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 5pal_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMTKVLKADD INKAISAFKD PGTFDYKRFF HLVGLKGKTD AQVKEVFEIL DATA SEQUENCE DKDQSGFIEE EELKGVLKGF SAHGRDLNDT ETKALLAAGD SDHDGKIGAD DATA SEQUENCE EFAKMVAQA 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.267 177.300 -0.054 0.000 1.155 1 P CA 0.000 63.068 63.100 -0.054 0.000 0.800 1 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 2 M N -0.201 119.358 119.600 -0.068 0.000 2.460 2 M HA -0.052 4.429 4.480 0.003 0.000 0.263 2 M C 1.455 177.770 176.300 0.024 0.000 1.071 2 M CA 1.720 56.992 55.300 -0.048 0.000 1.096 2 M CB -1.299 31.268 32.600 -0.054 0.000 1.408 2 M HN 0.628 nan 8.290 nan 0.000 0.463 3 T N -2.719 111.851 114.554 0.027 0.000 3.163 3 T HA -0.011 4.340 4.350 0.003 0.000 0.260 3 T C 1.558 176.273 174.700 0.026 0.000 1.156 3 T CA 0.509 62.632 62.100 0.038 0.000 1.072 3 T CB -0.229 68.660 68.868 0.035 0.000 0.937 3 T HN 0.373 nan 8.240 nan 0.000 0.528 4 K N 0.433 120.842 120.400 0.014 0.000 2.211 4 K HA 0.083 4.405 4.320 0.003 0.000 0.203 4 K C 1.646 178.258 176.600 0.020 0.000 1.050 4 K CA 0.778 57.071 56.287 0.011 0.000 0.945 4 K CB 0.102 32.602 32.500 0.001 0.000 0.732 4 K HN 0.283 nan 8.250 nan 0.000 0.451 5 V N 0.205 120.138 119.914 0.032 0.000 3.219 5 V HA 0.149 4.270 4.120 0.003 0.000 0.240 5 V C 0.447 176.575 176.094 0.056 0.000 1.222 5 V CA 0.187 62.513 62.300 0.043 0.000 1.181 5 V CB 0.363 32.219 31.823 0.055 0.000 0.941 5 V HN 0.063 nan 8.190 nan 0.000 0.471 6 L N 0.329 121.596 121.223 0.075 0.000 2.333 6 L HA 0.506 4.848 4.340 0.003 0.000 0.269 6 L C -0.203 176.712 176.870 0.075 0.000 1.010 6 L CA -0.667 54.227 54.840 0.089 0.000 0.818 6 L CB 1.903 44.053 42.059 0.152 0.000 1.306 6 L HN -0.018 nan 8.230 nan 0.000 0.430 7 K N 0.786 121.224 120.400 0.063 0.000 2.350 7 K HA 0.215 4.537 4.320 0.003 0.000 0.279 7 K C 0.834 177.475 176.600 0.068 0.000 1.027 7 K CA 0.076 56.395 56.287 0.054 0.000 0.969 7 K CB 1.408 33.932 32.500 0.041 0.000 0.954 7 K HN 0.761 nan 8.250 nan 0.000 0.474 8 A N 3.663 126.520 122.820 0.062 0.000 1.917 8 A HA -0.232 4.090 4.320 0.003 0.000 0.219 8 A C 1.409 179.036 177.584 0.072 0.000 1.182 8 A CA 1.841 53.920 52.037 0.070 0.000 0.633 8 A CB -0.254 18.780 19.000 0.055 0.000 0.819 8 A HN 0.781 nan 8.150 nan 0.000 0.448 9 D N -0.129 120.305 120.400 0.056 0.000 2.183 9 D HA -0.087 4.555 4.640 0.003 0.000 0.203 9 D C 1.224 177.554 176.300 0.050 0.000 0.969 9 D CA 1.168 55.199 54.000 0.051 0.000 0.842 9 D CB -0.387 40.435 40.800 0.037 0.000 0.957 9 D HN 0.389 nan 8.370 nan 0.000 0.484 10 D N 0.449 120.878 120.400 0.048 0.000 2.144 10 D HA -0.057 4.585 4.640 0.003 0.000 0.200 10 D C 2.278 178.608 176.300 0.050 0.000 0.978 10 D CA 0.301 54.322 54.000 0.035 0.000 0.833 10 D CB -0.150 40.666 40.800 0.026 0.000 0.961 10 D HN 0.267 nan 8.370 nan 0.000 0.470 11 I N 0.999 121.627 120.570 0.095 0.000 2.226 11 I HA -0.246 3.925 4.170 0.003 0.000 0.245 11 I C 2.081 178.286 176.117 0.147 0.000 1.100 11 I CA 0.817 62.209 61.300 0.153 0.000 1.374 11 I CB -0.167 37.967 38.000 0.223 0.000 1.057 11 I HN -0.042 nan 8.210 nan 0.000 0.413 12 N N 0.781 119.553 118.700 0.120 0.000 2.244 12 N HA -0.185 4.556 4.740 0.003 0.000 0.183 12 N C 1.782 177.346 175.510 0.090 0.000 1.016 12 N CA 1.042 54.163 53.050 0.118 0.000 0.866 12 N CB -0.120 38.429 38.487 0.103 0.000 0.980 12 N HN 0.359 nan 8.380 nan 0.000 0.430 13 K N 0.870 121.306 120.400 0.060 0.000 2.026 13 K HA -0.025 4.297 4.320 0.003 0.000 0.208 13 K C 1.899 178.514 176.600 0.025 0.000 1.048 13 K CA 1.298 57.601 56.287 0.026 0.000 0.929 13 K CB -0.042 32.463 32.500 0.009 0.000 0.713 13 K HN 0.061 nan 8.250 nan 0.000 0.439 14 A N 1.113 123.975 122.820 0.069 0.000 1.930 14 A HA -0.092 4.230 4.320 