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 2fkd_1_L DATA FIRST_RESID 83 DATA SEQUENCE SDAKRIEGFT LSEEILKSDK QLSVDAQFFT KPLTDGMAIR SEGKIYFVDK DATA SEQUENCE QASLSDGLWL VDIEGAISIR ELTKLPGRKL HVAGGKVPFE CGIDDIKTLG DATA SEQUENCE RVVGVYSEVN 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 83 S HA 0.000 nan 4.470 nan 0.000 0.327 83 S C 0.000 174.606 174.600 0.010 0.000 1.055 83 S CA 0.000 58.204 58.200 0.007 0.000 1.107 83 S CB 0.000 63.204 63.200 0.006 0.000 0.593 84 D N 2.898 123.308 120.400 0.015 0.000 2.441 84 D HA 0.611 5.250 4.640 -0.003 0.000 0.221 84 D C -0.032 176.281 176.300 0.020 0.000 1.156 84 D CA 0.116 54.127 54.000 0.019 0.000 0.896 84 D CB 0.999 41.815 40.800 0.027 0.000 1.028 84 D HN 0.724 nan 8.370 nan 0.000 0.509 85 A N 4.365 127.192 122.820 0.012 0.000 2.401 85 A HA 0.375 4.694 4.320 -0.003 0.000 0.259 85 A C 0.171 177.762 177.584 0.011 0.000 1.103 85 A CA -0.360 51.680 52.037 0.006 0.000 0.789 85 A CB 0.535 19.535 19.000 0.000 0.000 1.035 85 A HN 0.589 nan 8.150 nan 0.000 0.491 86 K N 2.113 122.518 120.400 0.009 0.000 2.443 86 K HA 0.541 4.860 4.320 -0.003 0.000 0.252 86 K C -0.956 175.652 176.600 0.013 0.000 0.933 86 K CA -0.689 55.611 56.287 0.022 0.000 0.792 86 K CB 1.372 33.907 32.500 0.057 0.000 1.185 86 K HN 0.715 nan 8.250 nan 0.000 0.425 87 R N 3.276 123.784 120.500 0.013 0.000 2.407 87 R HA 0.544 4.883 4.340 -0.003 0.000 0.303 87 R C -0.709 175.606 176.300 0.024 0.000 0.981 87 R CA -0.233 55.873 56.100 0.011 0.000 0.905 87 R CB 1.010 31.310 30.300 -0.000 0.000 1.099 87 R HN 0.512 nan 8.270 nan 0.000 0.459 88 I N 0.928 121.522 120.570 0.040 0.000 2.582 88 I HA 0.251 4.420 4.170 -0.003 0.000 0.292 88 I C 0.052 176.198 176.117 0.048 0.000 1.066 88 I CA -0.968 60.372 61.300 0.067 0.000 1.053 88 I CB 2.194 40.281 38.000 0.145 0.000 1.241 88 I HN 0.405 nan 8.210 nan 0.000 0.421 89 E N 3.375 123.608 120.200 0.054 0.000 2.417 89 E HA 0.173 4.521 4.350 -0.003 0.000 0.261 89 E C -0.046 176.531 176.600 -0.038 0.000 1.000 89 E CA 0.087 56.465 56.400 -0.037 0.000 0.919 89 E CB 1.166 30.878 29.700 0.022 0.000 0.955 89 E HN 0.816 nan 8.360 nan 0.000 0.455 90 G N 2.825 111.477 108.800 -0.247 0.000 2.410 90 G HA2 0.574 4.532 3.960 -0.003 0.000 0.330 90 G HA3 0.574 4.532 3.960 -0.003 0.000 0.330 90 G C -1.055 173.590 174.900 -0.425 0.000 1.142 90 G CA -0.388 44.627 45.100 -0.143 0.000 0.902 90 G HN 0.363 nan 8.290 nan 0.000 0.491 91 F N -1.154 118.783 119.950 -0.023 0.000 2.754 91 F HA 0.736 5.261 4.527 -0.003 0.000 0.320 91 F C 0.263 176.058 175.800 -0.009 0.000 1.156 91 F CA -0.848 57.145 58.000 -0.012 0.000 0.950 91 F CB 2.156 41.151 39.000 -0.009 0.000 1.388 91 F HN 0.641 nan 8.300 nan 0.000 0.485 92 T N -0.205 114.486 114.554 0.228 0.000 2.912 92 T HA 0.720 5.068 4.350 -0.003 0.000 0.299 92 T C -1.954 172.813 174.700 0.112 0.000 1.052 92 T CA -0.656 61.521 62.100 0.129 0.000 0.996 92 T CB 1.795 70.712 68.868 0.082 0.000 1.070 92 T HN 0.665 nan 8.240 nan 0.000 0.465 93 L N 2.399 123.670 121.223 0.080 0.000 2.349 93 L HA 0.849 5.187 4.340 -0.003 0.000 0.278 93 L C -0.527 176.370 176.870 0.045 0.000 0.996 93 L CA 0.054 54.923 54.840 0.049 0.000 0.825 93 L CB 1.492 43.563 42.059 0.019 0.000 1.243 93 L HN 1.031 nan 8.230 nan 0.000 0.412 94 S N 3.361 119.083 115.700 0.036 0.000 2.533 94 S HA 0.474 4.943 4.470 -0.003 0.000 0.271 94 S C -0.306 174.308 174.600 0.024 0.000 1.143 94 S CA -0.298 57.922 58.200 0.032 0.000 0.891 94 S CB 1.028 64.250 63.200 0.035 0.000 1.105 94 S HN 0.755 nan 8.310 nan 0.000 0.468 95 E N 1.918 122.131 120.200 0.021 0.000 2.494 95 E HA -0.225 4.124 4.350 -0.003 0.000 0.249 95 E C -0.298 176.310 176.600 0.013 0.000 1.184 95 E CA 1.059 57.468 56.400 0.016 0.000 0.727 95 E CB -1.372 28.337 29.700 0.015 0.000 1.281 95 E HN 0.820 nan 8.360 nan 0.000 0.405 96 E N -1.963 118.244 120.200 0.011 0.000 2.971 96 E HA -0.245 4.103 4.350 -0.003 