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 3lo3_1_L DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.605 174.600 0.009 0.000 1.055 -1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 -1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 0 N N 1.708 120.413 118.700 0.008 0.000 2.477 0 N HA 0.621 5.361 4.740 -0.000 0.000 0.284 0 N C -0.473 175.040 175.510 0.006 0.000 1.182 0 N CA -0.591 52.462 53.050 0.006 0.000 0.949 0 N CB 1.795 40.284 38.487 0.002 0.000 1.204 0 N HN 0.626 nan 8.380 nan 0.000 0.526 1 A N 1.213 124.036 122.820 0.005 0.000 2.923 1 A HA 0.295 4.615 4.320 -0.000 0.000 0.306 1 A C 0.001 177.576 177.584 -0.015 0.000 1.542 1 A CA -0.630 51.411 52.037 0.008 0.000 1.225 1 A CB -1.229 17.779 19.000 0.014 0.000 1.147 1 A HN 0.648 nan 8.150 nan 0.000 0.542 2 T N 2.066 116.596 114.554 -0.040 0.000 2.871 2 T HA 0.374 4.723 4.350 -0.000 0.000 0.296 2 T C 0.607 175.169 174.700 -0.230 0.000 0.998 2 T CA 0.851 62.852 62.100 -0.166 0.000 1.162 2 T CB 0.602 69.344 68.868 -0.210 0.000 0.947 2 T HN 0.854 nan 8.240 nan 0.000 0.536 3 A N 3.258 125.922 122.820 -0.260 0.000 2.320 3 A HA 0.793 5.113 4.320 -0.000 0.000 0.334 3 A C -1.268 176.133 177.584 -0.305 0.000 1.147 3 A CA -0.791 51.151 52.037 -0.159 0.000 0.820 3 A CB 0.897 19.889 19.000 -0.013 0.000 1.218 3 A HN 0.790 nan 8.150 nan 0.000 0.482 4 Y N -0.300 120.077 120.300 0.129 0.000 2.492 4 Y HA 0.553 5.103 4.550 0.000 0.000 0.346 4 Y C -0.299 175.678 175.900 0.129 0.000 0.997 4 Y CA -0.463 57.719 58.100 0.137 0.000 1.025 4 Y CB 2.099 40.597 38.460 0.065 0.000 1.263 4 Y HN 0.504 nan 8.280 nan 0.000 0.454 5 I N 4.500 125.262 120.570 0.320 0.000 2.355 5 I HA 0.367 4.537 4.170 -0.000 0.000 0.288 5 I C -0.703 175.497 176.117 0.137 0.000 0.999 5 I CA -0.407 61.027 61.300 0.223 0.000 1.163 5 I CB 0.946 39.120 38.000 0.291 0.000 1.316 5 I HN 0.458 nan 8.210 nan 0.000 0.454 6 I N 7.064 127.675 120.570 0.068 0.000 2.342 6 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 6 I C -0.280 175.757 176.117 -0.132 0.000 1.010 6 I CA -0.532 60.758 61.300 -0.017 0.000 1.308 6 I CB 1.424 39.417 38.000 -0.012 0.000 1.400 6 I HN 0.198 nan 8.210 nan 0.000 0.488 7 V N 5.717 125.493 119.914 -0.230 0.000 2.427 7 V HA 0.555 4.675 4.120 -0.000 0.000 0.286 7 V C 0.561 176.518 176.094 -0.228 0.000 1.034 7 V CA -0.499 61.529 62.300 -0.454 0.000 0.893 7 V CB 1.525 32.980 31.823 -0.614 0.000 0.982 7 V HN 0.876 nan 8.190 nan 0.000 0.452 8 G N 4.914 113.559 108.800 -0.257 0.000 2.417 8 G HA2 0.718 4.678 3.960 -0.000 0.000 0.320 8 G HA3 0.718 4.678 3.960 -0.000 0.000 0.320 8 G C -1.141 173.351 174.900 -0.680 0.000 1.204 8 G CA -0.443 44.503 45.100 -0.257 0.000 0.923 8 G HN 0.758 nan 8.290 nan 0.000 0.466 9 L N -0.398 120.595 121.223 -0.383 0.000 2.393 9 L HA 0.927 5.267 4.340 -0.000 0.000 0.260 9 L C -0.415 176.515 176.870 0.100 0.000 1.002 9 L CA -0.925 53.807 54.840 -0.179 0.000 0.818 9 L CB 2.145 44.183 42.059 -0.035 0.000 1.369 9 L HN 0.250 nan 8.230 nan 0.000 0.412 10 T N 1.085 115.748 114.554 0.181 0.000 2.906 10 T HA 0.539 4.889 4.350 -0.000 0.000 0.302 10 T C -2.741 172.012 174.700 0.087 0.000 1.002 10 T CA -0.969 