0.003 0.000 0.217 14 A C 1.982 179.744 177.584 0.297 0.000 1.175 14 A CA 1.035 53.170 52.037 0.163 0.000 0.627 14 A CB -0.413 18.653 19.000 0.110 0.000 0.815 14 A HN 0.277 nan 8.150 nan 0.000 0.443 15 I N -0.138 120.586 120.570 0.258 0.000 2.286 15 I HA -0.155 4.017 4.170 0.003 0.000 0.248 15 I C 2.688 178.902 176.117 0.161 0.000 1.115 15 I CA 1.801 63.258 61.300 0.261 0.000 1.392 15 I CB -1.343 36.794 38.000 0.229 0.000 1.065 15 I HN 0.383 nan 8.210 nan 0.000 0.418 16 S N 0.689 116.436 115.700 0.079 0.000 2.368 16 S HA -0.113 4.358 4.470 0.003 0.000 0.225 16 S C 2.244 176.793 174.600 -0.085 0.000 1.030 16 S CA 1.377 59.584 58.200 0.012 0.000 0.999 16 S CB -0.134 63.065 63.200 -0.002 0.000 0.844 16 S HN 0.474 nan 8.310 nan 0.000 0.459 17 A N -0.015 122.670 122.820 -0.225 0.000 1.978 17 A HA 0.060 4.381 4.320 0.003 0.000 0.220 17 A C 1.060 178.207 177.584 -0.729 0.000 1.170 17 A CA 1.173 52.876 52.037 -0.557 0.000 0.636 17 A CB -0.549 17.911 19.000 -0.901 0.000 0.810 17 A HN 0.600 nan 8.150 nan 0.000 0.448 18 F N -0.243 119.768 119.950 0.102 0.000 2.850 18 F HA 0.216 4.746 4.527 0.004 0.000 0.306 18 F C 1.577 177.430 175.800 0.087 0.000 1.162 18 F CA -0.281 57.789 58.000 0.116 0.000 1.327 18 F CB 0.173 39.298 39.000 0.207 0.000 0.953 18 F HN 0.325 nan 8.300 nan 0.000 0.507 19 K N -1.202 119.275 120.400 0.128 0.000 2.217 19 K HA -0.016 4.306 4.320 0.003 0.000 0.202 19 K C -0.382 176.274 176.600 0.092 0.000 1.051 19 K CA 0.969 57.319 56.287 0.104 0.000 0.952 19 K CB 0.045 32.579 32.500 0.057 0.000 0.736 19 K HN 0.030 nan 8.250 nan 0.000 0.453 20 D N 2.679 123.134 120.400 0.092 0.000 2.163 20 D HA 0.265 4.907 4.640 0.003 0.000 0.248 20 D C -2.489 173.868 176.300 0.095 0.000 1.035 20 D CA -2.242 51.802 54.000 0.074 0.000 0.872 20 D CB 1.512 42.344 40.800 0.053 0.000 1.183 20 D HN 0.049 nan 8.370 nan 0.000 0.445 21 P HA 0.110 nan 4.420 nan 0.000 0.268 21 P C 0.761 178.104 177.300 0.072 0.000 1.205 21 P CA 0.161 63.297 63.100 0.061 0.000 0.771 21 P CB 0.875 32.596 31.700 0.035 0.000 0.858 22 G N 2.354 111.202 108.800 0.078 0.000 2.175 22 G HA2 -0.273 3.688 3.960 0.003 0.000 0.244 22 G HA3 -0.273 3.688 3.960 0.003 0.000 0.244 22 G C 0.745 175.718 174.900 0.122 0.000 0.982 22 G CA 0.525 45.674 45.100 0.082 0.000 0.641 22 G HN 0.700 nan 8.290 nan 0.000 0.527 23 T N -2.110 112.555 114.554 0.186 0.000 3.081 23 T HA 0.480 4.832 4.350 0.003 0.000 0.250 23 T C 0.901 175.807 174.700 0.344 0.000 1.100 23 T CA 0.200 62.454 62.100 0.257 0.000 1.038 23 T CB 0.179 69.221 68.868 0.291 0.000 0.962 23 T HN 0.565 nan 8.240 nan 0.000 0.516 24 F N 3.223 123.186 119.950 0.022 0.000 2.529 24 F HA 0.399 4.925 4.527 -0.001 0.000 0.365 24 F C 0.146 175.818 175.800 -0.213 0.000 1.102 24 F CA -0.714 57.091 58.000 -0.325 0.000 1.271 24 F CB 0.525 39.289 39.000 -0.392 0.000 1.120 24 F HN 0.082 nan 8.300 nan 0.000 0.579 25 D N 5.111 124.940 120.400 -0.950 0.000 2.686 25 D HA 0.033 4.674 4.640 0.003 0.000 0.249 25 D C 0.271 175.984 176.300 -0.978 0.000 1.260 25 D CA -0.442 53.212 54.000 -0.576 0.000 0.910 25 D CB 0.765 41.421 40.800 -0.240 0.000 1.323 25 D HN 0.569 nan 8.370 nan 0.000 0.561 26 Y N 3.949 123.800 120.300 -0.748 0.000 2.274 26 Y HA 0.004 4.554 4.550 0.001 0.000 0.290 26 Y C 1.693 177.281 175.900 -0.519 0.000 1.145 26 Y CA 1.103 58.758 58.100 -0.741 0.000 1.203 26 Y CB -0.179 38.106 38.460 -0.291 0.000 0.984 26 Y HN 0.182 nan 8.280 nan 0.000 0.533 27 K N 0.132 119.981 120.400 -0.918 0.000 2.025 27 K HA -0.170 4.151 4.320 0.003 0.000 0.207 27 K C 2.284 178.821 176.600 -0.106 0.000 1.049 27 K CA 1.537 57.521 56.287 -0.505 0.000 0.933 27 K CB -0.222 31.989 32.500 -0.482 0.000 0.714 27 K HN 0.163 nan 8.250 nan 0.000 0.438 28 R N 1.006 121.407 120.500 -0.165 0.000 2.075 28 R HA -0.116 4.225 4.340 0.003 