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 1xb9_1_B DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VEDDENEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVAL 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.584 174.600 -0.027 0.000 1.055 15 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 15 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 16 Q N 1.383 121.169 119.800 -0.024 0.000 2.241 16 Q HA 0.686 5.025 4.340 -0.001 0.000 0.262 16 Q C -0.892 175.002 176.000 -0.176 0.000 1.014 16 Q CA -1.002 54.727 55.803 -0.122 0.000 0.885 16 Q CB 1.461 30.140 28.738 -0.098 0.000 1.311 16 Q HN 0.719 nan 8.270 nan 0.000 0.461 17 N N 0.511 118.941 118.700 -0.451 0.000 2.371 17 N HA 0.450 5.189 4.740 -0.001 0.000 0.291 17 N C -2.045 173.107 175.510 -0.596 0.000 1.053 17 N CA -0.258 52.602 53.050 -0.317 0.000 0.870 17 N CB 0.864 39.245 38.487 -0.176 0.000 1.503 17 N HN 0.379 nan 8.380 nan 0.000 0.485 18 F N 1.429 121.425 119.950 0.077 0.000 2.577 18 F HA 0.512 5.039 4.527 -0.001 0.000 0.318 18 F C 0.321 176.204 175.800 0.138 0.000 1.065 18 F CA -0.979 57.071 58.000 0.084 0.000 0.929 18 F CB 1.524 40.560 39.000 0.060 0.000 1.237 18 F HN 0.123 nan 8.300 nan 0.000 0.468 19 L N 2.203 123.598 121.223 0.286 0.000 2.426 19 L HA 0.197 4.537 4.340 -0.001 0.000 0.271 19 L C -0.888 176.146 176.870 0.273 0.000 1.169 19 L CA -0.015 54.951 54.840 0.210 0.000 0.836 19 L CB 0.801 42.932 42.059 0.120 0.000 1.112 19 L HN 0.534 nan 8.230 nan 0.000 0.465 20 F N 2.225 122.234 119.950 0.099 0.000 2.540 20 F HA 0.750 5.276 4.527 -0.001 0.000 0.317 20 F C -0.052 175.738 175.800 -0.017 0.000 1.104 20 F CA -0.394 57.642 58.000 0.060 0.000 0.913 20 F CB 1.931 40.941 39.000 0.018 0.000 1.170 20 F HN 0.352 nan 8.300 nan 0.000 0.450 21 G N 2.384 110.462 108.800 -1.203 0.000 2.692 21 G HA2 0.630 4.589 3.960 -0.001 0.000 0.291 21 G HA3 0.630 4.589 3.960 -0.001 0.000 0.291 21 G C -1.927 172.278 174.900 -1.159 0.000 1.423 21 G CA -0.499 44.001 45.100 -1.000 0.000 0.843 21 G HN 1.313 nan 8.290 nan 0.000 0.486 22 C N -0.850 118.048 119.300 -0.670 0.000 3.239 22 C HA 0.877 5.336 4.460 -0.001 0.000 0.317 22 C C -0.834 174.065 174.990 -0.151 0.000 1.310 22 C CA -1.042 57.684 59.018 -0.486 0.000 1.371 22 C CB 1.312 28.579 27.740 -0.788 0.000 1.714 22 C HN 0.999 nan 8.230 nan 0.000 0.473 23 E N 1.047 121.208 120.200 -0.066 0.000 2.171 23 E HA 0.751 5.100 4.350 -0.001 0.000 0.271 23 E C -1.449 175.121 176.600 -0.051 0.000 0.916 23 E CA -0.550 55.822 56.400 -0.046 0.000 0.774 23 E CB 1.213 30.927 29.700 0.024 0.000 1.128 23 E HN 0.726 nan 8.360 nan 0.000 0.403 24 L N 4.668 125.829 121.223 -0.103 0.000 2.346 24 L HA 0.602 4.942 4.340 -0.001 0.000 0.274 24 L C -0.156 176.669 176.870 -0.075 0.000 1.007 24 L CA -0.625 54.190 54.840 -0.041 0.000 0.818 24 L CB 1.584 43.637 42.059 -0.011 0.000 1.284 24 L HN 0.648 nan 8.230 nan 0.000 0.424 25 K N 0.948 121.332 120.400 -0.027 0.000 2.454 25 K HA 0.674 4.994 4.320 -0.001 0.000 0.279 25 K C 0.389 176.991 176.600 0.003 0.000 1.020 25 K CA -0.270 56.006 56.287 -0.019 0.000 0.850 25 K CB 0.897 33.375 32.500 -0.037 0.000 1.529 25 K HN 0.288 nan 8.250 nan 0.000 0.390 26 A N 1.036 123.859 122.820 0.005 0.000 1.869 26 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 26 A C 1.371 178.958 177.584 0.005 0.000 1.203 26 A CA 2.309 54.348 52.037 0.004 0.000 0.638 26 A CB -1.262 17.739 19.000 0.003 0.000 0.831 26 A HN 0.838 nan 8.150 nan 0.000 0.450 27 D N -2.091 118.313 120.400 0.007 0.000 2.340 27 D HA 0.105 4.745 4.640 -0.001 0.000 0.217 27 D C 0.374 176.682 176.300 0.014 0.000 1.081 27 D CA 0.179 54.184 54.000 0.009 0.000 0.842 27 D CB 0.188 40.993 40.800 0.008 0.000 