61.220 62.100 0.149 0.000 0.988 10 T CB 1.508 70.466 68.868 0.150 0.000 0.972 10 T HN 0.472 nan 8.240 nan 0.000 0.447 11 P HA 0.209 nan 4.420 nan 0.000 0.265 11 P C 0.331 177.655 177.300 0.041 0.000 1.193 11 P CA -0.066 63.068 63.100 0.056 0.000 0.765 11 P CB 1.128 32.860 31.700 0.053 0.000 0.823 12 K N 0.972 121.392 120.400 0.034 0.000 2.847 12 K HA 0.103 4.423 4.320 -0.000 0.000 0.251 12 K C 0.078 176.690 176.600 0.020 0.000 1.299 12 K CA -0.209 56.092 56.287 0.022 0.000 0.926 12 K CB -0.049 32.459 32.500 0.014 0.000 1.824 12 K HN 0.395 nan 8.250 nan 0.000 0.388 13 D N 1.216 121.627 120.400 0.018 0.000 2.411 13 D HA 0.196 4.836 4.640 -0.000 0.000 0.225 13 D C 0.479 176.797 176.300 0.028 0.000 1.156 13 D CA -0.034 53.977 54.000 0.018 0.000 0.874 13 D CB 1.559 42.365 40.800 0.011 0.000 1.034 13 D HN 0.386 nan 8.370 nan 0.000 0.502 14 A N 4.336 127.174 122.820 0.030 0.000 2.024 14 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 14 A C 1.902 179.510 177.584 0.041 0.000 1.164 14 A CA 1.354 53.414 52.037 0.038 0.000 0.643 14 A CB -0.312 18.708 19.000 0.032 0.000 0.806 14 A HN 0.734 nan 8.150 nan 0.000 0.451 15 E N -0.135 120.084 120.200 0.032 0.000 2.015 15 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 15 E C 1.680 178.305 176.600 0.042 0.000 0.991 15 E CA 1.103 57.522 56.400 0.032 0.000 0.802 15 E CB -0.176 29.537 29.700 0.022 0.000 0.759 15 E HN 0.357 nan 8.360 nan 0.000 0.447 16 K N 0.830 121.252 120.400 0.037 0.000 2.152 16 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 16 K C 2.255 178.903 176.600 0.080 0.000 1.048 16 K CA 0.513 56.826 56.287 0.042 0.000 0.933 16 K CB -0.411 32.099 32.500 0.017 0.000 0.721 16 K HN 0.309 nan 8.250 nan 0.000 0.447 17 L N 0.989 122.262 121.223 0.084 0.000 2.109 17 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 17 L C 2.645 179.617 176.870 0.170 0.000 1.086 17 L CA 1.163 56.085 54.840 0.137 0.000 0.760 17 L CB -0.144 41.980 42.059 0.108 0.000 0.910 17 L HN 0.271 nan 8.230 nan 0.000 0.437 18 Q N -0.135 119.729 119.800 0.107 0.000 2.172 18 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 18 Q C 1.905 177.950 176.000 0.076 0.000 0.964 18 Q CA 1.380 57.232 55.803 0.082 0.000 0.855 18 Q CB 0.138 28.908 28.738 0.054 0.000 0.918 18 Q HN 0.628 nan 8.270 nan 0.000 0.444 19 Q N -0.990 118.860 119.800 0.084 0.000 2.123 19 Q HA -0.154 4.186 4.340 -0.000 0.000 0.199 19 Q C 1.806 177.865 176.000 0.098 0.000 0.966 19 Q CA 1.270 57.115 55.803 0.070 0.000 0.845 19 Q CB -0.199 28.574 28.738 0.058 0.000 0.907 19 Q HN 0.379 nan 8.270 nan 0.000 0.439 20 Y N 1.101 121.410 120.300 0.014 0.000 2.181 20 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 20 Y C 2.072 178.006 175.900 0.056 0.000 1.146 20 Y CA 1.601 59.712 58.100 0.018 0.000 1.164 20 Y CB -0.739 37.737 38.460 0.026 0.000 0.982 20 Y HN 0.035 nan 8.280 nan 0.000 0.515 21 G N 0.278 109.069 108.800 -0.015 0.000 2.587 21 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.217 21 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.217 21 G C 1.883 176.719 174.900 -0.108 0.000 1.240 21 G CA 1.534 46.578 45.100 -0.093 0.000 0.794 21 G HN 0.626 nan 8.290 nan 0.000 