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_G 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 0.000 177.584 177.584 -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 0.970 121.370 120.400 -0.000 0.000 2.790 3 K HA 0.339 4.659 4.320 0.000 0.000 0.253 3 K C -1.057 175.544 176.600 0.001 0.000 1.082 3 K CA 0.048 56.335 56.287 0.000 0.000 1.067 3 K CB 1.487 33.988 32.500 0.001 0.000 1.284 3 K HN 0.415 nan 8.250 nan 0.000 0.529 4 E N 4.184 124.384 120.200 0.000 0.000 2.133 4 E HA 0.331 4.681 4.350 0.000 0.000 0.274 4 E C -1.491 175.109 176.600 0.001 0.000 0.930 4 E CA -1.708 54.691 56.400 -0.000 0.000 0.770 4 E CB 0.926 30.625 29.700 -0.002 0.000 1.104 4 E HN 0.295 nan 8.360 nan 0.000 0.403 5 P HA 0.156 nan 4.420 nan 0.000 0.267 5 P C -0.347 176.955 177.300 0.003 0.000 1.289 5 P CA -0.182 62.921 63.100 0.004 0.000 0.866 5 P CB -0.097 31.608 31.700 0.008 0.000 1.309 6 C N 0.662 119.962 119.300 -0.001 0.000 3.044 6 C HA -0.138 4.322 4.460 0.000 0.000 0.280 6 C C 1.771 176.758 174.990 -0.005 0.000 1.109 6 C CA 0.270 59.285 59.018 -0.006 0.000 2.542 6 C CB -2.417 25.319 27.740 -0.007 0.000 1.546 6 C HN 0.340 nan 8.230 nan 0.000 0.467 7 V N 3.034 122.946 119.914 -0.004 0.000 2.809 7 V HA -0.093 4.027 4.120 0.000 0.000 0.256 7 V C 2.150 178.233 176.094 -0.018 0.000 1.080 7 V CA 2.610 64.911 62.300 0.001 0.000 1.102 7 V CB -0.164 31.665 31.823 0.010 0.000 0.705 7 V HN 0.882 nan 8.190 nan 0.000 0.475 8 E N 0.576 120.757 120.200 -0.032 0.000 2.153 8 E HA -0.168 4.182 4.350 0.000 0.000 0.194 8 E C 2.257 178.812 176.600 -0.075 0.000 0.988 8 E CA 1.578 57.943 56.400 -0.059 0.000 0.811 8 E CB -0.186 29.482 29.700 -0.054 0.000 0.746 8 E HN 0.830 nan 8.360 nan 0.000 0.466 9 S N 0.498 116.167 115.700 -0.050 0.000 2.446 9 S HA 0.016 4.486 4.470 0.000 0.000 0.225 9 S C 2.033 176.604 174.600 -0.049 0.000 1.016 9 S CA 0.197 58.369 58.200 -0.048 0.000 0.943 9 S CB -0.224 62.960 63.200 -0.026 0.000 0.786 9 S HN 0.125 nan 8.310 nan 0.000 0.508 10 L N 1.897 123.100 121.223 -0.033 0.000 2.109 10 L HA 0.004 4.344 4.340 0.000 0.000 0.207 10 L C 2.794 179.632 176.870 -0.052 0.000 1.086 10 L CA 1.105 55.943 54.840 -0.004 0.000 0.760 10 L CB -0.801 41.279 42.059 0.035 0.000 0.910 10 L HN 0.393 nan 8.230 nan 0.000 0.437 11 V N -3.445 116.389 119.914 -0.133 0.000 2.667 11 V HA -0.121 3.999 4.120 0.000 0.000 0.252 11 V C 2.525 178.185 176.094 -0.723 0.000 1.065 11 V CA 1.509 63.558 62.300 -0.419 0.000 1.083 11 V CB -0.749 30.960 31.823 -0.192 0.000 