0.000 0.278 96 E C -0.228 176.376 176.600 0.007 0.000 1.009 96 E CA 0.969 57.372 56.400 0.006 0.000 0.862 96 E CB -0.585 29.118 29.700 0.005 0.000 1.436 96 E HN 0.304 nan 8.360 nan 0.000 0.434 97 I N 1.216 121.795 120.570 0.014 0.000 2.404 97 I HA 0.319 4.487 4.170 -0.003 0.000 0.293 97 I C 0.157 176.293 176.117 0.031 0.000 0.992 97 I CA -0.880 60.432 61.300 0.020 0.000 1.149 97 I CB 1.242 39.256 38.000 0.024 0.000 1.315 97 I HN -0.038 nan 8.210 nan 0.000 0.446 98 L N 6.961 128.204 121.223 0.034 0.000 2.275 98 L HA 0.430 4.769 4.340 -0.003 0.000 0.288 98 L C -0.408 176.536 176.870 0.124 0.000 1.046 98 L CA 0.021 54.896 54.840 0.059 0.000 0.805 98 L CB 0.664 42.723 42.059 0.000 0.000 1.193 98 L HN 0.454 nan 8.230 nan 0.000 0.426 99 K N 2.119 122.624 120.400 0.175 0.000 2.443 99 K HA 0.548 4.866 4.320 -0.003 0.000 0.252 99 K C -0.662 176.051 176.600 0.188 0.000 0.933 99 K CA -0.429 55.952 56.287 0.155 0.000 0.792 99 K CB 1.715 34.264 32.500 0.082 0.000 1.185 99 K HN 0.660 nan 8.250 nan 0.000 0.425 100 S N 1.740 117.492 115.700 0.086 0.000 2.576 100 S HA 0.291 4.760 4.470 -0.003 0.000 0.272 100 S C -0.215 174.283 174.600 -0.170 0.000 1.352 100 S CA -0.423 57.654 58.200 -0.205 0.000 1.021 100 S CB 0.618 63.689 63.200 -0.214 0.000 0.887 100 S HN 0.584 nan 8.310 nan 0.000 0.542 101 D N -0.663 119.571 120.400 -0.276 0.000 2.838 101 D HA 0.311 4.949 4.640 -0.003 0.000 0.334 101 D C -1.107 175.094 176.300 -0.165 0.000 1.315 101 D CA -0.777 53.133 54.000 -0.151 0.000 0.917 101 D CB 0.785 41.539 40.800 -0.077 0.000 1.435 101 D HN 0.490 nan 8.370 nan 0.000 0.517 102 K N 0.778 121.118 120.400 -0.099 0.000 2.518 102 K HA 0.077 4.395 4.320 -0.003 0.000 0.276 102 K C 0.246 176.789 176.600 -0.095 0.000 0.974 102 K CA 0.210 56.447 56.287 -0.083 0.000 0.986 102 K CB 0.268 32.738 32.500 -0.050 0.000 0.901 102 K HN 0.233 nan 8.250 nan 0.000 0.497 103 Q N 1.060 120.810 119.800 -0.082 0.000 2.417 103 Q HA 0.170 4.508 4.340 -0.003 0.000 0.241 103 Q C -0.610 175.368 176.000 -0.036 0.000 1.008 103 Q CA -0.309 55.454 55.803 -0.067 0.000 0.901 103 Q CB 0.591 29.298 28.738 -0.051 0.000 1.259 103 Q HN 0.281 nan 8.270 nan 0.000 0.489 104 L N 0.237 121.453 121.223 -0.010 0.000 2.346 104 L HA 0.362 4.700 4.340 -0.003 0.000 0.274 104 L C -0.768 176.104 176.870 0.003 0.000 1.007 104 L CA -0.016 54.826 54.840 0.003 0.000 0.818 104 L CB 2.297 44.381 42.059 0.042 0.000 1.284 104 L HN 0.479 nan 8.230 nan 0.000 0.424 105 S N 2.567 118.252 115.700 -0.025 0.000 2.438 105 S HA 0.778 5.247 4.470 -0.003 0.000 0.316 105 S C -0.812 173.732 174.600 -0.093 0.000 1.084 105 S CA -0.384 57.792 58.200 -0.039 0.000 1.107 105 S CB 0.748 63.928 63.200 -0.034 0.000 0.981 105 S HN 0.456 nan 8.310 nan 0.000 0.466 106 V N 3.825 123.670 119.914 -0.116 0.000 3.126 106 V HA 0.545 4.663 4.120 -0.003 0.000 0.314 106 V C -0.693 175.302 176.094 -0.165 0.000 1.138 106 V CA -0.891 61.230 62.300 -0.300 0.000 1.034 106 V CB 2.262 33.823 31.823 -0.437 0.000 1.075 106 V HN 0.876 nan 8.190 nan 0.000 0.442 107 D N 1.248 121.546 120.400 -0.170 0.000 2.181 107 D HA 0.451 5.089 4.640 -0.003 0.000 0.248 107 D C 0.700 177.048 176.300 0.080 0.000 1.020 107 D CA 0.158 54.177 54.000 0.033 0.000 0.891 107 D CB 2.402 43.279 40.800 0.128 0.000 1.187 107 D HN 0.604 nan 8.370 nan 0.000 0.443 108 A N 3.211 126.096 122.820 0.107 0.000 2.125 108 A HA -0.170 4.149 4.320 -0.003 0.000 0.219 108 A C 1.838 179.491 177.584 0.114 0.000 1.156 108 A CA 1.193 53.332 52.037 0.171 0.000 0.671 108 A CB -0.365 18.709 19.000 0.123 0.000 0.794 108 A HN 0.732 nan 8.150 nan 0.000 0.459 109 Q N -1.805 118.024 119.800 0.049 0.000 2.437 109 Q HA -0.074 4.265 4.340 -0.003 0.000 0.210 109 Q C 1.179 177.084 176.000 -0.159 0.000 0.972 109 Q CA 0.811 56.594 55.803 -0.033 0.000 0.903 109 Q CB -0.217 28.490 28.738 -0.052 0.000 0.967 109 Q HN 0.818 nan 8.270 nan 0.000 0.486 110 F N -0.777 