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 1l6l_1_Y DATA FIRST_RESID 2 DATA SEQUENCE AKEPCVESLV SQYFQTVTDY GKDLMEKVKS PELQAEAKSY FEKSKEQLTP DATA SEQUENCE LIKKAGTELV NFLSYFVELG TQPA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.583 177.584 -0.001 0.000 0.000 2 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 2 A CB 0.000 19.000 19.000 -0.001 0.000 0.000 3 K N 2.329 122.729 120.400 -0.000 0.000 2.149 3 K HA -0.014 4.306 4.320 0.000 0.000 0.244 3 K C 0.048 176.648 176.600 0.000 0.000 1.369 3 K CA 1.073 57.360 56.287 0.000 0.000 1.368 3 K CB -0.669 31.831 32.500 0.001 0.000 0.757 3 K HN 0.551 nan 8.250 nan 0.000 0.494 4 E N 4.518 124.717 120.200 -0.001 0.000 2.257 4 E HA 0.038 4.388 4.350 0.000 0.000 0.278 4 E C -1.545 175.054 176.600 -0.001 0.000 1.049 4 E CA -1.556 54.843 56.400 -0.002 0.000 0.876 4 E CB 0.813 30.511 29.700 -0.004 0.000 1.035 4 E HN 0.349 nan 8.360 nan 0.000 0.419 5 P HA 0.035 nan 4.420 nan 0.000 0.249 5 P C 0.322 177.623 177.300 0.002 0.000 1.229 5 P CA -0.230 62.873 63.100 0.004 0.000 0.788 5 P CB -0.172 31.532 31.700 0.007 0.000 1.072 6 C N 0.043 119.340 119.300 -0.004 0.000 4.350 6 C HA -0.153 4.307 4.460 0.000 0.000 0.302 6 C C 1.920 176.903 174.990 -0.011 0.000 1.390 6 C CA 0.370 59.382 59.018 -0.009 0.000 2.016 6 C CB -2.701 25.034 27.740 -0.008 0.000 1.271 6 C HN 0.314 nan 8.230 nan 0.000 0.760 7 V N 0.514 120.424 119.914 -0.008 0.000 2.469 7 V HA -0.196 3.924 4.120 0.000 0.000 0.251 7 V C 2.263 178.341 176.094 -0.026 0.000 1.064 7 V CA 2.793 65.091 62.300 -0.004 0.000 1.066 7 V CB -0.257 31.569 31.823 0.005 0.000 0.667 7 V HN 0.838 nan 8.190 nan 0.000 0.461 8 E N 0.342 120.517 120.200 -0.040 0.000 2.153 8 E HA -0.172 4.178 4.350 0.000 0.000 0.194 8 E C 2.245 178.790 176.600 -0.091 0.000 0.988 8 E CA 1.580 57.938 56.400 -0.070 0.000 0.811 8 E CB -0.186 29.475 29.700 -0.064 0.000 0.746 8 E HN 0.856 nan 8.360 nan 0.000 0.466 9 S N 0.172 115.833 115.700 -0.064 0.000 2.478 9 S HA 0.059 4.529 4.470 0.000 0.000 0.222 9 S C 2.005 176.568 174.600 -0.062 0.000 1.008 9 S CA -0.015 58.148 58.200 -0.062 0.000 0.928 9 S CB -0.153 63.025 63.200 -0.037 0.000 0.781 9 S HN 0.118 nan 8.310 nan 0.000 0.518 10 L N 1.940 123.137 121.223 -0.043 0.000 2.072 10 L HA 0.003 4.343 4.340 0.000 0.000 0.205 10 L C 2.781 179.616 176.870 -0.059 0.000 1.079 10 L CA 1.249 56.081 54.840 -0.013 0.000 0.752 10 L CB -0.772 41.303 42.059 0.027 0.000 0.906 10 L HN 0.410 nan 8.230 nan 0.000 0.436 11 V N -3.593 116.242 119.914 -0.130 0.000 2.719 11 V HA -0.098 4.022 4.120 0.000 0.000 0.252 11 V C 2.461 178.120 176.094 -0.726 0.000 1.065 11 V CA 1.410 63.478 62.300 -0.387 0.000 1.086 11 V CB -0.595 31.140 31.823 -0.146 0.000 0.700 11 V HN 0.493 nan 8.190 nan 0.000 0.467 12 S N -0.505 114.979 115.700 -0.360 0.000 2.522 12 S HA -0.104 4.366 4.470 0.000 0.000 0.227 12 S C 1.837 176.361 174.600 -0.127 0.000 0.986 12 S CA 1.019 59.072 58.200 -0.245 0.000 0.929 12 S CB -0.364 62.730 63.200 -0.176 0.000 0.769 12 S HN 0.728 nan 8.310 nan 0.000 0.529 13 Q N 0.723 120.424 119.800 -0.164 0.000 1.990 13 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 13 Q C 2.060 178.072 176.000 0.020 0.000 0.980 13 Q CA 1.942 57.723 55.803 -0.035 0.000 0.832 13 Q CB -0.498 28.250 28.738 0.017 0.000 0.897 13 Q HN 1.012 nan 8.270 nan 0.000 0.427 14 Y N -2.019 118.337 120.300 0.093 0.000 2.509 14 Y HA -0.046 4.504 4.550 0.000 0.000 0.293 14 Y C 1.791 177.750 175.900 0.100 0.000 1.133 14 Y CA 0.083 58.227 58.100 0.073 0.000 1.283 14 Y CB -0.510 37.981 38.460 0.051 0.000 1.001 14 Y HN 0.036 nan 8.280 nan 0.000 0.555 15 F N 1.875 121.694 119.950 -0.218 0.000 2.163 15 F HA -0.116 4.411 4.527 0.000 0.000 0.297 15 F C 2.174 177.969 175.800 -0.008 0.000 1.094 15 F CA 1.625 59.568 58.000 -0.094 0.000 1.290 15 F CB -0.174 38.701 39.000 -0.207 0.000 1.017 15 F HN 0.051 nan 8.300 nan 0.000 0.483 16 Q N -0.670 119.191 119.800 0.101 0.000 2.230 16 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 16 Q C 1.956 177.958 176.000 0.004 0.000 0.963 16 Q CA 1.754 57.582 55.803 0.040 0.000 0.866 16 Q CB -0.212 28.573 28.738 0.078 0.000 0.931 16 Q HN 0.363 nan 8.270 nan 0.000 0.452 17 T N 0.274 114.851 114.554 0.037 0.000 2.777 17 T HA -0.098 4.252 4.350 0.000 0.000 0.266 17 T C 1.824 176.546 174.700 0.037 0.000 1.040 17 T CA 1.021 63.151 62.100 0.051 0.000 1.141 17 T CB -0.175 68.745 68.868 0.086 0.000 0.868 17 T HN 0.117 nan 8.240 nan 0.000 0.444 18 V N 1.420 121.334 119.914 -0.000 0.000 2.970 18 V HA -0.095 4.025 4.120 0.000 0.000 0.260 18 V C 2.261 178.359 176.094 0.007 0.000 1.100 18 V CA 1.649 63.947 62.300 -0.004 0.000 1.122 18 V CB -0.816 30.967 31.823 -0.067 0.000 0.721 18 V HN 0.521 nan 8.190 nan 0.000 0.483 19 T N -0.178 114.309 114.554 -0.112 0.000 2.896 19 T HA -0.096 4.254 4.350 0.000 0.000 0.263 19 T C 1.525 176.209 174.700 -0.026 0.000 1.050 19 T CA 1.415 63.444 62.100 -0.119 0.000 1.140 19 T CB -0.269 68.506 68.868 -0.155 0.000 0.877 19 T HN 0.538 nan 8.240 nan 0.000 0.457 20 D N 0.448 120.853 120.400 0.009 0.000 2.219 20 D HA -0.078 