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 1s5d_1_D 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 0.000 174.704 174.700 0.007 0.000 1.109 1 T CA 0.000 62.105 62.100 0.009 0.000 1.349 1 T CB 0.000 68.875 68.868 0.012 0.000 0.612 2 P HA 0.356 nan 4.420 nan 0.000 0.274 2 P C -0.058 177.247 177.300 0.010 0.000 1.231 2 P CA -0.370 62.737 63.100 0.011 0.000 0.790 2 P CB 0.989 32.703 31.700 0.023 0.000 0.951 3 Q N 0.860 120.662 119.800 0.004 0.000 2.319 3 Q HA 0.122 4.462 4.340 0.000 0.000 0.209 3 Q C 0.112 176.113 176.000 0.001 0.000 0.884 3 Q CA 0.440 56.244 55.803 0.003 0.000 0.938 3 Q CB 0.016 28.754 28.738 0.000 0.000 1.098 3 Q HN 0.716 nan 8.270 nan 0.000 0.517 4 N N -1.978 116.722 118.700 0.000 0.000 3.227 4 N HA 0.139 4.879 4.740 0.000 0.000 0.241 4 N C -0.053 175.454 175.510 -0.006 0.000 1.480 4 N CA -0.652 52.396 53.050 -0.004 0.000 0.886 4 N CB 0.127 38.609 38.487 -0.008 0.000 1.406 4 N HN -0.111 nan 8.380 nan 0.000 0.514 5 I N -0.440 120.121 120.570 -0.015 0.000 2.394 5 I HA -0.197 3.974 4.170 0.000 0.000 0.251 5 I C 0.996 177.096 176.117 -0.028 0.000 1.136 5 I CA 1.531 62.816 61.300 -0.025 0.000 1.425 5 I CB -0.099 37.877 38.000 -0.040 0.000 1.079 5 I HN 0.728 nan 8.210 nan 0.000 0.425 6 T N 0.500 115.038 114.554 -0.026 0.000 2.737 6 T HA -0.167 4.183 4.350 0.000 0.000 0.265 6 T C 1.448 176.139 174.700 -0.016 0.000 1.038 6 T CA 1.633 63.717 62.100 -0.028 0.000 1.144 6 T CB -0.324 68.528 68.868 -0.027 0.000 0.866 6 T HN 0.366 nan 8.240 nan 0.000 0.434 7 D N 1.027 121.422 120.400 -0.009 0.000 2.116 7 D HA -0.074 4.567 4.640 0.000 0.000 0.193 7 D C 2.032 178.338 176.300 0.011 0.000 0.998 7 D CA 0.689 54.687 54.000 -0.003 0.000 0.836 7 D CB -0.546 40.253 40.800 -0.002 0.000 0.951 7 D HN 0.228 nan 8.370 nan 0.000 0.449 8 L N 0.055 121.293 121.223 0.025 0.000 2.012 8 L HA -0.205 4.135 4.340 0.000 0.000 0.210 8 L C 2.559 179.508 176.870 0.131 0.000 1.073 8 L CA 1.498 56.384 54.840 0.077 0.000 0.748 8 L CB -0.289 41.805 42.059 0.059 0.000 0.891 8 L HN 0.170 nan 8.230 nan 0.000 0.431 9 C N -0.099 119.232 119.300 0.052 0.000 2.413 9 C HA -0.130 4.330 4.460 0.000 0.000 0.277 9 C C 2.947 177.984 174.990 0.079 0.000 1.265 9 C CA 0.821 59.861 59.018 0.036 0.000 1.752 9 C CB -1.187 26.520 27.740 -0.055 0.000 1.998 9 C HN 0.657 nan 8.230 nan 0.000 0.489 10 A N -0.313 122.526 122.820 0.032 0.000 2.172 10 A HA -0.075 4.246 4.320 0.000 0.000 0.216 10 A C 1.930 179.503 177.584 -0.019 0.000 1.154 10 A CA 1.254 53.294 52.037 0.007 0.000 0.701 10 A CB -0.571 18.424 19.000 -0.010 0.000 0.789 10 A HN 0.818 nan 8.150 nan 0.000 0.465 11 E N -1.638 118.524 120.200 -0.062 0.000 2.481 11 E HA -0.005 4.345 4.350 0.000 0.000 0.195 11 E C -0.912 175.395 176.600 -0.488 0.000 1.047 11 E CA 0.221 56.445 56.400 -0.293 0.000 0.867 11 E CB 0.031 29.474 29.700 -0.429 0.000 0.858 11 E HN 0.775 nan 8.360 nan 0.000 0.513 12 Y N -0.888 119.430 120.300 0.029 0.000 2.350 12 Y HA 0.155 4.705 4.550 0.001 0.000 0.338 12 Y C 0.829 176.780 175.900 0.084 0.000 0.961 12 Y CA -0.808 57.337 58.100 0.075 0.000 1.100 12 Y CB 1.094 39.590 38.460 0.060 0.000 1.179 12 Y HN -0.080 nan 8.280 nan 0.000 0.454 13 H N 2.495 121.658 119.070 0.155 0.000 2.389 13 H HA -0.118 4.438 4.556 0.000 0.000 0.299 13 H C 0.836 176.231 175.328 0.112 0.000 1.081 13 H CA 2.265 58.372 56.048 0.099 0.000 1.345 13 H CB 0.349 30.155 29.762 0.074 0.000 1.393 13 H HN 0.795 nan 8.280 nan 0.000 0.520 14 N N -0.279 118.525 118.700 0.173 0.000 2.295 14 N HA 0.008 4.748 4.740 0.000 