000 0.212 77 L C 2.219 178.941 176.870 -0.245 0.000 1.105 77 L CA 1.750 56.418 54.840 -0.287 0.000 0.775 77 L CB -0.713 41.280 42.059 -0.111 0.000 0.913 77 L HN 0.437 nan 8.230 nan 0.000 0.440 78 T N -4.696 109.754 114.554 -0.175 0.000 3.086 78 T HA 0.078 4.429 4.350 0.001 0.000 0.250 78 T C 0.638 175.265 174.700 -0.121 0.000 1.074 78 T CA -0.204 61.822 62.100 -0.123 0.000 0.988 78 T CB 0.004 68.827 68.868 -0.075 0.000 0.988 78 T HN 0.368 nan 8.240 nan 0.000 0.530 79 E N 0.328 120.427 120.200 -0.169 0.000 2.586 79 E HA -0.178 4.173 4.350 0.001 0.000 0.259 79 E C 0.235 176.810 176.600 -0.042 0.000 1.107 79 E CA 0.090 56.418 56.400 -0.121 0.000 0.754 79 E CB -2.115 27.518 29.700 -0.112 0.000 1.335 79 E HN 0.845 nan 8.360 nan 0.000 0.411 80 A N 1.526 124.330 122.820 -0.027 0.000 2.488 80 A HA 0.166 4.486 4.320 0.001 0.000 0.249 80 A C 0.516 178.129 177.584 0.048 0.000 1.083 80 A CA 0.096 52.137 52.037 0.008 0.000 0.768 80 A CB 0.491 19.495 19.000 0.007 0.000 1.017 80 A HN 0.224 nan 8.150 nan 0.000 0.496 81 K N 2.708 123.138 120.400 0.050 0.000 2.416 81 K HA 0.297 4.617 4.320 0.001 0.000 0.283 81 K C -0.738 175.912 176.600 0.084 0.000 1.037 81 K CA -0.171 56.162 56.287 0.077 0.000 0.995 81 K CB 0.272 32.804 32.500 0.053 0.000 0.938 81 K HN 0.437 nan 8.250 nan 0.000 0.475 82 V N 5.191 125.187 119.914 0.137 0.000 2.432 82 V HA 0.017 4.137 4.120 0.001 0.000 0.271 82 V C 1.379 177.491 176.094 0.031 0.000 1.046 82 V CA -0.123 62.242 62.300 0.108 0.000 0.945 82 V CB 1.154 33.112 31.823 0.226 0.000 0.992 82 V HN 0.954 nan 8.190 nan 0.000 0.471 83 E N 4.577 124.777 120.200 0.000 0.000 2.011 83 E HA 0.037 4.388 4.350 0.001 0.000 0.191 83 E C 0.311 176.873 176.600 -0.063 0.000 0.980 83 E CA 0.792 57.177 56.400 -0.026 0.000 0.814 83 E CB 0.387 30.075 29.700 -0.020 0.000 0.775 83 E HN 0.646 nan 8.360 nan 0.000 0.454 84 K N 0.096 120.454 120.400 -0.070 0.000 2.385 84 K HA 0.507 4.827 4.320 0.001 0.000 0.248 84 K C -1.090 175.431 176.600 -0.132 0.000 0.955 84 K CA -0.575 55.653 56.287 -0.099 0.000 0.816 84 K CB 2.300 34.755 32.500 -0.074 0.000 1.250 84 K HN 0.041 nan 8.250 nan 0.000 0.434 85 L N 1.204 122.316 121.223 -0.185 0.000 2.346 85 L HA 0.466 4.807 4.340 0.001 0.000 0.276 85 L C -0.717 176.049 176.870 -0.173 0.000 1.006 85 L CA -1.055 53.640 54.840 -0.243 0.000 0.817 85 L CB 1.906 43.659 42.059 -0.510 0.000 1.272 85 L HN 0.680 nan 8.230 nan 0.000 0.421 86 C N 5.003 124.190 119.300 -0.188 0.000 2.285 86 C HA 0.747 5.208 4.460 0.001 0.000 0.335 86 C C 0.129 174.954 174.990 -0.276 0.000 1.267 86 C CA -0.444 58.449 59.018 -0.207 0.000 1.762 86 C CB -0.046 27.541 27.740 -0.254 0.000 2.365 86 C HN 0.610 nan 8.230 nan 0.000 0.527 87 V N 4.736 124.539 119.914 -0.185 0.000 2.914 87 V HA 0.689 4.809 4.120 0.001 0.000 0.314 87 V C -0.761 175.261 176.094 -0.119 0.000 1.084 87 V CA -0.900 61.333 62.300 -0.111 0.000 0.963 87 V CB 1.661 33.551 31.823 0.112 0.000 1.025 87 V HN 0.917 nan 8.190 nan 0.000 0.432 88 W N 3.671 125.017 121.300 0.076 0.000 2.311 88 W HA 0.331 4.991 4.660 0.000 0.000 0.310 88 W C 0.544 177.124 176.519 0.103 0.000 1.274 88 W CA -0.085 57.308 57.345 0.080 0.000 1.215 88 W CB 1.296 30.790 29.460 0.057 0.000 1.227 88 W HN 1.010 nan 8.180 nan 0.000 0.523 89 N N 1.412 120.292 118.700 0.301 0.000 2.235 89 N HA -0.139 4.601 4.740 0.001 0.000 0.209 89 N C 0.306 175.920 175.510 0.174 0.000 1.122 89 N CA 0.023 53.204 53.050 0.218 0.000 0.845 89 N CB -0.526 38.071 38.487 0.184 0.000 1.004 89 N HN 0.280 nan 8.380 nan 0.000 0.499 90 N N 0.417 119.232 118.700 0.192 0.000 2.295 90 N HA 0.046 