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 2gy9_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.230 176.300 -0.117 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 R N -1.106 119.281 120.500 -0.187 0.000 2.844 2 R HA 0.657 4.997 4.340 0.000 0.000 0.264 2 R C -1.315 174.701 176.300 -0.472 0.000 1.077 2 R CA -1.094 54.769 56.100 -0.394 0.000 0.953 2 R CB 0.898 30.965 30.300 -0.387 0.000 1.272 2 R HN 0.769 nan 8.270 nan 0.000 0.447 3 H N -0.262 118.626 119.070 -0.302 0.000 2.562 3 H HA 0.387 4.943 4.556 -0.000 0.000 0.352 3 H C -0.798 174.272 175.328 -0.430 0.000 1.125 3 H CA 0.334 56.233 56.048 -0.249 0.000 1.379 3 H CB 0.621 30.252 29.762 -0.217 0.000 1.464 3 H HN 0.368 nan 8.280 nan 0.000 0.563 4 Y N -0.239 120.148 120.300 0.145 0.000 2.571 4 Y HA 0.196 4.746 4.550 0.000 0.000 0.341 4 Y C -0.084 175.850 175.900 0.058 0.000 1.076 4 Y CA -0.860 57.287 58.100 0.079 0.000 1.029 4 Y CB 1.764 40.256 38.460 0.054 0.000 1.308 4 Y HN 0.505 nan 8.280 nan 0.000 0.461 5 E N 3.108 123.453 120.200 0.242 0.000 2.186 5 E HA 0.450 4.800 4.350 0.000 0.000 0.255 5 E C -1.153 175.505 176.600 0.098 0.000 0.881 5 E CA -0.304 56.173 56.400 0.128 0.000 0.752 5 E CB 1.478 31.234 29.700 0.093 0.000 1.176 5 E HN 0.435 nan 8.360 nan 0.000 0.421 6 I N 4.237 124.858 120.570 0.085 0.000 2.282 6 I HA 0.099 4.269 4.170 0.000 0.000 0.290 6 I C 0.308 176.503 176.117 0.130 0.000 1.090 6 I CA -0.880 60.456 61.300 0.060 0.000 1.231 6 I CB 0.524 38.541 38.000 0.028 0.000 1.434 6 I HN 0.243 nan 8.210 nan 0.000 0.487 7 V N 4.006 123.982 119.914 0.104 0.000 2.530 7 V HA 0.440 4.560 4.120 0.000 0.000 0.282 7 V C -0.728 175.514 176.094 0.245 0.000 1.048 7 V CA -0.344 62.033 62.300 0.128 0.000 0.997 7 V CB 1.199 33.078 31.823 0.093 0.000 0.987 7 V HN 0.545 nan 8.190 nan 0.000 0.477 8 F N 7.004 127.029 119.950 0.126 0.000 2.539 8 F HA 0.800 5.327 4.527 0.000 0.000 0.328 8 F C -0.747 175.117 175.800 0.106 0.000 1.148 8 F CA -1.162 56.959 58.000 0.202 0.000 0.940 8 F CB 1.977 41.282 39.000 0.507 0.000 1.194 8 F HN 0.496 nan 8.300 nan 0.000 0.438 9 M N 7.481 126.874 119.600 -0.346 0.000 2.336 9 M HA 0.639 5.119 4.480 0.000 0.000 0.342 9 M C -1.044 174.957 176.300 -0.498 0.000 1.128 9 M CA -0.976 54.127 55.300 -0.327 0.000 1.016 9 M CB 1.107 33.515 32.600 -0.320 0.000 1.665 9 M HN 0.490 nan 8.290 nan 0.000 0.445 10 V N 1.457 121.269 119.914 -0.170 0.000 3.160 10 V HA 0.414 4.534 4.120 0.000 0.000 0.310 10 V C -0.587 175.559 176.094 0.087 0.000 1.181 10 V CA -0.711 61.552 62.300 -0.061 0.000 1.047 10 V CB 2.303 34.247 31.823 0.202 0.000 1.068 10 V HN 0.885 nan 8.190 nan 0.000 0.441 11 H N 5.691 124.774 119.070 0.020 0.000 3.226 11 H HA 0.151 4.707 4.556 -0.000 0.000 0.260 11 H C -1.695 173.662 175.328 0.050 0.000 0.967 11 H CA -0.622 55.445 56.048 0.031 0.000 1.435 11 H CB 1.344 31.116 29.762 0.017 0.000 1.533 11 H HN 0.464 nan 8.280 nan 0.000 0.525 12 P HA -0.066 nan 4.420 nan 0.000 0.239 12 P C 0.266 177.668 177.300 0.169 0.000 1.184 12 P CA 0.608 63.808 63.100 0.166 0.000 0.760 12 P CB 0.426 32.224 31.700 0.164 0.000 0.884 13 D N -1.127 119.471 120.400 0.330 0.000 2.355 13 D HA -0.021 4.619 4.640 0.000 0.000 0.218 13 D C 0.957 177.290 176.300 0.055 0.000 