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 3kha_1_C DATA FIRST_RESID 2 DATA SEQUENCE AYFLDFDERA LKEWRKLGST VREQLKKKLV EVLESPRIEA NKLRGMPDCY DATA SEQUENCE KIKLRSSGYR LVYQVIDEKV VVFVISVGKA ERSEVYSEAV KRIL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.396 177.584 -0.313 0.000 1.274 2 A CA 0.000 51.936 52.037 -0.169 0.000 0.836 2 A CB 0.000 18.886 19.000 -0.191 0.000 0.831 3 Y N 0.133 120.249 120.300 -0.306 0.000 2.334 3 Y HA 0.669 5.220 4.550 0.001 0.000 0.325 3 Y C 0.392 176.042 175.900 -0.416 0.000 1.308 3 Y CA 0.053 57.969 58.100 -0.307 0.000 1.389 3 Y CB 0.587 38.962 38.460 -0.141 0.000 1.328 3 Y HN 0.579 nan 8.280 nan 0.000 0.532 4 F N 0.500 120.521 119.950 0.120 0.000 2.408 4 F HA 0.462 4.989 4.527 -0.000 0.000 0.325 4 F C -0.160 175.659 175.800 0.031 0.000 1.082 4 F CA -0.862 57.168 58.000 0.050 0.000 1.032 4 F CB 0.695 39.714 39.000 0.031 0.000 1.259 4 F HN 0.084 nan 8.300 nan 0.000 0.503 5 L N 1.585 122.926 121.223 0.198 0.000 2.309 5 L HA 0.455 4.796 4.340 0.001 0.000 0.282 5 L C -1.265 175.670 176.870 0.109 0.000 1.036 5 L CA -0.338 54.531 54.840 0.050 0.000 0.806 5 L CB 1.499 43.550 42.059 -0.014 0.000 1.220 5 L HN 0.640 nan 8.230 nan 0.000 0.429 6 D N 2.382 122.819 120.400 0.062 0.000 2.596 6 D HA 0.473 5.114 4.640 0.001 0.000 0.234 6 D C -1.593 174.717 176.300 0.017 0.000 1.181 6 D CA -0.156 53.971 54.000 0.212 0.000 0.856 6 D CB 1.922 42.923 40.800 0.336 0.000 1.498 6 D HN 0.108 nan 8.370 nan 0.000 0.446 7 F N 1.000 120.981 119.950 0.052 0.000 2.520 7 F HA 0.245 4.772 4.527 0.001 0.000 0.322 7 F C 0.664 176.379 175.800 -0.142 0.000 1.103 7 F CA -0.985 56.911 58.000 -0.172 0.000 0.926 7 F CB 1.469 40.368 39.000 -0.169 0.000 1.154 7 F HN 0.124 nan 8.300 nan 0.000 0.453 8 D N 3.122 123.254 120.400 -0.446 0.000 2.443 8 D HA -0.044 4.597 4.640 0.001 0.000 0.239 8 D C 0.964 177.306 176.300 0.070 0.000 1.136 8 D CA 0.153 54.051 54.000 -0.170 0.000 0.879 8 D CB 1.086 41.678 40.800 -0.346 0.000 1.195 8 D HN 0.573 nan 8.370 nan 0.000 0.443 9 E N 4.002 124.281 120.200 0.131 0.000 2.086 9 E HA -0.248 4.102 4.350 0.001 0.000 0.200 9 E C 1.904 178.553 176.600 0.082 0.000 1.012 9 E CA 1.440 57.902 56.400 0.104 0.000 0.812 9 E CB -0.164 29.593 29.700 0.094 0.000 0.743 9 E HN 0.625 nan 8.360 nan 0.000 0.453 10 R N 0.314 120.857 120.500 0.073 0.000 2.235 10 R HA 0.116 4.457 4.340 0.001 0.000 0.213 10 R C 2.157 178.508 176.300 0.086 0.000 1.059 10 R CA 0.844 56.985 56.100 0.068 0.000 0.997 10 R CB -0.119 30.215 30.300 0.058 0.000 0.884 10 R HN 0.087 nan 8.270 nan 0.000 0.462 11 A N 1.233 124.109 122.820 0.094 0.000 2.021 11 A HA -0.019 4.301 4.320 0.001 0.000 0.216 11 A C 1.987 179.729 177.584 0.262 0.000 1.163 11 A CA 0.340 52.474 52.037 0.161 0.000 0.676 11 A CB -0.102 18.958 19.000 0.099 0.000 0.818 11 A HN 0.184 nan 8.150 nan 0.000 0.453 12 L N 0.271 121.605 121.223 0.185 0.000 2.027 12 L HA -0.097 4.244 4.340 0.001 0.000 0.206 12 L C 2.145 179.069 176.870 0.089 0.000 1.074 12 L CA 2.078 56.945 54.840 0.044 0.000 0.745 12 L CB -0.619 41.416 42.059 -0.039 0.000 0.898 12 L HN 0.301 nan 8.230 nan 0.000 0.433 13 K N -0.326 120.122 120.400 0.081 0.000 2.032 13 K HA -0.227 4.094 4.320 0.001 0.000 0.209 13 K C 1.958 178.612 176.600 