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_F DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KGHFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHYH 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 0.000 174.685 174.700 -0.025 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 K N -0.422 119.966 120.400 -0.019 0.000 2.057 2 K HA 0.095 4.415 4.320 -0.000 0.000 0.206 2 K C 2.057 178.645 176.600 -0.020 0.000 1.050 2 K CA 1.088 57.342 56.287 -0.056 0.000 0.935 2 K CB -0.309 32.192 32.500 0.001 0.000 0.715 2 K HN 0.534 nan 8.250 nan 0.000 0.439 3 L N 1.193 122.459 121.223 0.071 0.000 2.012 3 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 3 L C 2.010 178.930 176.870 0.083 0.000 1.073 3 L CA 1.721 56.636 54.840 0.125 0.000 0.748 3 L CB -0.260 41.853 42.059 0.090 0.000 0.891 3 L HN 0.289 nan 8.230 nan 0.000 0.431 4 E N -0.161 120.060 120.200 0.036 0.000 2.058 4 E HA -0.295 4.054 4.350 -0.000 0.000 0.194 4 E C 1.976 178.580 176.600 0.006 0.000 0.997 4 E CA 1.759 58.174 56.400 0.025 0.000 0.801 4 E CB -0.007 29.700 29.700 0.011 0.000 0.746 4 E HN 0.488 nan 8.360 nan 0.000 0.450 5 E N -0.418 119.749 120.200 -0.056 0.000 2.049 5 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 5 E C 2.108 178.644 176.600 -0.106 0.000 1.007 5 E CA 1.373 57.699 56.400 -0.122 0.000 0.809 5 E CB -0.059 29.507 29.700 -0.223 0.000 0.749 5 E HN 0.380 nan 8.360 nan 0.000 0.450 6 H N 0.068 119.168 119.070 0.050 0.000 2.353 6 H HA -0.080 4.475 4.556 -0.000 0.000 0.300 6 H C 2.344 177.717 175.328 0.076 0.000 1.090 6 H CA 0.990 57.075 56.048 0.062 0.000 1.327 6 H CB -0.265 29.531 29.762 0.056 0.000 1.383 6 H HN 0.184 nan 8.280 nan 0.000 0.508 7 L N 0.453 121.783 121.223 0.179 0.000 2.017 7 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 7 L C 2.586 179.535 176.870 0.133 0.000 1.073 7 L CA 1.297 56.227 54.840 0.149 0.000 0.745 7 L CB -0.405 41.723 42.059 0.114 0.000 0.894 7 L HN 0.260 nan 8.230 nan 0.000 0.432 8 E N 0.016 120.268 120.200 0.088 0.000 2.110 8 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 8 E C 2.142 178.798 176.600 0.094 0.000 0.988 8 E CA 0.989 57.429 56.400 0.066 0.000 0.804 8 E CB -0.156 29.564 29.700 0.034 0.000 0.745 8 E HN 0.523 nan 8.360 nan 0.000 0.458 9 G N 1.415 110.281 108.800 0.110 0.000 2.491 9 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 9 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 9 G C 1.552 176.560 174.900 0.181 0.000 1.180 9 G CA 1.136 46.320 45.100 0.139 0.000 0.774 9 G HN 0.218 nan 8.290 nan 0.000 0.562 10 I N 0.385 121.085 120.570 0.216 0.000 2.163 10 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 10 I C 2.820 179.132 176.117 0.324 0.000 1.085 10 I CA 0.753 62.226 61.300 0.288 0.000 1.347 10 I CB -0.439 37.739 38.000 0.296 0.000 1.044 10 I HN 0.049 nan 8.210 nan 0.000 0.408 11 V N 0.927 120.984 119.914 0.237 0.000 2.332 11 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 11 V C 2.310 178.435 176.094 0.052 0.000 1.055 11 V CA 2.000 64.339 62.300 0.066 0.000 1.038 11 V CB -0.903 30.830 31.823 -0.150 0.000 