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 3k9i_1_A DATA FIRST_RESID 54 DATA SEQUENCE AQAVPYYEKA IASGLQGKDL AECYLGLGST FRTLGEYRKA EAVLANGVKQ DATA SEQUENCE FPNHQALRVF YAXVLYNLGR YEQGVELLLK IIAETSDDET IQSYKQAILF DATA SEQUENCE YADKLDETWK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 54 A C 0.000 177.583 177.584 -0.002 0.000 1.274 54 A CA 0.000 52.041 52.037 0.006 0.000 0.836 54 A CB 0.000 19.014 19.000 0.023 0.000 0.831 55 Q N 1.011 120.801 119.800 -0.016 0.000 2.247 55 Q HA 0.448 4.789 4.340 0.002 0.000 0.234 55 Q C 1.215 177.201 176.000 -0.023 0.000 0.899 55 Q CA 0.790 56.584 55.803 -0.015 0.000 0.951 55 Q CB 0.343 29.070 28.738 -0.018 0.000 1.057 55 Q HN 0.971 nan 8.270 nan 0.000 0.444 56 A N -0.764 122.043 122.820 -0.021 0.000 2.267 56 A HA 0.079 4.401 4.320 0.002 0.000 0.213 56 A C 1.680 179.290 177.584 0.044 0.000 1.192 56 A CA 0.123 52.144 52.037 -0.026 0.000 0.851 56 A CB 0.179 19.178 19.000 -0.003 0.000 0.881 56 A HN 0.279 nan 8.150 nan 0.000 0.494 57 V N 1.184 121.088 119.914 -0.016 0.000 2.261 57 V HA -0.153 3.968 4.120 0.002 0.000 0.246 57 V C -0.205 175.882 176.094 -0.011 0.000 1.047 57 V CA 2.545 64.789 62.300 -0.095 0.000 1.015 57 V CB -1.553 30.145 31.823 -0.208 0.000 0.642 57 V HN 0.384 nan 8.190 nan 0.000 0.446 58 P HA -0.211 nan 4.420 nan 0.000 0.216 58 P C 1.596 178.888 177.300 -0.014 0.000 1.150 58 P CA 1.599 64.704 63.100 0.007 0.000 0.837 58 P CB -0.165 31.543 31.700 0.014 0.000 0.786 59 Y N -0.565 119.661 120.300 -0.124 0.000 2.114 59 Y HA -0.269 4.282 4.550 0.002 0.000 0.284 59 Y C 2.182 177.974 175.900 -0.181 0.000 1.143 59 Y CA 1.674 59.651 58.100 -0.205 0.000 1.135 59 Y CB -1.176 37.063 38.460 -0.368 0.000 0.980 59 Y HN -0.142 nan 8.280 nan 0.000 0.499 60 Y N 0.763 120.963 120.300 -0.167 0.000 2.242 60 Y HA -0.136 4.416 4.550 0.003 0.000 0.291 60 Y C 2.504 178.248 175.900 -0.259 0.000 1.137 60 Y CA 1.586 59.531 58.100 -0.258 0.000 1.181 60 Y CB -0.717 37.674 38.460 -0.115 0.000 0.989 60 Y HN 0.252 nan 8.280 nan 0.000 0.527 61 E N 0.289 120.478 120.200 -0.018 0.000 2.012 61 E HA -0.239 4.112 4.350 0.002 0.000 0.197 61 E C 2.131 178.677 176.600 -0.090 0.000 1.007 61 E CA 1.648 58.029 56.400 -0.031 0.000 0.816 61 E CB -0.106 29.599 29.700 0.008 0.000 0.762 61 E HN 0.374 nan 8.360 nan 0.000 0.451 62 K N 0.246 120.574 120.400 -0.120 0.000 2.044 62 K HA -0.227 4.094 4.320 0.002 0.000 0.210 62 K C 2.193 178.680 176.600 -0.188 0.000 1.049 62 K CA 1.242 57.447 56.287 -0.136 0.000 0.927 62 K CB -0.276 32.141 32.500 -0.139 0.000 0.713 62 K HN 0.105 nan 8.250 nan 0.000 0.443 63 A N 1.508 124.140 122.820 -0.313 0.000 1.892 63 A HA -0.207 4.115 4.320 0.002 0.000 0.218 63 A C 2.171 179.633 177.584 -0.203 0.000 1.188 63 A CA 1.617 53.461 52.037 -0.323 0.000 0.631 63 A CB -0.664 18.040 19.000 -0.495 0.000 0.822 63 A HN 0.216 nan 8.150 nan 0.000 0.447 64 I N -0.138 120.315 120.570 -0.196 0.000 2.202 64 I HA -0.160 4.011 4.170 0.002 0.000 0.242 64 I C 1.930 177.977 176.117 -0.117 0.000 1.091 64 I CA 0.781 61.961 61.300 -0.201 0.000 1.368 64 I CB -0.289 37.548 38.000 -0.271 0.000 1.058 64 I HN 0.293 nan 8.210 nan 0.000 0.410 65 A N 1.223 123.992 122.820 -0.085 0.000 3.076 65 A HA 0.338 4.659 4.320 0.002 0.000 0.269 65 A C -0.048 177.503 177.584 -0.054 0.000 1.916 65 A CA 0.687 52.694 52.037 -0.049 0.000 1.492 65 A CB -0.718 18.262 19.000 -0.035 0.000 1.000 65 A HN 0.338 nan 8.150 nan 0.000 0.615 66 S N -1.114 114.556 115.700 -0.050 0.000 2.715 66 S HA 0.396 4.868 4.470 0.002 0.000 0.290 66 S C 0.110 174.689 174.600 -0.034 0.000 1.008 66 S CA -0.507 57.666 58.200 -0.045 0.000 0.850 66 S CB 0.206 63.367 63.200 -0.065 0.000 1.059 66 S HN 1.411 nan 8.310 nan 0.000 0.455 67 G N 1.189 109.977 108.800 -0.020 0.000 2.178 