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 2np2_1_A DATA FIRST_RESID 6 DATA SEQUENCE RPKVTKSDIV DQIALNIKNN NLKLEKKYIR LVIDAFFEEL KSNLCSNNVI DATA SEQUENCE EFRSFGTFEV RKRKGRLNAR NPQTGEYVKV LDHHVAYFRP GKDLKERVWG DATA SEQUENCE IK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.298 176.300 -0.004 0.000 0.893 6 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 6 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 7 P HA 0.161 nan 4.420 nan 0.000 0.274 7 P C -1.233 176.066 177.300 -0.001 0.000 1.246 7 P CA -0.267 62.832 63.100 -0.001 0.000 0.795 7 P CB 1.078 32.778 31.700 -0.000 0.000 1.006 8 K N 1.062 121.461 120.400 -0.002 0.000 2.316 8 K HA 0.377 4.697 4.320 -0.000 0.000 0.267 8 K C -0.847 175.753 176.600 0.000 0.000 1.025 8 K CA -0.672 55.614 56.287 -0.002 0.000 0.896 8 K CB 0.818 33.316 32.500 -0.004 0.000 1.124 8 K HN 0.233 nan 8.250 nan 0.000 0.451 9 V N 3.512 123.428 119.914 0.003 0.000 2.567 9 V HA 0.291 4.411 4.120 -0.000 0.000 0.289 9 V C 0.414 176.513 176.094 0.009 0.000 1.049 9 V CA -0.501 61.803 62.300 0.007 0.000 0.969 9 V CB 1.541 33.370 31.823 0.011 0.000 0.995 9 V HN 0.970 nan 8.190 nan 0.000 0.471 10 T N 0.621 115.182 114.554 0.011 0.000 2.942 10 T HA 0.378 4.728 4.350 -0.000 0.000 0.289 10 T C 0.863 175.580 174.700 0.029 0.000 1.044 10 T CA -0.638 61.471 62.100 0.014 0.000 1.023 10 T CB 1.613 70.486 68.868 0.008 0.000 1.123 10 T HN 0.612 nan 8.240 nan 0.000 0.512 11 K N 0.484 120.910 120.400 0.042 0.000 2.218 11 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 11 K C 2.210 178.841 176.600 0.051 0.000 1.046 11 K CA 1.822 58.157 56.287 0.080 0.000 0.933 11 K CB -0.467 32.097 32.500 0.107 0.000 0.728 11 K HN 0.524 nan 8.250 nan 0.000 0.454 12 S N 0.574 116.292 115.700 0.030 0.000 2.357 12 S HA -0.122 4.348 4.470 -0.000 0.000 0.221 12 S C 1.292 175.895 174.600 0.006 0.000 1.031 12 S CA 1.399 59.608 58.200 0.015 0.000 0.982 12 S CB -0.312 62.893 63.200 0.008 0.000 0.853 12 S HN 0.415 nan 8.310 nan 0.000 0.458 13 D N 1.705 122.109 120.400 0.007 0.000 2.104 13 D HA -0.090 4.550 4.640 -0.000 0.000 0.194 13 D C 2.058 178.357 176.300 -0.002 0.000 0.994 13 D CA 1.026 55.027 54.000 0.001 0.000 0.830 13 D CB -0.432 40.370 40.800 0.003 0.000 0.959 13 D HN 0.355 nan 8.370 nan 0.000 0.452 14 I N 1.091 121.664 120.570 0.004 0.000 2.163 14 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 14 I C 2.620 178.723 176.117 -0.023 0.000 1.085 14 I CA 0.722 62.018 61.300 -0.007 0.000 1.347 14 I CB -1.139 36.865 38.000 0.006 0.000 1.044 14 I HN -0.078 nan 8.210 nan 0.000 0.408 15 V N 1.280 121.186 119.914 -0.015 0.000 2.392 15 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 15 V C 2.056 178.132 176.094 -0.030 0.000 1.059 15 V CA 2.113 64.397 62.300 -0.027 0.000 1.051 15 V CB -0.806 31.009 31.823 -0.013 0.000 0.658 15 V HN 0.357 nan 8.190 nan 0.000 0.455 16 D N -0.726 119.661 120.400 -0.023 0.000 2.117 16 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 16 D C 2.381 178.666 176.300 -0.026 0.000 0.982 16 D CA 1.053 55.038 54.000 -0.024 0.000 0.828 16 D CB -0.145 40.644 40.800 -0.018 0.000 0.967 16 D HN 0.515 nan 8.370 nan 0.000 0.464 17 Q N 0.055 119.840 119.800 -0.024 0.000 2.124 17 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 17 Q C 2.252 178.232 176.000 -0.034 0.000 0.977 17 Q CA 0.788 56.576 55.803 -0.025 0.000 0.850 17 Q CB -0.052 28.673 28.738 -0.022 0.000 0.901 17 Q HN 0.399 nan 8.270 nan 0.000 0.429 18 I N 0.826 121.368 120.570 -0.046 0.000 2.361 18 I HA -0.251 3.918 4.170 -0.000 0.000 0.251 18 I C 2.397 178.487 176.117 -0.045 0.000 1.133 18 I CA 0.692 61.957 61.300 -0.058 0.000 1.413 18 I CB -0.377 37.575 38.000 -0.081 0.000 1.073 18 I HN 0.169 nan 8.210 nan 0.000 0.424 19 A N 1.171 123.968 122.820 -0.039 0.000 1.858 19 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 19 A C 2.286 179.854 177.584 -0.027 0.000 1.190 19 A CA 1.372 53.390 52.037 -0.033 0.000 0.617 19 A CB -0.797 18.182 19.000 -0.034 0.000 0.827 19 A HN 0.319 nan 8.150 nan 0.000 0.443 20 L N -0.183 121.024 121.223 -0.025 0.000 1.943 20 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 20 L C 2.704 179.562 176.870 -0.020 0.000 1.074 20 L CA 1.737 56.565 54.840 -0.020 0.000 0.759 20 L CB -0.744 41.305 42.059 -0.017 0.000 0.888 20 L HN 0.582 nan 8.230 nan 0.000 0.433 21 N N 0.961 119.647 118.700 -0.024 0.000 2.089 21 N HA -0.279 4.461 4.740 -0.000 0.000 0.198 21 N C 1.801 177.297 175.510 -0.024 0.000 1.017 21 N CA 2.176 55.212 53.050 -0.025 0.000 0.880 21 N CB -0.232 38.235 38.487 -0.034 0.000 1.042 21 N HN 0.352 nan 8.380 nan 0.000 0.446 22 I N 0.583 121.137 120.570 -0.027 0.000 2.286 22 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 22 I C 2.303 178.411 176.117 -0.014 0.000 1.115 22 I CA 1.081 62.368 61.300 -0.022 0.000 1.392 22 I CB -0.132 37.855 38.000 -0.022 0.000 1.065 22 I HN 0.165 nan 8.210 nan 0.000 0.418 23 K N 0.363 120.755 120.400 -0.014 0.000 2.167 23 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 23 K C 1.711 178.305 176.600 -0.009 0.000 1.052 23 K CA 0.665 56.946 56.287 -0.010 0.000 0.956 23 K CB -0.137 32.356 32.500 -0.011 0.000 0.735 23 K HN 0.269 nan 8.250 nan 0.000 0.451 24 N N 1.619 120.313 118.700 -0.010 0.000 2.334 24 N HA -0.143 4.597 4.740 -0.000 0.000 0.187 24 N C 0.149 175.655 175.510 -0.007 0.000 1.016 24 N CA 1.001 54.046 53.050 -0.008 0.000 0.879 24 N CB -0.196 38.286 38.487 -0.008 0.000 0.965 24 N HN 0.343 nan 8.380 nan 0.000 0.438 25 N N 1.108 119.803 118.700 -0.008 0.000 2.671 25 N HA 0.101 4.841 4.740 -0.000 0.000 0.303 25 N C -0.854 174.653 175.510 -0.005 0.000 1.351 25 N CA -0.295 52.751 53.050 -0.006 0.000 0.991 25 N CB 0.080 38.562 38.487 -0.008 0.000 1.307 25 N HN -0.023 nan 8.380 nan 0.000 0.512 26 N N 1.092 119.789 118.700 -0.004 0.000 2.698 26 N HA -0.185 4.555 4.740 -0.000 0.000 0.258 26 N C -1.475 174.034 175.510 -0.001 0.000 0.978 26 N CA 0.939 53.987 53.050 -0.003 0.000 0.777 26 N CB -0.692 37.794 38.487 -0.002 0.000 0.907 26 N HN 0.471 nan 8.380 nan 0.000 0.543 27 L N -0.822 120.400 121.223 -0.002 0.000 2.393 27 L HA 0.544 4.884 4.340 -0.000 0.000 0.260 27 L C -0.032 176.841 176.870 0.005 0.000 1.002 27 L CA -0.885 53.956 54.840 0.002 0.000 0.818 27 L CB 2.307 44.365 42.059 -0.001 0.000 1.369 27 L HN -0.041 nan 8.230 nan 0.000 0.412 28 K N 2.582 122.990 120.400 0.013 0.000 2.545 28 K HA 0.669 4.989 4.320 -0.000 0.000 0.252 28 K C -1.758 174.867 176.600 0.042 0.000 0.948 28 K CA -0.649 55.649 56.287 0.018 0.000 0.827 28 K CB 2.674 35.184 32.500 0.016 0.000 1.128 28 K HN 0.195 nan 8.250 nan 0.000 0.429 29 L N 2.259 123.505 121.223 0.039 0.000 2.436 29 L HA 0.344 4.684 4.340 -0.000 0.000 0.268 29 L C -0.951 175.925 176.870 0.010 0.000 0.974 29 L CA -0.468 54.425 54.840 0.088 0.000 0.826 29 L CB 1.984 44.098 42.059 0.090 0.000 1.291 29 L HN 0.474 nan 8.230 nan 0.000 0.406 30 E N 3.081 123.237 120.200 -0.072 0.000 2.376 30 E HA 0.099 4.449 4.350 -0.000 0.000 0.266 30 E C 0.593 177.019 176.600 -0.290 0.000 1.009 30 E CA 0.238 56.446 56.400 -0.319 0.000 0.902 30 E CB 0.764 30.012 29.700 -0.753 0.000 0.972 30 E HN 0.416 nan 8.360 nan 0.000 0.439 31 K N 