0.651 11 V HN 0.477 nan 8.190 nan 0.000 0.450 12 N N 0.227 119.002 118.700 0.125 0.000 2.069 12 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 12 N C 1.704 177.315 175.510 0.168 0.000 1.031 12 N CA 1.720 54.864 53.050 0.156 0.000 0.852 12 N CB -0.267 38.292 38.487 0.120 0.000 1.018 12 N HN 0.465 nan 8.380 nan 0.000 0.423 13 I N -0.127 120.559 120.570 0.194 0.000 2.493 13 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 13 I C 1.985 178.245 176.117 0.239 0.000 1.160 13 I CA 0.435 61.870 61.300 0.225 0.000 1.445 13 I CB -0.194 37.967 38.000 0.269 0.000 1.086 13 I HN 0.053 nan 8.210 nan 0.000 0.433 14 F N 1.169 121.105 119.950 -0.022 0.000 2.113 14 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 14 F C 2.653 178.395 175.800 -0.098 0.000 1.103 14 F CA 1.816 59.666 58.000 -0.250 0.000 1.248 14 F CB -0.386 38.383 39.000 -0.386 0.000 0.999 14 F HN 0.100 nan 8.300 nan 0.000 0.475 15 H N 0.457 119.637 119.070 0.184 0.000 2.387 15 H HA -0.194 4.362 4.556 -0.000 0.000 0.299 15 H C 2.214 177.463 175.328 -0.130 0.000 1.090 15 H CA 1.710 57.763 56.048 0.008 0.000 1.332 15 H CB -0.957 28.849 29.762 0.073 0.000 1.386 15 H HN 0.531 nan 8.280 nan 0.000 0.516 16 Q N 0.082 119.888 119.800 0.011 0.000 2.297 16 Q HA -0.186 4.154 4.340 -0.000 0.000 0.208 16 Q C 1.026 176.801 176.000 -0.376 0.000 0.981 16 Q CA 1.490 57.181 55.803 -0.186 0.000 0.876 16 Q CB -0.063 28.548 28.738 -0.212 0.000 0.921 16 Q HN 0.487 nan 8.270 nan 0.000 0.446 17 Y N -0.201 119.999 120.300 -0.166 0.000 2.522 17 Y HA 0.075 4.625 4.550 -0.000 0.000 0.277 17 Y C 2.770 178.525 175.900 -0.241 0.000 1.104 17 Y CA 0.716 58.703 58.100 -0.189 0.000 1.260 17 Y CB 0.290 38.639 38.460 -0.185 0.000 1.151 17 Y HN 0.317 nan 8.280 nan 0.000 0.539 18 S N 0.029 115.585 115.700 -0.240 0.000 2.447 18 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 18 S C 1.732 176.290 174.600 -0.070 0.000 1.006 18 S CA 1.059 59.115 58.200 -0.240 0.000 0.957 18 S CB -1.000 61.932 63.200 -0.446 0.000 0.773 18 S HN 0.275 nan 8.310 nan 0.000 0.507 19 V N -1.390 118.440 119.914 -0.140 0.000 3.649 19 V HA 0.352 4.471 4.120 -0.000 0.000 0.275 19 V C 2.127 178.082 176.094 -0.232 0.000 1.281 19 V CA 0.149 62.278 62.300 -0.285 0.000 1.143 19 V CB -0.880 30.594 31.823 -0.582 0.000 0.892 19 V HN 0.286 nan 8.190 nan 0.000 0.441 20 R N 0.863 121.293 120.500 -0.118 0.000 2.075 20 R HA 0.137 4.477 4.340 -0.000 0.000 0.232 20 R C 0.468 176.770 176.300 0.003 0.000 1.126 20 R CA 1.065 57.119 56.100 -0.076 0.000 0.963 20 R CB 0.054 30.323 30.300 -0.052 0.000 0.858 20 R HN 0.438 nan 8.270 nan 0.000 0.435 21 K N -0.882 119.547 120.400 0.049 0.000 2.512 21 K HA 0.327 4.646 4.320 -0.000 0.000 0.263 21 K C 0.006 176.677 176.600 0.117 0.000 0.966 21 K CA 0.066 56.399 56.287 0.077 0.000 0.851 21 K CB 2.268 34.788 32.500 0.033 0.000 1.395 21 K HN 0.239 nan 8.250 nan 0.000 0.440 22 G N 1.058 109.916 108.800 0.097 0.000 2.581 22 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.291 22 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.291 22 G C -0.314 174.684 174.900 0.163 