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 3bqp_1_B DATA FIRST_RESID 1 DATA SEQUENCE DGGFcEVcKK LVGYLDRNLE KNSTKQEILA ALEKGcSFLP DPYQKQcDQF DATA SEQUENCE VAEYEPVLIE ILVEVMDPSF VcLKIGAcPS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.306 176.300 0.009 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 G N 0.045 108.867 108.800 0.036 0.000 2.184 2 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.264 2 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.264 2 G C 1.314 176.195 174.900 -0.030 0.000 0.975 2 G CA 0.580 45.688 45.100 0.013 0.000 0.642 2 G HN 0.988 nan 8.290 nan 0.000 0.536 3 G N -0.335 108.408 108.800 -0.095 0.000 2.448 3 G HA2 0.122 4.081 3.960 -0.003 0.000 0.219 3 G HA3 0.122 4.081 3.960 -0.003 0.000 0.219 3 G C 1.128 175.854 174.900 -0.290 0.000 1.127 3 G CA 1.323 46.281 45.100 -0.236 0.000 0.766 3 G HN 0.503 nan 8.290 nan 0.000 0.552 4 F N -0.425 119.511 119.950 -0.024 0.000 2.664 4 F HA 0.266 4.792 4.527 -0.003 0.000 0.303 4 F C 2.278 177.911 175.800 -0.279 0.000 1.092 4 F CA -1.181 56.735 58.000 -0.140 0.000 1.305 4 F CB -0.435 38.500 39.000 -0.108 0.000 1.054 4 F HN 0.186 nan 8.300 nan 0.000 0.565 5 c N 0.446 119.025 118.600 -0.035 0.000 2.413 5 c HA -0.162 4.406 4.570 -0.003 0.000 0.276 5 c C 2.843 176.862 174.090 -0.120 0.000 1.236 5 c CA 1.537 57.811 56.329 -0.091 0.000 1.735 5 c CB -0.512 41.971 42.510 -0.044 0.000 2.031 5 c HN 0.396 nan 8.230 nan 0.000 0.474 6 E N 0.012 120.178 120.200 -0.057 0.000 2.072 6 E HA -0.124 4.225 4.350 -0.003 0.000 0.191 6 E C 2.307 178.847 176.600 -0.100 0.000 0.985 6 E CA 1.172 57.549 56.400 -0.039 0.000 0.801 6 E CB -0.998 28.737 29.700 0.059 0.000 0.750 6 E HN 0.600 nan 8.360 nan 0.000 0.452 7 V N 0.921 120.792 119.914 -0.072 0.000 2.427 7 V HA -0.227 3.891 4.120 -0.003 0.000 0.248 7 V C 2.493 178.356 176.094 -0.384 0.000 1.051 7 V CA 1.835 64.045 62.300 -0.150 0.000 1.048 7 V CB -0.287 31.578 31.823 0.070 0.000 0.666 7 V HN 0.422 nan 8.190 nan 0.000 0.456 8 c N 0.431 118.635 118.600 -0.661 0.000 2.413 8 c HA -0.194 4.375 4.570 -0.003 0.000 0.276 8 c C 2.743 176.657 174.090 -0.293 0.000 1.236 8 c CA 1.901 57.756 56.329 -0.789 0.000 1.735 8 c CB -1.157 40.862 42.510 -0.819 0.000 2.031 8 c HN 0.619 nan 8.230 nan 0.000 0.474 9 K N 0.173 120.446 120.400 -0.211 0.000 2.148 9 K HA -0.106 4.212 4.320 -0.003 0.000 0.204 9 K C 2.242 178.785 176.600 -0.095 0.000 1.050 9 K CA 1.340 57.560 56.287 -0.112 0.000 0.942 9 K CB -0.149 32.300 32.500 -0.085 0.000 0.724 9 K HN 0.567 nan 8.250 nan 0.000 0.446 10 K N 0.958 121.268 120.400 -0.149 0.000 2.057 10 K HA -0.096 4.223 4.320 -0.003 0.000 0.206 10 K C 2.187 178.760 176.600 -0.046 0.000 1.050 10 K CA 0.877 57.079 56.287 -0.141 0.000 0.935 10 