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 2q6a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLSFLLTLKR MLRACLRAWK DKEFQVLFVL TILTLISGTI FYSTVEGLRP DATA SEQUENCE IDALYFSVVT LTTVGEGNFS PQTDFGKIFT ILYIFIGIGL VFGFIHKLAV DATA SEQUENCE NVQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.385 176.300 0.141 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 L N 0.984 122.261 121.223 0.091 0.000 2.093 2 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 2 L C 2.347 179.265 176.870 0.080 0.000 1.085 2 L CA 2.551 57.438 54.840 0.077 0.000 0.755 2 L CB 0.128 42.213 42.059 0.045 0.000 0.904 2 L HN 1.012 nan 8.230 nan 0.000 0.435 3 S N -0.032 115.720 115.700 0.087 0.000 2.370 3 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 3 S C 1.641 176.298 174.600 0.095 0.000 1.033 3 S CA 1.662 59.906 58.200 0.074 0.000 1.011 3 S CB -0.514 62.732 63.200 0.077 0.000 0.852 3 S HN 0.469 nan 8.310 nan 0.000 0.457 4 F N 2.167 122.118 119.950 0.000 0.000 2.046 4 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 4 F C 1.817 177.617 175.800 0.000 0.000 1.123 4 F CA 1.264 59.265 58.000 0.001 0.000 1.199 4 F CB -0.647 38.353 39.000 0.001 0.000 0.972 4 F HN 0.061 nan 8.300 nan 0.000 0.474 5 L N 0.181 121.413 121.223 0.016 0.000 2.042 5 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 5 L C 2.454 179.252 176.870 -0.120 0.000 1.076 5 L CA 1.562 56.349 54.840 -0.088 0.000 0.749 5 L CB -1.146 40.931 42.059 0.031 0.000 0.893 5 L HN 0.216 nan 8.230 nan 0.000 0.432 6 L N -1.428 119.757 121.223 -0.063 0.000 2.042 6 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 6 L C 2.435 179.250 176.870 -0.091 0.000 1.076 6 L CA 1.788 56.593 54.840 -0.058 0.000 0.749 6 L CB -1.092 40.952 42.059 -0.026 0.000 0.893 6 L HN 0.315 nan 8.230 nan 0.000 0.432 7 T N 0.243 114.723 114.554 -0.125 0.000 2.674 7 T HA -0.203 4.147 4.350 -0.000 0.000 0.265 7 T C 1.831 176.420 174.700 -0.184 0.000 1.039 7 T CA 1.422 63.439 62.100 -0.139 0.000 1.150 7 T CB -0.357 68.424 68.868 -0.146 0.000 0.864 7 T HN 0.133 nan 8.240 nan 0.000 0.427 8 L N 1.418 122.458 121.223 -0.306 0.000 2.013 8 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 8 L C 2.172 178.949 176.870 -0.155 0.000 1.073 8 L CA 1.877 56.546 54.840 -0.285 0.000 0.753 8 L CB -0.565 41.249 42.059 -0.409 0.000 0.890 8 L HN 0.118 nan 8.230 nan 0.000 0.432 9 K N -1.003 119.321 120.400 -0.127 0.000 2.097 9 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 9 K C 2.292 178.855 176.600 -0.063 0.000 1.050 9 K CA 1.371 57.611 56.287 -0.079 0.000 0.938 9 K CB -0.216 32.247 32.500 -0.062 0.000 0.718 9 K HN 0.328 nan 8.250 nan 0.000 0.442 10 R N 1.072 121.532 120.500 -0.067 0.000 2.073 10 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 10 R C 2.270 178.543 176.300 -0.045 0.000 1.134 10 R CA 1.597 57.667 56.100 -0.049 0.000 0.952 10 R CB -0.096 30.175 30.300 -0.048 0.000 0.850 10 R HN 0.131 nan 8.270 nan 0.000 0.433 11 M N 0.408 119.974 119.600 -0.056 0.000 2.086 11 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 11 M C 2.275 178.559 176.300 -0.027 0.000 1.067 11 M CA 1.617 56.892 55.300 -0.043 0.000 1.116 11 M CB -0.316 32.252 32.600 -0.055 0.000 1.348 11 M HN 0.199 nan 8.290 nan 0.000 0.407 12 L N -0.510 120.692 121.223 -0.035 0.000 2.191 12 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 12 L C 2.657 179.520 176.870 -0.012 0.000 1.103 12 L CA 1.123 55.952 54.840 -0.019 0.000 0.769 12 L CB -0.569 41.468 42.059 -0.037 0.000 0.908 12 L HN 0.312 nan 8.230 nan 0.000 0.438 13 R N -0.333 120.154 120.500 -0.021 0.000 2.093 13 R HA 0.006 4.346 4.340 -0.000 0.000 0.224 13 R C 2.379 178.672 176.300 -0.012 0.000 1.101 