1.004 13 D CA 0.434 54.550 54.000 0.195 0.000 0.880 13 D CB -0.388 40.560 40.800 0.246 0.000 0.911 13 D HN 0.130 nan 8.370 nan 0.000 0.528 14 Q N 0.502 120.328 119.800 0.044 0.000 2.349 14 Q HA 0.112 4.452 4.340 0.000 0.000 0.287 14 Q C 0.351 176.337 176.000 -0.025 0.000 1.044 14 Q CA 0.315 56.107 55.803 -0.018 0.000 0.918 14 Q CB 0.719 29.456 28.738 -0.003 0.000 1.242 14 Q HN -0.046 nan 8.270 nan 0.000 0.405 15 S N 1.904 117.588 115.700 -0.027 0.000 3.161 15 S HA 0.132 4.602 4.470 0.000 0.000 0.214 15 S C 0.699 175.285 174.600 -0.023 0.000 1.105 15 S CA -0.624 57.563 58.200 -0.021 0.000 1.369 15 S CB -0.045 63.144 63.200 -0.018 0.000 0.959 15 S HN 0.716 nan 8.310 nan 0.000 0.572 16 E N 1.351 121.541 120.200 -0.016 0.000 2.396 16 E HA -0.133 4.217 4.350 0.000 0.000 0.200 16 E C 1.722 178.314 176.600 -0.013 0.000 1.023 16 E CA 0.680 57.072 56.400 -0.013 0.000 0.857 16 E CB -0.274 29.420 29.700 -0.009 0.000 0.775 16 E HN 0.447 nan 8.360 nan 0.000 0.525 17 Q N -0.146 119.645 119.800 -0.014 0.000 2.436 17 Q HA -0.052 4.288 4.340 0.000 0.000 0.209 17 Q C 2.167 178.166 176.000 -0.002 0.000 0.965 17 Q CA 0.327 56.125 55.803 -0.008 0.000 0.910 17 Q CB 0.202 28.935 28.738 -0.010 0.000 0.980 17 Q HN 0.112 nan 8.270 nan 0.000 0.491 18 V N 1.335 121.239 119.914 -0.016 0.000 2.255 18 V HA -0.170 3.950 4.120 0.000 0.000 0.247 18 V C -1.391 174.700 176.094 -0.005 0.000 1.051 18 V CA 1.470 63.756 62.300 -0.023 0.000 1.018 18 V CB -1.252 30.512 31.823 -0.099 0.000 0.641 18 V HN 0.223 nan 8.190 nan 0.000 0.445 19 P HA 0.217 nan 4.420 nan 0.000 0.226 19 P C 0.414 177.708 177.300 -0.010 0.000 1.783 19 P CA 1.161 64.255 63.100 -0.010 0.000 0.980 19 P CB -0.283 31.413 31.700 -0.007 0.000 1.967 20 G N 0.912 109.707 108.800 -0.008 0.000 3.851 20 G HA2 -0.087 3.873 3.960 0.000 0.000 0.194 20 G HA3 -0.087 3.873 3.960 0.000 0.000 0.194 20 G C 0.960 175.858 174.900 -0.004 0.000 1.402 20 G CA 0.090 45.187 45.100 -0.006 0.000 0.901 20 G HN 0.365 nan 8.290 nan 0.000 0.685 21 M N 0.281 119.889 119.600 0.014 0.000 2.296 21 M HA 0.305 4.785 4.480 0.000 0.000 0.265 21 M C 2.127 178.406 176.300 -0.036 0.000 1.064 21 M CA 1.113 56.432 55.300 0.031 0.000 1.109 21 M CB -0.232 32.448 32.600 0.134 0.000 1.396 21 M HN 0.107 nan 8.290 nan 0.000 0.430 22 I N 1.158 121.690 120.570 -0.063 0.000 2.617 22 I HA -0.146 4.024 4.170 0.000 0.000 0.256 22 I C 2.074 178.162 176.117 -0.048 0.000 1.167 22 I CA 1.641 62.868 61.300 -0.121 0.000 1.469 22 I CB -0.436 37.472 38.000 -0.152 0.000 1.098 22 I HN 0.393 nan 8.210 nan 0.000 0.436 23 E N 1.357 121.536 120.200 -0.034 0.000 2.047 23 E HA -0.246 4.104 4.350 0.000 0.000 0.191 23 E C 2.425 179.012 176.600 -0.023 0.000 0.987 23 E CA 1.420 57.807 56.400 -0.022 0.000 0.799 23 E CB -0.349 29.340 29.700 -0.018 0.000 0.752 23 E HN 0.311 nan 8.360 nan 0.000 0.449 24 R N -1.216 119.260 120.500 -0.040 0.000 2.148 24 R HA -0.129 4.211 4.340 0.000 0.000 0.223 24 R C 1.995 178.201 176.300 -0.157 0.000 1.088 24 R CA 0.945 56.996 56.100 -0.081 0.000 0.985 24 R CB -0.300 29.952 30.300 -0.080 0.000 0.880 24 R HN 0.283 nan 8.270 nan 0.000 0.451 25 Y N 1.329 121.447 120.300 -0.303 0.000 2.114 25 Y HA -0.234 4.317 4.550 0.000 0.000 0.284 25 Y C 2.511 