0.000 0.221 14 N C -0.542 175.028 175.510 0.100 0.000 1.129 14 N CA 0.248 53.370 53.050 0.119 0.000 0.836 14 N CB 0.502 39.131 38.487 0.237 0.000 1.040 14 N HN 0.179 nan 8.380 nan 0.000 0.494 15 T N -1.899 112.648 114.554 -0.012 0.000 2.932 15 T HA 0.420 4.770 4.350 0.000 0.000 0.289 15 T C -0.644 173.965 174.700 -0.152 0.000 1.039 15 T CA -0.795 61.209 62.100 -0.161 0.000 1.024 15 T CB 2.213 70.892 68.868 -0.314 0.000 1.090 15 T HN 0.350 nan 8.240 nan 0.000 0.496 16 Q N 0.849 120.538 119.800 -0.184 0.000 2.495 16 Q HA 0.644 4.984 4.340 0.000 0.000 0.287 16 Q C -1.376 174.504 176.000 -0.199 0.000 1.078 16 Q CA -1.274 54.419 55.803 -0.183 0.000 0.793 16 Q CB 1.612 30.224 28.738 -0.211 0.000 1.459 16 Q HN 0.548 nan 8.270 nan 0.000 0.422 17 I N 1.919 122.374 120.570 -0.191 0.000 2.396 17 I HA 0.308 4.478 4.170 0.000 0.000 0.292 17 I C -0.148 175.821 176.117 -0.246 0.000 0.999 17 I CA -0.381 60.819 61.300 -0.166 0.000 1.310 17 I CB 0.969 38.903 38.000 -0.109 0.000 1.404 17 I HN 0.650 nan 8.210 nan 0.000 0.496 18 H N 3.958 122.995 119.070 -0.055 0.000 2.466 18 H HA 0.348 4.905 4.556 0.000 0.000 0.338 18 H C -0.521 174.743 175.328 -0.107 0.000 1.091 18 H CA -0.368 55.656 56.048 -0.041 0.000 1.207 18 H CB 1.901 31.663 29.762 -0.001 0.000 1.466 18 H HN 0.402 nan 8.280 nan 0.000 0.493 19 T N 5.222 119.790 114.554 0.024 0.000 2.756 19 T HA 0.164 4.514 4.350 0.000 0.000 0.290 19 T C 1.186 175.841 174.700 -0.076 0.000 0.985 19 T CA -0.554 61.522 62.100 -0.039 0.000 0.955 19 T CB 0.816 69.666 68.868 -0.030 0.000 0.930 19 T HN 0.283 nan 8.240 nan 0.000 0.451 20 L N 2.119 123.249 121.223 -0.154 0.000 2.433 20 L HA 0.294 4.634 4.340 0.000 0.000 0.200 20 L C 0.997 177.792 176.870 -0.125 0.000 1.059 20 L CA 0.548 55.238 54.840 -0.250 0.000 0.835 20 L CB -0.942 40.753 42.059 -0.607 0.000 1.076 20 L HN 0.658 nan 8.230 nan 0.000 0.481 21 N N 2.363 121.018 118.700 -0.075 0.000 2.686 21 N HA -0.219 4.521 4.740 0.000 0.000 0.261 21 N C -0.400 175.125 175.510 0.025 0.000 1.001 21 N CA 1.077 54.118 53.050 -0.015 0.000 0.764 21 N CB -0.768 37.712 38.487 -0.011 0.000 0.898 21 N HN 0.473 nan 8.380 nan 0.000 0.544 22 D N -0.584 119.859 120.400 0.072 0.000 2.648 22 D HA 0.221 4.861 4.640 0.000 0.000 0.244 22 D C -0.760 175.721 176.300 0.302 0.000 1.244 22 D CA -0.692 53.410 54.000 0.171 0.000 0.772 22 D CB 1.056 41.974 40.800 0.197 0.000 1.379 22 D HN 0.211 nan 8.370 nan 0.000 0.428 23 K N 1.256 121.809 120.400 0.254 0.000 2.219 23 K HA 0.447 4.767 4.320 0.000 0.000 0.258 23 K C 0.124 176.877 176.600 0.256 0.000 1.008 23 K CA -0.538 55.881 56.287 0.221 0.000 0.928 23 K CB 0.765 33.326 32.500 0.103 0.000 0.983 23 K HN 0.374 nan 8.250 nan 0.000 0.484 24 I N 2.456 123.083 120.570 0.095 0.000 2.556 24 I HA -0.047 4.124 4.170 0.000 0.000 0.284 24 I C 0.812 176.995 176.117 0.109 0.000 1.114 24 I CA -0.169 61.035 61.300 -0.161 0.000 1.418 24 I CB 0.290 38.276 38.000 -0.024 0.000 1.394 24 I HN 0.691 nan 8.210 nan 0.000 0.552 25 F N 5.119 125.000 119.950 -0.114 0.000 2.270 25 F HA 0.007 4.535 4.527 0.001 0.000 0.295 25 F C 1.222 177.094 175.800 0.120 0.000 1.087 25 F CA 0.513 58.541 58.000 0.047 0.000 1.365 25 F CB 0.345 39.352 39.000 0.012 0.000 1.056 25 F HN 0.531 nan 8.300 nan 0.000 0.506 26 S N -1.469 114.249 115.700 0.031 0.000 2.556 26 S HA 0.414 4.884 4.470 0.000 0.000 0.271 26 S C -1.632 172.790 174.600 -0.296 0.000 1.135 26 S CA -0.615 57.461 58.200 -0.206 0.000 0.858 26 S CB 1.609 64.754 63.200 -0.090 0.000 1.114 26 S HN 0.197 nan 8.310 nan 