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 1n13_1_D DATA FIRST_RESID 54 DATA SEQUENCE IMPPEAEIVP LPKLPMGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIMEYEGK CSKKEAEKTV REMAKIGFEM RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.163 176.117 0.077 0.000 1.063 54 I CA 0.000 61.352 61.300 0.086 0.000 1.566 54 I CB 0.000 38.053 38.000 0.087 0.000 1.214 55 M N 7.673 127.330 119.600 0.094 0.000 2.084 55 M HA 0.458 4.928 4.480 -0.016 0.000 0.351 55 M C -2.385 173.955 176.300 0.066 0.000 1.240 55 M CA -1.060 54.281 55.300 0.069 0.000 1.083 55 M CB 1.235 33.878 32.600 0.073 0.000 1.593 55 M HN 0.150 nan 8.290 nan 0.000 0.463 56 P HA 0.123 nan 4.420 nan 0.000 0.266 56 P C -2.576 174.734 177.300 0.017 0.000 1.193 56 P CA -0.444 62.669 63.100 0.021 0.000 0.770 56 P CB -0.258 31.436 31.700 -0.009 0.000 0.836 57 P HA -0.064 nan 4.420 nan 0.000 0.265 57 P C 0.271 177.563 177.300 -0.012 0.000 1.187 57 P CA 0.926 64.019 63.100 -0.011 0.000 0.766 57 P CB 0.118 31.798 31.700 -0.033 0.000 0.820 58 E N -1.738 118.454 120.200 -0.013 0.000 3.916 58 E HA -0.239 4.101 4.350 -0.016 0.000 0.331 58 E C 0.403 177.000 176.600 -0.006 0.000 0.729 58 E CA 1.419 57.812 56.400 -0.011 0.000 1.222 58 E CB -1.998 27.694 29.700 -0.014 0.000 1.633 58 E HN 0.632 nan 8.360 nan 0.000 0.437 59 A N 1.029 123.846 122.820 -0.004 0.000 2.366 59 A HA 0.325 4.636 4.320 -0.016 0.000 0.249 59 A C 0.493 178.080 177.584 0.005 0.000 1.084 59 A CA 0.232 52.264 52.037 -0.008 0.000 0.794 59 A CB 0.536 19.529 19.000 -0.012 0.000 1.034 59 A HN 0.030 nan 8.150 nan 0.000 0.491 60 E N 0.522 120.726 120.200 0.006 0.000 2.256 60 E HA 0.411 4.752 4.350 -0.016 0.000 0.267 60 E C -0.922 175.691 176.600 0.020 0.000 0.892 60 E CA -0.462 55.947 56.400 0.014 0.000 0.775 60 E CB 1.823 31.532 29.700 0.015 0.000 1.207 60 E HN 0.550 nan 8.360 nan 0.000 0.420 61 I N 2.445 123.028 120.570 0.022 0.000 2.396 61 I HA 0.126 4.286 4.170 -0.016 0.000 0.289 61 I C 0.387 176.521 176.117 0.027 0.000 1.056 61 I CA -0.451 60.863 61.300 0.024 0.000 1.365 61 I CB 0.467 38.478 38.000 0.018 0.000 1.407 61 I HN 0.179 nan 8.210 nan 0.000 0.509 62 V N 4.412 124.348 119.914 0.036 0.000 3.130 62 V HA 0.683 4.793 4.120 -0.016 0.000 0.310 62 V C -2.599 173.521 176.094 0.042 0.000 1.158 62 V CA -2.018 60.306 62.300 0.040 0.000 1.029 62 V CB 1.123 32.977 31.823 0.051 0.000 1.057 62 V HN 0.505 nan 8.190 nan 0.000 0.436 63 P HA 0.353 nan 4.420 nan 0.000 0.269 63 P C -0.566 176.761 177.300 0.045 0.000 1.215 63 P CA -0.396 62.725 63.100 0.036 0.000 0.780 63 P CB 0.279 31.998 31.700 0.032 0.000 0.898 64 L N 4.677 125.923 121.223 0.038 0.000 2.628 64 L HA 0.112 4.442 4.340 -0.016 0.000 0.274 64 L C -1.690 175.203 176.870 0.038 0.000 1.209 64 L CA -0.603 54.258 54.840 0.035 0.000 0.930 64 L CB -0.745 41.324 42.059 0.016 0.000 1.183 64 L HN 0.363 nan 8.230 nan 0.000 0.492 65 P HA 0.086 nan 4.420 nan 0.000 0.277 65 P C -1.285 176.034 177.300 0.032 0.000 1.271 65 P CA -0.768 62.380 63.100 0.080 0.000 0.795 65 P CB 0.520 32.327 31.700 0.179 0.000 1.101 66 K N 1.220 121.648 120.400 0.046 0.000 2.278 66 K HA 0.208 4.518 4.320 -0.016 0.000 0.289 66 K C -0.291 176.305 176.600 -0.007 0.000 1.080 66 K CA -0.216 56.080 56.287 0.015 0.000 0.934 66 K CB -0.654 31.865 32.500 0.032 0.000 1.093 66 K HN 0.357 nan 8.250 nan 0.000 0.459 67 L N 6.536 127.700 121.223 -0.098 0.000 2.326 67 L HA 0.315 4.645 4.340 -0.016 0.000 0.278 67 L C -1.837 174.952 176.870 -0.135 0.000 1.092 67 L CA -2.281 52.427 54.840 -0.220 0.000 0.810 67 L CB 0.837 42.669 42.059 -0.377 0.000 1.153 67 L HN 0.542 nan 8.230 nan 0.000 0.439 68 P HA 0.169 nan 4.420 nan 0.000 0.271 68 P C -0.392 176.862 177.300 -0.077 0.000 1.220 68 P CA -0.156 62.925 63.100 -0.031 0.000 0.768 68 P CB 0.496 32.225 31.700 0.049 0.000 0.848 69 M N 2.110 121.677 119.600 -0.055 0.000 2.260 69 M HA 