67 G HA2 0.397 4.359 3.960 0.002 0.000 0.244 67 G HA3 0.397 4.359 3.960 0.002 0.000 0.244 67 G C -0.742 174.153 174.900 -0.008 0.000 1.213 67 G CA 0.455 45.551 45.100 -0.006 0.000 0.912 67 G HN 0.630 nan 8.290 nan 0.000 0.474 68 L N 1.779 123.008 121.223 0.011 0.000 2.591 68 L HA 0.336 4.677 4.340 0.002 0.000 0.257 68 L C -0.724 176.194 176.870 0.079 0.000 0.935 68 L CA -0.929 53.923 54.840 0.019 0.000 0.873 68 L CB 2.216 44.260 42.059 -0.025 0.000 1.397 68 L HN 0.512 nan 8.230 nan 0.000 0.414 69 Q N 0.661 120.517 119.800 0.094 0.000 3.353 69 Q HA 0.464 4.805 4.340 0.002 0.000 0.302 69 Q C 0.803 176.916 176.000 0.188 0.000 0.991 69 Q CA -0.048 55.853 55.803 0.163 0.000 0.827 69 Q CB 0.174 28.976 28.738 0.106 0.000 1.694 69 Q HN 0.725 nan 8.270 nan 0.000 0.458 70 G N 1.463 110.389 108.800 0.210 0.000 3.901 70 G HA2 -0.404 3.557 3.960 0.002 0.000 0.234 70 G HA3 -0.404 3.557 3.960 0.002 0.000 0.234 70 G C 1.135 175.945 174.900 -0.151 0.000 0.906 70 G CA 1.962 47.151 45.100 0.149 0.000 0.722 70 G HN 0.568 nan 8.290 nan 0.000 1.399 71 K N 0.183 120.538 120.400 -0.075 0.000 2.001 71 K HA -0.189 4.132 4.320 0.002 0.000 0.214 71 K C 2.336 178.860 176.600 -0.127 0.000 1.050 71 K CA 2.101 58.335 56.287 -0.089 0.000 0.934 71 K CB -0.459 32.029 32.500 -0.019 0.000 0.718 71 K HN 0.445 nan 8.250 nan 0.000 0.443 72 D N 1.076 121.437 120.400 -0.065 0.000 2.160 72 D HA -0.252 4.389 4.640 0.002 0.000 0.189 72 D C 1.948 178.197 176.300 -0.085 0.000 1.003 72 D CA 1.386 55.359 54.000 -0.045 0.000 0.846 72 D CB -0.567 40.226 40.800 -0.012 0.000 0.949 72 D HN 0.233 nan 8.370 nan 0.000 0.446 73 L N 0.597 121.763 121.223 -0.095 0.000 2.095 73 L HA 0.154 4.496 4.340 0.002 0.000 0.204 73 L C 2.225 178.988 176.870 -0.178 0.000 1.080 73 L CA 1.557 56.343 54.840 -0.090 0.000 0.759 73 L CB -1.013 41.134 42.059 0.147 0.000 0.914 73 L HN 0.024 nan 8.230 nan 0.000 0.439 74 A N -0.328 122.177 122.820 -0.524 0.000 1.884 74 A HA -0.302 4.019 4.320 0.002 0.000 0.219 74 A C 2.163 179.521 177.584 -0.377 0.000 1.197 74 A CA 2.289 53.880 52.037 -0.743 0.000 0.637 74 A CB -0.811 17.465 19.000 -1.207 0.000 0.827 74 A HN 0.628 nan 8.150 nan 0.000 0.450 75 E N -1.102 118.939 120.200 -0.265 0.000 2.204 75 E HA -0.154 4.197 4.350 0.002 0.000 0.194 75 E C 2.020 178.524 176.600 -0.160 0.000 0.989 75 E CA 1.085 57.393 56.400 -0.153 0.000 0.824 75 E CB -0.349 29.326 29.700 -0.041 0.000 0.756 75 E HN 0.757 nan 8.360 nan 0.000 0.477 76 C N 0.074 119.283 119.300 -0.152 0.000 2.475 76 C HA -0.051 4.411 4.460 0.002 0.000 0.279 76 C C 2.291 177.062 174.990 -0.365 0.000 1.322 76 C CA -0.065 58.844 59.018 -0.181 0.000 1.734 76 C CB -0.958 26.722 27.740 -0.100 0.000 2.005 76 C HN 0.403 nan 8.230 nan 0.000 0.495 77 Y N 1.216 121.400 120.300 -0.193 0.000 2.114 77 Y HA -0.166 4.385 4.550 0.003 0.000 0.284 77 Y C 2.445 178.193 175.900 -0.252 0.000 1.143 77 Y CA 1.374 59.377 58.100 -0.162 0.000 1.135 77 Y CB -1.022 37.402 38.460 -0.060 0.000 0.980 77 Y HN 0.214 nan 8.280 nan 0.000 0.499 78 L N -0.557 120.582 121.223 -0.141 0.000 1.989 78 L HA -0.190 4.151 4.340 0.002 0.000 0.211 78 L C 2.530 179.139 176.870 -0.434 0.000 1.071 78 L CA 1.908 56.586 54.840 -0.270 0.000 0.749 78 L CB -1.026 40.847 42.059 -0.309 0.000 0.890 78 L HN 0.345 nan 8.230 nan 0.000 0.431 79 G N 0.004 108.448 108.800 -0.593 0.000 2.553 79 G HA2 -0.364 3.597 3.960 0.002 0.000 0.218 79 G HA3 -0.364 3.597 3.960 0.002 0.000 0.218 79 G C 1.488 175.749 174.900 -1.065 0.000 1.195 79 G CA 1.145 45.645 45.100 -1.000 0.000 0.779 79 G HN 0.360 nan 8.290 nan 0.000 0.577 80 L N 1.764 122.354 121.223 -1.054 0.000 2.012 80 L HA 0.071 4.412 4.340 0.002 0.000 0.210 80 L C 2.896 179.632 176.870 -0.224 0.000 1.073 80 L CA 2.523 57.053 54.840 -0.517 0.000 