0.089 0.000 1.048 13 K CA 2.016 58.344 56.287 0.068 0.000 0.927 13 K CB -0.307 32.225 32.500 0.054 0.000 0.712 13 K HN 0.478 nan 8.250 nan 0.000 0.441 14 E N -0.080 120.192 120.200 0.120 0.000 2.130 14 E HA -0.218 4.132 4.350 0.001 0.000 0.196 14 E C 1.739 178.422 176.600 0.138 0.000 0.998 14 E CA 1.027 57.502 56.400 0.124 0.000 0.806 14 E CB -0.103 29.688 29.700 0.152 0.000 0.738 14 E HN 0.469 nan 8.360 nan 0.000 0.459 15 W N 1.560 122.858 121.300 -0.005 0.000 2.408 15 W HA -0.146 4.514 4.660 0.001 0.000 0.311 15 W C 1.959 178.427 176.519 -0.084 0.000 1.190 15 W CA 0.965 58.286 57.345 -0.039 0.000 1.321 15 W CB -0.183 29.228 29.460 -0.081 0.000 1.143 15 W HN -0.039 nan 8.180 nan 0.000 0.501 16 R N 0.911 121.485 120.500 0.123 0.000 2.162 16 R HA -0.250 4.090 4.340 0.001 0.000 0.245 16 R C 1.955 178.204 176.300 -0.084 0.000 1.129 16 R CA 2.125 58.229 56.100 0.008 0.000 0.940 16 R CB -1.357 28.959 30.300 0.026 0.000 0.875 16 R HN 0.034 nan 8.270 nan 0.000 0.437 17 K N 0.291 120.660 120.400 -0.051 0.000 2.878 17 K HA -0.010 4.310 4.320 0.001 0.000 0.242 17 K C -0.763 175.774 176.600 -0.105 0.000 0.985 17 K CA 0.015 56.269 56.287 -0.056 0.000 1.168 17 K CB -0.246 32.247 32.500 -0.013 0.000 0.993 17 K HN -0.118 nan 8.250 nan 0.000 0.476 18 L N -0.292 120.808 121.223 -0.204 0.000 2.334 18 L HA 0.421 4.762 4.340 0.001 0.000 0.273 18 L C 0.486 177.198 176.870 -0.263 0.000 1.013 18 L CA -0.371 54.293 54.840 -0.292 0.000 0.816 18 L CB 1.421 43.163 42.059 -0.528 0.000 1.278 18 L HN 0.141 nan 8.230 nan 0.000 0.431 19 G N 1.137 109.797 108.800 -0.234 0.000 2.368 19 G HA2 0.134 4.095 3.960 0.001 0.000 0.233 19 G HA3 0.134 4.095 3.960 0.001 0.000 0.233 19 G C 0.731 175.499 174.900 -0.220 0.000 1.267 19 G CA 0.208 45.201 45.100 -0.179 0.000 0.873 19 G HN 0.767 nan 8.290 nan 0.000 0.539 20 S N 0.907 116.516 115.700 -0.152 0.000 2.368 20 S HA -0.196 4.275 4.470 0.001 0.000 0.225 20 S C 2.792 177.306 174.600 -0.143 0.000 1.030 20 S CA 1.979 60.095 58.200 -0.141 0.000 0.999 20 S CB -0.379 62.769 63.200 -0.086 0.000 0.844 20 S HN 0.936 nan 8.310 nan 0.000 0.459 21 T N 0.652 115.135 114.554 -0.118 0.000 2.737 21 T HA -0.012 4.339 4.350 0.001 0.000 0.265 21 T C 1.822 176.443 174.700 -0.132 0.000 1.038 21 T CA 1.124 63.168 62.100 -0.094 0.000 1.144 21 T CB -0.891 67.943 68.868 -0.057 0.000 0.866 21 T HN 0.165 nan 8.240 nan 0.000 0.434 22 V N 1.790 121.581 119.914 -0.205 0.000 2.282 22 V HA -0.211 3.910 4.120 0.001 0.000 0.249 22 V C 3.058 178.953 176.094 -0.331 0.000 1.057 22 V CA 2.135 64.254 62.300 -0.302 0.000 1.032 22 V CB -0.751 30.720 31.823 -0.587 0.000 0.645 22 V HN 0.348 nan 8.190 nan 0.000 0.447 23 R N 0.081 120.328 120.500 -0.422 0.000 2.096 23 R HA -0.161 4.180 4.340 0.001 0.000 0.240 23 R C 2.285 178.492 176.300 -0.154 0.000 1.139 23 R CA 1.699 57.503 56.100 -0.495 0.000 0.952 23 R CB -0.385 29.628 30.300 -0.478 0.000 0.854 23 R HN 0.590 nan 8.270 nan 0.000 0.436 24 E N -0.110 120.034 120.200 -0.093 0.000 2.150 24 E HA -0.214 4.137 4.350 0.001 0.000 0.193 24 E C 1.954 178.565 176.600 0.017 0.000 0.985 24 E CA 1.031 57.425 56.400 -0.008 0.000 0.814 24 E CB -0.000 29.688 29.700 -0.019 0.000 0.752 24 E HN 0.540 nan 8.360 nan 0.000 0.466 25 Q N 0.471 