4.562 4.640 0.000 0.000 0.205 20 D C 1.682 178.010 176.300 0.046 0.000 0.970 20 D CA 0.765 54.778 54.000 0.023 0.000 0.851 20 D CB -0.271 40.550 40.800 0.034 0.000 0.943 20 D HN 0.462 nan 8.370 nan 0.000 0.488 21 Y N 1.718 121.992 120.300 -0.044 0.000 2.181 21 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 21 Y C 2.293 178.171 175.900 -0.036 0.000 1.146 21 Y CA 1.935 60.013 58.100 -0.036 0.000 1.164 21 Y CB -0.542 37.894 38.460 -0.040 0.000 0.982 21 Y HN -0.078 nan 8.280 nan 0.000 0.515 22 G N 0.130 108.804 108.800 -0.209 0.000 2.421 22 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 22 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 22 G C 1.615 176.396 174.900 -0.197 0.000 1.143 22 G CA 0.671 45.599 45.100 -0.287 0.000 0.784 22 G HN 0.417 nan 8.290 nan 0.000 0.541 23 K N 0.478 120.807 120.400 -0.118 0.000 2.103 23 K HA -0.019 4.301 4.320 0.000 0.000 0.204 23 K C 1.941 178.490 176.600 -0.086 0.000 1.052 23 K CA 1.136 57.376 56.287 -0.078 0.000 0.945 23 K CB -0.021 32.455 32.500 -0.041 0.000 0.722 23 K HN 0.146 nan 8.250 nan 0.000 0.443 24 D N 1.193 121.534 120.400 -0.100 0.000 2.144 24 D HA -0.122 4.518 4.640 0.000 0.000 0.200 24 D C 1.945 178.175 176.300 -0.117 0.000 0.978 24 D CA 1.029 54.980 54.000 -0.083 0.000 0.833 24 D CB -0.022 40.747 40.800 -0.052 0.000 0.961 24 D HN 0.159 nan 8.370 nan 0.000 0.470 25 L N 0.330 121.429 121.223 -0.207 0.000 2.156 25 L HA -0.041 4.299 4.340 0.000 0.000 0.208 25 L C 2.588 179.383 176.870 -0.125 0.000 1.095 25 L CA 0.457 55.178 54.840 -0.198 0.000 0.770 25 L CB -0.288 41.580 42.059 -0.318 0.000 0.914 25 L HN 0.015 nan 8.230 nan 0.000 0.439 26 M N 0.042 119.574 119.600 -0.114 0.000 2.159 26 M HA -0.212 4.268 4.480 0.000 0.000 0.263 26 M C 2.008 178.277 176.300 -0.052 0.000 1.063 26 M CA 1.759 57.015 55.300 -0.074 0.000 1.110 26 M CB 0.015 32.576 32.600 -0.064 0.000 1.374 26 M HN 0.207 nan 8.290 nan 0.000 0.411 27 E N 0.075 120.245 120.200 -0.050 0.000 2.150 27 E HA -0.188 4.162 4.350 0.000 0.000 0.193 27 E C 1.779 178.362 176.600 -0.029 0.000 0.985 27 E CA 1.103 57.483 56.400 -0.032 0.000 0.814 27 E CB -0.017 29.667 29.700 -0.028 0.000 0.752 27 E HN 0.569 nan 8.360 nan 0.000 0.466 28 K N 0.368 120.745 120.400 -0.039 0.000 2.288 28 K HA -0.044 4.276 4.320 0.000 0.000 0.201 28 K C 1.908 178.492 176.600 -0.027 0.000 1.048 28 K CA 0.636 56.904 56.287 -0.032 0.000 0.956 28 K CB 0.281 32.757 32.500 -0.040 0.000 0.746 28 K HN -0.011 nan 8.250 nan 0.000 0.461 29 V N 1.264 121.159 119.914 -0.032 0.000 2.878 