13 R CA 1.061 57.150 56.100 -0.018 0.000 0.979 13 R CB -0.275 30.011 30.300 -0.023 0.000 0.877 13 R HN 0.284 nan 8.270 nan 0.000 0.441 14 A N 0.299 123.109 122.820 -0.017 0.000 2.067 14 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 14 A C 2.267 179.835 177.584 -0.026 0.000 1.158 14 A CA 1.065 53.089 52.037 -0.022 0.000 0.661 14 A CB -0.649 18.337 19.000 -0.023 0.000 0.801 14 A HN 0.444 nan 8.150 nan 0.000 0.452 15 C N -0.665 118.637 119.300 0.003 0.000 2.587 15 C HA 0.082 4.542 4.460 -0.000 0.000 0.282 15 C C 2.571 177.624 174.990 0.105 0.000 1.277 15 C CA 0.988 60.029 59.018 0.038 0.000 1.702 15 C CB -1.345 26.473 27.740 0.130 0.000 2.113 15 C HN 0.613 nan 8.230 nan 0.000 0.490 16 L N 1.078 122.382 121.223 0.134 0.000 2.187 16 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 16 L C 2.718 179.624 176.870 0.059 0.000 1.100 16 L CA 1.809 56.727 54.840 0.129 0.000 0.765 16 L CB -0.916 41.148 42.059 0.007 0.000 0.904 16 L HN 0.474 nan 8.230 nan 0.000 0.437 17 R N 0.920 121.423 120.500 0.003 0.000 2.148 17 R HA -0.116 4.224 4.340 -0.000 0.000 0.227 17 R C 2.205 178.468 176.300 -0.063 0.000 1.103 17 R CA 1.217 57.304 56.100 -0.021 0.000 0.983 17 R CB -0.119 30.166 30.300 -0.024 0.000 0.874 17 R HN 0.306 nan 8.270 nan 0.000 0.451 18 A N 0.085 122.815 122.820 -0.150 0.000 1.975 18 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 18 A C 1.450 178.718 177.584 -0.527 0.000 1.170 18 A CA 0.328 52.164 52.037 -0.335 0.000 0.656 18 A CB -0.674 18.024 19.000 -0.503 0.000 0.821 18 A HN 0.536 nan 8.150 nan 0.000 0.449 19 W N 0.280 121.249 121.300 -0.552 0.000 3.109 19 W HA 0.074 4.734 4.660 -0.000 0.000 0.242 19 W C 1.515 177.926 176.519 -0.181 0.000 1.318 19 W CA 0.842 57.906 57.345 -0.468 0.000 1.491 19 W CB 0.219 29.457 29.460 -0.370 0.000 1.120 19 W HN 0.276 nan 8.180 nan 0.000 0.715 20 K N 0.088 120.504 120.400 0.026 0.000 2.424 20 K HA -0.028 4.291 4.320 -0.000 0.000 0.198 20 K C 0.119 176.753 176.600 0.057 0.000 1.190 20 K CA 0.207 56.526 56.287 0.055 0.000 0.935 20 K CB -0.244 32.273 32.500 0.029 0.000 1.087 20 K HN -0.157 nan 8.250 nan 0.000 0.524 21 D N 2.162 122.582 120.400 0.033 0.000 2.487 21 D HA -0.056 4.584 4.640 -0.000 0.000 0.243 21 D C 0.683 177.055 176.300 0.120 0.000 1.154 21 D CA 0.564 54.604 54.000 0.067 0.000 0.876 21 D CB 1.045 41.885 40.800 0.066 0.000 1.161 21 D HN 0.026 nan 8.370 nan 0.000 0.478 22 K N 3.076 123.529 120.400 0.089 0.000 2.032 22 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 22 K C 1.791 178.442 176.600 0.085 0.000 1.048 22 K CA 1.459 57.797 56.287 0.086 0.000 0.927 22 K CB 0.072 32.604 32.500 0.053 0.000 0.712 22 K HN 0.574 nan 8.250 nan 0.000 0.441 23 E N 0.112 120.350 120.200 0.063 0.000 2.110 23 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 23 E C 1.923 178.529 176.600 0.010 0.000 0.988 23 E CA 1.028 57.438 56.400 0.016 0.000 0.804 23 E CB -0.224 29.477 29.700 0.002 0.000 0.745 23 E HN 0.255 nan 8.360 nan 0.000 0.458 24 F N 2.336 122.261 119.950 -0.041 0.000 2.146 24 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 24 F C 2.219 178.031 175.800 0.021 0.000 1.096 24 F CA 1.571 59.548 58.000 -0.039 0.000 1.275 24 F CB -0.087 38.871 39.000 -0.069 0.000 1.008 24 F HN -0.096 nan 8.300 nan 0.000 0.480 25 Q N -0.232 119.767 119.800 0.332 0.000 2.061 25 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 25 Q C 2.341 178.447 176.000 0.177 0.000 0.984 25 Q CA 2.053 58.045 55.803 0.315 0.000 0.846 25 Q CB -0.710 28.177 28.738 0.247 0.000 0.902 25 Q HN 0.355 nan 8.270 nan 0.000 0.421 26 V N 1.441 121.390 119.914 0.058 0.000 2.233 26 V HA -0.295 3.824 4.120 -0.000 0.000 0.247 26 V C 2.300 