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 1avz_1_A DATA FIRST_RESID 74 DATA SEQUENCE VPLRPMTYKA AVDLSHFLKE KGGLEGLIHS QRRQDILDLW IYHTQGYFPD DATA SEQUENCE WQNYTPGPGV RYPLTFGWCY KLVPVXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXEVLEW RFDSRLAFHH VARELHPEYF 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 74 V HA 0.000 nan 4.120 nan 0.000 0.244 74 V C 0.000 175.991 176.094 -0.172 0.000 1.182 74 V CA 0.000 62.203 62.300 -0.161 0.000 1.235 74 V CB 0.000 31.710 31.823 -0.189 0.000 1.184 75 P HA 0.118 nan 4.420 nan 0.000 0.264 75 P C -0.009 177.213 177.300 -0.129 0.000 1.173 75 P CA 0.224 63.259 63.100 -0.107 0.000 0.761 75 P CB 0.440 32.092 31.700 -0.080 0.000 0.794 76 L N 4.346 125.521 121.223 -0.079 0.000 2.530 76 L HA 0.054 4.394 4.340 -0.000 0.000 0.273 76 L C 1.017 177.875 176.870 -0.020 0.000 1.141 76 L CA 0.688 55.505 54.840 -0.038 0.000 0.905 76 L CB -0.353 41.740 42.059 0.058 0.000 1.202 76 L HN 0.350 nan 8.230 nan 0.000 0.473 77 R N 5.616 126.083 120.500 -0.054 0.000 2.787 77 R HA 0.677 5.017 4.340 -0.000 0.000 0.271 77 R C -2.734 173.699 176.300 0.221 0.000 0.993 77 R CA -2.029 54.088 56.100 0.027 0.000 0.993 77 R CB 0.741 31.009 30.300 -0.053 0.000 1.155 77 R HN 0.316 nan 8.270 nan 0.000 0.486 78 P HA 0.093 nan 4.420 nan 0.000 0.287 78 P C -0.654 176.750 177.300 0.174 0.000 1.281 78 P CA -0.608 62.611 63.100 0.198 0.000 0.781 78 P CB 0.955 32.720 31.700 0.108 0.000 0.903 79 M N 4.728 124.369 119.600 0.068 0.000 2.628 79 M HA 0.100 4.580 4.480 -0.000 0.000 0.326 79 M C -0.059 176.145 176.300 -0.160 0.000 1.613 79 M CA 0.446 55.556 55.300 -0.316 0.000 1.387 79 M CB -1.108 31.271 32.600 -0.367 0.000 1.761 79 M HN 0.370 nan 8.290 nan 0.000 0.459 80 T N 1.931 116.392 114.554 -0.155 0.000 2.897 80 T HA 0.250 4.600 4.350 -0.000 0.000 0.278 80 T C 0.751 175.419 174.700 -0.053 0.000 0.981 80 T CA -0.522 61.560 62.100 -0.030 0.000 0.973 80 T CB 0.459 69.341 68.868 0.023 0.000 1.092 80 T HN 0.631 nan 8.240 nan 0.000 0.543 81 Y N 1.935 122.188 120.300 -0.079 0.000 2.128 81 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 81 Y C 2.546 178.340 175.900 -0.177 0.000 1.154 81 Y CA 2.294 60.319 58.100 -0.125 0.000 1.149 81 Y CB -0.388 38.017 38.460 -0.091 0.000 0.976 81 Y HN 0.798 nan 8.280 nan 0.000 0.505 82 K N 0.016 120.381 120.400 -0.058 0.000 2.057 82 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 82 K C 2.248 178.721 176.600 -0.212 0.000 1.049 82 K CA 1.437 57.641 56.287 -0.139 0.000 0.931 82 K CB -0.759 31.742 32.500 0.001 0.000 0.714 82 K HN 0.278 nan 8.250 nan 0.000 0.440 83 A N 1.775 124.476 122.820 -0.199 0.000 1.930 83 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 83 A C 2.516 179.868 177.584 -0.387 0.000 1.175 83 A CA 1.544 53.426 52.037 -0.258 0.000 0.627 83 A CB -0.775 18.018 19.000 -0.344 0.000 0.815 83 A HN 0.474 nan 8.150 nan 0.000 0.443 84 A N -0.485 122.078 122.820 -0.427 0.000 1.877 84 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 84 A C 2.250 179.664 177.584 -0.283 0.000 1.186 84 A CA 1.828 53.647 52.037 -0.363 0.000 0.620 84 A CB -0.996 17.839 19.000 -0.274 0.000 0.822 84 A HN 0.359 nan 8.150 nan 0.000 0.443 85 V N 0.755 120.378 119.914 -0.485 0.000 2.261 85 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 85 V C 2.227 178.020 176.094 -0.502 0.000 1.047 85 V CA 2.413 64.351 62.300 -0.603 0.000 1.015 85 V CB -0.918 30.450 31.823 -0.758 0.000 0.642 85 V HN 0.515 nan 8.190 