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 1l9a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIWPSYIDK KKSRREGRKV PEELAIEKPS LKDIEKALKK LGLEPKIYRD DATA SEQUENCE KRYPRQHWEI AGRVEVDYKG NKLCLLKEIA KIIKGKN 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 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.654 32.600 0.090 0.000 1.302 2 I N 5.542 126.085 120.570 -0.045 0.000 2.354 2 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 2 I C -0.798 175.253 176.117 -0.111 0.000 0.989 2 I CA -0.648 60.545 61.300 -0.180 0.000 1.188 2 I CB 1.612 39.453 38.000 -0.264 0.000 1.342 2 I HN 0.614 nan 8.210 nan 0.000 0.457 3 I N 5.752 126.193 120.570 -0.215 0.000 2.371 3 I HA 0.197 4.367 4.170 -0.000 0.000 0.282 3 I C -0.816 175.070 176.117 -0.385 0.000 1.031 3 I CA -0.393 60.830 61.300 -0.129 0.000 1.180 3 I CB 0.575 38.543 38.000 -0.054 0.000 1.336 3 I HN 0.487 nan 8.210 nan 0.000 0.467 4 W N 8.040 128.924 121.300 -0.693 0.000 2.304 4 W HA 0.242 4.902 4.660 0.000 0.000 0.313 4 W C -1.488 174.606 176.519 -0.709 0.000 1.323 4 W CA -1.331 55.496 57.345 -0.862 0.000 1.223 4 W CB 0.466 29.053 29.460 -1.454 0.000 1.237 4 W HN 0.363 nan 8.180 nan 0.000 0.535 5 P HA -0.239 nan 4.420 nan 0.000 0.217 5 P C 1.627 178.856 177.300 -0.119 0.000 1.148 5 P CA 1.819 64.858 63.100 -0.101 0.000 0.828 5 P CB 0.188 31.861 31.700 -0.045 0.000 0.783 6 S N -1.802 113.758 115.700 -0.233 0.000 2.420 6 S HA -0.207 4.263 4.470 -0.000 0.000 0.237 6 S C 1.542 176.122 174.600 -0.033 0.000 1.023 6 S CA 1.037 59.119 58.200 -0.197 0.000 0.991 6 S CB -1.068 61.885 63.200 -0.412 0.000 0.792 6 S HN 0.143 nan 8.310 nan 0.000 0.488 7 Y N 1.187 121.405 120.300 -0.137 0.000 2.384 7 Y HA -0.052 4.498 4.550 0.000 0.000 0.289 7 Y C 1.837 177.716 175.900 -0.035 0.000 1.152 7 Y CA 0.249 58.308 58.100 -0.069 0.000 1.258 7 Y CB -0.700 37.738 38.460 -0.036 0.000 0.979 7 Y HN 0.473 nan 8.280 nan 0.000 0.549 8 I N -3.893 116.747 120.570 0.117 0.000 4.050 8 I HA 0.302 4.472 4.170 -0.000 0.000 0.327 8 I C -0.189 175.951 176.117 0.038 0.000 1.473 8 I CA -0.354 60.984 61.300 0.065 0.000 1.124 8 I CB 0.366 38.396 38.000 0.049 0.000 1.129 8 I HN -0.294 nan 8.210 nan 0.000 0.428 9 D N 3.086 123.506 120.400 0.034 0.000 2.343 9 D HA 0.050 4.690 4.640 -0.000 0.000 0.255 9 D C 1.002 177.321 176.300 0.033 0.000 1.187 9 D CA 0.185 54.201 54.000 0.027 0.000 0.875 9 D CB 1.661 42.474 40.800 0.021 0.000 1.136 9 D HN 0.275 nan 8.370 nan 0.000 0.469 10 K N 3.121 123.537 120.400 0.028 0.000 2.217 10 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 10 K C 1.164 177.783 176.600 0.031 0.000 1.051 10 K CA 0.614 56.917 56.287 0.027 0.000 0.952 10 K CB 0.309 32.822 32.500 0.021 0.000 0.736 10 K HN 0.128 nan 8.250 nan 0.000 0.453 11 K N 1.116 121.537 120.400 0.034 0.000 2.432 11 K HA 0.031 4.351 4.320 -0.000 0.000 0.196 11 K C 0.107 176.737 176.600 0.049 0.000 1.038 11 K CA 0.631 56.941 56.287 0.039 0.000 0.986 11 K CB 0.260 32.785 32.500 0.041 0.000 0.782 11 K HN 0.138 nan 8.250 