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 2uug_1_C DATA FIRST_RESID 3 DATA SEQUENCE NLSDIIEKET GKQLVIQESI LMLPEEVEEV IGNKPESDIL VHTAYDESTD DATA SEQUENCE ENVMLLTSDA PEYKPWALVI QDSNGENKIK ML 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.454 175.510 -0.093 0.000 1.280 3 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 3 N CB 0.000 38.442 38.487 -0.075 0.000 1.341 4 L N -0.063 121.068 121.223 -0.155 0.000 2.156 4 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 4 L C 2.606 179.409 176.870 -0.111 0.000 1.095 4 L CA 1.335 56.068 54.840 -0.177 0.000 0.770 4 L CB -0.511 41.341 42.059 -0.345 0.000 0.914 4 L HN 0.687 nan 8.230 nan 0.000 0.439 5 S N -0.140 115.505 115.700 -0.092 0.000 2.382 5 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 5 S C 1.607 176.183 174.600 -0.041 0.000 1.027 5 S CA 1.465 59.631 58.200 -0.056 0.000 0.991 5 S CB -0.190 62.982 63.200 -0.047 0.000 0.823 5 S HN 0.411 nan 8.310 nan 0.000 0.469 6 D N 1.194 121.569 120.400 -0.041 0.000 2.117 6 D HA -0.025 4.615 4.640 -0.000 0.000 0.198 6 D C 1.859 178.144 176.300 -0.025 0.000 0.982 6 D CA 1.040 55.022 54.000 -0.029 0.000 0.828 6 D CB -0.359 40.425 40.800 -0.027 0.000 0.967 6 D HN 0.471 nan 8.370 nan 0.000 0.464 7 I N 0.817 121.370 120.570 -0.029 0.000 2.361 7 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 7 I C 2.372 178.480 176.117 -0.014 0.000 1.133 7 I CA 0.641 61.930 61.300 -0.020 0.000 1.413 7 I CB -0.130 37.858 38.000 -0.020 0.000 1.073 7 I HN -0.033 nan 8.210 nan 0.000 0.424 8 I N 0.534 121.093 120.570 -0.017 0.000 2.286 8 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 8 I C 2.630 178.740 176.117 -0.012 0.000 1.104 8 I CA 1.360 62.654 61.300 -0.009 0.000 1.397 8 I CB -0.261 37.733 38.000 -0.009 0.000 1.072 8 I HN 0.265 nan 8.210 nan 0.000 0.417 9 E N 1.401 121.591 120.200 -0.016 0.000 2.208 9 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 9 E C 2.204 178.796 176.600 -0.014 0.000 0.988 9 E CA 0.843 57.233 56.400 -0.016 0.000 0.828 9 E CB 0.100 29.790 29.700 -0.017 0.000 0.763 9 E HN 0.289 nan 8.360 nan 0.000 0.478 10 K N 0.293 120.685 120.400 -0.013 0.000 2.097 10 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 10 K C 1.542 178.136 176.600 -0.011 0.000 1.050 10 K CA 1.306 57.586 56.287 -0.011 0.000 0.938 10 K CB 0.188 32.682 32.500 -0.011 0.000 0.718 10 K HN 0.087 nan 8.250 nan 0.000 0.442 11 E N -0.524 119.670 120.200 -0.010 0.000 2.307 11 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 11 E C 1.706 178.300 176.600 -0.010 0.000 0.975 11 E CA 1.334 57.728 56.400 -0.010 0.000 0.878 11 E CB 0.746 30.441 29.700 -0.008 0.000 0.845 11 E HN 0.527 nan 8.360 nan 0.000 0.488 12 T N -3.870 110.677 114.554 -0.010 0.000 2.955 12 T HA 0.331 4.681 4.350 -0.000 0.000 0.251 12 T C 1.586 176.278 174.700 -0.014 0.000 1.002 12 T CA 0.721 62.814 62.100 -0.011 0.000 0.970 12 T CB 0.840 69.701 68.868 -0.011 0.000 1.091 12 T HN 0.185 nan 8.240 nan 0.000 0.495 13 G N 2.594 111.385 108.800 -0.014 0.000 2.176 13 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 13 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 13 G C -0.061 174.828 174.900 -0.018 0.000 0.979 13 G CA 0.298 45.389 45.100 -0.015 0.000 0.641 13 G HN 0.951 nan 8.290 nan 0.000 0.530 14 K N 0.522 120.909 120.400 -0.021 0.000 2.185 14 K HA 0.601 4.921 4.320 -0.000 0.000 0.269 14 K C -0.339 176.247 176.600 -0.024 0.000 0.987 14 K CA -0.815 55.456 56.287 -0.026 0.000 0.865 14 K CB 1.522 34.002 32.500 -0.033 0.000 1.090 14 K HN 0.282 nan 8.250 nan 0.000 0.450 15 Q N 3.784 123.569 119.800 -0.025 0.000 2.377 15 Q HA 0.346 4.686 4.340 -0.000 0.000 0.249 15 Q C -0.725 175.261 176.000 -0.024 0.000 1.005 15 Q CA -0.226 55.563 55.803 -0.023 0.000 0.912 15 Q CB 0.662 29.387 28.738 -0.020 0.000 1.223 15 Q HN 0.461 nan 8.270 nan 0.000 0.459 16 L N 1.519 122.730 121.223 -0.020 0.000 2.350 16 L HA 0.682 5.022 4.340 -0.000 0.000 0.260 16 L C -0.277 176.589 176.870 -0.007 0.000 1.015 16 L CA -1.554 53.277 54.840 -0.015 0.000 0.821 16 L CB 1.863 43.913 42.059 -0.014 0.000 1.370 16 L HN 0.284 nan 8.230 nan 0.000 0.416 17 V N -0.802 119.114 119.914 0.003 0.000 2.427 17 V HA 0.494 4.614 4.120 -0.000 0.000 0.286 17 V C 0.053 176.161 176.094 0.023 0.000 1.034 17 V CA -0.621 61.683 62.300 0.007 0.000 0.893 17 V CB 1.423 33.252 31.823 0.009 0.000 0.982 17 V HN 0.528 nan 8.190 nan 0.000 0.452 18 I N 4.443 125.023 120.570 0.018 0.000 2.505 18 I HA 0.122 4.292 4.170 -0.000 0.000 0.287 18 I C 1.364 177.507 176.117 0.043 0.000 1.104 18 I CA 0.355 61.679 61.300 0.039 0.000 1.387 18 I CB 0.983 39.004 38.000 0.035 0.000 1.404 18 I HN 0.826 nan 8.210 nan 0.000 0.528 19 Q N 5.471 125.303 119.800 0.054 0.000 2.250 19 Q HA 0.011 4.351 4.340 -0.000 0.000 0.200 19 Q C -0.065 175.958 176.000 0.038 0.000 0.941 19 Q CA 0.672 56.503 55.803 0.046 0.000 0.872 19 Q CB 0.388 29.158 28.738 0.053 0.000 0.965 19 Q HN 0.752 nan 8.270 nan 0.000 0.480 20 E N -0.928 119.299 120.200 0.045 0.000 2.407 20 E HA 0.497 4.846 4.350 -0.000 0.000 0.279 20 E C -1.414 175.205 176.600 0.032 0.000 1.012 20 E CA -0.818 55.601 56.400 0.032 0.000 0.800 20 E CB 1.698 31.407 29.700 0.015 0.000 1.276 20 E HN -0.249 nan 8.360 nan 0.000 0.452 21 S N 1.915 117.618 115.700 0.005 0.000 2.652 21 S HA 0.325 4.795 4.470 -0.000 0.000 0.252 21 S C -0.588 173.959 174.600 -0.089 0.000 1.219 21 S CA -0.702 57.450 58.200 -0.080 0.000 1.151 21 S CB 0.259 63.436 63.200 -0.038 0.000 1.080 21 S HN 0.396 nan 8.310 nan 0.000 0.481 22 I N 3.471 123.984 120.570 -0.095 0.000 2.325 22 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 22 I C 0.141 176.210 176.117 -0.080 0.000 1.019 22 I CA -0.862 60.399 61.300 -0.065 0.000 1.302 22 I CB 