0.000 0.468 27 Y N 1.152 121.049 120.300 -0.672 0.000 2.361 27 Y HA 0.656 5.206 4.550 -0.000 0.000 0.337 27 Y C -0.944 174.765 175.900 -0.319 0.000 0.965 27 Y CA -0.120 57.681 58.100 -0.499 0.000 1.091 27 Y CB 2.181 40.236 38.460 -0.676 0.000 1.182 27 Y HN 0.886 nan 8.280 nan 0.000 0.450 28 T N 6.527 120.589 114.554 -0.820 0.000 2.861 28 T HA 0.447 4.797 4.350 0.000 0.000 0.287 28 T C -1.368 172.926 174.700 -0.676 0.000 1.003 28 T CA -0.854 60.920 62.100 -0.543 0.000 0.977 28 T CB 1.374 70.060 68.868 -0.303 0.000 0.996 28 T HN 0.723 nan 8.240 nan 0.000 0.448 29 E N 0.615 120.595 120.200 -0.366 0.000 2.367 29 E HA 0.731 5.081 4.350 0.000 0.000 0.273 29 E C -1.262 175.282 176.600 -0.094 0.000 0.903 29 E CA -0.982 55.291 56.400 -0.212 0.000 0.764 29 E CB 2.059 31.717 29.700 -0.071 0.000 1.252 29 E HN 0.416 nan 8.360 nan 0.000 0.446 30 S N 1.514 117.175 115.700 -0.065 0.000 2.536 30 S HA 0.409 4.880 4.470 0.000 0.000 0.287 30 S C -0.232 174.355 174.600 -0.021 0.000 1.101 30 S CA -0.810 57.366 58.200 -0.040 0.000 0.950 30 S CB 1.067 64.240 63.200 -0.045 0.000 1.056 30 S HN 0.664 nan 8.310 nan 0.000 0.481 31 L N 2.580 123.794 121.223 -0.014 0.000 2.766 31 L HA 0.729 5.069 4.340 0.000 0.000 0.242 31 L C 0.742 177.607 176.870 -0.009 0.000 1.136 31 L CA -0.172 54.663 54.840 -0.007 0.000 0.933 31 L CB -0.544 41.514 42.059 -0.002 0.000 1.241 31 L HN 0.586 nan 8.230 nan 0.000 0.522 32 A N 0.999 123.812 122.820 -0.012 0.000 2.498 32 A HA 0.540 4.861 4.320 0.000 0.000 0.239 32 A C 0.994 178.572 177.584 -0.009 0.000 1.068 32 A CA 0.257 52.288 52.037 -0.011 0.000 0.766 32 A CB -0.426 18.566 19.000 -0.013 0.000 1.003 32 A HN 0.463 nan 8.150 nan 0.000 0.497 33 G N 0.371 109.167 108.800 -0.007 0.000 2.305 33 G HA2 0.404 4.365 3.960 0.000 0.000 0.243 33 G HA3 0.404 4.365 3.960 0.000 0.000 0.243 33 G C 0.754 175.651 174.900 -0.006 0.000 1.288 33 G CA 0.399 45.496 45.100 -0.006 0.000 0.901 33 G HN 1.565 nan 8.290 nan 0.000 0.516 34 K N 0.579 120.976 120.400 -0.005 0.000 3.547 34 K HA -0.143 4.177 4.320 0.000 0.000 0.309 34 K C 1.053 177.651 176.600 -0.004 0.000 1.324 34 K CA 1.621 57.906 56.287 -0.003 0.000 0.988 34 K CB -1.318 31.180 32.500 -0.002 0.000 1.261 34 K HN 0.759 nan 8.250 nan 0.000 0.444 35 R N 0.411 120.907 120.500 -0.007 0.000 2.772 35 R HA 0.198 4.538 4.340 0.000 0.000 0.358 35 R C -0.925 175.367 176.300 -0.014 0.000 1.143 35 R CA -0.260 55.834 56.100 -0.010 0.000 1.153 35 R CB 0.707 30.999 30.300 -0.014 0.000 1.329 35 R HN 0.417 nan 8.270 nan 0.000 0.615 36 E N 2.439 122.632 120.200 -0.012 0.000 1.814 36 E HA 0.190 4.540 4.350 0.000 0.000 0.264 36 E C 0.521 177.112 176.600 -0.014 0.000 1.179 36 E CA 0.112 56.505 56.400 -0.013 0.000 0.972 36 E CB 0.353 30.047 29.700 -0.011 0.000 1.077 36 E HN 0.303 nan 8.360 nan 0.000 0.417 37 M N -0.635 118.952 119.600 -0.021 0.000 2.721 37 M HA 0.865 5.346 4.480 0.000 0.000 0.271 37 M C -1.546 174.723 176.300 -0.052 0.000 1.259 37 M CA -1.231 54.056 55.300 -0.021 0.000 0.835 37 M CB 1.897 34.488 32.600 -0.014 0.000 1.689 37 M HN 0.147 nan 8.290 nan 0.000 0.470 38 A N 1.448 124.234 122.820 -0.057 0.000 2.413 38 A HA 0.951 5.271 4.320 0.000 0.000 0.307 38 A C -1.289 176.213 177.584 -0.135 0.000 1.087 38 A CA -0.836 51.104 52.037 -0.161 0.000 0.750 38 A CB 1.477 20.400 19.000 -0.127 0.000 1.296 38 A HN 0.842 nan 8.150 nan 0.000 0.423 39 I N 1.975 122.399 120.570 -0.243 0.000 2.533 39 I HA 0.470 4.640 4.170 0.000 0.000 0.290 39 I C -0.652 175.360 176.117 -0.174 0.000 1.056 39 I CA -0.505 60.714 