29 V HA -0.098 4.022 4.120 0.000 0.000 0.250 29 V C 1.686 177.771 176.094 -0.015 0.000 1.075 29 V CA 1.292 63.577 62.300 -0.025 0.000 1.096 29 V CB -0.163 31.641 31.823 -0.031 0.000 0.724 29 V HN 0.203 nan 8.190 nan 0.000 0.467 30 K N 0.963 121.354 120.400 -0.015 0.000 2.296 30 K HA -0.052 4.268 4.320 0.000 0.000 0.200 30 K C 2.355 178.955 176.600 0.000 0.000 1.048 30 K CA 1.270 57.553 56.287 -0.006 0.000 0.966 30 K CB -0.126 32.369 32.500 -0.008 0.000 0.754 30 K HN 0.617 nan 8.250 nan 0.000 0.466 31 S N 1.617 117.316 115.700 -0.002 0.000 2.368 31 S HA -0.047 4.423 4.470 0.000 0.000 0.224 31 S C -0.682 173.923 174.600 0.007 0.000 1.029 31 S CA 0.661 58.863 58.200 0.003 0.000 0.988 31 S CB -1.276 61.924 63.200 -0.000 0.000 0.838 31 S HN 0.130 nan 8.310 nan 0.000 0.462 32 P HA 0.035 nan 4.420 nan 0.000 0.225 32 P C 1.032 178.337 177.300 0.009 0.000 1.156 32 P CA 0.907 64.009 63.100 0.004 0.000 0.787 32 P CB -0.044 31.656 31.700 -0.001 0.000 0.802 33 E N 0.068 120.275 120.200 0.011 0.000 2.072 33 E HA -0.087 4.263 4.350 0.000 0.000 0.191 33 E C 2.211 178.831 176.600 0.033 0.000 0.985 33 E CA 0.969 57.380 56.400 0.018 0.000 0.801 33 E CB -0.390 29.319 29.700 0.015 0.000 0.750 33 E HN 0.280 nan 8.360 nan 0.000 0.452 34 L N 0.485 121.730 121.223 0.037 0.000 2.084 34 L HA -0.065 4.275 4.340 0.000 0.000 0.202 34 L C 1.029 177.938 176.870 0.066 0.000 1.074 34 L CA 0.592 55.468 54.840 0.061 0.000 0.757 34 L CB -0.131 41.959 42.059 0.052 0.000 0.918 34 L HN -0.017 nan 8.230 nan 0.000 0.444 35 Q N 0.897 120.722 119.800 0.041 0.000 2.381 35 Q HA 0.451 4.791 4.340 0.000 0.000 0.243 35 Q C -0.352 175.655 176.000 0.012 0.000 1.154 35 Q CA -0.232 55.589 55.803 0.030 0.000 0.899 35 Q CB 0.766 29.517 28.738 0.021 0.000 1.396 35 Q HN 0.371 nan 8.270 nan 0.000 0.485 36 A N 1.567 124.387 122.820 -0.001 0.000 2.583 36 A HA 0.258 4.578 4.320 0.000 0.000 0.299 36 A C 0.527 178.076 177.584 -0.059 0.000 1.258 36 A CA -0.582 51.441 52.037 -0.023 0.000 0.682 36 A CB 0.772 19.762 19.000 -0.016 0.000 1.332 36 A HN 0.557 nan 8.150 nan 0.000 0.485 37 E N -0.301 119.860 120.200 -0.065 0.000 2.153 37 E HA -0.157 4.193 4.350 0.000 0.000 0.194 37 E C 1.858 178.365 176.600 -0.154 0.000 0.988 37 E CA 1.563 57.913 56.400 -0.083 0.000 0.811 37 E CB -0.229 29.439 29.700 -0.053 0.000 0.746 37 E HN 0.672 nan 8.360 nan 0.000 0.466 38 A N 1.341 124.027 122.820 -0.222 0.000 2.024 38 A HA -0.177 4.143 4.320 0.000 0.000 0.220 38 A C 2.078 179.082 177.584 -0.967 0.000 1.164 38 A CA 1.449 53.184 52.037 -0.503 0.000 0.643 38 A CB -0.340 18.406 19.000 -0.424 0.000 0.806 38 A HN 0.184 nan 8.150 nan 0.000 0.451 39 K N 0.373 120.468 120.400 -0.508 0.000 2.211 39 K HA -0.107 4.213 4.320 0.000 0.000 0.203 39 K C 2.331 178.841 176.600 -0.150 0.000 1.050 39 K CA 1.336 57.465 56.287 -0.263 0.000 0.945 39 K CB -0.166 32.337 32.500 0.005 0.000 0.732 39 K HN 0.696 nan 8.250 nan 0.000 0.451 40 S N 0.119 115.720 115.700 -0.165 0.000 2.382 40 S HA -0.191 4.279 4.470 0.000 0.000 0.228 40 S C 1.914 176.439 174.600 -0.125 0.000 1.027 40 S CA 0.864 58.988 58.200 -0.126 0.000 0.991 40 S CB -0.537 62.572 63.200 -0.151 0.000 0.823 40 S HN 0.359 nan 8.310 nan 0.000 0.469 41 Y N 0.378 120.572 120.300 -0.176 0.000 2.475 41 Y HA 0.276 4.826 4.550 0.000 0.000 0.289 41 Y C 1.732 177.672 175.900 0.067 0.000 1.121 41 Y CA 0.380 58.429 58.100 -0.084 0.000 1.257 41 Y CB -0.077 38.312 38.460 -0.119 0.000 1.026 41 Y HN 0.273 nan 8.280 nan 0.000 0.555 42 F N 0.011 120.055 119.950 0.156 0.000 2.365 42 F HA -0.185 4.342 4.527 0.000 0.000 0.300 42 F C 1.838 177.678 175.800 0.066 0.000 1.090 42 F CA 0.674 58.729 58.000 0.092 0.000 1.408 42 F CB 0.050 39.085 39.000 0.057 0.000 1.060 42 F HN 0.185 nan 8.300 nan 0.000 0.534 43 E N 0.152 120.485 120.200 0.222 0.000 2.122 43 E HA -0.101 4.249 4.350 0.000 0.000 0.190 43 E C 2.010 178.668 176.600 0.096 0.000 0.977 43 E CA 0.357 56.829 56.400 0.120 0.000 0.820 43 E CB 0.026 29.763 29.700 0.060 0.000 0.770 43 E HN 0.131 nan 8.360 nan 0.000 0.462 44 K N 0.917 121.374 120.400 0.095 0.000 2.147 44 K HA -0.079 4.241 4.320 0.000 0.000 0.205 44 K C 2.321 179.006 176.600 0.142 0.000 1.049 44 K CA 1.338 57.677 56.287 0.087 0.000 0.936 44 K CB -0.389 32.132 32.500 0.036 0.000 0.722 44 K HN 0.132 nan 8.250 nan 0.000 0.446 45 S N 0.901 116.717 115.700 0.194 0.000 2.423 45 S HA -0.068 4.402 4.470 0.000 0.000 0.231 45 S C 1.752 176.408 174.600 0.094 0.000 1.014 45 S CA 0.845 59.136 58.200 0.152 0.000 0.965 45 S CB -0.068 63.233 63.200 0.169 0.000 0.785 45 S HN 0.272 nan 8.310 nan 0.000 0.495 46 K N 1.005 121.456 120.400 0.086 0.000 2.305 46 K HA 0.122 4.442 4.320 0.000 0.000 0.199 46 K C 1.558 178.185 176.600 0.043 0.000 1.047 46 K CA 0.805 57.125 56.287 0.054 0.000 0.976 46 K CB -0.029 32.500 32.500 0.050 0.000 0.765 46 K HN 0.519 nan 8.250 nan 0.000 0.474 47 E N 1.015 121.244 120.200 0.049 0.000 2.512 47 E HA -0.123 4.227 4.350 0.000 0.000 0.195 47 E C 1.367 177.988 176.600 0.035 0.000 1.083 47 E CA 0.459 56.880 56.400 0.035 0.000 0.873 47 E CB 0.219 29.936 29.700 