178.297 175.900 -0.190 0.000 1.143 25 Y CA 2.250 60.103 58.100 -0.412 0.000 1.135 25 Y CB -0.668 37.558 38.460 -0.391 0.000 0.980 25 Y HN 0.166 nan 8.280 nan 0.000 0.499 26 T N -1.708 112.960 114.554 0.190 0.000 2.788 26 T HA -0.131 4.219 4.350 0.000 0.000 0.268 26 T C 2.071 176.814 174.700 0.072 0.000 1.044 26 T CA 1.211 63.395 62.100 0.141 0.000 1.139 26 T CB -1.005 67.893 68.868 0.049 0.000 0.867 26 T HN 0.319 nan 8.240 nan 0.000 0.454 27 A N 1.271 124.098 122.820 0.012 0.000 2.067 27 A HA 0.507 4.827 4.320 0.000 0.000 0.219 27 A C 2.636 180.204 177.584 -0.026 0.000 1.158 27 A CA 1.399 53.429 52.037 -0.011 0.000 0.661 27 A CB -1.002 17.980 19.000 -0.031 0.000 0.801 27 A HN 0.726 nan 8.150 nan 0.000 0.452 28 A N -0.334 122.439 122.820 -0.079 0.000 1.887 28 A HA 0.126 4.446 4.320 0.000 0.000 0.212 28 A C 1.971 179.632 177.584 0.127 0.000 1.198 28 A CA 1.201 53.180 52.037 -0.098 0.000 0.628 28 A CB -0.512 18.138 19.000 -0.583 0.000 0.847 28 A HN 0.521 nan 8.150 nan 0.000 0.449 29 I N 1.189 121.891 120.570 0.222 0.000 2.361 29 I HA -0.108 4.062 4.170 0.000 0.000 0.251 29 I C 1.448 177.650 176.117 0.141 0.000 1.133 29 I CA 1.733 63.191 61.300 0.264 0.000 1.413 29 I CB -0.525 37.672 38.000 0.329 0.000 1.073 29 I HN 0.427 nan 8.210 nan 0.000 0.424 30 T N -2.324 112.290 114.554 0.100 0.000 2.816 30 T HA 0.507 4.857 4.350 0.000 0.000 0.282 30 T C 1.303 176.030 174.700 0.044 0.000 0.993 30 T CA -0.167 61.968 62.100 0.059 0.000 0.994 30 T CB 1.026 69.918 68.868 0.040 0.000 1.025 30 T HN 0.662 nan 8.240 nan 0.000 0.529 31 G N 0.925 109.742 108.800 0.029 0.000 2.609 31 G HA2 -0.301 3.659 3.960 0.000 0.000 0.235 31 G HA3 -0.301 3.659 3.960 0.000 0.000 0.235 31 G C 1.224 176.138 174.900 0.023 0.000 1.177 31 G CA 0.497 45.609 45.100 0.019 0.000 0.707 31 G HN 1.658 nan 8.290 nan 0.000 0.513 32 A N 0.519 123.362 122.820 0.039 0.000 2.238 32 A HA 0.532 4.852 4.320 0.000 0.000 0.208 32 A C 1.117 178.722 177.584 0.035 0.000 1.177 32 A CA 1.960 54.020 52.037 0.038 0.000 0.804 32 A CB -0.345 18.690 19.000 0.059 0.000 0.823 32 A HN 1.598 nan 8.150 nan 0.000 0.482 33 E N -1.696 118.525 120.200 0.036 0.000 2.287 33 E HA -0.150 4.200 4.350 0.000 0.000 0.229 33 E C 0.247 176.874 176.600 0.045 0.000 1.194 33 E CA 0.259 56.679 56.400 0.033 0.000 0.704 33 E CB -1.515 28.200 29.700 0.025 0.000 1.216 33 E HN 0.682 nan 8.360 nan 0.000 0.381 34 G N 1.942 110.776 108.800 0.058 0.000 2.487 34 G HA2 0.419 4.379 3.960 0.000 0.000 0.314 34 G HA3 0.419 4.379 3.960 0.000 0.000 0.314 34 G C -0.935 174.000 174.900 0.058 0.000 1.267 34 G CA -0.640 44.506 45.100 0.076 0.000 0.937 34 G HN 0.073 nan 8.290 nan 0.000 0.481 35 K N 3.780 124.195 120.400 0.026 0.000 2.281 35 K HA 0.387 4.707 4.320 0.000 0.000 0.272 35 K C -0.023 176.522 176.600 -0.092 0.000 1.048 35 K CA -0.634 55.624 56.287 -0.048 0.000 0.898 35 K CB 0.606 33.040 32.500 -0.111 0.000 1.128 35 K HN 0.405 nan 8.250 nan 0.000 0.460 36 I N 5.399 125.954 120.570 -0.024 0.000 2.471 36 I HA 0.022 4.192 4.170 0.000 0.000 0.286 36 I C 0.739 176.840 176.117 -0.025 0.000 1.079 36 I CA -0.395 60.931 61.300 0.043 0.000 1.398 36 I CB 0.767 38.805 38.000 0.063 0.000 1.403 36 I HN 0.774 nan 8.210 nan 0.000 0.530 37 H N 4.196 