0.000 1.277 22 G CA 0.038 45.163 45.100 0.041 0.000 0.959 22 G HN 0.806 nan 8.290 nan 0.000 0.554 23 H N -0.264 118.866 119.070 0.100 0.000 3.115 23 H HA 0.087 4.643 4.556 -0.001 0.000 0.324 23 H C 1.055 176.544 175.328 0.269 0.000 1.007 23 H CA 0.038 56.152 56.048 0.111 0.000 1.385 23 H CB 0.270 30.091 29.762 0.098 0.000 1.351 23 H HN 0.323 nan 8.280 nan 0.000 0.592 24 F N 1.531 121.574 119.950 0.155 0.000 2.293 24 F HA -0.133 4.393 4.527 -0.001 0.000 0.300 24 F C 2.021 177.890 175.800 0.114 0.000 1.086 24 F CA 1.126 59.176 58.000 0.082 0.000 1.375 24 F CB -0.269 38.751 39.000 0.033 0.000 1.045 24 F HN 0.667 nan 8.300 nan 0.000 0.516 25 D N -1.077 119.547 120.400 0.372 0.000 2.368 25 D HA 0.052 4.692 4.640 -0.000 0.000 0.218 25 D C 0.308 176.879 176.300 0.452 0.000 1.112 25 D CA 0.359 54.599 54.000 0.400 0.000 0.834 25 D CB -0.561 40.428 40.800 0.315 0.000 0.953 25 D HN 0.278 nan 8.370 nan 0.000 0.505 26 T N -2.747 112.006 114.554 0.333 0.000 2.864 26 T HA 0.587 4.937 4.350 -0.000 0.000 0.299 26 T C -0.690 174.088 174.700 0.130 0.000 1.166 26 T CA -1.007 61.281 62.100 0.314 0.000 1.007 26 T CB 1.678 70.738 68.868 0.319 0.000 1.219 26 T HN 0.006 nan 8.240 nan 0.000 0.506 27 L N 2.808 124.095 121.223 0.107 0.000 2.282 27 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 27 L C 0.866 177.828 176.870 0.153 0.000 1.033 27 L CA -0.791 54.072 54.840 0.039 0.000 0.807 27 L CB 1.772 43.849 42.059 0.029 0.000 1.209 27 L HN 1.033 nan 8.230 nan 0.000 0.423 28 S N 2.182 117.944 115.700 0.102 0.000 2.669 28 S HA 0.268 4.738 4.470 -0.000 0.000 0.270 28 S C 0.888 175.512 174.600 0.040 0.000 1.225 28 S CA -0.755 57.503 58.200 0.096 0.000 0.991 28 S CB 1.783 64.995 63.200 0.019 0.000 0.987 28 S HN 0.630 nan 8.310 nan 0.000 0.552 29 K N 0.663 120.949 120.400 -0.190 0.000 2.044 29 K HA -0.122 4.198 4.320 -0.000 0.000 0.210 29 K C 2.160 178.633 176.600 -0.212 0.000 1.049 29 K CA 1.617 57.590 56.287 -0.523 0.000 0.927 29 K CB -1.171 30.800 32.500 -0.881 0.000 0.713 29 K HN 0.839 nan 8.250 nan 0.000 0.443 30 G N 0.810 109.529 108.800 -0.135 0.000 2.421 30 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 30 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 30 G C 1.205 176.089 174.900 -0.027 0.000 1.171 30 G CA 0.850 45.907 45.100 -0.071 0.000 0.775 30 G HN 0.399 nan 8.290 nan 0.000 0.543 31 E N -0.472 119.726 120.200 -0.003 0.000 2.085 31 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 31 E C 2.377 178.970 176.600 -0.011 0.000 0.994 31 E CA 0.786 57.205 56.400 0.031 0.000 0.801 31 E CB -0.157 29.559 29.700 0.027 0.000 0.743 31 E HN 0.339 nan 8.360 nan 0.000 0.453 32 L N 1.572 122.797 121.223 0.003 0.000 2.056 32 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 32 L C 2.222 179.071 176.870 -0.035 0.000 1.078 32 L CA 1.840 56.690 54.840 0.015 0.000 0.749 32 L CB -0.316 41.843 42.059 0.167 0.000 0.901 32 L HN -0.088 nan 8.230 nan 0.000 0.433 33 K N -0.890 119.489 120.400 -0.034 0.000 2.063 33 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 33 K C 2.063 178.628 176.600 -0.058 0.000 