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 2zxw_1_E DATA FIRST_RESID 6 DATA SEQUENCE ETDEEFDARW VTYFNKPDID AWELRKGMNT LVGYDLVPEP KIIDAALRAC DATA SEQUENCE RRLNDFASAV RILEVVKDKA GPHKEIYPYV IQELRPTLNE LGISTPEELG DATA SEQUENCE LDKV 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.624 176.600 0.040 0.000 1.382 6 E CA 0.000 56.424 56.400 0.040 0.000 0.976 6 E CB 0.000 29.738 29.700 0.063 0.000 0.812 7 T N -0.406 114.175 114.554 0.045 0.000 2.766 7 T HA 0.131 4.481 4.350 -0.000 0.000 0.295 7 T C 0.449 175.188 174.700 0.066 0.000 1.024 7 T CA 0.313 62.436 62.100 0.038 0.000 1.018 7 T CB 0.654 69.543 68.868 0.035 0.000 1.002 7 T HN 0.440 nan 8.240 nan 0.000 0.532 8 D N 0.661 121.085 120.400 0.040 0.000 2.117 8 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 8 D C 2.024 178.409 176.300 0.142 0.000 0.987 8 D CA 1.370 55.406 54.000 0.059 0.000 0.829 8 D CB -0.179 40.629 40.800 0.012 0.000 0.961 8 D HN 0.731 nan 8.370 nan 0.000 0.460 9 E N 0.513 120.775 120.200 0.104 0.000 2.152 9 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 9 E C 1.921 178.593 176.600 0.120 0.000 0.983 9 E CA 0.596 57.060 56.400 0.108 0.000 0.818 9 E CB -0.037 29.705 29.700 0.070 0.000 0.758 9 E HN 0.412 nan 8.360 nan 0.000 0.467 10 E N -0.300 119.968 120.200 0.113 0.000 2.107 10 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 10 E C 1.689 178.359 176.600 0.117 0.000 0.982 10 E CA 0.598 57.052 56.400 0.091 0.000 0.809 10 E CB -0.186 29.556 29.700 0.070 0.000 0.756 10 E HN 0.221 nan 8.360 nan 0.000 0.459 11 F N 2.782 122.758 119.950 0.045 0.000 2.043 11 F HA -0.271 4.256 4.527 0.000 0.000 0.297 11 F C 1.737 177.654 175.800 0.195 0.000 1.121 11 F CA 1.944 60.000 58.000 0.093 0.000 1.199 11 F CB -0.128 38.904 39.000 0.054 0.000 0.968 11 F HN -0.097 nan 8.300 nan 0.000 0.478 12 D N 0.596 121.198 120.400 0.336 0.000 2.158 12 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 12 D C 2.321 178.709 176.300 0.147 0.000 0.995 12 D CA 1.568 55.719 54.000 0.252 0.000 0.846 12 D CB -0.824 40.122 40.800 0.244 0.000 0.941 12 D HN 0.433 nan 8.370 nan 0.000 0.456 13 A N 0.853 123.730 122.820 0.094 0.000 1.898 13 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 13 A C 2.184 179.767 177.584 -0.003 0.000 1.181 13 A CA 1.194 53.264 52.037 0.055 0.000 0.620 13 A CB -0.425 18.599 19.000 0.041 0.000 0.819 13 A HN 0.060 nan 8.150 nan 0.000 0.442 14 R N -1.352 119.092 120.500 -0.092 0.000 2.091 14 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 14 R C 1.969 178.071 176.300 -0.329 0.000 1.136 14 R CA 2.082 58.033 56.100 -0.249 0.000 0.959 14 R CB -0.362 29.709 30.300 -0.382 0.000 0.856 14 R HN 0.725 nan 8.270 nan 0.000 0.437 15 W N -0.179 121.010 121.300 -0.186 0.000 2.409 15 W HA -0.100 4.560 4.660 -0.000 0.000 0.299 15 W C 2.280 178.853 176.519 0.089 0.000 1.203 15 W CA 0.521 57.790 57.345 -0.128 0.000 1.298 15 W CB -0.484 28.866 29.460 -0.184 0.000 1.127 15 W HN -0.148 nan 8.180 nan 0.000 0.528 16 V N 0.360 120.453 119.914 0.298 0.000 2.231 16 V HA -0.383 3.737 4.120 -0.000 0.000 0.248 16 V C 2.133 178.335 176.094 0.179 0.000 1.054 16 V CA 2.621 65.075 62.300 0.256 0.000 1.015 16 V CB -1.570 30.356 31.823 0.171 0.000 0.638 16 V HN 0.187 nan 8.190 nan 0.000 0.444 17 T N -0.933 113.670 114.554 0.082 0.000 2.737 17 T HA -0.311 4.039 4.350 -0.000 0.000 0.269 17 T C 1.667 176.362 174.700 -0.009 0.000 1.040 17 T CA 2.407 64.520 62.100 0.022 0.000 1.142 17 T CB -0.497 68.355 68.868 -0.027 0.000 0.861 17 T HN 0.613 nan 8.240 nan 0.000 0.456 18 Y N 0.809 121.010 120.300 -0.165 0.000 2.097 18 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 18 Y