118.865 119.950 -0.514 0.000 2.325 110 F HA -0.080 4.446 4.527 -0.002 0.000 0.299 110 F C 0.169 175.388 175.800 -0.968 0.000 1.090 110 F CA 0.524 57.969 58.000 -0.924 0.000 1.392 110 F CB 0.433 38.457 39.000 -1.628 0.000 1.053 110 F HN -0.077 nan 8.300 nan 0.000 0.521 111 F N -0.735 119.249 119.950 0.056 0.000 2.449 111 F HA 0.235 4.761 4.527 -0.001 0.000 0.342 111 F C 1.284 177.083 175.800 -0.001 0.000 1.127 111 F CA -0.824 57.182 58.000 0.011 0.000 0.975 111 F CB 0.923 39.923 39.000 -0.000 0.000 1.146 111 F HN -0.262 nan 8.300 nan 0.000 0.444 112 T N -0.249 114.386 114.554 0.135 0.000 2.777 112 T HA -0.063 4.285 4.350 -0.003 0.000 0.266 112 T C 0.628 175.379 174.700 0.086 0.000 1.040 112 T CA 0.838 62.983 62.100 0.075 0.000 1.141 112 T CB -0.242 68.651 68.868 0.041 0.000 0.868 112 T HN 0.370 nan 8.240 nan 0.000 0.444 113 K N 2.523 122.982 120.400 0.097 0.000 2.118 113 K HA 0.540 4.858 4.320 -0.003 0.000 0.267 113 K C -2.882 173.759 176.600 0.069 0.000 0.991 113 K CA -2.359 53.965 56.287 0.062 0.000 0.916 113 K CB 0.504 33.026 32.500 0.035 0.000 1.041 113 K HN 0.141 nan 8.250 nan 0.000 0.455 114 P HA -0.008 nan 4.420 nan 0.000 0.268 114 P C -1.132 176.135 177.300 -0.055 0.000 1.204 114 P CA -0.415 62.696 63.100 0.019 0.000 0.768 114 P CB 0.387 32.094 31.700 0.012 0.000 0.842 115 L N 3.846 124.980 121.223 -0.149 0.000 2.297 115 L HA 0.268 4.606 4.340 -0.003 0.000 0.277 115 L C 1.221 177.977 176.870 -0.190 0.000 1.040 115 L CA 0.387 55.053 54.840 -0.290 0.000 0.867 115 L CB 0.025 41.627 42.059 -0.762 0.000 1.244 115 L HN 0.397 nan 8.230 nan 0.000 0.433 116 T N 1.604 116.093 114.554 -0.107 0.000 2.739 116 T HA 0.024 4.372 4.350 -0.003 0.000 0.249 116 T C 0.289 174.956 174.700 -0.054 0.000 1.050 116 T CA 0.657 62.719 62.100 -0.062 0.000 1.165 116 T CB 0.007 68.856 68.868 -0.032 0.000 0.872 116 T HN 0.509 nan 8.240 nan 0.000 0.411 117 D N 0.958 121.332 120.400 -0.044 0.000 2.412 117 D HA 0.589 5.227 4.640 -0.003 0.000 0.224 117 D C -0.233 176.048 176.300 -0.032 0.000 1.093 117 D CA -0.070 53.917 54.000 -0.022 0.000 0.850 117 D CB 0.895 41.697 40.800 0.003 0.000 1.046 117 D HN 0.562 nan 8.370 nan 0.000 0.507 118 G N 2.386 111.170 108.800 -0.027 0.000 2.473 118 G HA2 0.669 4.627 3.960 -0.003 0.000 0.321 118 G HA3 0.669 4.627 3.960 -0.003 0.000 0.321 118 G C -0.604 174.344 174.900 0.081 0.000 1.200 118 G CA -0.708 44.380 45.100 -0.020 0.000 0.963 118 G HN 0.402 nan 8.290 nan 0.000 0.483 119 M N 0.569 120.221 119.600 0.087 0.000 2.535 119 M HA 0.626 5.104 4.480 -0.003 0.000 0.314 119 M C -0.307 176.070 176.300 0.129 0.000 1.153 119 M CA -0.826 54.576 55.300 0.171 0.000 0.924 119 M CB 2.785 35.348 32.600 -0.061 0.000 1.710 119 M HN 0.559 nan 8.290 nan 0.000 0.451 120 A N 3.117 126.036 122.820 0.165 0.000 2.323 120 A HA 0.746 5.065 4.320 -0.003 0.000 0.305 120 A C -1.050 176.554 177.584 0.034 0.000 1.275 120 A CA -0.552 51.422 52.037 -0.106 0.000 0.804 120 A CB 0.115 19.064 19.000 -0.085 0.000 1.152 120 A HN 0.686 nan 8.150 nan 0.000 0.487 121 I N 2.064 122.612 120.570 -0.037 0.000 2.307 121 I HA 0.335 4.503 4.170 -0.003 0.000 0.289 121 I C 0.687 176.849 176.117 0.075 0.000 1.021 121 I CA -0.097 61.245 61.300 0.069 0.000 1.224 121 I CB 1.364 39.385 38.000 0.036 0.000 1.376 121 I HN 0.678 nan 8.210 nan 0.000 0.470 122 R N 4.216 124.764 120.500 0.080 0.000 2.267 122 R HA 0.562 4.901 4.340 -0.003 0.000 0.319 122 R C -0.565 175.804 176.300 0.114 0.000 1.067 122 R CA 0.098 56.241 56.100 0.072 0.000 0.936 122 R CB 0.593 30.925 30.300 0.053 0.000 1.006 122 R HN 0.642 nan 8.270 nan 0.000 0.452 123 S N 3.716 119.510 115.700 0.157 0.000 2.720 123 S HA 0.090 4.558 4.470 -0.003 0.000 0.278 123 S C -1.233 173.466 174.600 0.165 0.000 1.172 123 S CA -0.614 57.688 58.200 0.169 0.000 1.019 123 S CB 0.611 63.940 63.200 0.214 0.000 1.049 123 S HN 0.837 nan 8.310 nan 0.000 0.483 124 E N 2.940 123.202 