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 1gqm_1_H DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KGHFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHYHT 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 0.000 174.686 174.700 -0.023 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2 K N 0.129 120.518 120.400 -0.018 0.000 2.057 2 K HA 0.158 4.478 4.320 0.000 0.000 0.206 2 K C 2.077 178.668 176.600 -0.016 0.000 1.050 2 K CA 1.189 57.441 56.287 -0.059 0.000 0.935 2 K CB -0.257 32.244 32.500 0.001 0.000 0.715 2 K HN 0.563 nan 8.250 nan 0.000 0.439 3 L N 0.934 122.203 121.223 0.077 0.000 2.017 3 L HA -0.231 4.109 4.340 0.000 0.000 0.208 3 L C 1.995 178.921 176.870 0.093 0.000 1.073 3 L CA 1.669 56.588 54.840 0.132 0.000 0.745 3 L CB -0.219 41.895 42.059 0.093 0.000 0.894 3 L HN 0.315 nan 8.230 nan 0.000 0.432 4 E N -0.431 119.794 120.200 0.043 0.000 2.160 4 E HA -0.254 4.096 4.350 0.000 0.000 0.195 4 E C 1.981 178.591 176.600 0.018 0.000 0.991 4 E CA 1.301 57.721 56.400 0.032 0.000 0.810 4 E CB 0.110 29.820 29.700 0.017 0.000 0.742 4 E HN 0.547 nan 8.360 nan 0.000 0.466 5 E N -0.538 119.640 120.200 -0.036 0.000 2.112 5 E HA -0.128 4.223 4.350 0.000 0.000 0.190 5 E C 1.971 178.526 176.600 -0.074 0.000 0.979 5 E CA 0.509 56.855 56.400 -0.089 0.000 0.814 5 E CB 0.037 29.633 29.700 -0.173 0.000 0.762 5 E HN 0.373 nan 8.360 nan 0.000 0.460 6 H N 0.679 119.776 119.070 0.045 0.000 2.389 6 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 6 H C 2.289 177.658 175.328 0.068 0.000 1.081 6 H CA 0.885 56.966 56.048 0.055 0.000 1.345 6 H CB -0.021 29.772 29.762 0.051 0.000 1.393 6 H HN 0.146 nan 8.280 nan 0.000 0.520 7 L N 0.233 121.563 121.223 0.179 0.000 2.056 7 L HA -0.113 4.227 4.340 0.000 0.000 0.207 7 L C 2.546 179.491 176.870 0.124 0.000 1.078 7 L CA 1.102 56.029 54.840 0.146 0.000 0.749 7 L CB -0.372 41.756 42.059 0.115 0.000 0.901 7 L HN 0.216 nan 8.230 nan 0.000 0.433 8 E N 0.377 120.627 120.200 0.083 0.000 2.110 8 E HA -0.178 4.172 4.350 0.000 0.000 0.193 8 E C 2.168 178.812 176.600 0.072 0.000 0.988 8 E CA 0.985 57.418 56.400 0.054 0.000 0.804 8 E CB -0.102 29.616 29.700 0.030 0.000 0.745 8 E HN 0.509 nan 8.360 nan 0.000 0.458 9 G N 1.332 110.189 108.800 0.095 0.000 2.446 9 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 9 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 9 G C 1.553 176.548 174.900 0.157 0.000 1.168 9 G CA 0.947 46.120 45.100 0.121 0.000 0.771 9 G HN 0.216 nan 8.290 nan 0.000 0.551 10 I N 0.158 120.843 120.570 0.191 0.000 2.252 10 I HA -0.129 4.041 4.170 0.000 0.000 0.245 10 I C 2.761 179.046 176.117 0.281 0.000 1.102 10 I CA 0.283 61.741 61.300 0.264 0.000 1.385 10 I CB -0.315 37.855 38.000 0.284 0.000 1.064 10 I HN 0.025 nan 8.210 nan 0.000 0.414 11 V N 1.377 121.386 119.914 0.158 0.000 2.255 11 V HA -0.306 3.814 4.120 0.000 0.000 0.247 11 V C 2.268 178.326 176.094 -0.060 0.000 1.051 11 V CA 2.077 64.341 62.300 -0.060 0.000 1.018 11 V CB -0.784 30.928 31.823 -0.186 0.000 0.641 11 V HN 0.466 nan 8.190 nan 