0.934 27 D HN 0.333 nan 8.370 nan 0.000 0.511 28 K N 1.360 121.770 120.400 0.016 0.000 2.865 28 K HA 0.150 4.469 4.320 -0.001 0.000 0.215 28 K C 0.120 176.740 176.600 0.034 0.000 1.120 28 K CA -0.249 56.055 56.287 0.028 0.000 1.037 28 K CB 0.984 33.505 32.500 0.035 0.000 1.233 28 K HN -0.194 nan 8.250 nan 0.000 0.577 29 K N 0.552 120.971 120.400 0.031 0.000 2.365 29 K HA 0.054 4.374 4.320 -0.001 0.000 0.197 29 K C -0.116 176.515 176.600 0.052 0.000 1.042 29 K CA 0.678 56.984 56.287 0.033 0.000 0.987 29 K CB 0.480 32.993 32.500 0.021 0.000 0.779 29 K HN 0.398 nan 8.250 nan 0.000 0.484 30 E N -0.057 120.182 120.200 0.066 0.000 2.266 30 E HA 0.240 4.589 4.350 -0.001 0.000 0.268 30 E C -1.761 174.929 176.600 0.150 0.000 0.879 30 E CA -0.861 55.591 56.400 0.087 0.000 0.762 30 E CB 1.952 31.677 29.700 0.043 0.000 1.199 30 E HN -0.045 nan 8.360 nan 0.000 0.422 31 Y N 1.028 121.362 120.300 0.057 0.000 2.361 31 Y HA 0.302 4.852 4.550 -0.001 0.000 0.337 31 Y C -0.869 175.097 175.900 0.110 0.000 0.965 31 Y CA -0.584 57.571 58.100 0.092 0.000 1.091 31 Y CB 1.887 40.427 38.460 0.134 0.000 1.182 31 Y HN 0.417 nan 8.280 nan 0.000 0.450 32 S N 7.335 122.679 115.700 -0.594 0.000 2.420 32 S HA 0.368 4.837 4.470 -0.001 0.000 0.313 32 S C -1.258 173.113 174.600 -0.383 0.000 1.079 32 S CA -0.463 57.543 58.200 -0.323 0.000 1.104 32 S CB -0.248 62.814 63.200 -0.231 0.000 0.969 32 S HN 0.539 nan 8.310 nan 0.000 0.471 33 F N 6.030 125.889 119.950 -0.151 0.000 2.391 33 F HA 0.577 5.103 4.527 -0.001 0.000 0.359 33 F C -0.066 175.685 175.800 -0.082 0.000 1.122 33 F CA -0.282 57.711 58.000 -0.012 0.000 1.120 33 F CB 0.386 39.422 39.000 0.060 0.000 1.142 33 F HN 0.492 nan 8.300 nan 0.000 0.483 34 K N 4.766 124.816 120.400 -0.583 0.000 2.477 34 K HA 0.736 5.055 4.320 -0.001 0.000 0.255 34 K C -1.663 174.555 176.600 -0.636 0.000 0.952 34 K CA -1.108 54.887 56.287 -0.487 0.000 0.826 34 K CB 2.892 35.234 32.500 -0.263 0.000 1.331 34 K HN 0.323 nan 8.250 nan 0.000 0.437 35 V N 1.239 120.853 119.914 -0.501 0.000 2.656 35 V HA 0.432 4.552 4.120 -0.001 0.000 0.307 35 V C -0.005 175.917 176.094 -0.286 0.000 1.051 35 V CA -0.905 61.119 62.300 -0.459 0.000 0.893 35 V CB 1.468 32.910 31.823 -0.636 0.000 0.999 35 V HN 0.944 nan 8.190 nan 0.000 0.426 36 E N 1.451 121.520 120.200 -0.218 0.000 2.366 36 E HA 0.266 4.615 4.350 -0.001 0.000 0.266 36 E C -0.096 176.443 176.600 -0.103 0.000 1.051 36 E CA -0.556 55.767 56.400 -0.129 0.000 0.884 36 E CB 0.525 30.173 29.700 -0.088 0.000 1.006 36 E HN 0.851 nan 8.360 nan 0.000 0.417 37 D N 1.205 121.575 120.400 -0.049 0.000 2.451 37 D HA 0.151 4.790 4.640 -0.001 0.000 0.254 37 D C -0.367 175.950 176.300 0.029 0.000 1.204 37 D CA 0.573 54.575 54.000 0.004 0.000 0.896 37 D CB 0.299 41.102 40.800 0.004 0.000 1.136 37 D HN 0.560 nan 8.370 nan 0.000 0.499 38 D N 0.892 121.341 120.400 0.082 0.000 2.898 38 D HA 0.187 4.827 4.640 -0.001 0.000 0.266 38 D C 0.627 176.980 176.300 0.088 0.000 1.173 38 D CA -0.505 53.546 54.000 0.085 0.000 1.078 38 D CB -0.026 40.840 40.800 0.111 0.000 1.326 38 D HN 0.303 nan 8.370 nan 0.000 0.622 39 E N -0.812 119.431 120.200 0.073 0.000 2.418 39 E HA 0.051 4.400 4.350 -0.001 0.000 0.197 39 E C -0.021 176.607 176.600 0.047 0.000 1.026 39 E CA 0.427 56.856 56.400 0.049 0.000 0.862 39 E CB -0.106 29.613 29.700 0.032 0.000 0.799 39 E HN 0.257 nan 8.360 nan 0.000 0.518 40 N N 1.030 119.769 118.700 0.066 0.000 2.432 40 N HA 0.113 4.852 4.740 -0.001 0.000 0.292 40 N C -0.654 174.855 175.510 -0.001 0.000 1.193 40 N CA -0.410 52.619 53.050 -0.035 0.000 0.878 40 N CB 1.597 39.963 38.487 -0.202 0.000 1.252 40 N HN -0.008 nan 8.380 nan 0.000 0.520 41 E N 1.041 121.209 120.200 -0.052 0.000 2.227 41 E HA 0.129 4.479 4.350 -0.001 0.000 0.282 41 E C -0.999 175.569 176.600 -0.054 0.000 1.015 41 E CA -0.298 56.120 56.400 0.030 0.000 0.823 41 E CB 0.547 30.271 29.700 0.040 0.000 1.081 41 E HN 0.476 nan 8.360 nan 0.000 0.396 42 H N 3.389 122.544 119.070 0.142 0.000 2.538 42 H HA 0.329 4.884 4.556 -0.001 0.000 0.353 42 H C -0.533 174.893 175.328 0.164 0.000 1.109 42 H CA -0.954 55.225 56.048 0.219 0.000 1.192 42 H CB 1.800 31.728 29.762 0.277 0.000 1.555 42 H HN 0.459 nan 8.280 nan 0.000 0.518 43 Q N 2.041 122.003 119.800 0.270 0.000 2.331 43 Q HA 0.208 4.548 4.340 -0.001 0.000 0.272 43 Q C -0.959 175.062 176.000 0.035 0.000 1.062 43 Q CA -1.134 54.754 55.803 0.141 0.000 0.806 43 Q CB 3.509 32.306 28.738 0.099 0.000 1.312 43 Q HN 0.395 nan 8.270 nan 0.000 0.431 44 L N 1.539 122.659 121.223 -0.172 0.000 2.260 44 L HA 0.334 4.673 4.340 -0.001 0.000 0.289 44 L C -0.308 176.404 176.870 -0.263 0.000 1.057 44 L CA 0.329 54.878 54.840 -0.484 0.000 0.811 44 L CB 1.262 42.681 42.059 -1.067 0.000 1.184 44 L HN 0.507 nan 8.230 nan 0.000 0.429 45 S N 6.267 121.875 115.700 -0.153 0.000 2.404 45 S HA 0.470 4.939 4.470 -0.001 0.000 0.309 45 S C -0.241 174.322 174.600 -0.063 0.000 1.076 45 S CA -0.725 57.440 58.200 -0.058 0.000 1.095 45 S CB -0.244 62.964 63.200 0.012 0.000 0.972 45 S HN 0.584 nan 8.310 nan 0.000 0.484 46 L N 6.051 127.237 121.223 -0.061 0.000 2.410 46 L HA 0.369 4.708 4.340 -0.001 0.000 0.273 46 L C 1.613 178.516 176.870 0.055 0.000 1.144 46 L CA -0.491 54.334 54.840 -0.024 0.000 0.863 46 L CB 0.347 42.356 42.059 -0.083 0.000 1.140 46 L HN 0.599 nan 8.230 nan 0.000 0.463 47 R N 1.299 121.834 120.500 0.058 0.000 2.140 47 R HA 0.175 4.515 4.340 -0.001 0.000 0.200 47 R C 0.482 176.817 176.300 0.058 0.000 1.069 47 R CA 0.825 56.961 56.100 0.060 0.000 1.088 47 R CB 0.562 30.894 30.300 0.054 0.000 1.012 47 R HN 0.790 nan 8.270 nan 0.000 0.500 48 T N -1.875 112.713 114.554 0.058 0.000 2.900 48 T HA 0.601 4.950 4.350 -0.001 0.000 0.303 48 T C -0.665 174.069 174.700 0.056 0.000 1.142 48 T CA -0.727 61.404 62.100 0.052 0.000 1.007 48 T CB 2.501 71.393 68.868 0.041 0.000 1.156 48 T HN -0.188 nan 8.240 nan 0.000 0.490 49 V N 2.538 122.482 119.914 0.050 0.000 2.487 49 V HA 0.828 4.947 4.120 -0.001 0.000 0.298 49 V C -0.153 175.967 176.094 0.043 0.000 1.028 49 V CA -0.640 61.689 62.300 0.047 0.000 0.860 49 V CB 1.462 33.306 31.823 0.036 0.000 0.991 49 V HN 1.298 nan 8.190 nan 0.000 0.427 50 S N 5.173 120.909 115.700 0.059 0.000 2.540 50 S HA 0.783 5.252 4.470 -0.001 0.000 0.275 50 S C -1.113 173.516 174.600 0.049 0.000 1.123 50 S CA -0.846 57.392 58.200 0.065 0.000 0.907 50 S CB 1.559 64.815 63.200 0.093 0.000 1.081 50 S HN 0.488 nan 8.310 nan 0.000 0.476 51 L N 2.605 123.818 121.223 -0.018 0.000 2.334 51 L HA 0.639 4.978 4.340 -0.001 0.000 0.277 51 L C 1.205 178.083 176.870 0.014 0.000 1.075 51 L CA -0.733 54.039 54.840 -0.113 0.000 0.804 51 L CB 0.835 42.769 42.059 -0.209 0.000 1.174 51 L HN 0.992 nan 8.230 nan 0.000 0.438 52 G N 0.714 109.518 108.800 0.008 0.000 2.572 52 G HA2 0.369 4.328 3.960 -0.001 0.000 0.261 52 G HA3 0.369 4.328 3.960 -0.001 0.000 0.261 52 G C 0.844 175.776 174.900 0.053 0.000 1.197 52 G CA 0.095 45.294 45.100 0.165 0.000 0.870 52 G HN 0.845 nan 8.290 nan 0.000 0.548 53 A N 0.110 122.973 122.820 0.071 0.000 2.070 53 A HA -0.009 4.310 4.320 -0.001 0.000 0.220 53 A C 2.449 180.049 177.584 0.027 0.000 1.159 53 A CA 2.121 54.180 52.037 0.036 0.000 0.656 53 A CB -0.407 18.611 19.000 0.031 0.000 0.800 53 A HN 1.183 nan 8.150 nan 0.000 0.453 54 S N -0.579 115.139 115.700 0.031 0.000 2.593 54 S HA 0.502 4.971 4.470 -0.001 0.000 0.217 54 S C 0.888 175.502 