K CB -0.130 32.182 32.500 -0.314 0.000 0.715 10 K HN 0.106 nan 8.250 nan 0.000 0.439 11 L N 0.993 122.191 121.223 -0.041 0.000 2.005 11 L HA -0.181 4.157 4.340 -0.003 0.000 0.207 11 L C 2.148 179.092 176.870 0.122 0.000 1.072 11 L CA 1.136 56.021 54.840 0.075 0.000 0.744 11 L CB -0.144 41.991 42.059 0.128 0.000 0.895 11 L HN -0.063 nan 8.230 nan 0.000 0.433 12 V N 0.228 120.190 119.914 0.081 0.000 2.407 12 V HA -0.213 3.906 4.120 -0.003 0.000 0.248 12 V C 2.644 178.773 176.094 0.058 0.000 1.055 12 V CA 1.744 64.093 62.300 0.081 0.000 1.049 12 V CB -1.416 30.445 31.823 0.065 0.000 0.662 12 V HN 0.677 nan 8.190 nan 0.000 0.455 13 G N -1.323 107.500 108.800 0.039 0.000 2.440 13 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.218 13 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.218 13 G C 1.537 176.456 174.900 0.031 0.000 1.154 13 G CA 1.153 46.267 45.100 0.023 0.000 0.767 13 G HN 0.560 nan 8.290 nan 0.000 0.552 14 Y N 0.687 120.969 120.300 -0.030 0.000 2.181 14 Y HA -0.065 4.484 4.550 -0.001 0.000 0.288 14 Y C 2.527 178.398 175.900 -0.049 0.000 1.146 14 Y CA 1.305 59.380 58.100 -0.041 0.000 1.164 14 Y CB -0.229 38.223 38.460 -0.014 0.000 0.982 14 Y HN 0.107 nan 8.280 nan 0.000 0.515 15 L N 0.339 121.582 121.223 0.032 0.000 2.056 15 L HA -0.194 4.144 4.340 -0.003 0.000 0.207 15 L C 2.211 179.016 176.870 -0.108 0.000 1.078 15 L CA 2.136 56.949 54.840 -0.045 0.000 0.749 15 L CB -1.026 41.068 42.059 0.059 0.000 0.901 15 L HN 0.203 nan 8.230 nan 0.000 0.433 16 D N -0.447 119.914 120.400 -0.065 0.000 2.158 16 D HA -0.195 4.444 4.640 -0.003 0.000 0.197 16 D C 2.324 178.556 176.300 -0.112 0.000 0.995 16 D CA 1.310 55.273 54.000 -0.063 0.000 0.846 16 D CB 0.163 40.945 40.800 -0.030 0.000 0.941 16 D HN 0.222 nan 8.370 nan 0.000 0.456 17 R N -0.784 119.608 120.500 -0.179 0.000 2.100 17 R HA 0.098 4.436 4.340 -0.003 0.000 0.220 17 R C 1.456 177.596 176.300 -0.267 0.000 1.091 17 R CA 1.088 57.063 56.100 -0.207 0.000 0.986 17 R CB -0.096 30.070 30.300 -0.223 0.000 0.888 17 R HN 0.175 nan 8.270 nan 0.000 0.444 18 N N -0.472 117.985 118.700 -0.404 0.000 2.282 18 N HA 0.134 4.873 4.740 -0.003 0.000 0.185 18 N C -0.341 175.022 175.510 -0.246 0.000 1.099 18 N CA 0.024 52.829 53.050 -0.408 0.000 0.878 18 N CB 0.800 38.820 38.487 -0.778 0.000 0.993 18 N HN -0.028 nan 8.380 nan 0.000 0.481 19 L N 1.779 122.892 121.223 -0.183 0.000 2.282 19 L HA 0.384 4.723 4.340 -0.003 0.000 0.288 19 L C 0.400 177.226 176.870 -0.074 0.000 1.033 19 L CA -0.618 54.162 54.840 -0.100 0.000 0.807 19 L CB 0.896 42.917 42.059 -0.063 0.000 1.209 19 L HN 0.192 nan 8.230 nan 0.000 0.423 20 E N 2.419 122.586 120.200 -0.055 0.000 2.502 20 E HA 0.169 4.518 4.350 -0.003 0.000 0.261 20 E C 0.638 