0.029 0.000 0.897 47 E HN 0.419 nan 8.360 nan 0.000 0.514 48 Q N -0.993 118.831 119.800 0.041 0.000 2.171 48 Q HA 0.152 4.492 4.340 0.000 0.000 0.250 48 Q C 1.824 177.840 176.000 0.028 0.000 0.791 48 Q CA -0.140 55.685 55.803 0.036 0.000 0.950 48 Q CB -0.086 28.680 28.738 0.046 0.000 1.151 48 Q HN 0.194 nan 8.270 nan 0.000 0.480 49 L N 1.280 122.520 121.223 0.028 0.000 2.071 49 L HA 0.017 4.358 4.340 0.000 0.000 0.201 49 L C 1.916 178.795 176.870 0.013 0.000 1.076 49 L CA 1.762 56.613 54.840 0.019 0.000 0.755 49 L CB -0.131 41.940 42.059 0.020 0.000 0.915 49 L HN 0.175 nan 8.230 nan 0.000 0.445 50 T N 0.343 114.906 114.554 0.014 0.000 2.737 50 T HA -0.050 4.300 4.350 0.000 0.000 0.265 50 T C -0.816 173.889 174.700 0.009 0.000 1.038 50 T CA 1.326 63.432 62.100 0.010 0.000 1.144 50 T CB -1.141 67.734 68.868 0.011 0.000 0.866 50 T HN 0.271 nan 8.240 nan 0.000 0.434 51 P HA 0.025 nan 4.420 nan 0.000 0.228 51 P C 1.343 178.648 177.300 0.008 0.000 1.151 51 P CA 0.331 63.437 63.100 0.010 0.000 0.770 51 P CB -0.146 31.562 31.700 0.013 0.000 0.786 52 L N -0.587 120.640 121.223 0.007 0.000 2.083 52 L HA -0.123 4.217 4.340 0.000 0.000 0.209 52 L C 1.955 178.824 176.870 -0.002 0.000 1.083 52 L CA 1.827 56.669 54.840 0.004 0.000 0.752 52 L CB -0.882 41.179 42.059 0.004 0.000 0.899 52 L HN -0.077 nan 8.230 nan 0.000 0.433 53 I N -1.058 119.512 120.570 -0.002 0.000 2.439 53 I HA -0.199 3.972 4.170 0.000 0.000 0.251 53 I C 1.929 178.043 176.117 -0.004 0.000 1.139 53 I CA 0.623 61.920 61.300 -0.005 0.000 1.438 53 I CB -0.328 37.669 38.000 -0.004 0.000 1.085 53 I HN 0.110 nan 8.210 nan 0.000 0.427 54 K N 1.255 121.656 120.400 0.001 0.000 2.365 54 K HA -0.057 4.263 4.320 0.000 0.000 0.199 54 K C 1.683 178.285 176.600 0.004 0.000 1.045 54 K CA 0.778 57.067 56.287 0.003 0.000 0.962 54 K CB -0.182 32.322 32.500 0.006 0.000 0.759 54 K HN 0.213 nan 8.250 nan 0.000 0.469 55 K N -0.065 120.335 120.400 0.001 0.000 2.442 55 K HA 0.036 4.357 4.320 0.000 0.000 0.198 55 K C 1.608 178.207 176.600 -0.002 0.000 1.042 55 K CA 0.757 57.045 56.287 0.002 0.000 0.958 55 K CB 0.059 32.559 32.500 0.000 0.000 0.766 55 K HN 0.106 nan 8.250 nan 0.000 0.474 56 A N 0.998 123.814 122.820 -0.008 0.000 2.168 56 A HA -0.002 4.318 4.320 0.000 0.000 0.215 56 A C 2.189 179.776 177.584 0.005 0.000 1.152 56 A CA 1.213 53.241 52.037 -0.015 0.000 0.716 56 A CB -0.582 18.404 19.000 -0.022 0.000 0.794 56 A HN 0.386 nan 8.150 nan 0.000 0.465 57 G N -1.334 107.473 108.800 0.013 0.000 2.448 57 