0.555 38.530 38.000 -0.041 0.000 1.401 22 I HN 0.479 nan 8.210 nan 0.000 0.485 23 L N 8.387 129.574 121.223 -0.060 0.000 2.416 23 L HA 0.329 4.668 4.340 -0.000 0.000 0.272 23 L C -0.371 176.468 176.870 -0.052 0.000 1.161 23 L CA 0.828 55.633 54.840 -0.057 0.000 0.845 23 L CB 0.277 42.312 42.059 -0.040 0.000 1.119 23 L HN 0.535 nan 8.230 nan 0.000 0.464 24 M N 5.921 125.485 119.600 -0.061 0.000 2.324 24 M HA 0.375 4.855 4.480 -0.000 0.000 0.288 24 M C -1.086 175.171 176.300 -0.072 0.000 1.097 24 M CA -0.587 54.679 55.300 -0.057 0.000 0.928 24 M CB 2.064 34.635 32.600 -0.048 0.000 1.648 24 M HN 0.459 nan 8.290 nan 0.000 0.460 25 L N 3.121 124.307 121.223 -0.062 0.000 2.452 25 L HA 0.193 4.533 4.340 -0.000 0.000 0.267 25 L C -1.535 175.285 176.870 -0.083 0.000 1.188 25 L CA -1.598 53.200 54.840 -0.069 0.000 0.821 25 L CB 0.056 42.084 42.059 -0.051 0.000 1.102 25 L HN 0.415 nan 8.230 nan 0.000 0.470 26 P HA -0.223 nan 4.420 nan 0.000 0.218 26 P C 0.976 178.233 177.300 -0.072 0.000 1.154 26 P CA 1.362 64.393 63.100 -0.116 0.000 0.872 26 P CB 0.276 31.913 31.700 -0.105 0.000 0.790 27 E N -0.466 119.706 120.200 -0.048 0.000 2.077 27 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 27 E C 1.950 178.539 176.600 -0.019 0.000 0.989 27 E CA 1.191 57.576 56.400 -0.026 0.000 0.800 27 E CB -0.780 28.907 29.700 -0.021 0.000 0.746 27 E HN 0.438 nan 8.360 nan 0.000 0.452 28 E N 0.076 120.261 120.200 -0.025 0.000 2.031 28 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 28 E C 2.109 178.705 176.600 -0.006 0.000 0.994 28 E CA 1.736 58.127 56.400 -0.016 0.000 0.800 28 E CB -0.188 29.499 29.700 -0.022 0.000 0.752 28 E HN 0.331 nan 8.360 nan 0.000 0.447 29 V N -0.789 119.115 119.914 -0.016 0.000 3.380 29 V HA -0.051 4.069 4.120 -0.000 0.000 0.268 29 V C 1.878 177.999 176.094 0.045 0.000 1.168 29 V CA 1.358 63.665 62.300 0.012 0.000 1.156 29 V CB -0.160 31.656 31.823 -0.011 0.000 0.785 29 V HN 0.177 nan 8.190 nan 0.000 0.487 30 E N 1.044 121.258 120.200 0.023 0.000 2.072 30 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 30 E C 2.052 178.686 176.600 0.056 0.000 0.982 30 E CA 1.571 58.000 56.400 0.049 0.000 0.803 30 E CB -0.005 29.710 29.700 0.024 0.000 0.755 30 E HN 0.841 nan 8.360 nan 0.000 0.453 31 E N 0.452 120.674 120.200 0.037 0.000 2.001 31 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 31 E C 2.267 178.892 176.600 0.042 0.000 1.002 31 E CA 1.440 57.860 56.400 0.034 0.000 0.819 31 E CB -0.408 29.305 29.700 0.022 0.000 0.769 31 E HN 0.170 nan 8.360 nan 0.000 0.454 32 V N 1.807 121.748 119.914 0.044 0.000 2.231 32 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 32 V C 2.085 178.218 176.094 0.065 0.000 1.054 32 V CA 1.812 64.141 62.300 0.049 0.000 1.015 32 V CB -0.400 31.451 31.823 0.047 0.000 0.638 32 V HN 0.269 nan 8.190 nan 0.000 0.444 33 I N 1.045 