0.692 11 V HN 0.502 nan 8.190 nan 0.000 0.468 12 S N -0.294 115.199 115.700 -0.345 0.000 2.453 12 S HA -0.160 4.310 4.470 0.000 0.000 0.231 12 S C 1.903 176.433 174.600 -0.116 0.000 1.005 12 S CA 1.203 59.274 58.200 -0.215 0.000 0.949 12 S CB -0.459 62.663 63.200 -0.129 0.000 0.774 12 S HN 0.725 nan 8.310 nan 0.000 0.510 13 Q N 0.754 120.470 119.800 -0.140 0.000 2.020 13 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 13 Q C 2.116 178.134 176.000 0.030 0.000 0.982 13 Q CA 2.000 57.788 55.803 -0.025 0.000 0.838 13 Q CB -0.511 28.239 28.738 0.020 0.000 0.899 13 Q HN 1.018 nan 8.270 nan 0.000 0.423 14 Y N -2.233 118.122 120.300 0.091 0.000 2.509 14 Y HA -0.039 4.511 4.550 -0.000 0.000 0.293 14 Y C 1.784 177.746 175.900 0.103 0.000 1.133 14 Y CA 0.109 58.253 58.100 0.074 0.000 1.283 14 Y CB -0.486 38.007 38.460 0.056 0.000 1.001 14 Y HN 0.024 nan 8.280 nan 0.000 0.555 15 F N 1.772 121.604 119.950 -0.197 0.000 2.206 15 F HA -0.097 4.430 4.527 0.000 0.000 0.298 15 F C 2.171 177.968 175.800 -0.005 0.000 1.090 15 F CA 1.456 59.408 58.000 -0.080 0.000 1.323 15 F CB -0.084 38.792 39.000 -0.206 0.000 1.028 15 F HN 0.058 nan 8.300 nan 0.000 0.492 16 Q N -0.780 119.061 119.800 0.068 0.000 2.230 16 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 16 Q C 1.942 177.937 176.000 -0.008 0.000 0.963 16 Q CA 1.712 57.524 55.803 0.015 0.000 0.866 16 Q CB -0.163 28.607 28.738 0.053 0.000 0.931 16 Q HN 0.337 nan 8.270 nan 0.000 0.452 17 T N 0.328 114.899 114.554 0.029 0.000 2.812 17 T HA -0.095 4.255 4.350 0.000 0.000 0.264 17 T C 1.821 176.536 174.700 0.025 0.000 1.042 17 T CA 0.988 63.113 62.100 0.042 0.000 1.140 17 T CB -0.159 68.757 68.868 0.079 0.000 0.870 17 T HN 0.111 nan 8.240 nan 0.000 0.445 18 V N 1.480 121.388 119.914 -0.011 0.000 2.970 18 V HA -0.099 4.021 4.120 0.000 0.000 0.260 18 V C 2.253 178.333 176.094 -0.024 0.000 1.100 18 V CA 1.645 63.931 62.300 -0.023 0.000 1.122 18 V CB -0.847 30.931 31.823 -0.074 0.000 0.721 18 V HN 0.523 nan 8.190 nan 0.000 0.483 19 T N -0.154 114.327 114.554 -0.121 0.000 2.857 19 T HA -0.107 4.243 4.350 0.000 0.000 0.266 19 T C 1.530 176.214 174.700 -0.026 0.000 1.048 19 T CA 1.458 63.486 62.100 -0.120 0.000 1.139 19 T CB -0.285 68.496 68.868 -0.145 0.000 0.874 19 T HN 0.550 nan 8.240 nan 0.000 0.455 20 D N 0.375 120.779 120.400 0.006 0.000 2.218 20 D HA -0.083 4.557 4.640 0.000 0.000 0.204 20 D C 1.679 178.010 176.300 0.051 0.000 0.976 20 D CA 0.753 54.766 54.000 0.022 0.000 0.853 20 D CB -0.244 40.575 