3.067 123.353 120.400 -0.189 0.000 2.173 31 K HA -0.304 4.016 4.320 -0.000 0.000 0.207 31 K C 1.759 178.271 176.600 -0.147 0.000 1.046 31 K CA 1.393 57.604 56.287 -0.127 0.000 0.929 31 K CB -0.007 32.437 32.500 -0.095 0.000 0.720 31 K HN 0.395 nan 8.250 nan 0.000 0.453 32 K N 0.846 121.086 120.400 -0.266 0.000 2.001 32 K HA -0.211 4.109 4.320 -0.000 0.000 0.214 32 K C 1.961 178.500 176.600 -0.101 0.000 1.050 32 K CA 1.838 57.978 56.287 -0.244 0.000 0.934 32 K CB -0.281 31.963 32.500 -0.428 0.000 0.718 32 K HN 0.274 nan 8.250 nan 0.000 0.443 33 Y N 0.603 120.893 120.300 -0.016 0.000 2.293 33 Y HA -0.124 4.426 4.550 -0.000 0.000 0.291 33 Y C 2.271 178.153 175.900 -0.030 0.000 1.137 33 Y CA 0.325 58.414 58.100 -0.020 0.000 1.202 33 Y CB -0.138 38.309 38.460 -0.021 0.000 0.990 33 Y HN 0.043 nan 8.280 nan 0.000 0.537 34 I N 0.251 120.866 120.570 0.076 0.000 2.163 34 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 34 I C 2.394 178.510 176.117 -0.001 0.000 1.081 34 I CA 1.290 62.598 61.300 0.013 0.000 1.353 34 I CB -0.477 37.509 38.000 -0.023 0.000 1.054 34 I HN 0.165 nan 8.210 nan 0.000 0.407 35 R N 0.500 121.000 120.500 0.001 0.000 2.103 35 R HA -0.216 4.124 4.340 -0.000 0.000 0.242 35 R C 2.330 178.651 176.300 0.034 0.000 1.142 35 R CA 1.455 57.564 56.100 0.014 0.000 0.960 35 R CB -0.706 29.600 30.300 0.010 0.000 0.858 35 R HN 0.276 nan 8.270 nan 0.000 0.439 36 L N 0.840 122.094 121.223 0.052 0.000 1.989 36 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 36 L C 2.196 179.093 176.870 0.045 0.000 1.071 36 L CA 1.622 56.501 54.840 0.065 0.000 0.749 36 L CB -0.429 41.694 42.059 0.106 0.000 0.890 36 L HN -0.107 nan 8.230 nan 0.000 0.431 37 V N -0.001 119.930 119.914 0.029 0.000 2.255 37 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 37 V C 2.536 178.618 176.094 -0.021 0.000 1.051 37 V CA 1.866 64.166 62.300 -0.001 0.000 1.018 37 V CB -0.710 31.091 31.823 -0.036 0.000 0.641 37 V HN 0.407 nan 8.190 nan 0.000 0.445 38 I N 0.385 120.911 120.570 -0.073 0.000 2.248 38 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 38 I C 2.260 178.351 176.117 -0.043 0.000 1.107 38 I CA 1.766 62.978 61.300 -0.146 0.000 1.373 38 I CB -1.371 36.561 38.000 -0.112 0.000 1.055 38 I HN 0.391 nan 8.210 nan 0.000 0.418 39 D N 0.746 121.188 120.400 0.070 0.000 2.123 39 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 39 D C 2.280 178.648 176.300 0.112 0.000 0.976 39 D CA 1.481 55.570 54.000 0.148 0.000 0.831 39 D CB -0.011 40.858 40.800 0.115 0.000 0.974 39 D HN 0.307 nan 8.370 nan 0.000 0.469 40 A N 0.545 123.405 122.820 0.067 0.000 1.930 40 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 40 A C 2.042 179.642 177.584 0.028 0.000 1.175 40 A CA 0.781 52.847 52.037 0.047 0.000 0.627 40 A CB -0.897 18.127 19.000 0.039 0.000 0.815 40 A HN 0.219 nan 8.150 nan 0.000 0.443 41 F N -0.069 119.790 119.950 -0.150 0.000 2.069 41 F HA -0.198 4.328 4.527 -0.000 0.000 0.298 41 F C 1.962 177.640 175.800 -0.202 0.000 1.113 41 F CA 1.850 59.700 58.000 -0.249 0.000 1.214 41 F CB -0.586 38.128 39.000 -0.476 0.000 0.978 41 F HN 0.253 nan 8.300 nan 0.000 0.474 42 F N 0.252 120.132 119.950 -0.118 0.000 2.146 42 F HA -0.170 4.357 4.527 0.000 0.000 0.298 42 F C 2.528 178.218 175.800 -0.183 0.000 1.096 42 F CA 0.980 58.856 58.000 -0.207 0.000 1.275 42 F CB -0.540 38.445 39.000 -0.024 0.000 1.008 42 F HN 0.040 nan 8.300 nan 0.000 0.480 43 E N 1.044 121.296 120.200 0.086 0.000 2.023 43 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 43 E C 1.960 178.538 176.600 -0.037 0.000 1.003 43 E