0.748 80 L CB -1.208 40.698 42.059 -0.255 0.000 0.891 80 L HN 0.211 nan 8.230 nan 0.000 0.431 81 G N -1.863 106.899 108.800 -0.065 0.000 2.491 81 G HA2 -0.354 3.607 3.960 0.002 0.000 0.218 81 G HA3 -0.354 3.607 3.960 0.002 0.000 0.218 81 G C 1.735 176.717 174.900 0.136 0.000 1.180 81 G CA 1.077 46.258 45.100 0.135 0.000 0.774 81 G HN 0.479 nan 8.290 nan 0.000 0.562 82 S N -0.113 115.582 115.700 -0.008 0.000 2.370 82 S HA -0.144 4.327 4.470 0.002 0.000 0.226 82 S C 2.570 177.225 174.600 0.092 0.000 1.033 82 S CA 2.274 60.513 58.200 0.065 0.000 1.011 82 S CB -0.639 62.488 63.200 -0.122 0.000 0.852 82 S HN 0.458 nan 8.310 nan 0.000 0.457 83 T N 1.497 116.047 114.554 -0.006 0.000 2.684 83 T HA -0.062 4.289 4.350 0.002 0.000 0.267 83 T C 1.386 176.126 174.700 0.067 0.000 1.036 83 T CA 1.466 63.568 62.100 0.003 0.000 1.148 83 T CB -0.547 68.278 68.868 -0.072 0.000 0.863 83 T HN 0.370 nan 8.240 nan 0.000 0.436 84 F N 1.426 121.410 119.950 0.057 0.000 2.126 84 F HA 0.024 4.553 4.527 0.003 0.000 0.299 84 F C 2.596 178.418 175.800 0.037 0.000 1.096 84 F CA 0.595 58.619 58.000 0.041 0.000 1.255 84 F CB -0.550 38.480 39.000 0.050 0.000 0.997 84 F HN 0.010 nan 8.300 nan 0.000 0.479 85 R N -0.190 120.493 120.500 0.305 0.000 2.066 85 R HA -0.130 4.212 4.340 0.002 0.000 0.232 85 R C 2.037 178.480 176.300 0.239 0.000 1.131 85 R CA 2.003 58.293 56.100 0.317 0.000 0.955 85 R CB -0.582 29.936 30.300 0.364 0.000 0.851 85 R HN 0.195 nan 8.270 nan 0.000 0.432 86 T N 1.471 116.147 114.554 0.203 0.000 2.881 86 T HA -0.080 4.271 4.350 0.002 0.000 0.270 86 T C 1.674 176.428 174.700 0.090 0.000 1.068 86 T CA 0.784 62.977 62.100 0.155 0.000 1.131 86 T CB -0.046 68.903 68.868 0.135 0.000 0.871 86 T HN 0.185 nan 8.240 nan 0.000 0.479 87 L N 0.398 121.667 121.223 0.078 0.000 2.551 87 L HA 0.138 4.480 4.340 0.002 0.000 0.228 87 L C 1.973 178.801 176.870 -0.071 0.000 1.153 87 L CA 0.656 55.519 54.840 0.038 0.000 0.851 87 L CB -0.407 41.713 42.059 0.102 0.000 0.959 87 L HN 0.528 nan 8.230 nan 0.000 0.451 88 G N -0.693 107.971 108.800 -0.226 0.000 2.157 88 G HA2 -0.223 3.738 3.960 0.002 0.000 0.248 88 G HA3 -0.223 3.738 3.960 0.002 0.000 0.248 88 G C 0.232 174.649 174.900 -0.806 0.000 0.979 88 G CA -0.240 44.470 45.100 -0.650 0.000 0.650 88 G HN 0.305 nan 8.290 nan 0.000 0.529 89 E N 0.659 120.610 120.200 -0.415 0.000 2.201 89 E HA 0.367 4.719 4.350 0.002 0.000 0.272 89 E C 0.832 177.334 176.600 -0.162 0.000 1.228 89 E CA -0.668 55.579 56.400 -0.254 0.000 1.305 89 E CB -0.106 29.525 29.700 -0.114 0.000 1.381 89 E HN 0.510 nan 8.360 nan 0.000 0.475 90 Y N 0.565 120.864 120.300 -0.000 0.000 2.181 90 Y HA -0.147 4.404 4.550 0.002 0.000 0.288 90 Y C 2.298 178.179 175.900 -0.033 0.000 1.146 90 Y CA 0.964 59.064 58.100 -0.000 0.000 1.164 90 Y CB -0.244 38.205 38.460 -0.019 0.000 0.982 90 Y HN 0.211 nan 8.280 nan 0.000 0.515 91 R N 0.381 120.927 120.500 0.077 0.000 2.081 91 R HA -0.151 4.191 4.340 0.002 0.000 0.235 91 R C 2.167 178.428 176.300 -0.065 0.000 1.131 91 R CA 1.544 57.645 56.100 0.002 0.000 0.960 91 R CB -0.271 30.013 30.300 -0.027 0.000 0.856 91 R HN 0.349 nan 8.270 nan 0.000 0.436 92 K N 0.328 120.608 120.400 -0.200 0.000 2.057 92 K HA -0.093 4.228 4.320 0.002 0.000 0.207 92 K C 2.195 178.660 176.600 -0.225 0.000 1.049 92 K CA 1.350 57.379 56.287 -0.430 0.000 0.931 92 K CB -0.175 31.688 32.500 -1.062 0.000 0.714 92 K HN 0.138 nan 8.250 nan 0.000 0.440 93 A N 1.756 124.565 122.820 -0.018 0.000 1.908 93 A HA -0.236 4.085 4.320 0.002 0.000 0.218 93 A C 2.143 179.851 177.584 0.206 0.000 1.181 93 A CA 1.583 53.754 52.037 0.223 0.000 0.627 93 A CB -0.408 18.765 19.000 0.287 0.000 0.818 93 A HN 0.304 nan 8.150 nan 0.000 0.445 94 E N 0.140 120.437 120.200 0.160 0.000 2.051 