C 1.895 177.668 175.900 -0.212 0.000 1.152 18 Y CA 1.384 59.298 58.100 -0.311 0.000 1.136 18 Y CB -0.540 37.532 38.460 -0.646 0.000 0.975 18 Y HN 0.238 nan 8.280 nan 0.000 0.498 19 F N -0.014 120.078 119.950 0.236 0.000 2.325 19 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 19 F C 1.908 177.734 175.800 0.043 0.000 1.090 19 F CA 0.665 58.767 58.000 0.170 0.000 1.392 19 F CB -0.225 38.932 39.000 0.261 0.000 1.053 19 F HN 0.103 nan 8.300 nan 0.000 0.521 20 N N 0.611 119.418 118.700 0.179 0.000 2.457 20 N HA -0.102 4.638 4.740 -0.000 0.000 0.180 20 N C 0.574 176.100 175.510 0.027 0.000 1.050 20 N CA 0.357 53.466 53.050 0.099 0.000 0.906 20 N CB -0.199 38.339 38.487 0.084 0.000 0.968 20 N HN 0.107 nan 8.380 nan 0.000 0.445 21 K N 2.350 122.727 120.400 -0.038 0.000 2.405 21 K HA -0.053 4.267 4.320 -0.000 0.000 0.273 21 K C -1.705 174.878 176.600 -0.028 0.000 1.116 21 K CA -0.869 55.378 56.287 -0.066 0.000 1.155 21 K CB 0.851 33.261 32.500 -0.150 0.000 0.858 21 K HN -0.058 nan 8.250 nan 0.000 0.477 22 P HA -0.201 nan 4.420 nan 0.000 0.216 22 P C 0.136 177.438 177.300 0.003 0.000 1.153 22 P CA 1.445 64.547 63.100 0.003 0.000 0.858 22 P CB 0.095 31.796 31.700 0.002 0.000 0.789 23 D N -1.040 119.354 120.400 -0.010 0.000 2.319 23 D HA -0.006 4.634 4.640 -0.000 0.000 0.230 23 D C 0.771 177.069 176.300 -0.003 0.000 1.094 23 D CA -0.454 53.543 54.000 -0.004 0.000 0.856 23 D CB -1.150 39.644 40.800 -0.011 0.000 0.915 23 D HN 0.199 nan 8.370 nan 0.000 0.517 24 I N 2.707 123.270 120.570 -0.011 0.000 3.015 24 I HA -0.173 3.997 4.170 -0.000 0.000 0.309 24 I C 0.049 176.196 176.117 0.050 0.000 1.229 24 I CA 0.123 61.420 61.300 -0.006 0.000 1.430 24 I CB 0.236 38.231 38.000 -0.009 0.000 1.347 24 I HN 0.003 nan 8.210 nan 0.000 0.544 25 D N 6.169 126.614 120.400 0.076 0.000 2.388 25 D HA 0.308 4.948 4.640 -0.000 0.000 0.254 25 D C 0.898 177.298 176.300 0.166 0.000 1.111 25 D CA -0.077 53.989 54.000 0.112 0.000 0.993 25 D CB 1.166 42.029 40.800 0.106 0.000 1.118 25 D HN 0.516 nan 8.370 nan 0.000 0.502 26 A N 0.252 123.168 122.820 0.160 0.000 1.917 26 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 26 A C 1.986 179.699 177.584 0.215 0.000 1.182 26 A CA 1.786 53.920 52.037 0.162 0.000 0.633 26 A CB -1.582 17.495 19.000 0.130 0.000 0.819 26 A HN 0.809 nan 8.150 nan 0.000 0.448 27 W N 0.676 122.017 121.300 0.069 0.000 2.338 27 W HA -0.187 4.473 4.660 0.000 0.000 0.304 27 W C 2.064 178.651 176.519 0.114 0.000 1.212 27 W CA 1.963 59.354 57.345 0.077 0.000 1.264 27 W CB -0.046 29.447 29.460 0.055 0.000 1.142 27 W HN 0.483 nan 8.180 nan 0.000 0.512 28 E N -0.106 120.397 120.200 0.503 0.000 2.150 28 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 28 E C 1.980 178.775 176.600 0.326 0.000 0.985 28 E CA 1.251 57.895 56.400 0.408 0.000 0.814 28 E CB -0.465 29.401 29.700 0.276 0.000 0.752 28 E HN 0.274 nan 8.360 nan 0.000 0.466 29 L N 1.232 122.623 121.223 0.281 0.000 2.027 29 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 29 L C 2.111 179.141 176.870 0.267 0.000 1.074 29 L CA 1.735 56.793 54.840 0.362 0.000 0.745 29 L CB -0.098 42.104 42.059 0.238 0.000 0.898 29 L HN -0.091 nan 8.230 nan 0.000 0.433 30 R N -0.475 120.066 120.500 0.068 0.000 2.066 30 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 30 R C 2.337 178.553 176.300 -0.139 0.000 1.131 30 R CA 1.401 57.469 56.100 -0.052 0.000 0.955 30 R CB -0.446 29.774 30.300 -0.133 0.000 0.851 30 R HN 0.192 nan 8.270 nan 0.000 0.432 31 K N 0.598 120.792 120.400 -0.344 0.000 2.044 31 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 31 K C 1.989 178.525 176.600 -0.107 0.000 1.049 