120.200 0.103 0.000 2.230 124 E HA -0.236 4.113 4.350 -0.003 0.000 0.206 124 E C 0.790 177.427 176.600 0.063 0.000 1.309 124 E CA 0.761 57.210 56.400 0.081 0.000 0.697 124 E CB -2.362 27.391 29.700 0.088 0.000 1.146 124 E HN 1.765 nan 8.360 nan 0.000 0.363 125 G N 0.107 108.938 108.800 0.052 0.000 2.168 125 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.263 125 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.263 125 G C 0.149 175.052 174.900 0.005 0.000 0.977 125 G CA 1.089 46.209 45.100 0.033 0.000 0.659 125 G HN 0.557 nan 8.290 nan 0.000 0.533 126 K N -0.779 119.617 120.400 -0.006 0.000 2.400 126 K HA 0.761 5.079 4.320 -0.003 0.000 0.246 126 K C -0.725 175.807 176.600 -0.114 0.000 0.995 126 K CA -1.202 55.013 56.287 -0.120 0.000 0.840 126 K CB 1.678 33.999 32.500 -0.299 0.000 1.293 126 K HN -0.008 nan 8.250 nan 0.000 0.445 127 I N 2.350 122.820 120.570 -0.166 0.000 2.410 127 I HA 0.261 4.430 4.170 -0.003 0.000 0.286 127 I C -1.009 174.830 176.117 -0.463 0.000 1.009 127 I CA -0.791 60.373 61.300 -0.227 0.000 1.111 127 I CB 0.628 38.519 38.000 -0.181 0.000 1.262 127 I HN 0.505 nan 8.210 nan 0.000 0.443 128 Y N 5.675 125.832 120.300 -0.238 0.000 2.326 128 Y HA 0.439 4.987 4.550 -0.002 0.000 0.337 128 Y C -0.155 175.554 175.900 -0.319 0.000 1.023 128 Y CA -0.265 57.742 58.100 -0.155 0.000 1.143 128 Y CB 1.059 39.478 38.460 -0.069 0.000 1.183 128 Y HN 0.291 nan 8.280 nan 0.000 0.485 129 F N 2.868 122.959 119.950 0.236 0.000 2.385 129 F HA 0.500 5.025 4.527 -0.003 0.000 0.360 129 F C -0.234 175.616 175.800 0.083 0.000 1.122 129 F CA -0.897 57.209 58.000 0.177 0.000 1.090 129 F CB 0.768 39.958 39.000 0.316 0.000 1.150 129 F HN 0.087 nan 8.300 nan 0.000 0.472 130 V N 2.245 122.232 119.914 0.120 0.000 2.547 130 V HA 0.285 4.403 4.120 -0.003 0.000 0.299 130 V C -0.761 175.303 176.094 -0.050 0.000 1.040 130 V CA -0.751 61.549 62.300 -0.001 0.000 0.913 130 V CB 2.056 33.846 31.823 -0.055 0.000 0.992 130 V HN 0.604 nan 8.190 nan 0.000 0.449 131 D N 2.604 122.940 120.400 -0.108 0.000 2.427 131 D HA 0.302 4.940 4.640 -0.003 0.000 0.226 131 D C 0.680 176.925 176.300 -0.091 0.000 1.076 131 D CA -0.390 53.541 54.000 -0.115 0.000 0.849 131 D CB 1.445 42.160 40.800 -0.142 0.000 1.052 131 D HN 0.391 nan 8.370 nan 0.000 0.515 132 K N 1.515 121.885 120.400 -0.049 0.000 2.362 132 K HA -0.043 4.276 4.320 -0.003 0.000 0.200 132 K C 1.341 177.950 176.600 0.014 0.000 1.046 132 K CA 1.023 57.304 56.287 -0.011 0.000 0.952 132 K CB 0.291 32.789 32.500 -0.004 0.000 0.753 132 K HN 0.546 nan 8.250 nan 0.000 0.466 133 Q N -0.169 119.628 119.800 -0.004 0.000 2.392 133 Q HA 0.171 4.509 4.340 -0.003 0.000 0.203 133 Q C 0.197 176.218 176.000 0.035 0.000 0.917 133 Q CA -0.167 55.645 55.803 0.016 0.000 0.939 133 Q CB 0.493 29.231 28.738 -0.000 0.000 1.063 133 Q HN 0.169 nan 8.270 nan 0.000 0.516 134 A N 1.837 124.667 122.820 0.016 0.000 2.520 134 A HA 0.184 4.503 4.320 -0.003 0.000 0.235 134 A C 0.294 178.007 177.584 0.215 0.000 1.065 134 A CA -0.114 51.948 52.037 0.042 0.000 0.764 134 A CB 0.285 19.187 19.000 -0.164 0.000 1.002 134 A HN 0.253 nan 8.150 nan 0.000 0.502 135 S N 2.268 118.100 115.700 0.219 0.000 2.578 135 S HA 0.526 4.994 4.470 -0.003 0.000 0.283 135 S C 0.135 174.966 174.600 0.384 0.000 1.195 135 S CA -0.887 57.452 58.200 0.232 0.000 1.050 135 S CB 0.927 64.203 63.200 0.127 0.000 1.012 135 S HN 0.655 nan 8.310 nan 0.000 0.511 136 L N 3.068 124.417 121.223 0.210 0.000 2.615 136 L HA 0.107 4.445 4.340 -0.003 0.000 0.284 136 L C 0.228 177.204 176.870 0.176 0.000 1.237 136 L CA 0.683 55.538 54.840 0.026 0.000 0.905 136 L CB 0.047 42.003 42.059 -0.171 0.000 1.149 136 L HN 1.121 nan 8.230 nan 0.000 0.499 137 S N 1.551 117.435 115.700 0.307 0.000 2.558 137 S HA 0.236 4.705 4.470 -0.003 0.000 0.277 137 S C -1.226 173.568 174.600 0.324 0.000 1.143 137 S CA -1.264 57.087 58.200 0.252 0.000 