178.335 176.094 -0.099 0.000 1.050 26 V CA 1.806 64.098 62.300 -0.014 0.000 1.010 26 V CB -0.657 31.134 31.823 -0.053 0.000 0.637 26 V HN 0.340 nan 8.190 nan 0.000 0.444 27 L N -1.301 119.770 121.223 -0.253 0.000 2.043 27 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 27 L C 2.378 179.067 176.870 -0.302 0.000 1.075 27 L CA 2.022 56.567 54.840 -0.491 0.000 0.752 27 L CB -0.644 40.774 42.059 -1.068 0.000 0.891 27 L HN 0.371 nan 8.230 nan 0.000 0.432 28 F N 0.136 119.912 119.950 -0.289 0.000 2.075 28 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 28 F C 2.311 178.130 175.800 0.032 0.000 1.113 28 F CA 1.682 59.667 58.000 -0.026 0.000 1.218 28 F CB -0.434 38.630 39.000 0.107 0.000 0.984 28 F HN -0.264 nan 8.300 nan 0.000 0.472 29 V N 0.960 120.897 119.914 0.038 0.000 2.287 29 V HA -0.339 3.780 4.120 -0.000 0.000 0.248 29 V C 2.584 178.605 176.094 -0.122 0.000 1.053 29 V CA 2.076 64.349 62.300 -0.045 0.000 1.027 29 V CB -0.825 31.037 31.823 0.065 0.000 0.646 29 V HN 0.400 nan 8.190 nan 0.000 0.447 30 L N 0.388 121.543 121.223 -0.113 0.000 2.043 30 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 30 L C 2.791 179.577 176.870 -0.141 0.000 1.075 30 L CA 2.334 57.102 54.840 -0.120 0.000 0.752 30 L CB -1.052 40.922 42.059 -0.141 0.000 0.891 30 L HN 0.606 nan 8.230 nan 0.000 0.432 31 T N -1.676 112.772 114.554 -0.177 0.000 2.904 31 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 31 T C 1.871 176.461 174.700 -0.182 0.000 1.059 31 T CA 0.528 62.531 62.100 -0.161 0.000 1.137 31 T CB -0.041 68.773 68.868 -0.089 0.000 0.879 31 T HN 0.057 nan 8.240 nan 0.000 0.467 32 I N 1.192 121.589 120.570 -0.288 0.000 2.252 32 I HA 0.007 4.176 4.170 -0.000 0.000 0.245 32 I C 2.537 178.600 176.117 -0.091 0.000 1.102 32 I CA 0.905 62.065 61.300 -0.233 0.000 1.385 32 I CB -1.154 36.659 38.000 -0.311 0.000 1.064 32 I HN 0.355 nan 8.210 nan 0.000 0.414 33 L N 0.127 121.303 121.223 -0.078 0.000 2.017 33 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 33 L C 2.546 179.430 176.870 0.023 0.000 1.073 33 L CA 1.553 56.383 54.840 -0.017 0.000 0.745 33 L CB -0.925 41.123 42.059 -0.019 0.000 0.894 33 L HN 0.217 nan 8.230 nan 0.000 0.432 34 T N 0.076 114.627 114.554 -0.004 0.000 2.788 34 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 34 T C 1.858 176.668 174.700 0.184 0.000 1.044 34 T CA 1.043 63.169 62.100 0.043 0.000 1.139 34 T CB -0.143 68.651 68.868 -0.123 0.000 0.867 34 T HN 0.023 nan 8.240 nan 0.000 0.454 35 L N 0.602 121.890 121.223 0.108 0.000 2.056 35 L HA 0.101 4.441 4.340 -0.000 0.000 0.207 35 L C 2.230 179.203 176.870 0.172 0.000 1.078 35 L CA 1.273 56.216 54.840 0.172 0.000 0.749 35 L CB -0.815 41.285 42.059 0.069 0.000 0.901 35 L HN 0.316 nan 8.230 nan 0.000 0.433 36 I N -1.541 119.095 120.570 0.110 0.000 2.179 36 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 36 I C 2.396 178.584 176.117 0.118 0.000 1.088 36 I CA 1.148 62.505 61.300 0.095 0.000 1.357 36 I CB -0.437 37.600 38.000 0.062 0.000 1.051 36 I HN 0.165 nan 8.210 nan 0.000 0.409 37 S N 1.045 116.834 115.700 0.149 0.000 2.359 37 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 37 S C 2.180 176.878 174.600 0.163 0.000 1.039 37 S CA 1.597 59.898 58.200 0.169 0.000 1.042 37 S CB -1.106 62.236 63.200 0.237 0.000 0.915 37 S HN 0.649 nan 8.310 nan 0.000 0.439 38 G N 1.320 110.282 108.800 0.269 0.000 2.440 38 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 38 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 38 G C 1.455 176.443 174.900 0.147 0.000 1.154 38 G CA 1.607 46.767 45.100 0.099 0.000 0.767 38 G HN 0.515 nan 8.290 nan 0.000 0.552 39 T N 1.203 115.863 114.554 0.177 