40.800 0.031 0.000 0.939 20 D HN 0.428 nan 8.370 nan 0.000 0.481 21 Y N 1.838 122.111 120.300 -0.045 0.000 2.181 21 Y HA -0.123 4.427 4.550 0.000 0.000 0.288 21 Y C 2.331 178.210 175.900 -0.036 0.000 1.146 21 Y CA 1.916 59.994 58.100 -0.036 0.000 1.164 21 Y CB -0.563 37.873 38.460 -0.040 0.000 0.982 21 Y HN -0.070 nan 8.280 nan 0.000 0.515 22 G N -0.067 108.642 108.800 -0.151 0.000 2.448 22 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 22 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 22 G C 1.633 176.431 174.900 -0.169 0.000 1.135 22 G CA 0.663 45.626 45.100 -0.228 0.000 0.784 22 G HN 0.408 nan 8.290 nan 0.000 0.543 23 K N 0.493 120.831 120.400 -0.103 0.000 2.103 23 K HA -0.018 4.302 4.320 0.000 0.000 0.204 23 K C 1.950 178.502 176.600 -0.080 0.000 1.052 23 K CA 1.144 57.388 56.287 -0.071 0.000 0.945 23 K CB -0.030 32.448 32.500 -0.038 0.000 0.722 23 K HN 0.148 nan 8.250 nan 0.000 0.443 24 D N 1.214 121.558 120.400 -0.093 0.000 2.144 24 D HA -0.125 4.515 4.640 0.000 0.000 0.199 24 D C 1.954 178.185 176.300 -0.116 0.000 0.984 24 D CA 1.046 54.997 54.000 -0.082 0.000 0.834 24 D CB -0.024 40.743 40.800 -0.055 0.000 0.955 24 D HN 0.161 nan 8.370 nan 0.000 0.465 25 L N 0.326 121.429 121.223 -0.201 0.000 2.156 25 L HA -0.041 4.299 4.340 0.000 0.000 0.208 25 L C 2.589 179.386 176.870 -0.121 0.000 1.095 25 L CA 0.452 55.176 54.840 -0.194 0.000 0.770 25 L CB -0.281 41.592 42.059 -0.308 0.000 0.914 25 L HN 0.013 nan 8.230 nan 0.000 0.439 26 M N -0.004 119.531 119.600 -0.109 0.000 2.175 26 M HA -0.200 4.280 4.480 0.000 0.000 0.264 26 M C 1.999 178.269 176.300 -0.050 0.000 1.063 26 M CA 1.721 56.978 55.300 -0.070 0.000 1.119 26 M CB 0.035 32.599 32.600 -0.061 0.000 1.377 26 M HN 0.202 nan 8.290 nan 0.000 0.415 27 E N 0.089 120.260 120.200 -0.049 0.000 2.150 27 E HA -0.185 4.165 4.350 0.000 0.000 0.193 27 E C 1.747 178.330 176.600 -0.029 0.000 0.985 27 E CA 1.072 57.452 56.400 -0.032 0.000 0.814 27 E CB -0.005 29.678 29.700 -0.028 0.000 0.752 27 E HN 0.560 nan 8.360 nan 0.000 0.466 28 K N 0.350 120.727 120.400 -0.038 0.000 2.288 28 K HA -0.045 4.275 4.320 0.000 0.000 0.201 28 K C 1.862 178.446 176.600 -0.027 0.000 1.048 28 K CA 0.605 56.873 56.287 -0.031 0.000 0.956 28 K CB 0.309 32.784 32.500 -0.040 0.000 0.746 28 K HN -0.008 nan 8.250 nan 0.000 0.461 29 V N 1.119 121.014 119.914 -0.031 0.000 2.725 29 V HA -0.086 4.034 4.120 0.000 0.000 0.247 29 V C 1.696 177.781 176.094 -0.014 0.000 1.058 29 V CA 1.213 63.499 62.300 -0.024 