1.048 33 K CA 1.952 58.215 56.287 -0.039 0.000 0.928 33 K CB -0.237 32.237 32.500 -0.044 0.000 0.713 33 K HN 0.504 nan 8.250 nan 0.000 0.442 34 Q N 0.529 120.295 119.800 -0.057 0.000 2.050 34 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 34 Q C 2.304 178.122 176.000 -0.302 0.000 0.980 34 Q CA 1.812 57.588 55.803 -0.045 0.000 0.840 34 Q CB -0.196 28.627 28.738 0.141 0.000 0.898 34 Q HN 0.451 nan 8.270 nan 0.000 0.424 35 L N 0.430 121.271 121.223 -0.638 0.000 2.017 35 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 35 L C 2.082 178.761 176.870 -0.318 0.000 1.073 35 L CA 1.144 55.417 54.840 -0.944 0.000 0.745 35 L CB -0.157 41.391 42.059 -0.852 0.000 0.894 35 L HN 0.217 nan 8.230 nan 0.000 0.432 36 L N -0.322 120.811 121.223 -0.150 0.000 1.989 36 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 36 L C 2.741 179.585 176.870 -0.042 0.000 1.071 36 L CA 2.141 56.950 54.840 -0.053 0.000 0.749 36 L CB -1.267 40.785 42.059 -0.012 0.000 0.890 36 L HN 0.470 nan 8.230 nan 0.000 0.431 37 T N -2.885 111.644 114.554 -0.042 0.000 2.867 37 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 37 T C 1.850 176.550 174.700 -0.000 0.000 1.057 37 T CA 1.268 63.360 62.100 -0.013 0.000 1.136 37 T CB -0.094 68.770 68.868 -0.006 0.000 0.874 37 T HN 0.228 nan 8.240 nan 0.000 0.466 38 K N 0.296 120.693 120.400 -0.004 0.000 2.202 38 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 38 K C 2.192 178.820 176.600 0.047 0.000 1.051 38 K CA 0.448 56.760 56.287 0.042 0.000 0.977 38 K CB 0.357 32.924 32.500 0.111 0.000 0.792 38 K HN 0.206 nan 8.250 nan 0.000 0.469 39 E N 0.068 120.280 120.200 0.019 0.000 2.400 39 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 39 E C 0.454 177.080 176.600 0.043 0.000 1.012 39 E CA 0.421 56.854 56.400 0.056 0.000 0.875 39 E CB 0.578 30.330 29.700 0.088 0.000 0.859 39 E HN 0.122 nan 8.360 nan 0.000 0.498 40 L N 0.222 121.458 121.223 0.023 0.000 3.110 40 L HA 0.319 4.659 4.340 -0.000 0.000 0.266 40 L C 1.319 178.202 176.870 0.022 0.000 1.257 40 L CA -0.205 54.651 54.840 0.027 0.000 1.038 40 L CB 0.072 42.145 42.059 0.022 0.000 1.395 40 L HN -0.084 nan 8.230 nan 0.000 0.566 41 A N -0.493 122.338 122.820 0.018 0.000 2.168 41 A HA -0.013 4.306 4.320 -0.000 0.000 0.215 41 A C 1.361 178.951 177.584 0.011 0.000 1.152 41 A CA 0.980 53.025 52.037 0.014 0.000 0.716 41 A CB -0.295 18.713 19.000 0.012 0.000 0.794 41 A HN 0.515 nan 8.150 nan 0.000 0.465 42 N N -0.891 117.812 118.700 0.005 0.000 2.328 42 N HA 0.079 4.818 4.740 -0.000 0.000 0.247 42 N C 0.097 175.604 175.510 -0.006 0.000 1.165 42 N CA 0.469 53.508 53.050 -0.017 0.000 0.873 42 N CB 0.926 39.381 38.487 -0.053 0.000 1.125 42 N HN 0.322 nan 8.380 nan 0.000 0.513 43 T N -0.208 114.376 114.554 0.050 0.000 3.176 43 T HA 0.342 4.692 4.350 -0.000 0.000 0.259 43 T C 0.687 175.456 174.700 0.116 0.000 0.978 43 T CA 0.205 62.382 62.100 0.129 0.000 1.050 43 T CB 1.128 70.064 68.868 0.113 0.000 1.136 43 T HN -0.008 nan 8.240 nan 0.000 0.465 44 I N 3.024 123.630 120.570 0.061 0.000 2.336 44 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 