0.580 22 A N 0.053 122.850 122.820 -0.039 0.000 2.084 22 A HA -0.067 4.253 4.320 -0.000 0.000 0.221 22 A C 2.419 179.983 177.584 -0.033 0.000 1.161 22 A CA 1.976 53.999 52.037 -0.024 0.000 0.653 22 A CB -0.330 18.669 19.000 -0.003 0.000 0.802 22 A HN 0.387 nan 8.150 nan 0.000 0.457 23 R N -1.498 118.965 120.500 -0.063 0.000 2.223 23 R HA 0.130 4.470 4.340 -0.000 0.000 0.198 23 R C 1.875 178.154 176.300 -0.035 0.000 0.984 23 R CA 0.693 56.767 56.100 -0.042 0.000 1.018 23 R CB -0.092 30.184 30.300 -0.039 0.000 0.945 23 R HN 0.350 nan 8.270 nan 0.000 0.479 24 V N 0.711 120.561 119.914 -0.107 0.000 2.261 24 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 24 V C 2.322 178.485 176.094 0.115 0.000 1.047 24 V CA 2.128 64.425 62.300 -0.005 0.000 1.015 24 V CB -0.666 31.079 31.823 -0.130 0.000 0.642 24 V HN 0.415 nan 8.190 nan 0.000 0.446 25 A N -0.918 121.930 122.820 0.046 0.000 1.948 25 A HA -0.285 4.035 4.320 -0.000 0.000 0.220 25 A C 2.516 180.150 177.584 0.082 0.000 1.177 25 A CA 2.384 54.448 52.037 0.045 0.000 0.636 25 A CB -0.852 18.153 19.000 0.008 0.000 0.815 25 A HN 0.471 nan 8.150 nan 0.000 0.449 26 S N -0.682 115.072 115.700 0.089 0.000 2.359 26 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 26 S C 2.246 176.957 174.600 0.186 0.000 1.035 26 S CA 2.363 60.627 58.200 0.106 0.000 1.018 26 S CB -0.617 62.632 63.200 0.081 0.000 0.876 26 S HN 0.906 nan 8.310 nan 0.000 0.448 27 T N 0.014 114.734 114.554 0.276 0.000 3.007 27 T HA 0.070 4.420 4.350 -0.000 0.000 0.270 27 T C 1.628 176.714 174.700 0.643 0.000 1.107 27 T CA 0.815 63.180 62.100 0.441 0.000 1.118 27 T CB -0.397 68.760 68.868 0.482 0.000 0.889 27 T HN 0.346 nan 8.240 nan 0.000 0.506 28 L N 0.239 121.704 121.223 0.404 0.000 2.270 28 L HA 0.239 4.579 4.340 -0.000 0.000 0.210 28 L C 3.234 180.193 176.870 0.150 0.000 1.104 28 L CA 0.646 55.565 54.840 0.131 0.000 0.804 28 L CB -0.667 41.304 42.059 -0.147 0.000 0.937 28 L HN 0.361 nan 8.230 nan 0.000 0.450 29 A N 1.441 124.347 122.820 0.144 0.000 1.892 29 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 29 A C 2.239 179.866 177.584 0.071 0.000 1.188 29 A CA 2.107 54.190 52.037 0.077 0.000 0.631 29 A CB -0.419 18.619 19.000 0.064 0.000 0.822 29 A HN 0.481 nan 8.150 nan 0.000 0.447 30 K N -1.882 118.575 120.400 0.096 0.000 2.486 30 K HA -0.028 4.292 4.320 -0.000 0.000 0.194 30 K C 0.401 176.819 176.600 -0.303 0.000 1.033 30 K CA 0.971 57.196 56.287 -0.105 0.000 1.004 30 K CB -0.214 32.185 32.500 -0.169 0.000 0.798 30 K HN 0.591 nan 8.250 nan 0.000 0.495 31 Y N 0.986 121.394 120.300 0.179 0.000 2.531 31 Y HA 0.202 4.752 4.550 -0.000 0.000 0.249 31 Y C 0.380 176.395 175.900 0.192 0.000 1.168 31 Y CA -0.416 57.825 58.100 0.235 0.000 1.226 31 Y CB 0.895 39.586 38.460 0.386 0.000 1.177 31 Y HN -0.009 nan 8.280 nan 0.000 0.527 32 S N -0.048 115.734 115.700 0.137 0.000 3.445 32 S HA -0.196 4.274 4.470 -0.000 0.000 0.319 32 S C 1.017 175.524 174.600 -0.155 0.000 1.209 32 S CA 0.443 58.646 58.200 0.005 0.000 0.934 32 S CB -1.487 61.726 63.200 0.022 0.000 0.999 32 S HN 0.750 nan 8.310 nan 0.000 0.582 33 G N 0.436 109.019 108.800 -0.361 0.000 2.588 33 G HA2 