CA 1.697 58.114 56.400 0.029 0.000 0.809 43 E CB -0.355 29.365 29.700 0.033 0.000 0.755 43 E HN 0.166 nan 8.360 nan 0.000 0.449 44 E N -0.010 120.143 120.200 -0.079 0.000 2.160 44 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 44 E C 2.067 178.576 176.600 -0.151 0.000 0.991 44 E CA 0.756 57.095 56.400 -0.101 0.000 0.810 44 E CB -0.450 29.192 29.700 -0.097 0.000 0.742 44 E HN 0.256 nan 8.360 nan 0.000 0.466 45 L N 1.197 122.261 121.223 -0.265 0.000 2.109 45 L HA -0.087 4.252 4.340 -0.000 0.000 0.207 45 L C 1.998 178.791 176.870 -0.129 0.000 1.086 45 L CA 1.699 56.370 54.840 -0.282 0.000 0.760 45 L CB -0.287 41.456 42.059 -0.526 0.000 0.910 45 L HN -0.074 nan 8.230 nan 0.000 0.437 46 K N -0.689 119.665 120.400 -0.076 0.000 2.002 46 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 46 K C 2.203 178.794 176.600 -0.015 0.000 1.048 46 K CA 1.804 58.078 56.287 -0.021 0.000 0.930 46 K CB -0.273 32.226 32.500 -0.003 0.000 0.714 46 K HN 0.544 nan 8.250 nan 0.000 0.438 47 S N 1.184 116.870 115.700 -0.023 0.000 2.383 47 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 47 S C 1.799 176.388 174.600 -0.018 0.000 1.030 47 S CA 1.239 59.429 58.200 -0.016 0.000 1.002 47 S CB -0.417 62.773 63.200 -0.018 0.000 0.829 47 S HN 0.226 nan 8.310 nan 0.000 0.467 48 N N 1.666 120.347 118.700 -0.031 0.000 2.166 48 N HA 0.060 4.800 4.740 -0.000 0.000 0.186 48 N C 1.758 177.266 175.510 -0.004 0.000 1.019 48 N CA 1.314 54.349 53.050 -0.026 0.000 0.856 48 N CB -0.443 38.017 38.487 -0.045 0.000 0.993 48 N HN 0.439 nan 8.380 nan 0.000 0.426 49 L N 0.293 121.521 121.223 0.009 0.000 2.056 49 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 49 L C 2.504 179.388 176.870 0.022 0.000 1.078 49 L CA 0.809 55.675 54.840 0.043 0.000 0.749 49 L CB -0.412 41.695 42.059 0.079 0.000 0.901 49 L HN 0.225 nan 8.230 nan 0.000 0.433 50 C N -0.709 118.597 119.300 0.009 0.000 2.413 50 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 50 C C 2.818 177.795 174.990 -0.022 0.000 1.265 50 C CA 0.981 59.996 59.018 -0.005 0.000 1.752 50 C CB -0.835 26.903 27.740 -0.003 0.000 1.998 50 C HN 0.467 nan 8.230 nan 0.000 0.489 51 S N 0.733 116.423 115.700 -0.017 0.000 2.603 51 S HA -0.046 4.424 4.470 -0.000 0.000 0.229 51 S C 0.725 175.310 174.600 -0.026 0.000 0.972 51 S CA 0.588 58.776 58.200 -0.021 0.000 0.935 51 S CB -0.696 62.495 63.200 -0.016 0.000 0.769 51 S HN 0.732 nan 8.310 nan 0.000 0.536 52 N N 2.007 120.692 118.700 -0.026 0.000 2.738 52 N HA -0.152 4.588 4.740 -0.000 0.000 0.249 52 N C -1.016 174.491 175.510 -0.005 0.000 1.047 52 N CA 0.338 53.372 53.050 -0.027 0.000 0.707 52 N CB -1.512 36.934 38.487 -0.068 0.000 0.937 52 N HN 0.289 nan 8.380 nan 0.000 0.545 53 N N -0.922 117.782 118.700 0.008 0.000 2.491 53 N HA 0.581 5.321 4.740 -0.000 0.000 0.279 53 N C -0.572 174.957 175.510 0.031 0.000 1.236 53 N CA -0.318 52.737 53.050 0.009 0.000 0.982 53 N CB 1.064 39.549 38.487 -0.003 0.000 1.194 53 N HN -0.005 nan 8.380 nan 0.000 0.582 54 V N 1.559 121.487 119.914 0.023 0.000 2.407 54 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 54 V C -0.538 175.563 176.094 0.011 0.000 1.018 54 V CA -0.673 61.654 62.300 0.045 0.000 0.842 54 V CB 0.989 32.832 31.823 0.033 0.000 0.996 54 V HN 0.390 nan 8.190 nan 0.000 0.426 55 I N 3.972 124.565 120.570 0.039 0.000 2.331 55 I HA 0.477 4.647 4.170 -0.000 0.000 0.292 55 I C 0.166 176.206 176.117 -0.128 0.000 0.998 55 I CA -0.057 61.173 61.300 -0.115 0.000 1.267 55 I CB 1.281 39.206 38.000 -0.125 0.000 1.386 55 I HN 0.679 nan 8.210 nan 0.000 0.476 56 E N 6.133 