44 I C 0.097 176.234 176.117 0.034 0.000 0.991 44 I CA -0.944 60.379 61.300 0.038 0.000 1.227 44 I CB 1.598 39.607 38.000 0.016 0.000 1.366 44 I HN 0.105 nan 8.210 nan 0.000 0.466 45 K N 6.707 127.126 120.400 0.032 0.000 2.448 45 K HA 0.040 4.359 4.320 -0.000 0.000 0.278 45 K C 0.347 176.958 176.600 0.017 0.000 1.009 45 K CA 0.344 56.648 56.287 0.028 0.000 0.995 45 K CB 0.153 32.669 32.500 0.027 0.000 0.917 45 K HN 0.798 nan 8.250 nan 0.000 0.481 46 N N 1.788 120.498 118.700 0.016 0.000 2.713 46 N HA -0.237 4.503 4.740 -0.000 0.000 0.251 46 N C 0.534 176.050 175.510 0.010 0.000 1.117 46 N CA 0.429 53.486 53.050 0.012 0.000 0.770 46 N CB -0.911 37.582 38.487 0.010 0.000 1.137 46 N HN 0.601 nan 8.380 nan 0.000 0.566 47 I N 1.216 121.793 120.570 0.012 0.000 2.761 47 I HA -0.207 3.963 4.170 -0.000 0.000 0.266 47 I C 1.432 177.553 176.117 0.007 0.000 1.239 47 I CA 1.667 62.973 61.300 0.010 0.000 1.451 47 I CB -0.038 37.969 38.000 0.011 0.000 1.096 47 I HN 0.136 nan 8.210 nan 0.000 0.465 48 K N 0.088 120.492 120.400 0.007 0.000 2.417 48 K HA 0.095 4.415 4.320 -0.000 0.000 0.196 48 K C -0.165 176.437 176.600 0.003 0.000 1.023 48 K CA -0.082 56.208 56.287 0.004 0.000 1.122 48 K CB -0.003 32.500 32.500 0.005 0.000 0.850 48 K HN 0.230 nan 8.250 nan 0.000 0.521 49 D N 1.553 121.955 120.400 0.004 0.000 2.264 49 D HA 0.044 4.683 4.640 -0.000 0.000 0.250 49 D C 0.846 177.147 176.300 0.002 0.000 1.113 49 D CA -0.111 53.891 54.000 0.003 0.000 0.871 49 D CB 1.754 42.557 40.800 0.005 0.000 1.167 49 D HN -0.156 nan 8.370 nan 0.000 0.447 50 K N 2.327 122.726 120.400 -0.001 0.000 2.052 50 K HA -0.305 4.015 4.320 -0.000 0.000 0.215 50 K C 1.669 178.270 176.600 0.002 0.000 1.053 50 K CA 2.009 58.294 56.287 -0.004 0.000 0.934 50 K CB -0.079 32.418 32.500 -0.006 0.000 0.717 50 K HN 0.456 nan 8.250 nan 0.000 0.450 51 A N -0.118 122.705 122.820 0.005 0.000 1.978 51 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 51 A C 2.197 179.791 177.584 0.016 0.000 1.170 51 A CA 1.831 53.874 52.037 0.010 0.000 0.636 51 A CB -0.386 18.619 19.000 0.008 0.000 0.810 51 A HN 0.203 nan 8.150 nan 0.000 0.448 52 V N -0.439 119.484 119.914 0.014 0.000 2.535 52 V HA -0.116 4.003 4.120 -0.000 0.000 0.246 52 V C 2.308 178.419 176.094 0.028 0.000 1.045 52 V CA 1.347 63.658 62.300 0.017 0.000 1.058 52 V CB -0.487 31.343 31.823 0.011 0.000 0.689 52 V HN 0.547 nan 8.190 nan 0.000 0.461 53 I N 0.911 121.496 120.570 0.025 0.000 2.226 53 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 53 I C 2.443 178.601 176.117 0.069 0.000 1.100 53 I CA 2.029 63.351 61.300 0.036 0.000 1.374 53 I CB -0.324 37.682 38.000 0.011 0.000 1.057 53 I HN 0.401 nan 8.210 nan 0.000 0.413 54 D N 0.923 121.355 120.400 0.054 0.000 2.144 54 D HA -0.266 4.373 4.640 -0.000 0.000 0.200 54 D C 1.997 178.375 176.300 0.129 0.000 0.978 54 D CA 1.434 55.490 54.000 0.092 0.000 0.833 54 D CB -0.061 40.767 40.800 0.046 0.000 0.961 54 D HN 0.474 nan 8.370 nan 0.000 0.470 55 E N -0.142 120.104 120.200 0.077 0.000 2.150 55 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 