123.291 119.070 0.041 0.000 2.273 37 H HA 0.155 4.711 4.556 -0.000 0.000 0.311 37 H C 0.889 176.217 175.328 -0.000 0.000 1.057 37 H CA 0.797 56.859 56.048 0.022 0.000 1.360 37 H CB -0.014 29.756 29.762 0.014 0.000 1.414 37 H HN 0.440 nan 8.280 nan 0.000 0.516 38 R N 0.220 120.810 120.500 0.150 0.000 2.960 38 R HA 0.500 4.840 4.340 0.000 0.000 0.249 38 R C -1.794 174.512 176.300 0.011 0.000 1.192 38 R CA -0.870 55.259 56.100 0.049 0.000 1.035 38 R CB 1.326 31.637 30.300 0.019 0.000 1.234 38 R HN 0.228 nan 8.270 nan 0.000 0.493 39 L N 1.092 122.298 121.223 -0.028 0.000 2.493 39 L HA 0.537 4.877 4.340 0.000 0.000 0.265 39 L C -1.610 175.202 176.870 -0.097 0.000 0.954 39 L CA -0.268 54.529 54.840 -0.072 0.000 0.844 39 L CB 2.120 44.133 42.059 -0.076 0.000 1.302 39 L HN 0.849 nan 8.230 nan 0.000 0.405 40 E N 3.300 123.402 120.200 -0.164 0.000 2.248 40 E HA 0.350 4.700 4.350 0.000 0.000 0.267 40 E C -1.434 174.996 176.600 -0.284 0.000 0.877 40 E CA -0.634 55.642 56.400 -0.206 0.000 0.759 40 E CB 2.778 32.316 29.700 -0.270 0.000 1.182 40 E HN 0.427 nan 8.360 nan 0.000 0.418 41 D N 3.433 123.721 120.400 -0.186 0.000 2.408 41 D HA 0.075 4.715 4.640 0.000 0.000 0.261 41 D C 0.030 176.321 176.300 -0.016 0.000 1.190 41 D CA -0.448 53.462 54.000 -0.150 0.000 0.910 41 D CB 0.393 41.151 40.800 -0.069 0.000 1.097 41 D HN 0.535 nan 8.370 nan 0.000 0.522 42 W N 3.300 124.560 121.300 -0.066 0.000 2.421 42 W HA 0.054 4.714 4.660 -0.000 0.000 0.270 42 W C 1.607 178.066 176.519 -0.100 0.000 1.233 42 W CA 1.048 58.331 57.345 -0.104 0.000 1.226 42 W CB -0.874 28.475 29.460 -0.185 0.000 1.121 42 W HN 0.648 nan 8.180 nan 0.000 0.579 43 G N 0.738 109.569 108.800 0.051 0.000 2.525 43 G HA2 -0.311 3.649 3.960 0.000 0.000 0.248 43 G HA3 -0.311 3.649 3.960 0.000 0.000 0.248 43 G C 0.060 175.075 174.900 0.191 0.000 1.238 43 G CA 0.073 45.169 45.100 -0.007 0.000 0.926 43 G HN 0.367 nan 8.290 nan 0.000 0.574 44 R N 0.339 121.035 120.500 0.327 0.000 2.389 44 R HA 0.737 5.077 4.340 0.000 0.000 0.295 44 R C 0.270 176.683 176.300 0.189 0.000 1.075 44 R CA -0.116 56.179 56.100 0.325 0.000 1.005 44 R CB 0.760 31.217 30.300 0.262 0.000 0.987 44 R HN 0.741 nan 8.270 nan 0.000 0.452 45 R N 1.699 122.335 120.500 0.226 0.000 2.781 45 R HA 0.171 4.511 4.340 0.000 0.000 0.269 45 R C -1.026 175.351 176.300 0.128 0.000 1.025 45 R CA -1.092 55.039 56.100 0.052 0.000 0.914 45 R CB 2.179 32.297 30.300 -0.304 0.000 1.236 45 R HN 0.637 nan 8.270 nan 0.000 0.465 46 Q N 1.525 121.341 119.800 0.027 0.000 2.295 46 Q HA 0.270 4.610 4.340 0.000 0.000 0.259 46 Q C -0.524 175.496 176.000 0.033 0.000 0.976 46 Q CA -0.088 55.740 55.803 0.041 0.000 0.923 46 Q CB 0.902 29.641 28.738 0.001 0.000 1.185 46 Q HN 0.251 nan 8.270 nan 0.000 0.410 47 L N 1.402 122.652 121.223 0.045 0.000 2.371 47 L HA 0.195 4.535 4.340 0.000 0.000 0.272 47 L C 1.162 177.932 176.870 -0.166 0.000 1.124 47 L CA -0.253 54.550 54.840 -0.061 0.000 0.816 47 L CB 0.827 42.854 42.059 -0.053 0.000 1.129 47 L HN 0.791 nan 8.230 nan 0.000 0.448 48 A N 3.124 125.728 122.820 -0.360 0.000 2.067 48 A HA -0.050 4.270 4.320 0.000 0.000 0.219 48 A C 0.194 177.669 177.584 -0.181 0.000 1.158 48 A CA 1.131 53.000 52.037 -0.279 0.000 0.661 48 