0.000 0.232 28 R C 1.961 178.305 176.300 0.073 0.000 1.126 28 R CA 1.210 57.306 56.100 -0.006 0.000 0.963 28 R CB -0.808 29.523 30.300 0.053 0.000 0.858 28 R HN 0.154 nan 8.270 nan 0.000 0.435 29 F N -0.027 119.770 119.950 -0.256 0.000 2.095 29 F HA -0.169 4.361 4.527 0.005 0.000 0.298 29 F C 1.484 177.228 175.800 -0.093 0.000 1.104 29 F CA 1.544 59.401 58.000 -0.239 0.000 1.232 29 F CB -0.416 38.098 39.000 -0.810 0.000 0.987 29 F HN 0.006 nan 8.300 nan 0.000 0.475 30 F N -0.190 119.675 119.950 -0.141 0.000 2.325 30 F HA -0.118 4.411 4.527 0.003 0.000 0.299 30 F C 2.745 178.397 175.800 -0.246 0.000 1.090 30 F CA 1.121 58.979 58.000 -0.237 0.000 1.392 30 F CB -1.347 37.601 39.000 -0.087 0.000 1.053 30 F HN 0.155 nan 8.300 nan 0.000 0.521 31 H N -0.359 118.716 119.070 0.008 0.000 2.326 31 H HA -0.032 4.525 4.556 0.002 0.000 0.301 31 H C 2.439 177.730 175.328 -0.062 0.000 1.081 31 H CA 1.530 57.564 56.048 -0.023 0.000 1.334 31 H CB -0.403 29.340 29.762 -0.032 0.000 1.385 31 H HN 0.226 nan 8.280 nan 0.000 0.504 32 L N -0.018 121.222 121.223 0.028 0.000 2.093 32 L HA -0.110 4.232 4.340 0.003 0.000 0.208 32 L C 2.568 179.376 176.870 -0.103 0.000 1.085 32 L CA 0.503 55.325 54.840 -0.029 0.000 0.755 32 L CB -0.151 41.900 42.059 -0.013 0.000 0.904 32 L HN 0.055 nan 8.230 nan 0.000 0.435 33 V N -0.131 119.630 119.914 -0.256 0.000 3.217 33 V HA 0.062 4.183 4.120 0.003 0.000 0.264 33 V C 1.416 177.463 176.094 -0.078 0.000 1.135 33 V CA 1.188 63.345 62.300 -0.239 0.000 1.142 33 V CB -0.236 31.208 31.823 -0.632 0.000 0.754 33 V HN 0.736 nan 8.190 nan 0.000 0.484 34 G N -0.208 108.555 108.800 -0.061 0.000 2.132 34 G HA2 -0.240 3.722 3.960 0.003 0.000 0.228 34 G HA3 -0.240 3.722 3.960 0.003 0.000 0.228 34 G C 0.486 175.373 174.900 -0.022 0.000 1.000 34 G CA 0.410 45.494 45.100 -0.026 0.000 0.693 34 G HN 0.461 nan 8.290 nan 0.000 0.515 35 L N 0.183 121.388 121.223 -0.030 0.000 2.341 35 L HA 0.375 4.716 4.340 0.003 0.000 0.214 35 L C 1.624 178.430 176.870 -0.107 0.000 1.115 35 L CA 0.985 55.804 54.840 -0.034 0.000 0.820 35 L CB -0.172 41.878 42.059 -0.015 0.000 0.944 35 L HN 0.255 nan 8.230 nan 0.000 0.452 36 K N 0.221 120.535 120.400 -0.144 0.000 2.401 36 K HA 0.326 4.648 4.320 0.003 0.000 0.278 36 K C 0.901 177.440 176.600 -0.102 0.000 1.018 36 K CA 0.639 56.822 56.287 -0.172 0.000 0.981 36 K CB 0.026 32.350 32.500 -0.293 0.000 0.933 36 K HN 0.308 nan 8.250 nan 0.000 0.477 37 G N 2.111 110.860 108.800 -0.084 0.000 2.136 37 G HA2 -0.200 3.762 3.960 0.003 0.000 0.242 37 G HA3 -0.200 3.762 3.960 0.003 0.000 0.242 37 G C -0.067 174.811 174.900 -0.036 0.000 0.989 37 G CA 0.005 45.075 45.100 -0.050 0.000 0.682 37 G HN 0.416 nan 8.290 nan 0.000 0.522 38 K N 0.969 121.345 120.400 -0.040 0.000 2.123 38 K HA 0.646 4.968 4.320 0.003 0.000 0.248 38 K C 1.158 177.745 176.600 -0.022 0.000 0.969 38 K CA 0.163 56.438 56.287 -0.021 0.000 0.882 38 K CB 1.087 33.581 32.500 -0.009 0.000 1.080 38 K HN 0.452 nan 8.250 nan 0.000 0.441 39 T N -2.360 112.188 114.554 -0.010 0.000 2.748 39 T HA -0.021 4.331 4.350 0.003 0.000 0.304 39 T C 1.090 175.784 174.700 -0.009 0.000 1.041 39 T CA -0.144 61.950 62.100 -0.011 0.000 1.033 39 T CB 0.566 69.431 68.868 -0.005 0.000 0.995 39 T HN 0.546 nan 8.240 nan 0.000 0.536 40 D N 0.764 121.156 120.400 -0.013 0.000 2.144 40 D HA -0.061 4.580 4.640 0.003 0.000 0.199 40 D C 2.218 178.519 176.300 0.001 0.000 0.984 40 D CA 1.582 55.575 54.000 -0.012 0.000 0.834 40 D CB -0.498 40.290 40.800 -0.020 0.000 0.955 40 D HN 0.723 nan 8.370 nan 0.000 0.465 41 A N -0.290 122.531 122.820 0.001 0.000 2.014 41 A HA -0.132 4.190 4.320 0.003 0.000 0.218 41 A C 2.100 179.696 177.584 0.021 0.000 1.163 41 A CA 1.077 53.118 52.037 0.007 0.000 0.652 41 A CB -0.418 18.583 19.000 0.001 0.000 0.808 41 