nan 0.000 0.446 86 D N -0.178 120.049 120.400 -0.290 0.000 2.158 86 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 86 D C 1.886 178.211 176.300 0.042 0.000 0.995 86 D CA 1.229 55.177 54.000 -0.087 0.000 0.846 86 D CB -0.346 40.424 40.800 -0.050 0.000 0.941 86 D HN 0.346 nan 8.370 nan 0.000 0.456 87 L N 0.766 122.003 121.223 0.024 0.000 2.027 87 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 87 L C 2.087 179.200 176.870 0.405 0.000 1.074 87 L CA 1.644 56.609 54.840 0.209 0.000 0.745 87 L CB -0.770 41.327 42.059 0.062 0.000 0.898 87 L HN -0.141 nan 8.230 nan 0.000 0.433 88 S N -1.265 114.611 115.700 0.292 0.000 2.399 88 S HA -0.220 4.250 4.470 -0.000 0.000 0.231 88 S C 1.806 176.644 174.600 0.398 0.000 1.022 88 S CA 1.467 59.851 58.200 0.306 0.000 0.983 88 S CB -0.773 62.370 63.200 -0.096 0.000 0.803 88 S HN 0.668 nan 8.310 nan 0.000 0.480 89 H N -0.683 118.547 119.070 0.267 0.000 2.357 89 H HA -0.035 4.521 4.556 -0.000 0.000 0.301 89 H C 2.023 177.484 175.328 0.222 0.000 1.082 89 H CA 1.266 57.433 56.048 0.199 0.000 1.342 89 H CB -0.131 29.714 29.762 0.137 0.000 1.389 89 H HN 0.344 nan 8.280 nan 0.000 0.511 90 F N 1.824 121.923 119.950 0.248 0.000 2.026 90 F HA -0.215 4.312 4.527 -0.000 0.000 0.296 90 F C 1.944 177.867 175.800 0.205 0.000 1.133 90 F CA 1.443 59.557 58.000 0.189 0.000 1.188 90 F CB -0.766 38.336 39.000 0.170 0.000 0.968 90 F HN -0.010 nan 8.300 nan 0.000 0.476 91 L N -0.037 121.271 121.223 0.141 0.000 2.450 91 L HA -0.164 4.176 4.340 -0.000 0.000 0.224 91 L C 2.131 179.075 176.870 0.124 0.000 1.149 91 L CA 1.249 56.132 54.840 0.073 0.000 0.816 91 L CB -0.774 41.477 42.059 0.319 0.000 0.932 91 L HN 0.165 nan 8.230 nan 0.000 0.449 92 K N 0.623 121.102 120.400 0.131 0.000 2.202 92 K HA -0.037 4.283 4.320 -0.000 0.000 0.201 92 K C 1.824 178.365 176.600 -0.097 0.000 1.051 92 K CA 0.859 57.125 56.287 -0.034 0.000 0.977 92 K CB 0.181 32.465 32.500 -0.361 0.000 0.792 92 K HN 0.181 nan 8.250 nan 0.000 0.469 93 E N 0.467 120.633 120.200 -0.056 0.000 2.051 93 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 93 E C 1.790 178.345 176.600 -0.076 0.000 0.991 93 E CA 1.312 57.680 56.400 -0.054 0.000 0.799 93 E CB -0.057 29.654 29.700 0.017 0.000 0.748 93 E HN 0.219 nan 8.360 nan 0.000 0.449 94 K N 0.280 120.599 120.400 -0.136 0.000 2.097 94 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 94 K C 0.690 177.226 176.600 -0.107 0.000 1.049 94 K CA 1.083 57.275 56.287 -0.158 0.000 0.933 94 K CB -0.125 32.191 32.500 -0.308 0.000 0.717 94 K HN 0.220 nan 8.250 nan 0.000 0.442 95 G N -1.945 106.803 108.800 -0.087 0.000 2.795 95 G HA2 0.062 4.022 3.960 -0.000 0.000 0.664 95 G HA3 0.062 4.022 3.960 -0.000 0.000 0.664 95 G C 0.475 175.335 174.900 -0.066 0.000 1.381 95 G CA -0.267 44.799 45.100 -0.056 0.000 0.853 95 G HN 0.795 nan 8.290 nan 0.000 0.545 96 G N -1.339 107.435 108.800 -0.044 0.000 3.211 96 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.206 96 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.206 96 G C 1.549 176.414 174.900 -0.060 0.000 1.418 96 G CA 1.119 46.181 45.100 -0.064 0.000 0.958 96 G HN 2.188 nan 8.290 nan 0.000 0.567 97 L N 2.418 123.573 121.223 -0.114 0.000 2.131 97 L HA 0.330 4.670 4.340 -0.000 0.000 0.210 97 L C 1.218 178.090 176.870 0.004 0.000 1.092 97 L CA 2.372 57.086 54.840 -0.210 0.000 0.759 97 L CB -0.504 41.277 42.059 -0.462 0.000 0.903 97 L HN 0.572 nan 8.230 nan 0.000 0.435 98 