31 K CA 1.994 58.036 56.287 -0.408 0.000 0.927 31 K CB -0.875 31.154 32.500 -0.785 0.000 0.713 31 K HN 0.242 nan 8.250 nan 0.000 0.443 32 G N 0.103 108.939 108.800 0.061 0.000 2.421 32 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 32 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 32 G C 1.413 176.444 174.900 0.218 0.000 1.171 32 G CA 1.058 46.208 45.100 0.083 0.000 0.775 32 G HN 0.188 nan 8.290 nan 0.000 0.543 33 M N 1.118 120.894 119.600 0.294 0.000 2.132 33 M HA 0.005 4.485 4.480 -0.000 0.000 0.263 33 M C 2.228 178.508 176.300 -0.034 0.000 1.065 33 M CA 0.857 56.231 55.300 0.124 0.000 1.122 33 M CB -1.221 31.416 32.600 0.061 0.000 1.365 33 M HN 0.137 nan 8.290 nan 0.000 0.411 34 N N -0.202 118.465 118.700 -0.056 0.000 2.244 34 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 34 N C 1.674 177.103 175.510 -0.135 0.000 1.016 34 N CA 1.474 54.463 53.050 -0.101 0.000 0.866 34 N CB -0.545 37.873 38.487 -0.115 0.000 0.980 34 N HN 0.351 nan 8.380 nan 0.000 0.430 35 T N 1.536 116.016 114.554 -0.123 0.000 2.732 35 T HA -0.049 4.301 4.350 -0.000 0.000 0.261 35 T C 1.922 176.417 174.700 -0.343 0.000 1.040 35 T CA 0.424 62.430 62.100 -0.157 0.000 1.145 35 T CB -0.352 68.527 68.868 0.018 0.000 0.866 35 T HN 0.062 nan 8.240 nan 0.000 0.427 36 L N 2.477 123.497 121.223 -0.337 0.000 2.127 36 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 36 L C 2.345 179.058 176.870 -0.260 0.000 1.089 36 L CA 1.475 56.059 54.840 -0.426 0.000 0.757 36 L CB -0.702 40.947 42.059 -0.684 0.000 0.899 36 L HN 0.293 nan 8.230 nan 0.000 0.434 37 V N -3.413 116.369 119.914 -0.221 0.000 3.573 37 V HA 0.226 4.346 4.120 -0.000 0.000 0.270 37 V C 2.071 178.066 176.094 -0.165 0.000 1.221 37 V CA 0.895 63.109 62.300 -0.143 0.000 1.163 37 V CB -1.354 30.405 31.823 -0.107 0.000 0.847 37 V HN 0.377 nan 8.190 nan 0.000 0.468 38 G N -1.160 107.460 108.800 -0.300 0.000 2.744 38 G HA2 0.057 4.017 3.960 -0.000 0.000 0.211 38 G HA3 0.057 4.017 3.960 -0.000 0.000 0.211 38 G C 0.325 175.087 174.900 -0.230 0.000 1.143 38 G CA 0.045 44.975 45.100 -0.283 0.000 0.788 38 G HN 0.562 nan 8.290 nan 0.000 0.534 39 Y N -0.338 119.951 120.300 -0.019 0.000 2.326 39 Y HA 0.352 4.902 4.550 -0.000 0.000 0.324 39 Y C 0.294 176.167 175.900 -0.045 0.000 1.291 39 Y CA -1.993 56.094 58.100 -0.022 0.000 1.348 39 Y CB 0.734 39.185 38.460 -0.014 0.000 1.294 39 Y HN -0.097 nan 8.280 nan 0.000 0.525 40 D N 2.088 122.570 120.400 0.137 0.000 2.713 40 D HA 0.325 4.965 4.640 -0.000 0.000 0.229 40 D C -1.508 174.790 176.300 -0.003 0.000 1.136 40 D CA 0.074 54.098 54.000 0.040 0.000 1.010 40 D CB -1.147 39.662 40.800 0.015 0.000 1.084 40 D HN 0.465 nan 8.370 nan 0.000 0.495 41 L N -1.467 119.766 121.223 0.016 0.000 2.710 41 L HA 0.553 4.893 4.340 -0.000 0.000 0.260 41 L C -1.221 175.661 176.870 0.020 0.000 0.993 41 L CA -1.237 53.593 54.840 -0.016 0.000 0.877 41 L CB 1.347 43.352 42.059 -0.090 0.000 1.461 41 L HN -0.288 nan 8.230 nan 0.000 0.413 42 V N 1.407 121.334 119.914 0.022 0.000 2.465 42 V HA 0.492 4.612 4.120 -0.000 0.000 0.279 42 V C -1.944 174.180 176.094 0.050 0.000 1.045 42 V CA -1.258 61.067 62.300 0.041 0.000 0.938 42 V CB 0.930 32.790 31.823 0.061 0.000 0.986 42 V HN 0.743 nan 8.190 nan 0.000 0.467 43 P HA 0.103 nan 4.420 nan 0.000 0.268 43 P C -0.018 177.338 177.300 0.092 0.000 1.204 43 P CA -0.241 62.902 63.100 0.071 0.000 0.768 43 P CB 0.364 32.077 31.700 0.021 0.000 0.842 44 E N 4.513 124.787 120.200 0.123 0.000 2.534 44 E HA -0.102 4.248 4.350 -0.000 0.000 0.264 44 E C -1.359 175.306 176.600 0.108 0.000 0.981 44 E CA -0.666 55.813 56.400 0.132 0.000 0.948 44 E