0.000 1.080 29 V CB -0.127 31.678 31.823 -0.029 0.000 0.713 29 V HN 0.190 nan 8.190 nan 0.000 0.465 30 K N 1.061 121.452 120.400 -0.014 0.000 2.228 30 K HA -0.068 4.252 4.320 0.000 0.000 0.202 30 K C 2.370 178.970 176.600 0.000 0.000 1.051 30 K CA 1.365 57.648 56.287 -0.006 0.000 0.960 30 K CB -0.154 32.341 32.500 -0.008 0.000 0.743 30 K HN 0.619 nan 8.250 nan 0.000 0.458 31 S N 1.591 117.289 115.700 -0.002 0.000 2.355 31 S HA -0.050 4.420 4.470 0.000 0.000 0.222 31 S C -0.710 173.895 174.600 0.009 0.000 1.031 31 S CA 0.686 58.889 58.200 0.004 0.000 0.993 31 S CB -1.342 61.859 63.200 0.001 0.000 0.859 31 S HN 0.133 nan 8.310 nan 0.000 0.453 32 P HA 0.023 nan 4.420 nan 0.000 0.225 32 P C 1.011 178.318 177.300 0.012 0.000 1.156 32 P CA 0.922 64.026 63.100 0.007 0.000 0.787 32 P CB -0.051 31.649 31.700 0.001 0.000 0.802 33 E N 0.084 120.291 120.200 0.013 0.000 2.072 33 E HA -0.088 4.262 4.350 0.000 0.000 0.191 33 E C 2.209 178.830 176.600 0.034 0.000 0.985 33 E CA 0.958 57.369 56.400 0.019 0.000 0.801 33 E CB -0.413 29.295 29.700 0.015 0.000 0.750 33 E HN 0.281 nan 8.360 nan 0.000 0.452 34 L N 0.527 121.773 121.223 0.038 0.000 2.068 34 L HA -0.081 4.259 4.340 0.000 0.000 0.204 34 L C 1.030 177.944 176.870 0.074 0.000 1.076 34 L CA 0.631 55.508 54.840 0.062 0.000 0.753 34 L CB -0.139 41.949 42.059 0.049 0.000 0.910 34 L HN -0.016 nan 8.230 nan 0.000 0.439 35 Q N 0.972 120.801 119.800 0.048 0.000 2.431 35 Q HA 0.436 4.776 4.340 0.000 0.000 0.234 35 Q C -0.321 175.693 176.000 0.024 0.000 1.203 35 Q CA -0.294 55.534 55.803 0.041 0.000 0.902 35 Q CB 0.700 29.455 28.738 0.028 0.000 1.455 35 Q HN 0.356 nan 8.270 nan 0.000 0.515 36 A N 1.465 124.296 122.820 0.018 0.000 2.507 36 A HA 0.291 4.611 4.320 0.000 0.000 0.284 36 A C 0.585 178.142 177.584 -0.044 0.000 1.281 36 A CA -0.603 51.428 52.037 -0.010 0.000 0.744 36 A CB 0.939 19.934 19.000 -0.009 0.000 1.332 36 A HN 0.557 nan 8.150 nan 0.000 0.454 37 E N -0.343 119.823 120.200 -0.056 0.000 2.204 37 E HA -0.151 4.199 4.350 0.000 0.000 0.195 37 E C 1.876 178.392 176.600 -0.141 0.000 0.990 37 E CA 1.449 57.805 56.400 -0.074 0.000 0.821 37 E CB -0.211 29.458 29.700 -0.052 0.000 0.750 37 E HN 0.664 nan 8.360 nan 0.000 0.477 38 A N 1.284 123.975 122.820 -0.215 0.000 2.024 38 A HA -0.171 4.149 4.320 0.000 0.000 0.220 38 A C 2.065 179.143 177.584 -0.843 0.000 1.164 38 A CA 1.344 53.090 52.037 -0.486 0.000 0.643 38 A CB -0.350 18.350 19.000 -0.500 0.000 0.806 38 A HN 0.160 nan 8.150 nan 0.000 0.451 39 K