0.000 2.720 39 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 39 T C 2.360 177.106 174.700 0.076 0.000 1.037 39 T CA 1.105 63.294 62.100 0.149 0.000 1.144 39 T CB -0.122 68.812 68.868 0.112 0.000 0.864 39 T HN 0.268 nan 8.240 nan 0.000 0.444 40 I N 0.022 120.612 120.570 0.034 0.000 2.193 40 I HA -0.065 4.105 4.170 -0.000 0.000 0.240 40 I C 2.085 178.131 176.117 -0.119 0.000 1.084 40 I CA 1.161 62.447 61.300 -0.024 0.000 1.365 40 I CB -0.368 37.627 38.000 -0.007 0.000 1.064 40 I HN 0.141 nan 8.210 nan 0.000 0.410 41 F N 1.346 121.066 119.950 -0.383 0.000 2.043 41 F HA -0.354 4.173 4.527 -0.000 0.000 0.297 41 F C 2.394 177.854 175.800 -0.568 0.000 1.121 41 F CA 1.897 59.485 58.000 -0.686 0.000 1.199 41 F CB -0.699 37.411 39.000 -1.483 0.000 0.968 41 F HN -0.012 nan 8.300 nan 0.000 0.478 42 Y N -0.764 119.506 120.300 -0.050 0.000 2.333 42 Y HA -0.217 4.332 4.550 -0.000 0.000 0.290 42 Y C 2.906 178.685 175.900 -0.202 0.000 1.144 42 Y CA 1.119 59.166 58.100 -0.088 0.000 1.228 42 Y CB -0.766 37.717 38.460 0.039 0.000 0.985 42 Y HN 0.135 nan 8.280 nan 0.000 0.542 43 S N -0.875 114.794 115.700 -0.052 0.000 2.371 43 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 43 S C 2.020 176.538 174.600 -0.136 0.000 1.029 43 S CA 1.728 59.883 58.200 -0.075 0.000 0.978 43 S CB -0.300 62.872 63.200 -0.047 0.000 0.833 43 S HN 0.437 nan 8.310 nan 0.000 0.466 44 T N 1.288 115.707 114.554 -0.224 0.000 2.684 44 T HA 0.025 4.375 4.350 -0.000 0.000 0.253 44 T C 1.897 176.422 174.700 -0.291 0.000 1.057 44 T CA 1.395 63.350 62.100 -0.242 0.000 1.162 44 T CB -0.569 68.139 68.868 -0.267 0.000 0.868 44 T HN 0.202 nan 8.240 nan 0.000 0.409 45 V N 1.789 121.378 119.914 -0.542 0.000 2.407 45 V HA -0.066 4.054 4.120 -0.000 0.000 0.248 45 V C 2.354 178.308 176.094 -0.234 0.000 1.055 45 V CA 1.492 63.505 62.300 -0.478 0.000 1.049 45 V CB -0.467 30.765 31.823 -0.985 0.000 0.662 45 V HN 0.419 nan 8.190 nan 0.000 0.455 46 E N -0.147 119.943 120.200 -0.184 0.000 2.472 46 E HA 0.185 4.535 4.350 -0.000 0.000 0.196 46 E C 1.518 178.106 176.600 -0.019 0.000 1.033 46 E CA 0.663 57.079 56.400 0.025 0.000 0.886 46 E CB 0.273 30.107 29.700 0.224 0.000 0.944 46 E HN 0.597 nan 8.360 nan 0.000 0.492 47 G N 2.358 111.108 108.800 -0.083 0.000 2.370 47 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.293 47 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.293 47 G C -0.029 174.825 174.900 -0.078 0.000 0.992 47 G CA 0.452 45.508 45.100 -0.073 0.000 1.247 47 G HN 0.127 nan 8.290 nan 0.000 0.505 48 L N -0.484 120.676 121.223 -0.106 0.000 2.322 48 L HA 0.635 4.975 4.340 -0.000 0.000 0.269 48 L C 1.212 178.031 176.870 -0.085 0.000 1.012 48 L CA -1.444 53.314 54.840 -0.137 0.000 0.815 48 L CB 1.276 43.184 42.059 -0.252 0.000 1.295 48 L HN 0.235 nan 8.230 nan 0.000 0.438 49 R N 1.241 121.696 120.500 -0.074 0.000 2.623 49 R HA 0.055 4.395 4.340 -0.000 0.000 0.271 49 R C -1.674 174.608 176.300 -0.030 0.000 1.043 49 R CA -1.240 54.833 56.100 -0.046 0.000 1.083 49 R CB 0.017 30.292 30.300 -0.041 0.000 0.974 49 R HN 0.329 nan 8.270 nan 0.000 0.436 50 P HA -0.280 nan 4.420 nan 0.000 0.218 50 P C 1.215 178.533 177.300 0.030 0.000 1.154 50 P CA 1.139 64.245 63.100 0.010 0.000 0.872 50 P CB 0.058 31.764 31.700 0.011 0.000 0.790 51 I N -0.023 120.559 120.570 0.020 0.000 2.264 51 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 51 I C 1.080 177.233 176.117 0.061 0.000 1.111 51 I CA 2.061 63.383 61.300 0.037 0.000 1.382 51 I CB -0.943 37.062 38.000 0.009 0.000 1.060 51 I HN -0.015 nan 8.210 nan 0.000 0.418 52 D N 0.425 120.835 120.400 0.016 0.000 2.277 52 D HA 0.020 4.659 4.640 -0.000 0.000 0.208 52 