nan 0.000 0.485 12 K N 1.429 121.861 120.400 0.052 0.000 2.159 12 K HA 0.138 4.458 4.320 -0.000 0.000 0.266 12 K C 0.429 177.066 176.600 0.061 0.000 0.975 12 K CA -0.216 56.110 56.287 0.065 0.000 0.865 12 K CB 1.860 34.403 32.500 0.071 0.000 1.087 12 K HN -0.038 nan 8.250 nan 0.000 0.446 13 S N 1.584 117.323 115.700 0.065 0.000 2.617 13 S HA 0.028 4.498 4.470 -0.000 0.000 0.255 13 S C 1.327 175.966 174.600 0.065 0.000 1.318 13 S CA 0.024 58.258 58.200 0.058 0.000 0.978 13 S CB 1.009 64.242 63.200 0.055 0.000 0.961 13 S HN 0.693 nan 8.310 nan 0.000 0.582 14 R N 0.627 121.160 120.500 0.054 0.000 2.066 14 R HA 0.071 4.411 4.340 -0.000 0.000 0.232 14 R C 2.669 179.011 176.300 0.071 0.000 1.131 14 R CA 1.741 57.874 56.100 0.055 0.000 0.955 14 R CB -0.509 29.813 30.300 0.037 0.000 0.851 14 R HN 0.806 nan 8.270 nan 0.000 0.432 15 R N 0.578 121.115 120.500 0.062 0.000 2.241 15 R HA -0.111 4.229 4.340 -0.000 0.000 0.224 15 R C 0.525 176.878 176.300 0.087 0.000 1.101 15 R CA 1.628 57.766 56.100 0.063 0.000 0.995 15 R CB 0.040 30.368 30.300 0.046 0.000 0.870 15 R HN 0.369 nan 8.270 nan 0.000 0.463 16 E N -1.541 118.723 120.200 0.108 0.000 2.463 16 E HA 0.132 4.482 4.350 -0.000 0.000 0.193 16 E C 0.732 177.467 176.600 0.225 0.000 1.041 16 E CA 0.325 56.809 56.400 0.139 0.000 0.879 16 E CB 1.102 30.876 29.700 0.124 0.000 0.997 16 E HN 0.604 nan 8.360 nan 0.000 0.478 17 G N 1.530 110.473 108.800 0.239 0.000 3.753 17 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.196 17 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.196 17 G C 0.208 175.225 174.900 0.194 0.000 1.538 17 G CA -0.802 44.458 45.100 0.267 0.000 1.040 17 G HN 0.060 nan 8.290 nan 0.000 0.427 18 R N 1.571 122.146 120.500 0.125 0.000 2.584 18 R HA 0.056 4.396 4.340 -0.000 0.000 0.315 18 R C 0.979 177.313 176.300 0.056 0.000 0.863 18 R CA 1.009 57.164 56.100 0.091 0.000 1.139 18 R CB 0.285 30.622 30.300 0.062 0.000 0.880 18 R HN 0.490 nan 8.270 nan 0.000 0.413 19 K N 1.638 122.054 120.400 0.026 0.000 2.367 19 K HA 0.128 4.448 4.320 -0.000 0.000 0.195 19 K C 0.003 176.581 176.600 -0.036 0.000 1.060 19 K CA 0.187 56.433 56.287 -0.067 0.000 1.022 19 K CB 0.828 33.173 32.500 -0.258 0.000 0.894 19 K HN 0.238 nan 8.250 nan 0.000 0.540 20 V N 3.167 123.081 119.914 0.001 0.000 2.472 20 V HA 0.251 4.371 4.120 -0.000 0.000 0.290 20 V C -2.293 173.806 176.094 0.008 0.000 1.037 20 V CA -2.314 59.988 62.300 0.003 0.000 0.908 20 V CB 1.430 33.262 31.823 0.015 0.000 0.985 20 V HN 0.076 nan 8.190 nan 0.000 0.454 21 P HA 0.014 nan 4.420 nan 0.000 0.270 21 P C 0.766 178.072 177.300 0.010 0.000 1.216 21 P CA 0.178 63.282 63.100 0.006 0.000 0.788 21 P CB 0.578 32.280 31.700 0.003 0.000 0.883 22 E N 0.599 120.806 120.200 0.011 0.000 2.153 22 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 22 E C 1.265 177.871 176.600 0.011 0.000 0.988 22 E CA 1.259 57.667 56.400 0.013 0.000 0.811 22 E CB -0.116 29.591 29.700 0.013 0.000 0.746 22 E HN 0.533 nan 8.360 nan 0.000 0.466 23 E N -0.046 120.159 120.200 0.008 0.000 2.347 23 E HA -0.091 4.259 4.350 -0.000 0.000 0.196 23 E C 1.060 177.664 176.600 0.006 0.000 1.008 23 E CA 0.463 56.867 56.400 0.007 0.000 0.852 23 E CB 0.255 29.958 29.700 0.005 0.000 0.783 23 E HN 0.057 nan 8.360 nan 0.000 0.505 24 L N -0.626 120.601 121.223 0.006 0.000 2.731 24 L HA 0.338 4.678 4.340 -0.000 0.000 0.240 24 L C 0.520 177.395 176.870 0.008 0.000 1.120 24 L CA -0.111 54.732 54.840 0.005 0.000 0.913 24 L CB -0.206 41.855 42.059 0.003 0.000 1.213 24 L HN -0.087 nan 8.230 nan 0.000 0.515 25 A N 0.321 123.149 122.820 0.012 0.000 2.425 25 A HA 0.442 4.762 4.320 -0.000 0.000 0.249 25 A C 0.096 177.688 177.584 0.014 0.000 1.084 25 A CA -0.115 51.932 52.037 0.017 0.000 0.781 25 A CB 0.022 19.035 19.000 0.021 0.000 1.019 25 A HN 0.028 nan 8.150 nan 0.000 0.490 26 I N 1.689 122.268 120.570 0.015 0.000 2.488 26 I HA 0.203 4.373 4.170 -0.000 0.000 0.299 26 I C 1.234 177.359 176.117 0.013 0.000 0.984 26 I CA -0.388 60.918 61.300 0.011 0.000 1.250 26 I CB 0.783 38.788 38.000 0.008 0.000 1.389 26 I HN 0.780 nan 8.210 nan 0.000 0.488 27 E N 4.080 124.287 120.200 0.012 0.000 2.017 27 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 27 E C 0.132 176.741 176.600 0.015 0.000 0.997 27 E CA 1.503 57.911 56.400 0.014 0.000 0.804 27 E CB 0.115 29.822 29.700 0.011 0.000 0.757 27 E HN 0.450 nan 8.360 nan 0.000 0.448 28 K N 1.004 121.411 120.400 0.012 0.000 2.687 28 K HA 0.307 4.627 4.320 -0.000 0.000 0.197 28 K C -2.649 173.955 176.600 0.007 0.000 1.049 28 K CA -1.494 54.800 56.287 0.012 0.000 1.030 28 K CB 1.909 34.417 32.500 0.012 0.000 1.261 28 K HN -0.069 nan 8.250 nan 0.000 0.565 29 P HA -0.018 nan 4.420 nan 0.000 0.268 29 P C -0.594 176.704 177.300 -0.003 0.000 1.204 29 P CA -0.034 63.066 63.100 -0.000 0.000 0.768 29 P CB 0.895 32.594 31.700 -0.002 0.000 0.842 30 S N 1.670 117.367 115.700 -0.005 0.000 2.570 30 S HA 0.375 4.845 4.470 -0.000 0.000 0.286 30 S C 0.893 175.486 174.600 -0.011 0.000 1.099 30 S CA -0.897 57.300 58.200 -0.006 0.000 0.913 30 S CB 0.973 64.171 63.200 -0.003 0.000 1.085 30 S HN 0.214 nan 8.310 nan 0.000 0.480 31 L N 0.472 121.688 121.223 -0.012 0.000 2.187 31 L HA -0.100 4.240 4.340 -0.000 0.000 0.213 31 L C 2.525 179.385 176.870 -0.016 0.000 1.100 31 L CA 1.302 56.133 54.840 -0.016 0.000 0.765 31 L CB -0.580 41.471 42.059 -0.012 0.000 0.904 31 L HN 0.697 nan 8.230 nan 0.000 0.437 32 K N 0.404 120.796 120.400 -0.013 0.000 2.007 32 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 32 K C 1.719 178.310 176.600 -0.014 0.000 1.047 32 K CA 1.305 57.584 56.287 -0.013 0.000 0.937 32 K CB -0.198 32.296 32.500 -0.011 0.000 0.718 32 K HN 0.125 nan 8.250 nan 0.000 0.438 33 D N 0.354 120.747 120.400 -0.012 0.000 2.149 33 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 33 D C 1.863 178.153 176.300 -0.017 0.000 1.001 33 D CA 1.371 55.364 54.000 -0.013 0.000 0.849 33 D CB -0.104 40.690 40.800 -0.010 0.000 0.939 33 D HN 0.292 nan 8.370 nan 0.000 0.449 34 I N 0.541 