126.147 120.200 -0.309 0.000 2.199 56 E HA 0.500 4.850 4.350 -0.000 0.000 0.265 56 E C -1.647 174.780 176.600 -0.287 0.000 0.882 56 E CA -0.565 55.740 56.400 -0.159 0.000 0.759 56 E CB 0.954 30.630 29.700 -0.040 0.000 1.148 56 E HN 0.437 nan 8.360 nan 0.000 0.412 57 F N 4.269 124.409 119.950 0.316 0.000 2.359 57 F HA 0.399 4.926 4.527 -0.000 0.000 0.370 57 F C 0.534 176.500 175.800 0.276 0.000 1.077 57 F CA -1.144 57.034 58.000 0.297 0.000 1.136 57 F CB 0.786 40.025 39.000 0.398 0.000 1.387 57 F HN 0.216 nan 8.300 nan 0.000 0.468 58 R N 1.076 121.754 120.500 0.296 0.000 2.566 58 R HA -0.029 4.311 4.340 -0.000 0.000 0.273 58 R C 0.959 177.411 176.300 0.255 0.000 0.981 58 R CA 0.605 56.837 56.100 0.220 0.000 1.091 58 R CB 0.122 30.506 30.300 0.140 0.000 0.924 58 R HN 0.856 nan 8.270 nan 0.000 0.411 59 S N 0.440 116.266 115.700 0.210 0.000 3.361 59 S HA -0.215 4.255 4.470 -0.000 0.000 0.288 59 S C 0.119 174.907 174.600 0.312 0.000 1.269 59 S CA 1.404 59.725 58.200 0.202 0.000 0.976 59 S CB -1.242 62.058 63.200 0.166 0.000 1.162 59 S HN 0.799 nan 8.310 nan 0.000 0.643 60 F N -0.135 119.931 119.950 0.192 0.000 1.975 60 F HA 0.546 5.073 4.527 -0.000 0.000 0.259 60 F C 0.791 176.786 175.800 0.326 0.000 1.011 60 F CA 1.489 59.644 58.000 0.258 0.000 1.196 60 F CB 0.641 39.818 39.000 0.295 0.000 1.427 60 F HN 0.507 nan 8.300 nan 0.000 0.669 61 G N 0.110 109.103 108.800 0.321 0.000 2.321 61 G HA2 0.411 4.371 3.960 -0.000 0.000 0.298 61 G HA3 0.411 4.371 3.960 -0.000 0.000 0.298 61 G C -1.696 173.357 174.900 0.256 0.000 1.385 61 G CA -0.297 44.761 45.100 -0.070 0.000 0.856 61 G HN 0.140 nan 8.290 nan 0.000 0.584 62 T N 0.319 114.805 114.554 -0.113 0.000 2.876 62 T HA 0.698 5.048 4.350 -0.000 0.000 0.289 62 T C -1.202 173.535 174.700 0.063 0.000 1.014 62 T CA -0.182 61.999 62.100 0.135 0.000 0.986 62 T CB 1.191 70.090 68.868 0.051 0.000 1.021 62 T HN 0.374 nan 8.240 nan 0.000 0.458 63 F N 2.401 122.528 119.950 0.295 0.000 2.450 63 F HA 0.639 5.166 4.527 -0.000 0.000 0.332 63 F C 0.727 176.639 175.800 0.187 0.000 1.093 63 F CA -0.784 57.403 58.000 0.311 0.000 1.003 63 F CB 1.526 40.739 39.000 0.354 0.000 1.151 63 F HN 0.622 nan 8.300 nan 0.000 0.474 64 E N -0.154 120.250 120.200 0.340 0.000 2.409 64 E HA 0.568 4.918 4.350 -0.000 0.000 0.280 64 E C -2.210 174.512 176.600 0.203 0.000 1.079 64 E CA -1.068 55.461 56.400 0.214 0.000 0.840 64 E CB 1.852 31.635 29.700 0.139 0.000 1.309 64 E HN 0.236 nan 8.360 nan 0.000 0.447 65 V N 1.216 121.214 119.914 0.140 0.000 2.481 65 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 65 V C -0.064 176.107 176.094 0.129 0.000 1.042 65 V CA -0.419 61.967 62.300 0.143 0.000 0.928 65 V CB 1.141 33.019 31.823 0.091 0.000 0.986 65 V HN 0.532 nan 8.190 nan 0.000 0.462 66 R N 3.149 123.724 120.500 0.125 0.000 2.740 66 R HA 0.553 4.893 4.340 -0.000 0.000 0.282 66 R C -0.813 175.482 176.300 -0.008 0.000 0.969 66 R CA -0.972 55.145 56.100 0.029 0.000 0.918 66 R CB 2.421 32.663 30.300 -0.097 0.000 1.175 66 R HN 0.602 nan 8.270 nan 0.000 0.464 67 K N 2.153 122.486 120.400 -0.112 0.000 2.144 67 K HA 0.377 4.697 4.320 -0.000 0.000 0.270 67 K C -0.169 176.247 176.600 -0.307 0.000 1.005 67 K CA -0.624 55.452 56.287 -0.352 0.000 0.932 67 K CB 0.924 33.249 32.500 -0.291 0.000 1.021 67 K HN 0.205 nan 8.250 nan 0.000 0.462 68 R N 2.244 122.489 120.500 -0.424 0.000 2.514 68 R HA 0.214 4.554 4.340 -0.000 0.000 0.296 68 R C -0.805 175.355 176.300 -0.235 0.000 1.012 68 R CA -0.979 54.915 56.100 -0.344 0.000 0.897 68 R CB 1.482 31.475 30.300 -0.512 0.000 1.184 68 