174.600 0.023 0.000 0.966 54 S CA 0.258 58.473 58.200 0.025 0.000 0.914 54 S CB -0.587 62.629 63.200 0.028 0.000 0.776 54 S HN 0.815 nan 8.310 nan 0.000 0.523 55 A N 1.969 124.793 122.820 0.006 0.000 2.462 55 A HA 0.341 4.661 4.320 -0.001 0.000 0.243 55 A C 0.370 178.000 177.584 0.076 0.000 1.076 55 A CA -0.331 51.721 52.037 0.025 0.000 0.773 55 A CB 0.111 19.043 19.000 -0.114 0.000 1.010 55 A HN 0.490 nan 8.150 nan 0.000 0.493 56 K N 0.888 121.372 120.400 0.141 0.000 2.355 56 K HA 0.027 4.346 4.320 -0.001 0.000 0.270 56 K C -0.435 176.243 176.600 0.129 0.000 1.003 56 K CA -0.092 56.257 56.287 0.103 0.000 0.957 56 K CB 0.496 33.041 32.500 0.074 0.000 0.939 56 K HN 0.718 nan 8.250 nan 0.000 0.482 57 D N 3.792 124.237 120.400 0.075 0.000 2.597 57 D HA -0.031 4.608 4.640 -0.001 0.000 0.228 57 D C -0.608 175.727 176.300 0.059 0.000 1.120 57 D CA 0.228 54.267 54.000 0.066 0.000 1.083 57 D CB -0.207 40.618 40.800 0.041 0.000 1.116 57 D HN 0.440 nan 8.370 nan 0.000 0.487 58 E N 0.631 120.883 120.200 0.086 0.000 2.449 58 E HA 0.275 4.624 4.350 -0.001 0.000 0.278 58 E C -0.580 176.058 176.600 0.064 0.000 0.992 58 E CA -1.113 55.306 56.400 0.031 0.000 0.807 58 E CB 0.652 30.326 29.700 -0.042 0.000 1.350 58 E HN 0.005 nan 8.360 nan 0.000 0.462 59 L N 2.036 123.264 121.223 0.008 0.000 2.578 59 L HA 0.031 4.370 4.340 -0.001 0.000 0.279 59 L C -0.379 176.452 176.870 -0.066 0.000 1.227 59 L CA 0.743 55.594 54.840 0.019 0.000 0.900 59 L CB -0.039 42.012 42.059 -0.013 0.000 1.144 59 L HN 0.549 nan 8.230 nan 0.000 0.496 60 H N 3.913 122.981 119.070 -0.003 0.000 2.489 60 H HA 0.399 4.954 4.556 -0.001 0.000 0.343 60 H C -0.797 174.530 175.328 -0.002 0.000 1.086 60 H CA -0.738 55.306 56.048 -0.007 0.000 1.198 60 H CB 2.192 31.945 29.762 -0.015 0.000 1.490 60 H HN 0.273 nan 8.280 nan 0.000 0.504 61 V N 4.262 124.223 119.914 0.079 0.000 2.487 61 V HA 0.217 4.336 4.120 -0.001 0.000 0.298 61 V C -0.086 176.038 176.094 0.050 0.000 1.028 61 V CA -0.746 61.586 62.300 0.053 0.000 0.860 61 V CB 2.017 33.856 31.823 0.027 0.000 0.991 61 V HN 0.437 nan 8.190 nan 0.000 0.427 62 V N 5.153 125.094 119.914 0.045 0.000 2.495 62 V HA 0.549 4.668 4.120 -0.001 0.000 0.298 62 V C -0.095 176.010 176.094 0.018 0.000 1.031 62 V CA -0.517 61.802 62.300 0.032 0.000 0.871 62 V CB 1.808 33.647 31.823 0.027 0.000 0.988 62 V HN 1.053 nan 8.190 nan 0.000 0.432 63 E N 4.214 124.420 120.200 0.011 0.000 2.299 63 E HA 0.876 5.225 4.350 -0.001 0.000 0.265 63 E C -0.889 175.700 176.600 -0.018 0.000 0.911 63 E CA -1.020 55.381 56.400 0.001 0.000 0.789 63 E CB 2.482 32.189 29.700 0.011 0.000 1.246 63 E HN 0.682 nan 8.360 nan 0.000 0.427 64 A N 1.755 124.551 122.820 -0.041 0.000 2.337 64 A HA 0.455 4.774 4.320 -0.001 0.000 0.329 64 A C -0.863 176.705 177.584 -0.027 0.000 1.146 64 A CA -0.666 51.333 52.037 -0.063 0.000 0.800 64 A CB 1.358 20.262 19.000 -0.160 0.000 1.220 64 A HN 0.729 nan 8.150 nan 0.000 0.472 65 E N 1.652 121.843 120.200 -0.014 0.000 2.216 65 E HA 0.580 4.930 4.350 -0.001 0.000 0.260 65 E C -0.121 176.481 176.600 0.003 0.000 0.880 65 E CA -0.318 56.083 56.400 0.000 0.000 0.765 65 E CB 1.540 31.244 29.700 0.006 0.000 1.174 65 E HN 1.050 nan 8.360 nan 0.000 0.417 66 G N 3.004 111.809 108.800 0.009 0.000 2.554 66 G HA2 0.361 4.320 3.960 -0.001 0.000 0.306 66 G HA3 0.361 4.320 3.960 -0.001 0.000 0.306 66 G C -0.841 174.075 174.900 0.026 0.000 1.320 66 G CA -0.815 44.295 45.100 0.016 0.000 0.800 66 G HN 0.601 nan 8.290 nan 0.000 0.481 67 I N -0.450 120.139 120.570 0.032 0.000 2.532 67 I HA 0.543 4.713 4.170 -0.001 0.000 0.292 67 I C 0.376 176.531 176.117 0.063 0.000 1.014 67 I CA -1.059 60.262 61.300 0.036 0.000 1.340 67 I CB 1.214 