0.865 137 S CB 1.370 64.720 63.200 0.250 0.000 1.102 137 S HN 0.496 nan 8.310 nan 0.000 0.454 138 D N 0.927 121.437 120.400 0.185 0.000 2.525 138 D HA 0.535 5.173 4.640 -0.003 0.000 0.235 138 D C 0.826 177.295 176.300 0.282 0.000 1.137 138 D CA 2.306 56.413 54.000 0.179 0.000 0.868 138 D CB 0.574 41.429 40.800 0.092 0.000 1.180 138 D HN 1.109 nan 8.370 nan 0.000 0.465 139 G N 0.311 109.312 108.800 0.336 0.000 2.345 139 G HA2 0.258 4.216 3.960 -0.003 0.000 0.285 139 G HA3 0.258 4.216 3.960 -0.003 0.000 0.285 139 G C -1.889 173.213 174.900 0.338 0.000 1.297 139 G CA -0.994 44.269 45.100 0.272 0.000 0.875 139 G HN 0.410 nan 8.290 nan 0.000 0.506 140 L N 0.237 121.536 121.223 0.128 0.000 2.264 140 L HA 0.846 5.185 4.340 -0.003 0.000 0.289 140 L C -1.207 175.668 176.870 0.009 0.000 1.044 140 L CA -0.574 54.339 54.840 0.121 0.000 0.807 140 L CB 0.615 42.707 42.059 0.056 0.000 1.192 140 L HN 0.541 nan 8.230 nan 0.000 0.425 141 W N 4.549 125.826 121.300 -0.038 0.000 2.882 141 W HA 0.540 5.199 4.660 -0.002 0.000 0.345 141 W C -1.013 175.455 176.519 -0.086 0.000 1.125 141 W CA -0.785 56.531 57.345 -0.047 0.000 1.167 141 W CB 1.424 30.862 29.460 -0.037 0.000 1.431 141 W HN 0.201 nan 8.180 nan 0.000 0.543 142 L N 4.143 125.468 121.223 0.170 0.000 2.265 142 L HA 0.712 5.050 4.340 -0.003 0.000 0.288 142 L C -0.297 176.629 176.870 0.094 0.000 1.058 142 L CA -0.657 54.204 54.840 0.035 0.000 0.809 142 L CB 0.110 42.146 42.059 -0.039 0.000 1.179 142 L HN 0.300 nan 8.230 nan 0.000 0.429 143 V N 1.279 121.218 119.914 0.042 0.000 3.141 143 V HA 0.750 4.868 4.120 -0.003 0.000 0.312 143 V C -1.331 174.767 176.094 0.007 0.000 1.157 143 V CA -0.792 61.528 62.300 0.033 0.000 1.041 143 V CB 2.105 33.944 31.823 0.028 0.000 1.071 143 V HN 0.733 nan 8.190 nan 0.000 0.441 144 D N 1.217 121.619 120.400 0.004 0.000 2.505 144 D HA 0.536 5.174 4.640 -0.003 0.000 0.250 144 D C -1.035 175.267 176.300 0.004 0.000 1.164 144 D CA -0.232 53.768 54.000 -0.000 0.000 0.870 144 D CB 1.178 41.975 40.800 -0.006 0.000 1.160 144 D HN 0.708 nan 8.370 nan 0.000 0.549 145 I N 3.200 123.777 120.570 0.011 0.000 2.382 145 I HA 0.190 4.358 4.170 -0.003 0.000 0.285 145 I C 0.456 176.569 176.117 -0.007 0.000 1.007 145 I CA -0.653 60.654 61.300 0.012 0.000 1.142 145 I CB 1.336 39.361 38.000 0.042 0.000 1.289 145 I HN 0.484 nan 8.210 nan 0.000 0.453 146 E N 4.764 124.955 120.200 -0.014 0.000 2.238 146 E HA -0.294 4.054 4.350 -0.003 0.000 0.219 146 E C 1.099 177.690 176.600 -0.016 0.000 1.275 146 E CA 0.907 57.295 56.400 -0.020 0.000 0.714 146 E CB -0.849 28.831 29.700 -0.034 0.000 1.154 146 E HN 1.141 nan 8.360 nan 0.000 0.363 147 G N -1.705 107.089 108.800 -0.010 0.000 2.299 147 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.237 147 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.237 147 G C 0.401 175.297 174.900 -0.005 0.000 1.027 147 G CA -0.021 45.075 45.100 -0.007 0.000 0.619 147 G HN 1.139 nan 8.290 nan 0.000 0.513 148 A N 1.433 124.250 122.820 -0.006 0.000 2.401 148 A HA 0.639 4.957 4.320 -0.003 0.000 0.259 148 A C 0.335 177.918 177.584 -0.001 0.000 1.103 148 A CA 0.027 52.062 52.037 -0.002 0.000 0.789 148 A CB 0.233 19.232 19.000 -0.001 0.000 1.035 148 A HN 0.618 nan 8.150 nan 0.000 0.491 149 I N 2.599 123.166 120.570 -0.005 0.000 2.377 149 I HA 0.494 4.663 4.170 -0.003 0.000 0.293 149 I C 0.512 176.618 176.117 -0.019 0.000 0.987 149 I CA 0.236 61.527 61.300 -0.015 0.000 1.185 149 I CB 0.968 38.952 38.000 -0.027 0.000 1.341 149 I HN 0.847 nan 8.210 nan 0.000 0.455 150 S N 6.249 121.935 115.700 -0.024 0.000 2.688 150 S HA 0.694 5.162 4.470 -0.003 0.000 0.275 150 S C -0.936 173.625 174.600 -0.065 0.000 1.175 150 S CA -0.859 57.318 58.200 -0.039 0.000 0.818 150 S CB 1.965 65.160 63.200 -0.008 0.000 1.157 150 S HN 0.360 nan 8.310 nan 0.000 0.482 151 I N 1.697 122.201 120.570 -0.110 0.000 2.355 151 I HA 0.547 4.715 