0.000 0.445 12 N N 0.015 118.740 118.700 0.042 0.000 2.104 12 N HA -0.159 4.581 4.740 0.000 0.000 0.190 12 N C 1.709 177.292 175.510 0.122 0.000 1.024 12 N CA 1.807 54.912 53.050 0.092 0.000 0.853 12 N CB -0.416 38.123 38.487 0.086 0.000 1.008 12 N HN 0.428 nan 8.380 nan 0.000 0.424 13 I N 0.444 121.115 120.570 0.168 0.000 2.208 13 I HA -0.254 3.916 4.170 0.000 0.000 0.245 13 I C 2.140 178.418 176.117 0.268 0.000 1.097 13 I CA 0.790 62.232 61.300 0.235 0.000 1.363 13 I CB -0.375 37.794 38.000 0.282 0.000 1.051 13 I HN 0.001 nan 8.210 nan 0.000 0.413 14 F N 1.319 121.266 119.950 -0.004 0.000 2.043 14 F HA -0.342 4.185 4.527 -0.000 0.000 0.297 14 F C 2.637 178.408 175.800 -0.048 0.000 1.121 14 F CA 2.178 60.048 58.000 -0.217 0.000 1.199 14 F CB -0.649 38.087 39.000 -0.440 0.000 0.968 14 F HN 0.118 nan 8.300 nan 0.000 0.478 15 H N -1.047 118.081 119.070 0.097 0.000 2.422 15 H HA -0.206 4.350 4.556 -0.000 0.000 0.298 15 H C 2.212 177.436 175.328 -0.174 0.000 1.098 15 H CA 1.144 57.157 56.048 -0.059 0.000 1.315 15 H CB -0.258 29.502 29.762 -0.004 0.000 1.382 15 H HN 0.439 nan 8.280 nan 0.000 0.523 16 Q N -0.180 119.611 119.800 -0.015 0.000 2.368 16 Q HA -0.203 4.138 4.340 0.000 0.000 0.210 16 Q C 0.625 176.339 176.000 -0.477 0.000 0.982 16 Q CA 1.452 57.114 55.803 -0.235 0.000 0.884 16 Q CB 0.209 28.804 28.738 -0.238 0.000 0.933 16 Q HN 0.623 nan 8.270 nan 0.000 0.460 17 Y N -2.327 117.864 120.300 -0.183 0.000 2.467 17 Y HA 0.094 4.644 4.550 0.000 0.000 0.259 17 Y C 2.360 178.106 175.900 -0.256 0.000 1.084 17 Y CA 0.443 58.421 58.100 -0.203 0.000 1.275 17 Y CB 0.564 38.899 38.460 -0.209 0.000 1.208 17 Y HN 0.163 nan 8.280 nan 0.000 0.511 18 S N -0.426 115.138 115.700 -0.227 0.000 2.470 18 S HA -0.097 4.373 4.470 0.000 0.000 0.225 18 S C 1.846 176.379 174.600 -0.112 0.000 1.006 18 S CA 0.844 58.902 58.200 -0.236 0.000 0.934 18 S CB -0.929 62.033 63.200 -0.396 0.000 0.778 18 S HN 0.264 nan 8.310 nan 0.000 0.517 19 V N -0.215 119.566 119.914 -0.221 0.000 3.129 19 V HA 0.179 4.299 4.120 0.000 0.000 0.259 19 V C 2.296 178.259 176.094 -0.218 0.000 1.116 19 V CA 0.584 62.641 62.300 -0.405 0.000 1.127 19 V CB -0.948 30.467 31.823 -0.681 0.000 0.742 19 V HN 0.280 nan 8.190 nan 0.000 0.474 20 R N 0.995 121.418 120.500 -0.129 0.000 2.112 20 R HA -0.024 4.316 4.340 0.000 0.000 0.242 20 R C 0.626 176.934 176.300 0.015 0.000 1.137 20 R CA 1.716 57.778 56.100 -0.062 0.000 0.944 20 R CB -0.116 30.157 30.300 -0.045 0.000 0.857 20 R HN 0.521 nan 8.270 nan 0.000 0.435 21 K N -1.766 118.666 120.400 0.052 0.000 2.532 21 K HA 0.369 4.689 4.320 0.000 0.000 0.265 21 K C -0.335 176.339 176.600 0.123 0.000 0.948 21 K CA -0.130 56.207 56.287 0.083 0.000 0.842 21 K CB 2.515 35.045 32.500 0.050 0.000 1.392 21 K HN 0.256 nan 8.250 nan 0.000 0.436 22 G N 1.056 109.929 108.800 0.121 0.000 2.569 22 G HA2 -0.328 3.632 3.960 0.000 0.000 0.259 22 G HA3 -0.328 3.632 3.960 0.000 0.000 0.259 22 G C -0.512 174.501 174.900 0.187 0.000 1.263 22 G CA 0.248 45.427 45.100 0.133 0.000 0.928 22 G HN 0.884 nan 8.290 nan 