A HN 0.288 nan 8.150 nan 0.000 0.449 42 Q N -0.567 119.247 119.800 0.023 0.000 2.083 42 Q HA -0.071 4.271 4.340 0.003 0.000 0.198 42 Q C 2.067 178.108 176.000 0.068 0.000 0.969 42 Q CA 1.428 57.253 55.803 0.036 0.000 0.838 42 Q CB -0.236 28.519 28.738 0.028 0.000 0.900 42 Q HN 0.474 nan 8.270 nan 0.000 0.436 43 V N 1.402 121.360 119.914 0.073 0.000 2.407 43 V HA -0.260 3.861 4.120 0.003 0.000 0.248 43 V C 1.893 178.118 176.094 0.218 0.000 1.055 43 V CA 1.775 64.162 62.300 0.146 0.000 1.049 43 V CB -0.339 31.530 31.823 0.077 0.000 0.662 43 V HN 0.288 nan 8.190 nan 0.000 0.455 44 K N -0.332 120.145 120.400 0.129 0.000 2.288 44 K HA -0.160 4.162 4.320 0.003 0.000 0.201 44 K C 2.113 178.788 176.600 0.124 0.000 1.048 44 K CA 1.001 57.362 56.287 0.123 0.000 0.956 44 K CB -0.042 32.474 32.500 0.026 0.000 0.746 44 K HN 0.372 nan 8.250 nan 0.000 0.461 45 E N 1.018 121.266 120.200 0.078 0.000 2.077 45 E HA -0.144 4.207 4.350 0.003 0.000 0.193 45 E C 1.741 178.356 176.600 0.024 0.000 0.989 45 E CA 1.072 57.497 56.400 0.042 0.000 0.800 45 E CB -0.057 29.660 29.700 0.029 0.000 0.746 45 E HN -0.031 nan 8.360 nan 0.000 0.452 46 V N 0.609 120.561 119.914 0.064 0.000 2.343 46 V HA -0.201 3.921 4.120 0.003 0.000 0.247 46 V C 2.104 178.135 176.094 -0.105 0.000 1.051 46 V CA 1.868 64.182 62.300 0.024 0.000 1.036 46 V CB -0.677 31.269 31.823 0.204 0.000 0.654 46 V HN 0.351 nan 8.190 nan 0.000 0.451 47 F N 1.432 121.231 119.950 -0.252 0.000 2.095 47 F HA -0.219 4.309 4.527 0.001 0.000 0.298 47 F C 2.390 178.007 175.800 -0.305 0.000 1.104 47 F CA 2.212 59.903 58.000 -0.516 0.000 1.232 47 F CB -0.245 38.514 39.000 -0.401 0.000 0.987 47 F HN 0.216 nan 8.300 nan 0.000 0.475 48 E N 0.404 120.537 120.200 -0.113 0.000 2.110 48 E HA -0.220 4.131 4.350 0.003 0.000 0.193 48 E C 2.298 178.753 176.600 -0.242 0.000 0.988 48 E CA 1.692 57.996 56.400 -0.160 0.000 0.804 48 E CB -0.293 29.393 29.700 -0.024 0.000 0.745 48 E HN 0.527 nan 8.360 nan 0.000 0.458 49 I N 0.832 121.267 120.570 -0.226 0.000 2.315 49 I HA -0.251 3.921 4.170 0.003 0.000 0.248 49 I C 2.178 178.126 176.117 -0.282 0.000 1.117 49 I CA 0.892 62.056 61.300 -0.226 0.000 1.404 49 I CB -0.121 37.747 38.000 -0.220 0.000 1.071 49 I HN 0.108 nan 8.210 nan 0.000 0.419 50 L N 0.011 121.007 121.223 -0.379 0.000 2.217 50 L HA -0.114 4.228 4.340 0.003 0.000 0.211 50 L C 0.912 177.551 176.870 -0.385 0.000 1.107 50 L CA 0.532 55.154 54.840 -0.362 0.000 0.783 50 L CB -0.475 41.349 42.059 -0.392 0.000 0.919 50 L HN 0.186 nan 8.230 nan 0.000 0.442 51 D N 0.826 120.908 120.400 -0.530 0.000 2.545 51 D HA 0.005 4.646 4.640 0.003 0.000 0.227 51 D C 1.123 177.282 176.300 -0.236 0.000 1.150 51 D CA 0.215 53.960 54.000 -0.425 0.000 1.046 51 D CB 0.472 40.923 40.800 -0.583 0.000 1.098 51 D HN 0.069 nan 8.370 nan 0.000 0.502 52 K N 1.025 121.319 120.400 -0.176 0.000 2.063 52 K HA -0.162 4.160 4.320 0.003 0.000 0.208 52 K C 1.143 177.691 176.600 -0.087 0.000 1.048 52 K CA 1.571 57.786 56.287 -0.120 0.000 0.928 52 K CB 0.078 32.521 32.500 -0.095 0.000 0.713 52 K HN 0.415 nan 8.250 nan 0.000 0.442 53 D N 0.248 120.607 120.400 -0.069 0.000 2.328 53 D HA -0.067 4.575 4.640 0.003 0.000 0.226 53 D C -0.283 175.996 176.300 -0.035 0.000 1.066 53 D CA 0.139 54.114 54.000 -0.041 0.000 0.861 53 D CB -0.034 40.753 40.800 -0.021 0.000 0.912 53 D HN 0.130 nan 8.370 nan 0.000 0.521 54 Q N -0.536 119.230 119.800 -0.057 0.000 2.494 54 Q HA -0.237 4.104 4.340 0.003 0.000 0.266 54 Q C 1.052 177.042 176.000 -0.016 0.000 1.053 54 Q CA 0.958 56.732 55.803 -0.048 0.000 1.029 54 Q CB -2.773 25.942 28.738 -0.039 0.000 1.423 54 Q HN 0.487 nan 8.270 nan 0.000 0.516 55 S N -1.743 113.965 115.700 0.013 0.000 2.481 55 S HA 0.192 4.664 4.470 0.003 0.000 0.231 55 S C 1.705 176.340 174.600 0.059 0.000 