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 1u9p_1_A DATA FIRST_RESID 7 DATA SEQUENCE MPQFNLRWPG GGPQFNLRWP REVLDLVRKV AEENGRSVNS EIYQRVMESF DATA SEQUENCE KKEGRIGXXX XXGGGREVLD LVRKVAEENG RSVNSEIYQR VMESFKKEGR DATA SEQUENCE I 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.342 176.300 0.070 0.000 1.140 7 M CA 0.000 55.339 55.300 0.065 0.000 0.988 7 M CB 0.000 32.647 32.600 0.079 0.000 1.302 8 P HA 0.193 nan 4.420 nan 0.000 0.271 8 P C -1.700 175.649 177.300 0.082 0.000 1.244 8 P CA -0.006 63.146 63.100 0.087 0.000 0.793 8 P CB 0.484 32.248 31.700 0.107 0.000 0.984 9 Q N -0.067 119.776 119.800 0.072 0.000 2.372 9 Q HA 0.640 4.972 4.340 -0.014 0.000 0.273 9 Q C -1.468 174.586 176.000 0.090 0.000 1.078 9 Q CA -0.547 55.280 55.803 0.041 0.000 0.806 9 Q CB 2.480 31.222 28.738 0.007 0.000 1.332 9 Q HN 0.403 nan 8.270 nan 0.000 0.435 10 F N 1.927 121.794 119.950 -0.138 0.000 2.562 10 F HA 0.316 4.836 4.527 -0.011 0.000 0.319 10 F C -0.938 174.787 175.800 -0.126 0.000 1.154 10 F CA -0.870 57.053 58.000 -0.127 0.000 0.931 10 F CB 1.472 40.374 39.000 -0.165 0.000 1.198 10 F HN 0.552 nan 8.300 nan 0.000 0.444 11 N N 5.782 124.062 118.700 -0.700 0.000 2.508 11 N HA 0.195 4.927 4.740 -0.014 0.000 0.253 11 N C -1.032 174.184 175.510 -0.490 0.000 1.145 11 N CA -0.332 52.447 53.050 -0.451 0.000 0.973 11 N CB 0.300 38.574 38.487 -0.355 0.000 1.305 11 N HN 0.628 nan 8.380 nan 0.000 0.506 12 L N 3.367 124.532 121.223 -0.097 0.000 2.500 12 L HA 0.206 4.538 4.340 -0.014 0.000 0.272 12 L C 0.241 177.207 176.870 0.161 0.000 1.149 12 L CA 0.343 55.284 54.840 0.169 0.000 0.897 12 L CB 0.081 42.366 42.059 0.377 0.000 1.178 12 L HN 0.464 nan 8.230 nan 0.000 0.473 13 R N 6.306 126.867 120.500 0.102 0.000 2.204 13 R HA 0.104 4.436 4.340 -0.014 0.000 0.341 13 R C -0.746 175.646 176.300 0.154 0.000 1.035 13 R CA -0.572 55.578 56.100 0.082 0.000 0.887 13 R CB 0.390 30.687 30.300 -0.005 0.000 1.114 13 R HN 0.744 nan 8.270 nan 0.000 0.473 14 W N 7.798 129.127 121.300 0.049 0.000 2.264 14 W HA 0.064 4.716 4.660 -0.014 0.000 0.331 14 W C -2.005 174.471 176.519 -0.073 0.000 1.364 14 W CA -1.389 55.988 57.345 0.053 0.000 1.253 14 W CB 0.762 30.301 29.460 0.133 0.000 1.215 14 W HN 0.470 nan 8.180 nan 0.000 0.561 15 P HA -0.053 nan 4.420 nan 0.000 0.270 15 P C 0.216 177.448 177.300 -0.112 0.000 1.221 15 P CA 0.842 63.729 63.100 -0.355 0.000 0.788 15 P CB 0.285 31.546 31.700 -0.732 0.000 0.904 16 G N 0.438 109.187 108.800 -0.085 0.000 2.350 16 G HA2 -0.052 3.900 3.960 -0.014 0.000 0.298 16 G HA3 -0.052 3.900 3.960 -0.014 0.000 0.298 16 G C 0.792 175.708 174.900 0.027 0.000 1.037 16 G CA 0.631 45.721 45.100 -0.017 0.000 1.074 16 G HN 1.033 nan 8.290 nan 0.000 0.511 17 G N -1.553 107.257 108.800 0.016 0.000 2.356 17 G HA2 0.187 4.139 3.960 -0.014 0.000 0.296 17 G HA3 0.187 4.139 3.960 -0.014 0.000 0.296 17 G C 1.150 176.079 174.900 0.050 0.000 1.022 17 G CA 0.996 46.109 45.100 0.021 0.000 0.961 17 G HN 2.041 nan 8.290 nan 0.000 0.510 18 G N -0.149 108.722 108.800 0.118 0.000 2.522 18 G HA2 0.795 4.747 3.960 -0.014 0.000 0.304 18 G HA3 0.795 4.747 3.960 -0.014 0.000 0.304 18 G C -1.173 173.765 174.900 0.064 0.000 1.210 18 G CA -0.613 44.588 45.100 0.168 0.000 0.960 18 G HN 