0.000 0.572 23 H N 0.398 119.532 119.070 0.107 0.000 3.001 23 H HA 0.315 4.871 4.556 0.000 0.000 0.334 23 H C 1.454 176.958 175.328 0.294 0.000 1.034 23 H CA 0.588 56.710 56.048 0.124 0.000 1.420 23 H CB 0.023 29.850 29.762 0.108 0.000 1.405 23 H HN 0.366 nan 8.280 nan 0.000 0.593 24 F N 1.937 121.721 119.950 -0.277 0.000 2.234 24 F HA -0.126 4.402 4.527 0.001 0.000 0.299 24 F C 2.226 178.010 175.800 -0.025 0.000 1.087 24 F CA 1.186 59.086 58.000 -0.167 0.000 1.340 24 F CB -0.201 38.669 39.000 -0.217 0.000 1.031 24 F HN 0.698 nan 8.300 nan 0.000 0.500 25 D N -0.122 120.465 120.400 0.311 0.000 2.349 25 D HA 0.006 4.646 4.640 0.000 0.000 0.214 25 D C 0.165 176.868 176.300 0.673 0.000 1.063 25 D CA 0.397 54.728 54.000 0.552 0.000 0.847 25 D CB 0.546 41.692 40.800 0.577 0.000 0.933 25 D HN 0.302 nan 8.370 nan 0.000 0.513 26 T N -2.243 112.651 114.554 0.566 0.000 2.901 26 T HA 0.603 4.953 4.350 0.000 0.000 0.293 26 T C -0.269 174.530 174.700 0.165 0.000 1.084 26 T CA -0.851 61.479 62.100 0.383 0.000 1.008 26 T CB 2.054 71.083 68.868 0.268 0.000 1.170 26 T HN -0.104 nan 8.240 nan 0.000 0.509 27 L N 2.576 123.877 121.223 0.131 0.000 2.295 27 L HA 0.578 4.918 4.340 0.000 0.000 0.285 27 L C 0.797 177.765 176.870 0.162 0.000 1.035 27 L CA -0.839 54.032 54.840 0.051 0.000 0.806 27 L CB 1.862 43.927 42.059 0.011 0.000 1.214 27 L HN 0.997 nan 8.230 nan 0.000 0.426 28 S N 1.410 117.174 115.700 0.107 0.000 2.632 28 S HA 0.233 4.703 4.470 0.000 0.000 0.271 28 S C 0.876 175.468 174.600 -0.014 0.000 1.260 28 S CA -0.726 57.528 58.200 0.090 0.000 1.010 28 S CB 1.768 64.992 63.200 0.041 0.000 0.965 28 S HN 0.701 nan 8.310 nan 0.000 0.534 29 K N 1.817 122.049 120.400 -0.280 0.000 2.059 29 K HA -0.136 4.184 4.320 0.000 0.000 0.212 29 K C 2.033 178.456 176.600 -0.294 0.000 1.050 29 K CA 2.066 57.913 56.287 -0.732 0.000 0.927 29 K CB -1.296 30.530 32.500 -1.122 0.000 0.714 29 K HN 0.812 nan 8.250 nan 0.000 0.447 30 G N 0.555 109.250 108.800 -0.175 0.000 2.514 30 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 30 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 30 G C 1.199 176.076 174.900 -0.037 0.000 1.198 30 G CA 1.236 46.285 45.100 -0.086 0.000 0.780 30 G HN 0.529 nan 8.290 nan 0.000 0.565 31 E N -0.195 120.000 120.200 -0.009 0.000 2.097 31 E HA -0.160 4.191 4.350 0.000 0.000 0.196 31 E C 2.400 178.996 176.600 -0.006 0.000 1.000 31 E CA 1.026 57.445 56.400 0.033 0.000 0.804 31 E CB -0.240 29.477 29.700 0.029 0.000 0.740 31 E HN 0.345 nan 8.360 nan 0.000 0.454 32 L N 1.660 122.879 121.223 -0.005 0.000 2.046 32 L HA -0.212 4.128 4.340 0.000 0.000 0.208 32 L C 2.278 179.130 176.870 -0.029 0.000 1.077 32 L CA 1.845 56.692 54.840 0.013 0.000 0.747 32 L CB -0.259 41.892 42.059 0.153 0.000 0.896 32 L HN -0.055 nan 8.230 nan 0.000 0.432 33 K N -1.008 119.369 120.400 -0.038 0.000 2.103 33 K HA -0.256 4.064 4.320 0.000 0.000 0.207 33 K C 2.110 178.688 176.600 -0.037 0.000 1.048 33 K CA 1.877 58.143 56.287 -0.034 0.000 0.930 33 K CB -0.159 32.316 32.500 -0.043 0.000 0.716 33 K HN 0.505 