4.170 -0.003 0.000 0.288 151 I C -0.093 175.978 176.117 -0.076 0.000 0.999 151 I CA -0.549 60.658 61.300 -0.155 0.000 1.163 151 I CB 1.087 38.850 38.000 -0.396 0.000 1.316 151 I HN 0.431 nan 8.210 nan 0.000 0.454 152 R N 3.611 124.105 120.500 -0.009 0.000 2.837 152 R HA 0.457 4.795 4.340 -0.003 0.000 0.271 152 R C -0.864 175.473 176.300 0.061 0.000 0.993 152 R CA -1.131 54.970 56.100 0.001 0.000 0.931 152 R CB 1.997 32.276 30.300 -0.035 0.000 1.206 152 R HN 0.401 nan 8.270 nan 0.000 0.474 153 E N 2.094 122.317 120.200 0.039 0.000 2.167 153 E HA 0.300 4.648 4.350 -0.003 0.000 0.284 153 E C -0.939 175.696 176.600 0.059 0.000 1.016 153 E CA -0.210 56.241 56.400 0.086 0.000 0.817 153 E CB 0.479 30.217 29.700 0.064 0.000 1.080 153 E HN 0.406 nan 8.360 nan 0.000 0.397 154 L N 3.753 125.033 121.223 0.095 0.000 2.331 154 L HA 0.615 4.953 4.340 -0.003 0.000 0.275 154 L C -0.266 176.612 176.870 0.014 0.000 1.022 154 L CA -0.869 53.959 54.840 -0.020 0.000 0.812 154 L CB 2.115 44.046 42.059 -0.213 0.000 1.257 154 L HN 0.519 nan 8.230 nan 0.000 0.435 155 T N 1.418 115.972 114.554 -0.001 0.000 3.011 155 T HA 0.254 4.602 4.350 -0.003 0.000 0.303 155 T C -0.513 174.183 174.700 -0.007 0.000 0.997 155 T CA -0.816 61.287 62.100 0.005 0.000 1.007 155 T CB 1.581 70.444 68.868 -0.009 0.000 1.017 155 T HN 0.393 nan 8.240 nan 0.000 0.443 156 K N 2.892 123.279 120.400 -0.021 0.000 2.350 156 K HA 0.502 4.820 4.320 -0.003 0.000 0.279 156 K C -0.543 176.051 176.600 -0.010 0.000 1.027 156 K CA -0.172 56.100 56.287 -0.025 0.000 0.969 156 K CB 0.570 33.054 32.500 -0.028 0.000 0.954 156 K HN 0.422 nan 8.250 nan 0.000 0.474 157 L N 4.394 125.614 121.223 -0.006 0.000 2.354 157 L HA 0.466 4.804 4.340 -0.003 0.000 0.264 157 L C -2.105 174.764 176.870 -0.002 0.000 1.008 157 L CA -2.494 52.347 54.840 0.002 0.000 0.819 157 L CB 1.832 43.902 42.059 0.018 0.000 1.339 157 L HN 0.544 nan 8.230 nan 0.000 0.420 158 P HA 0.046 nan 4.420 nan 0.000 0.265 158 P C 0.455 177.754 177.300 -0.001 0.000 1.193 158 P CA 0.585 63.684 63.100 -0.002 0.000 0.765 158 P CB 0.878 32.578 31.700 -0.000 0.000 0.823 159 G N 3.213 112.011 108.800 -0.004 0.000 2.145 159 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.176 159 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.176 159 G C 0.360 175.255 174.900 -0.008 0.000 1.013 159 G CA -0.372 44.725 45.100 -0.004 0.000 0.689 159 G HN 0.585 nan 8.290 nan 0.000 0.506 160 R N -1.335 119.157 120.500 -0.013 0.000 3.416 160 R HA -0.154 4.184 4.340 -0.003 0.000 0.263 160 R C 0.538 176.826 176.300 -0.021 0.000 1.053 160 R CA 1.793 57.881 56.100 -0.020 0.000 0.705 160 R CB -1.525 28.764 30.300 -0.020 0.000 1.124 160 R HN 0.702 nan 8.270 nan 0.000 0.444 161 K N 0.213 120.603 120.400 -0.016 0.000 2.258 161 K HA 0.684 5.003 4.320 -0.003 0.000 0.236 161 K C 0.126 176.714 176.600 -0.019 0.000 1.008 161 K CA -0.849 55.432 56.287 -0.011 0.000 0.869 161 K CB 1.319 33.822 32.500 0.004 0.000 1.171 161 K HN -0.020 nan 8.250 nan 0.000 0.447 162 L N 0.946 122.159 121.223 -0.016 0.000 2.422 162 L HA 0.304 4.643 4.340 -0.003 0.000 0.264 162 L C -0.569 176.289 176.870 -0.020 0.000 0.984 162 L CA -0.881 53.940 54.840 -0.032 0.000 0.819 162 L CB 2.003 44.015 42.059 -0.078 0.000 1.330 162 L HN 0.606 nan 8.230 nan 0.000 0.410 163 H N 2.779 121.784 119.070 -0.108 0.000 2.467 163 H HA 0.527 5.081 4.556 -0.003 0.000 0.326 163 H C -1.567 173.625 175.328 -0.227 0.000 1.094 163 H CA -0.416 55.549 56.048 -0.138 0.000 1.253 163 H CB 1.891 31.596 29.762 -0.094 0.000 1.439 163 H HN 0.257 nan 8.280 nan 0.000 0.479 164 V N 4.903 124.441 119.914 -0.627 0.000 2.349 164 V HA 0.531 4.650 4.120 -0.003 0.000 0.284 164 V C 0.126 175.843 176.094 -0.628 0.000 1.014 164 V CA -0.586 61.325 62.300 -0.648 0.000 0.826 164 V CB 0.618 31.773 31.823 -1.114 0.000 1.009 164 V HN 0.901 nan 8.190 nan 0.000 0.431 165 A N 3.075 125.754 122.820 -0.235 