39.228 38.000 0.025 0.000 1.422 67 I HN 0.584 nan 8.210 nan 0.000 0.528 68 N N 4.144 122.885 118.700 0.068 0.000 2.366 68 N HA 0.031 4.771 4.740 -0.001 0.000 0.277 68 N C 0.643 176.237 175.510 0.139 0.000 1.275 68 N CA 0.032 53.159 53.050 0.128 0.000 0.964 68 N CB -0.138 38.436 38.487 0.145 0.000 1.167 68 N HN 0.880 nan 8.380 nan 0.000 0.568 69 Y N -2.901 117.413 120.300 0.023 0.000 2.639 69 Y HA 0.214 4.763 4.550 -0.001 0.000 0.297 69 Y C 0.437 176.346 175.900 0.016 0.000 1.151 69 Y CA 0.578 58.690 58.100 0.020 0.000 1.335 69 Y CB -0.135 38.337 38.460 0.019 0.000 0.994 69 Y HN 0.549 nan 8.280 nan 0.000 0.548 70 E N 0.267 120.204 120.200 -0.438 0.000 2.558 70 E HA 0.243 4.593 4.350 -0.001 0.000 0.205 70 E C 1.234 177.728 176.600 -0.178 0.000 1.006 70 E CA 0.185 56.338 56.400 -0.412 0.000 0.961 70 E CB 0.681 30.046 29.700 -0.557 0.000 1.044 70 E HN 0.653 nan 8.360 nan 0.000 0.465 71 G N 2.778 111.518 108.800 -0.100 0.000 2.162 71 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.260 71 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.260 71 G C 0.290 175.167 174.900 -0.039 0.000 0.976 71 G CA 0.719 45.789 45.100 -0.049 0.000 0.655 71 G HN 0.250 nan 8.290 nan 0.000 0.533 72 K N 0.867 121.239 120.400 -0.046 0.000 2.218 72 K HA 0.491 4.811 4.320 -0.001 0.000 0.276 72 K C 0.102 176.700 176.600 -0.004 0.000 1.022 72 K CA -0.173 56.098 56.287 -0.027 0.000 0.946 72 K CB 0.433 32.913 32.500 -0.033 0.000 1.000 72 K HN 0.019 nan 8.250 nan 0.000 0.468 73 T N 5.337 119.890 114.554 -0.002 0.000 2.814 73 T HA 0.278 4.627 4.350 -0.001 0.000 0.297 73 T C 0.091 174.798 174.700 0.013 0.000 0.956 73 T CA -0.382 61.722 62.100 0.006 0.000 1.123 73 T CB -0.167 68.702 68.868 0.002 0.000 0.902 73 T HN 0.560 nan 8.240 nan 0.000 0.528 74 I N -0.093 120.490 120.570 0.022 0.000 2.785 74 I HA 0.716 4.886 4.170 -0.001 0.000 0.302 74 I C -0.747 175.384 176.117 0.024 0.000 1.069 74 I CA -1.324 59.992 61.300 0.027 0.000 1.045 74 I CB 2.177 40.203 38.000 0.043 0.000 1.236 74 I HN 0.247 nan 8.210 nan 0.000 0.429 75 K N 5.634 126.048 120.400 0.024 0.000 2.244 75 K HA 0.665 4.985 4.320 -0.001 0.000 0.260 75 K C -0.906 175.712 176.600 0.029 0.000 0.951 75 K CA -0.634 55.666 56.287 0.021 0.000 0.826 75 K CB 2.313 34.823 32.500 0.016 0.000 1.108 75 K HN 0.707 nan 8.250 nan 0.000 0.433 76 I N -1.044 119.544 120.570 0.030 0.000 2.689 76 I HA 0.658 4.828 4.170 -0.001 0.000 0.299 76 I C -0.676 175.465 176.117 0.040 0.000 1.059 76 I CA -1.124 60.205 61.300 0.049 0.000 1.055 76 I CB 2.171 40.220 38.000 0.081 0.000 1.243 76 I HN 0.502 nan 8.210 nan 0.000 0.425 77 A N 6.050 128.903 122.820 0.054 0.000 2.309 77 A HA 0.546 4.866 4.320 -0.001 0.000 0.290 77 A C 0.688 178.314 177.584 0.071 0.000 1.206 77 A CA -0.623 51.444 52.037 0.049 0.000 0.850 77 A CB 0.482 19.510 19.000 0.046 0.000 1.118 77 A HN 0.926 nan 8.150 nan 0.000 0.523 78 L N 1.675 122.927 121.223 0.049 0.000 2.102 78 L HA 0.286 4.626 4.340 -0.001 0.000 0.202 78 L C 1.158 178.076 176.870 0.080 0.000 1.076 78 L CA 1.245 56.127 54.840 0.069 0.000 0.761 78 L CB -0.282 41.773 42.059 -0.007 0.000 0.921 78 L HN 0.782 nan 8.230 nan 0.000 0.444 79 A N -1.010 121.843 122.820 0.057 0.000 2.566 79 A HA 0.596 4.915 4.320 -0.001 0.000 0.297 79 A C -0.941 176.674 177.584 0.051 0.000 1.059 79 A CA -0.346 51.724 52.037 0.056 0.000 0.691 79 A CB 1.426 20.458 19.000 0.053 0.000 1.282 79 A HN -0.058 nan 8.150 nan 0.000 0.401 80 S N 0.939 116.669 115.700 0.049 0.000 2.429 80 S HA 0.697 5.166 4.470 -0.001 0.000 0.302 80 S C -0.699 173.934 174.600 0.054 0.000 1.115 80 S CA -0.255 57.976 58.200 0.052 0.000 1.095 80 S CB 0.236 63.461 63.200 0.041 0.000 0.987 80 S HN 0.506 nan 8.310 