121.674 120.570 0.098 0.000 2.315 33 I HA 0.059 4.229 4.170 -0.000 0.000 0.248 33 I C 1.843 178.018 176.117 0.097 0.000 1.117 33 I CA 1.683 63.058 61.300 0.125 0.000 1.404 33 I CB -1.889 36.262 38.000 0.251 0.000 1.071 33 I HN 0.725 nan 8.210 nan 0.000 0.419 34 G N 2.686 111.545 108.800 0.098 0.000 2.370 34 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.268 34 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.268 34 G C 0.064 175.023 174.900 0.099 0.000 1.122 34 G CA 0.324 45.469 45.100 0.075 0.000 0.963 34 G HN 0.600 nan 8.290 nan 0.000 0.500 35 N N -0.888 117.906 118.700 0.156 0.000 5.094 35 N HA 0.100 4.840 4.740 -0.000 0.000 0.159 35 N C -0.690 174.990 175.510 0.283 0.000 1.016 35 N CA -0.710 52.473 53.050 0.222 0.000 1.158 35 N CB 0.690 39.328 38.487 0.253 0.000 1.540 35 N HN 0.319 nan 8.380 nan 0.000 0.969 36 K N 4.322 124.823 120.400 0.168 0.000 2.312 36 K HA 0.365 4.685 4.320 -0.000 0.000 0.287 36 K C -2.144 174.461 176.600 0.008 0.000 1.062 36 K CA -1.249 55.075 56.287 0.062 0.000 0.934 36 K CB 0.715 33.232 32.500 0.028 0.000 1.027 36 K HN 0.300 nan 8.250 nan 0.000 0.478 37 P HA 0.067 nan 4.420 nan 0.000 0.277 37 P C -0.190 176.948 177.300 -0.270 0.000 1.240 37 P CA -0.161 62.607 63.100 -0.553 0.000 0.798 37 P CB 1.156 32.217 31.700 -1.065 0.000 0.979 38 E N -0.293 119.781 120.200 -0.210 0.000 2.204 38 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 38 E C 0.790 177.316 176.600 -0.123 0.000 0.989 38 E CA 0.827 57.163 56.400 -0.108 0.000 0.824 38 E CB 0.310 29.982 29.700 -0.047 0.000 0.756 38 E HN 0.389 nan 8.360 nan 0.000 0.477 39 S N -0.961 114.630 115.700 -0.183 0.000 2.819 39 S HA 0.163 4.633 4.470 -0.000 0.000 0.299 39 S C -1.748 172.746 174.600 -0.177 0.000 1.192 39 S CA -0.964 57.148 58.200 -0.146 0.000 0.847 39 S CB 0.950 64.082 63.200 -0.113 0.000 1.224 39 S HN -0.090 nan 8.310 nan 0.000 0.537 40 D N 1.889 122.211 120.400 -0.131 0.000 2.424 40 D HA 0.299 4.939 4.640 -0.000 0.000 0.244 40 D C -0.278 175.940 176.300 -0.137 0.000 1.134 40 D CA 0.400 54.327 54.000 -0.122 0.000 0.881 40 D CB 0.236 40.985 40.800 -0.084 0.000 1.191 40 D HN 0.311 nan 8.370 nan 0.000 0.445 41 I N 2.225 122.709 120.570 -0.144 0.000 2.525 41 I HA 0.302 4.472 4.170 -0.000 0.000 0.301 41 I C 0.140 176.207 176.117 -0.082 0.000 0.992 41 I CA -0.681 60.543 61.300 -0.127 0.000 1.162 41 I CB 1.413 39.308 38.000 -0.176 0.000 1.332 41 I HN 0.145 nan 8.210 nan 0.000 0.458 42 L N 5.410 126.595 121.223 -0.064 0.000 2.298 42 L HA 0.393 4.733 4.340 -0.000 0.000 0.284 42 L C -0.396 176.303 176.870 -0.284 0.000 1.013 42 L CA -0.759 53.970 54.840 -0.185 0.000 0.824 42 L CB 1.763 43.695 42.059 -0.212 0.000 1.221 42 L HN 0.220 nan 8.230 nan 0.000 0.418 43 V N 3.456 123.240 119.914 -0.216 0.000 2.338 43 V HA 0.109 4.229 4.120 -0.000 0.000 0.255 43 V C 0.246 176.239 176.094 -0.169 