0.335 nan 8.290 nan 0.000 0.497 19 P HA 0.116 nan 4.420 nan 0.000 0.272 19 P C -0.950 176.142 177.300 -0.347 0.000 1.254 19 P CA 0.061 62.999 63.100 -0.271 0.000 0.795 19 P CB 0.782 32.220 31.700 -0.436 0.000 1.022 20 Q N -0.145 119.346 119.800 -0.515 0.000 2.353 20 Q HA 0.560 4.892 4.340 -0.014 0.000 0.268 20 Q C -1.121 174.501 176.000 -0.630 0.000 1.045 20 Q CA -0.389 55.178 55.803 -0.393 0.000 0.811 20 Q CB 1.692 30.309 28.738 -0.202 0.000 1.305 20 Q HN 0.355 nan 8.270 nan 0.000 0.447 21 F N 0.949 120.922 119.950 0.039 0.000 2.507 21 F HA 0.313 4.832 4.527 -0.013 0.000 0.325 21 F C 0.326 176.108 175.800 -0.030 0.000 1.116 21 F CA -1.039 56.975 58.000 0.023 0.000 0.930 21 F CB 1.346 40.395 39.000 0.082 0.000 1.146 21 F HN 0.392 nan 8.300 nan 0.000 0.447 22 N N 4.356 123.125 118.700 0.116 0.000 2.415 22 N HA 0.288 5.020 4.740 -0.014 0.000 0.246 22 N C -1.168 174.343 175.510 0.001 0.000 1.078 22 N CA -0.128 52.930 53.050 0.014 0.000 0.942 22 N CB 0.497 38.984 38.487 -0.000 0.000 1.140 22 N HN 0.585 nan 8.380 nan 0.000 0.501 23 L N 4.369 125.517 121.223 -0.125 0.000 2.255 23 L HA 0.416 4.748 4.340 -0.014 0.000 0.289 23 L C 0.667 177.376 176.870 -0.268 0.000 1.046 23 L CA -0.787 53.838 54.840 -0.357 0.000 0.816 23 L CB 0.790 42.219 42.059 -1.050 0.000 1.197 23 L HN 0.097 nan 8.230 nan 0.000 0.427 24 R N 3.203 123.680 120.500 -0.040 0.000 3.171 24 R HA 0.244 4.576 4.340 -0.014 0.000 0.241 24 R C -1.023 175.427 176.300 0.249 0.000 1.421 24 R CA -0.259 55.884 56.100 0.071 0.000 1.444 24 R CB -0.166 30.176 30.300 0.070 0.000 1.247 24 R HN 0.445 nan 8.270 nan 0.000 0.636 25 W N 1.724 123.039 121.300 0.025 0.000 2.576 25 W HA 0.454 5.106 4.660 -0.012 0.000 0.360 25 W C -2.047 174.499 176.519 0.045 0.000 1.109 25 W CA -3.070 54.274 57.345 -0.002 0.000 1.237 25 W CB -0.328 29.239 29.460 0.179 0.000 1.369 25 W HN 0.163 nan 8.180 nan 0.000 0.609 26 P HA 0.115 nan 4.420 nan 0.000 0.269 26 P C 0.986 178.413 177.300 0.211 0.000 1.209 26 P CA 0.238 63.453 63.100 0.191 0.000 0.776 26 P CB 0.810 32.606 31.700 0.160 0.000 0.876 27 R N 1.995 122.580 120.500 0.142 0.000 2.091 27 R HA -0.166 4.166 4.340 -0.014 0.000 0.238 27 R C 1.992 178.358 176.300 0.109 0.000 1.136 27 R CA 1.460 57.632 56.100 0.120 0.000 0.959 27 R CB -0.392 29.956 30.300 0.081 0.000 0.856 27 R HN 0.617 nan 8.270 nan 0.000 0.437 28 E N 0.680 120.934 120.200 0.090 0.000 2.153 28 E HA -0.137 4.205 4.350 -0.014 0.000 0.194 28 E C 1.972 178.612 176.600 0.067 0.000 0.988 28 E CA 1.189 57.623 56.400 0.056 0.000 0.811 28 E CB -0.416 29.305 29.700 0.034 0.000 0.746 28 E HN 0.203 nan 8.360 nan 0.000 0.466 29 V N 1.305 121.310 119.914 0.151 0.000 2.323 29 V HA -0.191 3.921 4.120 -0.014 0.000 0.244 29 V C 2.473 178.734 176.094 0.279 0.000 1.041 29 V CA 1.334 63.765 62.300 0.218 0.000 1.025 29 V CB -0.567 31.444 31.823 0.314 0.000 0.656 29 V HN 0.128 nan 8.190 nan 0.000 0.451 30 L N 0.344 121.748 121.223 0.301 0.000 2.083 30 L HA -0.152 4.179 4.340 -0.014 0.000 0.209 30 L C 2.028 178.961 176.870 0.105 0.000 1.083 30 L CA 1.929 56.910 54.840 0.235 0.000 0.752 30 L CB -0.823 41.349 42.059 0.190 0.000 0.899 30 L HN 0.294 nan 8.230 nan 0.000 0.433 31 D N -0.974 119.471 120.400 0.075 0.000 2.144 31 D HA -0.182 