55 E C 2.326 178.962 176.600 0.059 0.000 0.985 55 E CA 0.653 57.088 56.400 0.059 0.000 0.814 55 E CB -0.158 29.560 29.700 0.030 0.000 0.752 55 E HN 0.376 nan 8.360 nan 0.000 0.466 56 I N 0.204 120.817 120.570 0.071 0.000 2.286 56 I HA -0.159 4.010 4.170 -0.000 0.000 0.245 56 I C 2.203 178.380 176.117 0.100 0.000 1.104 56 I CA 0.645 61.980 61.300 0.059 0.000 1.397 56 I CB -0.242 37.789 38.000 0.051 0.000 1.072 56 I HN 0.184 nan 8.210 nan 0.000 0.417 57 F N 1.804 121.760 119.950 0.009 0.000 2.102 57 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 57 F C 2.659 178.470 175.800 0.018 0.000 1.105 57 F CA 1.626 59.638 58.000 0.021 0.000 1.239 57 F CB -0.246 38.766 39.000 0.020 0.000 0.991 57 F HN 0.017 nan 8.300 nan 0.000 0.474 58 Q N 0.498 120.377 119.800 0.131 0.000 2.135 58 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 58 Q C 2.507 178.444 176.000 -0.106 0.000 0.981 58 Q CA 1.509 57.309 55.803 -0.005 0.000 0.856 58 Q CB -1.423 27.361 28.738 0.076 0.000 0.902 58 Q HN 0.600 nan 8.270 nan 0.000 0.425 59 G N 0.391 109.150 108.800 -0.069 0.000 2.394 59 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.215 59 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.215 59 G C 1.553 176.384 174.900 -0.114 0.000 1.165 59 G CA 0.216 45.271 45.100 -0.074 0.000 0.784 59 G HN 0.260 nan 8.290 nan 0.000 0.535 60 L N 0.348 121.485 121.223 -0.144 0.000 2.141 60 L HA 0.029 4.369 4.340 -0.000 0.000 0.209 60 L C 1.190 177.943 176.870 -0.194 0.000 1.094 60 L CA 0.576 55.329 54.840 -0.145 0.000 0.763 60 L CB -0.125 41.868 42.059 -0.109 0.000 0.908 60 L HN 0.135 nan 8.230 nan 0.000 0.437 61 D N 0.438 120.635 120.400 -0.338 0.000 2.688 61 D HA 0.140 4.779 4.640 -0.000 0.000 0.228 61 D C 1.327 177.525 176.300 -0.169 0.000 1.116 61 D CA 0.281 54.092 54.000 -0.316 0.000 1.023 61 D CB 0.765 41.218 40.800 -0.577 0.000 1.100 61 D HN 0.157 nan 8.370 nan 0.000 0.487 62 A N 3.056 125.810 122.820 -0.111 0.000 2.042 62 A HA -0.256 4.063 4.320 -0.000 0.000 0.222 62 A C 1.741 179.296 177.584 -0.047 0.000 1.167 62 A CA 1.628 53.623 52.037 -0.069 0.000 0.649 62 A CB -0.373 18.595 19.000 -0.054 0.000 0.809 62 A HN 0.609 nan 8.150 nan 0.000 0.457 63 N N -1.835 116.842 118.700 -0.039 0.000 2.204 63 N HA 0.037 4.777 4.740 -0.000 0.000 0.219 63 N C -0.118 175.388 175.510 -0.006 0.000 1.151 63 N CA 0.425 53.467 53.050 -0.014 0.000 0.867 63 N CB 0.055 38.543 38.487 0.002 0.000 1.043 63 N HN 0.298 nan 8.380 nan 0.000 0.516 64 Q N 0.431 120.217 119.800 -0.023 0.000 2.481 64 Q HA -0.169 4.171 4.340 -0.000 0.000 0.272 64 Q C -0.512 175.506 176.000 0.030 0.000 1.157 64 Q CA 1.469 57.271 55.803 -0.001 0.000 0.935 64 Q CB -2.118 26.625 28.738 0.008 0.000 1.338 64 Q HN 0.840 nan 8.270 nan 0.000 0.494 65 D N -0.417 120.004 120.400 0.035 0.000 2.342 65 D HA 0.051 4.691 4.640 -0.000 0.000 0.221 65 D C 0.176 176.536 176.300 0.101 0.000 1.101 65 D CA 0.031 54.071 54.000 0.065 0.000 0.837 65 D CB 0.349 41.191 40.800 0.070 0.000 0.938 65 D HN 0.191 nan 8.370 nan 0.000 0.508 66 E N -0.387 119.893 120.200 0.132 0.000 