N 0.402 120.543 120.400 -0.431 0.000 2.283 39 K HA -0.110 4.210 4.320 0.000 0.000 0.202 39 K C 2.282 178.838 176.600 -0.074 0.000 1.048 39 K CA 1.281 57.472 56.287 -0.161 0.000 0.948 39 K CB -0.147 32.394 32.500 0.068 0.000 0.742 39 K HN 0.719 nan 8.250 nan 0.000 0.458 40 S N -0.117 115.515 115.700 -0.113 0.000 2.382 40 S HA -0.189 4.281 4.470 0.000 0.000 0.228 40 S C 1.895 176.454 174.600 -0.069 0.000 1.027 40 S CA 0.802 58.956 58.200 -0.076 0.000 0.991 40 S CB -0.476 62.667 63.200 -0.096 0.000 0.823 40 S HN 0.385 nan 8.310 nan 0.000 0.469 41 Y N 0.297 120.507 120.300 -0.151 0.000 2.490 41 Y HA 0.291 4.841 4.550 0.000 0.000 0.285 41 Y C 1.718 177.658 175.900 0.066 0.000 1.117 41 Y CA 0.241 58.296 58.100 -0.075 0.000 1.262 41 Y CB -0.004 38.384 38.460 -0.120 0.000 1.043 41 Y HN 0.257 nan 8.280 nan 0.000 0.553 42 F N 0.197 120.252 119.950 0.175 0.000 2.293 42 F HA -0.212 4.315 4.527 0.000 0.000 0.300 42 F C 1.898 177.745 175.800 0.077 0.000 1.086 42 F CA 0.859 58.921 58.000 0.104 0.000 1.375 42 F CB 0.050 39.087 39.000 0.062 0.000 1.045 42 F HN 0.178 nan 8.300 nan 0.000 0.516 43 E N 0.306 120.649 120.200 0.238 0.000 2.086 43 E HA -0.166 4.184 4.350 0.000 0.000 0.190 43 E C 1.967 178.625 176.600 0.097 0.000 0.975 43 E CA 0.506 56.983 56.400 0.128 0.000 0.813 43 E CB -0.096 29.647 29.700 0.071 0.000 0.768 43 E HN 0.266 nan 8.360 nan 0.000 0.457 44 K N 1.216 121.667 120.400 0.085 0.000 2.148 44 K HA -0.124 4.196 4.320 0.000 0.000 0.204 44 K C 2.263 178.947 176.600 0.139 0.000 1.050 44 K CA 1.473 57.790 56.287 0.051 0.000 0.942 44 K CB 0.041 32.476 32.500 -0.109 0.000 0.724 44 K HN 0.081 nan 8.250 nan 0.000 0.446 45 S N 0.676 116.515 115.700 0.232 0.000 2.402 45 S HA -0.115 4.356 4.470 0.000 0.000 0.229 45 S C 1.656 176.325 174.600 0.116 0.000 1.021 45 S CA 0.939 59.258 58.200 0.198 0.000 0.974 45 S CB -0.146 63.186 63.200 0.219 0.000 0.800 45 S HN 0.303 nan 8.310 nan 0.000 0.484 46 K N 1.151 121.611 120.400 0.101 0.000 2.217 46 K HA 0.062 4.382 4.320 0.000 0.000 0.202 46 K C 1.571 178.200 176.600 0.048 0.000 1.051 46 K CA 1.058 57.382 56.287 0.061 0.000 0.952 46 K CB -0.092 32.440 32.500 0.054 0.000 0.736 46 K HN 0.547 nan 8.250 nan 0.000 0.453 47 E N 0.634 120.866 120.200 0.052 0.000 2.463 47 E HA -0.075 4.275 4.350 0.000 0.000 0.191 47 E C 1.087 177.709 176.600 0.037 0.000 1.083 47 E CA 0.302 56.723 56.400 0.035 0.000 0.872 47 E CB 0.279 29.994 29.700 0.024 0.000 0.966 47 E HN 0.334 nan 8.360 nan 0.000 0.491 48 Q N -0.536 119.293 119.800 