120.264 119.800 -0.011 0.000 2.008 25 Q HA -0.009 4.332 4.340 0.001 0.000 0.196 25 Q C 2.496 178.535 176.000 0.064 0.000 0.973 25 Q CA 0.685 56.500 55.803 0.019 0.000 0.826 25 Q CB -0.023 28.718 28.738 0.004 0.000 0.894 25 Q HN 0.201 nan 8.270 nan 0.000 0.439 26 L N 0.867 122.132 121.223 0.070 0.000 2.042 26 L HA -0.266 4.075 4.340 0.001 0.000 0.210 26 L C 2.520 179.558 176.870 0.279 0.000 1.076 26 L CA 1.308 56.260 54.840 0.187 0.000 0.749 26 L CB -0.376 41.821 42.059 0.230 0.000 0.893 26 L HN 0.220 nan 8.230 nan 0.000 0.432 27 K N 0.574 121.170 120.400 0.327 0.000 2.034 27 K HA -0.306 4.015 4.320 0.001 0.000 0.214 27 K C 2.174 178.864 176.600 0.149 0.000 1.051 27 K CA 2.046 58.514 56.287 0.300 0.000 0.931 27 K CB -0.077 32.580 32.500 0.261 0.000 0.715 27 K HN 0.038 nan 8.250 nan 0.000 0.446 28 K N 0.583 121.049 120.400 0.108 0.000 2.044 28 K HA -0.195 4.126 4.320 0.001 0.000 0.210 28 K C 1.888 178.519 176.600 0.052 0.000 1.049 28 K CA 2.045 58.372 56.287 0.065 0.000 0.927 28 K CB 0.030 32.562 32.500 0.053 0.000 0.713 28 K HN 0.065 nan 8.250 nan 0.000 0.443 29 K N 0.255 120.696 120.400 0.069 0.000 2.148 29 K HA -0.049 4.272 4.320 0.001 0.000 0.204 29 K C 2.038 178.648 176.600 0.016 0.000 1.050 29 K CA 0.875 57.194 56.287 0.054 0.000 0.942 29 K CB -0.009 32.542 32.500 0.085 0.000 0.724 29 K HN 0.129 nan 8.250 nan 0.000 0.446 30 L N 0.371 121.606 121.223 0.020 0.000 1.994 30 L HA -0.203 4.138 4.340 0.001 0.000 0.208 30 L C 2.120 178.925 176.870 -0.107 0.000 1.071 30 L CA 1.099 55.893 54.840 -0.077 0.000 0.745 30 L CB -0.231 41.792 42.059 -0.059 0.000 0.892 30 L HN 0.016 nan 8.230 nan 0.000 0.431 31 V N -0.435 119.453 119.914 -0.043 0.000 2.490 31 V HA -0.271 3.850 4.120 0.001 0.000 0.250 31 V C 2.396 178.454 176.094 -0.059 0.000 1.061 31 V CA 1.707 63.980 62.300 -0.045 0.000 1.064 31 V CB -0.386 31.433 31.823 -0.007 0.000 0.670 31 V HN 0.424 nan 8.190 nan 0.000 0.461 32 E N 0.234 120.405 120.200 -0.048 0.000 2.047 32 E HA -0.149 4.201 4.350 0.001 0.000 0.191 32 E C 2.169 178.718 176.600 -0.086 0.000 0.987 32 E CA 1.339 57.710 56.400 -0.048 0.000 0.799 32 E CB -0.535 29.152 29.700 -0.023 0.000 0.752 32 E HN 0.283 nan 8.360 nan 0.000 0.449 33 V N 1.025 120.861 119.914 -0.129 0.000 2.278 33 V HA -0.329 3.792 4.120 0.001 0.000 0.251 33 V C 2.423 178.362 176.094 -0.258 0.000 1.062 33 V CA 1.997 64.161 62.300 -0.227 0.000 1.038 33 V CB -0.557 31.016 31.823 -0.416 0.000 0.646 33 V HN 0.346 nan 8.190 nan 0.000 0.447 34 L N -0.369 120.722 121.223 -0.219 0.000 2.081 34 L HA -0.204 4.136 4.340 0.001 0.000 0.212 34 L C 2.695 179.537 176.870 -0.047 0.000 1.080 34 L CA 1.586 56.337 54.840 -0.147 0.000 0.754 34 L CB -0.836 41.157 42.059 -0.109 0.000 0.893 34 L HN 0.412 nan 8.230 nan 0.000 0.433 35 E N -0.531 119.634 120.200 -0.058 0.000 2.047 35 E HA -0.086 4.265 4.350 0.001 0.000 0.191 35 E C 1.033 177.635 176.600 0.003 0.000 0.987 35 E CA 0.822 57.209 56.400 -0.022 0.000 0.799 35 E CB -0.068 29.611 29.700 -0.034 0.000 0.752 35 E HN 0.208 nan 8.360 nan 0.000 0.449 36 S N 0.624 116.294 115.700 -0.049 0.000 2.620 36 S HA 0.300 4.770 4.470 0.001 0.000 0.244 36 S C -2.350 172.149 174.600 -0.169 0.000 1.192 36 S CA -1.342 56.818 58.200 -0.067 0.000 1.148 36 