94 E HA -0.151 4.200 4.350 0.002 0.000 0.192 94 E C 2.271 178.987 176.600 0.193 0.000 0.991 94 E CA 1.178 57.705 56.400 0.212 0.000 0.799 94 E CB -0.296 29.482 29.700 0.131 0.000 0.748 94 E HN 0.480 nan 8.360 nan 0.000 0.449 95 A N 0.916 123.791 122.820 0.092 0.000 1.851 95 A HA -0.184 4.137 4.320 0.002 0.000 0.216 95 A C 2.569 180.184 177.584 0.052 0.000 1.195 95 A CA 2.021 54.087 52.037 0.049 0.000 0.622 95 A CB -1.070 17.934 19.000 0.007 0.000 0.831 95 A HN 0.203 nan 8.150 nan 0.000 0.444 96 V N -0.005 119.973 119.914 0.108 0.000 2.282 96 V HA -0.293 3.829 4.120 0.002 0.000 0.249 96 V C 2.605 178.727 176.094 0.047 0.000 1.057 96 V CA 2.203 64.591 62.300 0.146 0.000 1.032 96 V CB -0.768 31.232 31.823 0.295 0.000 0.645 96 V HN 0.552 nan 8.190 nan 0.000 0.447 97 L N -0.385 120.898 121.223 0.100 0.000 2.072 97 L HA -0.068 4.274 4.340 0.002 0.000 0.205 97 L C 2.750 179.532 176.870 -0.146 0.000 1.079 97 L CA 1.247 56.125 54.840 0.064 0.000 0.752 97 L CB -0.826 41.393 42.059 0.266 0.000 0.906 97 L HN 0.345 nan 8.230 nan 0.000 0.436 98 A N 0.326 123.028 122.820 -0.198 0.000 1.903 98 A HA -0.309 4.012 4.320 0.002 0.000 0.219 98 A C 2.158 179.556 177.584 -0.310 0.000 1.191 98 A CA 2.337 54.128 52.037 -0.410 0.000 0.638 98 A CB -0.874 18.012 19.000 -0.190 0.000 0.823 98 A HN 0.494 nan 8.150 nan 0.000 0.451 99 N N -0.283 118.256 118.700 -0.267 0.000 2.120 99 N HA -0.142 4.600 4.740 0.002 0.000 0.188 99 N C 1.907 177.096 175.510 -0.535 0.000 1.024 99 N CA 1.571 54.398 53.050 -0.373 0.000 0.852 99 N CB -0.407 37.842 38.487 -0.398 0.000 1.003 99 N HN 0.460 nan 8.380 nan 0.000 0.424 100 G N 0.706 109.177 108.800 -0.549 0.000 2.421 100 G HA2 -0.156 3.805 3.960 0.002 0.000 0.216 100 G HA3 -0.156 3.805 3.960 0.002 0.000 0.216 100 G C 1.747 176.578 174.900 -0.116 0.000 1.171 100 G CA 0.831 45.727 45.100 -0.340 0.000 0.775 100 G HN 0.215 nan 8.290 nan 0.000 0.543 101 V N 1.465 121.279 119.914 -0.166 0.000 2.407 101 V HA -0.178 3.943 4.120 0.002 0.000 0.248 101 V C 2.681 178.699 176.094 -0.126 0.000 1.055 101 V CA 2.256 64.486 62.300 -0.116 0.000 1.049 101 V CB -0.444 31.249 31.823 -0.217 0.000 0.662 101 V HN 0.542 nan 8.190 nan 0.000 0.455 102 K N 0.172 120.454 120.400 -0.196 0.000 2.032 102 K HA -0.260 4.061 4.320 0.002 0.000 0.209 102 K C 2.145 178.627 176.600 -0.197 0.000 1.048 102 K CA 2.061 58.241 56.287 -0.178 0.000 0.927 102 K CB -0.212 32.175 32.500 -0.188 0.000 0.712 102 K HN 0.496 nan 8.250 nan 0.000 0.441 103 Q N -1.109 118.521 119.800 -0.285 0.000 2.245 103 Q HA -0.026 4.316 4.340 0.002 0.000 0.201 103 Q C -0.087 175.528 176.000 -0.641 0.000 0.955 103 Q CA 0.738 56.247 55.803 -0.490 0.000 0.870 103 Q CB 0.342 28.676 28.738 -0.673 0.000 0.945 103 Q HN 0.243 nan 8.270 nan 0.000 0.461 104 F N 0.170 120.094 119.950 -0.044 0.000 2.584 104 F HA 0.264 4.793 4.527 0.002 0.000 0.328 104 F C -1.799 174.021 175.800 0.034 0.000 1.407 104 F CA -2.149 55.862 58.000 0.018 0.000 1.145 104 F CB 1.250 40.270 39.000 0.033 0.000 1.440 104 F HN -0.057 nan 8.300 nan 0.000 0.580 105 P HA -0.155 nan 4.420 nan 0.000 0.221 105 P C 0.564 177.933 177.300 0.114 0.000 1.145 105 P CA 1.362 64.508 63.100 0.077 0.000 0.795 105 P CB 0.360 32.076 31.700 0.027 0.000 0.775 106 N N -1.516 117.274 118.700 0.150 0.000 2.398 106 N HA -0.057 4.685 4.740 0.002 0.000 0.188 106 N C 0.619 176.216 175.510 0.146 0.000 1.122 106 N CA 0.326 53.453 53.050 0.127 0.000 0.866 106 N CB -0.815 37.737 38.487 0.108 0.000 0.970 106 N HN 0.324 nan 8.380 nan 0.000 0.462 107 H N 2.470 121.603 119.070 0.105 0.000 2.908 107 H HA 0.151 4.708 4.556 0.002 0.000 0.269 107 H C 0.622 175.997 175.328 0.079 0.000 1.303 107 H CA -0.109 55.986 56.048 0.078 0.000 1.341 107 H CB 0.604 30.409 29.762 0.072 0.000 1.519 