E N -0.228 120.039 120.200 0.113 0.000 2.328 98 E HA 0.374 4.724 4.350 -0.000 0.000 0.265 98 E C 1.103 177.804 176.600 0.167 0.000 1.057 98 E CA 0.735 57.276 56.400 0.234 0.000 0.916 98 E CB -0.211 29.608 29.700 0.199 0.000 0.993 98 E HN 0.416 nan 8.360 nan 0.000 0.446 99 G N 3.580 112.503 108.800 0.204 0.000 2.268 99 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.240 99 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.240 99 G C 0.053 175.047 174.900 0.157 0.000 1.010 99 G CA -0.014 45.174 45.100 0.147 0.000 0.618 99 G HN 0.620 nan 8.290 nan 0.000 0.516 100 L N 2.182 123.531 121.223 0.210 0.000 2.525 100 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 100 L C 0.831 177.883 176.870 0.303 0.000 1.218 100 L CA -0.284 54.703 54.840 0.245 0.000 0.878 100 L CB 0.215 42.437 42.059 0.272 0.000 1.127 100 L HN 0.252 nan 8.230 nan 0.000 0.492 101 I N 4.572 125.253 120.570 0.184 0.000 2.696 101 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 101 I C 0.547 176.719 176.117 0.091 0.000 1.129 101 I CA 0.256 61.613 61.300 0.095 0.000 1.410 101 I CB 0.015 38.043 38.000 0.047 0.000 1.399 101 I HN 0.508 nan 8.210 nan 0.000 0.579 102 H N 4.635 123.571 119.070 -0.223 0.000 2.487 102 H HA 0.663 5.219 4.556 -0.000 0.000 0.333 102 H C -0.760 174.445 175.328 -0.204 0.000 1.114 102 H CA -0.205 55.578 56.048 -0.441 0.000 1.310 102 H CB 1.390 30.681 29.762 -0.785 0.000 1.462 102 H HN 0.757 nan 8.280 nan 0.000 0.516 103 S N 4.167 119.379 115.700 -0.814 0.000 2.535 103 S HA 0.067 4.537 4.470 -0.000 0.000 0.272 103 S C 0.479 174.740 174.600 -0.564 0.000 1.149 103 S CA -0.973 56.925 58.200 -0.503 0.000 0.888 103 S CB 2.266 65.355 63.200 -0.185 0.000 1.110 103 S HN 0.666 nan 8.310 nan 0.000 0.463 104 Q N 1.272 120.875 119.800 -0.327 0.000 2.112 104 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 104 Q C 2.087 178.035 176.000 -0.086 0.000 0.987 104 Q CA 2.197 57.905 55.803 -0.159 0.000 0.858 104 Q CB -0.397 28.302 28.738 -0.066 0.000 0.905 104 Q HN 0.849 nan 8.270 nan 0.000 0.420 105 R N 0.809 121.265 120.500 -0.074 0.000 2.127 105 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 105 R C 1.969 178.269 176.300 -0.000 0.000 1.134 105 R CA 1.597 57.678 56.100 -0.032 0.000 0.975 105 R CB -0.202 30.080 30.300 -0.030 0.000 0.865 105 R HN 0.127 nan 8.270 nan 0.000 0.447 106 R N -0.383 120.125 120.500 0.014 0.000 2.062 106 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 106 R C 2.377 178.795 176.300 0.197 0.000 1.125 106 R CA 1.440 57.607 56.100 0.111 0.000 0.966 106 R CB -0.341 30.089 30.300 0.218 0.000 0.861 106 R HN 0.406 nan 8.270 nan 0.000 0.433 107 Q N 0.788 120.750 119.800 0.270 0.000 2.181 107 Q HA -0.208 4.131 4.340 -0.000 0.000 0.205 107 Q C 0.700 176.773 176.000 0.121 0.000 0.980 107 Q CA 1.896 57.918 55.803 0.365 0.000 0.862 107 Q CB 0.126 29.080 28.738 0.359 0.000 0.905 107 Q HN 0.252 nan 8.270 nan 0.000 0.429 108 D N 0.119 120.549 120.400 0.049 0.000 2.137 108 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 108 D C 1.784 178.096 176.300 0.020 0.000 0.970 108 D CA 0.874 54.870 54.000 -0.008 0.000 0.837 108 D CB -0.112 40.674 40.800 -0.023 0.000 0.981 108 D HN 0.330 nan 8.370 nan 0.000 0.475 109 I N 0.593 121.191 120.570 0.047 0.000 2.361 109 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 109 I C 2.397 178.593 176.117 0.132 0.000 1.133 109 I CA 0.567 61.912 61.300 0.074 0.000 1.413 109 I CB -0.003 38.019 38.000 0.037 