177.219 176.600 -0.032 0.000 0.974 20 E CA 0.464 56.839 56.400 -0.041 0.000 0.936 20 E CB 0.329 nan 29.700 nan 0.000 0.926 20 E HN 0.705 nan 8.360 nan 0.000 0.459 21 K N 0.131 120.514 120.400 -0.029 0.000 2.458 21 K HA 0.277 4.596 4.320 -0.003 0.000 0.194 21 K C 1.293 177.885 176.600 -0.013 0.000 1.024 21 K CA 1.082 57.357 56.287 -0.021 0.000 1.108 21 K CB -0.943 nan 32.500 nan 0.000 0.846 21 K HN 1.082 nan 8.250 nan 0.000 0.518 22 N N 0.253 118.945 118.700 -0.013 0.000 2.291 22 N HA 0.238 4.976 4.740 -0.003 0.000 0.244 22 N C 0.227 175.734 175.510 -0.005 0.000 1.216 22 N CA 0.110 53.155 53.050 -0.008 0.000 0.879 22 N CB 0.336 nan 38.487 nan 0.000 1.167 22 N HN 0.271 nan 8.380 nan 0.000 0.515 23 S N 1.172 116.869 115.700 -0.006 0.000 2.563 23 S HA 0.246 4.715 4.470 -0.003 0.000 0.284 23 S C 1.200 175.801 174.600 0.002 0.000 1.331 23 S CA 0.257 58.455 58.200 -0.002 0.000 1.047 23 S CB 0.617 63.816 63.200 -0.002 0.000 0.859 23 S HN 0.797 nan 8.310 nan 0.000 0.514 24 T N 0.572 115.129 114.554 0.003 0.000 2.813 24 T HA 0.263 4.611 4.350 -0.003 0.000 0.297 24 T C 1.059 175.764 174.700 0.008 0.000 1.036 24 T CA -0.583 61.521 62.100 0.005 0.000 1.044 24 T CB 0.420 69.291 68.868 0.005 0.000 0.993 24 T HN 0.548 nan 8.240 nan 0.000 0.535 25 K N 0.024 120.429 120.400 0.008 0.000 2.103 25 K HA -0.143 4.176 4.320 -0.003 0.000 0.207 25 K C 2.568 179.174 176.600 0.010 0.000 1.048 25 K CA 1.118 57.411 56.287 0.009 0.000 0.930 25 K CB -0.100 32.405 32.500 0.007 0.000 0.716 25 K HN 0.466 nan 8.250 nan 0.000 0.444 26 Q N 1.066 120.872 119.800 0.009 0.000 2.084 26 Q HA -0.158 4.181 4.340 -0.003 0.000 0.202 26 Q C 1.774 177.782 176.000 0.014 0.000 0.978 26 Q CA 1.519 57.328 55.803 0.010 0.000 0.844 26 Q CB -0.037 28.706 28.738 0.009 0.000 0.898 26 Q HN 0.396 nan 8.270 nan 0.000 0.426 27 E N -0.162 120.047 120.200 0.013 0.000 2.110 27 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 27 E C 2.039 178.652 176.600 0.022 0.000 0.988 27 E CA 0.757 57.167 56.400 0.016 0.000 0.804 27 E CB -0.056 29.650 29.700 0.010 0.000 0.745 27 E HN 0.336 nan 8.360 nan 0.000 0.458 28 I N 0.477 121.059 120.570 0.020 0.000 2.286 28 I HA -0.223 3.946 4.170 -0.003 0.000 0.245 28 I C 2.351 178.486 176.117 0.031 0.000 1.104 28 I CA 0.327 61.642 61.300 0.026 0.000 1.397 28 I CB -0.110 37.903 38.000 0.022 0.000 1.072 28 I HN 0.151 nan 8.210 nan 0.000 0.417 29 L N 1.459 122.695 121.223 0.022 0.000 2.012 29 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 29 L C 2.596 179.484 176.870 0.030 0.000 1.073 29 L CA 2.202 57.054 54.840 0.020 0.000 0.748 29 L CB -0.909 41.156 42.059 0.011 0.000 0.891 29 L HN 0.197 nan 8.230 nan 0.000 0.431 30 A N -0.486 122.355 122.820 0.034 0.000 1.908 30 