D C 2.122 178.438 176.300 0.028 0.000 0.962 52 D CA 0.963 54.971 54.000 0.013 0.000 0.865 52 D CB 0.197 40.941 40.800 -0.092 0.000 0.939 52 D HN 0.361 nan 8.370 nan 0.000 0.510 53 A N 0.731 123.570 122.820 0.033 0.000 1.930 53 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 53 A C 2.089 179.779 177.584 0.177 0.000 1.176 53 A CA 0.560 52.656 52.037 0.098 0.000 0.632 53 A CB -0.461 18.603 19.000 0.107 0.000 0.819 53 A HN 0.203 nan 8.150 nan 0.000 0.445 54 L N -1.569 119.744 121.223 0.149 0.000 2.005 54 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 54 L C 2.278 179.237 176.870 0.148 0.000 1.072 54 L CA 2.346 57.276 54.840 0.150 0.000 0.744 54 L CB -1.005 41.130 42.059 0.127 0.000 0.895 54 L HN 0.487 nan 8.230 nan 0.000 0.433 55 Y N -0.613 119.719 120.300 0.053 0.000 2.069 55 Y HA -0.374 4.176 4.550 -0.000 0.000 0.278 55 Y C 2.413 178.347 175.900 0.056 0.000 1.175 55 Y CA 2.357 60.485 58.100 0.046 0.000 1.134 55 Y CB -0.779 37.701 38.460 0.033 0.000 0.965 55 Y HN 0.338 nan 8.280 nan 0.000 0.498 56 F N 0.103 119.999 119.950 -0.091 0.000 2.171 56 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 56 F C 2.453 178.137 175.800 -0.194 0.000 1.090 56 F CA 1.886 59.754 58.000 -0.221 0.000 1.293 56 F CB -0.773 38.001 39.000 -0.376 0.000 1.013 56 F HN -0.020 nan 8.300 nan 0.000 0.486 57 S N -0.260 115.379 115.700 -0.102 0.000 2.382 57 S HA -0.155 4.314 4.470 -0.000 0.000 0.228 57 S C 2.208 176.826 174.600 0.029 0.000 1.027 57 S CA 1.316 59.548 58.200 0.054 0.000 0.991 57 S CB -0.574 62.789 63.200 0.272 0.000 0.823 57 S HN 0.246 nan 8.310 nan 0.000 0.469 58 V N 2.068 121.930 119.914 -0.086 0.000 2.244 58 V HA -0.143 3.977 4.120 -0.000 0.000 0.244 58 V C 2.540 178.495 176.094 -0.233 0.000 1.042 58 V CA 1.769 63.991 62.300 -0.130 0.000 1.006 58 V CB -1.043 30.698 31.823 -0.138 0.000 0.641 58 V HN 0.565 nan 8.190 nan 0.000 0.446 59 V N -1.993 117.684 119.914 -0.396 0.000 2.720 59 V HA -0.217 3.903 4.120 -0.000 0.000 0.256 59 V C 2.026 177.928 176.094 -0.320 0.000 1.082 59 V CA 2.551 64.633 62.300 -0.364 0.000 1.101 59 V CB -1.264 30.299 31.823 -0.434 0.000 0.693 59 V HN 0.562 nan 8.190 nan 0.000 0.479 60 T N 0.237 114.544 114.554 -0.412 0.000 2.852 60 T HA 0.181 4.530 4.350 -0.000 0.000 0.256 60 T C 1.867 176.453 174.700 -0.191 0.000 1.038 60 T CA 1.303 63.178 62.100 -0.375 0.000 1.141 60 T CB -0.230 68.254 68.868 -0.640 0.000 0.869 60 T HN 0.351 nan 8.240 nan 0.000 0.439 61 L N 1.882 123.039 121.223 -0.110 0.000 2.187 61 L HA -0.102 4.238 4.340 -0.000 0.000 0.213 61 L C 2.297 179.053 176.870 -0.191 0.000 1.100 61 L CA 1.630 56.354 54.840 -0.193 0.000 0.765 61 L CB -0.569 41.369 42.059 -0.202 0.000 0.904 61 L HN 0.479 nan 8.230 nan 0.000 0.437 62 T N -5.449 109.007 114.554 -0.164 0.000 3.105 62 T HA 0.021 4.371 4.350 -0.000 0.000 0.253 62 T C 1.066 175.683 174.700 -0.138 0.000 1.047 62 T CA 0.633 62.648 62.100 -0.143 0.000 0.944 62 T CB -0.155 68.641 68.868 -0.120 0.000 1.016 62 T HN 0.468 nan 8.240 nan 0.000 0.544 63 T N -1.316 113.145 114.554 -0.156 0.000 6.387 63 T HA -0.270 4.079 4.350 -0.000 0.000 0.290 63 T C 1.107 175.742 174.700 -0.109 0.000 1.901 63 T CA 0.848 62.866 62.100 -0.137 0.000 3.035 63 T CB -2.740 66.053 68.868 -0.126 0.000 1.917 63 T HN 0.362 nan 8.240 nan 0.000 1.121 64 V N 1.281 121.127 119.914 -0.114 0.000 2.270 64 V HA 0.416 4.536 4.120 -0.000 0.000 0.245 64 V C 2.139 178.189 176.094 -0.073 0.000 1.043 64 V CA 2.012 64.261 62.300 -0.085 0.000 1.014 64 V CB -1.210 30.557 31.823 -0.093 0.000 0.645 64 V HN 2.005 nan 8.190 nan 0.000 0.447 65 G N 0.332 109.069 108.800 -0.104 0.000 2.675 65 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.686 