nan 0.000 0.474 81 L N 2.749 124.016 121.223 0.074 0.000 2.350 81 L HA 0.721 5.060 4.340 -0.001 0.000 0.260 81 L C -0.385 176.541 176.870 0.092 0.000 1.015 81 L CA -0.558 54.318 54.840 0.061 0.000 0.821 81 L CB 1.580 43.658 42.059 0.031 0.000 1.370 81 L HN 0.535 nan 8.230 nan 0.000 0.416 82 K N 0.817 121.255 120.400 0.063 0.000 2.557 82 K HA 0.436 4.755 4.320 -0.001 0.000 0.257 82 K C -2.456 174.169 176.600 0.041 0.000 0.933 82 K CA -1.244 55.094 56.287 0.085 0.000 0.820 82 K CB 2.529 35.073 32.500 0.072 0.000 1.330 82 K HN 0.156 nan 8.250 nan 0.000 0.432 83 P HA -0.204 nan 4.420 nan 0.000 0.217 83 P C 0.544 177.855 177.300 0.018 0.000 1.151 83 P CA 1.496 64.604 63.100 0.014 0.000 0.849 83 P CB 0.240 31.951 31.700 0.018 0.000 0.787 84 S N -3.094 112.621 115.700 0.024 0.000 2.556 84 S HA 0.119 4.588 4.470 -0.001 0.000 0.216 84 S C 1.407 176.018 174.600 0.018 0.000 0.970 84 S CA 0.009 58.221 58.200 0.019 0.000 0.912 84 S CB -0.516 62.695 63.200 0.019 0.000 0.790 84 S HN -0.040 nan 8.310 nan 0.000 0.504 85 V N 0.119 120.045 119.914 0.020 0.000 3.090 85 V HA 0.386 4.505 4.120 -0.001 0.000 0.237 85 V C 0.550 176.654 176.094 0.017 0.000 1.209 85 V CA 0.276 62.587 62.300 0.018 0.000 1.209 85 V CB 0.113 31.949 31.823 0.022 0.000 0.971 85 V HN 0.542 nan 8.190 nan 0.000 0.477 86 Q N 0.271 120.081 119.800 0.018 0.000 3.782 86 Q HA 0.170 4.509 4.340 -0.001 0.000 0.173 86 Q C -2.507 173.500 176.000 0.013 0.000 0.841 86 Q CA -0.672 55.141 55.803 0.017 0.000 0.810 86 Q CB 2.046 30.796 28.738 0.020 0.000 1.481 86 Q HN 0.257 nan 8.270 nan 0.000 0.465 87 P HA 0.031 nan 4.420 nan 0.000 0.231 87 P C -0.144 177.155 177.300 -0.000 0.000 1.168 87 P CA 0.580 63.677 63.100 -0.005 0.000 0.779 87 P CB 0.515 32.214 31.700 -0.003 0.000 0.844 88 T N -0.323 114.237 114.554 0.010 0.000 2.912 88 T HA 0.462 4.812 4.350 -0.001 0.000 0.299 88 T C -0.912 173.801 174.700 0.022 0.000 1.052 88 T CA -0.439 61.672 62.100 0.017 0.000 0.996 88 T CB 2.430 71.309 68.868 0.018 0.000 1.070 88 T HN -0.379 nan 8.240 nan 0.000 0.465 89 V N 1.819 121.750 119.914 0.028 0.000 2.656 89 V HA 0.658 4.777 4.120 -0.001 0.000 0.307 89 V C -0.053 176.064 176.094 0.038 0.000 1.051 89 V CA -0.858 61.462 62.300 0.033 0.000 0.893 89 V CB 2.075 33.922 31.823 0.040 0.000 0.999 89 V HN 0.901 nan 8.190 nan 0.000 0.426 90 S N 3.624 119.345 115.700 0.035 0.000 2.438 90 S HA 0.497 4.966 4.470 -0.001 0.000 0.293 90 S C 0.804 175.433 174.600 0.049 0.000 1.141 90 S CA -0.602 57.621 58.200 0.039 0.000 1.080 90 S CB 0.576 63.792 63.200 0.028 0.000 0.978 90 S HN 0.631 nan 8.310 nan 0.000 0.479 91 L N 4.501 125.766 121.223 0.070 0.000 2.341 91 L HA 0.229 4.569 4.340 -0.001 0.000 0.214 91 L C 2.037 178.950 176.870 0.072 0.000 1.115 91 L CA 0.562 55.462 54.840 0.102 0.000 0.820 91 L CB -0.655 41.507 42.059 0.172 0.000 0.944 91 L HN 0.994 nan 8.230 nan 0.000 0.452 92 G N 0.068 108.900 108.800 0.052 0.000 2.148 92 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.254 92 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.254 92 G C 0.758 175.680 174.900 0.036 0.000 0.981 92 G CA 0.222 45.341 45.100 0.032 0.000 0.670 92 G HN 0.803 nan 8.290 nan 0.000 0.528 93 G N -1.166 107.674 108.800 0.066 0.000 2.683 93 G HA2 0.004 3.963 3.960 -0.001 0.000 0.234 93 G HA3 0.004 3.963 3.960 -0.001 0.000 0.234 93 G C -0.008 174.959 174.900 0.111 0.000 1.135 93 G CA 0.165 45.307 45.100 0.070 0.000 0.975 93 G HN 1.568 nan 8.290 nan 0.000 0.511 94 F N 1.812 121.744 119.950 -0.029 0.000 2.468 94 F HA 0.358 4.884 4.527 -0.001 0.000 0.356 94 F C 0.804 176.572 175.800 -0.053 0.000 1.167 94 F CA -0.672 57.308 58.000 -0.034 0.000 1.135 94 F CB 0.323 39.304 39.000 -0.032 0.000 1.197 94 