4.787 4.740 0.001 0.000 0.221 90 N C -0.631 174.929 175.510 0.084 0.000 1.129 90 N CA -0.001 53.120 53.050 0.118 0.000 0.836 90 N CB 0.272 38.821 38.487 0.104 0.000 1.040 90 N HN -0.013 nan 8.380 nan 0.000 0.494 91 K N -0.256 120.209 120.400 0.108 0.000 2.477 91 K HA 0.426 4.746 4.320 0.001 0.000 0.255 91 K C -1.035 175.607 176.600 0.070 0.000 0.952 91 K CA -0.397 55.935 56.287 0.075 0.000 0.826 91 K CB 2.007 34.558 32.500 0.086 0.000 1.331 91 K HN -0.084 nan 8.250 nan 0.000 0.437 92 T N 3.104 117.681 114.554 0.039 0.000 2.847 92 T HA 0.404 4.754 4.350 0.001 0.000 0.291 92 T C -2.378 172.327 174.700 0.009 0.000 0.998 92 T CA -1.294 60.817 62.100 0.018 0.000 0.967 92 T CB 1.460 70.331 68.868 0.005 0.000 0.954 92 T HN 0.242 nan 8.240 nan 0.000 0.441 93 P HA 0.275 nan 4.420 nan 0.000 0.269 93 P C -0.061 177.269 177.300 0.050 0.000 1.217 93 P CA -0.709 62.383 63.100 -0.013 0.000 0.783 93 P CB 0.526 32.210 31.700 -0.027 0.000 0.898 94 R N 0.878 121.404 120.500 0.043 0.000 2.583 94 R HA 0.318 4.659 4.340 0.001 0.000 0.274 94 R C 0.135 176.601 176.300 0.277 0.000 0.998 94 R CA -0.138 56.068 56.100 0.176 0.000 1.081 94 R CB -0.989 29.433 30.300 0.204 0.000 0.940 94 R HN 0.544 nan 8.270 nan 0.000 0.413 95 A N 4.533 127.544 122.820 0.320 0.000 2.276 95 A HA 0.449 4.770 4.320 0.001 0.000 0.316 95 A C 0.172 177.981 177.584 0.376 0.000 1.229 95 A CA -0.721 51.531 52.037 0.358 0.000 0.851 95 A CB 0.283 19.519 19.000 0.393 0.000 1.165 95 A HN 0.702 nan 8.150 nan 0.000 0.513 96 I N 2.580 123.306 120.570 0.261 0.000 2.533 96 I HA 0.137 4.307 4.170 0.001 0.000 0.284 96 I C 1.353 177.526 176.117 0.092 0.000 1.109 96 I CA 0.151 61.508 61.300 0.095 0.000 1.412 96 I CB 1.409 39.442 38.000 0.056 0.000 1.396 96 I HN 0.798 nan 8.210 nan 0.000 0.543 97 A N 5.497 128.159 122.820 -0.263 0.000 1.973 97 A HA 0.681 5.001 4.320 0.001 0.000 0.210 97 A C 0.854 178.275 177.584 -0.272 0.000 1.200 97 A CA 0.804 52.536 52.037 -0.509 0.000 0.707 97 A CB 0.239 18.424 19.000 -1.359 0.000 0.862 97 A HN 0.764 nan 8.150 nan 0.000 0.461 98 A N -1.175 121.506 122.820 -0.232 0.000 2.612 98 A HA 0.676 4.996 4.320 0.001 0.000 0.293 98 A C -1.309 176.201 177.584 -0.122 0.000 1.075 98 A CA -0.251 51.698 52.037 -0.147 0.000 0.680 98 A CB 0.671 19.581 19.000 -0.150 0.000 1.279 98 A HN 0.677 nan 8.150 nan 0.000 0.411 99 I N 0.918 121.442 120.570 -0.076 0.000 2.730 99 I HA 0.706 4.876 4.170 0.001 0.000 0.298 99 I C -0.322 175.770 176.117 -0.042 0.000 1.089 99 I CA -0.344 60.920 61.300 -0.061 0.000 1.041 99 I CB 2.307 40.292 38.000 -0.025 0.000 1.235 99 I HN 0.903 nan 8.210 nan 0.000 0.423 100 S N 7.082 122.758 115.700 -0.040 0.000 2.513 100 S HA 0.748 5.218 4.470 0.001 0.000 0.299 100 S C -0.849 173.745 174.600 -0.010 0.000 1.087 100 S CA -0.893 57.293 58.200 -0.025 0.000 1.012 100 S CB 1.934 65.116 63.200 -0.031 0.000 1.044 100 S HN 0.607 nan 8.310 nan 0.000 0.485 101 M N 2.144 121.743 119.600 -0.001 0.000 2.326 101 M HA 0.750 5.230 4.480 0.001 0.000 0.306 101 M C -0.742 175.561 176.300 0.004 0.000 1.054 101 M CA -0.553 54.753 55.300 0.010 0.000 0.922 101 M CB 2.291 34.901 32.600 0.016 0.000 1.632 101 M HN 1.005 nan 8.290 nan 0.000 0.436 102 A N 2.310 125.134 122.820 0.007 0.000 2.547 102 A HA 0.663 4.984 4.320 0.001 0.000 0.297 102 A C -0.751 176.838 177.584 0.008 0.000 1.056 102 A CA -1.010 51.030 52.037 0.004 0.000 0.688 102 A CB 1.171 20.170 19.000 -0.001 0.000 1.282 102 A HN 0.935 nan 8.150 nan 0.000 0.400 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.489 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667