0.000 1.082 43 V CA -0.588 61.642 62.300 -0.117 0.000 0.951 43 V CB -0.324 31.478 31.823 -0.035 0.000 1.102 43 V HN 0.524 nan 8.190 nan 0.000 0.489 44 H N 3.215 122.314 119.070 0.049 0.000 3.015 44 H HA 0.227 4.783 4.556 -0.000 0.000 0.268 44 H C 0.293 175.640 175.328 0.032 0.000 1.113 44 H CA -0.090 55.975 56.048 0.029 0.000 1.479 44 H CB 0.551 30.320 29.762 0.012 0.000 1.493 44 H HN 0.490 nan 8.280 nan 0.000 0.486 45 T N 2.516 117.131 114.554 0.103 0.000 2.795 45 T HA 0.595 4.945 4.350 -0.000 0.000 0.282 45 T C 0.221 174.975 174.700 0.090 0.000 0.980 45 T CA -0.755 61.396 62.100 0.086 0.000 1.012 45 T CB 1.556 70.459 68.868 0.058 0.000 0.936 45 T HN 0.661 nan 8.240 nan 0.000 0.457 46 A N 2.815 125.694 122.820 0.097 0.000 2.414 46 A HA 0.704 5.024 4.320 -0.000 0.000 0.306 46 A C -1.678 175.995 177.584 0.149 0.000 1.054 46 A CA -0.780 51.317 52.037 0.100 0.000 0.724 46 A CB 1.241 20.278 19.000 0.061 0.000 1.267 46 A HN 0.773 nan 8.150 nan 0.000 0.418 47 Y N 1.107 121.414 120.300 0.013 0.000 2.361 47 Y HA 0.584 5.133 4.550 -0.000 0.000 0.332 47 Y C -0.700 175.205 175.900 0.008 0.000 1.101 47 Y CA -0.920 57.186 58.100 0.010 0.000 1.137 47 Y CB 1.767 40.232 38.460 0.009 0.000 1.207 47 Y HN 0.639 nan 8.280 nan 0.000 0.463 48 D N 4.671 124.704 120.400 -0.613 0.000 2.434 48 D HA 0.092 4.732 4.640 -0.000 0.000 0.275 48 D C 0.795 176.646 176.300 -0.748 0.000 1.172 48 D CA -0.256 53.442 54.000 -0.503 0.000 0.916 48 D CB 0.436 41.095 40.800 -0.235 0.000 1.041 48 D HN 0.717 nan 8.370 nan 0.000 0.501 49 E N 1.406 121.086 120.200 -0.866 0.000 2.273 49 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 49 E C 1.217 177.680 176.600 -0.228 0.000 1.002 49 E CA 0.839 56.921 56.400 -0.529 0.000 0.828 49 E CB -0.184 29.414 29.700 -0.170 0.000 0.747 49 E HN 0.307 nan 8.360 nan 0.000 0.491 50 S N 0.616 116.198 115.700 -0.196 0.000 2.383 50 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 50 S C 1.822 176.369 174.600 -0.088 0.000 1.030 50 S CA 2.149 60.283 58.200 -0.109 0.000 1.002 50 S CB -0.354 62.790 63.200 -0.093 0.000 0.829 50 S HN 0.627 nan 8.310 nan 0.000 0.467 51 T N -3.296 111.190 114.554 -0.115 0.000 3.043 51 T HA 0.271 4.621 4.350 -0.000 0.000 0.272 51 T C 0.275 174.948 174.700 -0.044 0.000 0.990 51 T CA 0.669 62.730 62.100 -0.066 0.000 0.897 51 T CB 0.026 68.862 68.868 -0.054 0.000 1.111 51 T HN 0.269 nan 8.240 nan 0.000 0.529 52 D N 1.263 121.615 120.400 -0.080 0.000 2.911 52 D HA -0.163 4.477 4.640 -0.000 0.000 0.227 52 D C -0.278 176.107 176.300 0.142 0.000 1.164 52 D CA 0.977 55.020 54.000 0.072 0.000 0.782 52 D CB -1.243 39.631 40.800 0.123 0.000 1.094 52 D HN 0.796 nan 8.370 nan 0.000 0.425 53 E N -0.293 119.918 120.200 0.019 0.000 2.250 53 E HA 0.453 4.803 4.350 -0.000 0.000 0.269 53 E C -0.032 176.648 176.600 0.132 0.000 1.018 53 E CA -0.927 55.514 56.400 