CB -0.306 29.482 29.700 0.146 0.000 0.934 44 E HN 0.340 nan 8.360 nan 0.000 0.459 45 P HA -0.281 nan 4.420 nan 0.000 0.219 45 P C 1.222 178.546 177.300 0.039 0.000 1.158 45 P CA 2.326 65.449 63.100 0.039 0.000 0.895 45 P CB 0.063 31.762 31.700 -0.002 0.000 0.792 46 K N -0.704 119.738 120.400 0.069 0.000 2.211 46 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 46 K C 1.943 178.606 176.600 0.105 0.000 1.047 46 K CA 1.533 57.867 56.287 0.078 0.000 0.935 46 K CB -0.917 31.638 32.500 0.091 0.000 0.728 46 K HN 0.186 nan 8.250 nan 0.000 0.452 47 I N 0.926 121.572 120.570 0.126 0.000 2.333 47 I HA -0.172 3.998 4.170 -0.000 0.000 0.246 47 I C 2.209 178.367 176.117 0.068 0.000 1.106 47 I CA 0.568 61.978 61.300 0.184 0.000 1.411 47 I CB -0.271 37.851 38.000 0.203 0.000 1.082 47 I HN 0.080 nan 8.210 nan 0.000 0.420 48 I N 1.181 121.750 120.570 -0.001 0.000 2.286 48 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 48 I C 2.269 178.327 176.117 -0.100 0.000 1.115 48 I CA 1.708 62.953 61.300 -0.091 0.000 1.392 48 I CB -1.316 36.650 38.000 -0.057 0.000 1.065 48 I HN 0.297 nan 8.210 nan 0.000 0.418 49 D N 1.087 121.465 120.400 -0.037 0.000 2.092 49 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 49 D C 2.221 178.513 176.300 -0.013 0.000 0.994 49 D CA 1.773 55.758 54.000 -0.025 0.000 0.828 49 D CB 0.122 40.922 40.800 -0.000 0.000 0.963 49 D HN 0.249 nan 8.370 nan 0.000 0.450 50 A N 0.327 123.170 122.820 0.039 0.000 1.940 50 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 50 A C 2.360 179.961 177.584 0.028 0.000 1.176 50 A CA 2.366 54.465 52.037 0.103 0.000 0.631 50 A CB -1.078 18.068 19.000 0.242 0.000 0.814 50 A HN 0.368 nan 8.150 nan 0.000 0.446 51 A N -0.292 122.365 122.820 -0.270 0.000 1.897 51 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 51 A C 2.145 179.568 177.584 -0.267 0.000 1.181 51 A CA 1.293 52.956 52.037 -0.622 0.000 0.620 51 A CB -0.591 17.601 19.000 -1.348 0.000 0.821 51 A HN 0.459 nan 8.150 nan 0.000 0.443 52 L N -0.925 120.183 121.223 -0.192 0.000 2.013 52 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 52 L C 2.862 179.702 176.870 -0.051 0.000 1.073 52 L CA 1.824 56.597 54.840 -0.111 0.000 0.753 52 L CB -0.519 41.487 42.059 -0.087 0.000 0.890 52 L HN 0.373 nan 8.230 nan 0.000 0.432 53 R N -0.367 120.119 120.500 -0.025 0.000 2.115 53 R HA -0.070 4.271 4.340 -0.000 0.000 0.230 53 R C 2.421 178.739 176.300 0.031 0.000 1.111 53 R CA 1.044 57.151 56.100 0.012 0.000 0.976 53 R CB -0.373 29.943 30.300 0.026 0.000 0.870 53 R HN 0.353 nan 8.270 nan 0.000 0.445 54 A N 0.631 123.476 122.820 0.041 0.000 1.930 54 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 54 A C 2.304 179.922 177.584 0.055 0.000 1.175 54 A CA 1.270 53.355 52.037 0.080 0.000 0.627 54 A CB -0.746 18.359 19.000 0.175 0.000 0.815 54 A HN 0.433 nan 8.150 nan 0.000 0.443 55 C N -1.080 118.230 119.300 0.015 0.000 2.413 55 C HA -0.102 4.358 4.460 -0.000 0.000 0.276 55 C C 2.771 177.783 174.990 0.036 0.000 1.248 55 C CA 1.428 60.453 59.018 0.012 0.000 1.742 55 C CB -1.252 26.468 27.740 -0.034 0.000 2.017 55 C HN 0.735 nan 8.230 nan 0.000 0.481 56 R N 1.540 122.061 120.500 0.035 0.000 2.080 56 R HA -0.093 4.247 4.340 -0.000 0.000 0.236 56 R C 2.302 178.631 176.300 0.048 0.000 1.137 56 R CA 1.701 57.830 56.100 0.048 0.000 0.943 56 R CB -0.590 29.735 30.300 0.041 0.000 0.846 56 R HN 0.518 nan 8.270 nan 0.000 0.431 57 R N -0.092 120.435 120.500 0.045 0.000 2.193 57 R HA -0.057 4.283 4.340 -0.000 0.000 0.229 57 R C 1.359 177.687 176.300 0.047 0.000 1.110 57 R CA 1.154 57.280 56.100 0.043 0.000 0.988 57 R CB -0.239 30.087 30.300 0.043 