0.048 0.000 2.422 48 Q HA 0.161 4.501 4.340 0.000 0.000 0.255 48 Q C 1.946 177.967 176.000 0.035 0.000 0.864 48 Q CA -0.044 55.786 55.803 0.045 0.000 0.968 48 Q CB 0.458 29.235 28.738 0.064 0.000 1.130 48 Q HN 0.219 nan 8.270 nan 0.000 0.556 49 L N 0.492 121.736 121.223 0.035 0.000 2.127 49 L HA -0.039 4.301 4.340 0.000 0.000 0.203 49 L C 1.933 178.814 176.870 0.019 0.000 1.080 49 L CA 1.155 56.011 54.840 0.025 0.000 0.768 49 L CB 0.026 42.099 42.059 0.024 0.000 0.924 49 L HN 0.169 nan 8.230 nan 0.000 0.444 50 T N 1.033 115.598 114.554 0.019 0.000 2.701 50 T HA -0.056 4.294 4.350 0.000 0.000 0.263 50 T C -0.854 173.853 174.700 0.011 0.000 1.040 50 T CA 1.507 63.615 62.100 0.014 0.000 1.147 50 T CB -1.234 67.642 68.868 0.014 0.000 0.865 50 T HN 0.379 nan 8.240 nan 0.000 0.426 51 P HA 0.052 nan 4.420 nan 0.000 0.234 51 P C 1.546 178.850 177.300 0.006 0.000 1.167 51 P CA 0.512 63.616 63.100 0.007 0.000 0.763 51 P CB -0.120 31.584 31.700 0.007 0.000 0.835 52 L N -0.015 121.214 121.223 0.010 0.000 2.083 52 L HA -0.104 4.236 4.340 0.000 0.000 0.209 52 L C 2.357 179.232 176.870 0.008 0.000 1.083 52 L CA 1.715 56.561 54.840 0.011 0.000 0.752 52 L CB -0.966 41.102 42.059 0.015 0.000 0.899 52 L HN -0.158 nan 8.230 nan 0.000 0.433 53 I N -1.135 119.439 120.570 0.008 0.000 2.406 53 I HA -0.172 3.999 4.170 0.000 0.000 0.249 53 I C 1.819 177.937 176.117 0.001 0.000 1.122 53 I CA 0.658 61.962 61.300 0.007 0.000 1.431 53 I CB -0.263 37.741 38.000 0.007 0.000 1.087 53 I HN 0.080 nan 8.210 nan 0.000 0.424 54 K N 0.862 121.261 120.400 -0.002 0.000 2.486 54 K HA -0.035 4.285 4.320 0.000 0.000 0.194 54 K C 1.838 178.429 176.600 -0.016 0.000 1.033 54 K CA 0.381 56.664 56.287 -0.008 0.000 1.004 54 K CB -0.150 32.347 32.500 -0.006 0.000 0.798 54 K HN -0.006 nan 8.250 nan 0.000 0.495 55 K N 0.611 121.002 120.400 -0.013 0.000 2.362 55 K HA 0.044 4.364 4.320 0.000 0.000 0.200 55 K C 1.491 178.066 176.600 -0.041 0.000 1.046 55 K CA 0.866 57.140 56.287 -0.021 0.000 0.952 55 K CB 0.025 32.519 32.500 -0.009 0.000 0.753 55 K HN 0.143 nan 8.250 nan 0.000 0.466 56 A N 0.320 123.118 122.820 -0.037 0.000 2.121 56 A HA -0.023 4.297 4.320 0.000 0.000 0.218 56 A C 2.210 179.737 177.584 -0.095 0.000 1.154 56 A CA 1.485 53.486 52.037 -0.060 0.000 0.679 56 A CB -0.642 18.343 19.000 -0.024 0.000 0.795 56 A HN 0.412 nan 8.150 nan 0.000 0.458 57 G N -1.287 107.472 108.800 -0.069 0.000 2.432 57 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 57 