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 30 A C 2.440 180.066 177.584 0.070 0.000 1.181 30 A CA 2.098 54.162 52.037 0.045 0.000 0.627 30 A CB -1.220 17.805 19.000 0.042 0.000 0.818 30 A HN 0.607 nan 8.150 nan 0.000 0.445 31 A N -0.570 122.295 122.820 0.075 0.000 1.930 31 A HA 0.047 4.366 4.320 -0.003 0.000 0.217 31 A C 2.142 179.804 177.584 0.130 0.000 1.175 31 A CA 1.311 53.416 52.037 0.113 0.000 0.627 31 A CB -0.518 18.537 19.000 0.092 0.000 0.815 31 A HN 0.468 nan 8.150 nan 0.000 0.443 32 L N -0.630 120.646 121.223 0.089 0.000 2.083 32 L HA -0.191 4.148 4.340 -0.003 0.000 0.209 32 L C 2.442 179.353 176.870 0.069 0.000 1.083 32 L CA 1.484 56.371 54.840 0.077 0.000 0.752 32 L CB -0.468 41.613 42.059 0.037 0.000 0.899 32 L HN 0.476 nan 8.230 nan 0.000 0.433 33 E N -0.346 119.890 120.200 0.059 0.000 2.274 33 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 33 E C 1.639 178.273 176.600 0.056 0.000 0.996 33 E CA 0.566 56.992 56.400 0.045 0.000 0.840 33 E CB 0.250 29.970 29.700 0.033 0.000 0.772 33 E HN 0.323 nan 8.360 nan 0.000 0.491 34 K N -0.596 119.866 120.400 0.104 0.000 2.367 34 K HA 0.109 4.427 4.320 -0.003 0.000 0.195 34 K C 1.887 178.595 176.600 0.178 0.000 1.060 34 K CA 0.457 56.823 56.287 0.132 0.000 1.022 34 K CB 0.611 33.248 32.500 0.228 0.000 0.894 34 K HN 0.095 nan 8.250 nan 0.000 0.540 35 G N 1.096 110.012 108.800 0.193 0.000 2.408 35 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 35 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 35 G C 1.621 176.549 174.900 0.048 0.000 1.150 35 G CA 0.733 45.950 45.100 0.195 0.000 0.776 35 G HN 0.252 nan 8.290 nan 0.000 0.542 36 c N 1.425 120.043 118.600 0.030 0.000 2.419 36 c HA -0.039 4.530 4.570 -0.003 0.000 0.281 36 c C 3.396 177.436 174.090 -0.083 0.000 1.336 36 c CA 1.385 57.716 56.329 0.002 0.000 1.770 36 c CB -0.832 41.701 42.510 0.037 0.000 1.929 36 c HN 0.599 nan 8.230 nan 0.000 0.509 37 S N -0.122 115.463 115.700 -0.192 0.000 2.515 37 S HA -0.020 4.449 4.470 -0.003 0.000 0.231 37 S C 1.175 175.467 174.600 -0.514 0.000 0.987 37 S CA 1.015 59.002 58.200 -0.355 0.000 0.936 37 S CB -0.655 62.266 63.200 -0.464 0.000 0.766 37 S HN 0.569 nan 8.310 nan 0.000 0.528 38 F N 0.571 120.358 119.950 -0.272 0.000 2.749 38 F HA 0.493 5.019 4.527 -0.002 0.000 0.300 38 F C 0.694 176.334 175.800 -0.268 0.000 1.103 38 F CA -0.648 57.129 58.000 -0.372 0.000 1.342 38 F CB -0.123 38.311 39.000 -0.943 0.000 1.098 38 F HN 0.144 nan 8.300 nan 0.000 0.586 39 L N 0.451 121.630 121.223 -0.073 0.000 2.456 39 L HA 0.312 4.650 4.340 -0.003 0.000 0.257 39 L C -1.868 175.015 176.870 0.022 0.000 1.162 39 L CA -1.936 52.878 54.840 -0.043 0.000 0.808 39 L CB -0.402 41.624 42.059 -0.055 0.000 1.136 39 L HN -0.223 nan 8.230 