0.000 0.871 57 R HN 0.268 nan 8.270 nan 0.000 0.458 58 L N 0.864 122.120 121.223 0.054 0.000 2.769 58 L HA 0.165 4.505 4.340 -0.000 0.000 0.240 58 L C -0.343 176.561 176.870 0.057 0.000 1.163 58 L CA -0.279 54.595 54.840 0.057 0.000 0.962 58 L CB 0.020 42.120 42.059 0.067 0.000 1.258 58 L HN 0.105 nan 8.230 nan 0.000 0.513 59 N N 1.289 120.024 118.700 0.058 0.000 2.725 59 N HA -0.229 4.511 4.740 -0.000 0.000 0.251 59 N C -0.297 175.261 175.510 0.081 0.000 1.031 59 N CA 0.918 54.007 53.050 0.066 0.000 0.720 59 N CB -1.056 37.463 38.487 0.053 0.000 0.930 59 N HN 0.343 nan 8.380 nan 0.000 0.543 60 D N -0.391 120.058 120.400 0.082 0.000 2.404 60 D HA 0.194 4.834 4.640 -0.000 0.000 0.267 60 D C 0.616 176.967 176.300 0.085 0.000 1.194 60 D CA -0.658 53.390 54.000 0.080 0.000 0.910 60 D CB -0.191 40.637 40.800 0.048 0.000 1.090 60 D HN 0.092 nan 8.370 nan 0.000 0.511 61 F N 3.427 123.381 119.950 0.007 0.000 2.146 61 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 61 F C 1.896 177.696 175.800 0.001 0.000 1.096 61 F CA 1.688 59.689 58.000 0.003 0.000 1.275 61 F CB 0.141 39.143 39.000 0.003 0.000 1.008 61 F HN 0.374 nan 8.300 nan 0.000 0.480 62 A N -0.525 122.269 122.820 -0.044 0.000 1.898 62 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 62 A C 2.339 179.814 177.584 -0.182 0.000 1.181 62 A CA 1.850 53.809 52.037 -0.129 0.000 0.620 62 A CB -1.236 17.777 19.000 0.021 0.000 0.819 62 A HN 0.418 nan 8.150 nan 0.000 0.442 63 S N -0.014 115.618 115.700 -0.113 0.000 2.382 63 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 63 S C 2.268 176.772 174.600 -0.160 0.000 1.027 63 S CA 1.113 59.251 58.200 -0.104 0.000 0.991 63 S CB -0.448 62.721 63.200 -0.053 0.000 0.823 63 S HN 0.796 nan 8.310 nan 0.000 0.469 64 A N 1.280 123.966 122.820 -0.222 0.000 1.883 64 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 64 A C 2.343 179.762 177.584 -0.275 0.000 1.186 64 A CA 1.800 53.689 52.037 -0.247 0.000 0.624 64 A CB -0.953 17.887 19.000 -0.268 0.000 0.822 64 A HN 0.362 nan 8.150 nan 0.000 0.444 65 V N -0.212 119.463 119.914 -0.398 0.000 2.270 65 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 65 V C 2.590 178.585 176.094 -0.164 0.000 1.043 65 V CA 2.277 64.402 62.300 -0.292 0.000 1.014 65 V CB -0.911 30.703 31.823 -0.349 0.000 0.645 65 V HN 0.586 nan 8.190 nan 0.000 0.447 66 R N 0.364 120.772 120.500 -0.154 0.000 2.133 66 R HA -0.155 4.185 4.340 -0.000 0.000 0.247 66 R C 2.013 178.258 176.300 -0.093 0.000 1.151 66 R CA 1.826 57.864 56.100 -0.103 0.000 0.971 66 R CB -0.725 29.522 30.300 -0.087 0.000 0.866 66 R HN 0.559 nan 8.270 nan 0.000 0.447 67 I N -0.156 120.349 120.570 -0.108 0.000 2.286 67 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 67 I C 1.916 177.994 176.117 -0.064 0.000 1.115 67 I CA 1.068 62.307 61.300 -0.102 0.000 1.392 67 I CB -0.217 37.699 38.000 -0.140 0.000 1.065 67 I HN 0.196 nan 8.210 nan 0.000 0.418 68 L N 0.212 121.407 121.223 -0.046 0.000 2.056 68 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 68 L C 2.476 179.381 176.870 0.059 0.000 1.078 68 L CA 1.354 56.222 54.840 0.047 0.000 0.749 68 L CB -0.562 41.535 42.059 0.064 0.000 0.901 68 L HN 0.233 nan 8.230 nan 0.000 0.433 69 E N -0.379 119.802 120.200 -0.032 0.000 2.085 69 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 69 E C 2.259 178.794 176.600 -0.108 0.000 0.994 69 E CA 1.455 57.794 56.400 -0.100 0.000 0.801 69 E CB -0.172 29.475 29.700 -0.088 0.000 0.743 69 E HN 0.221 nan 8.360 nan 0.000 0.453 70 V N 0.501 120.371 119.914 -0.073 0.000 2.515 70 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 70 V C 2.145 178.211 176.094 -0.047 