0.996 55 S CA 0.803 59.051 58.200 0.081 0.000 0.942 55 S CB 0.383 63.678 63.200 0.158 0.000 0.768 55 S HN 1.319 nan 8.310 nan 0.000 0.520 56 G N -0.233 108.543 108.800 -0.039 0.000 2.176 56 G HA2 -0.168 3.793 3.960 0.003 0.000 0.232 56 G HA3 -0.168 3.793 3.960 0.003 0.000 0.232 56 G C -0.128 174.518 174.900 -0.424 0.000 0.986 56 G CA 0.068 45.030 45.100 -0.230 0.000 0.643 56 G HN 0.521 nan 8.290 nan 0.000 0.522 57 F N -0.273 119.784 119.950 0.179 0.000 2.599 57 F HA 0.680 5.210 4.527 0.004 0.000 0.311 57 F C 0.326 176.161 175.800 0.058 0.000 1.076 57 F CA -1.237 56.891 58.000 0.214 0.000 0.937 57 F CB 1.502 40.570 39.000 0.113 0.000 1.282 57 F HN -0.078 nan 8.300 nan 0.000 0.460 58 I N 2.347 123.071 120.570 0.257 0.000 2.287 58 I HA 0.233 4.404 4.170 0.003 0.000 0.290 58 I C -0.259 175.924 176.117 0.109 0.000 1.069 58 I CA -0.368 60.962 61.300 0.050 0.000 1.237 58 I CB 0.522 38.514 38.000 -0.014 0.000 1.418 58 I HN 0.560 nan 8.210 nan 0.000 0.481 59 E N 3.847 124.087 120.200 0.066 0.000 2.376 59 E HA 0.063 4.414 4.350 0.003 0.000 0.254 59 E C 1.002 177.609 176.600 0.012 0.000 1.213 59 E CA -0.221 56.201 56.400 0.037 0.000 0.945 59 E CB 0.657 30.367 29.700 0.016 0.000 1.057 59 E HN 0.441 nan 8.360 nan 0.000 0.479 60 E N 0.599 120.800 120.200 0.001 0.000 2.118 60 E HA -0.286 4.066 4.350 0.003 0.000 0.195 60 E C 1.604 178.190 176.600 -0.023 0.000 0.992 60 E CA 1.092 57.487 56.400 -0.009 0.000 0.804 60 E CB 0.166 29.859 29.700 -0.011 0.000 0.741 60 E HN 0.535 nan 8.360 nan 0.000 0.458 61 E N 0.389 120.575 120.200 -0.023 0.000 2.077 61 E HA -0.231 4.121 4.350 0.003 0.000 0.193 61 E C 1.658 178.234 176.600 -0.040 0.000 0.989 61 E CA 1.239 57.621 56.400 -0.030 0.000 0.800 61 E CB 0.096 29.781 29.700 -0.025 0.000 0.746 61 E HN 0.325 nan 8.360 nan 0.000 0.452 62 E N 0.217 120.392 120.200 -0.041 0.000 2.216 62 E HA -0.087 4.265 4.350 0.003 0.000 0.192 62 E C 2.259 178.821 176.600 -0.063 0.000 0.988 62 E CA 0.310 56.674 56.400 -0.059 0.000 0.834 62 E CB 0.064 29.718 29.700 -0.076 0.000 0.772 62 E HN 0.288 nan 8.360 nan 0.000 0.479 63 L N 1.195 122.389 121.223 -0.048 0.000 2.083 63 L HA -0.192 4.150 4.340 0.003 0.000 0.209 63 L C 2.580 179.382 176.870 -0.115 0.000 1.083 63 L CA 1.133 55.940 54.840 -0.056 0.000 0.752 63 L CB -0.258 41.784 42.059 -0.028 0.000 0.899 63 L HN 0.066 nan 8.230 nan 0.000 0.433 64 K N 0.248 120.590 120.400 -0.097 0.000 2.147 64 K HA -0.137 4.185 4.320 0.003 0.000 0.205 64 K C 1.532 178.058 176.600 -0.123 0.000 1.049 64 K CA 1.369 57.588 56.287 -0.114 0.000 0.936 64 K CB -0.132 32.323 32.500 -0.075 0.000 0.722 64 K HN 0.333 nan 8.250 nan 0.000 0.446 65 G N 0.346 109.089 108.800 -0.096 0.000 3.371 65 G HA2 0.004 3.965 3.960 0.003 0.000 0.248 65 G HA3 0.004 3.965 3.960 0.003 0.000 0.248 65 G C 0.925 175.784 174.900 -0.068 0.000 1.161 65 G CA -0.191 44.863 45.100 -0.077 0.000 0.796 65 G HN 0.187 nan 8.290 nan 0.000 0.539 66 V N 0.541 120.391 119.914 -0.107 0.000 2.332 66 V HA -0.149 3.972 4.120 0.003 0.000 0.248 66 V C 2.678 178.825 176.094 0.088 0.000 1.055 66 V CA 1.823 64.106 62.300 -0.028 0.000 1.038 66 V CB -0.193 31.553 31.823 -0.128 0.000 0.651 66 V HN 0.455 nan 8.190 nan 0.000 0.450 67 L N -0.573 120.606 121.223 -0.073 0.000 2.141 67 L HA -0.148 4.194 4.340 0.003 0.000 0.209 67 L C 2.589 179.571 176.870 0.186 0.000 1.094 67 L CA 1.707 56.576 54.840 0.048 0.000 0.763 67 L CB -0.587 41.428 42.059 -0.072 0.000 0.908 67 L HN 0.268 nan 8.230 nan 0.000 0.437 68 K N 0.064 120.515 120.400 0.086 0.000 2.362 68 K HA -0.052 4.270 4.320 0.003 0.000 0.200 68 K C 2.059 178.696 176.600 0.062 0.000 1.046 68 K CA 0.865 57.192 56.287 0.067 0.000 0.952 68 K CB -0.249 32.261 32.500 0.017 0.000 0.753 68 K HN 0.369 nan 8.250 nan 0.000 0.466 69 G N 0.159 109.002 108.800 0.072 