nan 0.000 0.466 40 P HA 0.028 nan 4.420 nan 0.000 0.266 40 P C -0.138 177.257 177.300 0.159 0.000 1.195 40 P CA -0.086 63.097 63.100 0.138 0.000 0.768 40 P CB 0.430 32.267 31.700 0.228 0.000 0.838 41 D N 3.453 123.903 120.400 0.083 0.000 2.133 41 D HA -0.155 4.484 4.640 -0.003 0.000 0.195 41 D C -0.659 175.671 176.300 0.049 0.000 0.997 41 D CA 1.871 55.900 54.000 0.049 0.000 0.840 41 D CB -1.979 38.831 40.800 0.018 0.000 0.947 41 D HN 0.431 nan 8.370 nan 0.000 0.452 42 P HA -0.115 nan 4.420 nan 0.000 0.223 42 P C 0.757 177.967 177.300 -0.149 0.000 1.144 42 P CA 0.936 63.982 63.100 -0.089 0.000 0.783 42 P CB -0.172 31.424 31.700 -0.173 0.000 0.771 43 Y N -1.207 119.097 120.300 0.006 0.000 2.466 43 Y HA 0.092 4.641 4.550 -0.001 0.000 0.272 43 Y C 2.558 178.474 175.900 0.028 0.000 1.169 43 Y CA 0.210 58.321 58.100 0.018 0.000 1.285 43 Y CB -0.321 38.147 38.460 0.013 0.000 1.078 43 Y HN 0.007 nan 8.280 nan 0.000 0.523 44 Q N 0.854 120.734 119.800 0.133 0.000 2.020 44 Q HA -0.204 4.135 4.340 -0.003 0.000 0.202 44 Q C 1.727 177.780 176.000 0.088 0.000 0.982 44 Q CA 1.525 57.380 55.803 0.087 0.000 0.838 44 Q CB 0.158 28.917 28.738 0.036 0.000 0.899 44 Q HN 0.212 nan 8.270 nan 0.000 0.423 45 K N 0.387 120.832 120.400 0.074 0.000 2.155 45 K HA -0.146 4.172 4.320 -0.003 0.000 0.203 45 K C 1.979 178.657 176.600 0.130 0.000 1.052 45 K CA 1.054 57.388 56.287 0.079 0.000 0.948 45 K CB -0.258 32.274 32.500 0.054 0.000 0.728 45 K HN 0.408 nan 8.250 nan 0.000 0.448 46 Q N 0.505 120.397 119.800 0.153 0.000 2.084 46 Q HA -0.182 4.156 4.340 -0.003 0.000 0.202 46 Q C 2.307 178.498 176.000 0.319 0.000 0.978 46 Q CA 1.614 57.568 55.803 0.250 0.000 0.844 46 Q CB -0.158 28.711 28.738 0.217 0.000 0.898 46 Q HN 0.336 nan 8.270 nan 0.000 0.426 47 c N 1.012 119.766 118.600 0.257 0.000 2.429 47 c HA -0.136 4.433 4.570 -0.003 0.000 0.277 47 c C 2.061 176.272 174.090 0.202 0.000 1.262 47 c CA 1.151 57.630 56.329 0.250 0.000 1.733 47 c CB -0.948 41.670 42.510 0.181 0.000 2.010 47 c HN 0.596 nan 8.230 nan 0.000 0.483 48 D N -0.151 120.332 120.400 0.138 0.000 2.104 48 D HA -0.199 4.440 4.640 -0.003 0.000 0.194 48 D C 2.132 178.477 176.300 0.074 0.000 0.994 48 D CA 1.522 55.572 54.000 0.084 0.000 0.830 48 D CB -0.703 40.134 40.800 0.062 0.000 0.959 48 D HN 0.710 nan 8.370 nan 0.000 0.452 49 Q N -0.638 119.237 119.800 0.126 0.000 2.050 49 Q HA -0.184 4.155 4.340 -0.003 0.000 0.202 49 Q C 2.183 178.177 176.000 -0.011 0.000 0.980 49 Q CA 1.035 56.911 55.803 0.122 0.000 0.840 49 Q CB -0.252 28.649 28.738 0.271 0.000 0.898 49 Q HN 0.243 nan 8.270 nan 0.000 0.424 50 F N 0.430 120.247 119.950 -0.221 0.000 2.095 50 F HA -0.222 4.303 4.527 -0.003 0.000 0.298 50 F C 1.891 177.571 175.800 -0.200 0.000 