65 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.686 65 G C -0.789 174.108 174.900 -0.004 0.000 1.215 65 G CA -0.539 44.524 45.100 -0.062 0.000 0.777 65 G HN 0.221 nan 8.290 nan 0.000 0.638 66 E N 0.438 120.693 120.200 0.092 0.000 2.166 66 E HA 0.565 4.915 4.350 -0.000 0.000 0.275 66 E C 1.376 178.085 176.600 0.180 0.000 0.941 66 E CA 0.162 56.688 56.400 0.211 0.000 0.784 66 E CB 1.157 31.132 29.700 0.457 0.000 1.115 66 E HN 0.922 nan 8.360 nan 0.000 0.399 67 G N 3.864 112.757 108.800 0.154 0.000 2.650 67 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.214 67 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.214 67 G C 0.892 175.849 174.900 0.096 0.000 1.136 67 G CA 0.181 45.344 45.100 0.105 0.000 0.789 67 G HN 0.429 nan 8.290 nan 0.000 0.536 68 N N -1.015 117.764 118.700 0.132 0.000 2.529 68 N HA 0.098 4.838 4.740 -0.000 0.000 0.231 68 N C -0.232 175.340 175.510 0.104 0.000 1.072 68 N CA -0.398 52.713 53.050 0.102 0.000 0.854 68 N CB 0.539 39.086 38.487 0.100 0.000 1.465 68 N HN 0.252 nan 8.380 nan 0.000 0.452 69 F N 2.399 122.350 119.950 0.002 0.000 2.384 69 F HA 0.403 4.930 4.527 -0.000 0.000 0.338 69 F C -0.264 175.462 175.800 -0.123 0.000 1.103 69 F CA -0.096 57.839 58.000 -0.109 0.000 1.157 69 F CB 0.922 39.781 39.000 -0.234 0.000 1.167 69 F HN -0.252 nan 8.300 nan 0.000 0.529 70 S N 5.725 120.696 115.700 -1.215 0.000 2.540 70 S HA 0.422 4.892 4.470 -0.000 0.000 0.275 70 S C -2.821 171.013 174.600 -1.277 0.000 1.123 70 S CA -1.275 56.427 58.200 -0.830 0.000 0.907 70 S CB 2.083 65.069 63.200 -0.357 0.000 1.081 70 S HN 0.381 nan 8.310 nan 0.000 0.476 71 P HA 0.068 nan 4.420 nan 0.000 0.262 71 P C 0.300 177.470 177.300 -0.216 0.000 1.182 71 P CA 0.241 63.171 63.100 -0.283 0.000 0.761 71 P CB 0.459 32.232 31.700 0.121 0.000 0.795 72 Q N 0.805 120.540 119.800 -0.109 0.000 2.226 72 Q HA 0.015 4.355 4.340 -0.000 0.000 0.199 72 Q C 0.983 177.003 176.000 0.034 0.000 0.945 72 Q CA 1.168 56.940 55.803 -0.051 0.000 0.861 72 Q CB -0.631 28.097 28.738 -0.017 0.000 0.953 72 Q HN 0.571 nan 8.270 nan 0.000 0.490 73 T N -0.943 113.670 114.554 0.097 0.000 2.913 73 T HA 0.173 4.523 4.350 -0.000 0.000 0.287 73 T C 0.492 175.300 174.700 0.181 0.000 1.008 73 T CA -0.532 61.648 62.100 0.133 0.000 1.067 73 T CB 1.106 70.070 68.868 0.160 0.000 0.996 73 T HN -0.175 nan 8.240 nan 0.000 0.513 74 D N 0.141 120.648 120.400 0.178 0.000 2.218 74 D HA 0.002 4.642 4.640 -0.000 0.000 0.204 74 D C 1.218 177.707 176.300 0.315 0.000 0.976 74 D CA 0.662 54.779 54.000 0.195 0.000 0.853 74 D CB -0.292 40.596 40.800 0.146 0.000 0.939 74 D HN 0.545 nan 8.370 nan 0.000 0.481 75 F N 1.180 121.232 119.950 0.170 0.000 2.163 75 F HA 0.085 4.612 4.527 0.000 0.000 0.297 75 F C 2.263 178.306 175.800 0.407 0.000 1.094 75 F CA 1.336 59.485 58.000 0.249 0.000 1.290 75 F CB -0.724 38.405 39.000 0.215 0.000 1.017 75 F HN -0.032 nan 8.300 nan 0.000 0.483 76 G N 0.398 109.470 108.800 0.453 0.000 2.418 76 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 76 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 76 G C 1.811 176.922 174.900 0.351 0.000 1.158 76 G CA 0.819 46.215 45.100 0.494 0.000 0.771 76 G HN 0.356 nan 8.290 nan 0.000 0.545 77 K N -0.099 120.463 120.400 0.270 0.000 2.057 77 K HA 0.045 4.365 4.320 -0.000 0.000 0.207 77 K C 2.415 179.121 176.600 0.176 0.000 1.049 77 K CA 0.936 57.345 56.287 0.203 0.000 0.931 77 K CB -0.213 32.375 32.500 0.148 0.000 0.714 77 K HN 0.331 nan 8.250 nan 0.000 0.440 78 I N 0.282 120.967 120.570 0.191 0.000 2.202 78 I HA -0.250 3.919 4.170 -0.000 0.000 0.242 78 I C 2.260 178.428 176.117 0.084 0.000 1.091 78 I CA 1.031 62.428 