0.569 4.529 3.960 -0.000 0.000 0.281 33 G HA3 0.569 4.529 3.960 -0.000 0.000 0.281 33 G C -0.424 174.023 174.900 -0.754 0.000 1.236 33 G CA 0.184 44.543 45.100 -1.234 0.000 0.969 33 G HN 0.562 nan 8.290 nan 0.000 0.504 34 E N -1.861 117.868 120.200 -0.784 0.000 2.401 34 E HA 0.230 4.580 4.350 -0.000 0.000 0.283 34 E C -1.845 174.572 176.600 -0.305 0.000 1.053 34 E CA -0.776 55.379 56.400 -0.408 0.000 0.842 34 E CB 1.459 30.997 29.700 -0.270 0.000 1.222 34 E HN 0.333 nan 8.360 nan 0.000 0.429 35 V N 5.205 125.006 119.914 -0.188 0.000 2.389 35 V HA 0.127 4.247 4.120 -0.000 0.000 0.264 35 V C 1.288 177.337 176.094 -0.075 0.000 1.049 35 V CA -0.090 62.142 62.300 -0.113 0.000 0.932 35 V CB 0.402 32.181 31.823 -0.074 0.000 1.011 35 V HN 0.656 nan 8.190 nan 0.000 0.475 36 L N 4.296 125.490 121.223 -0.048 0.000 2.509 36 L HA 0.542 4.882 4.340 -0.000 0.000 0.222 36 L C 0.430 177.282 176.870 -0.030 0.000 1.123 36 L CA 0.529 55.351 54.840 -0.029 0.000 0.856 36 L CB 0.700 42.758 42.059 -0.001 0.000 0.985 36 L HN 0.470 nan 8.230 nan 0.000 0.456 37 V N 0.527 120.421 119.914 -0.032 0.000 2.809 37 V HA 0.411 4.531 4.120 -0.000 0.000 0.290 37 V C -1.419 174.661 176.094 -0.023 0.000 1.305 37 V CA -0.570 61.712 62.300 -0.030 0.000 0.939 37 V CB 1.855 33.654 31.823 -0.040 0.000 1.081 37 V HN 0.313 nan 8.190 nan 0.000 0.439 38 K N 4.487 124.879 120.400 -0.013 0.000 2.156 38 K HA 0.986 5.306 4.320 -0.000 0.000 0.250 38 K C -0.056 176.545 176.600 0.002 0.000 0.955 38 K CA -0.169 56.118 56.287 0.000 0.000 0.855 38 K CB 2.090 34.596 32.500 0.010 0.000 1.101 38 K HN 1.335 nan 8.250 nan 0.000 0.434 39 G N 0.154 108.961 108.800 0.012 0.000 2.378 39 G HA2 0.164 4.124 3.960 -0.000 0.000 0.302 39 G HA3 0.164 4.124 3.960 -0.000 0.000 0.302 39 G C -0.954 173.963 174.900 0.029 0.000 1.669 39 G CA -0.883 44.226 45.100 0.014 0.000 0.920 39 G HN 0.561 nan 8.290 nan 0.000 0.697 40 S N -0.722 114.999 115.700 0.036 0.000 2.608 40 S HA 0.720 5.190 4.470 -0.000 0.000 0.261 40 S C 0.062 174.692 174.600 0.049 0.000 1.314 40 S CA -0.581 57.651 58.200 0.054 0.000 0.992 40 S CB 1.800 65.029 63.200 0.049 0.000 0.935 40 S HN 1.258 nan 8.310 nan 0.000 0.564 41 V N 1.526 121.485 119.914 0.076 0.000 2.448 41 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 41 V C -0.015 176.115 176.094 0.059 0.000 1.025 41 V CA -0.653 61.686 62.300 0.064 0.000 0.859 41 V CB 1.368 33.263 31.823 0.120 0.000 0.988 41 V HN 1.013 nan 8.190 nan 0.000 0.431 42 E N 3.933 124.150 120.200 0.029 0.000 2.174 42 E HA 0.288 4.638 4.350 -0.000 0.000 0.282 42 E C -0.589 176.024 176.600 0.023 0.000 0.992 42 E CA -0.735 55.682 56.400 0.028 0.000 0.803 42 E CB 0.940 30.650 29.700 0.016 0.000 1.090 42 E HN 0.529 nan 8.360 nan 0.000 0.396 43 Q N 3.915 123.738 119.800 0.038 0.000 2.313 43 Q HA 0.095 4.435 4.340 -0.000 0.000 0.266 43 Q C 0.605 176.622 176.000 0.028 0.000 0.989 43 Q CA 0.376 56.200 55.803 0.036 0.000 0.890 43 Q CB 1.336 30.103 28.738 0.049 0.000 1.200 43 Q HN 0.756 nan 8.270 nan 0.000 0.396 44 L N 1.324 122.566 121.223 0.031 0.000 2.425 44 L HA 0.194 4.534 4.340 -0.000 0.000 0.215 44 L C 0.874 177.815 176.870 0.119 0.000 1.065 44 L CA 