121.099 120.570 -0.020 0.000 2.333 34 I HA -0.152 4.018 4.170 -0.000 0.000 0.246 34 I C 2.481 178.582 176.117 -0.027 0.000 1.106 34 I CA 0.672 61.957 61.300 -0.025 0.000 1.411 34 I CB -0.187 37.795 38.000 -0.030 0.000 1.082 34 I HN -0.017 nan 8.210 nan 0.000 0.420 35 E N 1.552 121.739 120.200 -0.023 0.000 2.110 35 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 35 E C 2.198 178.786 176.600 -0.020 0.000 0.988 35 E CA 1.297 57.684 56.400 -0.020 0.000 0.804 35 E CB 0.138 29.828 29.700 -0.018 0.000 0.745 35 E HN 0.316 nan 8.360 nan 0.000 0.458 36 K N -0.121 120.268 120.400 -0.019 0.000 2.031 36 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 36 K C 2.120 178.707 176.600 -0.021 0.000 1.049 36 K CA 0.921 57.198 56.287 -0.017 0.000 0.939 36 K CB -0.137 32.354 32.500 -0.015 0.000 0.717 36 K HN 0.117 nan 8.250 nan 0.000 0.438 37 A N 1.400 124.205 122.820 -0.024 0.000 1.908 37 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 37 A C 2.098 179.657 177.584 -0.041 0.000 1.181 37 A CA 1.351 53.370 52.037 -0.031 0.000 0.627 37 A CB -0.644 18.337 19.000 -0.032 0.000 0.818 37 A HN 0.308 nan 8.150 nan 0.000 0.445 38 L N -1.153 120.044 121.223 -0.042 0.000 2.141 38 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 38 L C 2.544 179.393 176.870 -0.035 0.000 1.094 38 L CA 1.440 56.250 54.840 -0.050 0.000 0.763 38 L CB -0.283 41.750 42.059 -0.044 0.000 0.908 38 L HN 0.353 nan 8.230 nan 0.000 0.437 39 K N -0.141 120.245 120.400 -0.024 0.000 2.217 39 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 39 K C 2.045 178.635 176.600 -0.016 0.000 1.051 39 K CA 0.800 57.077 56.287 -0.016 0.000 0.952 39 K CB 0.102 32.594 32.500 -0.013 0.000 0.736 39 K HN -0.019 nan 8.250 nan 0.000 0.453 40 K N 0.940 121.328 120.400 -0.021 0.000 2.283 40 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 40 K C 1.277 177.864 176.600 -0.021 0.000 1.048 40 K CA 0.700 56.975 56.287 -0.019 0.000 0.948 40 K CB 0.189 32.676 32.500 -0.021 0.000 0.742 40 K HN 0.050 nan 8.250 nan 0.000 0.458 41 L N -0.792 120.412 121.223 -0.031 0.000 2.611 41 L HA 0.202 4.542 4.340 -0.000 0.000 0.229 41 L C 0.781 177.644 176.870 -0.013 0.000 1.137 41 L CA 0.290 55.109 54.840 -0.034 0.000 0.901 41 L CB 0.105 42.119 42.059 -0.075 0.000 1.098 41 L HN 0.424 nan 8.230 nan 0.000 0.456 42 G N 0.573 109.370 108.800 -0.006 0.000 2.176 42 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 42 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 42 G C -0.193 174.717 174.900 0.016 0.000 1.024 42 G CA 0.082 45.185 45.100 0.006 0.000 0.755 42 G HN 0.216 nan 8.290 nan 0.000 0.507 43 L N -0.231 120.998 121.223 0.009 0.000 2.298 43 L HA 0.735 5.075 4.340 -0.000 0.000 0.268 43 L C 0.498 177.375 176.870 0.012 0.000 1.010 43 L CA -1.001 53.851 54.840 0.021 0.000 0.812 43 L CB 1.175 43.245 42.059 0.018 0.000 1.331 43 L HN 0.316 nan 8.230 nan 0.000 0.450 44 E N 0.113 120.325 120.200 0.020 0.000 2.255 44 E HA 0.412 4.762 4.350 -0.000 0.000 0.245 44 E C -2.758 173.852 176.600 0.017 0.000 