nan 8.250 nan 0.000 0.444 34 Q N 0.700 120.482 119.800 -0.030 0.000 1.967 34 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 34 Q C 2.282 178.191 176.000 -0.153 0.000 0.985 34 Q CA 1.887 57.696 55.803 0.011 0.000 0.839 34 Q CB -0.216 28.634 28.738 0.186 0.000 0.906 34 Q HN 0.410 nan 8.270 nan 0.000 0.423 35 L N 0.527 121.441 121.223 -0.516 0.000 2.051 35 L HA -0.264 4.076 4.340 0.000 0.000 0.214 35 L C 2.032 178.708 176.870 -0.322 0.000 1.076 35 L CA 1.366 55.650 54.840 -0.926 0.000 0.758 35 L CB -0.181 41.316 42.059 -0.937 0.000 0.890 35 L HN 0.264 nan 8.230 nan 0.000 0.433 36 L N -0.658 120.478 121.223 -0.146 0.000 2.005 36 L HA -0.183 4.157 4.340 0.000 0.000 0.207 36 L C 2.690 179.545 176.870 -0.025 0.000 1.072 36 L CA 1.855 56.669 54.840 -0.042 0.000 0.744 36 L CB -1.226 40.834 42.059 0.002 0.000 0.895 36 L HN 0.446 nan 8.230 nan 0.000 0.433 37 T N -3.096 111.445 114.554 -0.021 0.000 2.962 37 T HA -0.156 4.194 4.350 0.000 0.000 0.270 37 T C 1.820 176.531 174.700 0.018 0.000 1.088 37 T CA 1.049 63.152 62.100 0.005 0.000 1.127 37 T CB -0.005 68.869 68.868 0.010 0.000 0.883 37 T HN 0.219 nan 8.240 nan 0.000 0.493 38 K N -0.018 120.394 120.400 0.020 0.000 2.262 38 K HA 0.144 4.465 4.320 0.000 0.000 0.200 38 K C 2.401 179.034 176.600 0.055 0.000 1.058 38 K CA 0.175 56.495 56.287 0.055 0.000 0.974 38 K CB 0.359 32.925 32.500 0.110 0.000 0.910 38 K HN 0.060 nan 8.250 nan 0.000 0.484 39 E N 0.370 120.587 120.200 0.029 0.000 2.107 39 E HA -0.070 4.280 4.350 0.000 0.000 0.191 39 E C 0.668 177.298 176.600 0.050 0.000 0.982 39 E CA 0.839 57.270 56.400 0.052 0.000 0.809 39 E CB 0.288 30.011 29.700 0.038 0.000 0.756 39 E HN 0.092 nan 8.360 nan 0.000 0.459 40 L N 0.110 121.354 121.223 0.035 0.000 3.017 40 L HA 0.308 4.649 4.340 0.000 0.000 0.255 40 L C 1.373 178.270 176.870 0.046 0.000 1.247 40 L CA -0.177 54.691 54.840 0.047 0.000 1.038 40 L CB -0.198 41.886 42.059 0.042 0.000 1.380 40 L HN -0.089 nan 8.230 nan 0.000 0.548 41 A N 0.056 122.899 122.820 0.038 0.000 1.940 41 A HA -0.137 4.183 4.320 0.000 0.000 0.219 41 A C 1.533 179.139 177.584 0.037 0.000 1.176 41 A CA 1.553 53.610 52.037 0.033 0.000 0.631 41 A CB -0.263 18.753 19.000 0.027 0.000 0.814 41 A HN 0.549 nan 8.150 nan 0.000 0.446 42 N N -0.994 117.727 118.700 0.035 0.000 2.320 42 N HA 0.087 4.827 4.740 0.000 0.000 0.237 42 N C 0.144 175.709 175.510 0.092 0.000 1.129 42 N CA 0.596 53.658 53.050 0.021 0.000 0.854 42 N CB 0.813 39.273 38.487 -0.045 0.000 1.083 42 N HN 0.383 nan 8.380 nan 0.000 0.504 43 T N -0.333 114.308 114.554 0.144 0.000 3.010 43 T HA 0.354 4.704 4.350 0.000 0.000 0.252 43 T C 0.587 175.373 174.700 0.143 0.000 0.963 43 T CA 0.170 62.418 62.100 0.246 0.000 0.952 43 T CB 1.173 70.168 68.868 0.212 0.000 1.182 43 T HN 0.009 nan 8.240 nan 0.000 0.495 44 I N 2.223 122.845 120.570 0.087 0.000 2.378 44 I HA 0.349 4.519 4.170 0.000 0.000 0.291 44 I C -0.044 176.104 176.117 0.052 0.000 0.992 44 I CA -0.917 60.414 61.300 0.052 0.000 1.154 44 I CB 1.899 39.918 38.000 0.031 0.000 1.315 44 I HN -0.076 nan 