S CB 1.226 64.404 63.200 -0.037 0.000 1.106 36 S HN -0.223 nan 8.310 nan 0.000 0.474 37 P HA 0.108 nan 4.420 nan 0.000 0.224 37 P C -0.154 176.854 177.300 -0.487 0.000 1.157 37 P CA 0.435 63.290 63.100 -0.409 0.000 0.799 37 P CB 0.111 31.397 31.700 -0.689 0.000 0.809 38 R N 0.738 120.933 120.500 -0.507 0.000 3.235 38 R HA 0.335 4.675 4.340 0.001 0.000 0.232 38 R C -0.326 175.749 176.300 -0.376 0.000 1.475 38 R CA -0.282 55.372 56.100 -0.744 0.000 1.405 38 R CB -0.594 29.527 30.300 -0.298 0.000 1.266 38 R HN 0.204 nan 8.270 nan 0.000 0.650 39 I N 2.031 122.382 120.570 -0.366 0.000 2.291 39 I HA 0.045 4.216 4.170 0.001 0.000 0.290 39 I C 1.078 177.325 176.117 0.216 0.000 1.050 39 I CA -0.130 61.160 61.300 -0.017 0.000 1.245 39 I CB 1.288 39.295 38.000 0.011 0.000 1.405 39 I HN 0.412 nan 8.210 nan 0.000 0.478 40 E N 4.321 124.639 120.200 0.196 0.000 2.204 40 E HA -0.232 4.119 4.350 0.001 0.000 0.195 40 E C 2.261 178.919 176.600 0.096 0.000 0.990 40 E CA 1.191 57.698 56.400 0.179 0.000 0.821 40 E CB -0.007 29.754 29.700 0.101 0.000 0.750 40 E HN 0.847 nan 8.360 nan 0.000 0.477 41 A N 1.961 124.828 122.820 0.078 0.000 1.958 41 A HA -0.244 4.077 4.320 0.001 0.000 0.221 41 A C 1.609 179.222 177.584 0.048 0.000 1.178 41 A CA 1.832 53.899 52.037 0.050 0.000 0.642 41 A CB -0.299 18.729 19.000 0.046 0.000 0.816 41 A HN 0.170 nan 8.150 nan 0.000 0.453 42 N N -1.071 117.686 118.700 0.095 0.000 2.203 42 N HA 0.093 4.833 4.740 0.001 0.000 0.207 42 N C 0.140 175.654 175.510 0.006 0.000 1.130 42 N CA 0.042 53.133 53.050 0.068 0.000 0.861 42 N CB 0.158 38.707 38.487 0.104 0.000 1.005 42 N HN 0.589 nan 8.380 nan 0.000 0.507 43 K N 1.169 121.545 120.400 -0.039 0.000 2.489 43 K HA 0.080 4.401 4.320 0.001 0.000 0.278 43 K C -0.281 176.109 176.600 -0.350 0.000 1.000 43 K CA -0.072 55.965 56.287 -0.415 0.000 1.012 43 K CB 0.558 32.803 32.500 -0.425 0.000 0.903 43 K HN 0.036 nan 8.250 nan 0.000 0.485 44 L N 5.574 126.530 121.223 -0.445 0.000 2.281 44 L HA 0.215 4.556 4.340 0.001 0.000 0.285 44 L C 0.292 176.986 176.870 -0.293 0.000 1.074 44 L CA -0.672 53.953 54.840 -0.359 0.000 0.817 44 L CB 0.771 42.608 42.059 -0.370 0.000 1.168 44 L HN 0.661 nan 8.230 nan 0.000 0.434 45 R N 2.839 123.201 120.500 -0.231 0.000 2.734 45 R HA 0.467 4.807 4.340 0.001 0.000 0.266 45 R C 0.635 176.845 176.300 -0.150 0.000 1.044 45 R CA 0.587 56.586 56.100 -0.168 0.000 1.128 45 R CB -0.019 30.205 30.300 -0.128 0.000 1.010 45 R HN 0.923 nan 8.270 nan 0.000 0.461 46 G N 0.770 109.501 108.800 -0.114 0.000 2.501 46 G HA2 -0.225 3.736 3.960 0.001 0.000 0.213 46 G HA3 -0.225 3.736 3.960 0.001 0.000 0.213 46 G C -0.355 174.493 174.900 -0.087 0.000 1.158 46 G CA -0.372 44.675 45.100 -0.088 0.000 1.079 46 G HN 0.472 nan 8.290 nan 0.000 0.586 47 M N 2.265 121.820 119.600 -0.075 0.000 2.252 47 M HA 0.185 4.665 4.480 0.001 0.000 0.329 47 M C -0.789 175.455 176.300 -0.093 0.000 1.101 47 M CA -0.400 54.862 55.300 -0.064 0.000 1.117 47 M CB 0.581 33.157 32.600 -0.040 0.000 1.563 47 M HN 0.384 nan 8.290 nan 0.000 0.445 48 P HA -0.188 nan 4.420 nan 0.000 0.216 48 P C 0.119 177.363 177.300 -0.094 0.000 1.157 48 P CA 1.507 64.565 63.100 -0.069 0.000 0.880 48 P CB 0.166 31.854 31.700 -0.021 0.000 0.791 