107 H HN -0.003 nan 8.280 nan 0.000 0.505 108 Q N 3.476 123.303 119.800 0.046 0.000 2.124 108 Q HA -0.090 4.252 4.340 0.002 0.000 0.202 108 Q C 2.206 178.314 176.000 0.180 0.000 0.977 108 Q CA 1.172 57.035 55.803 0.100 0.000 0.850 108 Q CB -0.297 28.465 28.738 0.040 0.000 0.901 108 Q HN 0.754 nan 8.270 nan 0.000 0.429 109 A N 1.141 124.076 122.820 0.193 0.000 1.892 109 A HA -0.183 4.139 4.320 0.002 0.000 0.218 109 A C 2.281 180.148 177.584 0.473 0.000 1.188 109 A CA 1.340 53.579 52.037 0.337 0.000 0.631 109 A CB -0.869 18.334 19.000 0.338 0.000 0.822 109 A HN 0.332 nan 8.150 nan 0.000 0.447 110 L N -1.154 120.359 121.223 0.484 0.000 2.079 110 L HA -0.239 4.103 4.340 0.002 0.000 0.210 110 L C 2.912 179.961 176.870 0.297 0.000 1.081 110 L CA 1.652 56.670 54.840 0.296 0.000 0.752 110 L CB -0.381 41.742 42.059 0.106 0.000 0.896 110 L HN 0.390 nan 8.230 nan 0.000 0.433 111 R N -1.007 119.647 120.500 0.256 0.000 2.075 111 R HA -0.123 4.219 4.340 0.002 0.000 0.232 111 R C 2.204 178.637 176.300 0.222 0.000 1.126 111 R CA 1.246 57.480 56.100 0.225 0.000 0.963 111 R CB -0.571 29.827 30.300 0.163 0.000 0.858 111 R HN 0.162 nan 8.270 nan 0.000 0.435 112 V N 0.763 120.784 119.914 0.178 0.000 2.252 112 V HA -0.277 3.845 4.120 0.002 0.000 0.249 112 V C 2.013 178.096 176.094 -0.019 0.000 1.056 112 V CA 1.928 64.254 62.300 0.044 0.000 1.022 112 V CB -0.567 31.237 31.823 -0.032 0.000 0.641 112 V HN 0.161 nan 8.190 nan 0.000 0.445 113 F N -1.252 118.773 119.950 0.125 0.000 2.134 113 F HA -0.172 4.356 4.527 0.002 0.000 0.299 113 F C 2.337 178.234 175.800 0.163 0.000 1.097 113 F CA 1.974 60.049 58.000 0.126 0.000 1.264 113 F CB -0.757 38.312 39.000 0.115 0.000 1.001 113 F HN 0.125 nan 8.300 nan 0.000 0.479 114 Y N 0.938 121.362 120.300 0.206 0.000 2.128 114 Y HA -0.072 4.479 4.550 0.002 0.000 0.284 114 Y C 1.884 177.830 175.900 0.077 0.000 1.154 114 Y CA 0.195 58.368 58.100 0.123 0.000 1.149 114 Y CB -1.065 37.450 38.460 0.092 0.000 0.976 114 Y HN -0.029 nan 8.280 nan 0.000 0.505 118 L N 0.079 121.144 121.223 -0.264 0.000 2.042 118 L HA -0.221 4.120 4.340 0.002 0.000 0.210 118 L C 2.424 179.129 176.870 -0.276 0.000 1.076 118 L CA 2.883 57.529 54.840 -0.324 0.000 0.749 118 L CB -0.592 41.252 42.059 -0.360 0.000 0.893 118 L HN 0.653 nan 8.230 nan 0.000 0.432 119 Y N 1.320 121.479 120.300 -0.235 0.000 2.081 119 Y HA -0.335 4.216 4.550 0.002 0.000 0.280 119 Y C 2.243 177.975 175.900 -0.280 0.000 1.163 119 Y CA 2.264 60.261 58.100 -0.171 0.000 1.135 119 Y CB -0.531 37.896 38.460 -0.055 0.000 0.970 119 Y HN 0.223 nan 8.280 nan 0.000 0.498 120 N N 0.026 118.459 118.700 -0.445 0.000 2.166 120 N HA -0.170 4.571 4.740 0.002 0.000 0.186 120 N C 1.551 176.601 175.510 -0.766 0.000 1.019 120 N CA 1.476 54.053 53.050 -0.788 0.000 0.856 120 N CB -0.297 37.428 38.487 -1.269 0.000 0.993 120 N HN 0.352 nan 8.380 nan 0.000 0.426 121 L N -0.499 120.395 121.223 -0.549 0.000 2.552 121 L HA 0.104 4.446 4.340 0.002 0.000 0.227 121 L C 1.192 177.773 176.870 -0.482 0.000 1.146 121 L CA 0.278 54.884 54.840 -0.390 0.000 0.858 121 L CB -0.256 41.647 42.059 -0.260 0.000 0.969 121 L HN 0.314 nan 8.230 nan 0.000 0.451 122 G N 0.421 108.755 108.800 -0.776 0.000 2.136 122 G HA2 -0.267 3.695 3.960 0.002 0.000 0.242 122 G HA3 -0.267 3.695 3.960 0.002 0.000 0.242 122 G C 0.345 174.581 174.900 -1.106 0.000 0.989 122 G CA -0.398 43.978 45.100 -1.207 0.000 0.682 122 G HN 0.344 nan 8.290 nan 0.000 0.522 123 R N 0.272 120.332 120.500 -0.734 0.000 3.956 123 R HA 0.365 4.706 4.340 0.002 0.000 0.237 123 R C 0.851 176.965 176.300 -0.311 0.000 1.552 123 R CA -0.464 55.390 56.100 -0.410 0.000 1.529 123 R CB -0.193 29.940 30.300 -0.278 0.000 1.376 123 R HN 0.460 nan 8.270 nan 0.000 0.733 124 Y N 0.716 120.963 