A CB -0.340 18.470 19.000 -0.317 0.000 0.801 48 A HN 0.652 nan 8.150 nan 0.000 0.452 49 Y N -5.760 114.538 120.300 -0.002 0.000 2.524 49 Y HA 0.650 5.200 4.550 0.000 0.000 0.347 49 Y C -2.506 173.351 175.900 -0.072 0.000 1.005 49 Y CA -3.778 54.300 58.100 -0.037 0.000 1.025 49 Y CB -0.149 38.294 38.460 -0.028 0.000 1.275 49 Y HN -0.140 nan 8.280 nan 0.000 0.460 50 P HA -0.197 nan 4.420 nan 0.000 0.208 50 P C -0.390 176.917 177.300 0.013 0.000 1.180 50 P CA 2.593 65.656 63.100 -0.062 0.000 0.935 50 P CB -0.125 31.492 31.700 -0.138 0.000 0.785 51 I N -5.239 115.339 120.570 0.013 0.000 8.511 51 I HA -0.292 3.878 4.170 0.000 0.000 0.126 51 I C -0.412 175.677 176.117 -0.046 0.000 1.779 51 I CA 0.289 61.578 61.300 -0.018 0.000 2.154 51 I CB -2.471 35.548 38.000 0.030 0.000 3.703 51 I HN 0.291 nan 8.210 nan 0.000 0.204 52 N N 2.879 121.548 118.700 -0.053 0.000 2.782 52 N HA -0.239 4.501 4.740 0.000 0.000 0.251 52 N C 0.574 176.056 175.510 -0.046 0.000 1.101 52 N CA 1.508 54.528 53.050 -0.050 0.000 0.764 52 N CB -0.775 37.668 38.487 -0.074 0.000 1.122 52 N HN 0.997 nan 8.380 nan 0.000 0.561 53 K N -3.747 116.625 120.400 -0.047 0.000 3.548 53 K HA -0.257 4.063 4.320 0.000 0.000 0.310 53 K C -0.117 176.465 176.600 -0.030 0.000 1.282 53 K CA 1.468 57.732 56.287 -0.039 0.000 1.008 53 K CB -0.989 31.512 32.500 0.001 0.000 1.265 53 K HN 0.313 nan 8.250 nan 0.000 0.430 54 L N 1.113 122.306 121.223 -0.050 0.000 2.275 54 L HA 0.253 4.593 4.340 0.000 0.000 0.288 54 L C 1.120 177.999 176.870 0.015 0.000 1.046 54 L CA -0.057 54.783 54.840 -0.001 0.000 0.805 54 L CB 1.002 42.962 42.059 -0.165 0.000 1.193 54 L HN 0.035 nan 8.230 nan 0.000 0.426 55 H N 2.069 121.132 119.070 -0.012 0.000 2.421 55 H HA 0.025 4.581 4.556 0.000 0.000 0.298 55 H C 0.211 175.547 175.328 0.014 0.000 1.087 55 H CA 1.382 57.435 56.048 0.008 0.000 1.330 55 H CB -0.044 29.725 29.762 0.012 0.000 1.388 55 H HN 0.500 nan 8.280 nan 0.000 0.526 56 K N -0.227 120.254 120.400 0.136 0.000 2.240 56 K HA 0.720 5.040 4.320 0.000 0.000 0.237 56 K C -0.672 175.969 176.600 0.067 0.000 1.027 56 K CA -0.561 55.794 56.287 0.114 0.000 0.937 56 K CB 1.948 34.519 32.500 0.120 0.000 1.171 56 K HN 0.161 nan 8.250 nan 0.000 0.479 57 A N 0.726 123.623 122.820 0.128 0.000 2.594 57 A HA 0.290 4.610 4.320 0.000 0.000 0.296 57 A C -2.030 175.674 177.584 0.200 0.000 1.056 57 A CA -0.672 51.395 52.037 0.049 0.000 0.693 57 A CB 0.956 19.866 19.000 -0.151 0.000 1.278 57 A HN 0.787 nan 8.150 nan 0.000 0.408 58 H N 1.078 120.190 119.070 0.070 0.000 2.640 58 H HA 0.622 5.178 4.556 -0.000 0.000 0.297 58 H C -1.232 174.220 175.328 0.207 0.000 1.073 58 H CA 0.225 56.399 56.048 0.211 0.000 1.305 58 H CB 0.005 29.888 29.762 0.201 0.000 1.404 58 H HN 0.492 nan 8.280 nan 0.000 0.459 59 Y N 3.553 123.819 120.300 -0.057 0.000 2.307 59 Y HA 0.401 4.951 4.550 0.000 0.000 0.324 59 Y C 0.258 176.071 175.900 -0.146 0.000 1.238 59 Y CA -0.439 57.687 58.100 0.043 0.000 1.280 59 Y CB 1.155 39.831 38.460 0.360 0.000 1.248 59 Y HN 0.468 nan 8.280 nan 0.000 0.508 60 V N 0.211 120.137 119.914 0.020 0.000 3.178 60 V HA 0.793 4.913 4.120 0.000 0.000 0.302 60 V C -1.899 174.033 176.094 -0.271 0.000 1.262 60 V CA -1.282 60.932 62.300 -0.143 0.000 1.030 60 V CB 2.258 34.065 31.823 -0.028 0.000 1.074 60 V HN 0.471 nan 8.190 nan 0.000 0.438 61 L N 3.254 124.281 121.223 -0.327 0.000 2.541 61 L HA 0.693 5.033 4.340 0.000 0.000 0.266 61 L C -0.416 176.352 176.870 -0.170 0.000 0.966 61 L CA -0.185 54.474 54.840 -0.300 0.000 0.871 61 L CB 1.943 43.701 42.059 -0.501 0.000 1.232 61 L HN 0.752 nan 8.230 nan 0.000 0.408 62 M N 2.918 122.481 119.600 -0.060 0.000 2.066 62 M HA 0.328 4.808 4.480 0.000 0.000 0.264 62 M C -0.551 175.798 176.300 0.082 0.000 0.886 62 M CA -0.740 54.559 55.300 -0.001 0.000 0.810 62 M CB 0.827 33.431 32.600 0.007 0.000 1.451 62 M HN 0.619 nan 8.290 nan 0.000 0.373 63 N N 1.419 120.157 118.700 0.064 0.000 2.440 63 N HA 0.294 5.034 4.740 0.000 0.000 0.265 63 N C -0.815 174.859 175.510 0.274 0.000 1.239 63 N CA -0.328 52.784 53.050 0.103 0.000 0.909 63 N CB 1.173 39.649 38.487 -0.018 0.000 1.066 63 N HN 0.389 nan 8.380 nan 0.000 0.474 64 V N 0.719 120.822 119.914 0.315 0.000 3.040 64 V HA 0.452 4.572 4.120 0.000 0.000 0.312 64 V C -1.065 175.315 176.094 0.477 0.000 1.115 64 V CA -1.019 61.514 62.300 0.388 0.000 0.998 64 V CB 2.057 34.025 31.823 0.242 0.000 1.042 64 V HN 0.913 nan 8.190 nan 0.000 0.433 65 E N 3.426 123.868 120.200 0.402 0.000 2.141 65 E HA 0.744 5.094 4.350 0.000 0.000 0.259 65 E C -0.850 175.849 176.600 0.164 0.000 0.883 65 E CA -0.322 56.255 56.400 0.296 0.000 0.744 65 E CB 1.302 31.151 29.700 0.249 0.000 1.150 65 E HN 1.032 nan 8.360 nan 0.000 0.420 66 A N 4.693 127.640 122.820 0.212 0.000 2.587 66 A HA 0.644 4.964 4.320 0.000 0.000 0.293 66 A C -2.810 174.883 177.584 0.181 0.000 1.087 66 A CA -1.679 50.451 52.037 0.155 0.000 0.692 66 A CB 1.374 20.451 19.000 0.128 0.000 1.291 66 A HN 0.476 nan 8.150 nan 0.000 0.407 67 P HA 0.117 nan 4.420 nan 0.000 0.264 67 P C -0.084 177.302 177.300 0.144 0.000 1.179 67 P CA 0.509 63.667 63.100 0.097 0.000 0.763 67 P CB 0.425 32.155 31.700 0.051 0.000 0.806 68 Q N 1.547 121.445 119.800 0.164 0.000 2.515 68 Q HA -0.137 4.203 4.340 0.000 0.000 0.212 68 Q C 1.522 177.565 176.000 0.071 0.000 0.970 68 Q CA 0.943 56.863 55.803 0.194 0.000 0.941 68 Q CB -0.408 28.449 28.738 0.198 0.000 0.998 68 Q HN 0.644 nan 8.270 nan 0.000 0.518 69 E N -0.980 119.246 120.200 0.043 0.000 2.250 69 E HA -0.041 4.309 4.350 0.000 0.000 0.192 69 E C 1.520 178.116 176.600 -0.007 0.000 0.986 69 E CA 0.777 57.186 56.400 0.015 0.000 0.849 69 E CB -0.013 29.696 29.700 0.015 0.000 0.797 69 E HN 0.197 nan 8.360 nan 0.000 0.482 70 V N 0.538 120.445 119.914 -0.012 0.000 3.590 70 V HA 0.046 4.166 4.120 0.000 0.000 0.265 70 V C 1.808 177.855 176.094 -0.079 0.000 1.239 70 V CA 0.131 62.413 62.300 -0.030 0.000 1.117 70 V CB -0.006 31.810 31.823 -0.012 0.000 0.818 70 V HN 0.283 nan 8.190 nan 0.000 0.451 71 I N 2.246 122.739 120.570 -0.128 0.000 2.248 71 I HA -0.259 3.912 4.170 0.000 0.000 0.248 71 I C 2.259 178.244 176.117 -0.220 0.000 1.107 71 I CA 2.572 63.705 61.300 -0.278 0.000 1.373 71 I CB -0.449 37.252 38.000 -0.497 0.000 1.055 71 I HN 0.693 nan 8.210 nan 0.000 0.418 72 D N -0.224 120.095 120.400 -0.135 0.000 2.123 72 D HA -0.221 4.420 4.640 0.000 0.000 0.200 72 D C 1.721 177.977 176.300 -0.074 0.000 0.976 72 D CA 1.344 55.286 54.000 -0.097 0.000 0.831 72 D CB -0.813 39.952 40.800 -0.059 0.000 0.974 72 D HN 0.536 nan 8.370 nan 0.000 0.469 73 E N 0.188 120.354 120.200 -0.057 0.000 2.338 73 E HA -0.051 4.299 4.350 0.000 0.000 0.197 73 E C 2.108 178.695 176.600 -0.021 0.000 1.007 73 E CA -0.140 56.242 56.400 -0.031 0.000 0.849 73 E CB 0.050 29.736 29.700 -0.023 0.000 0.774 73 E HN 0.216 nan 8.360 nan 0.000 0.506 74 L N 1.372 122.556 121.223 -0.065 0.000 2.156 74 L HA -0.136 4.204 4.340 0.000 0.000 0.208 74 L C 1.621 178.419 176.870 -0.121 0.000 1.095 74 L CA 1.829 56.621 54.840 -0.080 0.000 0.770 74 L CB -0.318 41.621 42.059 -0.199 0.000 0.914 74 L HN 0.122 nan 8.230 nan 0.000 0.439 75 E N -0.920 119.195 120.200 -0.141 0.000 2.051 75 E HA -0.190 4.160 4.350 0.000 0.000 0.189 75 E C 1.937 178.570 176.600 0.054 0.000 0.979 75 E CA 1.420 57.755 56.400 -0.108 0.000 0.803 75 E CB -0.225 29.410 29.700 -0.109 0.000 0.761 75 E HN 0.383 nan 8.360 nan 0.000 0.451 76 T N 0.093 114.673 114.554 0.043 0.000 2.737 76 T HA -0.230 4.120 4.350 0.000 0.000 0.269 76 T C 2.100 176.871 174.700 0.118 0.000 1.040 76 T CA 2.015 64.156 62.100 0.068 0.000 1.142 76 T CB -0.376 68.507 68.868 0.025 0.000 0.861 76 T HN 0.180 nan 8.240 nan 0.000 0.456 77 T N -0.493 114.148 114.554 0.145 0.000 2.942 77 T HA 0.047 4.397 4.350 0.000 0.000 0.265 77 T C 1.498 176.324 174.700 0.210 0.000 1.062 77 T CA 0.842 63.018 62.100 0.126 0.000 1.139 77 T CB -0.452 68.466 68.868 0.083 0.000 0.883 77 T HN 0.406 nan 8.240 nan 0.000 0.468 78 F N 1.742 121.704 119.950 0.020 0.000 2.128 78 F HA 0.240 4.767 4.527 -0.000 0.000 0.295 78 F C 2.604 178.475 175.800 0.119 0.000 1.100 78 F CA 0.861 58.891 58.000 0.051 0.000 1.260 78 F CB -0.464 38.529 39.000 -0.011 0.000 1.009 78 F HN 0.040 nan 8.300 nan 0.000 0.476 79 R N -0.875 119.797 120.500 0.287 0.000 2.159 79 R HA -0.217 4.123 4.340 0.000 0.000 0.237 79 R C 2.140 178.544 176.300 0.173 0.000 1.131 79 R CA 1.351 57.555 56.100 0.173 0.000 0.982 79 R CB -0.915 29.457 30.300 0.120 0.000 0.868 79 R HN 0.220 nan 8.270 nan 0.000 0.453 80 F N 2.529 122.513 119.950 0.055 0.000 2.043 80 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 80 F C 1.007 176.823 175.800 0.027 0.000 1.118 80 F CA 1.303 59.320 58.000 0.029 0.000 1.202 80 F CB -0.699 38.311 39.000 0.016 0.000 0.965 80 F HN -0.039 nan 8.300 nan 0.000 0.482 81 N N 1.302 120.060 118.700 0.097 0.000 2.217 81 N HA -0.179 4.561 4.740 0.000 0.000 0.268 81 N C 0.538 176.011 175.510 -0.060 0.000 1.290 81 N CA 0.753 53.807 53.050 0.005 0.000 0.831 81 N CB 0.389 38.948 38.487 0.119 0.000 1.057 81 N HN 0.320 nan 8.380 nan 0.000 0.481 82 D N 2.884 123.214 120.400 -0.118 0.000 2.264 82 D HA -0.031 4.609 4.640 0.000 0.000 0.208 82 D C 1.526 177.814 176.300 -0.019 0.000 0.966 82 D CA 1.330 55.274 54.000 -0.093 0.000 0.864 82 D CB 0.129 40.864 40.800 -0.109 0.000 0.933 82 D HN 0.648 nan 8.370 nan 0.000 0.499 83 A N -0.095 122.736 122.820 0.019 0.000 1.872 83 A HA 0.016 4.336 4.320 0.000 0.000 0.214 83 A C 1.276 178.882 177.584 0.037 0.000 1.187 83 A CA 0.523 52.603 52.037 0.071 0.000 0.614 83 A CB -0.593 18.475 19.000 0.114 0.000 0.826 83 A HN 0.167 nan 8.150 nan 0.000 0.442 84 V N 1.841 121.749 119.914 -0.010 0.000 2.540 84 V