61.300 0.161 0.000 1.368 78 I CB -0.218 37.920 38.000 0.231 0.000 1.058 78 I HN 0.051 nan 8.210 nan 0.000 0.410 79 F N 1.760 121.602 119.950 -0.180 0.000 2.069 79 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 79 F C 2.583 178.240 175.800 -0.237 0.000 1.113 79 F CA 2.244 59.975 58.000 -0.449 0.000 1.214 79 F CB -0.661 37.526 39.000 -1.354 0.000 0.978 79 F HN -0.055 nan 8.300 nan 0.000 0.474 80 T N 1.753 116.346 114.554 0.066 0.000 2.699 80 T HA -0.237 4.112 4.350 -0.000 0.000 0.268 80 T C 2.080 176.793 174.700 0.022 0.000 1.036 80 T CA 2.078 64.277 62.100 0.165 0.000 1.147 80 T CB -0.573 68.512 68.868 0.363 0.000 0.862 80 T HN 0.324 nan 8.240 nan 0.000 0.446 81 I N 0.454 121.034 120.570 0.016 0.000 2.179 81 I HA -0.148 4.021 4.170 -0.000 0.000 0.242 81 I C 2.152 178.286 176.117 0.029 0.000 1.088 81 I CA 0.889 62.192 61.300 0.006 0.000 1.357 81 I CB -0.355 37.707 38.000 0.104 0.000 1.051 81 I HN 0.177 nan 8.210 nan 0.000 0.409 82 L N -0.337 120.883 121.223 -0.006 0.000 2.056 82 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 82 L C 2.460 179.257 176.870 -0.123 0.000 1.078 82 L CA 1.814 56.649 54.840 -0.009 0.000 0.749 82 L CB -1.631 40.343 42.059 -0.141 0.000 0.901 82 L HN 0.228 nan 8.230 nan 0.000 0.433 83 Y N 0.362 120.373 120.300 -0.483 0.000 2.114 83 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 83 Y C 2.580 178.314 175.900 -0.276 0.000 1.165 83 Y CA 1.621 59.438 58.100 -0.472 0.000 1.148 83 Y CB -0.237 37.916 38.460 -0.511 0.000 0.972 83 Y HN 0.093 nan 8.280 nan 0.000 0.504 84 I N -1.190 119.280 120.570 -0.167 0.000 2.163 84 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 84 I C 2.042 177.940 176.117 -0.365 0.000 1.085 84 I CA 1.631 62.740 61.300 -0.318 0.000 1.347 84 I CB -0.553 37.193 38.000 -0.422 0.000 1.044 84 I HN 0.112 nan 8.210 nan 0.000 0.408 85 F N 0.388 120.242 119.950 -0.160 0.000 2.269 85 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 85 F C 2.317 178.003 175.800 -0.190 0.000 1.082 85 F CA 0.970 58.877 58.000 -0.155 0.000 1.360 85 F CB -0.346 38.589 39.000 -0.109 0.000 1.041 85 F HN 0.006 nan 8.300 nan 0.000 0.512 86 I N -0.352 120.164 120.570 -0.091 0.000 2.202 86 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 86 I C 2.816 178.801 176.117 -0.219 0.000 1.091 86 I CA 1.429 62.627 61.300 -0.169 0.000 1.368 86 I CB -1.089 36.748 38.000 -0.271 0.000 1.058 86 I HN 0.167 nan 8.210 nan 0.000 0.410 87 G N 1.170 109.783 108.800 -0.311 0.000 2.440 87 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 87 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 87 G C 1.695 176.450 174.900 -0.241 0.000 1.154 87 G CA 0.737 45.664 45.100 -0.288 0.000 0.767 87 G HN 0.323 nan 8.290 nan 0.000 0.552 88 I N 1.147 121.562 120.570 -0.259 0.000 2.226 88 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 88 I C 3.081 178.959 176.117 -0.398 0.000 1.100 88 I CA 0.966 62.036 61.300 -0.384 0.000 1.374 88 I CB -0.424 37.377 38.000 -0.332 0.000 1.057 88 I HN 0.250 nan 8.210 nan 0.000 0.413 89 G N 1.101 109.802 108.800 -0.164 0.000 2.418 89 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 89 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 89 G C 1.579 176.452 174.900 -0.045 0.000 1.158 89 G CA 0.344 45.425 45.100 -0.031 0.000 0.771 89 G HN 0.125 nan 8.290 nan 0.000 0.545 90 L N 0.437 121.597 121.223 -0.105 0.000 2.017 90 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 90 L C 3.072 179.958 176.870 0.026 0.000 1.073 90 L CA 1.039 55.819 54.840 -0.100 0.000 0.745 90 L CB -1.298 40.712 42.059 -0.083 0.000 0.894 90 L HN 0.157 nan 8.230 nan 0.000 0.432 91 V N -0.714 119.221 119.914 0.036 0.000 2.343 91 