49 D N -2.720 117.646 120.400 -0.057 0.000 2.479 49 D HA 0.101 4.742 4.640 0.001 0.000 0.218 49 D C -0.284 176.025 176.300 0.015 0.000 1.177 49 D CA 0.005 54.020 54.000 0.026 0.000 0.830 49 D CB 0.103 40.972 40.800 0.116 0.000 1.014 49 D HN 0.139 nan 8.370 nan 0.000 0.503 50 C N 1.567 120.762 119.300 -0.176 0.000 2.369 50 C HA 0.444 4.905 4.460 0.001 0.000 0.358 50 C C 0.111 174.814 174.990 -0.479 0.000 1.274 50 C CA -0.572 58.328 59.018 -0.196 0.000 1.935 50 C CB -1.059 26.586 27.740 -0.158 0.000 2.431 50 C HN 0.160 nan 8.230 nan 0.000 0.545 51 Y N 1.188 121.146 120.300 -0.571 0.000 2.686 51 Y HA 0.691 5.242 4.550 0.002 0.000 0.330 51 Y C 0.212 175.676 175.900 -0.726 0.000 1.082 51 Y CA -1.074 56.648 58.100 -0.631 0.000 1.158 51 Y CB 1.112 39.160 38.460 -0.687 0.000 1.333 51 Y HN 0.549 nan 8.280 nan 0.000 0.519 52 K N 1.111 121.348 120.400 -0.271 0.000 2.498 52 K HA 0.640 4.960 4.320 0.001 0.000 0.254 52 K C -1.969 174.676 176.600 0.074 0.000 0.933 52 K CA -0.472 55.756 56.287 -0.100 0.000 0.806 52 K CB 1.983 34.453 32.500 -0.051 0.000 1.301 52 K HN 0.715 nan 8.250 nan 0.000 0.432 53 I N 2.411 123.089 120.570 0.179 0.000 2.404 53 I HA 0.345 4.516 4.170 0.001 0.000 0.293 53 I C -0.415 175.808 176.117 0.177 0.000 0.992 53 I CA -0.998 60.425 61.300 0.205 0.000 1.149 53 I CB 1.891 40.040 38.000 0.248 0.000 1.315 53 I HN 0.494 nan 8.210 nan 0.000 0.446 54 K N 6.657 127.144 120.400 0.146 0.000 2.323 54 K HA 0.532 4.853 4.320 0.001 0.000 0.259 54 K C -1.017 175.657 176.600 0.124 0.000 0.947 54 K CA -0.670 55.698 56.287 0.135 0.000 0.819 54 K CB 2.394 34.961 32.500 0.112 0.000 1.109 54 K HN 0.485 nan 8.250 nan 0.000 0.429 55 L N 5.856 127.163 121.223 0.141 0.000 2.282 55 L HA 0.200 4.541 4.340 0.001 0.000 0.287 55 L C 1.655 178.588 176.870 0.105 0.000 1.075 55 L CA -0.354 54.564 54.840 0.129 0.000 0.839 55 L CB 0.422 42.584 42.059 0.172 0.000 1.219 55 L HN 0.587 nan 8.230 nan 0.000 0.434 56 R N 0.754 121.300 120.500 0.076 0.000 2.148 56 R HA -0.021 4.320 4.340 0.001 0.000 0.223 56 R C 1.367 177.693 176.300 0.043 0.000 1.088 56 R CA 0.623 56.756 56.100 0.055 0.000 0.985 56 R CB -0.533 29.795 30.300 0.046 0.000 0.880 56 R HN 0.394 nan 8.270 nan 0.000 0.451 57 S N 1.756 117.487 115.700 0.051 0.000 2.311 57 S HA -0.031 4.440 4.470 0.001 0.000 0.209 57 S C 1.816 176.447 174.600 0.051 0.000 1.029 57 S CA 1.287 59.513 58.200 0.043 0.000 0.968 57 S CB -0.170 63.056 63.200 0.044 0.000 0.946 57 S HN 0.414 nan 8.310 nan 0.000 0.450 58 S N 0.663 116.421 115.700 0.096 0.000 2.584 58 S HA 0.183 4.654 4.470 0.001 0.000 0.240 58 S C 1.437 176.075 174.600 0.063 0.000 0.975 58 S CA 0.652 58.944 58.200 0.154 0.000 0.949 58 S CB -0.512 62.860 63.200 0.286 0.000 0.761 58 S HN 0.852 nan 8.310 nan 0.000 0.536 59 G N 0.292 109.090 108.800 -0.003 0.000 2.160 59 G HA2 -0.284 3.677 3.960 0.001 0.000 0.251 59 G HA3 -0.284 3.677 3.960 0.001 0.000 0.251 59 G C -0.228 174.504 174.900 -0.280 0.000 1.008 59 G CA -0.026 44.985 45.100 -0.149 0.000 0.724 59 G HN 0.536 nan 8.290 nan 0.000 0.514 60 Y N -0.215 120.088 120.300 0.005 0.000 2.420 60 Y HA 0.793 5.344 4.550 0.002 0.000 0.334 60 Y C 0.808 176.732 175.900 0.041 0.000 1.094 60 Y CA -0.949 57.158 58.100 0.012 0.000 1.126 60 