R HN 0.421 nan 8.270 nan 0.000 0.440 69 K N 1.347 121.684 120.400 -0.104 0.000 2.401 69 K HA 0.169 4.489 4.320 -0.000 0.000 0.278 69 K C 0.833 177.457 176.600 0.040 0.000 1.018 69 K CA 0.109 56.377 56.287 -0.032 0.000 0.981 69 K CB 0.809 33.294 32.500 -0.023 0.000 0.933 69 K HN 0.779 nan 8.250 nan 0.000 0.477 70 G N 2.401 111.240 108.800 0.066 0.000 2.611 70 G HA2 0.348 4.308 3.960 -0.000 0.000 0.273 70 G HA3 0.348 4.308 3.960 -0.000 0.000 0.273 70 G C -0.140 174.790 174.900 0.051 0.000 1.305 70 G CA -0.331 44.820 45.100 0.086 0.000 1.010 70 G HN 0.533 nan 8.290 nan 0.000 0.509 71 R N -1.951 118.575 120.500 0.043 0.000 2.870 71 R HA 0.508 4.848 4.340 -0.000 0.000 0.262 71 R C 0.109 176.435 176.300 0.043 0.000 1.112 71 R CA -0.874 55.249 56.100 0.038 0.000 0.976 71 R CB 1.073 31.392 30.300 0.032 0.000 1.261 71 R HN 0.350 nan 8.270 nan 0.000 0.453 72 L N -0.162 121.099 121.223 0.063 0.000 2.953 72 L HA 0.214 4.554 4.340 -0.000 0.000 0.258 72 L C 1.144 178.112 176.870 0.164 0.000 1.100 72 L CA -0.060 54.837 54.840 0.096 0.000 0.971 72 L CB 0.167 42.278 42.059 0.087 0.000 1.474 72 L HN 0.462 nan 8.230 nan 0.000 0.540 73 N N 1.775 120.554 118.700 0.131 0.000 2.519 73 N HA -0.014 4.726 4.740 -0.000 0.000 0.186 73 N C 0.931 176.371 175.510 -0.116 0.000 1.062 73 N CA 0.641 53.756 53.050 0.108 0.000 0.910 73 N CB -0.097 38.431 38.487 0.069 0.000 0.958 73 N HN 0.238 nan 8.380 nan 0.000 0.445 74 A N 1.411 124.194 122.820 -0.061 0.000 2.613 74 A HA 0.028 4.348 4.320 -0.000 0.000 0.230 74 A C 0.454 177.909 177.584 -0.215 0.000 1.051 74 A CA 0.575 52.550 52.037 -0.103 0.000 0.754 74 A CB 0.182 19.155 19.000 -0.046 0.000 0.979 74 A HN 0.249 nan 8.150 nan 0.000 0.510 75 R N 1.276 121.658 120.500 -0.198 0.000 2.750 75 R HA 0.294 4.634 4.340 -0.000 0.000 0.281 75 R C -0.699 175.531 176.300 -0.118 0.000 0.972 75 R CA -0.974 54.991 56.100 -0.224 0.000 0.912 75 R CB 1.362 31.508 30.300 -0.257 0.000 1.187 75 R HN 0.787 nan 8.270 nan 0.000 0.464 76 N N 3.374 122.020 118.700 -0.091 0.000 2.439 76 N HA 0.104 4.843 4.740 -0.000 0.000 0.243 76 N C -1.924 173.557 175.510 -0.048 0.000 1.088 76 N CA -1.961 51.058 53.050 -0.051 0.000 0.940 76 N CB 1.177 39.646 38.487 -0.029 0.000 1.180 76 N HN 0.265 nan 8.380 nan 0.000 0.505 77 P HA -0.235 nan 4.420 nan 0.000 0.219 77 P C 0.882 178.166 177.300 -0.027 0.000 1.153 77 P CA 1.712 64.790 63.100 -0.037 0.000 0.865 77 P CB 0.392 32.074 31.700 -0.029 0.000 0.788 78 Q N -1.579 118.208 119.800 -0.021 0.000 1.990 78 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 78 Q C 2.157 178.151 176.000 -0.010 0.000 0.980 78 Q CA 2.159 57.954 55.803 -0.013 0.000 0.832 78 Q CB -0.767 27.964 28.738 -0.010 0.000 0.897 78 Q HN 0.376 nan 8.270 nan 0.000 0.427 79 T N -4.509 110.040 114.554 -0.009 0.000 3.014 79 T HA 0.319 4.669 4.350 -0.000 0.000 0.250 79 T C 1.409 176.111 174.700 0.004 0.000 1.060 79 T CA 0.573 62.674 62.100 0.001 0.000 1.040 79 T CB 0.803 69.675 68.868 0.006 0.000 0.971 79 T HN 0.477 nan 8.240 nan 0.000 0.497 80 G N 1.628 110.420 108.800 -0.014 0.000 2.176 80 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.253 80 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.253 80 G C -0.196 174.708 174.900 0.007 0.000 0.979 80 G CA 0.066 45.154 45.100 -0.021 0.000 0.641 80 G HN 0.684 nan 8.290 nan 0.000 0.530 81 E N 0.347 120.565 120.200 0.031 0.000 2.417 81 E HA 0.261 4.611 4.350 -0.000 0.000 0.261 81 E C -0.158 176.490 176.600 0.081 0.000 1.000 81 E CA -0.389 56.064 56.400 0.089 0.000 0.919 81 E CB 0.346 30.080 29.700 0.057 0.000 0.955 81 E HN 