F HN 0.286 nan 8.300 nan 0.000 0.569 95 E N 7.004 127.389 120.200 0.309 0.000 2.313 95 E HA 0.375 4.725 4.350 -0.001 0.000 0.276 95 E C -0.578 176.133 176.600 0.185 0.000 1.031 95 E CA -0.397 56.101 56.400 0.163 0.000 0.857 95 E CB 2.180 31.937 29.700 0.095 0.000 1.040 95 E HN 0.580 nan 8.360 nan 0.000 0.408 96 I N 1.936 122.522 120.570 0.027 0.000 2.534 96 I HA 0.137 4.306 4.170 -0.001 0.000 0.288 96 I C -0.243 175.880 176.117 0.009 0.000 1.077 96 I CA -0.688 60.607 61.300 -0.009 0.000 1.051 96 I CB 2.252 40.154 38.000 -0.163 0.000 1.234 96 I HN 0.346 nan 8.210 nan 0.000 0.425 97 T N 6.896 121.484 114.554 0.057 0.000 2.851 97 T HA 0.252 4.601 4.350 -0.001 0.000 0.298 97 T C -2.338 172.421 174.700 0.099 0.000 0.977 97 T CA -0.905 61.247 62.100 0.086 0.000 1.126 97 T CB 0.451 69.368 68.868 0.081 0.000 0.916 97 T HN 0.285 nan 8.240 nan 0.000 0.529 98 P HA 0.312 nan 4.420 nan 0.000 0.274 98 P C -2.521 174.807 177.300 0.047 0.000 1.231 98 P CA -1.532 61.659 63.100 0.151 0.000 0.790 98 P CB -0.487 31.255 31.700 0.069 0.000 0.951 99 P HA 0.318 nan 4.420 nan 0.000 0.282 99 P C -1.048 176.289 177.300 0.062 0.000 1.249 99 P CA -0.248 62.864 63.100 0.019 0.000 0.806 99 P CB 0.832 32.516 31.700 -0.027 0.000 0.984 100 V N 3.512 123.489 119.914 0.105 0.000 2.851 100 V HA 0.479 4.599 4.120 -0.001 0.000 0.307 100 V C -1.030 175.114 176.094 0.082 0.000 1.129 100 V CA -0.873 61.468 62.300 0.069 0.000 0.932 100 V CB 1.871 33.706 31.823 0.021 0.000 1.024 100 V HN 0.359 nan 8.190 nan 0.000 0.426 101 I N 6.410 127.008 120.570 0.046 0.000 2.412 101 I HA 0.490 4.660 4.170 -0.001 0.000 0.296 101 I C -0.644 175.512 176.117 0.065 0.000 0.987 101 I CA -0.576 60.760 61.300 0.060 0.000 1.180 101 I CB 1.727 39.743 38.000 0.026 0.000 1.340 101 I HN 0.384 nan 8.210 nan 0.000 0.455 102 L N 6.428 127.725 121.223 0.123 0.000 2.329 102 L HA 0.648 4.987 4.340 -0.001 0.000 0.279 102 L C -0.318 176.609 176.870 0.096 0.000 1.014 102 L CA -0.646 54.249 54.840 0.092 0.000 0.814 102 L CB 1.798 43.936 42.059 0.131 0.000 1.257 102 L HN 0.573 nan 8.230 nan 0.000 0.424 103 R N 3.499 124.033 120.500 0.055 0.000 2.564 103 R HA 0.410 4.750 4.340 -0.001 0.000 0.284 103 R C -1.553 174.768 176.300 0.036 0.000 1.031 103 R CA -0.703 55.425 56.100 0.046 0.000 0.904 103 R CB 1.887 32.206 30.300 0.031 0.000 1.199 103 R HN 0.641 nan 8.270 nan 0.000 0.443 104 L N 6.386 127.630 121.223 0.035 0.000 2.356 104 L HA 0.161 4.501 4.340 -0.001 0.000 0.282 104 L C 0.985 177.866 176.870 0.019 0.000 1.132 104 L CA 0.180 55.041 54.840 0.034 0.000 0.923 104 L CB 0.503 42.584 42.059 0.036 0.000 1.278 104 L HN 0.862 nan 8.230 nan 0.000 0.436 105 K N 2.198 122.607 120.400 0.016 0.000 2.103 105 K HA -0.028 4.292 4.320 -0.001 0.000 0.204 105 K C 0.374 176.967 176.600 -0.012 0.000 1.052 105 K CA 1.001 57.291 56.287 0.004 0.000 0.945 105 K CB 0.311 32.816 32.500 0.008 0.000 0.722 105 K HN 0.664 nan 8.250 nan 0.000 0.443 106 S N -1.223 114.464 115.700 -0.021 0.000 2.569 106 S HA 0.706 5.175 4.470 -0.001 0.000 0.280 106 S C -0.313 174.197 174.600 -0.151 0.000 1.111 106 S CA -0.444 57.715 58.200 -0.068 0.000 0.887 106 S CB 1.962 65.123 63.200 -0.065 0.000 1.095 106 S HN 0.557 nan 8.310 nan 0.000 0.476 107 G N 0.978 109.624 108.800 -0.256 0.000 2.663 107 G HA2 0.027 3.986 3.960 -0.001 0.000 0.686 107 G HA3 0.027 3.986 3.960 -0.001 0.000 0.686 107 G C 0.485 175.243 174.900 -0.237 0.000 1.288 107 G CA 0.234 45.004 45.100 -0.549 0.000 0.836 107 G HN 1.957 nan 8.290 nan 0.000 0.584 108 S N 0.011 115.616 115.700 -0.158 0.000 2.395 108 S HA 0.444 4.913 4.470 -0.001 0.000 0.225 108 S C 2.256 176.937 174.600 0.136 0.000 1.027 108 S CA 1.501 59.720 58.200 0.031 0.000 0.965 