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 91 V C 2.464 178.678 176.094 0.201 0.000 1.051 91 V CA 1.493 63.868 62.300 0.125 0.000 1.036 91 V CB -0.319 31.469 31.823 -0.059 0.000 0.654 91 V HN 0.273 nan 8.190 nan 0.000 0.451 92 F N 0.320 120.303 119.950 0.055 0.000 2.171 92 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 92 F C 2.323 178.154 175.800 0.051 0.000 1.090 92 F CA 0.797 58.828 58.000 0.053 0.000 1.293 92 F CB -0.628 38.389 39.000 0.028 0.000 1.013 92 F HN 0.348 nan 8.300 nan 0.000 0.486 93 G N 0.189 109.085 108.800 0.159 0.000 2.433 93 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 93 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 93 G C 1.357 176.243 174.900 -0.022 0.000 1.186 93 G CA 0.726 45.802 45.100 -0.040 0.000 0.779 93 G HN 0.185 nan 8.290 nan 0.000 0.543 94 F N 0.873 120.825 119.950 0.003 0.000 2.069 94 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 94 F C 2.728 178.566 175.800 0.063 0.000 1.113 94 F CA 0.594 58.587 58.000 -0.012 0.000 1.214 94 F CB -0.395 38.570 39.000 -0.059 0.000 0.978 94 F HN -0.005 nan 8.300 nan 0.000 0.474 95 I N -0.216 120.535 120.570 0.303 0.000 2.091 95 I HA -0.379 3.791 4.170 -0.000 0.000 0.239 95 I C 2.598 178.822 176.117 0.178 0.000 1.061 95 I CA 1.998 63.426 61.300 0.214 0.000 1.317 95 I CB -1.609 36.530 38.000 0.233 0.000 1.031 95 I HN 0.281 nan 8.210 nan 0.000 0.401 96 H N 1.579 120.700 119.070 0.085 0.000 2.357 96 H HA -0.242 4.314 4.556 -0.000 0.000 0.296 96 H C 2.118 177.465 175.328 0.032 0.000 1.108 96 H CA 2.371 58.437 56.048 0.030 0.000 1.273 96 H CB 0.040 29.803 29.762 0.002 0.000 1.367 96 H HN 0.110 nan 8.280 nan 0.000 0.498 97 K N 0.645 121.214 120.400 0.281 0.000 2.152 97 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 97 K C 2.650 179.339 176.600 0.148 0.000 1.048 97 K CA 1.011 57.424 56.287 0.210 0.000 0.933 97 K CB -0.411 32.184 32.500 0.158 0.000 0.721 97 K HN 0.337 nan 8.250 nan 0.000 0.447 98 L N -0.612 120.688 121.223 0.129 0.000 2.109 98 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 98 L C 2.345 179.231 176.870 0.027 0.000 1.086 98 L CA 1.045 55.932 54.840 0.079 0.000 0.760 98 L CB -0.634 41.471 42.059 0.077 0.000 0.910 98 L HN 0.197 nan 8.230 nan 0.000 0.437 99 A N -0.283 122.529 122.820 -0.014 0.000 2.070 99 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 99 A C 2.258 179.798 177.584 -0.074 0.000 1.159 99 A CA 1.530 53.521 52.037 -0.077 0.000 0.656 99 A CB -0.535 18.358 19.000 -0.177 0.000 0.800 99 A HN 0.241 nan 8.150 nan 0.000 0.453 100 V N 0.041 119.933 119.914 -0.036 0.000 2.599 100 V HA -0.099 4.021 4.120 -0.000 0.000 0.245 100 V C 1.443 177.546 176.094 0.015 0.000 1.046 100 V CA 1.557 63.858 62.300 0.000 0.000 1.065 100 V CB -0.862 31.004 31.823 0.072 0.000 0.703 100 V HN 0.485 nan 8.190 nan 0.000 0.464 101 N N 0.192 118.909 118.700 0.028 0.000 2.617 101 N HA -0.031 4.709 4.740 -0.000 0.000 0.198 101 N C 0.976 176.492 175.510 0.009 0.000 1.317 101 N CA 0.351 53.415 53.050 0.023 0.000 0.892 101 N CB 0.202 38.709 38.487 0.033 0.000 1.041 101 N HN 0.343 nan 8.380 nan 0.000 0.450 102 V N -1.161 118.754 119.914 0.001 0.000 3.379 102 V HA 0.100 4.220 4.120 -0.000 0.000 0.249 102 V C 0.647 176.738 176.094 -0.006 0.000 1.184 102 V CA 0.702 62.999 62.300 -0.005 0.000 1.106 102 V CB 0.133 31.949 31.823 -0.012 0.000 0.826 102 V HN 0.175 nan 8.190 nan 0.000 0.465 103 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 103 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 103 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 103 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 103 Q HN 0.000 nan 8.270 nan 0.000 0.481