0.000 1.073 109 I HN 0.025 nan 8.210 nan 0.000 0.424 110 L N 0.458 121.741 121.223 0.101 0.000 2.027 110 L HA -0.238 4.102 4.340 -0.000 0.000 0.206 110 L C 1.969 178.962 176.870 0.204 0.000 1.074 110 L CA 1.797 56.732 54.840 0.159 0.000 0.745 110 L CB -0.312 41.771 42.059 0.039 0.000 0.898 110 L HN 0.201 nan 8.230 nan 0.000 0.433 111 D N -0.169 120.260 120.400 0.048 0.000 2.123 111 D HA -0.229 4.411 4.640 -0.000 0.000 0.196 111 D C 2.269 178.619 176.300 0.084 0.000 0.992 111 D CA 1.344 55.325 54.000 -0.032 0.000 0.833 111 D CB -0.072 40.592 40.800 -0.228 0.000 0.954 111 D HN 0.274 nan 8.370 nan 0.000 0.455 112 L N -1.038 120.239 121.223 0.090 0.000 2.072 112 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 112 L C 2.169 179.208 176.870 0.281 0.000 1.079 112 L CA 0.616 55.533 54.840 0.129 0.000 0.752 112 L CB -0.400 41.737 42.059 0.129 0.000 0.906 112 L HN 0.237 nan 8.230 nan 0.000 0.436 113 W N 1.157 122.554 121.300 0.162 0.000 2.338 113 W HA -0.242 4.418 4.660 -0.000 0.000 0.304 113 W C 2.322 178.955 176.519 0.190 0.000 1.212 113 W CA 1.374 58.829 57.345 0.184 0.000 1.264 113 W CB -0.046 29.488 29.460 0.124 0.000 1.142 113 W HN -0.024 nan 8.180 nan 0.000 0.512 114 I N -0.322 120.321 120.570 0.122 0.000 2.315 114 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 114 I C 2.218 178.338 176.117 0.005 0.000 1.117 114 I CA 1.462 62.757 61.300 -0.008 0.000 1.404 114 I CB -2.017 36.144 38.000 0.268 0.000 1.071 114 I HN 0.111 nan 8.210 nan 0.000 0.419 115 Y N 1.694 121.979 120.300 -0.026 0.000 2.224 115 Y HA -0.241 4.309 4.550 -0.000 0.000 0.289 115 Y C 2.814 178.607 175.900 -0.178 0.000 1.146 115 Y CA 1.804 59.838 58.100 -0.110 0.000 1.182 115 Y CB -0.354 37.994 38.460 -0.186 0.000 0.983 115 Y HN 0.197 nan 8.280 nan 0.000 0.524 116 H N -0.829 118.117 119.070 -0.207 0.000 2.343 116 H HA -0.059 4.497 4.556 0.000 0.000 0.303 116 H C 2.420 177.556 175.328 -0.319 0.000 1.068 116 H CA 2.183 58.051 56.048 -0.299 0.000 1.359 116 H CB -0.685 29.029 29.762 -0.080 0.000 1.402 116 H HN 0.526 nan 8.280 nan 0.000 0.515 117 T N -1.108 113.305 114.554 -0.235 0.000 2.894 117 T HA -0.047 4.303 4.350 -0.000 0.000 0.258 117 T C 1.755 176.257 174.700 -0.331 0.000 1.043 117 T CA 0.617 62.528 62.100 -0.315 0.000 1.141 117 T CB 0.186 68.749 68.868 -0.509 0.000 0.873 117 T HN 0.160 nan 8.240 nan 0.000 0.449 118 Q N 1.004 120.582 119.800 -0.370 0.000 2.226 118 Q HA 0.302 4.642 4.340 -0.000 0.000 0.199 118 Q C 1.930 177.582 176.000 -0.581 0.000 0.945 118 Q CA 1.102 56.622 55.803 -0.471 0.000 0.861 118 Q CB -0.075 28.381 28.738 -0.470 0.000 0.953 118 Q HN 0.782 nan 8.270 nan 0.000 0.490 119 G N 0.469 108.987 108.800 -0.470 0.000 2.135 119 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.183 119 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.183 119 G C -0.771 173.995 174.900 -0.223 0.000 1.004 119 G CA -0.420 44.450 45.100 -0.384 0.000 0.677 119 G HN 0.149 nan 8.290 nan 0.000 0.512 120 Y N 0.172 120.512 120.300 0.066 0.000 2.404 120 Y HA 0.547 5.097 4.550 0.000 0.000 0.344 120 Y C 0.869 176.987 175.900 0.363 0.000 0.995 120 Y CA -1.805 56.381 58.100 0.144 0.000 1.201 120 Y CB 0.221 38.640 38.460 -0.068 0.000 1.151 120 Y HN 0.215 nan 8.280 nan 0.000 0.517 121 F N 6.695 126.873 119.950 0.379 0.000 2.612 121 F HA 0.113 4.640 4.527 -0.000 0.000 0.389 121 F C -1.645 174.303 175.800 0.245 0.000 1.055 121 F CA -2.050 56.106 58.000 0.260 0.000 1.232 121 F