4.449 4.640 -0.014 0.000 0.199 31 D C 2.119 178.411 176.300 -0.013 0.000 0.984 31 D CA 1.125 55.138 54.000 0.022 0.000 0.834 31 D CB -0.137 40.671 40.800 0.014 0.000 0.955 31 D HN 0.255 nan 8.370 nan 0.000 0.465 32 L N 0.499 121.691 121.223 -0.051 0.000 2.046 32 L HA -0.118 4.213 4.340 -0.014 0.000 0.208 32 L C 2.162 178.994 176.870 -0.063 0.000 1.077 32 L CA 1.238 55.965 54.840 -0.189 0.000 0.747 32 L CB -0.492 41.261 42.059 -0.509 0.000 0.896 32 L HN -0.121 nan 8.230 nan 0.000 0.432 33 V N -0.003 119.998 119.914 0.144 0.000 2.392 33 V HA -0.307 3.805 4.120 -0.014 0.000 0.249 33 V C 2.712 178.854 176.094 0.080 0.000 1.059 33 V CA 2.122 64.574 62.300 0.254 0.000 1.051 33 V CB -0.725 31.237 31.823 0.232 0.000 0.658 33 V HN 0.472 nan 8.190 nan 0.000 0.455 34 R N 0.033 120.542 120.500 0.015 0.000 2.075 34 R HA -0.161 4.171 4.340 -0.014 0.000 0.232 34 R C 2.440 178.741 176.300 0.001 0.000 1.126 34 R CA 1.605 57.698 56.100 -0.012 0.000 0.963 34 R CB -0.365 29.923 30.300 -0.019 0.000 0.858 34 R HN 0.455 nan 8.270 nan 0.000 0.435 35 K N 0.836 121.231 120.400 -0.007 0.000 2.026 35 K HA -0.124 4.187 4.320 -0.014 0.000 0.208 35 K C 1.950 178.549 176.600 -0.002 0.000 1.048 35 K CA 1.382 57.660 56.287 -0.015 0.000 0.929 35 K CB 0.032 32.508 32.500 -0.041 0.000 0.713 35 K HN -0.016 nan 8.250 nan 0.000 0.439 36 V N 1.208 121.130 119.914 0.013 0.000 2.358 36 V HA -0.222 3.890 4.120 -0.014 0.000 0.246 36 V C 2.405 178.525 176.094 0.042 0.000 1.047 36 V CA 1.874 64.199 62.300 0.040 0.000 1.035 36 V CB -0.604 31.283 31.823 0.108 0.000 0.658 36 V HN 0.504 nan 8.190 nan 0.000 0.452 37 A N -0.339 122.506 122.820 0.043 0.000 1.883 37 A HA -0.305 4.007 4.320 -0.014 0.000 0.217 37 A C 2.279 179.876 177.584 0.022 0.000 1.186 37 A CA 2.180 54.236 52.037 0.032 0.000 0.624 37 A CB -0.553 18.460 19.000 0.022 0.000 0.822 37 A HN 0.623 nan 8.150 nan 0.000 0.444 38 E N -0.253 119.957 120.200 0.016 0.000 2.058 38 E HA -0.267 4.075 4.350 -0.014 0.000 0.194 38 E C 2.091 178.698 176.600 0.012 0.000 0.997 38 E CA 1.391 57.798 56.400 0.013 0.000 0.801 38 E CB -0.219 29.487 29.700 0.008 0.000 0.746 38 E HN 0.772 nan 8.360 nan 0.000 0.450 39 E N 0.163 120.369 120.200 0.011 0.000 2.118 39 E HA -0.237 4.105 4.350 -0.014 0.000 0.195 39 E C 1.271 177.878 176.600 0.012 0.000 0.992 39 E CA 1.408 57.814 56.400 0.009 0.000 0.804 39 E CB -0.108 29.596 29.700 0.007 0.000 0.741 39 E HN 0.222 nan 8.360 nan 0.000 0.458 40 N N -0.006 118.704 118.700 0.016 0.000 2.398 40 N HA 0.044 4.776 4.740 -0.014 0.000 0.188 40 N C 0.779 176.299 175.510 0.016 0.000 1.122 40 N CA 0.992 54.052 53.050 0.017 0.000 0.866 40 N CB 0.667 39.167 38.487 0.022 0.000 0.970 40 N HN 0.377 nan 8.380 nan 0.000 0.462 41 G N 0.968 109.778 108.800 0.016 0.000 2.198 41 G HA2 -0.307 3.645 3.960 -0.014 0.000 0.257 41 G HA3 -0.307 3.645 3.960 -0.014 0.000 0.257 41 G C -0.004 174.907 174.900 0.018 0.000 1.042 41 G CA 0.007 45.116 45.100 0.015 0.000 0.791 41 G HN 0.327 nan 8.290 nan 0.000 0.502 42 R N -0.496 120.017 120.500 0.022 0.000 2.919 42 R HA 0.720 5.051 4.340 -0.014 0.000 0.260 42 R C 0.546 176.864 176.300 0.030 0.000 1.067 42 R CA -0.162 55.954 56.100 0.026 0.000 1.003 42 R CB 1.384 31.702 30.300 0.030 0.000 1.192 42 R HN 0.452 