2.791 66 E HA -0.172 4.178 4.350 -0.000 0.000 0.271 66 E C -0.572 176.232 176.600 0.340 0.000 1.044 66 E CA 0.728 57.302 56.400 0.291 0.000 0.814 66 E CB -1.403 28.423 29.700 0.211 0.000 1.400 66 E HN 0.573 nan 8.360 nan 0.000 0.423 67 Q N -0.847 119.082 119.800 0.216 0.000 2.418 67 Q HA 0.509 4.848 4.340 -0.000 0.000 0.282 67 Q C -0.434 175.649 176.000 0.139 0.000 1.044 67 Q CA -0.676 55.262 55.803 0.226 0.000 0.813 67 Q CB 2.652 31.503 28.738 0.188 0.000 1.428 67 Q HN -0.014 nan 8.270 nan 0.000 0.402 68 V N 2.829 122.862 119.914 0.198 0.000 2.347 68 V HA 0.191 4.311 4.120 -0.000 0.000 0.280 68 V C -0.266 176.006 176.094 0.297 0.000 1.021 68 V CA -0.659 61.746 62.300 0.176 0.000 0.847 68 V CB 1.277 33.230 31.823 0.217 0.000 0.990 68 V HN 0.743 nan 8.190 nan 0.000 0.444 69 D N 2.856 123.400 120.400 0.239 0.000 2.387 69 D HA 0.148 4.787 4.640 -0.000 0.000 0.251 69 D C 0.973 177.394 176.300 0.202 0.000 1.141 69 D CA -0.746 53.427 54.000 0.287 0.000 0.987 69 D CB 0.760 41.676 40.800 0.194 0.000 1.116 69 D HN 0.243 nan 8.370 nan 0.000 0.491 70 F N 0.116 120.003 119.950 -0.106 0.000 2.120 70 F HA -0.246 4.281 4.527 -0.000 0.000 0.300 70 F C 2.200 177.922 175.800 -0.131 0.000 1.095 70 F CA 1.744 59.473 58.000 -0.452 0.000 1.249 70 F CB -0.103 38.519 39.000 -0.630 0.000 0.995 70 F HN 0.189 nan 8.300 nan 0.000 0.480 71 Q N 0.621 120.407 119.800 -0.023 0.000 2.096 71 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 71 Q C 2.205 178.137 176.000 -0.113 0.000 0.982 71 Q CA 2.089 57.851 55.803 -0.069 0.000 0.850 71 Q CB -0.612 28.130 28.738 0.006 0.000 0.901 71 Q HN 0.583 nan 8.270 nan 0.000 0.422 72 E N -0.667 119.507 120.200 -0.044 0.000 2.106 72 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 72 E C 1.730 178.300 176.600 -0.050 0.000 0.984 72 E CA 0.636 57.013 56.400 -0.038 0.000 0.806 72 E CB -0.258 29.446 29.700 0.007 0.000 0.750 72 E HN 0.293 nan 8.360 nan 0.000 0.458 73 F N 1.629 121.444 119.950 -0.225 0.000 2.216 73 F HA -0.159 4.368 4.527 0.001 0.000 0.300 73 F C 1.934 177.530 175.800 -0.340 0.000 1.085 73 F CA 0.942 58.805 58.000 -0.230 0.000 1.326 73 F CB 0.027 38.898 39.000 -0.217 0.000 1.027 73 F HN -0.080 nan 8.300 nan 0.000 0.497 74 I N -0.248 120.046 120.570 -0.460 0.000 2.236 74 I HA -0.394 3.776 4.170 -0.000 0.000 0.249 74 I C 2.253 178.158 176.117 -0.353 0.000 1.102 74 I CA 1.588 62.618 61.300 -0.449 0.000 1.365 74 I CB -0.831 36.967 38.000 -0.338 0.000 1.051 74 I HN 0.116 nan 8.210 nan 0.000 0.420 75 S N 0.748 116.283 115.700 -0.275 0.000 2.419 75 S HA -0.143 4.327 4.470 -0.000 0.000 0.233 75 S C 1.859 176.304 174.600 -0.259 0.000 1.016 75 S CA 0.914 58.985 58.200 -0.215 0.000 0.974 75 S CB -0.305 62.803 63.200 -0.154 0.000 0.786 75 S HN 0.320 nan 8.310 nan 0.000 0.492 76 L N 1.819 122.810 121.223 -0.387 0.000 2.093 76 L HA 0.051 4.390 4.340 -0.000 0.000 0.208 76 L C 2.146 178.781 176.870 -0.391 0.000 1.085 76 L CA 1.402 56.001 54.840 -0.402 0.000 0.755 76 L CB -0.705 41.023 42.059 -0.551 0.000 0.904 76 L HN 0.119 nan 8.230 nan 0.000 0.435 77 V N 0.009 119.631 119.914 -0.487 0.000 2.407 77 V HA -0.266 3.853 4.120 -0.000 0.000 0.248 77 V C 2.784 178.762 176.094 -0.194 0.000 1.055 77 V CA 1.507 63.621 62.300 -0.310 0.000 1.049 77 V CB -1.247 30.419 31.823 -0.262 0.000 0.662 77 V HN 0.587 nan 8.190 nan 0.000 0.455 78 A N -0.112 122.594 122.820 -0.191 0.000 1.902 78 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 78 A C 2.168 179.681 177.584 -0.119 0.000 1.181 78 A CA 1.913 53.870 52.037 -0.134 0.000 0.623 78 A CB -0.514 18.412 19.000 -0.124 0.000 0.818 78 A HN 0.501 nan 8.150 nan 0.000 0.443 79 I N -0.283 120.209 120.570 -0.131 0.000 2.179 79 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 79 I C 2.995 179.056 176.117 -0.093 0.000 1.088 79 I CA 1.089 62.322 61.300 -0.110 0.000 1.357 79 I CB -0.336 37.600 38.000 -0.108 0.000 1.051 79 I HN 0.351 nan 8.210 nan 0.000 0.409 80 A N 0.843 123.608 122.820 -0.092 0.000 1.865 80 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 80 A C 2.330 179.896 177.584 -0.030 0.000 1.191 80 A CA 1.576 53.582 52.037 -0.050 0.000 0.623 80 A CB -1.068 17.900 19.000 -0.053 0.000 0.826 80 A HN 0.375 nan 8.150 nan 0.000 0.444 81 L N -1.027 120.170 121.223 -0.044 0.000 2.043 81 L HA -0.287 4.052 4.340 -0.000 0.000 0.212 81 L C 2.678 179.537 176.870 -0.018 0.000 1.075 81 L CA 2.111 56.940 54.840 -0.019 0.000 0.752 81 L CB -0.444 41.593 42.059 -0.036 0.000 0.891 81 L HN 0.398 nan 8.230 nan 0.000 0.432 82 K N -0.405 119.962 120.400 -0.054 0.000 2.044 82 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 82 K C 2.132 178.684 176.600 -0.079 0.000 1.049 82 K CA 1.761 58.009 56.287 -0.065 0.000 0.927 82 K CB -0.307 32.123 32.500 -0.117 0.000 0.713 82 K HN 0.354 nan 8.250 nan 0.000 0.443 83 A N 0.849 123.598 122.820 -0.117 0.000 1.877 83 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 83 A C 2.333 179.625 177.584 -0.486 0.000 1.186 83 A CA 1.923 53.838 52.037 -0.203 0.000 0.620 83 A CB -1.009 17.940 19.000 -0.085 0.000 0.822 83 A HN 0.368 nan 8.150 nan 0.000 0.443 84 A N -0.732 122.007 122.820 -0.134 0.000 1.873 84 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 84 A C 2.157 179.788 177.584 0.079 0.000 1.193 84 A CA 2.006 54.125 52.037 0.137 0.000 0.629 84 A CB -1.159 17.958 19.000 0.196 0.000 0.826 84 A HN 0.807 nan 8.150 nan 0.000 0.447 85 H N -2.536 116.516 119.070 -0.030 0.000 2.518 85 H HA -0.171 4.384 4.556 -0.001 0.000 0.289 85 H C 1.797 177.123 175.328 -0.003 0.000 1.051 85 H CA 1.780 57.832 56.048 0.006 0.000 1.280 85 H CB -0.214 29.554 29.762 0.010 0.000 1.380 85 H HN 0.596 nan 8.280 nan 0.000 0.566 86 Y N 1.629 121.718 120.300 -0.350 0.000 2.200 86 Y HA -0.145 4.403 4.550 -0.002 0.000 0.290 86 Y C 1.306 177.050 175.900 -0.260 0.000 1.137 86 Y CA 1.130 59.012 58.100 -0.364 0.000 1.163 86 Y CB -0.324 37.966 38.460 -0.283 0.000 0.988 86 Y HN 0.292 nan 8.280 nan 0.000 0.518 87 H N 0.000 119.044 119.070 -0.043 0.000 2.539 87 H HA 0.000 4.556 4.556 0.001 0.000 0.296 87 H CA 0.000 56.002 56.048 -0.076 0.000 1.023 87 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 87 H HN 0.000 nan 8.280 nan 0.000 0.496