120.300 -0.089 0.000 2.163 124 Y HA -0.196 4.355 4.550 0.002 0.000 0.288 124 Y C 2.440 178.321 175.900 -0.033 0.000 1.136 124 Y CA 1.048 59.121 58.100 -0.044 0.000 1.147 124 Y CB -0.134 38.306 38.460 -0.034 0.000 0.987 124 Y HN 0.383 nan 8.280 nan 0.000 0.509 125 E N 0.377 120.645 120.200 0.113 0.000 2.038 125 E HA -0.339 4.012 4.350 0.002 0.000 0.195 125 E C 2.268 178.881 176.600 0.021 0.000 1.000 125 E CA 1.597 58.028 56.400 0.052 0.000 0.803 125 E CB -0.159 29.554 29.700 0.023 0.000 0.750 125 E HN 0.575 nan 8.360 nan 0.000 0.448 126 Q N -0.568 119.227 119.800 -0.009 0.000 2.124 126 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 126 Q C 2.016 178.010 176.000 -0.010 0.000 0.977 126 Q CA 1.530 57.325 55.803 -0.014 0.000 0.850 126 Q CB -0.191 28.524 28.738 -0.039 0.000 0.901 126 Q HN 0.345 nan 8.270 nan 0.000 0.429 127 G N -0.191 108.597 108.800 -0.020 0.000 2.404 127 G HA2 -0.190 3.772 3.960 0.002 0.000 0.215 127 G HA3 -0.190 3.772 3.960 0.002 0.000 0.215 127 G C 1.401 176.316 174.900 0.026 0.000 1.174 127 G CA 0.842 45.938 45.100 -0.008 0.000 0.780 127 G HN 0.282 nan 8.290 nan 0.000 0.537 128 V N 1.146 121.087 119.914 0.046 0.000 2.392 128 V HA -0.215 3.907 4.120 0.002 0.000 0.249 128 V C 2.599 178.707 176.094 0.023 0.000 1.059 128 V CA 2.340 64.659 62.300 0.032 0.000 1.051 128 V CB -0.448 31.394 31.823 0.032 0.000 0.658 128 V HN 0.660 nan 8.190 nan 0.000 0.455 129 E N 0.056 120.270 120.200 0.024 0.000 2.058 129 E HA -0.283 4.068 4.350 0.002 0.000 0.194 129 E C 2.175 178.796 176.600 0.035 0.000 0.997 129 E CA 1.710 58.124 56.400 0.024 0.000 0.801 129 E CB -0.204 29.507 29.700 0.019 0.000 0.746 129 E HN 0.429 nan 8.360 nan 0.000 0.450 130 L N 0.775 122.024 121.223 0.043 0.000 2.093 130 L HA -0.075 4.266 4.340 0.002 0.000 0.208 130 L C 2.150 179.051 176.870 0.051 0.000 1.085 130 L CA 1.419 56.296 54.840 0.062 0.000 0.755 130 L CB -0.326 41.787 42.059 0.090 0.000 0.904 130 L HN 0.261 nan 8.230 nan 0.000 0.435 131 L N -1.683 119.560 121.223 0.034 0.000 2.109 131 L HA -0.181 4.160 4.340 0.002 0.000 0.207 131 L C 2.422 179.307 176.870 0.024 0.000 1.086 131 L CA 0.874 55.727 54.840 0.020 0.000 0.760 131 L CB -0.490 41.568 42.059 -0.002 0.000 0.910 131 L HN 0.241 nan 8.230 nan 0.000 0.437 132 L N -0.303 120.937 121.223 0.028 0.000 2.083 132 L HA -0.213 4.128 4.340 0.002 0.000 0.209 132 L C 2.629 179.528 176.870 0.048 0.000 1.083 132 L CA 1.371 56.233 54.840 0.037 0.000 0.752 132 L CB -0.456 41.628 42.059 0.042 0.000 0.899 132 L HN 0.212 nan 8.230 nan 0.000 0.433 133 K N 0.130 120.559 120.400 0.049 0.000 2.097 133 K HA -0.124 4.197 4.320 0.002 0.000 0.205 133 K C 2.078 178.709 176.600 0.051 0.000 1.050 133 K CA 1.231 57.549 56.287 0.053 0.000 0.938 133 K CB -0.153 32.378 32.500 0.052 0.000 0.718 133 K HN 0.260 nan 8.250 nan 0.000 0.442 134 I N 1.021 121.620 120.570 0.049 0.000 2.226 134 I HA -0.285 3.886 4.170 0.002 0.000 0.245 134 I C 2.209 178.350 176.117 0.040 0.000 1.100 134 I CA 1.209 62.537 61.300 0.046 0.000 1.374 134 I CB -0.232 37.796 38.000 0.046 0.000 1.057 134 I HN 0.098 nan 8.210 nan 0.000 0.413 135 I N 0.789 121.381 120.570 0.037 0.000 2.127 135 I HA -0.325 3.847 4.170 0.002 0.000 0.241 135 I C 2.814 178.959 176.117 0.046 0.000 1.075 135 I CA 1.572 62.894 61.300 0.036 0.000 1.334 135 I CB -0.570 37.449 38.000 0.033 0.000 1.040 135 I HN 0.183 nan 8.210 nan 0.000 0.405 136 A N 0.257 123.110 122.820 0.056 0.000 1.908 136 A HA -0.252 4.070 4.320 0.002 0.000 0.218 136 A C 2.170 179.786 177.584 0.053 0.000 1.181 136 A CA 2.042 54.117 52.037 0.064 0.000 0.627 136 A CB -0.599 18.445 19.000 0.074 0.000 0.818 136 A HN 0.492 nan 8.150 nan 0.000 0.445 137 E N -1.464 118.764 120.200 0.047 0.000 2.385 137 E HA -0.028 4.323 4.350 0.002 