0.067 0.000 0.873 53 E CB 0.754 30.461 29.700 0.011 0.000 1.134 53 E HN 0.112 nan 8.360 nan 0.000 0.403 54 N N 1.035 119.822 118.700 0.144 0.000 2.446 54 N HA 0.222 4.962 4.740 -0.000 0.000 0.265 54 N C -1.356 174.208 175.510 0.091 0.000 0.975 54 N CA -0.263 52.885 53.050 0.162 0.000 0.928 54 N CB 1.804 40.375 38.487 0.140 0.000 1.160 54 N HN 0.107 nan 8.380 nan 0.000 0.495 55 V N 4.086 124.047 119.914 0.078 0.000 2.364 55 V HA 0.404 4.524 4.120 -0.000 0.000 0.272 55 V C 0.260 176.396 176.094 0.071 0.000 1.036 55 V CA -0.270 62.063 62.300 0.056 0.000 0.880 55 V CB 0.779 32.622 31.823 0.034 0.000 0.991 55 V HN 0.525 nan 8.190 nan 0.000 0.460 56 M N 6.066 125.710 119.600 0.073 0.000 2.181 56 M HA 0.489 4.969 4.480 -0.000 0.000 0.323 56 M C -0.889 175.474 176.300 0.105 0.000 1.004 56 M CA -0.214 55.140 55.300 0.089 0.000 0.941 56 M CB 2.058 34.705 32.600 0.078 0.000 1.579 56 M HN 0.411 nan 8.290 nan 0.000 0.427 57 L N 5.124 126.432 121.223 0.142 0.000 2.262 57 L HA 0.491 4.831 4.340 -0.000 0.000 0.288 57 L C -1.563 175.462 176.870 0.257 0.000 1.035 57 L CA -0.891 54.048 54.840 0.164 0.000 0.820 57 L CB 0.855 42.988 42.059 0.123 0.000 1.204 57 L HN 0.621 nan 8.230 nan 0.000 0.424 58 L N 4.805 126.170 121.223 0.236 0.000 2.276 58 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 58 L C 0.666 177.736 176.870 0.333 0.000 1.061 58 L CA 0.129 55.127 54.840 0.264 0.000 0.807 58 L CB 1.577 43.804 42.059 0.280 0.000 1.177 58 L HN 0.628 nan 8.230 nan 0.000 0.429 59 T N -1.378 113.376 114.554 0.333 0.000 2.864 59 T HA 0.739 5.089 4.350 -0.000 0.000 0.289 59 T C 0.156 174.975 174.700 0.199 0.000 1.082 59 T CA -0.562 61.734 62.100 0.327 0.000 1.009 59 T CB 1.385 70.510 68.868 0.430 0.000 1.234 59 T HN 0.523 nan 8.240 nan 0.000 0.526 60 S N 0.422 116.210 115.700 0.147 0.000 2.641 60 S HA 0.352 4.822 4.470 -0.000 0.000 0.261 60 S C 0.099 174.717 174.600 0.029 0.000 1.257 60 S CA -0.599 57.613 58.200 0.019 0.000 0.983 60 S CB 0.029 63.225 63.200 -0.007 0.000 0.990 60 S HN 0.841 nan 8.310 nan 0.000 0.572 61 D N 0.249 120.615 120.400 -0.058 0.000 2.369 61 D HA 0.448 5.088 4.640 -0.000 0.000 0.241 61 D C 0.355 176.475 176.300 -0.299 0.000 1.271 61 D CA 0.128 54.069 54.000 -0.099 0.000 0.942 61 D CB 0.604 41.348 40.800 -0.094 0.000 1.129 61 D HN 0.835 nan 8.370 nan 0.000 0.476 62 A N 0.930 123.520 122.820 -0.383 0.000 2.445 62 A HA 0.314 4.634 4.320 -0.000 0.000 0.242 62 A C -1.560 175.799 177.584 -0.375 0.000 1.075 62 A CA -0.656 50.973 52.037 -0.680 0.000 0.777 62 A CB 0.159 18.972 19.000 -0.312 0.000 1.013 62 A HN 0.559 nan 8.150 nan 0.000 0.493 63 P HA 0.147 nan 4.420 nan 0.000 0.267 63 P C 0.217 177.273 177.300 -0.408 0.000 1.289 63 P CA 0.220 63.056 63.100 -0.440 0.000 0.866 63 P CB 0.668 32.288 31.700 -0.134 0.000 1.309 64 E N 0.077 120.080 120.200 -0.328 0.000 2.028 64 