0.279 55.150 54.840 0.052 0.000 0.842 44 L CB 0.372 42.451 42.059 0.034 0.000 1.033 44 L HN 0.589 nan 8.230 nan 0.000 0.474 45 H N -0.574 118.493 119.070 -0.005 0.000 3.085 45 H HA 0.375 4.931 4.556 0.000 0.000 0.356 45 H C -0.101 175.236 175.328 0.016 0.000 1.178 45 H CA 0.301 56.351 56.048 0.003 0.000 1.214 45 H CB 2.023 31.782 29.762 -0.005 0.000 1.881 45 H HN 0.175 nan 8.280 nan 0.000 0.538 46 G N 3.284 111.623 108.800 -0.768 0.000 2.641 46 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 46 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 46 G C -0.887 173.930 174.900 -0.140 0.000 1.315 46 G CA 0.026 44.846 45.100 -0.466 0.000 0.907 46 G HN 0.680 nan 8.290 nan 0.000 0.572 47 K N -0.947 119.424 120.400 -0.047 0.000 2.203 47 K HA 0.652 4.972 4.320 -0.000 0.000 0.251 47 K C -1.419 175.277 176.600 0.160 0.000 0.944 47 K CA -0.591 55.715 56.287 0.031 0.000 0.829 47 K CB 2.006 34.504 32.500 -0.003 0.000 1.125 47 K HN 0.447 nan 8.250 nan 0.000 0.430 48 F N 1.841 121.775 119.950 -0.027 0.000 2.573 48 F HA 0.209 4.736 4.527 -0.000 0.000 0.316 48 F C 0.060 175.844 175.800 -0.027 0.000 1.148 48 F CA -0.884 57.114 58.000 -0.003 0.000 0.940 48 F CB 1.530 40.543 39.000 0.021 0.000 1.214 48 F HN 0.541 nan 8.300 nan 0.000 0.448 49 E N 2.687 122.506 120.200 -0.635 0.000 2.482 49 E HA 0.048 4.398 4.350 -0.000 0.000 0.196 49 E C -0.004 176.084 176.600 -0.853 0.000 1.047 49 E CA 0.700 56.725 56.400 -0.625 0.000 0.869 49 E CB -0.116 29.244 29.700 -0.566 0.000 0.836 49 E HN 0.429 nan 8.360 nan 0.000 0.520 50 H N -0.211 118.263 119.070 -0.993 0.000 2.713 50 H HA 0.372 4.928 4.556 -0.000 0.000 0.340 50 H C 0.479 175.700 175.328 -0.178 0.000 1.271 50 H CA -0.588 55.138 56.048 -0.537 0.000 1.306 50 H CB 1.380 30.843 29.762 -0.498 0.000 1.839 50 H HN -0.120 nan 8.280 nan 0.000 0.627 51 K N -0.169 120.312 120.400 0.135 0.000 2.348 51 K HA 0.388 4.708 4.320 -0.000 0.000 0.194 51 K C 0.087 176.798 176.600 0.185 0.000 1.052 51 K CA 0.153 56.525 56.287 0.142 0.000 1.004 51 K CB 1.113 33.663 32.500 0.084 0.000 0.873 51 K HN 0.483 nan 8.250 nan 0.000 0.523 52 A N 0.849 123.795 122.820 0.212 0.000 2.606 52 A HA 0.470 4.790 4.320 -0.000 0.000 0.293 52 A C -1.583 176.098 177.584 0.161 0.000 1.082 52 A CA -0.857 51.276 52.037 0.161 0.000 0.685 52 A CB 1.417 20.473 19.000 0.094 0.000 1.284 52 A HN -0.055 nan 8.150 nan 0.000 0.408 53 Q N 0.191 120.041 119.800 0.083 0.000 2.377 53 Q HA 0.659 4.999 4.340 -0.000 0.000 0.271 53 Q C -1.326 174.667 176.000 -0.012 0.000 1.077 53 Q CA -0.857 54.961 55.803 0.025 0.000 0.820 53 Q CB 2.591 31.311 28.738 -0.030 0.000 1.347 53 Q HN 0.493 nan 8.270 nan 0.000 0.444 54 V N 2.705 122.594 119.914 -0.043 0.000 2.604 54 V HA 0.527 4.647 4.120 -0.000 0.000 0.305 54 V C -0.412 175.654 176.094 -0.047 0.000 1.043 54 V CA -0.668 61.611 62.300 -0.035 0.000 0.888 54 V CB 2.024 33.838 31.823 -0.015 0.000 0.995 54 V HN 0.620 nan 8.190 nan 0.000 0.429 55 I N 5.276 125.827 120.570 -0.032 0.000 2.362 55 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 55 I C -1.132 174.996 176.117 0.018 0.000 0.994 55 I CA -0.679 60.616 61.300 -0.009 0.000 1.158 55 I CB 1.649 39.623 