61.300 -0.136 0.000 1.057 39 I CB 1.987 39.915 38.000 -0.119 0.000 1.240 39 I HN 0.730 nan 8.210 nan 0.000 0.423 40 I N 2.146 122.703 120.570 -0.022 0.000 2.740 40 I HA 0.848 5.019 4.170 0.000 0.000 0.303 40 I C -0.232 175.896 176.117 0.018 0.000 1.044 40 I CA -0.356 60.932 61.300 -0.020 0.000 1.064 40 I CB 2.329 40.351 38.000 0.036 0.000 1.249 40 I HN 0.606 nan 8.210 nan 0.000 0.433 41 T N 0.485 115.006 114.554 -0.055 0.000 2.901 41 T HA 0.707 5.058 4.350 0.000 0.000 0.293 41 T C -0.902 173.708 174.700 -0.150 0.000 1.084 41 T CA -0.543 61.562 62.100 0.009 0.000 1.008 41 T CB 1.735 70.641 68.868 0.064 0.000 1.170 41 T HN 0.473 nan 8.240 nan 0.000 0.509 42 F N 0.477 120.518 119.950 0.151 0.000 2.575 42 F HA 0.508 5.036 4.527 0.001 0.000 0.330 42 F C 1.763 177.515 175.800 -0.080 0.000 1.056 42 F CA -1.310 56.773 58.000 0.139 0.000 0.964 42 F CB 2.111 41.191 39.000 0.132 0.000 1.258 42 F HN 0.821 nan 8.300 nan 0.000 0.484 43 K N -0.205 120.209 120.400 0.024 0.000 2.209 43 K HA -0.176 4.144 4.320 0.000 0.000 0.204 43 K C 0.891 177.348 176.600 -0.238 0.000 1.048 43 K CA 1.814 57.860 56.287 -0.401 0.000 0.940 43 K CB -0.438 31.943 32.500 -0.199 0.000 0.729 43 K HN 0.608 nan 8.250 nan 0.000 0.451 44 N N 0.601 119.267 118.700 -0.056 0.000 2.521 44 N HA -0.013 4.727 4.740 0.000 0.000 0.188 44 N C 1.139 176.608 175.510 -0.069 0.000 1.146 44 N CA 1.042 54.061 53.050 -0.052 0.000 0.893 44 N CB 0.364 38.844 38.487 -0.011 0.000 0.975 44 N HN 0.524 nan 8.380 nan 0.000 0.451 45 G N -1.372 107.377 108.800 -0.085 0.000 2.213 45 G HA2 -0.182 3.778 3.960 0.000 0.000 0.226 45 G HA3 -0.182 3.778 3.960 0.000 0.000 0.226 45 G C 0.224 175.064 174.900 -0.099 0.000 0.992 45 G CA 0.103 45.144 45.100 -0.098 0.000 0.632 45 G HN 0.802 nan 8.290 nan 0.000 0.511 46 A N 0.481 123.265 122.820 -0.061 0.000 2.520 46 A HA 0.599 4.920 4.320 0.000 0.000 0.245 46 A C 0.530 177.942 177.584 -0.286 0.000 1.072 46 A CA 1.566 53.471 52.037 -0.220 0.000 0.761 46 A CB 0.279 19.216 19.000 -0.105 0.000 1.004 46 A HN 0.831 nan 8.150 nan 0.000 0.499 47 T N 2.619 116.759 114.554 -0.690 0.000 2.848 47 T HA 0.650 5.001 4.350 0.000 0.000 0.285 47 T C -1.023 173.169 174.700 -0.847 0.000 0.995 47 T CA 0.058 61.856 62.100 -0.503 0.000 0.970 47 T CB 0.453 69.154 68.868 -0.278 0.000 0.976 47 T HN 0.391 nan 8.240 nan 0.000 0.441 48 F N 1.735 121.713 119.950 0.046 0.000 2.576 48 F HA 0.557 5.084 4.527 -0.000 0.000 0.313 48 F C 0.114 175.952 175.800 0.062 0.000 1.078 48 F CA -1.155 56.892 58.000 0.078 0.000 0.921 48 F CB 2.015 41.091 39.000 0.127 0.000 1.232 48 F HN 0.463 nan 8.300 nan 0.000 0.459 49 Q N 0.367 120.331 119.800 0.272 0.000 2.348 49 Q HA 0.824 5.164 4.340 0.000 0.000 0.271 49 Q C -1.830 174.284 176.000 0.190 0.000 1.067 49 Q CA -1.135 54.768 55.803 0.167 0.000 0.839 49 Q CB 2.479 31.288 28.738 0.118 0.000 1.354 49 Q HN 0.442 nan 8.270 nan 0.000 0.447 50 V N 2.188 122.179 119.914 0.129 0.000 2.364 50 V HA 0.179 4.299 4.120 0.000 0.000 0.272 50 V C -0.012 176.141 176.094 0.098 0.000 1.036 50 V CA -0.542 61.836 62.300 0.131 0.000 0.880 50 V CB 0.820 32.703 31.823 0.100 0.000 0.991 50 V HN 0.779 nan 8.190 nan 0.000 0.460 51 E N 2.636 122.914 120.200 0.129 0.000 2.418 51 E HA 0.179 4.529 4.350 0.000 0.000 0.261 51 E C -0.341 176.280 176.600 0.035 0.000 1.070 51 E CA -0.441 56.019 56.400 0.100 0.000 0.931 51 E CB 1.085 30.880 29.700 0.158 0.000 0.954 51 E HN 0.482 nan 8.360 nan 0.000 0.439 52 V N 4.315 124.246 119.914 0.028 0.000 2.617 52 V HA -0.029 4.091 4.120 0.000 