0.154 4.624 4.480 -0.016 0.000 0.348 69 M C 1.450 177.719 176.300 -0.051 0.000 1.342 69 M CA 1.241 56.503 55.300 -0.062 0.000 1.040 69 M CB -0.349 32.223 32.600 -0.046 0.000 1.810 69 M HN 0.828 nan 8.290 nan 0.000 0.453 70 G N 1.686 110.448 108.800 -0.064 0.000 2.175 70 G HA2 -0.186 3.764 3.960 -0.016 0.000 0.244 70 G HA3 -0.186 3.764 3.960 -0.016 0.000 0.244 70 G C 0.236 175.117 174.900 -0.033 0.000 0.982 70 G CA -0.032 45.043 45.100 -0.042 0.000 0.641 70 G HN 1.076 nan 8.290 nan 0.000 0.527 71 A N 0.188 122.963 122.820 -0.075 0.000 2.520 71 A HA 0.556 4.866 4.320 -0.016 0.000 0.235 71 A C 0.820 178.385 177.584 -0.032 0.000 1.065 71 A CA 0.394 52.392 52.037 -0.065 0.000 0.764 71 A CB 0.160 18.958 19.000 -0.336 0.000 1.002 71 A HN 0.980 nan 8.150 nan 0.000 0.502 72 L N 3.372 124.663 121.223 0.113 0.000 2.358 72 L HA 0.220 4.550 4.340 -0.016 0.000 0.274 72 L C -0.652 176.357 176.870 0.233 0.000 1.136 72 L CA -0.458 54.467 54.840 0.141 0.000 0.970 72 L CB 0.090 42.247 42.059 0.163 0.000 1.314 72 L HN 0.394 nan 8.230 nan 0.000 0.427 73 V N 4.005 123.984 119.914 0.107 0.000 2.385 73 V HA 0.232 4.342 4.120 -0.016 0.000 0.269 73 V C -1.890 174.317 176.094 0.189 0.000 1.043 73 V CA -1.591 60.802 62.300 0.155 0.000 0.906 73 V CB 0.905 32.691 31.823 -0.063 0.000 0.995 73 V HN 0.514 nan 8.190 nan 0.000 0.467 74 P HA 0.284 nan 4.420 nan 0.000 0.271 74 P C -0.414 176.985 177.300 0.166 0.000 1.233 74 P CA 0.306 63.513 63.100 0.179 0.000 0.764 74 P CB 0.349 32.145 31.700 0.160 0.000 0.825 75 T N 2.067 116.727 114.554 0.177 0.000 2.921 75 T HA 0.641 4.982 4.350 -0.016 0.000 0.297 75 T C -0.676 174.148 174.700 0.207 0.000 1.013 75 T CA -0.519 61.707 62.100 0.210 0.000 0.990 75 T CB 1.756 70.797 68.868 0.289 0.000 1.023 75 T HN 0.254 nan 8.240 nan 0.000 0.447 76 A N 3.237 126.139 122.820 0.138 0.000 2.276 76 A HA 0.844 5.155 4.320 -0.016 0.000 0.316 76 A C -0.984 176.659 177.584 0.099 0.000 1.229 76 A CA -0.608 51.455 52.037 0.043 0.000 0.851 76 A CB 0.086 19.097 19.000 0.018 0.000 1.165 76 A HN 0.898 nan 8.150 nan 0.000 0.513 77 Y N -0.310 119.987 120.300 -0.006 0.000 2.625 77 Y HA 0.802 5.379 4.550 0.046 0.000 0.338 77 Y C -0.078 175.804 175.900 -0.030 0.000 1.123 77 Y CA -0.999 57.041 58.100 -0.101 0.000 1.046 77 Y CB 0.911 39.298 38.460 -0.122 0.000 1.299 77 Y HN 0.858 nan 8.280 nan 0.000 0.464 78 G N 0.850 109.723 108.800 0.122 0.000 2.591 78 G HA2 0.617 4.567 3.960 -0.016 0.000 0.306 78 G HA3 0.617 4.567 3.960 -0.016 0.000 0.306 78 G C -2.219 172.823 174.900 0.236 0.000 1.334 78 G CA -0.995 44.168 45.100 0.105 0.000 0.981 78 G HN 1.164 nan 8.290 nan 0.000 0.491 79 Y N -0.109 120.265 120.300 0.124 0.000 2.609 79 Y HA 0.812 5.342 4.550 -0.032 0.000 0.336 79 Y C -1.598 174.341 175.900 0.065 0.000 1.129 79 Y CA -1.689 56.506 58.100 0.159 0.000 1.040 79 Y CB 1.839 40.497 38.460 0.330 0.000 1.310 79 Y HN 0.693 nan 8.280 nan 0.000 0.460 80 I N 3.434 124.024 120.570 0.032 0.000 2.692 80 I HA 0.625 4.785 4.170 -0.016 0.000 0.293 80 I C -1.987 174.177 176.117 0.080 0.000 1.200 80 I CA -0.973 60.282 61.300 -0.075 0.000 1.036 80 I CB 1.747 39.688 38.000 -0.098 0.000 1.258 80 I HN 0.763 nan 8.210 nan 0.000 0.421 81 I N 5.864 126.476 120.570 0.070 0.000 2.509 81 I HA 0.515 4.675 4.170 -0.016 0.000 0.293 81 I C -0.517 175.625 176.117 0.043 0.000 1.020 81 I CA -0.548 60.801 61.300 0.082 0.000 1.088 81 I CB 2.100 40.174 38.000 0.123 0.000 1.267 81 I HN 0.512 nan 8.210 nan 0.000 0.430 82 S N 2.852 118.578 115.700 0.043 0.000 2.540 82 S HA 0.369 4.830 4.470 -0.016 0.000 0.275 82 S C -0.816 173.810 174.600 0.043 0.000 1.123 82 S CA -0.692 57.531 58.200 0.039 0.000 0.907 82 S CB 1.398 64.624 63.200 0.044 0.000 1.081 82 S HN 0.740 nan 8.310 nan 0.000 0.476 83 D N 2.540 122.960 120.400 0.033 0.000 2.501 83 D HA 0.174 4.804 4.640 -0.016 0.000 0.226 83 D C -0.209 176.108 176.300 