HA 0.033 4.153 4.120 0.000 0.000 0.297 84 V C 1.319 177.301 176.094 -0.187 0.000 1.024 84 V CA 0.214 62.352 62.300 -0.270 0.000 1.105 84 V CB 0.587 32.246 31.823 -0.274 0.000 0.938 84 V HN 0.503 nan 8.190 nan 0.000 0.482 85 I N 6.954 127.386 120.570 -0.230 0.000 2.494 85 I HA 0.175 4.346 4.170 0.000 0.000 0.250 85 I C 0.993 177.032 176.117 -0.129 0.000 1.112 85 I CA 1.103 62.319 61.300 -0.140 0.000 1.438 85 I CB -0.052 37.872 38.000 -0.127 0.000 1.111 85 I HN 0.883 nan 8.210 nan 0.000 0.431 86 R N 0.331 120.726 120.500 -0.175 0.000 2.734 86 R HA 0.525 4.865 4.340 0.000 0.000 0.271 86 R C -1.233 175.008 176.300 -0.099 0.000 1.021 86 R CA -0.596 55.441 56.100 -0.105 0.000 0.893 86 R CB 1.337 31.598 30.300 -0.065 0.000 1.244 86 R HN 0.069 nan 8.270 nan 0.000 0.464 87 S N 1.105 116.789 115.700 -0.026 0.000 2.706 87 S HA 0.495 4.965 4.470 0.000 0.000 0.270 87 S C -1.048 173.550 174.600 -0.004 0.000 1.163 87 S CA -1.052 57.157 58.200 0.016 0.000 1.042 87 S CB 1.097 64.331 63.200 0.056 0.000 1.079 87 S HN 0.495 nan 8.310 nan 0.000 0.474 88 M N 3.546 123.156 119.600 0.016 0.000 2.078 88 M HA 0.389 4.869 4.480 0.000 0.000 0.320 88 M C -0.346 175.960 176.300 0.010 0.000 0.969 88 M CA -0.765 54.544 55.300 0.016 0.000 0.929 88 M CB 1.734 34.366 32.600 0.053 0.000 1.504 88 M HN 0.635 nan 8.290 nan 0.000 0.419 89 V N 2.177 122.069 119.914 -0.036 0.000 2.356 89 V HA 0.509 4.629 4.120 0.000 0.000 0.258 89 V C 0.110 176.228 176.094 0.040 0.000 1.065 89 V CA -0.589 61.682 62.300 -0.047 0.000 0.935 89 V CB 0.107 31.813 31.823 -0.195 0.000 1.061 89 V HN 1.034 nan 8.190 nan 0.000 0.484 90 M N 4.628 124.297 119.600 0.115 0.000 2.291 90 M HA 0.488 4.968 4.480 0.000 0.000 0.324 90 M C 1.241 177.692 176.300 0.252 0.000 1.148 90 M CA -0.386 55.011 55.300 0.163 0.000 1.104 90 M CB 1.483 34.184 32.600 0.169 0.000 1.483 90 M HN 0.699 nan 8.290 nan 0.000 0.467 91 R N 0.581 121.205 120.500 0.207 0.000 2.126 91 R HA -0.044 4.296 4.340 0.000 0.000 0.224 91 R C 0.676 177.027 176.300 0.085 0.000 1.128 91 R CA 2.324 58.524 56.100 0.167 0.000 0.895 91 R CB -0.533 29.821 30.300 0.091 0.000 0.817 91 R HN 0.834 nan 8.270 nan 0.000 0.435 92 T N -0.727 113.868 114.554 0.068 0.000 2.931 92 T HA 0.071 4.421 4.350 0.000 0.000 0.125 92 T C -1.102 173.634 174.700 0.060 0.000 0.794 92 T CA -0.518 61.606 62.100 0.040 0.000 0.708 92 T CB -0.265 68.608 68.868 0.008 0.000 2.018 92 T HN 0.131 nan 8.240 nan 0.000 0.312 93 K N 2.980 123.406 120.400 0.044 0.000 2.469 93 K HA 0.247 4.567 4.320 0.000 0.000 0.274 93 K C -0.458 176.214 176.600 0.120 0.000 0.983 93 K CA 0.056 56.381 56.287 0.063 0.000 0.974 93 K CB 0.047 32.566 32.500 0.031 0.000 0.913 93 K HN 0.632 nan 8.250 nan 0.000 0.493 94 H N 0.770 119.861 119.070 0.035 0.000 3.108 94 H HA 0.410 4.966 4.556 -0.000 0.000 0.329 94 H C -0.743 174.612 175.328 0.044 0.000 0.978 94 H CA -0.435 55.643 56.048 0.050 0.000 1.413 94 H CB 1.219 31.026 29.762 0.075 0.000 1.670 94 H HN 0.858 nan 8.280 nan 0.000 0.512 95 A N 0.000 122.782 122.820 -0.064 0.000 2.254 95 A HA 0.000 4.320 4.320 0.000 0.000 0.244 95 A CA 0.000 52.044 52.037 0.011 0.000 0.836 95 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 95 A HN 0.000 nan 8.150 nan 0.000 0.486