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 57 G C 1.534 176.374 174.900 -0.100 0.000 1.135 57 G CA 1.615 46.673 45.100 -0.070 0.000 0.767 57 G HN 0.479 nan 8.290 nan 0.000 0.550 58 T N -0.128 114.359 114.554 -0.111 0.000 3.081 58 T HA 0.146 4.496 4.350 0.000 0.000 0.250 58 T C 1.876 176.442 174.700 -0.224 0.000 1.100 58 T CA 1.417 63.442 62.100 -0.125 0.000 1.038 58 T CB 0.018 68.838 68.868 -0.081 0.000 0.962 58 T HN 0.726 nan 8.240 nan 0.000 0.516 59 E N -0.322 119.676 120.200 -0.337 0.000 3.249 59 E HA 0.221 4.571 4.350 0.000 0.000 0.184 59 E C 2.020 177.872 176.600 -1.247 0.000 1.163 59 E CA -0.275 55.690 56.400 -0.725 0.000 1.353 59 E CB -0.541 28.895 29.700 -0.440 0.000 1.466 59 E HN 0.266 nan 8.360 nan 0.000 0.502 60 L N 1.783 122.628 121.223 -0.631 0.000 2.079 60 L HA -0.126 4.214 4.340 0.000 0.000 0.210 60 L C 2.568 179.352 176.870 -0.143 0.000 1.081 60 L CA 0.925 55.599 54.840 -0.276 0.000 0.752 60 L CB -0.372 41.684 42.059 -0.006 0.000 0.896 60 L HN 0.102 nan 8.230 nan 0.000 0.433 61 V N -0.128 119.692 119.914 -0.157 0.000 2.427 61 V HA -0.213 3.907 4.120 0.000 0.000 0.248 61 V C 1.890 177.957 176.094 -0.046 0.000 1.051 61 V CA 1.736 64.001 62.300 -0.059 0.000 1.048 61 V CB -0.690 31.100 31.823 -0.055 0.000 0.666 61 V HN 0.482 nan 8.190 nan 0.000 0.456 62 N N -0.015 118.591 118.700 -0.157 0.000 2.459 62 N HA -0.004 4.736 4.740 0.000 0.000 0.181 62 N C 1.286 176.893 175.510 0.162 0.000 1.046 62 N CA 0.899 53.913 53.050 -0.061 0.000 0.904 62 N CB -0.368 38.032 38.487 -0.145 0.000 0.964 62 N HN 0.538 nan 8.380 nan 0.000 0.444 63 F N -0.387 119.636 119.950 0.122 0.000 2.795 63 F HA 0.096 4.623 4.527 0.000 0.000 0.303 63 F C 0.784 176.611 175.800 0.045 0.000 1.186 63 F CA -0.268 57.866 58.000 0.223 0.000 1.415 63 F CB 0.257 39.380 39.000 0.206 0.000 1.106 63 F HN 0.018 nan 8.300 nan 0.000 0.558 64 L N -1.678 119.675 121.223 0.216 0.000 2.701 64 L HA 0.081 4.421 4.340 0.000 0.000 0.238 64 L C 2.141 179.058 176.870 0.079 0.000 1.106 64 L CA 0.592 55.538 54.840 0.176 0.000 0.898 64 L CB -0.115 42.041 42.059 0.162 0.000 1.188 64 L HN -0.067 nan 8.230 nan 0.000 0.508 65 S N -0.454 115.299 115.700 0.089 0.000 2.377 65 S HA -0.167 4.303 4.470 0.000 0.000 0.223 65 S C 2.195 176.839 174.600 0.073 0.000 1.030 65 S CA 1.222 59.473 58.200 0.085 0.000 0.970 65 S CB -0.172 63.090 63.200 0.104 0.000 0.830 65 S HN 0.563 nan 8.310 nan 0.000 0.473 66 Y N -0.512 119.771 120.300 -0.027 0.000 2.352 66 Y HA 0.179 4.729 4.550 0.000 0.000 0.292 66 Y C 1.749 177.634 