0.000 2.346 165 A HA 0.995 5.314 4.320 -0.003 0.000 0.313 165 A C 1.001 178.540 177.584 -0.075 0.000 1.140 165 A CA 0.106 52.071 52.037 -0.120 0.000 0.826 165 A CB 1.709 20.741 19.000 0.054 0.000 1.332 165 A HN 1.745 nan 8.150 nan 0.000 0.457 166 G N -1.244 107.540 108.800 -0.028 0.000 2.481 166 G HA2 0.161 4.120 3.960 -0.003 0.000 0.200 166 G HA3 0.161 4.120 3.960 -0.003 0.000 0.200 166 G C 0.850 175.756 174.900 0.010 0.000 1.012 166 G CA 0.371 45.468 45.100 -0.005 0.000 0.676 166 G HN 1.837 nan 8.290 nan 0.000 0.488 167 G N -0.092 108.718 108.800 0.017 0.000 2.543 167 G HA2 0.494 4.453 3.960 -0.003 0.000 0.290 167 G HA3 0.494 4.453 3.960 -0.003 0.000 0.290 167 G C 0.939 175.871 174.900 0.052 0.000 1.310 167 G CA 0.391 45.523 45.100 0.053 0.000 1.025 167 G HN 0.189 nan 8.290 nan 0.000 0.502 168 K N -1.326 119.108 120.400 0.058 0.000 2.209 168 K HA -0.041 4.277 4.320 -0.003 0.000 0.204 168 K C 0.574 177.207 176.600 0.055 0.000 1.048 168 K CA 0.758 57.074 56.287 0.048 0.000 0.940 168 K CB -0.077 32.447 32.500 0.040 0.000 0.729 168 K HN 0.249 nan 8.250 nan 0.000 0.451 169 V N 2.421 122.384 119.914 0.083 0.000 2.610 169 V HA 0.280 4.399 4.120 -0.003 0.000 0.298 169 V C -2.747 173.423 176.094 0.126 0.000 1.067 169 V CA -2.102 60.251 62.300 0.089 0.000 0.894 169 V CB 2.144 34.016 31.823 0.081 0.000 1.015 169 V HN -0.035 nan 8.190 nan 0.000 0.432 170 P HA 0.412 nan 4.420 nan 0.000 0.270 170 P C -1.035 176.215 177.300 -0.084 0.000 1.223 170 P CA 0.257 63.262 63.100 -0.159 0.000 0.785 170 P CB 0.659 32.273 31.700 -0.142 0.000 0.923 171 F N -2.332 117.446 119.950 -0.286 0.000 2.779 171 F HA 0.667 5.192 4.527 -0.003 0.000 0.316 171 F C -0.777 174.858 175.800 -0.275 0.000 1.164 171 F CA -1.218 56.647 58.000 -0.225 0.000 0.924 171 F CB 1.131 40.055 39.000 -0.127 0.000 1.348 171 F HN 0.210 nan 8.300 nan 0.000 0.467 172 E N 0.103 120.378 120.200 0.126 0.000 2.299 172 E HA 0.773 5.122 4.350 -0.003 0.000 0.260 172 E C -1.252 175.446 176.600 0.164 0.000 0.944 172 E CA -0.811 55.619 56.400 0.050 0.000 0.815 172 E CB 2.541 32.258 29.700 0.029 0.000 1.252 172 E HN 1.023 nan 8.360 nan 0.000 0.418 173 C N -1.776 117.577 119.300 0.089 0.000 3.165 173 C HA 0.691 5.150 4.460 -0.003 0.000 0.345 173 C C 0.191 175.199 174.990 0.029 0.000 1.367 173 C CA -0.921 58.142 59.018 0.075 0.000 1.205 173 C CB -0.188 27.629 27.740 0.128 0.000 1.447 173 C HN 0.856 nan 8.230 nan 0.000 0.451 174 G N 0.595 109.403 108.800 0.013 0.000 2.476 174 G HA2 0.503 4.461 3.960 -0.003 0.000 0.269 174 G HA3 0.503 4.461 3.960 -0.003 0.000 0.269 174 G C 0.840 175.727 174.900 -0.021 0.000 1.195 174 G CA 0.099 45.196 45.100 -0.007 0.000 0.843 174 G HN 1.686 nan 8.290 nan 0.000 0.545 175 I N -0.816 119.730 120.570 -0.040 0.000 2.700 175 I HA -0.058 4.111 4.170 -0.003 0.000 0.261 175 I C 0.622 176.705 176.117 -0.057 0.000 1.219 175 I CA 1.256 62.516 61.300 -0.067 0.000 1.463 175 I CB -0.530 37.418 38.000 -0.087 0.000 1.092 175 I HN 0.232 nan 8.210 nan 0.000 0.452 176 D N 1.416 121.793 120.400 -0.038 0.000 2.340 176 D HA -0.034 4.604 4.640 -0.003 0.000 0.220 176 D C 1.020 177.305 176.300 -0.024 0.000 1.039 176 D CA 0.462 54.444 54.000 -0.031 0.000 0.866 176 D CB 0.121 40.907 40.800 -0.024 0.000 0.913 176 D HN 0.459 nan 8.370 nan 0.000 0.523 177 D N 0.081 120.470 120.400 -0.019 0.000 2.339 177 D HA 0.137 4.776 4.640 -0.003 0.000 0.217 177 D C 0.682 176.977 176.300 -0.008 0.000 1.050 177 D CA 0.070 54.063 54.000 -0.011 0.000 0.856 177 D CB 1.557 42.356 40.800 -0.001 0.000 0.922 177 D HN 0.250 nan 8.370 nan 0.000 0.518 178 I N 0.165 120.723 120.570 -0.020 0.000 2.828 178 I HA 0.245 4.413 4.170 -0.003 0.000 0.302 178 I C -1.032 175.060 176.117 -0.042 0.000 1.101 178 I CA -0.898 60.389 61.300 -0.022 0.000 1.031 178 I CB 2.698 40.681 38.000 -0.027 0.000 1.231 178 I HN -0.426 nan 8.210 nan 0.000 0.427 179 K N 3.657 124.037 120.400 -0.032 