nan 8.270 nan 0.000 0.488 43 S N -0.579 115.143 115.700 0.036 0.000 2.632 43 S HA 0.116 4.578 4.470 -0.014 0.000 0.271 43 S C 1.276 175.904 174.600 0.047 0.000 1.260 43 S CA -0.888 57.342 58.200 0.049 0.000 1.010 43 S CB 1.370 64.607 63.200 0.061 0.000 0.965 43 S HN 0.334 nan 8.310 nan 0.000 0.534 44 V N 1.854 121.791 119.914 0.039 0.000 2.407 44 V HA -0.165 3.946 4.120 -0.014 0.000 0.248 44 V C 2.588 178.694 176.094 0.019 0.000 1.055 44 V CA 2.282 64.553 62.300 -0.047 0.000 1.049 44 V CB -1.434 30.234 31.823 -0.259 0.000 0.662 44 V HN 0.903 nan 8.190 nan 0.000 0.455 45 N N -0.107 118.693 118.700 0.167 0.000 2.084 45 N HA -0.169 4.562 4.740 -0.014 0.000 0.190 45 N C 2.144 177.725 175.510 0.118 0.000 1.030 45 N CA 1.740 54.924 53.050 0.224 0.000 0.849 45 N CB -0.291 38.315 38.487 0.197 0.000 1.012 45 N HN 0.364 nan 8.380 nan 0.000 0.423 46 S N -0.142 115.607 115.700 0.080 0.000 2.368 46 S HA -0.134 4.327 4.470 -0.014 0.000 0.224 46 S C 1.805 176.457 174.600 0.086 0.000 1.029 46 S CA 1.269 59.515 58.200 0.076 0.000 0.988 46 S CB -0.406 62.825 63.200 0.051 0.000 0.838 46 S HN 0.363 nan 8.310 nan 0.000 0.462 47 E N 1.144 121.378 120.200 0.057 0.000 2.077 47 E HA -0.065 4.277 4.350 -0.014 0.000 0.193 47 E C 1.811 178.427 176.600 0.025 0.000 0.989 47 E CA 1.519 57.942 56.400 0.037 0.000 0.800 47 E CB -0.457 29.265 29.700 0.037 0.000 0.746 47 E HN 0.671 nan 8.360 nan 0.000 0.452 48 I N -0.255 120.347 120.570 0.053 0.000 2.202 48 I HA -0.249 3.912 4.170 -0.014 0.000 0.242 48 I C 2.132 178.272 176.117 0.038 0.000 1.091 48 I CA 1.265 62.608 61.300 0.072 0.000 1.368 48 I CB -0.405 37.688 38.000 0.155 0.000 1.058 48 I HN 0.219 nan 8.210 nan 0.000 0.410 49 Y N 1.949 122.193 120.300 -0.094 0.000 2.114 49 Y HA -0.301 4.242 4.550 -0.013 0.000 0.284 49 Y C 2.730 178.551 175.900 -0.132 0.000 1.143 49 Y CA 1.609 59.568 58.100 -0.234 0.000 1.135 49 Y CB -0.406 37.830 38.460 -0.374 0.000 0.980 49 Y HN 0.132 nan 8.280 nan 0.000 0.499 50 Q N 0.506 120.200 119.800 -0.177 0.000 2.112 50 Q HA -0.240 4.092 4.340 -0.014 0.000 0.206 50 Q C 2.350 178.220 176.000 -0.215 0.000 0.987 50 Q CA 2.128 57.808 55.803 -0.204 0.000 0.858 50 Q CB -0.426 28.287 28.738 -0.041 0.000 0.905 50 Q HN 0.580 nan 8.270 nan 0.000 0.420 51 R N -0.395 120.007 120.500 -0.163 0.000 2.090 51 R HA -0.043 4.289 4.340 -0.014 0.000 0.228 51 R C 2.414 178.608 176.300 -0.178 0.000 1.110 51 R CA 0.938 56.936 56.100 -0.170 0.000 0.973 51 R CB -0.122 30.058 30.300 -0.200 0.000 0.869 51 R HN 0.050 nan 8.270 nan 0.000 0.440 52 V N 1.266 121.088 119.914 -0.152 0.000 2.379 52 V HA -0.235 3.877 4.120 -0.014 0.000 0.245 52 V C 2.401 178.483 176.094 -0.020 0.000 1.044 52 V CA 1.375 63.640 62.300 -0.058 0.000 1.036 52 V CB -0.368 31.533 31.823 0.129 0.000 0.664 52 V HN 0.358 nan 8.190 nan 0.000 0.453 53 M N 0.392 119.856 119.600 -0.227 0.000 2.065 53 M HA -0.207 4.265 4.480 -0.014 0.000 0.259 53 M C 2.163 178.425 176.300 -0.064 0.000 1.069 53 M CA 2.033 57.209 55.300 -0.206 0.000 1.110 53 M CB -0.680 31.569 32.600 -0.587 0.000 1.328 53 M HN 0.446 nan 8.290 nan 0.000 0.405 54 E N 0.077 120.206 120.200 -0.119 0.000 2.153 54 E HA -0.159 4.182 4.350 -0.014 0.000 0.194 54 E C 1.928 178.479 176.600 -0.081 0.000 0.988 54 E CA 