175.900 -0.025 0.000 1.136 66 Y CA 0.747 58.805 58.100 -0.070 0.000 1.227 66 Y CB -0.949 37.417 38.460 -0.157 0.000 0.991 66 Y HN 0.266 nan 8.280 nan 0.000 0.545 67 F N 0.318 119.897 119.950 -0.618 0.000 2.216 67 F HA -0.171 4.356 4.527 0.000 0.000 0.300 67 F C 2.172 177.869 175.800 -0.171 0.000 1.085 67 F CA 0.925 58.651 58.000 -0.457 0.000 1.326 67 F CB -0.053 38.678 39.000 -0.448 0.000 1.027 67 F HN 0.008 nan 8.300 nan 0.000 0.497 68 V N -0.383 119.576 119.914 0.076 0.000 2.591 68 V HA -0.196 3.924 4.120 0.000 0.000 0.249 68 V C 1.888 178.015 176.094 0.055 0.000 1.053 68 V CA 1.489 63.823 62.300 0.057 0.000 1.068 68 V CB -0.559 31.291 31.823 0.046 0.000 0.689 68 V HN 0.309 nan 8.190 nan 0.000 0.462 69 E N 0.247 120.486 120.200 0.065 0.000 2.017 69 E HA -0.247 4.103 4.350 0.000 0.000 0.193 69 E C 2.070 178.710 176.600 0.066 0.000 0.997 69 E CA 1.502 57.942 56.400 0.067 0.000 0.804 69 E CB -0.210 29.541 29.700 0.085 0.000 0.757 69 E HN 0.384 nan 8.360 nan 0.000 0.448 70 L N 0.093 121.368 121.223 0.086 0.000 2.418 70 L HA 0.096 4.436 4.340 0.000 0.000 0.218 70 L C 1.800 178.710 176.870 0.067 0.000 1.125 70 L CA 1.121 56.009 54.840 0.081 0.000 0.835 70 L CB 0.142 42.266 42.059 0.107 0.000 0.953 70 L HN 0.086 nan 8.230 nan 0.000 0.454 71 G N -2.597 106.243 108.800 0.066 0.000 3.141 71 G HA2 0.112 4.072 3.960 0.000 0.000 0.218 71 G HA3 0.112 4.072 3.960 0.000 0.000 0.218 71 G C 0.825 175.740 174.900 0.025 0.000 1.170 71 G CA 0.780 45.904 45.100 0.040 0.000 0.769 71 G HN 0.398 nan 8.290 nan 0.000 0.546 72 T N -1.095 113.476 114.554 0.029 0.000 3.434 72 T HA 0.034 4.384 4.350 0.000 0.000 0.279 72 T C 2.070 176.782 174.700 0.021 0.000 0.955 72 T CA -0.100 62.013 62.100 0.021 0.000 1.048 72 T CB 0.103 68.983 68.868 0.020 0.000 1.186 72 T HN 0.126 nan 8.240 nan 0.000 0.485 73 Q N 1.150 120.966 119.800 0.026 0.000 2.030 73 Q HA -0.063 4.277 4.340 0.000 0.000 0.204 73 Q C -0.643 175.370 176.000 0.021 0.000 0.986 73 Q CA 1.822 57.639 55.803 0.024 0.000 0.843 73 Q CB -1.180 27.574 28.738 0.028 0.000 0.904 73 Q HN 0.416 nan 8.270 nan 0.000 0.420 74 P HA -0.072 nan 4.420 nan 0.000 0.220 74 P C -0.237 177.072 177.300 0.016 0.000 1.148 74 P CA 1.110 64.222 63.100 0.021 0.000 0.803 74 P CB 0.017 31.732 31.700 0.025 0.000 0.782 75 A N 0.000 122.829 122.820 0.015 0.000 0.000 75 A HA 0.000 4.320 4.320 0.000 0.000 0.000 75 A CA 0.000 52.044 52.037 0.011 0.000 0.000 75 A CB 0.000 19.006 19.000 0.009 0.000 0.000 75 A HN 0.000 nan 8.150 nan 0.000 0.000