1.104 50 F CA 1.512 59.173 58.000 -0.564 0.000 1.232 50 F CB -0.592 38.139 39.000 -0.448 0.000 0.987 50 F HN -0.078 nan 8.300 nan 0.000 0.475 51 V N 0.662 120.365 119.914 -0.352 0.000 2.343 51 V HA -0.280 3.838 4.120 -0.003 0.000 0.247 51 V C 2.789 178.720 176.094 -0.271 0.000 1.051 51 V CA 1.769 63.841 62.300 -0.379 0.000 1.036 51 V CB -1.605 30.158 31.823 -0.100 0.000 0.654 51 V HN 0.517 nan 8.190 nan 0.000 0.451 52 A N -0.362 122.360 122.820 -0.163 0.000 1.902 52 A HA -0.279 4.039 4.320 -0.003 0.000 0.217 52 A C 2.287 179.776 177.584 -0.159 0.000 1.181 52 A CA 2.048 54.013 52.037 -0.121 0.000 0.623 52 A CB -0.476 18.487 19.000 -0.062 0.000 0.818 52 A HN 0.638 nan 8.150 nan 0.000 0.443 53 E N -1.905 118.176 120.200 -0.199 0.000 2.152 53 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 53 E C 0.937 177.309 176.600 -0.380 0.000 0.983 53 E CA 0.979 57.233 56.400 -0.243 0.000 0.818 53 E CB -0.121 29.453 29.700 -0.211 0.000 0.758 53 E HN 0.760 nan 8.360 nan 0.000 0.467 54 Y N -0.131 119.892 120.300 -0.461 0.000 2.507 54 Y HA 0.214 4.762 4.550 -0.003 0.000 0.254 54 Y C 1.660 177.362 175.900 -0.330 0.000 1.171 54 Y CA -0.264 57.580 58.100 -0.427 0.000 1.238 54 Y CB 0.555 38.607 38.460 -0.679 0.000 1.148 54 Y HN 0.055 nan 8.280 nan 0.000 0.525 55 E N 0.957 121.054 120.200 -0.173 0.000 2.070 55 E HA -0.210 4.138 4.350 -0.003 0.000 0.197 55 E C -0.757 175.799 176.600 -0.074 0.000 1.004 55 E CA 1.685 58.013 56.400 -0.120 0.000 0.805 55 E CB -0.620 29.019 29.700 -0.101 0.000 0.744 55 E HN 0.347 nan 8.360 nan 0.000 0.451 56 P HA -0.168 nan 4.420 nan 0.000 0.215 56 P C 1.604 178.887 177.300 -0.028 0.000 1.157 56 P CA 1.702 64.773 63.100 -0.048 0.000 0.868 56 P CB -0.109 31.556 31.700 -0.058 0.000 0.788 57 V N -3.441 116.458 119.914 -0.024 0.000 2.667 57 V HA -0.137 3.982 4.120 -0.003 0.000 0.252 57 V C 2.168 178.279 176.094 0.028 0.000 1.065 57 V CA 1.361 63.668 62.300 0.012 0.000 1.083 57 V CB -1.780 30.067 31.823 0.040 0.000 0.692 57 V HN -0.016 nan 8.190 nan 0.000 0.468 58 L N -0.415 120.819 121.223 0.017 0.000 2.046 58 L HA -0.089 4.249 4.340 -0.003 0.000 0.208 58 L C 2.768 179.650 176.870 0.020 0.000 1.077 58 L CA 1.467 56.319 54.840 0.019 0.000 0.747 58 L CB -0.506 41.544 42.059 -0.015 0.000 0.896 58 L HN 0.246 nan 8.230 nan 0.000 0.432 59 I N 0.124 120.697 120.570 0.005 0.000 2.226 59 I HA -0.285 3.884 4.170 -0.003 0.000 0.245 59 I C 2.582 178.710 176.117 0.018 0.000 1.100 59 I CA 1.596 62.902 61.300 0.010 0.000 1.374 59 I CB -0.919 37.082 38.000 0.001 0.000 1.057 59 I HN 0.484 nan 8.210 nan 0.000 0.413 60 E N 1.301 121.511 120.200 0.017 0.000 2.110 60 E HA -0.236 4.112 4.350 -0.003 0.000 0.193 60 E C 2.384 179.006 176.600 0.037 0.000 0.988 60 E CA 1.274 