0.371 nan 8.360 nan 0.000 0.455 82 Y N 1.767 122.066 120.300 -0.002 0.000 2.620 82 Y HA 0.051 4.600 4.550 -0.000 0.000 0.330 82 Y C 0.546 176.444 175.900 -0.003 0.000 1.186 82 Y CA 0.111 58.209 58.100 -0.002 0.000 1.467 82 Y CB 0.407 38.866 38.460 -0.001 0.000 1.262 82 Y HN 0.253 nan 8.280 nan 0.000 0.550 83 V N 5.059 124.998 119.914 0.043 0.000 2.815 83 V HA 0.530 4.650 4.120 -0.000 0.000 0.314 83 V C -0.867 175.245 176.094 0.031 0.000 1.064 83 V CA -1.199 61.117 62.300 0.027 0.000 0.952 83 V CB 1.901 33.717 31.823 -0.013 0.000 1.020 83 V HN 0.764 nan 8.190 nan 0.000 0.439 84 K N 3.840 124.254 120.400 0.025 0.000 2.159 84 K HA 0.748 5.067 4.320 -0.000 0.000 0.266 84 K C -1.727 174.871 176.600 -0.004 0.000 0.975 84 K CA -0.578 55.722 56.287 0.021 0.000 0.865 84 K CB 1.862 34.377 32.500 0.025 0.000 1.087 84 K HN 0.612 nan 8.250 nan 0.000 0.446 85 V N 5.780 125.691 119.914 -0.005 0.000 2.531 85 V HA 0.327 4.447 4.120 -0.000 0.000 0.301 85 V C -0.185 175.906 176.094 -0.005 0.000 1.034 85 V CA -0.924 61.356 62.300 -0.034 0.000 0.865 85 V CB 1.592 33.390 31.823 -0.042 0.000 0.995 85 V HN 0.743 nan 8.190 nan 0.000 0.424 86 L N 2.558 123.770 121.223 -0.018 0.000 2.439 86 L HA 0.436 4.776 4.340 -0.000 0.000 0.261 86 L C -0.000 176.943 176.870 0.122 0.000 1.153 86 L CA -0.685 54.174 54.840 0.032 0.000 0.808 86 L CB 0.660 42.733 42.059 0.023 0.000 1.126 86 L HN 0.596 nan 8.230 nan 0.000 0.460 87 D N 0.625 121.091 120.400 0.110 0.000 2.450 87 D HA 0.177 4.817 4.640 -0.000 0.000 0.247 87 D C -0.023 176.368 176.300 0.153 0.000 1.162 87 D CA 0.503 54.570 54.000 0.111 0.000 0.879 87 D CB 0.317 41.125 40.800 0.012 0.000 1.163 87 D HN 0.422 nan 8.370 nan 0.000 0.472 88 H N 0.042 119.054 119.070 -0.096 0.000 3.220 88 H HA 0.497 5.053 4.556 -0.000 0.000 0.299 88 H C -0.683 174.508 175.328 -0.229 0.000 1.604 88 H CA -0.788 55.217 56.048 -0.072 0.000 1.260 88 H CB 0.969 30.737 29.762 0.010 0.000 1.846 88 H HN 0.376 nan 8.280 nan 0.000 0.632 89 H N -0.798 118.275 119.070 0.005 0.000 2.679 89 H HA 0.620 5.176 4.556 -0.000 0.000 0.367 89 H C -0.884 174.451 175.328 0.011 0.000 1.162 89 H CA -0.751 55.266 56.048 -0.053 0.000 1.181 89 H CB 3.151 32.924 29.762 0.017 0.000 1.693 89 H HN 0.328 nan 8.280 nan 0.000 0.538 90 V N 0.640 120.633 119.914 0.132 0.000 3.007 90 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 90 V C -0.845 175.362 176.094 0.188 0.000 1.120 90 V CA -0.671 61.721 62.300 0.153 0.000 0.980 90 V CB 1.958 33.849 31.823 0.114 0.000 1.033 90 V HN 0.952 nan 8.190 nan 0.000 0.429 91 A N 4.767 127.705 122.820 0.195 0.000 2.362 91 A HA 0.646 4.966 4.320 -0.000 0.000 0.276 91 A C -1.215 176.532 177.584 0.272 0.000 1.153 91 A CA 0.010 52.185 52.037 0.231 0.000 0.813 91 A CB -0.037 19.090 19.000 0.212 0.000 1.081 91 A HN 1.096 nan 8.150 nan 0.000 0.507 92 Y N 2.265 122.650 120.300 0.143 0.000 2.391 92 Y HA 0.546 5.096 4.550 -0.000 0.000 0.341 92 Y C -1.208 174.733 175.900 0.068 0.000 0.965 92 Y CA -1.123 57.032 58.100 0.092 0.000 1.067 92 Y CB 1.520 40.003 38.460 0.039 0.000 1.199 92 Y HN 0.658 nan 8.280 nan 0.000 0.450 93 F N 7.320 126.952 119.950 -0.530 0.000 2.404 93 F HA 0.548 5.075 4.527 -0.000 0.000 0.354 93 F C -0.760 174.728 175.800 -0.520 0.000 1.122 93 F CA -0.763 56.882 58.000 -0.592 0.000 1.080 93 F CB 0.617 39.227 39.000 -0.650 0.000 1.131 93 F HN 0.441 nan 8.300 nan 0.000 0.471 94 R N 8.233 128.195 120.500 -0.895 0.000 2.287 94 R HA 0.380 4.720 4.340 -0.000 0.000 0.316 94 R C -2.834 172.913 176.300 -0.921 0.000 1.050 94 R CA -2.240 53.510 56.100 -0.583 0.000 