0.909 44 E CA -1.896 54.513 56.400 0.014 0.000 0.747 44 E CB 0.932 30.641 29.700 0.016 0.000 1.215 44 E HN 0.202 nan 8.360 nan 0.000 0.424 45 P HA 0.220 nan 4.420 nan 0.000 0.274 45 P C -0.911 176.403 177.300 0.024 0.000 1.256 45 P CA -0.644 62.462 63.100 0.011 0.000 0.795 45 P CB 0.568 32.267 31.700 -0.003 0.000 1.038 46 K N 0.823 121.255 120.400 0.053 0.000 2.716 46 K HA 0.399 4.719 4.320 -0.000 0.000 0.249 46 K C -0.824 175.866 176.600 0.149 0.000 1.004 46 K CA -0.059 56.279 56.287 0.084 0.000 0.968 46 K CB 0.312 32.920 32.500 0.179 0.000 1.214 46 K HN 0.342 nan 8.250 nan 0.000 0.476 47 I N 3.242 123.825 120.570 0.020 0.000 2.575 47 I HA 0.115 4.285 4.170 -0.000 0.000 0.285 47 I C -0.494 175.598 176.117 -0.041 0.000 1.085 47 I CA -0.230 61.090 61.300 0.034 0.000 1.403 47 I CB 0.520 38.505 38.000 -0.025 0.000 1.409 47 I HN 0.536 nan 8.210 nan 0.000 0.557 48 Y N 5.195 125.444 120.300 -0.086 0.000 2.705 48 Y HA 0.308 4.858 4.550 0.000 0.000 0.355 48 Y C 0.885 176.752 175.900 -0.055 0.000 1.039 48 Y CA -0.771 57.284 58.100 -0.075 0.000 1.233 48 Y CB 0.755 39.151 38.460 -0.107 0.000 1.103 48 Y HN 0.422 nan 8.280 nan 0.000 0.624 49 R N -0.129 120.391 120.500 0.033 0.000 2.094 49 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 49 R C -0.155 176.180 176.300 0.058 0.000 1.137 49 R CA 1.531 57.650 56.100 0.030 0.000 0.943 49 R CB -0.024 30.278 30.300 0.003 0.000 0.850 49 R HN 0.435 nan 8.270 nan 0.000 0.433 50 D N 1.661 122.100 120.400 0.065 0.000 2.453 50 D HA 0.164 4.804 4.640 -0.000 0.000 0.223 50 D C -0.425 175.944 176.300 0.116 0.000 1.183 50 D CA 0.402 54.449 54.000 0.078 0.000 0.933 50 D CB 0.748 41.584 40.800 0.060 0.000 1.038 50 D HN -0.057 nan 8.370 nan 0.000 0.513 51 K N 1.800 122.282 120.400 0.136 0.000 2.622 51 K HA 0.254 4.574 4.320 -0.000 0.000 0.263 51 K C -0.807 175.978 176.600 0.308 0.000 0.947 51 K CA -0.538 55.869 56.287 0.200 0.000 0.885 51 K CB 1.916 34.496 32.500 0.134 0.000 1.362 51 K HN 0.328 nan 8.250 nan 0.000 0.413 52 R N 1.590 122.291 120.500 0.335 0.000 2.575 52 R HA 0.321 4.661 4.340 -0.000 0.000 0.293 52 R C -0.710 175.527 176.300 -0.105 0.000 0.983 52 R CA -1.069 55.133 56.100 0.170 0.000 0.887 52 R CB 1.487 31.799 30.300 0.020 0.000 1.184 52 R HN 0.444 nan 8.270 nan 0.000 0.445 53 Y N 4.742 124.652 120.300 -0.650 0.000 2.729 53 Y HA 0.034 4.584 4.550 -0.000 0.000 0.331 53 Y C -1.567 173.956 175.900 -0.629 0.000 1.208 53 Y CA -1.641 55.724 58.100 -1.225 0.000 1.521 53 Y CB 0.629 38.502 38.460 -0.979 0.000 1.233 53 Y HN 0.532 nan 8.280 nan 0.000 0.539 54 P HA -0.212 nan 4.420 nan 0.000 0.217 54 P C 0.965 177.971 177.300 -0.491 0.000 1.148 54 P CA 2.133 64.929 63.100 -0.506 0.000 0.834 54 P CB 0.183 31.609 31.700 -0.456 0.000 0.783 55 R N -1.194 118.826 120.500 -0.801 0.000 2.280 55 R HA -0.003 4.337 4.340 -0.000 0.000 0.207 55 R C 0.499 176.620 176.300 -0.299 0.000 1.043 55 R CA 0.849 56.675 56.100 -0.456 0.000 1.006 55 R CB -0.208 29.801 30.300 -0.484 0.000 0.885 55 R HN 0.307 nan 