Y CB 1.247 39.712 38.460 0.009 0.000 1.217 60 Y HN 0.053 nan 8.280 nan 0.000 0.462 61 R N 2.733 123.354 120.500 0.201 0.000 2.670 61 R HA 0.589 4.930 4.340 0.001 0.000 0.289 61 R C -1.627 174.802 176.300 0.216 0.000 0.965 61 R CA -1.092 55.116 56.100 0.180 0.000 0.899 61 R CB 2.055 32.416 30.300 0.101 0.000 1.173 61 R HN 0.802 nan 8.270 nan 0.000 0.456 62 L N 1.443 122.804 121.223 0.231 0.000 2.409 62 L HA 0.547 4.888 4.340 0.001 0.000 0.272 62 L C -1.211 175.783 176.870 0.207 0.000 0.980 62 L CA -0.869 54.112 54.840 0.234 0.000 0.826 62 L CB 2.103 44.326 42.059 0.273 0.000 1.268 62 L HN 0.269 nan 8.230 nan 0.000 0.407 63 V N 5.100 125.113 119.914 0.164 0.000 2.427 63 V HA 0.463 4.584 4.120 0.001 0.000 0.286 63 V C -0.742 175.401 176.094 0.081 0.000 1.034 63 V CA -0.397 61.950 62.300 0.077 0.000 0.893 63 V CB 1.134 33.007 31.823 0.085 0.000 0.982 63 V HN 0.710 nan 8.190 nan 0.000 0.452 64 Y N 1.817 122.124 120.300 0.013 0.000 2.570 64 Y HA 0.788 5.339 4.550 0.002 0.000 0.345 64 Y C -0.480 175.451 175.900 0.052 0.000 1.014 64 Y CA -1.424 56.660 58.100 -0.028 0.000 1.063 64 Y CB 1.660 40.071 38.460 -0.083 0.000 1.272 64 Y HN 0.583 nan 8.280 nan 0.000 0.477 65 Q N 1.914 121.893 119.800 0.298 0.000 2.333 65 Q HA 0.661 5.001 4.340 0.001 0.000 0.267 65 Q C -1.937 174.246 176.000 0.306 0.000 1.012 65 Q CA -1.015 54.947 55.803 0.266 0.000 0.824 65 Q CB 2.086 30.971 28.738 0.245 0.000 1.290 65 Q HN 0.794 nan 8.270 nan 0.000 0.449 66 V N 6.390 126.461 119.914 0.263 0.000 2.385 66 V HA 0.296 4.417 4.120 0.001 0.000 0.269 66 V C 0.003 176.189 176.094 0.153 0.000 1.043 66 V CA -0.230 62.159 62.300 0.149 0.000 0.906 66 V CB 0.899 32.762 31.823 0.067 0.000 0.995 66 V HN 0.735 nan 8.190 nan 0.000 0.467 67 I N 4.024 124.692 120.570 0.165 0.000 2.557 67 I HA 0.274 4.444 4.170 0.001 0.000 0.277 67 I C 0.563 176.792 176.117 0.188 0.000 1.106 67 I CA -0.341 61.044 61.300 0.141 0.000 1.180 67 I CB 0.796 38.845 38.000 0.081 0.000 1.392 67 I HN 0.544 nan 8.210 nan 0.000 0.506 68 D N 2.869 123.386 120.400 0.196 0.000 2.158 68 D HA -0.272 4.369 4.640 0.001 0.000 0.197 68 D C 2.052 178.418 176.300 0.110 0.000 0.995 68 D CA 1.750 55.875 54.000 0.208 0.000 0.846 68 D CB 0.206 41.098 40.800 0.153 0.000 0.941 68 D HN 0.701 nan 8.370 nan 0.000 0.456 69 E N 1.106 121.351 120.200 0.076 0.000 2.085 69 E HA -0.234 4.117 4.350 0.001 0.000 0.194 69 E C 1.311 177.929 176.600 0.029 0.000 0.994 69 E CA 1.057 57.480 56.400 0.038 0.000 0.801 69 E CB -0.226 29.487 29.700 0.023 0.000 0.743 69 E HN 0.199 nan 8.360 nan 0.000 0.453 70 K N 0.398 120.824 120.400 0.043 0.000 2.374 70 K HA 0.157 4.478 4.320 0.001 0.000 0.196 70 K C 0.052 176.709 176.600 0.094 0.000 1.023 70 K CA 0.419 56.727 56.287 0.034 0.000 1.103 70 K CB 0.995 33.496 32.500 0.001 0.000 0.848 70 K HN -0.046 nan 8.250 nan 0.000 0.528 71 V N 1.361 121.342 119.914 0.111 0.000 5.479 71 V HA -0.186 3.935 4.120 0.001 0.000 0.289 71 V C -0.375 175.935 176.094 0.362 0.000 0.595 71 V CA 0.664 63.010 62.300 0.076 0.000 0.649 71 V CB -1.896 29.875 31.823 -0.087 0.000 0.390 71 V HN 0.198 nan 8.190 nan 0.000 0.974 72 V N 0.972 121.128 119.914 0.403 0.000 2.680 72 V HA 0.698 4.819 4.120 0.001 0.000 0.309 72 V C -0.132 176.115 176.094 