0.000 0.304 52 V C -1.984 174.097 176.094 -0.022 0.000 1.040 52 V CA -0.944 61.355 62.300 -0.002 0.000 1.149 52 V CB -0.155 31.674 31.823 0.011 0.000 0.914 52 V HN 0.607 nan 8.190 nan 0.000 0.487 53 P HA 0.288 nan 4.420 nan 0.000 0.264 53 P C 0.261 177.582 177.300 0.036 0.000 1.193 53 P CA 0.645 63.637 63.100 -0.179 0.000 0.763 53 P CB 0.581 32.190 31.700 -0.153 0.000 0.810 54 G N 0.505 109.459 108.800 0.257 0.000 2.827 54 G HA2 0.373 4.333 3.960 0.000 0.000 0.296 54 G HA3 0.373 4.333 3.960 0.000 0.000 0.296 54 G C 0.737 175.712 174.900 0.126 0.000 1.362 54 G CA -0.202 44.993 45.100 0.159 0.000 0.809 54 G HN 0.326 nan 8.290 nan 0.000 0.522 55 S N -0.509 115.208 115.700 0.030 0.000 2.474 55 S HA -0.148 4.322 4.470 0.000 0.000 0.235 55 S C 1.878 176.446 174.600 -0.053 0.000 0.997 55 S CA 1.669 59.867 58.200 -0.004 0.000 0.949 55 S CB -0.111 63.080 63.200 -0.016 0.000 0.766 55 S HN 0.701 nan 8.310 nan 0.000 0.517 56 Q N 1.269 120.986 119.800 -0.137 0.000 2.435 56 Q HA -0.015 4.326 4.340 0.000 0.000 0.207 56 Q C -0.442 175.334 176.000 -0.373 0.000 0.956 56 Q CA 0.775 56.413 55.803 -0.275 0.000 0.917 56 Q CB -0.708 27.796 28.738 -0.390 0.000 0.997 56 Q HN 0.723 nan 8.270 nan 0.000 0.497 57 H N 1.503 120.515 119.070 -0.096 0.000 2.525 57 H HA 0.401 4.957 4.556 0.001 0.000 0.339 57 H C 0.356 175.664 175.328 -0.033 0.000 1.109 57 H CA -0.513 55.491 56.048 -0.073 0.000 1.352 57 H CB 1.055 30.782 29.762 -0.059 0.000 1.461 57 H HN 0.282 nan 8.280 nan 0.000 0.533 58 I N -1.061 119.564 120.570 0.092 0.000 2.834 58 I HA 0.220 4.390 4.170 0.000 0.000 0.305 58 I C 0.388 176.552 176.117 0.079 0.000 1.008 58 I CA -0.749 60.593 61.300 0.070 0.000 1.273 58 I CB 1.088 39.123 38.000 0.058 0.000 1.432 58 I HN 0.414 nan 8.210 nan 0.000 0.557 59 D N 1.539 121.971 120.400 0.054 0.000 2.149 59 D HA -0.171 4.470 4.640 0.000 0.000 0.198 59 D C 2.313 178.639 176.300 0.044 0.000 0.990 59 D CA 2.052 56.078 54.000 0.042 0.000 0.839 59 D CB -0.150 40.669 40.800 0.031 0.000 0.948 59 D HN 0.789 nan 8.370 nan 0.000 0.460 60 S N -0.032 115.699 115.700 0.052 0.000 2.469 60 S HA -0.168 4.302 4.470 0.000 0.000 0.238 60 S C 1.733 176.371 174.600 0.063 0.000 0.998 60 S CA 0.733 58.965 58.200 0.054 0.000 0.957 60 S CB -0.311 62.925 63.200 0.059 0.000 0.764 60 S HN 0.321 nan 8.310 nan 0.000 0.514 61 Q N 0.422 120.270 119.800 0.080 0.000 2.331 61 Q HA 0.107 4.448 4.340 0.000 0.000 0.203 61 Q C 1.754 177.773 176.000 0.031 0.000 0.944 61 Q CA 0.427 56.286 55.803 0.093 0.000 0.892 61 Q CB 0.025 28.869 28.738 0.177 0.000 0.983 61 Q HN 0.394 nan 8.270 nan 0.000 0.482 62 K N 1.014 121.419 120.400 0.008 0.000 2.026 62 K HA -0.153 4.167 4.320 0.000 0.000 0.208 62 K C 2.310 178.900 176.600 -0.018 0.000 1.048 62 K CA 1.833 58.100 56.287 -0.034 0.000 0.929 62 K CB -0.624 31.864 32.500 -0.021 0.000 0.713 62 K HN 0.170 nan 8.250 nan 0.000 0.439 63 K N 1.172 121.575 120.400 0.004 0.000 2.148 63 K HA 0.066 4.386 4.320 0.000 0.000 0.204 63 K C 2.260 178.870 176.600 0.015 0.000 1.050 63 K CA 1.537 57.829 56.287 0.009 0.000 0.942 63 K CB -0.891 31.618 32.500 0.015 0.000 0.724 63 K HN 0.291 nan 8.250 nan 0.000 0.446 64 A N 0.602 123.438 122.820 0.026 0.000 1.968 64 A HA 0.118 4.439 4.320 0.000 0.000 0.217 64 A C 2.374 179.980 177.584 0.037 0.000 1.169 64 A CA 1.236 53.296 52.037 0.039 0.000 0.638 64 A CB -0.260 18.775 19.000 0.060 0.000 0.812 64 A HN 0.483 nan 8.150 nan 0.000 0.446 65 I N -0.237 120.341 120.570 0.013 0.000 2.226 65 I HA -0.206 3.964 4.170 0.000 0.000 0.245 65 I