8.270 nan 0.000 0.467 56 Q N -0.432 119.066 119.800 -0.503 0.000 2.805 56 Q HA 0.051 4.391 4.340 -0.000 0.000 0.360 56 Q C 0.305 175.765 176.000 -0.901 0.000 0.832 56 Q CA -0.231 54.899 55.803 -1.121 0.000 1.020 56 Q CB 0.731 28.846 28.738 -1.039 0.000 1.444 56 Q HN 0.323 nan 8.270 nan 0.000 0.391 57 H N -0.781 117.995 119.070 -0.489 0.000 2.353 57 H HA -0.242 4.314 4.556 -0.000 0.000 0.298 57 H C 1.313 176.552 175.328 -0.150 0.000 1.103 57 H CA 1.988 57.902 56.048 -0.223 0.000 1.293 57 H CB -0.755 28.977 29.762 -0.050 0.000 1.372 57 H HN 0.725 nan 8.280 nan 0.000 0.501 58 W N 2.330 123.253 121.300 -0.628 0.000 2.364 58 W HA 0.019 4.679 4.660 -0.000 0.000 0.281 58 W C 0.590 177.019 176.519 -0.150 0.000 1.219 58 W CA 0.476 57.583 57.345 -0.396 0.000 1.220 58 W CB -0.360 28.862 29.460 -0.396 0.000 1.127 58 W HN 0.243 nan 8.180 nan 0.000 0.556 59 E N 1.369 121.186 120.200 -0.638 0.000 2.115 59 E HA 0.242 4.592 4.350 -0.000 0.000 0.282 59 E C -0.480 176.008 176.600 -0.186 0.000 0.987 59 E CA -0.569 55.615 56.400 -0.360 0.000 0.797 59 E CB 0.406 29.781 29.700 -0.541 0.000 1.086 59 E HN 0.162 nan 8.360 nan 0.000 0.397 60 I N 4.409 124.943 120.570 -0.061 0.000 2.213 60 I HA 0.190 4.360 4.170 -0.000 0.000 0.295 60 I C -0.065 176.060 176.117 0.013 0.000 1.172 60 I CA -0.172 61.126 61.300 -0.004 0.000 1.443 60 I CB 0.254 38.266 38.000 0.021 0.000 1.491 60 I HN 0.382 nan 8.210 nan 0.000 0.652 61 A N 4.567 127.397 122.820 0.017 0.000 2.322 61 A HA 0.665 4.985 4.320 -0.000 0.000 0.327 61 A C 1.006 178.641 177.584 0.085 0.000 1.394 61 A CA -0.310 51.746 52.037 0.032 0.000 0.921 61 A CB 0.282 19.287 19.000 0.008 0.000 1.153 61 A HN 0.682 nan 8.150 nan 0.000 0.523 62 G N 2.071 110.910 108.800 0.066 0.000 2.025 62 G HA2 0.109 4.069 3.960 -0.000 0.000 1.017 62 G HA3 0.109 4.069 3.960 -0.000 0.000 1.017 62 G C 0.381 175.292 174.900 0.018 0.000 1.073 62 G CA 0.950 46.087 45.100 0.061 0.000 1.419 62 G HN 1.750 nan 8.290 nan 0.000 0.818 63 R N -3.039 117.409 120.500 -0.088 0.000 3.513 63 R HA 0.405 4.745 4.340 -0.000 0.000 0.243 63 R C -0.946 175.242 176.300 -0.186 0.000 1.033 63 R CA -0.437 55.489 56.100 -0.290 0.000 1.083 63 R CB 0.315 30.117 30.300 -0.829 0.000 1.246 63 R HN 1.191 nan 8.270 nan 0.000 0.526 64 V N -0.868 118.939 119.914 -0.178 0.000 3.109 64 V HA 0.758 4.878 4.120 -0.000 0.000 0.317 64 V C -0.490 175.521 176.094 -0.138 0.000 1.074 64 V CA -0.434 61.819 62.300 -0.077 0.000 1.033 64 V CB 1.755 33.548 31.823 -0.050 0.000 1.111 64 V HN 0.932 nan 8.190 nan 0.000 0.458 65 E N 1.511 121.681 120.200 -0.049 0.000 2.308 65 E HA 0.675 5.025 4.350 -0.000 0.000 0.275 65 E C -1.443 175.153 176.600 -0.005 0.000 0.890 65 E CA -0.795 55.560 56.400 -0.075 0.000 0.754 65 E CB 2.455 32.076 29.700 -0.132 0.000 1.207 65 E HN 0.922 nan 8.360 nan 0.000 0.426 66 V N -1.212 118.703 119.914 0.001 0.000 3.078 66 V HA 0.343 4.463 4.120 -0.000 0.000 0.311 66 V C 0.174 176.304 176.094 0.060 0.000 1.138 66 V CA -0.863 61.460 62.300 0.038 0.000 1.007 66 