CB 0.613 39.711 39.000 0.163 0.000 1.044 121 F HN 0.411 nan 8.300 nan 0.000 0.560 122 P HA -0.073 nan 4.420 nan 0.000 0.292 122 P C -0.844 176.224 177.300 -0.387 0.000 1.493 122 P CA 0.814 63.642 63.100 -0.455 0.000 0.786 122 P CB -0.424 30.866 31.700 -0.684 0.000 1.716 123 D N -2.418 117.919 120.400 -0.104 0.000 2.673 123 D HA 0.001 4.641 4.640 -0.000 0.000 0.278 123 D C 0.615 176.906 176.300 -0.015 0.000 1.393 123 D CA -0.554 53.423 54.000 -0.038 0.000 0.805 123 D CB -0.778 40.146 40.800 0.206 0.000 1.110 123 D HN 0.358 nan 8.370 nan 0.000 0.476 124 W N -0.145 121.101 121.300 -0.090 0.000 2.940 124 W HA 0.286 4.946 4.660 -0.000 0.000 0.297 124 W C 0.273 176.631 176.519 -0.269 0.000 1.149 124 W CA -0.356 56.905 57.345 -0.141 0.000 1.564 124 W CB 0.012 29.373 29.460 -0.165 0.000 1.010 124 W HN -0.020 nan 8.180 nan 0.000 0.578 125 Q N 2.762 121.760 119.800 -1.336 0.000 3.150 125 Q HA 0.168 4.508 4.340 -0.000 0.000 0.297 125 Q C -1.262 174.284 176.000 -0.757 0.000 1.382 125 Q CA 0.054 55.111 55.803 -1.243 0.000 1.059 125 Q CB -0.678 27.072 28.738 -1.648 0.000 1.559 125 Q HN 0.205 nan 8.270 nan 0.000 0.548 126 N N 1.899 120.265 118.700 -0.557 0.000 2.511 126 N HA 0.225 4.965 4.740 -0.000 0.000 0.249 126 N C -1.337 173.908 175.510 -0.441 0.000 0.971 126 N CA -0.453 52.339 53.050 -0.429 0.000 0.938 126 N CB 0.850 39.176 38.487 -0.269 0.000 1.131 126 N HN 0.261 nan 8.380 nan 0.000 0.505 127 Y N 0.244 120.520 120.300 -0.041 0.000 2.262 127 Y HA 0.276 4.826 4.550 -0.000 0.000 0.368 127 Y C 1.635 177.433 175.900 -0.169 0.000 1.352 127 Y CA -0.656 57.422 58.100 -0.037 0.000 1.760 127 Y CB 0.277 38.687 38.460 -0.084 0.000 1.627 127 Y HN 0.289 nan 8.280 nan 0.000 0.606 128 T N -0.363 114.199 114.554 0.013 0.000 2.945 128 T HA 0.465 4.815 4.350 -0.000 0.000 0.286 128 T C -2.823 171.751 174.700 -0.210 0.000 1.025 128 T CA -2.469 59.499 62.100 -0.220 0.000 1.039 128 T CB 1.444 70.247 68.868 -0.108 0.000 1.068 128 T HN 0.313 nan 8.240 nan 0.000 0.497 129 P HA 0.216 nan 4.420 nan 0.000 0.267 129 P C 0.724 177.981 177.300 -0.071 0.000 1.205 129 P CA 0.013 63.036 63.100 -0.127 0.000 0.765 129 P CB 0.481 32.142 31.700 -0.066 0.000 0.828 130 G N 4.569 113.341 108.800 -0.047 0.000 2.481 130 G HA2 0.284 4.244 3.960 -0.000 0.000 0.251 130 G HA3 0.284 4.244 3.960 -0.000 0.000 0.251 130 G C -1.910 173.009 174.900 0.030 0.000 1.492 130 G CA -0.652 44.436 45.100 -0.021 0.000 1.060 130 G HN 0.467 nan 8.290 nan 0.000 0.553 131 P HA 0.520 nan 4.420 nan 0.000 0.276 131 P C 0.377 177.672 177.300 -0.008 0.000 1.261 131 P CA 0.872 63.969 63.100 -0.007 0.000 0.800 131 P CB 1.099 32.798 31.700 -0.000 0.000 1.066 132 G N -0.928 107.847 108.800 -0.042 0.000 2.451 132 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.208 132 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.208 132 G C -0.815 174.005 174.900 -0.134 0.000 1.248 132 G CA -0.353 44.715 45.100 -0.054 0.000 0.989 132 G HN 0.504 nan 8.290 nan 0.000 0.559 133 V N 0.532 120.335 119.914 -0.185 0.000 2.637 133 V HA 0.503 4.623 4.120 -0.000 0.000 0.296 133 V C 0.851 176.601 176.094 -0.574 0.000 1.046 133 V CA 0.267 62.327 62.300 -0.400 0.000 1.066 133 V CB 1.195 32.725 31.823 -0.487 0.000 0.968 133 V HN 0.670 nan 8.190 nan 0.000 0.483 134 R N 3.657 123.855 120.500 -0.504 0.000 2.280 134 R HA 0.404 4.744 4.340 -0.000 0.000 0.326 134 R C -1.051 175.136 176.300 -0.188 0.000 1.080 134 R CA -0.332 55.571 56.100 -0.329 