108 S CB -0.427 62.801 63.200 0.047 0.000 0.812 108 S HN 2.938 nan 8.310 nan 0.000 0.482 109 G N 1.643 110.687 108.800 0.407 0.000 2.698 109 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.233 109 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.233 109 G C -3.106 171.795 174.900 0.001 0.000 1.352 109 G CA -0.534 44.634 45.100 0.113 0.000 0.879 109 G HN 0.535 nan 8.290 nan 0.000 0.567 110 P HA 0.464 nan 4.420 nan 0.000 0.271 110 P C -0.281 176.732 177.300 -0.478 0.000 1.218 110 P CA -0.321 62.596 63.100 -0.306 0.000 0.780 110 P CB 1.194 32.667 31.700 -0.379 0.000 0.901 111 V N 3.739 123.353 119.914 -0.500 0.000 2.588 111 V HA 0.368 4.488 4.120 -0.001 0.000 0.304 111 V C -0.741 175.069 176.094 -0.473 0.000 1.042 111 V CA -0.547 61.504 62.300 -0.416 0.000 0.877 111 V CB 1.155 32.873 31.823 -0.175 0.000 0.996 111 V HN 0.412 nan 8.190 nan 0.000 0.425 112 Y N 2.601 122.869 120.300 -0.054 0.000 2.387 112 Y HA 0.740 5.289 4.550 -0.001 0.000 0.336 112 Y C 0.012 175.885 175.900 -0.046 0.000 1.067 112 Y CA -1.013 57.050 58.100 -0.061 0.000 1.114 112 Y CB 2.139 40.560 38.460 -0.065 0.000 1.208 112 Y HN 0.358 nan 8.280 nan 0.000 0.458 113 V N 2.559 122.531 119.914 0.097 0.000 2.531 113 V HA 0.566 4.685 4.120 -0.001 0.000 0.301 113 V C -0.581 175.558 176.094 0.075 0.000 1.034 113 V CA -0.755 61.594 62.300 0.081 0.000 0.865 113 V CB 1.662 33.541 31.823 0.093 0.000 0.995 113 V HN 0.851 nan 8.190 nan 0.000 0.424 114 S N 2.956 118.714 115.700 0.097 0.000 2.599 114 S HA 1.036 5.505 4.470 -0.001 0.000 0.294 114 S C -0.209 174.499 174.600 0.179 0.000 1.094 114 S CA 0.034 58.292 58.200 0.096 0.000 0.931 114 S CB 2.479 65.700 63.200 0.035 0.000 1.093 114 S HN 1.530 nan 8.310 nan 0.000 0.488 115 G N 0.411 109.352 108.800 0.235 0.000 2.428 115 G HA2 0.514 4.474 3.960 -0.001 0.000 0.305 115 G HA3 0.514 4.474 3.960 -0.001 0.000 0.305 115 G C -2.289 172.736 174.900 0.209 0.000 1.260 115 G CA -0.783 44.429 45.100 0.187 0.000 0.853 115 G HN 0.778 nan 8.290 nan 0.000 0.480 116 Q N -0.568 119.320 119.800 0.146 0.000 2.394 116 Q HA 0.476 4.816 4.340 -0.001 0.000 0.273 116 Q C -1.429 174.685 176.000 0.189 0.000 1.089 116 Q CA -0.987 54.925 55.803 0.182 0.000 0.812 116 Q CB 2.727 31.534 28.738 0.114 0.000 1.353 116 Q HN 0.555 nan 8.270 nan 0.000 0.438 117 H N 2.765 121.967 119.070 0.220 0.000 2.641 117 H HA 0.387 4.943 4.556 -0.001 0.000 0.295 117 H C -1.447 174.063 175.328 0.302 0.000 1.070 117 H CA -0.527 55.682 56.048 0.270 0.000 1.257 117 H CB 0.052 30.069 29.762 0.425 0.000 1.393 117 H HN 0.504 nan 8.280 nan 0.000 0.464 118 L N 5.356 126.875 121.223 0.493 0.000 2.307 118 L HA 0.451 4.791 4.340 -0.001 0.000 0.282 118 L C -0.347 176.701 176.870 0.297 0.000 1.051 118 L CA -1.040 53.977 54.840 0.294 0.000 0.804 118 L CB 1.707 43.859 42.059 0.156 0.000 1.197 118 L HN 0.267 nan 8.230 nan 0.000 0.431 119 V N 2.008 122.014 119.914 0.153 0.000 2.577 119 V HA 0.830 4.950 4.120 -0.001 0.000 0.303 119 V C -0.234 175.848 176.094 -0.020 0.000 1.042 119 V CA -0.458 61.839 62.300 -0.005 0.000 0.872 119 V CB 1.581 33.413 31.823 0.014 0.000 0.998 119 V HN 0.896 nan 8.190 nan 0.000 0.423 120 A N 4.527 127.307 122.820 -0.068 0.000 2.539 120 A HA 0.906 5.226 4.320 -0.001 0.000 0.296 120 A C -0.661 176.903 177.584 -0.033 0.000 1.073 120 A CA -0.724 51.297 52.037 -0.027 0.000 0.700 120 A CB 1.320 20.318 19.000 -0.003 0.000 1.296 120 A HN 0.757 nan 8.150 nan 0.000 0.405 121 L N 0.000 121.216 121.223 -0.012 0.000 2.949 121 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 121 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 121 L CB 0.000 42.061 42.059 0.003 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502