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 57 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 57 G C 1.435 176.355 174.900 0.035 0.000 1.127 57 G CA 1.635 46.748 45.100 0.023 0.000 0.766 57 G HN 0.487 nan 8.290 nan 0.000 0.552 58 T N -1.448 113.128 114.554 0.035 0.000 3.023 58 T HA 0.214 4.564 4.350 0.000 0.000 0.253 58 T C 1.701 176.446 174.700 0.075 0.000 1.038 58 T CA 0.901 63.031 62.100 0.050 0.000 0.962 58 T CB 0.242 69.133 68.868 0.039 0.000 1.018 58 T HN 0.287 nan 8.240 nan 0.000 0.521 59 E N 0.620 120.854 120.200 0.056 0.000 2.101 59 E HA 0.330 4.680 4.350 0.000 0.000 0.194 59 E C 1.910 178.544 176.600 0.057 0.000 0.950 59 E CA 0.401 56.833 56.400 0.054 0.000 0.917 59 E CB -0.490 29.185 29.700 -0.043 0.000 0.963 59 E HN 0.363 nan 8.360 nan 0.000 0.476 60 L N 0.401 121.602 121.223 -0.037 0.000 2.093 60 L HA -0.093 4.247 4.340 0.000 0.000 0.208 60 L C 2.368 179.311 176.870 0.122 0.000 1.085 60 L CA 0.772 55.601 54.840 -0.017 0.000 0.755 60 L CB -0.304 41.727 42.059 -0.047 0.000 0.904 60 L HN 0.104 nan 8.230 nan 0.000 0.435 61 V N -0.013 119.957 119.914 0.093 0.000 2.358 61 V HA -0.231 3.889 4.120 0.000 0.000 0.246 61 V C 1.896 178.063 176.094 0.123 0.000 1.047 61 V CA 1.778 64.135 62.300 0.094 0.000 1.035 61 V CB -0.676 31.183 31.823 0.061 0.000 0.658 61 V HN 0.481 nan 8.190 nan 0.000 0.452 62 N N -0.565 118.226 118.700 0.153 0.000 2.457 62 N HA 0.008 4.748 4.740 0.000 0.000 0.180 62 N C 1.480 177.116 175.510 0.210 0.000 1.050 62 N CA 0.795 53.940 53.050 0.158 0.000 0.906 62 N CB -0.358 38.221 38.487 0.152 0.000 0.968 62 N HN 0.488 nan 8.380 nan 0.000 0.445 63 F N 0.266 120.230 119.950 0.023 0.000 2.128 63 F HA -0.038 4.489 4.527 0.000 0.000 0.295 63 F C 1.446 176.975 175.800 -0.451 0.000 1.100 63 F CA 0.469 58.416 58.000 -0.088 0.000 1.260 63 F CB 0.117 39.148 39.000 0.051 0.000 1.009 63 F HN -0.032 nan 8.300 nan 0.000 0.476 64 L N -0.704 120.594 121.223 0.126 0.000 2.456 64 L HA -0.157 4.183 4.340 0.000 0.000 0.224 64 L C 2.399 179.269 176.870 0.001 0.000 1.148 64 L CA 1.111 56.072 54.840 0.202 0.000 0.825 64 L CB -1.185 40.984 42.059 0.184 0.000 0.937 64 L HN 0.054 nan 8.230 nan 0.000 0.450 65 S N -0.515 115.144 115.700 -0.068 0.000 2.357 65 S HA -0.205 4.265 4.470 0.000 0.000 0.221 65 S C 2.140 176.702 174.600 -0.065 0.000 1.031 65 S CA 1.281 59.463 58.200 -0.030 0.000 0.982 65 S CB -0.255 62.957 63.200 0.020 0.000 0.853 65 S HN 0.634 nan 8.310 nan 0.000 0.458 66 Y N -0.785 119.391 120.300 -0.206 0.000 2.516 66 Y HA 0.276 4.826 4.550 -0.000 0.000 0.291 66 