0.000 1.002 134 R CB -0.045 30.064 30.300 -0.317 0.000 1.136 134 R HN 0.591 nan 8.270 nan 0.000 0.509 135 Y N 3.821 124.248 120.300 0.212 0.000 2.359 135 Y HA 0.220 4.770 4.550 -0.000 0.000 0.330 135 Y C -1.554 174.567 175.900 0.368 0.000 1.143 135 Y CA -2.555 55.712 58.100 0.279 0.000 1.318 135 Y CB 0.267 38.879 38.460 0.254 0.000 1.234 135 Y HN 0.446 nan 8.280 nan 0.000 0.522 136 P HA 0.040 nan 4.420 nan 0.000 0.271 136 P C 0.222 177.758 177.300 0.393 0.000 1.216 136 P CA 0.107 63.461 63.100 0.424 0.000 0.776 136 P CB 1.228 33.288 31.700 0.600 0.000 0.881 137 L N 0.831 122.227 121.223 0.289 0.000 2.375 137 L HA 0.048 4.388 4.340 -0.000 0.000 0.215 137 L C 1.120 178.320 176.870 0.550 0.000 1.108 137 L CA 0.943 56.081 54.840 0.496 0.000 0.830 137 L CB -0.691 41.515 42.059 0.245 0.000 0.959 137 L HN 0.333 nan 8.230 nan 0.000 0.457 138 T N 1.907 116.681 114.554 0.367 0.000 2.738 138 T HA 0.098 4.448 4.350 -0.000 0.000 0.294 138 T C -0.198 174.662 174.700 0.267 0.000 0.914 138 T CA -0.230 62.071 62.100 0.336 0.000 1.052 138 T CB -0.116 68.944 68.868 0.322 0.000 0.897 138 T HN -0.085 nan 8.240 nan 0.000 0.522 139 F N 3.546 123.435 119.950 -0.102 0.000 2.557 139 F HA 0.418 4.945 4.527 -0.000 0.000 0.384 139 F C 1.314 177.141 175.800 0.045 0.000 1.057 139 F CA 0.510 58.368 58.000 -0.238 0.000 1.169 139 F CB -0.366 38.464 39.000 -0.284 0.000 1.070 139 F HN 0.780 nan 8.300 nan 0.000 0.554 140 G N 4.974 113.625 108.800 -0.249 0.000 2.316 140 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.203 140 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.203 140 G C -0.126 174.606 174.900 -0.279 0.000 0.999 140 G CA -0.189 44.554 45.100 -0.595 0.000 0.649 140 G HN 0.719 nan 8.290 nan 0.000 0.489 141 W N 2.671 123.857 121.300 -0.189 0.000 2.481 141 W HA 0.474 5.134 4.660 -0.000 0.000 0.320 141 W C 0.132 176.621 176.519 -0.050 0.000 1.209 141 W CA -0.467 56.862 57.345 -0.027 0.000 1.400 141 W CB 0.641 30.223 29.460 0.203 0.000 1.361 141 W HN 0.167 nan 8.180 nan 0.000 0.456 142 C N 6.322 125.246 119.300 -0.626 0.000 2.269 142 C HA 0.168 4.628 4.460 -0.000 0.000 0.378 142 C C -0.300 174.037 174.990 -1.090 0.000 1.319 142 C CA -0.133 58.365 59.018 -0.867 0.000 1.721 142 C CB -2.285 24.764 27.740 -1.151 0.000 1.998 142 C HN 0.421 nan 8.230 nan 0.000 0.582 143 Y N 1.303 121.091 120.300 -0.854 0.000 2.485 143 Y HA 0.584 5.134 4.550 -0.000 0.000 0.345 143 Y C 0.299 176.223 175.900 0.040 0.000 0.998 143 Y CA -0.813 57.032 58.100 -0.425 0.000 1.059 143 Y CB 1.310 39.494 38.460 -0.461 0.000 1.234 143 Y HN 0.256 nan 8.280 nan 0.000 0.461 144 K N 1.581 122.144 120.400 0.273 0.000 2.509 144 K HA 0.765 5.085 4.320 -0.000 0.000 0.266 144 K C -2.063 174.457 176.600 -0.133 0.000 0.987 144 K CA -0.951 55.419 56.287 0.137 0.000 0.868 144 K CB 1.925 34.492 32.500 0.111 0.000 1.421 144 K HN 0.574 nan 8.250 nan 0.000 0.444 145 L N 1.913 122.882 121.223 -0.424 0.000 2.287 145 L HA 0.451 4.791 4.340 -0.000 0.000 0.287 145 L C -0.847 175.811 176.870 -0.354 0.000 1.022 145 L CA -1.266 53.241 54.840 -0.554 0.000 0.814 145 L CB 1.709 43.215 42.059 -0.922 0.000 1.217 145 L HN 0.357 nan 8.230 nan 0.000 0.420 146 V N 4.889 124.665 119.914 -0.230 0.000 2.398 146 V HA 0.360 4.480 4.120 -0.000 0.000 0.286 146 V C -2.003 174.014 176.094 -0.129 0.000 1.026 146 V CA -1.758 60.453 62.300 -0.148 0.000 0.868 146 V CB 1.753 33.540 31.823 -0.060 0.000 0.982 146 V HN 0.587 nan 8.190 nan 