0.028 0.000 1.198 83 D CA -0.107 53.912 54.000 0.031 0.000 0.830 83 D CB 0.090 40.904 40.800 0.023 0.000 1.014 83 D HN 0.220 nan 8.370 nan 0.000 0.496 84 V N 1.662 121.595 119.914 0.030 0.000 2.318 84 V HA 0.319 4.430 4.120 -0.016 0.000 0.271 84 V C -2.224 173.886 176.094 0.027 0.000 1.030 84 V CA -1.693 60.621 62.300 0.024 0.000 0.844 84 V CB 1.164 32.999 31.823 0.020 0.000 1.015 84 V HN -0.054 nan 8.190 nan 0.000 0.460 85 P HA 0.194 nan 4.420 nan 0.000 0.264 85 P C 1.065 178.372 177.300 0.012 0.000 1.193 85 P CA 1.326 64.436 63.100 0.018 0.000 0.763 85 P CB 0.656 32.364 31.700 0.013 0.000 0.810 86 G N 1.719 110.522 108.800 0.006 0.000 2.179 86 G HA2 -0.280 3.671 3.960 -0.016 0.000 0.260 86 G HA3 -0.280 3.671 3.960 -0.016 0.000 0.260 86 G C 0.196 175.098 174.900 0.004 0.000 0.977 86 G CA -0.042 45.057 45.100 -0.001 0.000 0.641 86 G HN 0.616 nan 8.290 nan 0.000 0.533 87 E N 1.043 121.252 120.200 0.016 0.000 2.313 87 E HA 0.501 4.841 4.350 -0.016 0.000 0.276 87 E C -0.236 176.382 176.600 0.030 0.000 1.031 87 E CA -0.079 56.335 56.400 0.023 0.000 0.857 87 E CB 0.445 30.163 29.700 0.029 0.000 1.040 87 E HN 0.099 nan 8.360 nan 0.000 0.408 88 T N 5.904 120.474 114.554 0.027 0.000 2.744 88 T HA 0.378 4.718 4.350 -0.016 0.000 0.291 88 T C -0.012 174.719 174.700 0.052 0.000 0.957 88 T CA -0.490 61.631 62.100 0.035 0.000 1.002 88 T CB -0.017 68.865 68.868 0.023 0.000 0.919 88 T HN 0.424 nan 8.240 nan 0.000 0.468 89 I N 0.760 121.378 120.570 0.080 0.000 2.603 89 I HA 0.893 5.053 4.170 -0.016 0.000 0.300 89 I C -0.152 176.016 176.117 0.085 0.000 1.017 89 I CA -0.911 60.432 61.300 0.072 0.000 1.098 89 I CB 2.300 40.344 38.000 0.073 0.000 1.279 89 I HN 0.595 nan 8.210 nan 0.000 0.437 90 S N 3.457 119.192 115.700 0.059 0.000 2.595 90 S HA 0.964 5.425 4.470 -0.016 0.000 0.281 90 S C -0.781 173.844 174.600 0.042 0.000 1.117 90 S CA -0.663 57.581 58.200 0.073 0.000 0.873 90 S CB 1.964 65.221 63.200 0.095 0.000 1.108 90 S HN 1.291 nan 8.310 nan 0.000 0.477 91 A N 0.395 123.252 122.820 0.061 0.000 2.486 91 A HA 1.001 5.311 4.320 -0.016 0.000 0.300 91 A C -0.518 177.101 177.584 0.059 0.000 1.048 91 A CA -0.494 51.562 52.037 0.033 0.000 0.696 91 A CB 1.349 20.366 19.000 0.028 0.000 1.278 91 A HN 2.032 nan 8.150 nan 0.000 0.405 92 A N 0.690 123.555 122.820 0.076 0.000 2.556 92 A HA 0.874 5.184 4.320 -0.016 0.000 0.294 92 A C -1.485 176.119 177.584 0.034 0.000 1.091 92 A CA -0.368 51.709 52.037 0.065 0.000 0.704 92 A CB 1.246 20.310 19.000 0.107 0.000 1.300 92 A HN 1.839 nan 8.150 nan 0.000 0.406 93 I N 0.622 121.195 120.570 0.005 0.000 2.722 93 I HA 0.706 4.867 4.170 -0.016 0.000 0.295 93 I C -0.248 175.863 176.117 -0.011 0.000 1.161 93 I CA 0.322 61.616 61.300 -0.010 0.000 1.032 93 I CB 2.385 40.361 38.000 -0.039 0.000 1.244 93 I HN 1.026 nan 8.210 nan 0.000 0.421 94 S N 5.481 121.172 115.700 -0.015 0.000 2.588 94 S HA 0.920 5.380 4.470 -0.016 0.000 0.275 94 S C -1.598 172.981 174.600 -0.035 0.000 1.130 94 S CA -0.702 57.479 58.200 -0.031 0.000 0.855 94 S CB 1.970 65.142 63.200 -0.046 0.000 1.116 94 S HN 0.479 nan 8.310 nan 0.000 0.472 95 V N 1.078 120.962 119.914 -0.050 0.000 2.524 95 V HA 0.759 4.870 4.120 -0.016 0.000 0.297 95 V C 0.015 176.038 176.094 -0.118 0.000 1.035 95 V CA -0.565 61.704 62.300 -0.052 0.000 0.867 95 V CB 1.292 33.105 31.823 -0.015 0.000 1.004 95 V HN 1.287 nan 8.190 nan 0.000 0.426 96 A N 6.501 129.190 122.820 -0.218 0.000 2.276 96 A HA 0.813 5.124 4.320 -0.016 0.000 0.300 96 A C -0.398 176.984 177.584 -0.337 0.000 1.235 96 A CA -0.246 51.492 52.037 -0.498 0.000 0.867 96 A CB 0.132 18.474 19.000 -1.098 0.000 1.137 96 A HN 0.787 nan 8.150 nan 0.000 0.527 97 I N 5.295 125.761 120.570 -0.173 0.000 2.336 97 I HA 0.324 4.485 4.170 -0.016 0.000 0.292 97 I C -2.008 174.237 176.117 0.213 0.000 0.991 97 I CA -2.212 59.125 61.300 0.062 0.000 