Y C 1.678 177.469 175.900 -0.182 0.000 1.131 66 Y CA 0.378 58.332 58.100 -0.244 0.000 1.281 66 Y CB -0.895 37.339 38.460 -0.378 0.000 1.013 66 Y HN 0.252 nan 8.280 nan 0.000 0.554 67 F N 0.215 119.862 119.950 -0.504 0.000 2.234 67 F HA -0.145 4.382 4.527 0.000 0.000 0.299 67 F C 2.130 177.858 175.800 -0.120 0.000 1.087 67 F CA 0.853 58.656 58.000 -0.328 0.000 1.340 67 F CB -0.074 38.712 39.000 -0.357 0.000 1.031 67 F HN 0.001 nan 8.300 nan 0.000 0.500 68 V N -0.322 119.641 119.914 0.081 0.000 2.591 68 V HA -0.192 3.928 4.120 0.000 0.000 0.249 68 V C 1.919 178.044 176.094 0.050 0.000 1.053 68 V CA 1.486 63.820 62.300 0.057 0.000 1.068 68 V CB -0.540 31.306 31.823 0.038 0.000 0.689 68 V HN 0.311 nan 8.190 nan 0.000 0.462 69 E N 0.172 120.403 120.200 0.052 0.000 2.031 69 E HA -0.214 4.136 4.350 0.000 0.000 0.193 69 E C 1.687 178.319 176.600 0.053 0.000 0.994 69 E CA 1.224 57.653 56.400 0.048 0.000 0.800 69 E CB -0.118 29.612 29.700 0.051 0.000 0.752 69 E HN 0.361 nan 8.360 nan 0.000 0.447 70 L N -0.037 121.233 121.223 0.079 0.000 2.688 70 L HA 0.186 4.526 4.340 0.000 0.000 0.234 70 L C 1.055 177.967 176.870 0.070 0.000 1.192 70 L CA 0.503 55.388 54.840 0.075 0.000 0.984 70 L CB 0.516 42.633 42.059 0.098 0.000 1.232 70 L HN 0.068 nan 8.230 nan 0.000 0.465 71 G N -2.958 105.878 108.800 0.062 0.000 3.342 71 G HA2 0.136 4.096 3.960 0.000 0.000 0.252 71 G HA3 0.136 4.096 3.960 0.000 0.000 0.252 71 G C 0.753 175.670 174.900 0.030 0.000 1.011 71 G CA 0.688 45.816 45.100 0.046 0.000 0.869 71 G HN 0.328 nan 8.290 nan 0.000 0.514 72 T N -0.589 113.983 114.554 0.029 0.000 3.254 72 T HA 0.069 4.419 4.350 0.000 0.000 0.267 72 T C 2.076 176.787 174.700 0.018 0.000 0.946 72 T CA 0.065 62.178 62.100 0.020 0.000 0.991 72 T CB 0.248 69.127 68.868 0.019 0.000 1.205 72 T HN 0.087 nan 8.240 nan 0.000 0.494 73 Q N 1.120 120.932 119.800 0.020 0.000 2.050 73 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 73 Q C -0.487 175.522 176.000 0.015 0.000 0.980 73 Q CA 1.573 57.386 55.803 0.016 0.000 0.840 73 Q CB -0.912 27.836 28.738 0.017 0.000 0.898 73 Q HN 0.456 nan 8.270 nan 0.000 0.424 74 P HA 0.034 nan 4.420 nan 0.000 0.233 74 P C -0.085 177.223 177.300 0.013 0.000 1.167 74 P CA 0.718 63.827 63.100 0.015 0.000 0.770 74 P CB 0.164 31.876 31.700 0.020 0.000 0.837 75 A N 0.000 122.828 122.820 0.013 0.000 0.000 75 A HA 0.000 4.320 4.320 0.000 0.000 0.000 75 A CA 0.000 52.043 52.037 0.011 0.000 0.000 75 A CB 0.000 19.006 19.000 0.011 0.000 0.000 75 A HN 0.000 nan 8.150 nan 0.000 0.000