0.000 0.194 137 E C 1.517 178.138 176.600 0.035 0.000 1.013 137 E CA 1.158 57.583 56.400 0.041 0.000 0.866 137 E CB 0.152 29.877 29.700 0.041 0.000 0.832 137 E HN 0.792 nan 8.360 nan 0.000 0.500 138 T N -3.338 111.236 114.554 0.034 0.000 3.058 138 T HA 0.169 4.521 4.350 0.002 0.000 0.278 138 T C 0.541 175.256 174.700 0.025 0.000 0.974 138 T CA -0.494 61.622 62.100 0.027 0.000 0.893 138 T CB 0.625 69.508 68.868 0.024 0.000 1.138 138 T HN -0.103 nan 8.240 nan 0.000 0.529 139 S N 1.348 117.066 115.700 0.031 0.000 2.499 139 S HA 0.208 4.679 4.470 0.002 0.000 0.275 139 S C 0.929 175.546 174.600 0.029 0.000 1.257 139 S CA -0.496 57.722 58.200 0.030 0.000 1.050 139 S CB 0.396 63.619 63.200 0.037 0.000 0.937 139 S HN 0.272 nan 8.310 nan 0.000 0.490 140 D N 2.389 122.803 120.400 0.024 0.000 2.116 140 D HA -0.134 4.507 4.640 0.002 0.000 0.193 140 D C 0.580 176.896 176.300 0.027 0.000 0.998 140 D CA 1.049 55.062 54.000 0.022 0.000 0.836 140 D CB -0.328 40.483 40.800 0.018 0.000 0.951 140 D HN 0.711 nan 8.370 nan 0.000 0.449 141 D N 1.394 121.812 120.400 0.031 0.000 2.520 141 D HA -0.098 4.544 4.640 0.002 0.000 0.243 141 D C 0.982 177.309 176.300 0.046 0.000 1.160 141 D CA 0.308 54.330 54.000 0.036 0.000 0.877 141 D CB 0.924 41.748 40.800 0.039 0.000 1.150 141 D HN 0.153 nan 8.370 nan 0.000 0.494 142 E N 1.625 121.849 120.200 0.040 0.000 2.086 142 E HA -0.273 4.078 4.350 0.002 0.000 0.200 142 E C 1.962 178.599 176.600 0.063 0.000 1.012 142 E CA 2.239 58.663 56.400 0.040 0.000 0.812 142 E CB -0.073 29.646 29.700 0.032 0.000 0.743 142 E HN 0.760 nan 8.360 nan 0.000 0.453 143 T N -0.226 114.382 114.554 0.091 0.000 2.684 143 T HA -0.162 4.189 4.350 0.002 0.000 0.267 143 T C 2.012 176.856 174.700 0.241 0.000 1.036 143 T CA 1.231 63.432 62.100 0.169 0.000 1.148 143 T CB -0.443 68.518 68.868 0.154 0.000 0.863 143 T HN 0.095 nan 8.240 nan 0.000 0.436 144 I N 1.234 121.898 120.570 0.158 0.000 2.252 144 I HA -0.167 4.005 4.170 0.002 0.000 0.245 144 I C 3.132 179.338 176.117 0.148 0.000 1.102 144 I CA 1.521 62.917 61.300 0.161 0.000 1.385 144 I CB -0.447 37.609 38.000 0.095 0.000 1.064 144 I HN 0.365 nan 8.210 nan 0.000 0.414 145 Q N -0.138 119.717 119.800 0.092 0.000 2.135 145 Q HA -0.227 4.115 4.340 0.002 0.000 0.204 145 Q C 2.353 178.370 176.000 0.028 0.000 0.981 145 Q CA 1.861 57.699 55.803 0.058 0.000 0.856 145 Q CB -0.269 28.490 28.738 0.035 0.000 0.902 145 Q HN 0.414 nan 8.270 nan 0.000 0.425 146 S N -0.249 115.453 115.700 0.003 0.000 2.400 146 S HA -0.164 4.307 4.470 0.002 0.000 0.232 146 S C 1.209 175.647 174.600 -0.269 0.000 1.025 146 S CA 1.094 59.201 58.200 -0.155 0.000 0.993 146 S CB -0.080 62.979 63.200 -0.235 0.000 0.808 146 S HN 0.463 nan 8.310 nan 0.000 0.478 147 Y N 1.132 121.462 120.300 0.051 0.000 2.485 147 Y HA 0.388 4.939 4.550 0.002 0.000 0.260 147 Y C 1.752 177.700 175.900 0.080 0.000 1.173 147 Y CA -0.141 58.002 58.100 0.073 0.000 1.252 147 Y CB -0.016 38.495 38.460 0.085 0.000 1.123 147 Y HN 0.222 nan 8.280 nan 0.000 0.524 148 K N 0.419 120.909 120.400 0.151 0.000 2.052 148 K HA -0.303 4.018 4.320 0.002 0.000 0.215 148 K C 1.820 178.491 176.600 0.119 0.000 1.053 148 K CA 2.061 58.419 56.287 0.119 0.000 0.934 148 K CB 0.094 32.637 32.500 0.071 0.000 0.717 148 K HN 0.215 nan 8.250 nan 0.000 0.450 149 Q N -0.172 119.681 119.800 0.089 0.000 2.079 149 Q HA -0.093 4.248 4.340 0.002 0.000 0.200 149 Q C 2.181 178.253 176.000 0.121 0.000 0.974 149 Q CA 1.567 57.415 55.803 0.076 0.000 0.840 149 Q CB -0.441 28.308 28.738 0.019 0.000 0.898 149 Q HN 0.486 nan 8.270 nan 0.000 0.430 150 A N 0.885 123.807 122.820 0.171 0.000 1.883 150 A HA -0.178 4.144 4.320 0.002 0.000 0.217 150 A C 2.216 180.009 177.584 0.349 0.000 1.186 150 A CA 1.352 53.549 52.037 