C 2.374 178.498 176.117 0.011 0.000 1.100 65 I CA 1.145 62.444 61.300 -0.001 0.000 1.374 65 I CB -0.222 37.721 38.000 -0.095 0.000 1.057 65 I HN 0.279 nan 8.210 nan 0.000 0.413 66 E N 0.529 120.731 120.200 0.004 0.000 2.077 66 E HA -0.248 4.102 4.350 0.000 0.000 0.193 66 E C 2.127 178.743 176.600 0.026 0.000 0.989 66 E CA 1.013 57.421 56.400 0.014 0.000 0.800 66 E CB -0.460 29.244 29.700 0.007 0.000 0.746 66 E HN 0.447 nan 8.360 nan 0.000 0.452 67 R N 0.353 120.869 120.500 0.025 0.000 2.091 67 R HA -0.152 4.188 4.340 0.000 0.000 0.238 67 R C 2.312 178.634 176.300 0.038 0.000 1.136 67 R CA 1.770 57.886 56.100 0.028 0.000 0.959 67 R CB -0.222 30.093 30.300 0.026 0.000 0.856 67 R HN 0.074 nan 8.270 nan 0.000 0.437 68 M N 1.217 120.846 119.600 0.048 0.000 2.117 68 M HA -0.113 4.367 4.480 0.000 0.000 0.262 68 M C 1.650 177.999 176.300 0.082 0.000 1.065 68 M CA 1.819 57.156 55.300 0.062 0.000 1.114 68 M CB -0.012 32.632 32.600 0.073 0.000 1.361 68 M HN 0.041 nan 8.290 nan 0.000 0.408 69 K N -0.166 120.286 120.400 0.087 0.000 2.097 69 K HA -0.157 4.163 4.320 0.000 0.000 0.206 69 K C 1.604 178.262 176.600 0.097 0.000 1.049 69 K CA 1.521 57.886 56.287 0.129 0.000 0.933 69 K CB -0.345 32.225 32.500 0.116 0.000 0.717 69 K HN 0.377 nan 8.250 nan 0.000 0.442 70 D N 0.142 120.571 120.400 0.049 0.000 2.097 70 D HA -0.125 4.515 4.640 0.000 0.000 0.195 70 D C 1.892 178.191 176.300 -0.002 0.000 0.989 70 D CA 1.365 55.372 54.000 0.012 0.000 0.827 70 D CB -0.512 40.294 40.800 0.010 0.000 0.966 70 D HN 0.100 nan 8.370 nan 0.000 0.456 71 T N 1.181 115.748 114.554 0.021 0.000 2.684 71 T HA -0.087 4.263 4.350 0.000 0.000 0.267 71 T C 2.187 176.902 174.700 0.024 0.000 1.036 71 T CA 0.677 62.789 62.100 0.021 0.000 1.148 71 T CB -0.311 68.577 68.868 0.034 0.000 0.863 71 T HN 0.119 nan 8.240 nan 0.000 0.436 72 L N 0.337 121.596 121.223 0.060 0.000 2.093 72 L HA -0.048 4.293 4.340 0.000 0.000 0.208 72 L C 2.856 179.700 176.870 -0.044 0.000 1.085 72 L CA 1.291 56.189 54.840 0.096 0.000 0.755 72 L CB -0.525 41.675 42.059 0.236 0.000 0.904 72 L HN 0.163 nan 8.230 nan 0.000 0.435 73 R N 0.423 120.765 120.500 -0.264 0.000 2.073 73 R HA -0.194 4.147 4.340 0.000 0.000 0.234 73 R C 2.316 178.478 176.300 -0.229 0.000 1.134 73 R CA 1.617 57.346 56.100 -0.618 0.000 0.952 73 R CB -0.220 29.709 30.300 -0.618 0.000 0.850 73 R HN 0.188 nan 8.270 nan 0.000 0.433 74 I N 0.948 121.444 120.570 -0.123 0.000 2.394 74 I HA -0.099 4.071 4.170 0.000 0.000 0.251 74 I C 2.035 178.125 176.117 -0.045 0.000 1.136 74 I CA 1.330 62.588 61.300 -0.070 0.000 1.425 74 I CB -0.231 37.740 38.000 -0.048 0.000 1.079 74 I HN 0.262 nan 8.210 nan 0.000 0.425 75 A N -0.271 122.539 122.820 -0.017 0.000 1.902 75 A HA -0.300 4.020 4.320 0.000 0.000 0.217 75 A C 2.383 179.969 177.584 0.003 0.000 1.181 75 A CA 2.024 54.066 52.037 0.008 0.000 0.623 75 A CB -1.366 17.664 19.000 0.049 0.000 0.818 75 A HN 0.603 nan 8.150 nan 0.000 0.443 76 Y N 0.601 120.850 120.300 -0.086 0.000 2.128 76 Y HA -0.177 4.373 4.550 0.000 0.000 0.284 76 Y C 1.913 177.761 175.900 -0.086 0.000 1.154 76 Y CA 1.999 60.047 58.100 -0.086 0.000 1.149 76 Y CB -0.367 38.025 38.460 -0.113 0.000 0.976 76 Y HN 0.207 nan 8.280 nan 0.000 0.505 77 L N -0.377 120.722 121.223 -0.207 0.000 2.201 77 L HA -0.148 4.192 4.340 0.000 0.000 0.212 77 L C 2.206 178.942 176.870 -0.222 0.000 1.105 77 L CA 1.754 56.444 54.840 -0.249 0.000 0.775 77 L CB -0.789 41.215 42.059 -0.091 0.000 0.913 77 L HN 0.400 nan 8.230 nan 0.000 0.440 78 T N -4.710 