38.000 -0.042 0.000 1.315 55 I HN 0.263 nan 8.210 nan 0.000 0.451 56 L N 6.175 127.437 121.223 0.064 0.000 2.309 56 L HA 0.415 4.755 4.340 -0.000 0.000 0.282 56 L C 0.110 177.030 176.870 0.084 0.000 1.036 56 L CA -0.399 54.428 54.840 -0.022 0.000 0.806 56 L CB 1.309 43.336 42.059 -0.053 0.000 1.220 56 L HN 0.593 nan 8.230 nan 0.000 0.429 57 E N 2.798 122.903 120.200 -0.158 0.000 2.171 57 E HA 0.571 4.920 4.350 -0.000 0.000 0.271 57 E C -1.589 174.696 176.600 -0.524 0.000 0.916 57 E CA -0.368 55.892 56.400 -0.234 0.000 0.774 57 E CB 0.951 30.602 29.700 -0.083 0.000 1.128 57 E HN 0.342 nan 8.360 nan 0.000 0.403 58 F N 3.316 123.093 119.950 -0.289 0.000 2.611 58 F HA 0.391 4.918 4.527 -0.000 0.000 0.324 58 F C -1.728 173.960 175.800 -0.186 0.000 1.061 58 F CA -2.304 55.584 58.000 -0.187 0.000 0.954 58 F CB 2.007 40.933 39.000 -0.123 0.000 1.301 58 F HN 0.418 nan 8.300 nan 0.000 0.482 59 P HA 0.013 nan 4.420 nan 0.000 0.233 59 P C -0.562 176.754 177.300 0.028 0.000 1.167 59 P CA 0.764 63.879 63.100 0.023 0.000 0.770 59 P CB 0.285 32.010 31.700 0.041 0.000 0.837 60 S N -2.819 112.920 115.700 0.065 0.000 2.565 60 S HA 0.300 4.770 4.470 -0.000 0.000 0.274 60 S C 0.642 175.266 174.600 0.040 0.000 1.144 60 S CA -0.943 57.282 58.200 0.040 0.000 0.849 60 S CB 1.119 64.347 63.200 0.047 0.000 1.103 60 S HN -0.106 nan 8.310 nan 0.000 0.455 61 R N 0.730 121.244 120.500 0.024 0.000 2.139 61 R HA -0.131 4.209 4.340 -0.000 0.000 0.243 61 R C 1.462 177.792 176.300 0.050 0.000 1.145 61 R CA 1.984 58.100 56.100 0.026 0.000 0.976 61 R CB -0.272 30.041 30.300 0.023 0.000 0.866 61 R HN 0.754 nan 8.270 nan 0.000 0.449 62 E N 0.733 120.969 120.200 0.059 0.000 2.028 62 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 62 E C 1.660 178.351 176.600 0.151 0.000 0.988 62 E CA 1.263 57.724 56.400 0.100 0.000 0.799 62 E CB -0.254 29.495 29.700 0.082 0.000 0.755 62 E HN 0.445 nan 8.360 nan 0.000 0.447 63 D N 0.646 121.133 120.400 0.145 0.000 2.104 63 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 63 D C 1.858 178.121 176.300 -0.061 0.000 0.994 63 D CA 1.366 55.512 54.000 0.243 0.000 0.830 63 D CB -0.170 40.816 40.800 0.311 0.000 0.959 63 D HN 0.108 nan 8.370 nan 0.000 0.452 64 A N 0.849 123.436 122.820 -0.389 0.000 1.849 64 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 64 A C 2.252 179.627 177.584 -0.348 0.000 1.202 64 A CA 1.840 53.285 52.037 -0.987 0.000 0.629 64 A CB -1.457 17.216 19.000 -0.545 0.000 0.834 64 A HN 0.351 nan 8.150 nan 0.000 0.447 65 Y N 1.285 121.491 120.300 -0.157 0.000 2.114 65 Y HA -0.289 4.261 4.550 -0.000 0.000 0.282 65 Y C 2.368 178.331 175.900 0.105 0.000 1.165 65 Y CA 2.397 60.509 58.100 0.019 0.000 1.148 65 Y CB -0.281 38.210 38.460 0.051 0.000 0.972 65 Y HN 0.359 nan 8.280 nan 0.000 0.504 66 N N -0.274 118.558 118.700 0.221 0.000 2.149 66 N HA -0.242 4.498 4.740 -0.000 0.000 0.188 66 N C 1.495 176.808 175.510 -0.327 0.000 1.019 66 N CA 1.564 54.676 53.050 0.104 0.000 0.857 66 N CB -1.125 37.532 38.487 0.282 0.000 0.997 66 N HN 0.676 nan 8.380 nan 0.000 0.426 67 W N 1.416 122.206 121.300 -0.850 0.000 2.311 67 W HA -0.272 4.388 4.660 -0.000 0.000 