0.000 2.471 69 G HA2 -0.183 3.779 3.960 0.003 0.000 0.219 69 G HA3 -0.183 3.779 3.960 0.003 0.000 0.219 69 G C 1.081 175.911 174.900 -0.117 0.000 1.125 69 G CA 0.442 45.509 45.100 -0.056 0.000 0.775 69 G HN 0.153 nan 8.290 nan 0.000 0.548 70 F N 0.028 120.032 119.950 0.090 0.000 2.374 70 F HA 0.382 4.910 4.527 0.002 0.000 0.291 70 F C 1.250 177.096 175.800 0.076 0.000 1.084 70 F CA 0.578 58.658 58.000 0.133 0.000 1.413 70 F CB 0.507 39.668 39.000 0.267 0.000 1.099 70 F HN 0.067 nan 8.300 nan 0.000 0.534 71 S N -1.144 114.692 115.700 0.227 0.000 2.543 71 S HA 0.608 5.079 4.470 0.003 0.000 0.273 71 S C 0.363 174.971 174.600 0.013 0.000 1.152 71 S CA -0.280 57.963 58.200 0.071 0.000 0.910 71 S CB 1.341 64.600 63.200 0.098 0.000 1.105 71 S HN 0.134 nan 8.310 nan 0.000 0.465 72 A N 2.715 125.476 122.820 -0.099 0.000 2.121 72 A HA 0.019 4.341 4.320 0.003 0.000 0.218 72 A C 1.160 178.745 177.584 0.001 0.000 1.154 72 A CA 1.407 53.404 52.037 -0.066 0.000 0.679 72 A CB -0.896 18.050 19.000 -0.090 0.000 0.795 72 A HN 0.966 nan 8.150 nan 0.000 0.458 73 H N -0.648 118.464 119.070 0.069 0.000 2.551 73 H HA 0.202 4.759 4.556 0.002 0.000 0.266 73 H C 1.543 176.913 175.328 0.070 0.000 0.977 73 H CA -0.469 55.616 56.048 0.063 0.000 1.163 73 H CB 0.191 29.992 29.762 0.065 0.000 1.381 73 H HN 0.503 nan 8.280 nan 0.000 0.581 74 G N 1.059 109.957 108.800 0.163 0.000 2.651 74 G HA2 0.262 4.224 3.960 0.003 0.000 0.260 74 G HA3 0.262 4.224 3.960 0.003 0.000 0.260 74 G C 0.066 175.018 174.900 0.086 0.000 1.216 74 G CA -0.760 44.420 45.100 0.133 0.000 0.913 74 G HN 0.378 nan 8.290 nan 0.000 0.535 75 R N -0.594 119.942 120.500 0.061 0.000 2.782 75 R HA 0.545 4.887 4.340 0.003 0.000 0.258 75 R C -1.209 175.081 176.300 -0.017 0.000 1.055 75 R CA -0.943 55.174 56.100 0.029 0.000 1.065 75 R CB 1.025 31.347 30.300 0.036 0.000 1.172 75 R HN 0.270 nan 8.270 nan 0.000 0.510 76 D N 0.675 121.057 120.400 -0.030 0.000 2.313 76 D HA 0.222 4.863 4.640 0.003 0.000 0.247 76 D C 0.034 176.276 176.300 -0.097 0.000 1.094 76 D CA -0.275 53.685 54.000 -0.067 0.000 0.925 76 D CB 0.832 41.602 40.800 -0.050 0.000 1.188 76 D HN 0.312 nan 8.370 nan 0.000 0.430 77 L N 1.875 123.003 121.223 -0.159 0.000 2.418 77 L HA 0.168 4.510 4.340 0.003 0.000 0.265 77 L C 0.945 177.756 176.870 -0.100 0.000 1.143 77 L CA -0.833 53.899 54.840 -0.181 0.000 0.809 77 L CB 0.355 42.236 42.059 -0.298 0.000 1.124 77 L HN 0.423 nan 8.230 nan 0.000 0.456 78 N N -0.033 118.628 118.700 -0.064 0.000 2.405 78 N HA 0.065 4.806 4.740 0.003 0.000 0.269 78 N C 0.112 175.602 175.510 -0.034 0.000 1.249 78 N CA -0.542 52.487 53.050 -0.035 0.000 0.974 78 N CB 0.439 38.919 38.487 -0.012 0.000 1.204 78 N HN 0.390 nan 8.380 nan 0.000 0.565 79 D N -1.028 119.360 120.400 -0.020 0.000 2.178 79 D HA -0.061 4.580 4.640 0.003 0.000 0.202 79 D C 1.220 177.515 176.300 -0.008 0.000 0.974 79 D CA 1.381 55.371 54.000 -0.017 0.000 0.841 79 D CB -0.501 40.293 40.800 -0.011 0.000 0.953 79 D HN 0.652 nan 8.370 nan 0.000 0.478 80 T N 0.635 115.189 114.554 0.001 0.000 2.821 80 T HA -0.101 4.251 4.350 0.003 0.000 0.267 80 T C 1.727 176.439 174.700 0.020 0.000 1.046 80 T CA 0.990 63.098 62.100 0.013 0.000 1.139 80 T CB -0.115 68.765 68.868 0.020 0.000 0.871 80 T HN 0.281 nan 8.240 nan 0.000 0.454 81 E N 0.553 120.760 120.200 0.011 0.000 2.106 81 E HA -0.076 4.276 4.350 0.003 0.000 0.192 81 E C 2.408 179.001 176.600 -0.011 0.000 0.984 81 E CA 1.224 57.636 56.400 0.019 0.000 0.806 81 E CB -0.153 29.538 29.700 -0.016 0.000 0.750 81 E HN 0.371 nan 8.360 nan 0.000 0.458 82 T N 1.196 115.724 114.554 -0.043 0.000 2.777 82 T HA -0.108 4.243 4.350 0.003 0.000 0.266 82 T C 1.701 176.395 174.700 -0.009 0.000 1.040 82 T CA 0.921 62.993 62.100 -0.047 0.000 1.141 82 T CB -0.050 68.786 68.868 -0.053 0.000 0.868 82 T HN 0.066 nan 8.240 nan 0.000 0.444 83 K N 1.115 121.517 120.400 0.003 0.000 2.097 83 K HA 0.012 4.334 4.320 0.003 0.000 0.206 83 K C 2.641 179.258 176.600 0.029 0.000 1.049 83 K CA 1.181 57.477 56.287 0.015 0.000 0.933 83 K CB -0.287 32.222 32.500 0.015 0.000 0.717 83 K HN 0.292 nan 8.250 nan 0.000 0.442 84 A N 1.453 124.298 122.820 0.041 0.000 1.933 84 A HA -0.116 4.206 4.320 0.003 0.000 0.218 84 A C 2.108 179.726 177.584 0.056 0.000 1.175 84 A CA 1.121 53.195 52.037 0.063 0.000 0.628 84 A CB -0.517 18.537 19.000 0.091 0.000 0.814 84 A HN 0.154 nan 8.150 nan 0.000 0.444 85 L N -0.762 120.488 121.223 0.045 0.000 2.093 85 L HA -0.159 4.182 4.340 0.003 0.000 0.208 85 L C 2.511 179.374 176.870 -0.011 0.000 1.085 85 L CA 0.968 55.811 54.840 0.005 0.000 0.755 85 L CB -0.489 41.586 42.059 0.028 0.000 0.904 85 L HN 0.380 nan 8.230 nan 0.000 0.435 86 L N -0.541 120.692 121.223 0.017 0.000 2.093 86 L HA -0.160 4.182 4.340 0.003 0.000 0.208 86 L C 2.887 179.777 176.870 0.034 0.000 1.085 86 L CA 0.996 55.854 54.840 0.030 0.000 0.755 86 L CB -0.714 41.366 42.059 0.035 0.000 0.904 86 L HN 0.224 nan 8.230 nan 0.000 0.435 87 A N 0.128 122.970 122.820 0.037 0.000 1.940 87 A HA -0.192 4.129 4.320 0.003 0.000 0.219 87 A C 2.445 180.055 177.584 0.043 0.000 1.176 87 A CA 1.972 54.040 52.037 0.051 0.000 0.631 87 A CB -0.587 18.445 19.000 0.052 0.000 0.814 87 A HN 0.419 nan 8.150 nan 0.000 0.446 88 A N -1.687 121.136 122.820 0.005 0.000 2.021 88 A HA 0.371 4.692 4.320 0.003 0.000 0.216 88 A C 2.096 179.631 177.584 -0.082 0.000 1.163 88 A CA 1.514 53.533 52.037 -0.030 0.000 0.676 88 A CB -0.495 18.434 19.000 -0.119 0.000 0.818 88 A HN 0.742 nan 8.150 nan 0.000 0.453 89 G N -1.305 107.445 108.800 -0.083 0.000 2.759 89 G HA2 0.158 4.120 3.960 0.003 0.000 0.208 89 G HA3 0.158 4.120 3.960 0.003 0.000 0.208 89 G C 0.003 174.902 174.900 -0.001 0.000 1.076 89 G CA 0.567 45.634 45.100 -0.055 0.000 0.789 89 G HN 0.335 nan 8.290 nan 0.000 0.546 90 D N 1.088 121.494 120.400 0.010 0.000 2.508 90 D HA 0.333 4.975 4.640 0.003 0.000 0.224 90 D C 1.581 177.826 176.300 -0.092 0.000 1.171 90 D CA -0.085 53.918 54.000 0.005 0.000 1.006 90 D CB 0.464 41.289 40.800 0.042 0.000 1.073 90 D HN -0.006 nan 8.370 nan 0.000 0.513 91 S N 2.028 117.659 115.700 -0.115 0.000 2.370 91 S HA -0.200 4.271 4.470 0.003 0.000 0.226 91 S C 1.169 175.515 174.600 -0.422 0.000 1.033 91 S CA 1.489 59.563 58.200 -0.211 0.000 1.011 91 S CB -0.082 63.056 63.200 -0.104 0.000 0.852 91 S HN 0.708 nan 8.310 nan 0.000 0.457 92 D N -0.553 119.683 120.400 -0.273 0.000 2.340 92 D HA -0.012 4.630 4.640 0.003 0.000 0.217 92 D C -0.130 176.069 176.300 -0.169 0.000 1.081 92 D CA -0.056 53.806 54.000 -0.230 0.000 0.842 92 D CB -0.762 39.997 40.800 -0.067 0.000 0.934 92 D HN 0.375 nan 8.370 nan 0.000 0.511 93 H N 0.337 119.412 119.070 0.008 0.000 2.776 93 H HA -0.143 4.417 4.556 0.006 0.000 0.300 93 H C 0.126 175.443 175.328 -0.017 0.000 1.161 93 H CA 1.128 57.175 56.048 -0.002 0.000 1.147 93 H CB -2.108 27.653 29.762 -0.001 0.000 1.366 93 H HN 0.537 nan 8.280 nan 0.000 0.397 94 D N -0.593 119.829 120.400 0.037 0.000 2.339 94 D HA 0.204 4.845 4.640 0.003 0.000 0.217 94 D C 1.805 178.079 176.300 -0.043 0.000 1.050 94 D CA 0.700 54.686 54.000 -0.024 0.000 0.856 94 D CB 0.004 40.748 40.800 -0.093 0.000 0.922 94 D HN 0.576 nan 8.370 nan 0.000 0.518 95 G N 0.653 109.452 108.800 -0.002 0.000 2.157 95 G HA2 -0.263 3.699 3.960 0.003 0.000 0.248 95 G HA3 -0.263 3.699 3.960 0.003 0.000 0.248 95 G C 0.071 174.965 174.900 -0.011 0.000 0.979 95 G CA 0.403 45.500 45.100 -0.004 0.000 0.650 95 G HN 0.739 nan 8.290 nan 0.000 0.529 96 K N -0.936 119.457 120.400 -0.011 0.000 2.522 96 K HA 0.803 5.125 4.320 0.003 0.000 0.275 96 K C -1.041 175.641 