8.210 nan 0.000 0.448 45 K N 5.506 125.934 120.400 0.046 0.000 2.489 45 K HA -0.007 4.313 4.320 0.000 0.000 0.278 45 K C 0.501 177.120 176.600 0.031 0.000 1.000 45 K CA 0.628 56.940 56.287 0.042 0.000 1.012 45 K CB 0.055 32.576 32.500 0.035 0.000 0.903 45 K HN 0.708 nan 8.250 nan 0.000 0.485 46 N N 2.000 120.718 118.700 0.029 0.000 2.681 46 N HA -0.260 4.480 4.740 0.000 0.000 0.250 46 N C 0.576 176.099 175.510 0.022 0.000 1.133 46 N CA 0.445 53.509 53.050 0.023 0.000 0.732 46 N CB -0.788 37.710 38.487 0.019 0.000 1.107 46 N HN 0.560 nan 8.380 nan 0.000 0.559 47 I N 0.868 121.453 120.570 0.025 0.000 2.761 47 I HA -0.239 3.931 4.170 0.000 0.000 0.266 47 I C 1.616 177.744 176.117 0.019 0.000 1.239 47 I CA 1.660 62.974 61.300 0.023 0.000 1.451 47 I CB 0.047 38.062 38.000 0.026 0.000 1.096 47 I HN 0.137 nan 8.210 nan 0.000 0.465 48 K N 0.399 120.809 120.400 0.018 0.000 2.426 48 K HA 0.080 4.400 4.320 0.000 0.000 0.193 48 K C -0.122 176.485 176.600 0.012 0.000 1.028 48 K CA 0.118 56.413 56.287 0.014 0.000 1.047 48 K CB -0.055 32.453 32.500 0.015 0.000 0.821 48 K HN 0.344 nan 8.250 nan 0.000 0.513 49 D N 1.427 121.835 120.400 0.013 0.000 2.264 49 D HA 0.025 4.665 4.640 0.000 0.000 0.250 49 D C 0.998 177.305 176.300 0.011 0.000 1.113 49 D CA -0.047 53.960 54.000 0.011 0.000 0.871 49 D CB 1.837 42.644 40.800 0.012 0.000 1.167 49 D HN -0.142 nan 8.370 nan 0.000 0.447 50 K N 2.160 122.564 120.400 0.008 0.000 2.107 50 K HA -0.287 4.034 4.320 0.000 0.000 0.211 50 K C 1.621 178.228 176.600 0.011 0.000 1.049 50 K CA 1.849 58.139 56.287 0.005 0.000 0.927 50 K CB -0.001 32.500 32.500 0.002 0.000 0.714 50 K HN 0.442 nan 8.250 nan 0.000 0.452 51 A N 0.219 123.048 122.820 0.014 0.000 1.930 51 A HA -0.086 4.234 4.320 0.000 0.000 0.217 51 A C 2.226 179.825 177.584 0.025 0.000 1.175 51 A CA 1.669 53.717 52.037 0.018 0.000 0.627 51 A CB -0.475 18.534 19.000 0.015 0.000 0.815 51 A HN 0.184 nan 8.150 nan 0.000 0.443 52 V N 0.121 120.048 119.914 0.022 0.000 2.358 52 V HA -0.236 3.884 4.120 0.000 0.000 0.246 52 V C 2.392 178.509 176.094 0.038 0.000 1.047 52 V CA 1.852 64.168 62.300 0.026 0.000 1.035 52 V CB -0.737 31.099 31.823 0.021 0.000 0.658 52 V HN 0.559 nan 8.190 nan 0.000 0.452 53 I N 0.450 121.040 120.570 0.034 0.000 2.208 53 I HA -0.277 3.893 4.170 0.000 0.000 0.245 53 I C 2.437 178.598 176.117 0.074 0.000 1.097 53 I CA 1.971 63.297 61.300 0.043 0.000 1.363 53 I CB -0.420 37.590 38.000 0.018 0.000 1.051 53 I HN 0.369 nan 8.210 nan 0.000 0.413 54 D N 0.813 121.251 120.400 0.062 0.000 2.084 54 D HA -0.260 4.381 4.640 0.000 0.000 0.194 54 D C 2.069 178.452 176.300 0.138 0.000 0.990 54 D CA 1.599 55.658 54.000 0.098 0.000 0.826 54 D CB -0.109 40.729 40.800 0.062 0.000 0.971 54 D HN 0.355 nan 8.370 nan 0.000 0.453 55 E N -0.183 120.067 120.200 0.083 0.000 2.097 55 E HA -0.197 4.153 4.350 0.000 0.000 0.196 55 E C 2.467 179.108 176.600 0.067 0.000 1.000 55 E CA 1.085 57.523 56.400 0.063 0.000 0.804 55 E CB -0.234 29.487 29.700 0.035 0.000 0.740 55 E HN 0.371 nan 8.360 nan 0.000 0.454 56 I N 