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 64 E C -0.015 176.581 176.600 -0.006 0.000 0.988 64 E CA 0.888 57.214 56.400 -0.123 0.000 0.799 64 E CB -1.035 28.620 29.700 -0.074 0.000 0.755 64 E HN 0.120 nan 8.360 nan 0.000 0.447 65 Y N -0.251 120.081 120.300 0.053 0.000 3.305 65 Y HA -0.260 4.290 4.550 0.000 0.000 0.212 65 Y C -0.368 175.574 175.900 0.071 0.000 1.248 65 Y CA 0.277 58.422 58.100 0.075 0.000 1.359 65 Y CB -2.040 36.442 38.460 0.036 0.000 1.407 65 Y HN -0.078 nan 8.280 nan 0.000 0.572 66 K N 1.124 121.628 120.400 0.174 0.000 2.402 66 K HA 0.132 4.452 4.320 -0.000 0.000 0.285 66 K C -2.208 174.515 176.600 0.205 0.000 1.054 66 K CA -1.408 54.973 56.287 0.157 0.000 1.001 66 K CB 0.400 32.975 32.500 0.126 0.000 0.946 66 K HN 0.045 nan 8.250 nan 0.000 0.473 67 P HA -0.103 nan 4.420 nan 0.000 0.260 67 P C -0.275 177.166 177.300 0.234 0.000 1.185 67 P CA 0.236 63.441 63.100 0.176 0.000 0.763 67 P CB 0.300 32.058 31.700 0.096 0.000 0.776 68 W N 5.082 126.419 121.300 0.062 0.000 2.798 68 W HA 0.507 5.167 4.660 -0.000 0.000 0.260 68 W C 0.057 176.599 176.519 0.038 0.000 1.165 68 W CA 1.082 58.455 57.345 0.047 0.000 1.501 68 W CB 0.488 29.977 29.460 0.049 0.000 1.023 68 W HN 0.387 nan 8.180 nan 0.000 0.615 69 A N 0.093 122.979 122.820 0.110 0.000 2.586 69 A HA 0.570 4.890 4.320 -0.000 0.000 0.290 69 A C -2.447 175.175 177.584 0.062 0.000 1.086 69 A CA -0.619 51.406 52.037 -0.020 0.000 0.665 69 A CB 0.810 19.757 19.000 -0.088 0.000 1.279 69 A HN 0.103 nan 8.150 nan 0.000 0.423 70 L N 0.921 122.157 121.223 0.021 0.000 2.376 70 L HA 0.743 5.083 4.340 -0.000 0.000 0.275 70 L C -1.349 175.541 176.870 0.033 0.000 0.987 70 L CA -0.371 54.492 54.840 0.038 0.000 0.828 70 L CB 1.834 43.904 42.059 0.017 0.000 1.249 70 L HN 0.548 nan 8.230 nan 0.000 0.409 71 V N 6.418 126.363 119.914 0.052 0.000 2.448 71 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 71 V C -0.141 175.979 176.094 0.043 0.000 1.025 71 V CA -0.453 61.875 62.300 0.046 0.000 0.859 71 V CB 1.734 33.594 31.823 0.061 0.000 0.988 71 V HN 0.579 nan 8.190 nan 0.000 0.431 72 I N 4.261 124.851 120.570 0.033 0.000 2.406 72 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 72 I C -0.259 175.879 176.117 0.035 0.000 0.999 72 I CA -0.296 61.024 61.300 0.033 0.000 1.124 72 I CB 1.816 39.829 38.000 0.021 0.000 1.289 72 I HN 0.630 nan 8.210 nan 0.000 0.441 73 Q N 6.187 126.014 119.800 0.045 0.000 2.333 73 Q HA 0.266 4.606 4.340 -0.000 0.000 0.267 73 Q C -1.205 174.826 176.000 0.052 0.000 1.012 73 Q CA -0.845 54.986 55.803 0.046 0.000 0.824 73 Q CB 1.952 30.720 28.738 0.050 0.000 1.290 73 Q HN 0.713 nan 8.270 nan 0.000 0.449 74 D N 1.357 121.782 120.400 0.042 0.000 2.511 74 D HA 0.101 4.740 4.640 -0.000 0.000 0.276 74 D C 0.113 176.444 176.300 0.052 0.000 1.220 74 D CA -0.451 53.575 54.000 0.044 0.000 1.077 74 