1.227 97 I CB 2.248 40.267 38.000 0.031 0.000 1.366 97 I HN 0.501 nan 8.210 nan 0.000 0.466 98 P HA 0.159 nan 4.420 nan 0.000 0.281 98 P C -0.218 177.169 177.300 0.146 0.000 1.249 98 P CA -0.533 62.806 63.100 0.397 0.000 0.810 98 P CB 1.601 33.406 31.700 0.174 0.000 1.008 99 K N 0.472 120.937 120.400 0.110 0.000 2.057 99 K HA -0.062 4.248 4.320 -0.016 0.000 0.206 99 K C 0.585 177.175 176.600 -0.016 0.000 1.050 99 K CA 1.233 57.545 56.287 0.042 0.000 0.935 99 K CB -0.610 31.913 32.500 0.039 0.000 0.715 99 K HN 0.547 nan 8.250 nan 0.000 0.439 100 D N 1.895 122.252 120.400 -0.072 0.000 2.344 100 D HA -0.018 4.613 4.640 -0.016 0.000 0.253 100 D C 0.556 176.775 176.300 -0.134 0.000 1.255 100 D CA 0.111 54.033 54.000 -0.130 0.000 0.894 100 D CB 0.740 41.403 40.800 -0.227 0.000 1.067 100 D HN -0.200 nan 8.370 nan 0.000 0.492 101 K N 1.720 122.069 120.400 -0.086 0.000 2.515 101 K HA -0.073 4.238 4.320 -0.016 0.000 0.196 101 K C 1.621 178.167 176.600 -0.091 0.000 1.038 101 K CA 0.356 56.602 56.287 -0.068 0.000 0.967 101 K CB -0.245 32.230 32.500 -0.040 0.000 0.780 101 K HN 0.446 nan 8.250 nan 0.000 0.483 102 S N -0.447 115.173 115.700 -0.132 0.000 2.501 102 S HA 0.085 4.545 4.470 -0.016 0.000 0.220 102 S C 1.065 175.546 174.600 -0.198 0.000 0.997 102 S CA -0.250 57.867 58.200 -0.137 0.000 0.919 102 S CB -0.137 62.983 63.200 -0.132 0.000 0.778 102 S HN 0.073 nan 8.310 nan 0.000 0.523 103 L N 1.650 122.687 121.223 -0.309 0.000 2.454 103 L HA 0.470 4.800 4.340 -0.016 0.000 0.256 103 L C 0.849 177.577 176.870 -0.235 0.000 1.136 103 L CA -1.262 53.278 54.840 -0.499 0.000 0.804 103 L CB 0.681 42.095 42.059 -1.075 0.000 1.181 103 L HN 0.420 nan 8.230 nan 0.000 0.469 104 C N -1.095 118.135 119.300 -0.117 0.000 2.335 104 C HA 0.837 5.287 4.460 -0.016 0.000 0.363 104 C C 0.600 175.783 174.990 0.322 0.000 1.198 104 C CA -0.749 58.347 59.018 0.130 0.000 2.279 104 C CB 0.432 28.286 27.740 0.191 0.000 2.334 104 C HN 0.818 nan 8.230 nan 0.000 0.559 105 G N 0.183 109.151 108.800 0.279 0.000 2.425 105 G HA2 0.551 4.501 3.960 -0.016 0.000 0.302 105 G HA3 0.551 4.501 3.960 -0.016 0.000 0.302 105 G C -1.307 173.791 174.900 0.330 0.000 1.159 105 G CA -0.484 44.821 45.100 0.340 0.000 0.865 105 G HN 0.974 nan 8.290 nan 0.000 0.515 106 L N 1.790 123.215 121.223 0.338 0.000 2.305 106 L HA 0.610 4.940 4.340 -0.016 0.000 0.284 106 L C -0.424 176.491 176.870 0.075 0.000 1.013 106 L CA -0.712 54.263 54.840 0.224 0.000 0.819 106 L CB 1.169 43.416 42.059 0.313 0.000 1.227 106 L HN 0.395 nan 8.230 nan 0.000 0.417 107 I N 5.998 126.603 120.570 0.060 0.000 2.353 107 I HA 0.418 4.579 4.170 -0.016 0.000 0.293 107 I C -0.183 175.942 176.117 0.013 0.000 0.992 107 I CA -0.265 61.050 61.300 0.025 0.000 1.268 107 I CB 1.326 39.344 38.000 0.030 0.000 1.387 107 I HN 0.489 nan 8.210 nan 0.000 0.478 108 M N 6.124 125.724 119.600 -0.000 0.000 2.530 108 M HA 0.449 4.919 4.480 -0.016 0.000 0.307 108 M C -0.628 175.678 176.300 0.011 0.000 1.161 108 M CA -0.626 54.676 55.300 0.003 0.000 0.903 108 M CB 2.338 34.936 32.600 -0.003 0.000 1.711 108 M HN 0.544 nan 8.290 nan 0.000 0.451 109 E N 1.900 122.114 120.200 0.023 0.000 2.312 109 E HA 0.610 4.951 4.350 -0.016 0.000 0.267 109 E C -2.095 174.567 176.600 0.104 0.000 0.894 109 E CA -0.631 55.789 56.400 0.033 0.000 0.773 109 E CB 3.192 32.885 29.700 -0.012 0.000 1.241 109 E HN 0.622 nan 8.360 nan 0.000 0.432 110 Y N 0.559 120.832 120.300 -0.045 0.000 2.544 110 Y HA 0.356 4.893 4.550 -0.021 0.000 0.342 110 Y C -1.706 174.171 175.900 -0.038 0.000 1.062 110 Y CA -0.586 57.489 58.100 -0.042 0.000 1.023 110 Y CB 1.702 40.141 38.460 -0.035 0.000 1.308 110 Y HN 0.700 nan 8.280 nan 0.000 0.457 111 E N 3.368 123.005 120.200 -0.938 0.000 2.390 111 E HA 0.765 5.106 4.350 -0.016 0.000 0.277 111 E C -1.314 174.775 176.600 -0.851 0.000 0.939 111 E CA -0.758 55.258 56.400 -0.640 0.000 0.769 111 E CB 2.109 31.602 29.700 -0.346 0.000 1.251 111 E HN 1.106 nan 8.360 nan 0.000 0.450 112 G N 0.911 109.468 108.800 -0.405 0.000 2.328 112 G HA2 0.256 4.207 3.960 -0.016 0.000 0.295 112 G HA3 0.256 4.207 3.960 -0.016 0.000 0.295 112 G C -1.523 173.343 174.900 -0.056 0.000 1.413 112 G CA -1.027 43.934 45.100 -0.233 0.000 0.817 112 G HN 0.308 nan 8.290 nan 0.000 0.546 113 K N 0.583 120.974 120.400 -0.016 0.000 2.142 113 K HA 0.483 4.794 4.320 -0.016 0.000 0.250 113 K C 0.064 176.691 176.600 0.044 0.000 1.148 113 K CA -0.128 56.168 56.287 0.015 0.000 1.040 113 K CB -0.302 32.203 32.500 0.009 0.000 1.569 113 K HN 0.795 nan 8.250 nan 0.000 0.361 114 C N -1.778 117.559 119.300 0.063 0.000 3.293 114 C HA 0.594 5.044 4.460 -0.016 0.000 0.362 114 C C 0.266 175.298 174.990 0.070 0.000 1.539 114 C CA -1.194 57.868 59.018 0.075 0.000 1.201 114 C CB 0.967 28.778 27.740 0.118 0.000 1.770 114 C HN 0.592 nan 8.230 nan 0.000 0.440 115 S N 0.400 116.135 115.700 0.059 0.000 2.645 115 S HA 0.291 4.752 4.470 -0.016 0.000 0.266 115 S C 0.833 175.468 174.600 0.059 0.000 1.258 115 S CA 0.157 58.386 58.200 0.048 0.000 0.990 115 S CB 0.890 64.109 63.200 0.030 0.000 0.967 115 S HN 1.108 nan 8.310 nan 0.000 0.556 116 K N 0.942 121.372 120.400 0.049 0.000 2.057 116 K HA -0.160 4.150 4.320 -0.016 0.000 0.207 116 K C 2.168 178.790 176.600 0.037 0.000 1.049 116 K CA 1.500 57.818 56.287 0.050 0.000 0.931 116 K CB -0.303 32.221 32.500 0.040 0.000 0.714 116 K HN 0.720 nan 8.250 nan 0.000 0.440 117 K N 1.000 121.414 120.400 0.023 0.000 2.009 117 K HA -0.238 4.073 4.320 -0.016 0.000 0.210 117 K C 2.066 178.664 176.600 -0.005 0.000 1.049 117 K CA 2.003 58.294 56.287 0.007 0.000 0.929 117 K CB -0.119 32.382 32.500 0.003 0.000 0.714 117 K HN 0.247 nan 8.250 nan 0.000 0.440 118 E N -0.267 119.934 120.200 0.003 0.000 2.110 118 E HA -0.183 4.158 4.350 -0.016 0.000 0.193 118 E C 1.765 178.334 176.600 -0.052 0.000 0.988 118 E CA 0.990 57.378 56.400 -0.020 0.000 0.804 118 E CB -0.105 29.599 29.700 0.007 0.000 0.745 118 E HN 0.446 nan 8.360 nan 0.000 0.458 119 A N 1.040 123.882 122.820 0.036 0.000 1.902 119 A HA -0.241 4.070 4.320 -0.016 0.000 0.217 119 A C 2.050 179.622 177.584 -0.019 0.000 1.181 119 A CA 1.734 53.828 52.037 0.096 0.000 0.623 119 A CB -0.552 18.594 19.000 0.242 0.000 0.818 119 A HN 0.418 nan 8.150 nan 0.000 0.443 120 E N -0.185 120.010 120.200 -0.008 0.000 2.072 120 E HA -0.208 4.132 4.350 -0.016 0.000 0.191 120 E C 2.092 178.650 176.600 -0.070 0.000 0.985 120 E CA 1.352 57.736 56.400 -0.026 0.000 0.801 120 E CB -0.136 29.558 29.700 -0.010 0.000 0.750 120 E HN 0.599 nan 8.360 nan 0.000 0.452 121 K N -0.172 120.179 120.400 -0.081 0.000 2.032 121 K HA -0.159 4.151 4.320 -0.016 0.000 0.209 121 K C 2.006 178.519 176.600 -0.145 0.000 1.048 121 K CA 1.949 58.180 56.287 -0.094 0.000 0.927 121 K CB -0.177 32.274 32.500 -0.081 0.000 0.712 121 K HN 0.104 nan 8.250 nan 0.000 0.441 122 T N 0.778 115.188 114.554 -0.240 0.000 2.708 122 T HA -0.133 4.207 4.350 -0.016 0.000 0.266 122 T C 1.789 176.310 174.700 -0.297 0.000 1.037 122 T CA 1.365 63.244 62.100 -0.368 0.000 1.146 122 T CB -0.275 68.119 68.868 -0.790 0.000 0.865 122 T HN 0.107 nan 8.240 nan 0.000 0.435 123 V N 1.430 121.197 119.914 -0.244 0.000 2.490 123 V HA -0.151 3.960 4.120 -0.016 0.000 0.250 123 V C 2.533 178.577 176.094 -0.083 0.000 1.061 123 V CA 1.643 63.881 62.300 -0.104 0.000 1.064 123 V CB -0.426 31.393 31.823 -0.006 0.000 0.670 123 V HN 0.381 nan 8.190 nan 0.000 0.461 124 R N -0.380 120.067 120.500 -0.089 0.000 2.075 124 R HA -0.178 4.152 4.340 -0.016 0.000 0.232 124 R C 2.347 178.596 176.300 -0.085 0.000 1.126 124 R CA 1.817 57.868 56.100 -0.081 0.000 0.963 124 R CB -0.330 29.927 30.300 -0.072 0.000 0.858 124 R HN 0.635 nan 8.270 nan 0.000 0.435 125 E N 0.721 120.867 120.200 -0.090 0.000 