0.000 2.323 179 K HA 0.449 4.768 4.320 -0.003 0.000 0.259 179 K C -0.774 175.809 176.600 -0.028 0.000 0.947 179 K CA -0.490 55.778 56.287 -0.031 0.000 0.819 179 K CB 1.433 33.924 32.500 -0.015 0.000 1.109 179 K HN 0.636 nan 8.250 nan 0.000 0.429 180 T N 1.924 116.456 114.554 -0.038 0.000 2.767 180 T HA 0.311 4.659 4.350 -0.003 0.000 0.288 180 T C 0.989 175.751 174.700 0.102 0.000 0.963 180 T CA -0.802 61.309 62.100 0.017 0.000 1.019 180 T CB 0.670 69.469 68.868 -0.115 0.000 0.923 180 T HN 0.558 nan 8.240 nan 0.000 0.468 181 L N 2.355 123.655 121.223 0.128 0.000 2.408 181 L HA 0.494 4.832 4.340 -0.003 0.000 0.215 181 L C 1.388 178.322 176.870 0.106 0.000 1.081 181 L CA 0.061 54.946 54.840 0.075 0.000 0.840 181 L CB -0.281 41.774 42.059 -0.006 0.000 1.002 181 L HN 1.018 nan 8.230 nan 0.000 0.468 182 G N -0.115 108.812 108.800 0.212 0.000 2.325 182 G HA2 0.256 4.214 3.960 -0.003 0.000 0.297 182 G HA3 0.256 4.214 3.960 -0.003 0.000 0.297 182 G C -1.877 172.922 174.900 -0.169 0.000 1.448 182 G CA -0.810 44.331 45.100 0.068 0.000 0.838 182 G HN -0.108 nan 8.290 nan 0.000 0.579 183 R N -0.065 120.058 120.500 -0.627 0.000 2.474 183 R HA 0.633 4.971 4.340 -0.003 0.000 0.295 183 R C -0.263 175.768 176.300 -0.447 0.000 0.980 183 R CA -0.587 54.879 56.100 -1.058 0.000 0.934 183 R CB 1.613 31.085 30.300 -1.380 0.000 1.101 183 R HN 0.341 nan 8.270 nan 0.000 0.469 184 V N 5.814 125.529 119.914 -0.332 0.000 2.470 184 V HA 0.004 4.123 4.120 -0.003 0.000 0.276 184 V C 1.165 177.239 176.094 -0.033 0.000 1.040 184 V CA 0.070 62.332 62.300 -0.064 0.000 1.008 184 V CB 1.299 33.151 31.823 0.049 0.000 0.990 184 V HN 0.788 nan 8.190 nan 0.000 0.477 185 V N 2.099 122.059 119.914 0.078 0.000 3.565 185 V HA 0.666 4.785 4.120 -0.003 0.000 0.260 185 V C 0.750 176.977 176.094 0.222 0.000 1.231 185 V CA 0.782 63.148 62.300 0.110 0.000 1.100 185 V CB 0.004 31.894 31.823 0.112 0.000 0.807 185 V HN 0.891 nan 8.190 nan 0.000 0.454 186 G N -0.713 108.286 108.800 0.331 0.000 2.632 186 G HA2 0.590 4.549 3.960 -0.003 0.000 0.292 186 G HA3 0.590 4.549 3.960 -0.003 0.000 0.292 186 G C -1.890 173.273 174.900 0.438 0.000 1.465 186 G CA -0.277 45.032 45.100 0.349 0.000 0.824 186 G HN 0.287 nan 8.290 nan 0.000 0.509 187 V N 0.593 120.683 119.914 0.293 0.000 2.760 187 V HA 0.627 4.745 4.120 -0.003 0.000 0.309 187 V C -1.332 174.882 176.094 0.199 0.000 1.077 187 V CA -0.865 61.528 62.300 0.155 0.000 0.910 187 V CB 1.806 33.584 31.823 -0.075 0.000 1.008 187 V HN 0.878 nan 8.190 nan 0.000 0.424 188 Y N 2.535 122.894 120.300 0.099 0.000 2.393 188 Y HA 0.788 5.336 4.550 -0.003 0.000 0.341 188 Y C -0.099 175.791 175.900 -0.017 0.000 0.988 188 Y CA -0.112 58.060 58.100 0.120 0.000 1.078 188 Y CB 2.159 40.795 38.460 0.292 0.000 1.203 188 Y HN 0.660 nan 8.280 nan 0.000 0.453 189 S N 4.347 119.433 115.700 -1.022 0.000 2.564 189 S HA 0.315 4.783 4.470 -0.003 0.000 0.274 189 S C -0.232 173.877 174.600 -0.819 0.000 1.124 189 S CA -0.899 56.874 58.200 -0.711 0.000 0.869 189 S CB 1.992 64.986 63.200 -0.342 0.000 1.105 189 S HN 0.864 nan 8.310 nan 0.000 0.472 190 E N 0.254 120.216 120.200 -0.397 0.000 2.330 190 E HA 0.074 4.423 4.350 -0.003 0.000 0.200 190 E C 0.394 176.925 176.600 -0.114 0.000 0.922 190 E CA 0.298 56.584 56.400 -0.189 0.000 0.935 190 E CB 0.518 30.213 29.700 -0.008 0.000 0.917 190 E HN 0.533 nan 8.360 nan 0.000 0.491 191 V N 1.517 121.369 119.914 -0.104 0.000 2.353 191 V HA 0.284 4.402 4.120 -0.003 0.000 0.264 191 V C 0.119 176.173 176.094 -0.065 0.000 1.049 191 V CA -1.062 61.201 62.300 -0.061 0.000 0.896 191 V CB 0.549 32.352 31.823 -0.033 0.000 1.025 191 V HN -0.025 nan 8.190 nan 0.000 0.475 192 N N 0.000 118.669 118.700 -0.052 0.000 1.763 192 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 192 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 192 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667