0.254 0.000 1.052 72 V CA -0.489 62.014 62.300 0.338 0.000 0.908 72 V CB 2.427 34.359 31.823 0.182 0.000 1.001 72 V HN 0.178 nan 8.190 nan 0.000 0.431 73 V N 7.064 127.053 119.914 0.124 0.000 2.364 73 V HA 0.387 4.507 4.120 0.001 0.000 0.272 73 V C -0.525 175.598 176.094 0.048 0.000 1.036 73 V CA -0.343 61.934 62.300 -0.038 0.000 0.880 73 V CB 1.115 32.743 31.823 -0.324 0.000 0.991 73 V HN 0.688 nan 8.190 nan 0.000 0.460 74 F N 6.128 126.045 119.950 -0.054 0.000 2.361 74 F HA 0.538 5.066 4.527 0.001 0.000 0.364 74 F C 0.037 175.785 175.800 -0.086 0.000 1.117 74 F CA -0.931 57.025 58.000 -0.074 0.000 1.071 74 F CB 1.417 40.418 39.000 0.002 0.000 1.188 74 F HN 0.246 nan 8.300 nan 0.000 0.464 75 V N 8.634 128.184 119.914 -0.606 0.000 2.439 75 V HA 0.051 4.171 4.120 0.001 0.000 0.271 75 V C 1.327 177.064 176.094 -0.595 0.000 1.040 75 V CA 0.165 62.125 62.300 -0.568 0.000 1.002 75 V CB 0.395 31.667 31.823 -0.919 0.000 1.000 75 V HN 0.801 nan 8.190 nan 0.000 0.477 76 I N 1.393 121.767 120.570 -0.326 0.000 3.526 76 I HA 0.364 4.535 4.170 0.001 0.000 0.294 76 I C 0.792 176.863 176.117 -0.077 0.000 1.229 76 I CA 0.424 61.569 61.300 -0.258 0.000 1.408 76 I CB 0.655 38.589 38.000 -0.111 0.000 1.127 76 I HN 0.564 nan 8.210 nan 0.000 0.439 77 S N 0.475 116.173 115.700 -0.004 0.000 2.563 77 S HA 0.550 5.021 4.470 0.001 0.000 0.279 77 S C -1.332 173.347 174.600 0.133 0.000 1.155 77 S CA -0.488 57.755 58.200 0.073 0.000 0.928 77 S CB 2.189 65.433 63.200 0.074 0.000 1.107 77 S HN 0.184 nan 8.310 nan 0.000 0.462 78 V N 3.780 123.799 119.914 0.176 0.000 2.686 78 V HA 0.998 5.118 4.120 0.001 0.000 0.306 78 V C -0.237 175.977 176.094 0.200 0.000 1.065 78 V CA 0.541 62.981 62.300 0.233 0.000 0.894 78 V CB 1.286 33.332 31.823 0.372 0.000 1.004 78 V HN 1.300 nan 8.190 nan 0.000 0.424 79 G N 4.607 113.536 108.800 0.216 0.000 2.766 79 G HA2 0.459 4.420 3.960 0.001 0.000 0.297 79 G HA3 0.459 4.420 3.960 0.001 0.000 0.297 79 G C -1.383 173.634 174.900 0.194 0.000 1.431 79 G CA -0.908 44.304 45.100 0.188 0.000 1.042 79 G HN 1.070 nan 8.290 nan 0.000 0.542 80 K N 0.584 121.057 120.400 0.121 0.000 2.472 80 K HA 0.525 4.846 4.320 0.001 0.000 0.280 80 K C 0.050 176.506 176.600 -0.240 0.000 1.028 80 K CA 0.822 56.835 56.287 -0.457 0.000 1.045 80 K CB 0.479 32.734 32.500 -0.407 0.000 0.902 80 K HN 1.501 nan 8.250 nan 0.000 0.478 81 A N 4.608 127.265 122.820 -0.270 0.000 2.330 81 A HA 0.179 4.500 4.320 0.001 0.000 0.303 81 A C 0.103 177.579 177.584 -0.181 0.000 1.150 81 A CA -0.562 51.355 52.037 -0.201 0.000 0.921 81 A CB 0.141 19.013 19.000 -0.213 0.000 1.462 81 A HN 0.729 nan 8.150 nan 0.000 0.388 82 E N 1.461 121.568 120.200 -0.155 0.000 2.017 82 E HA -0.090 4.261 4.350 0.001 0.000 0.193 82 E C 1.045 177.586 176.600 -0.098 0.000 0.997 82 E CA 1.230 57.566 56.400 -0.107 0.000 0.804 82 E CB 0.000 29.648 29.700 -0.087 0.000 0.757 82 E HN 0.615 nan 8.360 nan 0.000 0.448 83 R N 1.376 121.816 120.500 -0.100 0.000 2.421 83 R HA 0.035 4.376 4.340 0.001 0.000 0.305 83 R C -0.487 175.719 176.300 -0.156 0.000 1.039 83 R CA 0.506 56.549 56.100 -0.095 0.000 1.003 83 R CB 0.051 30.306 30.300 -0.075 0.000 0.959 83 R HN 0.145 nan 8.270 nan 0.000 0.427 84 S N 2.881 118.478 115.700 -0.171 