109.748 114.554 -0.159 0.000 3.086 78 T HA 0.080 4.431 4.350 0.000 0.000 0.250 78 T C 0.659 175.291 174.700 -0.113 0.000 1.074 78 T CA -0.184 61.849 62.100 -0.111 0.000 0.988 78 T CB 0.011 68.839 68.868 -0.066 0.000 0.988 78 T HN 0.366 nan 8.240 nan 0.000 0.530 79 E N 0.381 120.484 120.200 -0.162 0.000 2.586 79 E HA -0.185 4.166 4.350 0.000 0.000 0.259 79 E C 0.266 176.843 176.600 -0.039 0.000 1.107 79 E CA 0.087 56.416 56.400 -0.118 0.000 0.754 79 E CB -2.131 27.501 29.700 -0.112 0.000 1.335 79 E HN 0.843 nan 8.360 nan 0.000 0.411 80 A N 1.401 124.208 122.820 -0.023 0.000 2.520 80 A HA 0.142 4.462 4.320 0.000 0.000 0.245 80 A C 0.472 178.086 177.584 0.050 0.000 1.072 80 A CA 0.260 52.304 52.037 0.011 0.000 0.761 80 A CB 0.375 19.382 19.000 0.012 0.000 1.004 80 A HN 0.167 nan 8.150 nan 0.000 0.499 81 K N 1.882 122.314 120.400 0.053 0.000 2.416 81 K HA 0.271 4.592 4.320 0.000 0.000 0.283 81 K C -0.638 176.015 176.600 0.088 0.000 1.037 81 K CA -0.170 56.165 56.287 0.081 0.000 0.995 81 K CB 0.764 33.297 32.500 0.056 0.000 0.938 81 K HN 0.433 nan 8.250 nan 0.000 0.475 82 V N 3.841 123.841 119.914 0.142 0.000 2.461 82 V HA -0.007 4.113 4.120 0.000 0.000 0.275 82 V C 1.496 177.609 176.094 0.031 0.000 1.047 82 V CA 0.002 62.370 62.300 0.114 0.000 0.955 82 V CB 1.044 33.005 31.823 0.232 0.000 0.988 82 V HN 0.880 nan 8.190 nan 0.000 0.471 83 E N 4.587 124.788 120.200 0.003 0.000 2.011 83 E HA 0.036 4.387 4.350 0.000 0.000 0.191 83 E C 0.323 176.887 176.600 -0.060 0.000 0.980 83 E CA 0.820 57.206 56.400 -0.024 0.000 0.814 83 E CB 0.385 30.076 29.700 -0.016 0.000 0.775 83 E HN 0.647 nan 8.360 nan 0.000 0.454 84 K N 0.016 120.378 120.400 -0.063 0.000 2.435 84 K HA 0.506 4.826 4.320 0.000 0.000 0.251 84 K C -1.132 175.400 176.600 -0.112 0.000 0.954 84 K CA -0.590 55.645 56.287 -0.087 0.000 0.820 84 K CB 2.287 34.748 32.500 -0.066 0.000 1.292 84 K HN 0.041 nan 8.250 nan 0.000 0.436 85 L N 1.174 122.306 121.223 -0.152 0.000 2.365 85 L HA 0.475 4.815 4.340 0.000 0.000 0.273 85 L C -0.738 176.048 176.870 -0.140 0.000 1.000 85 L CA -1.065 53.660 54.840 -0.191 0.000 0.819 85 L CB 1.927 43.741 42.059 -0.408 0.000 1.284 85 L HN 0.682 nan 8.230 nan 0.000 0.418 86 C N 4.980 124.181 119.300 -0.166 0.000 2.285 86 C HA 0.760 5.220 4.460 0.000 0.000 0.335 86 C C 0.088 174.912 174.990 -0.277 0.000 1.267 86 C CA -0.426 58.465 59.018 -0.212 0.000 1.762 86 C CB 0.017 27.609 27.740 -0.246 0.000 2.365 86 C HN 0.608 nan 8.230 nan 0.000 0.527 87 V N 4.619 124.399 119.914 -0.223 0.000 2.962 87 V HA 0.682 4.802 4.120 0.000 0.000 0.313 87 V C -0.756 175.177 176.094 -0.268 0.000 1.099 87 V CA -0.906 61.297 62.300 -0.162 0.000 0.971 87 V CB 1.626 33.582 31.823 0.222 0.000 1.028 87 V HN 0.918 nan 8.190 nan 0.000 0.430 88 W N 3.736 125.020 121.300 -0.026 0.000 2.356 88 W HA 0.299 4.959 4.660 0.000 0.000 0.311 88 W C 0.560 176.982 176.519 -0.162 0.000 1.328 88 W CA 0.005 57.305 57.345 -0.076 0.000 1.251 88 W CB 0.897 30.328 29.460 -0.049 0.000 1.280 88 W HN 1.027 nan 8.180 nan 0.000 0.524 89 N N 1.290 119.938 118.700 -0.086 0.000 2.230 89 N HA -0.142 4.598 4.740 0.000 0.000 0.202 89 N C 0.375 175.817 175.510 -0.114 0.000 1.119 89 N CA 0.022 52.818 53.050 -0.425 0.000 0.851 89 N CB -0.502 37.650 38.487 -0.558 0.000 0.990 89 N HN 0.256 nan 8.380 nan 0.000 0.497 90 N N 0.512 119.224 118.700 0.021 0.000 2.322 90 N HA 0.033 4.773 4.740 0.000 0.000 0.216 90 N C -0.621 174.924 175.510 0.059 0.000 1.144 90 N CA 0.040 53.117 53.050 0.045 0.000 0.830 90 N CB 0.217 38.733 