0.000 1.058 70 V CA 1.181 63.441 62.300 -0.067 0.000 1.064 70 V CB 0.038 31.822 31.823 -0.066 0.000 0.675 70 V HN 0.115 nan 8.190 nan 0.000 0.461 71 V N 0.170 120.077 119.914 -0.011 0.000 2.343 71 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 71 V C 2.394 178.511 176.094 0.039 0.000 1.051 71 V CA 2.586 64.916 62.300 0.050 0.000 1.036 71 V CB -0.704 31.202 31.823 0.138 0.000 0.654 71 V HN 0.640 nan 8.190 nan 0.000 0.451 72 K N 0.175 120.518 120.400 -0.095 0.000 2.057 72 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 72 K C 1.895 178.393 176.600 -0.170 0.000 1.050 72 K CA 2.137 58.229 56.287 -0.325 0.000 0.935 72 K CB -0.295 31.653 32.500 -0.920 0.000 0.715 72 K HN 0.517 nan 8.250 nan 0.000 0.439 73 D N 0.292 120.609 120.400 -0.139 0.000 2.097 73 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 73 D C 1.499 177.767 176.300 -0.053 0.000 0.989 73 D CA 1.124 55.066 54.000 -0.096 0.000 0.827 73 D CB 0.203 40.951 40.800 -0.087 0.000 0.966 73 D HN 0.021 nan 8.370 nan 0.000 0.456 74 K N -0.000 120.380 120.400 -0.033 0.000 2.519 74 K HA 0.023 4.343 4.320 -0.000 0.000 0.196 74 K C 1.513 178.125 176.600 0.021 0.000 1.041 74 K CA 0.634 56.916 56.287 -0.008 0.000 0.954 74 K CB -0.002 32.497 32.500 -0.002 0.000 0.774 74 K HN 0.205 nan 8.250 nan 0.000 0.480 75 A N 0.543 123.381 122.820 0.029 0.000 2.218 75 A HA 0.251 4.571 4.320 -0.000 0.000 0.209 75 A C 1.389 179.005 177.584 0.052 0.000 1.168 75 A CA 0.966 53.049 52.037 0.076 0.000 0.804 75 A CB -0.289 18.774 19.000 0.104 0.000 0.834 75 A HN 0.340 nan 8.150 nan 0.000 0.482 76 G N 0.863 109.658 108.800 -0.009 0.000 2.660 76 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.321 76 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.321 76 G C -0.630 174.213 174.900 -0.095 0.000 1.246 76 G CA 0.671 45.737 45.100 -0.057 0.000 1.000 76 G HN 0.493 nan 8.290 nan 0.000 0.550 77 P HA 0.166 nan 4.420 nan 0.000 0.255 77 P C 0.166 177.325 177.300 -0.235 0.000 1.248 77 P CA 0.510 63.476 63.100 -0.224 0.000 0.807 77 P CB 0.057 31.595 31.700 -0.270 0.000 1.150 78 H N 1.264 120.336 119.070 0.003 0.000 2.998 78 H HA 0.188 4.744 4.556 -0.000 0.000 0.241 78 H C 1.157 176.503 175.328 0.031 0.000 1.852 78 H CA 0.033 56.088 56.048 0.012 0.000 1.419 78 H CB -0.082 29.684 29.762 0.007 0.000 1.793 78 H HN 0.181 nan 8.280 nan 0.000 0.553 79 K N 0.958 121.417 120.400 0.098 0.000 2.444 79 K HA -0.162 4.158 4.320 -0.000 0.000 0.200 79 K C 1.777 178.451 176.600 0.122 0.000 1.045 79 K CA 1.080 57.422 56.287 0.092 0.000 0.934 79 K CB 0.321 32.855 32.500 0.058 0.000 0.756 79 K HN 0.566 nan 8.250 nan 0.000 0.477 80 E N 0.748 121.023 120.200 0.124 0.000 2.447 80 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 80 E C 1.629 178.308 176.600 0.132 0.000 1.028 80 E CA 0.507 56.972 56.400 0.108 0.000 0.876 80 E CB -0.072 29.670 29.700 0.070 0.000 0.885 80 E HN 0.337 nan 8.360 nan 0.000 0.500 81 I N 0.244 120.907 120.570 0.155 0.000 2.277 81 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 81 I C 2.597 178.852 176.117 0.229 0.000 1.094 81 I CA 1.126 62.529 61.300 0.171 0.000 1.393 81 I CB -0.488 37.600 38.000 0.147 0.000 1.078 81 I HN 0.022 nan 8.210 nan 0.000 0.417 82 Y N 2.943 123.294 120.300 0.085 0.000 2.089 82 Y HA -0.181 4.369 4.550 -0.000 0.000 0.282 82 Y C -0.496 175.437 175.900 0.055 0.000 1.139 82 Y CA 1.863 59.997 58.100 0.057 0.000 1.123 82 Y CB -1.428 37.051 38.460 0.031 0.000 0.980 82 Y HN 0.066 nan 8.280 nan 0.000 0.493 83 P HA -0.231 nan 4.420 nan 0.000 0.218 83 P C 1.133 178.388 177.300 -0.075 0.000 1.148 83 P CA 1.903 64.931 63.100 -0.120 0.000 0.822 83 P CB -0.467 31.240 