1.673 58.024 56.400 -0.080 0.000 0.811 54 E CB -0.187 29.457 29.700 -0.093 0.000 0.746 54 E HN 0.707 nan 8.360 nan 0.000 0.466 55 S N 0.270 115.889 115.700 -0.136 0.000 2.402 55 S HA -0.116 4.346 4.470 -0.014 0.000 0.229 55 S C 1.770 176.228 174.600 -0.237 0.000 1.021 55 S CA 0.615 58.678 58.200 -0.227 0.000 0.974 55 S CB -0.322 62.665 63.200 -0.355 0.000 0.800 55 S HN 0.129 nan 8.310 nan 0.000 0.484 56 F N 1.890 121.809 119.950 -0.052 0.000 2.335 56 F HA 0.357 4.877 4.527 -0.012 0.000 0.296 56 F C 2.464 178.248 175.800 -0.026 0.000 1.091 56 F CA 0.703 58.687 58.000 -0.028 0.000 1.399 56 F CB -0.270 38.725 39.000 -0.007 0.000 1.067 56 F HN 0.180 nan 8.300 nan 0.000 0.520 57 K N 0.782 121.264 120.400 0.137 0.000 2.148 57 K HA -0.194 4.118 4.320 -0.014 0.000 0.204 57 K C 2.201 178.822 176.600 0.034 0.000 1.050 57 K CA 1.157 57.486 56.287 0.070 0.000 0.942 57 K CB -0.029 32.490 32.500 0.032 0.000 0.724 57 K HN 0.112 nan 8.250 nan 0.000 0.446 58 K N 0.806 121.208 120.400 0.003 0.000 2.103 58 K HA -0.105 4.206 4.320 -0.014 0.000 0.204 58 K C 0.868 177.462 176.600 -0.011 0.000 1.052 58 K CA 1.314 57.588 56.287 -0.021 0.000 0.945 58 K CB 0.194 32.659 32.500 -0.058 0.000 0.722 58 K HN 0.186 nan 8.250 nan 0.000 0.443 59 E N -0.428 119.773 120.200 0.001 0.000 2.476 59 E HA 0.043 4.385 4.350 -0.014 0.000 0.191 59 E C 0.389 177.024 176.600 0.059 0.000 1.064 59 E CA 0.292 56.704 56.400 0.020 0.000 0.866 59 E CB 0.325 30.036 29.700 0.018 0.000 0.952 59 E HN 0.576 nan 8.360 nan 0.000 0.492 60 G N 2.256 111.091 108.800 0.059 0.000 2.198 60 G HA2 -0.361 3.591 3.960 -0.014 0.000 0.260 60 G HA3 -0.361 3.591 3.960 -0.014 0.000 0.260 60 G C 0.741 175.684 174.900 0.072 0.000 1.025 60 G CA 0.441 45.574 45.100 0.055 0.000 0.769 60 G HN 0.305 nan 8.290 nan 0.000 0.507 61 R N -0.963 119.609 120.500 0.119 0.000 2.334 61 R HA 0.373 4.705 4.340 -0.014 0.000 0.216 61 R C 1.706 178.037 176.300 0.051 0.000 0.905 61 R CA 0.030 56.190 56.100 0.098 0.000 1.064 61 R CB 0.162 30.567 30.300 0.174 0.000 1.046 61 R HN 0.434 nan 8.270 nan 0.000 0.508 62 I N -0.700 119.910 120.570 0.067 0.000 5.420 62 I HA 0.278 4.440 4.170 -0.014 0.000 0.236 62 I C 1.325 177.464 176.117 0.036 0.000 0.905 62 I CA 0.896 62.225 61.300 0.047 0.000 2.003 62 I CB -1.299 36.740 38.000 0.064 0.000 1.473 62 I HN 0.256 nan 8.210 nan 0.000 0.475 70 G N -0.557 108.296 108.800 0.088 0.000 4.000 70 G HA2 0.565 4.517 3.960 -0.014 0.000 0.260 70 G HA3 0.565 4.517 3.960 -0.014 0.000 0.260 70 G C 0.957 175.875 174.900 0.031 0.000 1.047 70 G CA 1.287 46.416 45.100 0.048 0.000 0.860 70 G HN 2.143 nan 8.290 nan 0.000 0.464 71 G N 0.544 109.434 108.800 0.150 0.000 2.699 71 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.198 71 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.198 71 G C 1.222 176.447 174.900 0.542 0.000 1.033 71 G CA 0.695 45.946 45.100 0.251 0.000 0.728 71 G HN 0.434 nan 8.290 nan 0.000 0.484 72 R N 1.395 122.073 120.500 0.297 0.000 2.091 72 R HA 0.019 4.351 4.340 -0.014 0.000 0.238 72 R C 2.201 178.595 176.300 0.157 0.000 1.136 72 R CA 2.581 58.801 56.100 0.199 0.000 0.959 72 R CB -0.573 29.789 30.300 0.104 0.000 0.856 72 R HN 0.623 nan 8.270 nan 0.000 0.437 73 E N -0.646 119.643 120.200 0.148 