57.687 56.400 0.022 0.000 0.804 60 E CB -0.104 29.606 29.700 0.017 0.000 0.745 60 E HN 0.498 nan 8.360 nan 0.000 0.458 61 I N 0.211 120.808 120.570 0.046 0.000 2.585 61 I HA -0.108 4.060 4.170 -0.003 0.000 0.254 61 I C 2.063 178.225 176.117 0.075 0.000 1.129 61 I CA 0.341 61.682 61.300 0.069 0.000 1.455 61 I CB 0.182 38.225 38.000 0.071 0.000 1.111 61 I HN 0.183 nan 8.210 nan 0.000 0.433 62 L N 0.416 121.674 121.223 0.059 0.000 2.275 62 L HA -0.134 4.205 4.340 -0.003 0.000 0.215 62 L C 2.481 179.376 176.870 0.042 0.000 1.119 62 L CA 0.937 55.810 54.840 0.055 0.000 0.790 62 L CB -0.645 41.442 42.059 0.047 0.000 0.919 62 L HN 0.293 nan 8.230 nan 0.000 0.443 63 V N -3.335 116.600 119.914 0.036 0.000 2.720 63 V HA -0.188 3.931 4.120 -0.003 0.000 0.256 63 V C 1.744 177.855 176.094 0.027 0.000 1.082 63 V CA 1.569 63.885 62.300 0.026 0.000 1.101 63 V CB -0.474 31.362 31.823 0.022 0.000 0.693 63 V HN 0.498 nan 8.190 nan 0.000 0.479 64 E N -0.039 120.186 120.200 0.041 0.000 2.256 64 E HA 0.432 4.780 4.350 -0.003 0.000 0.198 64 E C 0.330 176.953 176.600 0.038 0.000 0.908 64 E CA 0.760 57.183 56.400 0.039 0.000 0.915 64 E CB 1.470 31.204 29.700 0.057 0.000 0.890 64 E HN 0.430 nan 8.360 nan 0.000 0.484 65 V N 0.373 120.328 119.914 0.068 0.000 2.969 65 V HA 0.304 4.423 4.120 -0.003 0.000 0.304 65 V C -1.201 174.950 176.094 0.095 0.000 1.192 65 V CA -0.474 61.868 62.300 0.071 0.000 0.962 65 V CB 1.957 33.835 31.823 0.093 0.000 1.045 65 V HN 0.143 nan 8.190 nan 0.000 0.428 66 M N 3.263 122.904 119.600 0.068 0.000 2.502 66 M HA 0.336 4.815 4.480 -0.003 0.000 0.351 66 M C -0.027 176.313 176.300 0.068 0.000 1.118 66 M CA -0.240 55.098 55.300 0.063 0.000 0.952 66 M CB 0.479 33.095 32.600 0.026 0.000 1.424 66 M HN 0.829 nan 8.290 nan 0.000 0.529 67 D N 1.605 122.062 120.400 0.095 0.000 2.382 67 D HA 0.046 4.684 4.640 -0.003 0.000 0.259 67 D C -1.748 174.618 176.300 0.111 0.000 1.224 67 D CA -1.195 52.860 54.000 0.091 0.000 0.894 67 D CB 1.260 42.122 40.800 0.103 0.000 1.127 67 D HN -0.008 nan 8.370 nan 0.000 0.487 68 P HA -0.149 nan 4.420 nan 0.000 0.216 68 P C 1.365 178.690 177.300 0.041 0.000 1.153 68 P CA 0.664 63.789 63.100 0.041 0.000 0.848 68 P CB 0.100 31.807 31.700 0.012 0.000 0.787 69 S N -1.582 114.152 115.700 0.057 0.000 2.359 69 S HA -0.207 4.262 4.470 -0.003 0.000 0.224 69 S C 1.815 176.465 174.600 0.084 0.000 1.035 69 S CA 1.172 59.406 58.200 0.057 0.000 1.018 69 S CB -1.102 62.139 63.200 0.069 0.000 0.876 69 S HN -0.005 nan 8.310 nan 0.000 0.448 70 F N 1.960 121.911 119.950 0.001 0.000 2.113 70 F HA -0.028 4.498 4.527 -0.003 0.000 0.297 70 F C 2.192 178.001 175.800 0.017 0.000 1.103 70 F CA 1.556 59.561 58.000 0.009 0.000 1.248 70 F CB -0.798 38.206 39.000 0.008 