31.700 0.011 0.000 0.784 84 Y N 0.589 120.848 120.300 -0.069 0.000 2.128 84 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 84 Y C 2.004 177.856 175.900 -0.080 0.000 1.154 84 Y CA 1.471 59.538 58.100 -0.055 0.000 1.149 84 Y CB -1.005 37.441 38.460 -0.023 0.000 0.976 84 Y HN -0.278 nan 8.280 nan 0.000 0.505 85 V N 0.487 120.333 119.914 -0.114 0.000 2.295 85 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 85 V C 2.390 178.304 176.094 -0.301 0.000 1.049 85 V CA 1.680 63.856 62.300 -0.207 0.000 1.024 85 V CB -0.725 31.094 31.823 -0.007 0.000 0.648 85 V HN 0.431 nan 8.190 nan 0.000 0.447 86 I N 0.244 120.599 120.570 -0.358 0.000 2.163 86 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 86 I C 2.604 178.565 176.117 -0.260 0.000 1.085 86 I CA 1.892 62.990 61.300 -0.338 0.000 1.347 86 I CB -1.366 36.355 38.000 -0.466 0.000 1.044 86 I HN 0.513 nan 8.210 nan 0.000 0.408 87 Q N 0.901 120.540 119.800 -0.268 0.000 2.045 87 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 87 Q C 1.834 177.679 176.000 -0.259 0.000 0.991 87 Q CA 1.928 57.594 55.803 -0.229 0.000 0.851 87 Q CB -0.010 28.602 28.738 -0.210 0.000 0.911 87 Q HN 0.422 nan 8.270 nan 0.000 0.418 88 E N 0.200 120.161 120.200 -0.399 0.000 2.338 88 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 88 E C 1.757 178.239 176.600 -0.197 0.000 1.007 88 E CA 0.690 56.888 56.400 -0.336 0.000 0.849 88 E CB 0.065 29.468 29.700 -0.496 0.000 0.774 88 E HN 0.490 nan 8.360 nan 0.000 0.506 89 L N -0.349 120.766 121.223 -0.180 0.000 2.640 89 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 89 L C 2.176 178.991 176.870 -0.093 0.000 1.123 89 L CA -0.185 54.584 54.840 -0.119 0.000 0.900 89 L CB 0.110 42.100 42.059 -0.114 0.000 1.146 89 L HN -0.068 nan 8.230 nan 0.000 0.484 90 R N 1.220 121.659 120.500 -0.102 0.000 2.096 90 R HA -0.159 4.181 4.340 -0.000 0.000 0.240 90 R C -0.561 175.711 176.300 -0.048 0.000 1.139 90 R CA 2.028 58.084 56.100 -0.073 0.000 0.952 90 R CB -1.314 28.941 30.300 -0.075 0.000 0.854 90 R HN 0.159 nan 8.270 nan 0.000 0.436 91 P HA -0.157 nan 4.420 nan 0.000 0.216 91 P C 0.985 178.272 177.300 -0.021 0.000 1.157 91 P CA 1.918 65.001 63.100 -0.029 0.000 0.880 91 P CB -0.104 31.579 31.700 -0.028 0.000 0.791 92 T N -0.322 114.216 114.554 -0.026 0.000 2.708 92 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 92 T C 1.767 176.460 174.700 -0.011 0.000 1.037 92 T CA 1.091 63.180 62.100 -0.018 0.000 1.146 92 T CB -0.968 67.885 68.868 -0.025 0.000 0.865 92 T HN 0.044 nan 8.240 nan 0.000 0.435 93 L N 0.885 122.096 121.223 -0.020 0.000 2.012 93 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 93 L C 2.418 179.294 176.870 0.011 0.000 1.073 93 L CA 1.617 56.453 54.840 -0.005 0.000 0.748 93 L CB -0.771 41.277 42.059 -0.019 0.000 0.891 93 L HN 0.383 nan 8.230 nan 0.000 0.431 94 N N -0.494 118.206 118.700 -0.001 0.000 2.080 94 N HA -0.230 4.510 4.740 -0.000 0.000 0.189 94 N C 1.851 177.367 175.510 0.009 0.000 1.036 94 N CA 1.036 54.089 53.050 0.004 0.000 0.846 94 N CB -0.072 38.412 38.487 -0.005 0.000 1.015 94 N HN 0.322 nan 8.380 nan 0.000 0.423 95 E N 1.152 121.355 120.200 0.005 0.000 2.086 95 E HA -0.209 4.141 4.350 -0.000 0.000 0.200 95 E C 1.467 178.078 176.600 0.018 0.000 1.012 95 E CA 1.113 57.518 56.400 0.009 0.000 0.812 95 E CB -0.008 29.695 29.700 0.006 0.000 0.743 95 E HN 0.382 nan 8.360 nan 0.000 0.453 96 L N -0.811 120.428 121.223 0.027 0.000 2.567 96 L HA 0.238 4.578 4.340 -0.000 0.000 0.225 96 L C 1.313 178.223 176.870 0.067 0.000 1.119 96 L CA 0.250 55.117 54.840 0.045 0.000 0.871 96 L CB 0.114 42.203 42.059 0.050 0.000 1.036 96 L HN 0.315 