0.983 94 R CB 0.762 31.014 30.300 -0.080 0.000 1.140 94 R HN 0.418 nan 8.270 nan 0.000 0.528 95 P HA -0.092 nan 4.420 nan 0.000 0.263 95 P C -0.090 177.023 177.300 -0.312 0.000 1.162 95 P CA 0.588 63.317 63.100 -0.619 0.000 0.758 95 P CB 0.562 32.103 31.700 -0.265 0.000 0.773 96 G N 2.188 110.865 108.800 -0.204 0.000 2.477 96 G HA2 0.174 4.134 3.960 -0.000 0.000 0.304 96 G HA3 0.174 4.134 3.960 -0.000 0.000 0.304 96 G C 0.803 175.699 174.900 -0.007 0.000 1.175 96 G CA -0.573 44.496 45.100 -0.053 0.000 0.907 96 G HN 0.437 nan 8.290 nan 0.000 0.509 97 K N -0.397 120.012 120.400 0.014 0.000 2.001 97 K HA -0.255 4.065 4.320 -0.000 0.000 0.223 97 K C 1.949 178.569 176.600 0.033 0.000 1.055 97 K CA 2.505 58.801 56.287 0.015 0.000 0.965 97 K CB -0.343 32.166 32.500 0.015 0.000 0.730 97 K HN 0.572 nan 8.250 nan 0.000 0.449 98 D N 0.045 120.480 120.400 0.058 0.000 2.127 98 D HA -0.225 4.415 4.640 -0.000 0.000 0.190 98 D C 1.976 178.322 176.300 0.077 0.000 1.000 98 D CA 1.618 55.661 54.000 0.073 0.000 0.839 98 D CB -0.223 40.638 40.800 0.103 0.000 0.955 98 D HN 0.220 nan 8.370 nan 0.000 0.446 99 L N 1.011 122.281 121.223 0.079 0.000 1.989 99 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 99 L C 2.242 179.150 176.870 0.063 0.000 1.071 99 L CA 2.095 56.971 54.840 0.061 0.000 0.749 99 L CB -0.820 41.230 42.059 -0.014 0.000 0.890 99 L HN 0.035 nan 8.230 nan 0.000 0.431 100 K N -0.680 119.751 120.400 0.051 0.000 2.152 100 K HA -0.205 4.115 4.320 -0.000 0.000 0.206 100 K C 1.794 178.493 176.600 0.166 0.000 1.048 100 K CA 1.896 58.245 56.287 0.103 0.000 0.933 100 K CB -0.082 32.465 32.500 0.078 0.000 0.721 100 K HN 0.567 nan 8.250 nan 0.000 0.447 101 E N -0.336 119.923 120.200 0.098 0.000 2.250 101 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 101 E C 1.946 178.615 176.600 0.115 0.000 0.986 101 E CA 0.316 56.766 56.400 0.082 0.000 0.849 101 E CB 0.195 29.899 29.700 0.007 0.000 0.797 101 E HN 0.279 nan 8.360 nan 0.000 0.482 102 R N 0.374 120.934 120.500 0.101 0.000 2.236 102 R HA 0.024 4.364 4.340 -0.000 0.000 0.208 102 R C 1.914 178.278 176.300 0.106 0.000 1.036 102 R CA 0.418 56.573 56.100 0.093 0.000 1.001 102 R CB 0.296 30.644 30.300 0.079 0.000 0.896 102 R HN 0.000 nan 8.270 nan 0.000 0.464 103 V N -0.341 119.649 119.914 0.126 0.000 3.431 103 V HA -0.085 4.035 4.120 -0.000 0.000 0.253 103 V C 1.741 177.914 176.094 0.132 0.000 1.184 103 V CA 0.207 62.569 62.300 0.103 0.000 1.104 103 V CB -0.204 31.662 31.823 0.071 0.000 0.799 103 V HN 0.474 nan 8.190 nan 0.000 0.462 104 W N 2.071 123.371 121.300 0.001 0.000 2.292 104 W HA -0.166 4.494 4.660 0.000 0.000 0.330 104 W C 1.370 177.889 176.519 0.001 0.000 1.264 104 W CA 2.112 59.456 57.345 -0.001 0.000 1.235 104 W CB -0.591 28.868 29.460 -0.001 0.000 1.164 104 W HN 0.332 nan 8.180 nan 0.000 0.461 105 G N 1.379 110.370 108.800 0.319 0.000 2.807 105 G HA2 0.433 4.393 3.960 -0.000 0.000 0.316 105 G HA3 0.433 4.393 3.960 -0.000 0.000 0.316 105 G C -1.003 173.948 174.900 0.085 0.000 0.900 105 G CA -0.501 44.708 45.100 0.181 0.000 1.499 105 G HN 0.068 nan 8.290 nan 0.000 0.484 106 I N 1.086 121.671 120.570 0.025 0.000 2.569 106 I HA 0.509 4.679 4.170 -0.000 0.000 0.296 106 I C 0.788 176.903 176.117 -0.003 0.000 1.028 106 I CA -0.971 60.337 61.300 0.013 0.000 1.082 106 I CB 2.037 40.037 38.000 0.001 0.000 1.264 106 I HN 0.474 nan 8.210 nan 0.000 0.429 107 K N 0.000 120.402 120.400 0.004 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 107 K CB 0.000 nan 32.500 nan 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543