176.600 0.136 0.000 1.006 96 K CA -1.392 54.918 56.287 0.039 0.000 0.890 96 K CB 1.683 34.167 32.500 -0.027 0.000 1.475 96 K HN -0.023 nan 8.250 nan 0.000 0.441 97 I N 2.029 122.741 120.570 0.237 0.000 2.312 97 I HA 0.279 4.451 4.170 0.003 0.000 0.290 97 I C 0.687 177.081 176.117 0.462 0.000 1.008 97 I CA -0.039 61.446 61.300 0.309 0.000 1.226 97 I CB 0.513 38.709 38.000 0.326 0.000 1.371 97 I HN 0.887 nan 8.210 nan 0.000 0.468 98 G N 3.856 112.877 108.800 0.368 0.000 2.580 98 G HA2 0.441 4.403 3.960 0.003 0.000 0.278 98 G HA3 0.441 4.403 3.960 0.003 0.000 0.278 98 G C 0.905 175.684 174.900 -0.202 0.000 1.212 98 G CA 0.114 45.327 45.100 0.187 0.000 0.939 98 G HN 0.684 nan 8.290 nan 0.000 0.513 99 A N -0.385 121.970 122.820 -0.775 0.000 1.908 99 A HA -0.073 4.248 4.320 0.003 0.000 0.218 99 A C 1.878 179.217 177.584 -0.408 0.000 1.181 99 A CA 2.065 53.403 52.037 -1.164 0.000 0.627 99 A CB -0.371 18.017 19.000 -1.020 0.000 0.818 99 A HN 0.600 nan 8.150 nan 0.000 0.445 100 D N -0.760 119.504 120.400 -0.228 0.000 2.277 100 D HA -0.070 4.572 4.640 0.003 0.000 0.208 100 D C 1.764 178.038 176.300 -0.043 0.000 0.962 100 D CA 0.941 54.876 54.000 -0.108 0.000 0.865 100 D CB -0.165 40.584 40.800 -0.084 0.000 0.939 100 D HN 0.644 nan 8.370 nan 0.000 0.510 101 E N 0.165 120.361 120.200 -0.007 0.000 2.072 101 E HA -0.145 4.207 4.350 0.003 0.000 0.191 101 E C 1.810 178.463 176.600 0.088 0.000 0.985 101 E CA 0.460 56.886 56.400 0.044 0.000 0.801 101 E CB -0.110 29.640 29.700 0.083 0.000 0.750 101 E HN 0.192 nan 8.360 nan 0.000 0.452 102 F N 1.505 121.450 119.950 -0.008 0.000 2.102 102 F HA -0.155 4.372 4.527 0.001 0.000 0.298 102 F C 2.221 178.011 175.800 -0.016 0.000 1.105 102 F CA 1.406 59.445 58.000 0.065 0.000 1.239 102 F CB -0.302 38.819 39.000 0.203 0.000 0.991 102 F HN -0.058 nan 8.300 nan 0.000 0.474 103 A N -0.113 122.712 122.820 0.007 0.000 1.933 103 A HA -0.243 4.078 4.320 0.003 0.000 0.218 103 A C 2.257 179.757 177.584 -0.141 0.000 1.175 103 A CA 1.907 53.885 52.037 -0.099 0.000 0.628 103 A CB -0.813 18.162 19.000 -0.042 0.000 0.814 103 A HN 0.466 nan 8.150 nan 0.000 0.444 104 K N -0.845 119.505 120.400 -0.084 0.000 2.057 104 K HA -0.077 4.244 4.320 0.003 0.000 0.207 104 K C 2.079 178.655 176.600 -0.040 0.000 1.049 104 K CA 1.665 57.922 56.287 -0.051 0.000 0.931 104 K CB -0.253 32.234 32.500 -0.021 0.000 0.714 104 K HN 0.508 nan 8.250 nan 0.000 0.440 105 M N 0.044 119.604 119.600 -0.068 0.000 2.108 105 M HA -0.187 4.295 4.480 0.003 0.000 0.261 105 M C 2.061 178.406 176.300 0.076 0.000 1.066 105 M CA 1.359 56.681 55.300 0.038 0.000 1.107 105 M CB -0.144 32.433 32.600 -0.040 0.000 1.356 105 M HN -0.009 nan 8.290 nan 0.000 0.406 106 V N 0.332 120.035 119.914 -0.352 0.000 2.407 106 V HA -0.241 3.881 4.120 0.003 0.000 0.248 106 V C 2.617 178.606 176.094 -0.176 0.000 1.055 106 V CA 1.942 63.946 62.300 -0.493 0.000 1.049 106 V CB -1.240 30.138 31.823 -0.741 0.000 0.662 106 V HN 0.525 nan 8.190 nan 0.000 0.455 107 A N 0.634 123.384 122.820 -0.116 0.000 1.930 107 A HA -0.248 4.074 4.320 0.003 0.000 0.217 107 A C 2.210 179.795 177.584 0.002 0.000 1.175 107 A CA 1.747 53.750 52.037 -0.057 0.000 0.627 107 A CB -0.421 18.554 19.000 -0.043 0.000 0.815 107 A HN 0.756 nan 8.150 nan 0.000 0.443 108 Q N -0.641 119.195 119.800 0.060 0.000 2.425 108 Q HA 0.444 4.786 4.340 0.003 0.000 0.204 108 Q C 0.983 177.054 176.000 0.119 0.000 0.933 108 Q CA 0.366 56.228 55.803 0.100 0.000 0.939 108 Q CB -0.398 28.424 28.738 0.140 0.000 1.044 108 Q HN 0.496 nan 8.270 nan 0.000 0.513 109 A N 0.000 122.900 122.820 0.133 0.000 2.254 109 A HA 0.000 4.322 4.320 0.003 0.000 0.244 109 A CA 0.000 52.107 52.037 0.116 0.000 0.836 109 A CB 0.000 19.114 19.000 0.191 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486