2.110 125 E HA -0.188 4.152 4.350 -0.016 0.000 0.193 125 E C 1.947 178.507 176.600 -0.067 0.000 0.988 125 E CA 1.107 57.461 56.400 -0.077 0.000 0.804 125 E CB 0.076 29.725 29.700 -0.085 0.000 0.745 125 E HN 0.258 nan 8.360 nan 0.000 0.458 126 M N 0.030 119.586 119.600 -0.074 0.000 2.159 126 M HA -0.141 4.329 4.480 -0.016 0.000 0.263 126 M C 2.374 178.651 176.300 -0.039 0.000 1.063 126 M CA 1.530 56.801 55.300 -0.049 0.000 1.110 126 M CB -0.074 32.503 32.600 -0.038 0.000 1.374 126 M HN 0.189 nan 8.290 nan 0.000 0.411 127 A N 0.169 122.953 122.820 -0.060 0.000 1.898 127 A HA -0.179 4.131 4.320 -0.016 0.000 0.216 127 A C 2.138 179.662 177.584 -0.099 0.000 1.181 127 A CA 1.755 53.741 52.037 -0.085 0.000 0.620 127 A CB -0.597 18.323 19.000 -0.133 0.000 0.819 127 A HN 0.432 nan 8.150 nan 0.000 0.442 128 K N -0.247 120.098 120.400 -0.091 0.000 2.057 128 K HA -0.098 4.213 4.320 -0.016 0.000 0.207 128 K C 1.783 178.399 176.600 0.026 0.000 1.049 128 K CA 1.594 57.851 56.287 -0.050 0.000 0.931 128 K CB -0.313 32.161 32.500 -0.043 0.000 0.714 128 K HN 0.504 nan 8.250 nan 0.000 0.440 129 I N 0.511 121.083 120.570 0.004 0.000 2.286 129 I HA -0.194 3.967 4.170 -0.016 0.000 0.248 129 I C 2.384 178.515 176.117 0.023 0.000 1.115 129 I CA 1.314 62.619 61.300 0.009 0.000 1.392 129 I CB -0.470 37.523 38.000 -0.012 0.000 1.065 129 I HN 0.376 nan 8.210 nan 0.000 0.418 130 G N 0.403 109.227 108.800 0.039 0.000 2.422 130 G HA2 -0.243 3.707 3.960 -0.016 0.000 0.218 130 G HA3 -0.243 3.707 3.960 -0.016 0.000 0.218 130 G C 1.480 176.433 174.900 0.089 0.000 1.146 130 G CA 0.422 45.549 45.100 0.045 0.000 0.769 130 G HN 0.200 nan 8.290 nan 0.000 0.547 131 F N 0.916 120.805 119.950 -0.102 0.000 2.259 131 F HA 0.104 4.617 4.527 -0.024 0.000 0.298 131 F C 2.498 178.241 175.800 -0.095 0.000 1.088 131 F CA 0.858 58.806 58.000 -0.088 0.000 1.358 131 F CB -0.268 38.760 39.000 0.047 0.000 1.040 131 F HN 0.288 nan 8.300 nan 0.000 0.505 132 E N -0.079 120.185 120.200 0.108 0.000 2.077 132 E HA -0.230 4.111 4.350 -0.016 0.000 0.193 132 E C 2.205 178.779 176.600 -0.043 0.000 0.989 132 E CA 1.240 57.661 56.400 0.034 0.000 0.800 132 E CB -0.108 29.609 29.700 0.030 0.000 0.746 132 E HN 0.331 nan 8.360 nan 0.000 0.452 133 M N -0.204 119.350 119.600 -0.077 0.000 2.279 133 M HA -0.116 4.355 4.480 -0.016 0.000 0.264 133 M C 2.186 178.360 176.300 -0.209 0.000 1.062 133 M CA 1.363 56.592 55.300 -0.118 0.000 1.099 133 M CB 0.031 32.566 32.600 -0.108 0.000 1.394 133 M HN -0.004 nan 8.290 nan 0.000 0.426 134 R N -0.424 119.856 120.500 -0.368 0.000 2.223 134 R HA 0.131 4.462 4.340 -0.016 0.000 0.198 134 R C 1.094 177.140 176.300 -0.423 0.000 0.984 134 R CA 0.629 56.336 56.100 -0.655 0.000 1.018 134 R CB 0.188 29.555 30.300 -1.555 0.000 0.945 134 R HN 0.518 nan 8.270 nan 0.000 0.479 135 G N 0.613 109.293 108.800 -0.199 0.000 2.182 135 G HA2 -0.189 3.761 3.960 -0.016 0.000 0.248 135 G HA3 -0.189 3.761 3.960 -0.016 0.000 0.248 135 G C -0.745 174.272 174.900 0.195 0.000 1.042 135 G CA -0.243 44.865 45.100 0.012 0.000 0.775 135 G HN 0.120 nan 8.290 nan 0.000 0.501 136 W N 0.529 121.724 121.300 -0.174 0.000 2.417 136 W HA 0.641 5.289 4.660 -0.021 0.000 0.317 136 W C 0.555 177.040 176.519 -0.057 0.000 1.121 136 W CA -2.044 55.142 57.345 -0.265 0.000 1.208 136 W CB 0.731 29.739 29.460 -0.754 0.000 1.253 136 W HN 0.305 nan 8.180 nan 0.000 0.533 137 E N 1.777 122.096 120.200 0.198 0.000 2.360 137 E HA 0.187 4.528 4.350 -0.016 0.000 0.269 137 E C -0.932 175.863 176.600 0.326 0.000 1.022 137 E CA -0.492 56.027 56.400 0.199 0.000 0.887 137 E CB 0.752 30.509 29.700 0.096 0.000 0.990 137 E HN 0.310 nan 8.360 nan 0.000 0.426 138 L N 4.459 125.863 121.223 0.302 0.000 2.289 138 L HA 0.191 4.521 4.340 -0.016 0.000 0.285 138 L C 0.279 177.230 176.870 0.135 0.000 1.049 138 L CA 0.287 55.287 54.840 0.267 0.000 0.804 