0.000 2.038 73 E HA -0.182 4.160 4.350 -0.014 0.000 0.195 73 E C 1.706 178.338 176.600 0.052 0.000 1.000 73 E CA 1.889 58.335 56.400 0.077 0.000 0.803 73 E CB -0.015 29.728 29.700 0.071 0.000 0.750 73 E HN 0.234 nan 8.360 nan 0.000 0.448 74 V N 1.225 121.257 119.914 0.198 0.000 2.427 74 V HA -0.230 3.882 4.120 -0.014 0.000 0.248 74 V C 2.424 178.611 176.094 0.155 0.000 1.051 74 V CA 1.454 63.863 62.300 0.182 0.000 1.048 74 V CB -0.502 31.602 31.823 0.469 0.000 0.666 74 V HN 0.346 nan 8.190 nan 0.000 0.456 75 L N 0.579 121.926 121.223 0.206 0.000 1.994 75 L HA -0.184 4.147 4.340 -0.014 0.000 0.208 75 L C 2.098 178.825 176.870 -0.239 0.000 1.071 75 L CA 2.192 56.833 54.840 -0.331 0.000 0.745 75 L CB -0.885 40.849 42.059 -0.541 0.000 0.892 75 L HN 0.274 nan 8.230 nan 0.000 0.431 76 D N -0.593 119.723 120.400 -0.140 0.000 2.149 76 D HA -0.175 4.457 4.640 -0.014 0.000 0.198 76 D C 2.204 178.407 176.300 -0.160 0.000 0.990 76 D CA 1.277 55.203 54.000 -0.124 0.000 0.839 76 D CB -0.184 40.568 40.800 -0.079 0.000 0.948 76 D HN 0.239 nan 8.370 nan 0.000 0.460 77 L N 0.528 121.593 121.223 -0.263 0.000 2.017 77 L HA -0.133 4.199 4.340 -0.014 0.000 0.208 77 L C 2.696 179.396 176.870 -0.283 0.000 1.073 77 L CA 1.040 55.629 54.840 -0.418 0.000 0.745 77 L CB -1.234 40.238 42.059 -0.978 0.000 0.894 77 L HN 0.058 nan 8.230 nan 0.000 0.432 78 V N -2.283 117.500 119.914 -0.218 0.000 2.332 78 V HA -0.284 3.828 4.120 -0.014 0.000 0.248 78 V C 2.568 178.660 176.094 -0.003 0.000 1.055 78 V CA 1.566 63.908 62.300 0.070 0.000 1.038 78 V CB -0.842 31.007 31.823 0.045 0.000 0.651 78 V HN 0.383 nan 8.190 nan 0.000 0.450 79 R N 0.602 121.055 120.500 -0.080 0.000 2.073 79 R HA -0.138 4.193 4.340 -0.014 0.000 0.234 79 R C 2.584 178.874 176.300 -0.016 0.000 1.134 79 R CA 2.040 58.110 56.100 -0.051 0.000 0.952 79 R CB -0.478 29.787 30.300 -0.058 0.000 0.850 79 R HN 0.629 nan 8.270 nan 0.000 0.433 80 K N 0.796 121.184 120.400 -0.020 0.000 2.002 80 K HA -0.120 4.191 4.320 -0.014 0.000 0.209 80 K C 1.982 178.600 176.600 0.029 0.000 1.048 80 K CA 1.460 57.746 56.287 -0.001 0.000 0.930 80 K CB -0.009 32.483 32.500 -0.013 0.000 0.714 80 K HN -0.016 nan 8.250 nan 0.000 0.438 81 V N 1.411 121.364 119.914 0.065 0.000 2.407 81 V HA -0.242 3.870 4.120 -0.014 0.000 0.248 81 V C 2.432 178.565 176.094 0.065 0.000 1.055 81 V CA 1.908 64.265 62.300 0.096 0.000 1.049 81 V CB -0.662 31.282 31.823 0.202 0.000 0.662 81 V HN 0.507 nan 8.190 nan 0.000 0.455 82 A N -0.212 122.642 122.820 0.057 0.000 1.902 82 A HA -0.286 4.026 4.320 -0.014 0.000 0.217 82 A C 2.296 179.896 177.584 0.027 0.000 1.181 82 A CA 2.025 54.084 52.037 0.037 0.000 0.623 82 A CB -0.519 18.494 19.000 0.022 0.000 0.818 82 A HN 0.634 nan 8.150 nan 0.000 0.443 83 E N -0.107 120.107 120.200 0.023 0.000 2.077 83 E HA -0.245 4.097 4.350 -0.014 0.000 0.193 83 E C 1.867 178.478 176.600 0.018 0.000 0.989 83 E CA 1.477 57.888 56.400 0.018 0.000 0.800 83 E CB -0.165 29.543 29.700 0.013 0.000 0.746 83 E HN 0.743 nan 8.360 nan 0.000 0.452 84 E N 0.046 120.259 120.200 0.022 0.000 2.077 84 E HA -0.160 4.182 4.350 -0.014 0.000 0.193 84 E C 1.692 178.303 176.600 0.018 0.000 0.989 84 E CA 1.144 57.556 56.400 0.020 0.000 0.800 84 E CB 0.016 29.731 29.700 