D CB 0.549 41.366 40.800 0.028 0.000 1.126 74 D HN 0.459 nan 8.370 nan 0.000 0.583 75 S N -1.258 114.472 115.700 0.049 0.000 2.595 75 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 75 S C 0.656 175.276 174.600 0.033 0.000 0.974 75 S CA 0.282 58.511 58.200 0.049 0.000 0.942 75 S CB -0.792 62.435 63.200 0.045 0.000 0.766 75 S HN 0.471 nan 8.310 nan 0.000 0.536 76 N N 0.152 118.869 118.700 0.028 0.000 2.200 76 N HA 0.291 5.031 4.740 -0.000 0.000 0.224 76 N C 0.825 176.348 175.510 0.020 0.000 1.179 76 N CA 0.135 53.197 53.050 0.021 0.000 0.877 76 N CB 0.938 39.436 38.487 0.017 0.000 1.072 76 N HN 0.322 nan 8.380 nan 0.000 0.519 77 G N 1.350 110.165 108.800 0.025 0.000 2.225 77 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 77 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 77 G C -0.431 174.482 174.900 0.023 0.000 1.024 77 G CA 0.180 45.294 45.100 0.024 0.000 0.784 77 G HN 0.405 nan 8.290 nan 0.000 0.507 78 E N 0.253 120.467 120.200 0.023 0.000 2.134 78 E HA 0.298 4.648 4.350 -0.000 0.000 0.278 78 E C 0.209 176.823 176.600 0.023 0.000 0.959 78 E CA -0.599 55.813 56.400 0.020 0.000 0.783 78 E CB 0.799 30.509 29.700 0.017 0.000 1.095 78 E HN 0.572 nan 8.360 nan 0.000 0.399 79 N N 2.325 121.038 118.700 0.023 0.000 2.513 79 N HA 0.205 4.945 4.740 -0.000 0.000 0.274 79 N C -0.679 174.842 175.510 0.018 0.000 1.189 79 N CA -0.334 52.731 53.050 0.025 0.000 0.975 79 N CB 0.915 39.419 38.487 0.029 0.000 1.157 79 N HN 0.163 nan 8.380 nan 0.000 0.465 80 K N 1.944 122.354 120.400 0.017 0.000 2.579 80 K HA 0.376 4.696 4.320 -0.000 0.000 0.225 80 K C -0.946 175.658 176.600 0.008 0.000 0.992 80 K CA -0.246 56.047 56.287 0.009 0.000 1.018 80 K CB 0.974 33.478 32.500 0.007 0.000 1.249 80 K HN 0.371 nan 8.250 nan 0.000 0.489 81 I N 2.250 122.822 120.570 0.004 0.000 2.474 81 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 81 I C 0.082 176.184 176.117 -0.024 0.000 1.048 81 I CA -0.223 61.075 61.300 -0.004 0.000 1.383 81 I CB 0.789 38.788 38.000 -0.001 0.000 1.412 81 I HN 0.373 nan 8.210 nan 0.000 0.531 82 K N 7.247 127.625 120.400 -0.036 0.000 2.637 82 K HA 0.366 4.686 4.320 -0.000 0.000 0.248 82 K C -0.943 175.601 176.600 -0.094 0.000 0.971 82 K CA -0.735 55.520 56.287 -0.054 0.000 0.858 82 K CB 1.040 33.520 32.500 -0.034 0.000 1.170 82 K HN 0.466 nan 8.250 nan 0.000 0.443 83 M N 4.604 124.120 119.600 -0.140 0.000 2.245 83 M HA 0.178 4.658 4.480 -0.000 0.000 0.344 83 M C 0.052 176.249 176.300 -0.172 0.000 1.170 83 M CA 0.263 55.426 55.300 -0.228 0.000 1.135 83 M CB 0.058 32.503 32.600 -0.258 0.000 1.574 83 M HN 0.590 nan 8.290 nan 0.000 0.452 84 L N 0.000 121.105 121.223 -0.196 0.000 2.949 84 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 84 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 84 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502