138 L CB 1.472 43.620 42.059 0.148 0.000 1.195 138 L HN 0.684 nan 8.230 nan 0.000 0.428 139 D N 3.072 123.539 120.400 0.112 0.000 2.214 139 D HA 0.100 4.730 4.640 -0.016 0.000 0.217 139 D C 0.116 176.428 176.300 0.020 0.000 0.973 139 D CA 0.948 54.984 54.000 0.059 0.000 0.880 139 D CB 0.470 41.304 40.800 0.058 0.000 1.031 139 D HN 0.642 nan 8.370 nan 0.000 0.468 140 R N -1.364 119.130 120.500 -0.010 0.000 2.774 140 R HA 0.456 4.786 4.340 -0.016 0.000 0.279 140 R C -1.623 174.627 176.300 -0.084 0.000 1.022 140 R CA -0.774 55.304 56.100 -0.037 0.000 0.855 140 R CB 0.255 30.543 30.300 -0.020 0.000 1.279 140 R HN -0.042 nan 8.270 nan 0.000 0.485 141 I N 1.097 121.617 120.570 -0.083 0.000 2.436 141 I HA 0.345 4.505 4.170 -0.016 0.000 0.289 141 I C -0.458 175.621 176.117 -0.064 0.000 1.010 141 I CA -0.760 60.477 61.300 -0.105 0.000 1.098 141 I CB 2.191 40.119 38.000 -0.120 0.000 1.266 141 I HN 0.515 nan 8.210 nan 0.000 0.434 142 E N 4.844 125.011 120.200 -0.054 0.000 2.179 142 E HA 0.628 4.969 4.350 -0.016 0.000 0.275 142 E C -0.911 175.670 176.600 -0.031 0.000 0.945 142 E CA -0.515 55.866 56.400 -0.032 0.000 0.792 142 E CB 2.293 31.981 29.700 -0.019 0.000 1.125 142 E HN 0.682 nan 8.360 nan 0.000 0.397 143 S N 1.943 117.629 115.700 -0.022 0.000 2.596 143 S HA 0.776 5.236 4.470 -0.016 0.000 0.270 143 S C -0.752 173.843 174.600 -0.008 0.000 1.155 143 S CA -0.976 57.213 58.200 -0.019 0.000 0.827 143 S CB 1.121 64.306 63.200 -0.026 0.000 1.130 143 S HN 0.561 nan 8.310 nan 0.000 0.467 144 I N -2.063 118.505 120.570 -0.004 0.000 2.913 144 I HA 0.986 5.146 4.170 -0.016 0.000 0.302 144 I C -0.849 175.274 176.117 0.010 0.000 1.246 144 I CA -1.290 60.013 61.300 0.004 0.000 1.010 144 I CB 1.524 39.528 38.000 0.007 0.000 1.259 144 I HN 1.086 nan 8.210 nan 0.000 0.434 145 A N 3.394 126.226 122.820 0.021 0.000 2.566 145 A HA 0.932 5.242 4.320 -0.016 0.000 0.292 145 A C -1.692 175.919 177.584 0.044 0.000 1.112 145 A CA -0.750 51.308 52.037 0.035 0.000 0.707 145 A CB 2.168 21.193 19.000 0.042 0.000 1.302 145 A HN 1.205 nan 8.150 nan 0.000 0.409 146 V N 0.383 120.333 119.914 0.059 0.000 3.012 146 V HA 0.708 4.819 4.120 -0.016 0.000 0.307 146 V C -1.346 174.801 176.094 0.088 0.000 1.166 146 V CA -0.274 62.070 62.300 0.073 0.000 0.974 146 V CB 2.017 33.892 31.823 0.087 0.000 1.040 146 V HN 1.223 nan 8.190 nan 0.000 0.428 147 E N 4.109 124.365 120.200 0.092 0.000 2.336 147 E HA 0.691 5.031 4.350 -0.016 0.000 0.267 147 E C -1.605 175.084 176.600 0.148 0.000 0.906 147 E CA -0.875 55.587 56.400 0.103 0.000 0.781 147 E CB 2.642 32.383 29.700 0.068 0.000 1.261 147 E HN 0.843 nan 8.360 nan 0.000 0.436 148 H N 0.040 119.131 119.070 0.036 0.000 2.856 148 H HA 0.321 4.869 4.556 -0.015 0.000 0.355 148 H C -1.541 173.803 175.328 0.025 0.000 1.079 148 H CA -0.437 55.630 56.048 0.032 0.000 1.240 148 H CB 2.293 32.078 29.762 0.039 0.000 1.701 148 H HN 0.492 nan 8.280 nan 0.000 0.527 149 T N 5.218 119.547 114.554 -0.376 0.000 2.738 149 T HA 0.224 4.564 4.350 -0.016 0.000 0.298 149 T C -0.194 174.353 174.700 -0.255 0.000 0.962 149 T CA -0.616 61.359 62.100 -0.208 0.000 0.972 149 T CB 0.444 69.219 68.868 -0.156 0.000 0.928 149 T HN 0.358 nan 8.240 nan 0.000 0.474 150 V N 4.763 124.681 119.914 0.006 0.000 2.599 150 V HA 0.024 4.134 4.120 -0.016 0.000 0.300 150 V C 1.313 177.427 176.094 0.032 0.000 1.034 150 V CA 0.524 62.885 62.300 0.101 0.000 1.115 150 V CB 0.392 32.285 31.823 0.116 0.000 0.934 150 V HN 0.920 nan 8.190 nan 0.000 0.485 151 E N 3.265 123.499 120.200 0.057 0.000 2.110 151 E HA 0.027 4.368 4.350 -0.016 0.000 0.193 151 E C 1.592 178.214 176.600 0.037 0.000 0.950 151 E CA 0.434 56.851 56.400 0.028 0.000 0.840 151 E CB 0.493 30.210 29.700 0.028 0.000 0.809 151 E HN 0.666 nan 8.360 nan 0.000 0.465 152 K N -0.749 119.683 120.400 0.054 0.000 2.606 152 K HA 0.186 4.497 4.320 -0.016 