0.000 0.443 147 P HA 0.346 nan 4.420 nan 0.000 0.271 147 P C -0.873 176.396 177.300 -0.052 0.000 1.226 147 P CA 0.255 63.303 63.100 -0.087 0.000 0.765 147 P CB 1.302 32.955 31.700 -0.077 0.000 0.835 180 V N 4.295 124.185 119.914 -0.040 0.000 2.539 180 V HA 0.000 4.120 4.120 -0.000 0.000 0.300 180 V C 0.618 176.672 176.094 -0.067 0.000 1.019 180 V CA 0.793 63.067 62.300 -0.042 0.000 1.160 180 V CB -0.305 31.501 31.823 -0.028 0.000 0.901 180 V HN 0.469 nan 8.190 nan 0.000 0.481 181 L N 5.312 126.481 121.223 -0.091 0.000 2.322 181 L HA 0.792 5.132 4.340 -0.000 0.000 0.269 181 L C -0.015 176.763 176.870 -0.154 0.000 1.012 181 L CA -0.666 54.076 54.840 -0.163 0.000 0.815 181 L CB 1.989 43.867 42.059 -0.302 0.000 1.295 181 L HN 0.845 nan 8.230 nan 0.000 0.438 182 E N 0.199 120.294 120.200 -0.175 0.000 2.331 182 E HA 0.283 4.633 4.350 -0.000 0.000 0.275 182 E C -1.613 174.942 176.600 -0.075 0.000 0.895 182 E CA -0.881 55.467 56.400 -0.087 0.000 0.753 182 E CB 1.284 31.000 29.700 0.025 0.000 1.216 182 E HN 0.352 nan 8.360 nan 0.000 0.434 183 W N 2.304 123.608 121.300 0.008 0.000 2.231 183 W HA 0.147 4.807 4.660 0.000 0.000 0.341 183 W C 0.244 176.838 176.519 0.124 0.000 1.298 183 W CA 0.155 57.522 57.345 0.036 0.000 1.266 183 W CB 0.813 30.283 29.460 0.018 0.000 1.172 183 W HN 0.411 nan 8.180 nan 0.000 0.568 184 R N 3.750 124.505 120.500 0.426 0.000 2.510 184 R HA 0.144 4.484 4.340 -0.000 0.000 0.287 184 R C -1.082 175.410 176.300 0.319 0.000 1.084 184 R CA -1.073 55.227 56.100 0.334 0.000 0.934 184 R CB 1.169 31.567 30.300 0.163 0.000 1.201 184 R HN 0.312 nan 8.270 nan 0.000 0.431 185 F N 3.100 123.088 119.950 0.063 0.000 2.456 185 F HA 0.230 4.757 4.527 -0.000 0.000 0.358 185 F C -0.043 175.648 175.800 -0.181 0.000 1.095 185 F CA 0.045 57.817 58.000 -0.380 0.000 1.216 185 F CB 0.636 39.370 39.000 -0.442 0.000 1.125 185 F HN 0.348 nan 8.300 nan 0.000 0.549 186 D N 3.697 123.759 120.400 -0.564 0.000 2.323 186 D HA 0.086 4.726 4.640 -0.000 0.000 0.242 186 D C 0.463 176.454 176.300 -0.516 0.000 1.347 186 D CA 0.034 53.874 54.000 -0.266 0.000 0.988 186 D CB 1.118 41.872 40.800 -0.076 0.000 1.314 186 D HN 0.510 nan 8.370 nan 0.000 0.564 187 S N 3.069 118.500 115.700 -0.449 0.000 2.493 187 S HA -0.166 4.304 4.470 -0.000 0.000 0.243 187 S C 1.682 176.254 174.600 -0.047 0.000 0.991 187 S CA 0.472 58.490 58.200 -0.303 0.000 0.957 187 S CB -0.130 63.143 63.200 0.121 0.000 0.756 187 S HN 0.485 nan 8.310 nan 0.000 0.521 188 R N 0.759 121.295 120.500 0.059 0.000 2.152 188 R HA 0.097 4.437 4.340 -0.000 0.000 0.232 188 R C 1.997 178.419 176.300 0.203 0.000 1.117 188 R CA 1.373 57.616 56.100 0.238 0.000 0.981 188 R CB -0.703 29.697 30.300 0.165 0.000 0.870 188 R HN 0.467 nan 8.270 nan 0.000 0.451 189 L N -0.037 121.194 121.223 0.013 0.000 2.261 189 L HA -0.134 4.206 4.340 -0.000 0.000 0.216 189 L C 2.315 179.144 176.870 -0.068 0.000 1.114 189 L CA 0.941 55.794 54.840 0.021 0.000 0.777 189 L CB -0.427 41.600 42.059 -0.053 0.000 0.910 189 L HN 0.202 nan 8.230 nan 0.000 0.440 190 A N -1.304 121.310 122.820 -0.343 0.000 2.208 190 A HA 0.035 4.355 4.320 -0.000 0.000 0.209 190 A C 1.626 178.682 177.584 -0.880 0.000 1.161 190 A CA 0.769 52.359 52.037 -0.745 0.000 0.782 190 A CB -0.274 18.187 19.000 -0.898 0.000 0.816 190 A HN 0.349 nan 8.150 nan 0.000 0.477 191 F N -1.729 118.268 119.950 0.078 0.000 2.667 191 F HA 0.262 4.789 4.527 -0.000 0.000 0.288 191 F C 0.342 176.183 