0.326 67 W C 2.275 178.422 176.519 -0.621 0.000 1.239 67 W CA 1.513 58.173 57.345 -1.142 0.000 1.258 67 W CB -1.187 27.811 29.460 -0.770 0.000 1.165 67 W HN 0.120 nan 8.180 nan 0.000 0.466 68 Y N 0.488 120.277 120.300 -0.852 0.000 2.228 68 Y HA -0.313 4.237 4.550 0.000 0.000 0.285 68 Y C 1.852 177.184 175.900 -0.947 0.000 1.178 68 Y CA 2.683 60.048 58.100 -1.225 0.000 1.202 68 Y CB -0.717 37.195 38.460 -0.913 0.000 0.974 68 Y HN 0.157 nan 8.280 nan 0.000 0.527 69 H N -1.236 117.565 119.070 -0.448 0.000 2.520 69 H HA 0.222 4.778 4.556 -0.000 0.000 0.284 69 H C 0.632 175.814 175.328 -0.244 0.000 1.037 69 H CA 0.230 56.090 56.048 -0.314 0.000 1.168 69 H CB -0.052 29.552 29.762 -0.263 0.000 1.497 69 H HN 0.091 nan 8.280 nan 0.000 0.547 70 S N 0.084 115.633 115.700 -0.251 0.000 2.565 70 S HA 0.000 4.470 4.470 -0.000 0.000 0.276 70 S C 1.481 176.020 174.600 -0.101 0.000 1.326 70 S CA -0.692 57.442 58.200 -0.110 0.000 1.045 70 S CB 1.795 64.937 63.200 -0.097 0.000 0.918 70 S HN 0.263 nan 8.310 nan 0.000 0.505 71 E N 1.933 122.119 120.200 -0.024 0.000 2.085 71 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 71 E C 1.511 178.076 176.600 -0.060 0.000 0.994 71 E CA 1.641 58.015 56.400 -0.043 0.000 0.801 71 E CB -0.418 29.277 29.700 -0.008 0.000 0.743 71 E HN 0.867 nan 8.360 nan 0.000 0.453 72 E N -0.270 119.924 120.200 -0.009 0.000 2.045 72 E HA -0.237 4.113 4.350 -0.000 0.000 0.212 72 E C 1.979 178.541 176.600 -0.064 0.000 1.039 72 E CA 1.954 58.357 56.400 0.005 0.000 0.860 72 E CB -0.711 29.048 29.700 0.099 0.000 0.776 72 E HN 0.356 nan 8.360 nan 0.000 0.467 73 Y N 1.198 121.338 120.300 -0.266 0.000 2.224 73 Y HA -0.229 4.321 4.550 0.000 0.000 0.289 73 Y C 2.172 177.824 175.900 -0.414 0.000 1.146 73 Y CA 1.495 59.346 58.100 -0.414 0.000 1.182 73 Y CB 0.056 37.971 38.460 -0.908 0.000 0.983 73 Y HN 0.035 nan 8.280 nan 0.000 0.524 74 Q N -0.086 119.495 119.800 -0.366 0.000 2.135 74 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 74 Q C 2.443 178.241 176.000 -0.335 0.000 0.981 74 Q CA 1.512 57.086 55.803 -0.381 0.000 0.856 74 Q CB -0.616 27.978 28.738 -0.239 0.000 0.902 74 Q HN 0.615 nan 8.270 nan 0.000 0.425 75 A N 0.346 123.019 122.820 -0.245 0.000 2.119 75 A HA -0.024 4.296 4.320 -0.000 0.000 0.217 75 A C 1.989 179.450 177.584 -0.205 0.000 1.153 75 A CA 0.440 52.367 52.037 -0.183 0.000 0.692 75 A CB -0.369 18.562 19.000 -0.114 0.000 0.799 75 A HN 0.284 nan 8.150 nan 0.000 0.458 76 L N -0.652 120.390 121.223 -0.302 0.000 2.552 76 L HA 0.007 4.347 4.340 -0.000 0.000 0.227 76 L C 2.024 178.712 176.870 -0.303 0.000 1.146 76 L CA 0.301 54.988 54.840 -0.255 0.000 0.858 76 L CB -0.340 41.553 42.059 -0.277 0.000 0.969 76 L HN 0.399 nan 8.230 nan 0.000 0.451 77 I N -0.845 119.470 120.570 -0.425 0.000 2.233 77 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 77 I C 2.502 178.462 176.117 -0.263 0.000 1.093 77 I CA 0.743 61.795 61.300 -0.413 0.000 1.380 77 I CB -0.162 37.587 38.000 -0.418 0.000 1.067 77 I HN 0.195 nan 8.210 nan 0.000 0.413 78 S N 0.424 116.007 115.700 -0.196 0.000 2.412 78 S HA -0.386 4.084 4.470 -0.000 0.000 0.246 78 S C 2.092 176.620 174.600 -0.121 0.000 