V CB 1.992 33.843 31.823 0.047 0.000 1.045 66 V HN 0.670 nan 8.190 nan 0.000 0.432 67 D N 0.308 120.749 120.400 0.069 0.000 2.269 67 D HA -0.053 4.587 4.640 -0.000 0.000 0.208 67 D C 0.617 176.965 176.300 0.080 0.000 0.963 67 D CA 0.427 54.461 54.000 0.057 0.000 0.864 67 D CB -0.131 40.694 40.800 0.041 0.000 0.936 67 D HN 0.656 nan 8.370 nan 0.000 0.505 68 Y N 1.269 121.565 120.300 -0.007 0.000 3.083 68 Y HA -0.100 4.450 4.550 -0.000 0.000 0.350 68 Y C -0.083 175.814 175.900 -0.005 0.000 1.266 68 Y CA 0.416 58.513 58.100 -0.005 0.000 1.594 68 Y CB 0.365 38.822 38.460 -0.004 0.000 1.179 68 Y HN -0.262 nan 8.280 nan 0.000 0.602 69 K N 5.141 125.132 120.400 -0.681 0.000 2.646 69 K HA 0.570 4.890 4.320 -0.000 0.000 0.210 69 K C -0.539 175.590 176.600 -0.785 0.000 1.020 69 K CA 0.154 56.126 56.287 -0.525 0.000 1.040 69 K CB 0.634 32.981 32.500 -0.256 0.000 1.253 69 K HN 0.810 nan 8.250 nan 0.000 0.532 70 G N 1.299 109.607 108.800 -0.820 0.000 3.003 70 G HA2 0.200 4.160 3.960 -0.000 0.000 0.243 70 G HA3 0.200 4.160 3.960 -0.000 0.000 0.243 70 G C -1.196 173.711 174.900 0.013 0.000 1.176 70 G CA -0.897 43.998 45.100 -0.340 0.000 0.812 70 G HN 0.476 nan 8.290 nan 0.000 0.584 71 N N 0.754 119.541 118.700 0.145 0.000 2.405 71 N HA 0.070 4.810 4.740 -0.000 0.000 0.260 71 N C 1.286 176.903 175.510 0.177 0.000 1.152 71 N CA -0.190 52.931 53.050 0.118 0.000 0.948 71 N CB 0.993 39.527 38.487 0.080 0.000 1.111 71 N HN 0.517 nan 8.380 nan 0.000 0.485 72 K N 3.309 123.783 120.400 0.123 0.000 2.044 72 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 72 K C 1.816 178.440 176.600 0.039 0.000 1.049 72 K CA 1.201 57.548 56.287 0.100 0.000 0.927 72 K CB -0.025 32.505 32.500 0.049 0.000 0.713 72 K HN 0.509 nan 8.250 nan 0.000 0.443 73 L N 1.497 122.726 121.223 0.009 0.000 2.012 73 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 73 L C 2.527 179.397 176.870 -0.000 0.000 1.073 73 L CA 1.922 56.753 54.840 -0.015 0.000 0.748 73 L CB -1.227 40.819 42.059 -0.021 0.000 0.891 73 L HN 0.471 nan 8.230 nan 0.000 0.431 74 C N -0.632 118.683 119.300 0.025 0.000 2.393 74 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 74 C C 2.832 177.810 174.990 -0.020 0.000 1.215 74 C CA 1.237 60.267 59.018 0.020 0.000 1.743 74 C CB -1.347 26.430 27.740 0.061 0.000 2.044 74 C HN 0.671 nan 8.230 nan 0.000 0.464 75 L N 1.058 122.257 121.223 -0.040 0.000 2.013 75 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 75 L C 2.407 179.211 176.870 -0.111 0.000 1.073 75 L CA 2.136 56.862 54.840 -0.191 0.000 0.753 75 L CB -0.926 40.941 42.059 -0.319 0.000 0.890 75 L HN 0.471 nan 8.230 nan 0.000 0.432 76 L N -0.686 120.508 121.223 -0.048 0.000 2.017 76 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 76 L C 2.673 179.531 176.870 -0.020 0.000 1.073 76 L CA 1.614 56.443 54.840 -0.018 0.000 0.745 76 L CB -0.655 41.408 42.059 0.007 0.000 0.894 76 L HN 0.292 nan 8.230 nan 0.000 0.432 77 K N -0.349 120.039 120.400 -0.021 0.000 2.103 77 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 