0.000 0.199 152 K C -0.884 175.742 176.600 0.044 0.000 1.403 152 K CA -0.019 56.291 56.287 0.039 0.000 1.011 152 K CB 1.007 33.525 32.500 0.030 0.000 1.623 152 K HN -0.044 nan 8.250 nan 0.000 0.512 153 L N 0.999 122.256 121.223 0.056 0.000 2.661 153 L HA 0.559 4.889 4.340 -0.016 0.000 0.263 153 L C -1.236 175.659 176.870 0.042 0.000 0.956 153 L CA -0.255 54.611 54.840 0.044 0.000 0.918 153 L CB 1.525 43.597 42.059 0.022 0.000 1.280 153 L HN 0.187 nan 8.230 nan 0.000 0.416 154 G N 2.182 111.008 108.800 0.044 0.000 2.630 154 G HA2 0.692 4.642 3.960 -0.016 0.000 0.296 154 G HA3 0.692 4.642 3.960 -0.016 0.000 0.296 154 G C -1.672 173.153 174.900 -0.125 0.000 1.285 154 G CA -0.560 44.488 45.100 -0.087 0.000 0.958 154 G HN 0.788 nan 8.290 nan 0.000 0.479 155 C N 0.329 119.465 119.300 -0.274 0.000 2.535 155 C HA 0.864 5.314 4.460 -0.016 0.000 0.319 155 C C 0.124 175.054 174.990 -0.099 0.000 1.171 155 C CA -0.063 58.897 59.018 -0.098 0.000 1.394 155 C CB 0.293 28.007 27.740 -0.042 0.000 1.990 155 C HN 1.198 nan 8.230 nan 0.000 0.466 156 A N 4.695 127.548 122.820 0.054 0.000 2.330 156 A HA 0.887 5.198 4.320 -0.016 0.000 0.327 156 A C -1.188 176.539 177.584 0.239 0.000 1.155 156 A CA -0.361 51.745 52.037 0.115 0.000 0.803 156 A CB 0.786 19.851 19.000 0.108 0.000 1.208 156 A HN 1.324 nan 8.150 nan 0.000 0.477 157 F N 1.787 121.766 119.950 0.048 0.000 2.581 157 F HA 0.704 5.220 4.527 -0.018 0.000 0.311 157 F C -0.387 175.451 175.800 0.063 0.000 1.113 157 F CA -0.202 57.842 58.000 0.073 0.000 0.935 157 F CB 1.811 40.812 39.000 0.003 0.000 1.232 157 F HN 0.877 nan 8.300 nan 0.000 0.445 158 A N 3.958 126.400 122.820 -0.629 0.000 2.486 158 A HA 0.998 5.309 4.320 -0.016 0.000 0.300 158 A C -1.719 175.455 177.584 -0.683 0.000 1.048 158 A CA -0.073 51.677 52.037 -0.478 0.000 0.696 158 A CB 1.386 20.288 19.000 -0.163 0.000 1.278 158 A HN 1.760 nan 8.150 nan 0.000 0.405 159 A N 0.356 122.917 122.820 -0.432 0.000 2.609 159 A HA 0.930 5.241 4.320 -0.016 0.000 0.291 159 A C -0.616 176.941 177.584 -0.045 0.000 1.096 159 A CA -0.003 51.900 52.037 -0.223 0.000 0.684 159 A CB 1.285 20.163 19.000 -0.204 0.000 1.282 159 A HN 2.494 nan 8.150 nan 0.000 0.412 160 A N 0.483 123.315 122.820 0.021 0.000 2.323 160 A HA 0.749 5.059 4.320 -0.016 0.000 0.305 160 A C -0.010 177.621 177.584 0.078 0.000 1.275 160 A CA 0.212 52.274 52.037 0.041 0.000 0.804 160 A CB 0.385 19.404 19.000 0.032 0.000 1.152 160 A HN 2.283 nan 8.150 nan 0.000 0.487 161 A N 2.792 125.661 122.820 0.082 0.000 2.274 161 A HA 0.658 4.969 4.320 -0.016 0.000 0.309 161 A C -0.630 177.026 177.584 0.120 0.000 1.226 161 A CA -0.347 51.752 52.037 0.103 0.000 0.853 161 A CB 0.067 19.112 19.000 0.076 0.000 1.146 161 A HN 0.713 nan 8.150 nan 0.000 0.518 162 L N 3.179 124.488 121.223 0.144 0.000 2.276 162 L HA 0.490 4.820 4.340 -0.016 0.000 0.286 162 L C 0.214 177.242 176.870 0.264 0.000 1.061 162 L CA 0.319 55.233 54.840 0.124 0.000 0.807 162 L CB 0.434 42.530 42.059 0.062 0.000 1.177 162 L HN 0.888 nan 8.230 nan 0.000 0.429 163 W N 2.651 123.864 121.300 -0.145 0.000 3.488 163 W HA 0.408 5.049 4.660 -0.032 0.000 0.397 163 W C -1.482 174.825 176.519 -0.354 0.000 1.072 163 W CA -0.625 56.638 57.345 -0.136 0.000 1.145 163 W CB 1.419 30.910 29.460 0.053 0.000 1.518 163 W HN 0.182 nan 8.180 nan 0.000 0.620 164 Y N 2.018 122.037 120.300 -0.467 0.000 2.499 164 Y HA 0.319 4.863 4.550 -0.011 0.000 0.347 164 Y C 0.529 176.365 175.900 -0.107 0.000 0.987 164 Y CA -0.963 56.923 58.100 -0.356 0.000 1.044 164 Y CB 1.890 39.990 38.460 -0.600 0.000 1.245 164 Y HN -0.052 nan 8.280 nan 0.000 0.461 165 K N 0.000 120.452 120.400 0.087 0.000 2.780 165 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 165 K CA 0.000 56.335 56.287 0.080 0.000 0.838 165 K CB 0.000 32.530 32.500 0.050 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543