0.025 0.000 0.746 84 E HN 0.265 nan 8.360 nan 0.000 0.452 85 N N -0.444 118.268 118.700 0.020 0.000 2.467 85 N HA 0.000 4.732 4.740 -0.014 0.000 0.184 85 N C 0.777 176.296 175.510 0.015 0.000 1.106 85 N CA 0.985 54.045 53.050 0.016 0.000 0.892 85 N CB 0.841 39.337 38.487 0.016 0.000 0.969 85 N HN 0.258 nan 8.380 nan 0.000 0.454 86 G N 0.911 109.721 108.800 0.017 0.000 2.176 86 G HA2 -0.303 3.649 3.960 -0.014 0.000 0.252 86 G HA3 -0.303 3.649 3.960 -0.014 0.000 0.252 86 G C 0.024 174.936 174.900 0.020 0.000 1.024 86 G CA -0.027 45.083 45.100 0.016 0.000 0.755 86 G HN 0.318 nan 8.290 nan 0.000 0.507 87 R N -0.382 120.132 120.500 0.024 0.000 2.902 87 R HA 0.719 5.051 4.340 -0.014 0.000 0.258 87 R C 0.632 176.951 176.300 0.032 0.000 1.071 87 R CA -0.113 56.005 56.100 0.029 0.000 1.024 87 R CB 1.335 31.655 30.300 0.033 0.000 1.184 87 R HN 0.444 nan 8.270 nan 0.000 0.492 88 S N -0.627 115.097 115.700 0.041 0.000 2.652 88 S HA 0.119 4.581 4.470 -0.014 0.000 0.270 88 S C 1.277 175.897 174.600 0.032 0.000 1.243 88 S CA -0.902 57.325 58.200 0.044 0.000 0.999 88 S CB 1.379 64.616 63.200 0.062 0.000 0.973 88 S HN 0.325 nan 8.310 nan 0.000 0.544 89 V N 2.183 122.097 119.914 0.001 0.000 2.407 89 V HA -0.208 3.904 4.120 -0.014 0.000 0.248 89 V C 2.110 178.152 176.094 -0.086 0.000 1.055 89 V CA 2.296 64.539 62.300 -0.096 0.000 1.049 89 V CB -1.510 30.158 31.823 -0.259 0.000 0.662 89 V HN 0.822 nan 8.190 nan 0.000 0.455 90 N N 0.115 118.817 118.700 0.004 0.000 2.120 90 N HA -0.170 4.562 4.740 -0.014 0.000 0.188 90 N C 2.028 177.702 175.510 0.273 0.000 1.024 90 N CA 1.675 54.811 53.050 0.143 0.000 0.852 90 N CB -0.547 38.053 38.487 0.188 0.000 1.003 90 N HN 0.429 nan 8.380 nan 0.000 0.424 91 S N 0.202 116.008 115.700 0.178 0.000 2.383 91 S HA -0.108 4.354 4.470 -0.014 0.000 0.227 91 S C 1.845 176.535 174.600 0.150 0.000 1.026 91 S CA 0.915 59.215 58.200 0.167 0.000 0.981 91 S CB -0.189 63.066 63.200 0.091 0.000 0.818 91 S HN 0.266 nan 8.310 nan 0.000 0.472 92 E N 1.290 121.548 120.200 0.097 0.000 2.072 92 E HA -0.023 4.319 4.350 -0.014 0.000 0.191 92 E C 1.804 178.440 176.600 0.061 0.000 0.985 92 E CA 1.428 57.863 56.400 0.058 0.000 0.801 92 E CB -0.504 29.225 29.700 0.048 0.000 0.750 92 E HN 0.658 nan 8.360 nan 0.000 0.452 93 I N -0.095 120.556 120.570 0.135 0.000 2.226 93 I HA -0.272 3.890 4.170 -0.014 0.000 0.245 93 I C 2.098 178.297 176.117 0.137 0.000 1.100 93 I CA 1.337 62.758 61.300 0.202 0.000 1.374 93 I CB -0.330 37.877 38.000 0.345 0.000 1.057 93 I HN 0.237 nan 8.210 nan 0.000 0.413 94 Y N 1.568 121.870 120.300 0.003 0.000 2.145 94 Y HA -0.299 4.243 4.550 -0.013 0.000 0.286 94 Y C 2.735 178.367 175.900 -0.445 0.000 1.145 94 Y CA 1.545 59.297 58.100 -0.580 0.000 1.148 94 Y CB -0.086 37.984 38.460 -0.650 0.000 0.981 94 Y HN 0.125 nan 8.280 nan 0.000 0.507 95 Q N 0.516 120.185 119.800 -0.218 0.000 2.135 95 Q HA -0.210 4.122 4.340 -0.014 0.000 0.204 95 Q C 2.302 178.101 176.000 -0.335 0.000 0.981 95 Q CA 1.894 57.540 55.803 -0.261 0.000 0.856 95 Q CB -0.379 28.303 28.738 -0.093 0.000 0.902 95 Q HN 0.570 nan 8.270 nan 0.000 0.425 96 R N -0.385 119.944 120.500 -0.285 0.000 2.073 96 R HA -0.044 4.288 4.340 -0.014 0.000 0.229 96 R C 2.441 178.518 176.300 -0.372 