0.086 120.705 120.570 0.081 0.000 2.252 56 I HA -0.217 3.953 4.170 0.000 0.000 0.245 56 I C 2.234 178.417 176.117 0.110 0.000 1.102 56 I CA 0.800 62.144 61.300 0.073 0.000 1.385 56 I CB -0.262 37.779 38.000 0.068 0.000 1.064 56 I HN 0.216 nan 8.210 nan 0.000 0.414 57 F N 1.770 121.732 119.950 0.020 0.000 2.102 57 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 57 F C 2.624 178.438 175.800 0.024 0.000 1.105 57 F CA 1.607 59.624 58.000 0.029 0.000 1.239 57 F CB -0.334 38.682 39.000 0.028 0.000 0.991 57 F HN 0.033 nan 8.300 nan 0.000 0.474 58 Q N 0.308 120.148 119.800 0.067 0.000 2.297 58 Q HA -0.094 4.246 4.340 0.000 0.000 0.208 58 Q C 2.409 178.337 176.000 -0.119 0.000 0.981 58 Q CA 1.272 57.038 55.803 -0.062 0.000 0.876 58 Q CB -1.137 27.627 28.738 0.044 0.000 0.921 58 Q HN 0.603 nan 8.270 nan 0.000 0.446 59 G N 0.076 108.827 108.800 -0.081 0.000 2.411 59 G HA2 -0.070 3.890 3.960 0.000 0.000 0.213 59 G HA3 -0.070 3.890 3.960 0.000 0.000 0.213 59 G C 1.486 176.321 174.900 -0.108 0.000 1.166 59 G CA -0.038 45.016 45.100 -0.076 0.000 0.802 59 G HN 0.261 nan 8.290 nan 0.000 0.533 60 L N 0.462 121.608 121.223 -0.128 0.000 2.217 60 L HA 0.090 4.430 4.340 0.000 0.000 0.211 60 L C 1.147 177.916 176.870 -0.168 0.000 1.107 60 L CA 0.454 55.225 54.840 -0.115 0.000 0.783 60 L CB -0.062 41.967 42.059 -0.049 0.000 0.919 60 L HN 0.069 nan 8.230 nan 0.000 0.442 61 D N 0.687 120.904 120.400 -0.305 0.000 2.994 61 D HA 0.174 4.814 4.640 0.000 0.000 0.240 61 D C 1.413 177.608 176.300 -0.175 0.000 1.195 61 D CA 0.197 54.016 54.000 -0.302 0.000 0.957 61 D CB 0.714 41.172 40.800 -0.570 0.000 1.105 61 D HN 0.136 nan 8.370 nan 0.000 0.477 62 A N 2.308 125.058 122.820 -0.116 0.000 1.997 62 A HA -0.276 4.044 4.320 0.000 0.000 0.221 62 A C 1.781 179.328 177.584 -0.061 0.000 1.172 62 A CA 1.710 53.700 52.037 -0.079 0.000 0.645 62 A CB -0.411 18.552 19.000 -0.062 0.000 0.813 62 A HN 0.569 nan 8.150 nan 0.000 0.454 63 N N -1.886 116.780 118.700 -0.056 0.000 2.280 63 N HA 0.023 4.763 4.740 0.000 0.000 0.192 63 N C 0.046 175.536 175.510 -0.033 0.000 1.109 63 N CA 0.646 53.674 53.050 -0.037 0.000 0.855 63 N CB 0.013 38.485 38.487 -0.025 0.000 0.974 63 N HN 0.342 nan 8.380 nan 0.000 0.482 64 Q N 0.218 119.988 119.800 -0.051 0.000 2.494 64 Q HA -0.161 4.179 4.340 0.000 0.000 0.266 64 Q C -0.505 175.493 176.000 -0.004 0.000 1.053 64 Q CA 1.421 57.205 55.803 -0.033 0.000 1.029 64 Q CB -2.248 26.480 28.738 -0.016 0.000 1.423 64 Q HN 0.858 nan 8.270 nan 0.000 0.516 65 D N 0.028 120.425 120.400 -0.005 0.000 2.370 65 D HA 0.027 4.667 4.640 0.000 0.000 0.230 65 D C 0.212 176.553 176.300 0.069 0.000 1.143 65 D CA 0.008 54.022 54.000 0.024 0.000 0.834 65 D CB 0.234 41.041 40.800 0.012 0.000 0.944 65 D HN 0.145 nan 8.370 nan 0.000 0.504 66 E N -0.395 119.864 120.200 0.099 0.000 2.604 66 E HA -0.223 4.127 4.350 0.000 0.000 0.255 66 E C -0.391 176.413 176.600 0.340 0.000 1.164 66 E CA 0.881 57.440 56.400 0.266 0.000 0.737 66 E CB -1.264 28.580 29.700 0.240 0.000 1.317 66 E HN 0.637 nan 8.360 nan 0.000 0.417 