77 K C 2.044 178.629 176.600 -0.024 0.000 1.048 77 K CA 1.337 57.614 56.287 -0.016 0.000 0.930 77 K CB -0.067 32.425 32.500 -0.012 0.000 0.716 77 K HN 0.121 nan 8.250 nan 0.000 0.444 78 E N 1.395 121.571 120.200 -0.040 0.000 2.107 78 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 78 E C 1.668 178.239 176.600 -0.049 0.000 0.982 78 E CA 0.552 56.923 56.400 -0.048 0.000 0.809 78 E CB -0.059 29.597 29.700 -0.073 0.000 0.756 78 E HN 0.365 nan 8.360 nan 0.000 0.459 79 I N -1.194 119.343 120.570 -0.055 0.000 2.928 79 I HA -0.010 4.160 4.170 -0.000 0.000 0.266 79 I C 1.775 177.876 176.117 -0.026 0.000 1.234 79 I CA 1.034 62.306 61.300 -0.046 0.000 1.483 79 I CB 0.026 37.994 38.000 -0.053 0.000 1.097 79 I HN 0.107 nan 8.210 nan 0.000 0.455 80 A N 1.365 124.174 122.820 -0.019 0.000 1.930 80 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 80 A C 2.293 179.872 177.584 -0.010 0.000 1.176 80 A CA 1.244 53.276 52.037 -0.009 0.000 0.632 80 A CB -0.356 18.643 19.000 -0.002 0.000 0.819 80 A HN 0.425 nan 8.150 nan 0.000 0.445 81 K N -0.299 120.093 120.400 -0.013 0.000 2.097 81 K HA 0.047 4.367 4.320 -0.000 0.000 0.205 81 K C 1.729 178.321 176.600 -0.012 0.000 1.050 81 K CA 1.189 57.470 56.287 -0.011 0.000 0.938 81 K CB -0.281 32.212 32.500 -0.012 0.000 0.718 81 K HN 0.485 nan 8.250 nan 0.000 0.442 82 I N 1.180 121.739 120.570 -0.017 0.000 2.179 82 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 82 I C 2.182 178.291 176.117 -0.013 0.000 1.088 82 I CA 1.320 62.610 61.300 -0.017 0.000 1.357 82 I CB -0.224 37.762 38.000 -0.024 0.000 1.051 82 I HN 0.135 nan 8.210 nan 0.000 0.409 83 I N 0.218 120.781 120.570 -0.012 0.000 2.530 83 I HA -0.233 3.937 4.170 -0.000 0.000 0.257 83 I C 0.651 176.765 176.117 -0.006 0.000 1.179 83 I CA 1.284 62.578 61.300 -0.009 0.000 1.440 83 I CB -0.147 37.849 38.000 -0.007 0.000 1.087 83 I HN 0.077 nan 8.210 nan 0.000 0.440 84 K N 0.305 120.702 120.400 -0.005 0.000 2.579 84 K HA 0.376 4.696 4.320 -0.000 0.000 0.225 84 K C 0.093 176.691 176.600 -0.004 0.000 0.992 84 K CA -0.052 56.233 56.287 -0.003 0.000 1.018 84 K CB 1.468 33.968 32.500 -0.001 0.000 1.249 84 K HN 0.007 nan 8.250 nan 0.000 0.489 85 G N 2.026 110.823 108.800 -0.004 0.000 4.110 85 G HA2 0.155 4.115 3.960 -0.000 0.000 0.292 85 G HA3 0.155 4.115 3.960 -0.000 0.000 0.292 85 G C -0.603 174.296 174.900 -0.003 0.000 1.020 85 G CA -0.179 44.919 45.100 -0.004 0.000 0.808 85 G HN 0.181 nan 8.290 nan 0.000 0.474 86 K N 0.994 121.392 120.400 -0.002 0.000 2.426 86 K HA 0.038 4.358 4.320 -0.000 0.000 0.332 86 K C -1.057 175.542 176.600 -0.001 0.000 1.275 86 K CA -0.508 55.778 56.287 -0.001 0.000 1.121 86 K CB 0.201 32.700 32.500 -0.002 0.000 1.395 86 K HN 0.107 nan 8.250 nan 0.000 0.468 87 N N 0.000 118.700 118.700 -0.000 0.000 1.763 87 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 87 N CA 0.000 53.050 53.050 0.000 0.000 0.885 87 N CB 0.000 38.488 38.487 0.001 0.000 1.341 87 N HN 0.000 nan 8.380 nan 0.000 0.667