1.073 78 S CA 2.740 60.861 58.200 -0.132 0.000 1.186 78 S CB -1.109 62.030 63.200 -0.103 0.000 1.084 78 S HN 0.645 nan 8.310 nan 0.000 0.434 79 T N 1.792 116.281 114.554 -0.108 0.000 2.857 79 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 79 T C 1.924 176.549 174.700 -0.126 0.000 1.048 79 T CA 1.271 63.325 62.100 -0.076 0.000 1.139 79 T CB -0.349 68.507 68.868 -0.020 0.000 0.874 79 T HN 0.306 nan 8.240 nan 0.000 0.455 80 R N 0.835 121.183 120.500 -0.253 0.000 2.117 80 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 80 R C 1.461 177.569 176.300 -0.319 0.000 1.143 80 R CA 2.144 57.917 56.100 -0.544 0.000 0.968 80 R CB -0.828 28.810 30.300 -1.105 0.000 0.863 80 R HN 0.442 nan 8.270 nan 0.000 0.444 81 D N 0.521 120.793 120.400 -0.213 0.000 2.269 81 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 81 D C 1.961 178.215 176.300 -0.077 0.000 0.963 81 D CA 0.596 54.524 54.000 -0.120 0.000 0.864 81 D CB 0.007 40.750 40.800 -0.096 0.000 0.936 81 D HN 0.299 nan 8.370 nan 0.000 0.505 82 L N 0.320 121.497 121.223 -0.078 0.000 2.095 82 L HA 0.089 4.429 4.340 -0.000 0.000 0.204 82 L C 1.736 178.588 176.870 -0.029 0.000 1.080 82 L CA 0.476 55.290 54.840 -0.043 0.000 0.759 82 L CB -0.732 41.306 42.059 -0.035 0.000 0.914 82 L HN -0.020 nan 8.230 nan 0.000 0.439 86 S N 1.082 116.865 115.700 0.139 0.000 2.685 86 S HA 0.878 5.348 4.470 -0.000 0.000 0.282 86 S C -1.442 173.209 174.600 0.085 0.000 1.159 86 S CA -0.910 57.306 58.200 0.026 0.000 0.833 86 S CB 2.460 65.813 63.200 0.255 0.000 1.151 86 S HN 0.406 nan 8.310 nan 0.000 0.485 87 Q N 0.031 119.824 119.800 -0.011 0.000 2.263 87 Q HA 0.619 4.958 4.340 -0.000 0.000 0.266 87 Q C -1.995 174.093 176.000 0.147 0.000 1.002 87 Q CA -0.663 55.225 55.803 0.141 0.000 0.790 87 Q CB 1.063 29.863 28.738 0.102 0.000 1.272 87 Q HN 0.631 nan 8.270 nan 0.000 0.435 88 F N 1.953 121.899 119.950 -0.007 0.000 2.388 88 F HA 0.381 4.908 4.527 -0.000 0.000 0.358 88 F C -0.129 175.642 175.800 -0.049 0.000 1.122 88 F CA -0.799 57.188 58.000 -0.023 0.000 1.056 88 F CB 2.018 40.967 39.000 -0.084 0.000 1.155 88 F HN 0.497 nan 8.300 nan 0.000 0.461 89 Q N 3.524 123.386 119.800 0.104 0.000 2.307 89 Q HA 0.461 4.801 4.340 -0.000 0.000 0.262 89 Q C -1.082 174.969 176.000 0.084 0.000 0.961 89 Q CA -0.722 55.128 55.803 0.078 0.000 0.882 89 Q CB 2.167 30.944 28.738 0.066 0.000 1.264 89 Q HN 0.518 nan 8.270 nan 0.000 0.446 90 L N 4.371 125.638 121.223 0.074 0.000 2.264 90 L HA 0.619 4.959 4.340 -0.000 0.000 0.289 90 L C -1.469 175.459 176.870 0.097 0.000 1.044 90 L CA -0.004 54.891 54.840 0.091 0.000 0.807 90 L CB 0.443 42.555 42.059 0.090 0.000 1.192 90 L HN 0.632 nan 8.230 nan 0.000 0.425 91 I N 5.211 125.854 120.570 0.121 0.000 2.533 91 I HA 0.876 5.046 4.170 -0.000 0.000 0.290 91 I C 0.346 176.548 176.117 0.142 0.000 1.056 91 I CA -0.433 60.940 61.300 0.123 0.000 1.057 91 I CB 1.814 39.892 38.000 0.130 0.000 1.240 91 I HN 0.853 nan 8.210 nan 0.000 0.423 92 G N 0.000 108.863 108.800 0.104 0.000 5.446 92 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 92 G CA 0.000 45.158 45.100 0.096 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925