nan 8.230 nan 0.000 0.459 97 G N 1.918 110.754 108.800 0.059 0.000 2.295 97 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.287 97 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.287 97 G C 0.043 175.042 174.900 0.166 0.000 1.055 97 G CA -0.064 45.079 45.100 0.072 0.000 0.922 97 G HN 0.336 nan 8.290 nan 0.000 0.503 98 I N 1.442 122.119 120.570 0.178 0.000 2.337 98 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 98 I C 0.859 177.097 176.117 0.202 0.000 1.046 98 I CA -0.215 61.240 61.300 0.258 0.000 1.324 98 I CB 1.164 39.203 38.000 0.065 0.000 1.409 98 I HN 0.140 nan 8.210 nan 0.000 0.494 99 S N 4.042 119.933 115.700 0.319 0.000 2.565 99 S HA 0.212 4.682 4.470 -0.000 0.000 0.274 99 S C 0.436 175.100 174.600 0.107 0.000 1.309 99 S CA -0.826 57.487 58.200 0.189 0.000 1.043 99 S CB 0.990 64.324 63.200 0.224 0.000 0.939 99 S HN 0.756 nan 8.310 nan 0.000 0.504 100 T N 0.850 115.445 114.554 0.068 0.000 2.900 100 T HA 0.185 4.535 4.350 -0.000 0.000 0.307 100 T C -2.083 172.660 174.700 0.071 0.000 1.065 100 T CA -1.400 60.735 62.100 0.059 0.000 1.105 100 T CB 0.197 69.100 68.868 0.058 0.000 0.979 100 T HN 0.186 nan 8.240 nan 0.000 0.544 101 P HA -0.112 nan 4.420 nan 0.000 0.216 101 P C 1.294 178.629 177.300 0.059 0.000 1.150 101 P CA 1.067 64.196 63.100 0.049 0.000 0.843 101 P CB 0.075 31.792 31.700 0.028 0.000 0.787 102 E N -0.216 120.034 120.200 0.084 0.000 2.051 102 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 102 E C 1.934 178.568 176.600 0.056 0.000 0.991 102 E CA 1.227 57.670 56.400 0.071 0.000 0.799 102 E CB -0.926 28.832 29.700 0.095 0.000 0.748 102 E HN 0.381 nan 8.360 nan 0.000 0.449 103 E N -0.095 120.140 120.200 0.059 0.000 2.209 103 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 103 E C 1.545 178.179 176.600 0.057 0.000 0.993 103 E CA 0.688 57.120 56.400 0.053 0.000 0.819 103 E CB -0.044 29.690 29.700 0.056 0.000 0.745 103 E HN 0.221 nan 8.360 nan 0.000 0.477 104 L N -1.123 120.141 121.223 0.069 0.000 2.567 104 L HA 0.172 4.512 4.340 -0.000 0.000 0.225 104 L C 1.409 178.309 176.870 0.050 0.000 1.119 104 L CA 0.335 55.218 54.840 0.073 0.000 0.871 104 L CB 0.247 42.370 42.059 0.106 0.000 1.036 104 L HN 0.309 nan 8.230 nan 0.000 0.459 105 G N 0.286 109.110 108.800 0.040 0.000 2.159 105 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.256 105 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.256 105 G C 0.686 175.599 174.900 0.021 0.000 0.977 105 G CA 0.227 45.343 45.100 0.028 0.000 0.652 105 G HN 0.316 nan 8.290 nan 0.000 0.531 106 L N 1.145 122.381 121.223 0.022 0.000 2.591 106 L HA 0.199 4.539 4.340 -0.000 0.000 0.228 106 L C 2.006 178.872 176.870 -0.006 0.000 1.133 106 L CA 0.880 55.726 54.840 0.009 0.000 0.880 106 L CB -0.022 42.044 42.059 0.011 0.000 1.033 106 L HN 0.416 nan 8.230 nan 0.000 0.450 107 D N 0.560 120.958 120.400 -0.003 0.000 2.349 107 D HA -0.049 4.591 4.640 -0.000 0.000 0.214 107 D C 0.455 176.746 176.300 -0.015 0.000 1.063 107 D CA -0.111 53.878 54.000 -0.018 0.000 0.847 107 D CB 0.191 40.985 40.800 -0.009 0.000 0.933 107 D HN 0.330 nan 8.370 nan 0.000 0.513 108 K N 1.063 121.459 120.400 -0.006 0.000 2.206 108 K HA 0.440 4.760 4.320 -0.000 0.000 0.264 108 K C 0.610 177.204 176.600 -0.009 0.000 0.967 108 K CA -0.985 55.299 56.287 -0.006 0.000 0.844 108 K CB 2.664 35.165 32.500 0.001 0.000 1.099 108 K HN -0.073 nan 8.250 nan 0.000 0.441 109 V N 0.000 119.907 119.914 -0.011 0.000 2.409 109 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 109 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 109 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556