0.000 1.120 96 R CA 0.954 56.874 56.100 -0.300 0.000 0.967 96 R CB -0.190 29.952 30.300 -0.264 0.000 0.862 96 R HN 0.033 nan 8.270 nan 0.000 0.436 97 V N 0.871 120.518 119.914 -0.445 0.000 2.358 97 V HA -0.251 3.861 4.120 -0.014 0.000 0.246 97 V C 2.338 177.975 176.094 -0.762 0.000 1.047 97 V CA 1.444 63.385 62.300 -0.599 0.000 1.035 97 V CB -0.304 31.191 31.823 -0.547 0.000 0.658 97 V HN 0.280 nan 8.190 nan 0.000 0.452 98 M N -0.561 118.611 119.600 -0.713 0.000 2.080 98 M HA -0.148 4.323 4.480 -0.014 0.000 0.260 98 M C 2.251 178.374 176.300 -0.294 0.000 1.068 98 M CA 1.643 56.639 55.300 -0.507 0.000 1.109 98 M CB -1.264 30.939 32.600 -0.662 0.000 1.342 98 M HN 0.357 nan 8.290 nan 0.000 0.405 99 E N 0.249 120.266 120.200 -0.304 0.000 2.110 99 E HA -0.130 4.212 4.350 -0.014 0.000 0.193 99 E C 2.071 178.566 176.600 -0.174 0.000 0.988 99 E CA 1.750 58.029 56.400 -0.201 0.000 0.804 99 E CB -0.464 29.116 29.700 -0.200 0.000 0.745 99 E HN 0.626 nan 8.360 nan 0.000 0.458 100 S N -0.050 115.495 115.700 -0.258 0.000 2.423 100 S HA -0.065 4.397 4.470 -0.014 0.000 0.231 100 S C 2.060 176.617 174.600 -0.072 0.000 1.014 100 S CA 0.564 58.638 58.200 -0.210 0.000 0.965 100 S CB -0.686 62.332 63.200 -0.303 0.000 0.785 100 S HN 0.235 nan 8.310 nan 0.000 0.495 101 F N 1.857 121.731 119.950 -0.127 0.000 2.163 101 F HA 0.066 4.587 4.527 -0.009 0.000 0.297 101 F C 2.711 178.456 175.800 -0.091 0.000 1.094 101 F CA 0.675 58.611 58.000 -0.105 0.000 1.290 101 F CB -0.079 38.847 39.000 -0.123 0.000 1.017 101 F HN 0.179 nan 8.300 nan 0.000 0.483 102 K N 0.494 120.951 120.400 0.094 0.000 2.032 102 K HA -0.203 4.109 4.320 -0.014 0.000 0.209 102 K C 1.856 178.461 176.600 0.008 0.000 1.048 102 K CA 1.442 57.742 56.287 0.021 0.000 0.927 102 K CB -0.203 32.284 32.500 -0.021 0.000 0.712 102 K HN -0.018 nan 8.250 nan 0.000 0.441 103 K N 1.378 121.774 120.400 -0.006 0.000 2.063 103 K HA -0.138 4.174 4.320 -0.014 0.000 0.208 103 K C 1.576 178.177 176.600 0.002 0.000 1.048 103 K CA 1.477 57.755 56.287 -0.014 0.000 0.928 103 K CB -0.031 32.448 32.500 -0.035 0.000 0.713 103 K HN 0.233 nan 8.250 nan 0.000 0.442 104 E N -0.879 119.339 120.200 0.030 0.000 2.502 104 E HA 0.072 4.414 4.350 -0.014 0.000 0.194 104 E C 0.471 177.082 176.600 0.018 0.000 1.062 104 E CA 0.361 56.781 56.400 0.033 0.000 0.867 104 E CB 0.187 29.931 29.700 0.073 0.000 0.888 104 E HN 0.437 nan 8.360 nan 0.000 0.510 105 G N 2.113 110.920 108.800 0.012 0.000 2.176 105 G HA2 -0.351 3.601 3.960 -0.014 0.000 0.252 105 G HA3 -0.351 3.601 3.960 -0.014 0.000 0.252 105 G C 0.748 175.632 174.900 -0.026 0.000 1.024 105 G CA 0.428 45.523 45.100 -0.008 0.000 0.755 105 G HN 0.277 nan 8.290 nan 0.000 0.507 106 R N -0.567 119.914 120.500 -0.031 0.000 2.280 106 R HA 0.426 4.758 4.340 -0.014 0.000 0.195 106 R C 1.498 177.711 176.300 -0.144 0.000 0.935 106 R CA 1.270 57.301 56.100 -0.116 0.000 1.033 106 R CB 0.158 30.333 30.300 -0.209 0.000 0.964 106 R HN 0.798 nan 8.270 nan 0.000 0.489 107 I N 0.000 120.526 120.570 -0.073 0.000 2.984 107 I HA 0.000 4.162 4.170 -0.014 0.000 0.288 107 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 107 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 107 I HN 0.000 nan 8.210 nan 0.000 0.494