0.267 0.000 0.624 150 A CB -0.727 18.537 19.000 0.440 0.000 0.822 150 A HN 0.315 nan 8.150 nan 0.000 0.444 151 I N -0.401 120.347 120.570 0.296 0.000 2.142 151 I HA -0.259 3.912 4.170 0.002 0.000 0.240 151 I C 2.384 178.613 176.117 0.186 0.000 1.078 151 I CA 1.207 62.654 61.300 0.245 0.000 1.343 151 I CB -0.382 37.722 38.000 0.173 0.000 1.046 151 I HN 0.278 nan 8.210 nan 0.000 0.405 152 L N -0.308 121.005 121.223 0.151 0.000 2.129 152 L HA -0.259 4.082 4.340 0.002 0.000 0.212 152 L C 2.549 179.489 176.870 0.118 0.000 1.087 152 L CA 1.423 56.332 54.840 0.115 0.000 0.757 152 L CB -0.579 41.541 42.059 0.102 0.000 0.896 152 L HN 0.275 nan 8.230 nan 0.000 0.434 153 F N -0.461 119.465 119.950 -0.040 0.000 2.163 153 F HA -0.197 4.331 4.527 0.002 0.000 0.297 153 F C 2.200 177.916 175.800 -0.140 0.000 1.094 153 F CA 1.258 59.175 58.000 -0.138 0.000 1.290 153 F CB -0.346 38.485 39.000 -0.282 0.000 1.017 153 F HN -0.075 nan 8.300 nan 0.000 0.483 154 Y N 0.488 120.724 120.300 -0.106 0.000 2.373 154 Y HA 0.099 4.651 4.550 0.002 0.000 0.293 154 Y C 2.578 178.359 175.900 -0.198 0.000 1.129 154 Y CA 0.606 58.554 58.100 -0.254 0.000 1.226 154 Y CB -1.346 37.078 38.460 -0.060 0.000 1.000 154 Y HN 0.179 nan 8.280 nan 0.000 0.549 155 A N 0.578 123.414 122.820 0.027 0.000 1.958 155 A HA -0.238 4.083 4.320 0.002 0.000 0.221 155 A C 1.530 179.096 177.584 -0.029 0.000 1.178 155 A CA 2.247 54.291 52.037 0.011 0.000 0.642 155 A CB -0.699 18.318 19.000 0.030 0.000 0.816 155 A HN 0.517 nan 8.150 nan 0.000 0.453 156 D N -2.157 118.198 120.400 -0.076 0.000 2.424 156 D HA 0.168 4.809 4.640 0.002 0.000 0.220 156 D C 0.512 176.748 176.300 -0.107 0.000 1.150 156 D CA 0.075 54.032 54.000 -0.070 0.000 0.831 156 D CB 0.004 40.773 40.800 -0.050 0.000 0.981 156 D HN 0.437 nan 8.370 nan 0.000 0.500 157 K N 0.037 120.350 120.400 -0.143 0.000 2.589 157 K HA 0.294 4.616 4.320 0.002 0.000 0.198 157 K C 1.410 177.942 176.600 -0.113 0.000 1.114 157 K CA -0.129 56.058 56.287 -0.167 0.000 1.070 157 K CB 0.892 33.185 32.500 -0.344 0.000 0.860 157 K HN -0.051 nan 8.250 nan 0.000 0.536 158 L N 0.966 122.142 121.223 -0.078 0.000 2.079 158 L HA -0.220 4.121 4.340 0.002 0.000 0.210 158 L C 1.003 177.818 176.870 -0.092 0.000 1.081 158 L CA 1.313 56.106 54.840 -0.077 0.000 0.752 158 L CB -0.174 41.851 42.059 -0.057 0.000 0.896 158 L HN 0.213 nan 8.230 nan 0.000 0.433 159 D N -0.599 119.757 120.400 -0.073 0.000 2.378 159 D HA -0.028 4.613 4.640 0.002 0.000 0.227 159 D C 0.715 176.969 176.300 -0.076 0.000 1.012 159 D CA 0.560 54.520 54.000 -0.067 0.000 0.905 159 D CB 0.017 40.790 40.800 -0.045 0.000 0.895 159 D HN 0.289 nan 8.370 nan 0.000 0.532 160 E N 0.277 120.421 120.200 -0.094 0.000 2.319 160 E HA 0.381 4.732 4.350 0.002 0.000 0.268 160 E C 0.540 177.056 176.600 -0.140 0.000 1.050 160 E CA -0.091 56.255 56.400 -0.091 0.000 0.878 160 E CB 1.486 31.135 29.700 -0.086 0.000 1.066 160 E HN 0.089 nan 8.360 nan 0.000 0.406 161 T N -1.966 112.522 114.554 -0.110 0.000 2.923 161 T HA 0.551 4.902 4.350 0.002 0.000 0.311 161 T C -0.910 173.786 174.700 -0.005 0.000 1.183 161 T CA -1.099 60.912 62.100 -0.149 0.000 1.020 161 T CB 0.344 69.161 68.868 -0.085 0.000 1.165 161 T HN 0.437 nan 8.240 nan 0.000 0.482 162 W N 0.817 122.160 121.300 0.072 0.000 2.251 162 W HA 0.702 5.363 4.660 0.001 0.000 0.329 162 W C 0.506 177.051 176.519 0.043 0.000 1.234 162 W CA -0.624 56.761 57.345 0.066 0.000 1.228 162 W CB -0.145 29.364 29.460 0.081 0.000 1.135 162 W HN 1.050 nan 8.180 nan 0.000 0.576 163 K N 0.000 120.553 120.400 0.255 0.000 2.780 163 K HA 0.000 4.321 4.320 0.002 0.000 0.191 163 K CA 0.000 56.376 56.287 0.148 0.000 0.838 163 K CB 0.000 32.563 32.500 0.105 0.000 1.064 163 K HN 0.000 nan 8.250 nan 0.000 0.543