67 Q N -0.746 119.159 119.800 0.176 0.000 2.423 67 Q HA 0.567 4.907 4.340 0.000 0.000 0.278 67 Q C -0.314 175.759 176.000 0.122 0.000 1.097 67 Q CA -0.772 55.148 55.803 0.195 0.000 0.809 67 Q CB 2.717 31.529 28.738 0.123 0.000 1.391 67 Q HN -0.029 nan 8.270 nan 0.000 0.428 68 V N 3.221 123.260 119.914 0.207 0.000 2.334 68 V HA 0.152 4.272 4.120 0.000 0.000 0.281 68 V C -0.444 175.825 176.094 0.292 0.000 1.016 68 V CA -0.545 61.873 62.300 0.196 0.000 0.832 68 V CB 1.315 33.297 31.823 0.265 0.000 0.999 68 V HN 0.743 nan 8.190 nan 0.000 0.439 69 D N 3.195 123.732 120.400 0.228 0.000 2.466 69 D HA 0.147 4.787 4.640 0.000 0.000 0.262 69 D C 0.975 177.419 176.300 0.240 0.000 1.177 69 D CA -0.680 53.486 54.000 0.277 0.000 1.035 69 D CB 0.671 41.562 40.800 0.152 0.000 1.105 69 D HN 0.223 nan 8.370 nan 0.000 0.551 70 F N -0.171 119.740 119.950 -0.066 0.000 2.102 70 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 70 F C 2.416 178.167 175.800 -0.082 0.000 1.105 70 F CA 1.726 59.514 58.000 -0.353 0.000 1.239 70 F CB -0.425 38.303 39.000 -0.452 0.000 0.991 70 F HN 0.337 nan 8.300 nan 0.000 0.474 71 Q N 0.370 120.138 119.800 -0.052 0.000 2.112 71 Q HA -0.242 4.098 4.340 0.000 0.000 0.206 71 Q C 2.125 178.037 176.000 -0.148 0.000 0.987 71 Q CA 2.368 58.089 55.803 -0.137 0.000 0.858 71 Q CB -0.237 28.481 28.738 -0.032 0.000 0.905 71 Q HN 0.549 nan 8.270 nan 0.000 0.420 72 E N -0.929 119.242 120.200 -0.048 0.000 2.110 72 E HA -0.188 4.162 4.350 0.000 0.000 0.193 72 E C 1.621 178.210 176.600 -0.019 0.000 0.988 72 E CA 0.956 57.340 56.400 -0.028 0.000 0.804 72 E CB -0.223 29.489 29.700 0.021 0.000 0.745 72 E HN 0.397 nan 8.360 nan 0.000 0.458 73 F N 1.355 121.198 119.950 -0.178 0.000 2.171 73 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 73 F C 1.991 177.609 175.800 -0.305 0.000 1.090 73 F CA 1.020 58.916 58.000 -0.174 0.000 1.293 73 F CB 0.049 38.959 39.000 -0.151 0.000 1.013 73 F HN -0.068 nan 8.300 nan 0.000 0.486 74 I N -0.343 119.899 120.570 -0.548 0.000 2.315 74 I HA -0.379 3.791 4.170 0.000 0.000 0.251 74 I C 2.295 178.182 176.117 -0.384 0.000 1.125 74 I CA 1.445 62.419 61.300 -0.543 0.000 1.392 74 I CB -0.656 37.067 38.000 -0.462 0.000 1.065 74 I HN 0.122 nan 8.210 nan 0.000 0.424 75 S N 0.685 116.211 115.700 -0.289 0.000 2.399 75 S HA -0.160 4.310 4.470 0.000 0.000 0.231 75 S C 1.871 176.325 174.600 -0.244 0.000 1.022 75 S CA 1.047 59.119 58.200 -0.214 0.000 0.983 75 S CB -0.311 62.800 63.200 -0.149 0.000 0.803 75 S HN 0.316 nan 8.310 nan 0.000 0.480 76 L N 2.071 123.095 121.223 -0.332 0.000 2.017 76 L HA -0.035 4.305 4.340 0.000 0.000 0.208 76 L C 2.164 178.822 176.870 -0.353 0.000 1.073 76 L CA 1.569 56.215 54.840 -0.324 0.000 0.745 76 L CB -0.772 41.061 42.059 -0.377 0.000 0.894 76 L HN 0.135 nan 8.230 nan 0.000 0.432 77 V N 0.225 119.833 119.914 -0.512 0.000 2.392 77 V HA -0.330 3.790 4.120 0.000 0.000 0.249 77 V C 2.800 178.769 176.094 -0.208 0.000 1.059 77 V CA 1.615 63.706 62.300 -0.348 0.000 1.051 77 V CB -1.702 29.913 31.823 -0.346 0.000 0.658 77 V HN 