38.487 0.049 0.000 1.034 90 N HN 0.010 nan 8.380 nan 0.000 0.484 91 K N -0.260 120.196 120.400 0.094 0.000 2.477 91 K HA 0.447 4.767 4.320 0.000 0.000 0.255 91 K C -1.008 175.703 176.600 0.185 0.000 0.952 91 K CA -0.409 55.948 56.287 0.117 0.000 0.826 91 K CB 2.037 34.614 32.500 0.129 0.000 1.331 91 K HN -0.066 nan 8.250 nan 0.000 0.437 92 T N 3.153 117.788 114.554 0.135 0.000 2.890 92 T HA 0.394 4.744 4.350 0.000 0.000 0.295 92 T C -2.323 172.418 174.700 0.069 0.000 0.993 92 T CA -1.243 60.928 62.100 0.118 0.000 0.979 92 T CB 1.566 70.478 68.868 0.074 0.000 0.967 92 T HN 0.333 nan 8.240 nan 0.000 0.441 93 P HA 0.187 nan 4.420 nan 0.000 0.272 93 P C -0.103 177.325 177.300 0.214 0.000 1.240 93 P CA -0.483 62.645 63.100 0.047 0.000 0.791 93 P CB 0.373 32.053 31.700 -0.033 0.000 0.978 94 H N -0.628 118.496 119.070 0.089 0.000 3.064 94 H HA 0.229 4.785 4.556 0.000 0.000 0.329 94 H C 0.248 175.777 175.328 0.333 0.000 1.020 94 H CA -0.476 55.722 56.048 0.251 0.000 1.402 94 H CB 0.461 30.450 29.762 0.379 0.000 1.379 94 H HN 0.477 nan 8.280 nan 0.000 0.594 95 A N 4.889 127.972 122.820 0.439 0.000 2.276 95 A HA 0.327 4.647 4.320 0.000 0.000 0.316 95 A C 0.159 177.998 177.584 0.425 0.000 1.229 95 A CA -0.690 51.603 52.037 0.427 0.000 0.851 95 A CB 0.286 19.543 19.000 0.429 0.000 1.165 95 A HN 0.661 nan 8.150 nan 0.000 0.513 96 I N 2.399 123.159 120.570 0.317 0.000 2.533 96 I HA 0.144 4.315 4.170 0.000 0.000 0.284 96 I C 1.303 177.475 176.117 0.091 0.000 1.109 96 I CA 0.276 61.659 61.300 0.138 0.000 1.412 96 I CB 1.422 39.486 38.000 0.107 0.000 1.396 96 I HN 0.795 nan 8.210 nan 0.000 0.543 97 A N 5.371 128.007 122.820 -0.307 0.000 2.108 97 A HA 0.724 5.044 4.320 0.000 0.000 0.206 97 A C 0.751 178.167 177.584 -0.281 0.000 1.212 97 A CA 0.662 52.348 52.037 -0.585 0.000 0.843 97 A CB 0.331 18.374 19.000 -1.594 0.000 0.902 97 A HN 0.755 nan 8.150 nan 0.000 0.477 98 A N -0.972 121.714 122.820 -0.223 0.000 2.612 98 A HA 0.685 5.005 4.320 0.000 0.000 0.293 98 A C -1.368 176.157 177.584 -0.098 0.000 1.075 98 A CA -0.248 51.714 52.037 -0.125 0.000 0.680 98 A CB 0.672 19.595 19.000 -0.129 0.000 1.279 98 A HN 0.680 nan 8.150 nan 0.000 0.411 99 I N 0.894 121.431 120.570 -0.055 0.000 2.769 99 I HA 0.700 4.870 4.170 0.000 0.000 0.298 99 I C -0.411 175.690 176.117 -0.027 0.000 1.128 99 I CA -0.373 60.903 61.300 -0.041 0.000 1.031 99 I CB 2.310 40.306 38.000 -0.007 0.000 1.235 99 I HN 0.898 nan 8.210 nan 0.000 0.423 100 S N 7.123 122.807 115.700 -0.027 0.000 2.500 100 S HA 0.719 5.189 4.470 0.000 0.000 0.301 100 S C -0.854 173.744 174.600 -0.002 0.000 1.092 100 S CA -0.882 57.310 58.200 -0.015 0.000 1.030 100 S CB 1.848 65.035 63.200 -0.021 0.000 1.031 100 S HN 0.614 nan 8.310 nan 0.000 0.483 101 M N 2.514 122.118 119.600 0.006 0.000 2.253 101 M HA 0.756 5.236 4.480 0.000 0.000 0.314 101 M C -0.522 175.783 176.300 0.009 0.000 1.019 101 M CA -0.457 54.853 55.300 0.016 0.000 0.932 101 M CB 2.140 34.754 32.600 0.023 0.000 1.606 101 M HN 1.021 nan 8.290 nan 0.000 0.430 102 A N 3.313 126.140 122.820 0.010 0.000 2.606 102 A HA 0.650 4.970 4.320 0.000 0.000 0.293 102 A C -1.421 176.169 177.584 0.011 0.000 1.082 102 A CA -0.869 51.173 52.037 0.007 0.000 0.685 102 A CB 1.471 20.472 19.000 0.002 0.000 1.284 102 A HN 0.882 nan 8.150 nan 0.000 0.408 103 N N 0.000 118.705 118.700 0.009 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.056 53.050 0.010 0.000 0.885 103 N CB 0.000 38.492 38.487 0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667