0.000 0.999 70 F HN 0.060 nan 8.300 nan 0.000 0.475 71 V N -0.490 119.421 119.914 -0.006 0.000 2.287 71 V HA -0.373 3.746 4.120 -0.003 0.000 0.248 71 V C 2.613 178.627 176.094 -0.132 0.000 1.053 71 V CA 2.037 64.284 62.300 -0.087 0.000 1.027 71 V CB -1.036 30.820 31.823 0.056 0.000 0.646 71 V HN 0.582 nan 8.190 nan 0.000 0.447 72 c N -0.711 117.840 118.600 -0.083 0.000 2.450 72 c HA -0.045 4.524 4.570 -0.003 0.000 0.279 72 c C 2.602 176.631 174.090 -0.101 0.000 1.335 72 c CA 0.713 56.991 56.329 -0.086 0.000 1.749 72 c CB -0.960 41.493 42.510 -0.095 0.000 1.963 72 c HN 0.622 nan 8.230 nan 0.000 0.501 73 L N 1.840 122.982 121.223 -0.134 0.000 2.027 73 L HA -0.090 4.249 4.340 -0.003 0.000 0.206 73 L C 2.443 179.208 176.870 -0.176 0.000 1.074 73 L CA 2.069 56.830 54.840 -0.131 0.000 0.745 73 L CB -0.723 41.261 42.059 -0.125 0.000 0.898 73 L HN 0.179 nan 8.230 nan 0.000 0.433 74 K N 0.206 120.395 120.400 -0.351 0.000 2.097 74 K HA -0.124 4.195 4.320 -0.003 0.000 0.206 74 K C 1.927 178.453 176.600 -0.124 0.000 1.049 74 K CA 1.959 58.044 56.287 -0.337 0.000 0.933 74 K CB -0.454 31.665 32.500 -0.636 0.000 0.717 74 K HN 0.659 nan 8.250 nan 0.000 0.442 75 I N -3.754 116.779 120.570 -0.062 0.000 3.684 75 I HA 0.289 4.458 4.170 -0.003 0.000 0.304 75 I C 0.892 177.116 176.117 0.178 0.000 1.278 75 I CA 0.612 61.963 61.300 0.085 0.000 1.272 75 I CB -0.042 38.048 38.000 0.150 0.000 1.029 75 I HN 0.272 nan 8.210 nan 0.000 0.458 76 G N 1.252 110.106 108.800 0.091 0.000 2.141 76 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.242 76 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.242 76 G C 0.958 175.954 174.900 0.160 0.000 0.982 76 G CA 0.319 45.496 45.100 0.127 0.000 0.662 76 G HN 0.695 nan 8.290 nan 0.000 0.527 77 A N -1.264 121.600 122.820 0.073 0.000 2.016 77 A HA 0.456 4.774 4.320 -0.003 0.000 0.217 77 A C 1.282 178.869 177.584 0.006 0.000 1.162 77 A CA 1.625 53.668 52.037 0.009 0.000 0.662 77 A CB 0.075 18.947 19.000 -0.213 0.000 0.812 77 A HN 1.044 nan 8.150 nan 0.000 0.450 78 c N -0.041 118.552 118.600 -0.012 0.000 2.408 78 c HA 0.492 5.061 4.570 -0.003 0.000 0.321 78 c C -1.278 172.811 174.090 -0.001 0.000 1.245 78 c CA -0.851 55.468 56.329 -0.016 0.000 1.523 78 c CB 1.736 44.224 42.510 -0.037 0.000 2.178 78 c HN 0.413 nan 8.230 nan 0.000 0.488 79 P HA -0.035 nan 4.420 nan 0.000 0.229 79 P C 0.295 177.599 177.300 0.006 0.000 1.160 79 P CA 1.129 64.235 63.100 0.010 0.000 0.777 79 P CB 0.373 32.080 31.700 0.010 0.000 0.814 80 S N 0.000 115.701 115.700 0.001 0.000 2.498 80 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 80 S CA 0.000 58.203 58.200 0.005 0.000 1.107 80 S CB 0.000 63.205 63.200 0.008 0.000 0.593 80 S HN 0.000 nan 8.310 nan 0.000 0.517