0.000 3.024 84 S HA 0.044 4.515 4.470 0.001 0.000 0.316 84 S C 0.550 174.933 174.600 -0.362 0.000 1.197 84 S CA -0.381 57.577 58.200 -0.403 0.000 1.097 84 S CB 0.833 63.896 63.200 -0.228 0.000 1.471 84 S HN 0.801 nan 8.310 nan 0.000 0.543 85 E N 2.213 122.207 120.200 -0.343 0.000 2.572 85 E HA 0.071 4.422 4.350 0.001 0.000 0.220 85 E C 1.085 177.584 176.600 -0.168 0.000 0.945 85 E CA 0.092 56.383 56.400 -0.182 0.000 1.070 85 E CB 0.340 29.976 29.700 -0.107 0.000 1.090 85 E HN 0.631 nan 8.360 nan 0.000 0.506 86 V N 0.642 120.376 119.914 -0.299 0.000 2.568 86 V HA -0.266 3.855 4.120 0.001 0.000 0.253 86 V C 1.728 177.831 176.094 0.016 0.000 1.072 86 V CA 1.578 63.787 62.300 -0.152 0.000 1.084 86 V CB -1.052 30.662 31.823 -0.182 0.000 0.676 86 V HN 0.382 nan 8.190 nan 0.000 0.469 87 Y N 0.775 121.077 120.300 0.004 0.000 2.286 87 Y HA -0.085 4.465 4.550 0.001 0.000 0.293 87 Y C 2.847 178.743 175.900 -0.006 0.000 1.124 87 Y CA 0.607 58.702 58.100 -0.008 0.000 1.178 87 Y CB -0.246 38.205 38.460 -0.016 0.000 1.010 87 Y HN 0.210 nan 8.280 nan 0.000 0.536 88 S N 0.026 115.801 115.700 0.126 0.000 2.383 88 S HA -0.145 4.325 4.470 0.001 0.000 0.227 88 S C 1.669 176.304 174.600 0.058 0.000 1.026 88 S CA 1.030 59.274 58.200 0.073 0.000 0.981 88 S CB -0.126 63.096 63.200 0.037 0.000 0.818 88 S HN 0.384 nan 8.310 nan 0.000 0.472 89 E N 1.752 121.983 120.200 0.052 0.000 2.046 89 E HA 0.045 4.396 4.350 0.001 0.000 0.190 89 E C 2.452 179.085 176.600 0.056 0.000 0.982 89 E CA 1.037 57.465 56.400 0.046 0.000 0.800 89 E CB -0.632 29.091 29.700 0.038 0.000 0.756 89 E HN 0.446 nan 8.360 nan 0.000 0.449 90 A N 1.257 124.121 122.820 0.074 0.000 1.892 90 A HA -0.196 4.125 4.320 0.001 0.000 0.218 90 A C 2.508 180.125 177.584 0.054 0.000 1.188 90 A CA 2.142 54.218 52.037 0.066 0.000 0.631 90 A CB -1.017 18.034 19.000 0.083 0.000 0.822 90 A HN 0.215 nan 8.150 nan 0.000 0.447 91 V N 0.095 120.041 119.914 0.054 0.000 2.427 91 V HA -0.230 3.891 4.120 0.001 0.000 0.248 91 V C 2.306 178.424 176.094 0.040 0.000 1.051 91 V CA 2.912 65.235 62.300 0.038 0.000 1.048 91 V CB -0.606 31.236 31.823 0.031 0.000 0.666 91 V HN 0.683 nan 8.190 nan 0.000 0.456 92 K N -0.408 120.017 120.400 0.042 0.000 2.097 92 K HA -0.188 4.133 4.320 0.001 0.000 0.205 92 K C 2.320 178.948 176.600 0.047 0.000 1.050 92 K CA 1.618 57.929 56.287 0.040 0.000 0.938 92 K CB -0.175 32.347 32.500 0.036 0.000 0.718 92 K HN 0.400 nan 8.250 nan 0.000 0.442 93 R N 0.795 121.327 120.500 0.054 0.000 2.090 93 R HA 0.002 4.343 4.340 0.001 0.000 0.228 93 R C 2.241 178.594 176.300 0.087 0.000 1.110 93 R CA 1.522 57.663 56.100 0.068 0.000 0.973 93 R CB -0.272 30.064 30.300 0.061 0.000 0.869 93 R HN 0.489 nan 8.270 nan 0.000 0.440 94 I N -2.012 118.607 120.570 0.082 0.000 3.059 94 I HA 0.139 4.309 4.170 0.001 0.000 0.270 94 I C -0.567 175.587 176.117 0.061 0.000 1.238 94 I CA 0.195 61.548 61.300 0.089 0.000 1.478 94 I CB 0.296 38.347 38.000 0.085 0.000 1.097 94 I HN -0.034 nan 8.210 nan 0.000 0.455 95 L N 0.000 121.252 121.223 0.048 0.000 2.949 95 L HA 0.000 4.341 4.340 0.001 0.000 0.249 95 L CA 0.000 54.861 54.840 0.035 0.000 0.813 95 L CB 0.000 42.079 42.059 0.033 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502