175.800 0.069 0.000 1.086 191 F CA -0.166 57.887 58.000 0.089 0.000 1.297 191 F CB 0.068 39.080 39.000 0.018 0.000 1.059 191 F HN 0.154 nan 8.300 nan 0.000 0.624 192 H N -1.593 117.710 119.070 0.389 0.000 2.505 192 H HA 0.264 4.820 4.556 -0.000 0.000 0.338 192 H C -0.823 174.664 175.328 0.264 0.000 1.057 192 H CA -0.588 55.611 56.048 0.252 0.000 1.202 192 H CB 0.779 30.618 29.762 0.129 0.000 1.466 192 H HN 0.063 nan 8.280 nan 0.000 0.499 193 H N 3.878 122.976 119.070 0.046 0.000 2.680 193 H HA 0.089 4.645 4.556 -0.000 0.000 0.224 193 H C 1.214 176.489 175.328 -0.089 0.000 1.866 193 H CA -0.416 55.564 56.048 -0.114 0.000 1.302 193 H CB 0.254 29.655 29.762 -0.601 0.000 1.709 193 H HN 0.535 nan 8.280 nan 0.000 0.537 194 V N 2.902 122.891 119.914 0.125 0.000 2.469 194 V HA -0.248 3.872 4.120 -0.000 0.000 0.251 194 V C 1.978 178.079 176.094 0.012 0.000 1.064 194 V CA 2.180 64.434 62.300 -0.076 0.000 1.066 194 V CB -0.651 30.929 31.823 -0.405 0.000 0.667 194 V HN 0.778 nan 8.190 nan 0.000 0.461 195 A N -0.506 122.470 122.820 0.260 0.000 2.263 195 A HA -0.022 4.298 4.320 -0.000 0.000 0.205 195 A C 2.221 180.040 177.584 0.392 0.000 1.226 195 A CA 1.369 53.688 52.037 0.469 0.000 0.810 195 A CB -0.486 18.882 19.000 0.614 0.000 0.784 195 A HN 0.717 nan 8.150 nan 0.000 0.486 196 R N -1.552 118.934 120.500 -0.024 0.000 2.561 196 R HA 0.139 4.479 4.340 -0.000 0.000 0.213 196 R C 1.325 177.535 176.300 -0.149 0.000 0.885 196 R CA 0.569 56.477 56.100 -0.321 0.000 1.002 196 R CB 0.035 29.521 30.300 -1.356 0.000 1.432 196 R HN 0.408 nan 8.270 nan 0.000 0.651 197 E N 0.641 120.763 120.200 -0.129 0.000 2.106 197 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 197 E C 1.293 177.856 176.600 -0.063 0.000 0.984 197 E CA 1.218 57.563 56.400 -0.091 0.000 0.806 197 E CB 0.175 29.830 29.700 -0.075 0.000 0.750 197 E HN 0.143 nan 8.360 nan 0.000 0.458 198 L N -0.107 121.086 121.223 -0.049 0.000 2.071 198 L HA -0.038 4.302 4.340 -0.000 0.000 0.201 198 L C 1.137 177.863 176.870 -0.240 0.000 1.076 198 L CA 1.455 56.213 54.840 -0.135 0.000 0.755 198 L CB -0.182 41.819 42.059 -0.097 0.000 0.915 198 L HN 0.167 nan 8.230 nan 0.000 0.445 199 H N 0.098 119.326 119.070 0.263 0.000 2.328 199 H HA 0.249 4.805 4.556 -0.000 0.000 0.230 199 H C -1.611 173.942 175.328 0.375 0.000 1.481 199 H CA -1.548 54.698 56.048 0.330 0.000 1.306 199 H CB 0.506 30.598 29.762 0.550 0.000 1.531 199 H HN 0.169 nan 8.280 nan 0.000 0.533 200 P HA -0.172 nan 4.420 nan 0.000 0.223 200 P C 0.725 178.150 177.300 0.208 0.000 1.144 200 P CA 0.948 64.221 63.100 0.287 0.000 0.783 200 P CB 0.590 32.351 31.700 0.102 0.000 0.771 201 E N 0.162 120.354 120.200 -0.014 0.000 2.058 201 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 201 E C 1.729 178.119 176.600 -0.349 0.000 0.997 201 E CA 1.368 57.624 56.400 -0.241 0.000 0.801 201 E CB -1.576 27.855 29.700 -0.449 0.000 0.746 201 E HN 0.420 nan 8.360 nan 0.000 0.450 202 Y N -0.478 119.682 120.300 -0.233 0.000 2.716 202 Y HA 0.020 4.570 4.550 -0.000 0.000 0.302 202 Y C 0.100 175.470 175.900 -0.882 0.000 1.160 202 Y CA 0.207 57.948 58.100 -0.597 0.000 1.362 202 Y CB -0.587 37.386 38.460 -0.812 0.000 0.988 202 Y HN -0.090 nan 8.280 nan 0.000 0.546 203 F N 0.000 119.996 119.950 0.077 0.000 2.286 203 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 203 F CA 0.000 58.022 58.000 0.036 0.000 1.383 203 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574