0.613 nan 8.190 nan 0.000 0.455 78 A N 0.312 123.006 122.820 -0.210 0.000 1.851 78 A HA -0.214 4.107 4.320 0.000 0.000 0.216 78 A C 2.202 179.712 177.584 -0.122 0.000 1.195 78 A CA 2.208 54.156 52.037 -0.148 0.000 0.622 78 A CB -0.633 18.280 19.000 -0.144 0.000 0.831 78 A HN 0.483 nan 8.150 nan 0.000 0.444 79 I N -0.177 120.317 120.570 -0.127 0.000 2.151 79 I HA -0.354 3.816 4.170 0.000 0.000 0.243 79 I C 2.987 179.052 176.117 -0.086 0.000 1.080 79 I CA 1.281 62.519 61.300 -0.102 0.000 1.339 79 I CB -0.364 37.577 38.000 -0.097 0.000 1.039 79 I HN 0.392 nan 8.210 nan 0.000 0.409 80 A N 0.655 123.420 122.820 -0.090 0.000 1.877 80 A HA -0.179 4.141 4.320 0.000 0.000 0.216 80 A C 2.352 179.915 177.584 -0.035 0.000 1.186 80 A CA 1.394 53.399 52.037 -0.054 0.000 0.620 80 A CB -0.895 18.070 19.000 -0.058 0.000 0.822 80 A HN 0.380 nan 8.150 nan 0.000 0.443 81 L N -0.668 120.526 121.223 -0.049 0.000 2.012 81 L HA -0.246 4.094 4.340 0.000 0.000 0.210 81 L C 2.737 179.604 176.870 -0.005 0.000 1.073 81 L CA 2.112 56.938 54.840 -0.023 0.000 0.748 81 L CB -0.432 41.599 42.059 -0.047 0.000 0.891 81 L HN 0.491 nan 8.230 nan 0.000 0.431 82 K N -0.232 120.145 120.400 -0.038 0.000 2.032 82 K HA -0.231 4.089 4.320 0.000 0.000 0.209 82 K C 2.039 178.638 176.600 -0.001 0.000 1.048 82 K CA 1.586 57.856 56.287 -0.029 0.000 0.927 82 K CB -0.066 32.389 32.500 -0.076 0.000 0.712 82 K HN 0.328 nan 8.250 nan 0.000 0.441 83 A N 0.896 123.682 122.820 -0.058 0.000 1.898 83 A HA -0.091 4.229 4.320 0.000 0.000 0.216 83 A C 2.292 179.722 177.584 -0.257 0.000 1.181 83 A CA 1.855 53.816 52.037 -0.126 0.000 0.620 83 A CB -0.675 18.260 19.000 -0.108 0.000 0.819 83 A HN 0.455 nan 8.150 nan 0.000 0.442 84 A N -1.135 121.632 122.820 -0.089 0.000 1.933 84 A HA -0.226 4.094 4.320 0.000 0.000 0.218 84 A C 2.128 179.749 177.584 0.061 0.000 1.175 84 A CA 1.758 53.821 52.037 0.044 0.000 0.628 84 A CB -0.919 18.167 19.000 0.143 0.000 0.814 84 A HN 0.768 nan 8.150 nan 0.000 0.444 85 H N -2.285 116.781 119.070 -0.007 0.000 2.491 85 H HA -0.148 4.408 4.556 0.000 0.000 0.290 85 H C 1.764 177.118 175.328 0.044 0.000 1.050 85 H CA 1.824 57.885 56.048 0.023 0.000 1.309 85 H CB -0.211 29.559 29.762 0.014 0.000 1.392 85 H HN 0.572 nan 8.280 nan 0.000 0.554 86 Y N 1.134 121.372 120.300 -0.103 0.000 2.243 86 Y HA -0.132 4.418 4.550 0.000 0.000 0.293 86 Y C 2.622 178.433 175.900 -0.149 0.000 1.124 86 Y CA 1.534 59.553 58.100 -0.135 0.000 1.159 86 Y CB -0.479 37.910 38.460 -0.119 0.000 1.008 86 Y HN 0.234 nan 8.280 nan 0.000 0.527 87 H N -0.210 118.849 119.070 -0.019 0.000 2.319 87 H HA -0.123 4.434 4.556 0.001 0.000 0.297 87 H C 1.523 176.754 175.328 -0.161 0.000 1.097 87 H CA 1.605 57.596 56.048 -0.095 0.000 1.285 87 H CB -1.064 28.671 29.762 -0.044 0.000 1.368 87 H HN 0.365 nan 8.280 nan 0.000 0.495 88 T N 0.000 114.594 114.554 0.067 0.000 3.816 88 T HA 0.000 4.350 4.350 0.000 0.000 0.228 88 T CA 0.000 62.056 62.100 -0.073 0.000 1.349 88 T CB 0.000 68.817 68.868 -0.085 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658