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 2bfv_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPPS LPVSLGDQVS IScRSSQSLV SNNRRNYLHW YLQKPGQSPK DATA SEQUENCE LVIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVAAEDLGL YFcSQSSHVP DATA SEQUENCE LTFGSGTKLE IK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.282 176.300 -0.030 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 2 I N 1.471 122.020 120.570 -0.035 0.000 2.496 2 I HA 0.158 4.326 4.170 -0.004 0.000 0.285 2 I C 0.619 176.731 176.117 -0.008 0.000 1.080 2 I CA -0.036 61.244 61.300 -0.033 0.000 1.404 2 I CB 0.911 38.890 38.000 -0.036 0.000 1.403 2 I HN 0.293 nan 8.210 nan 0.000 0.539 3 E N 6.853 127.053 120.200 0.001 0.000 2.146 3 E HA 0.411 4.759 4.350 -0.004 0.000 0.282 3 E C -1.215 175.402 176.600 0.028 0.000 0.989 3 E CA -0.530 55.882 56.400 0.020 0.000 0.799 3 E CB 0.949 30.663 29.700 0.023 0.000 1.088 3 E HN 0.464 nan 8.360 nan 0.000 0.397 4 L N 4.787 126.031 121.223 0.035 0.000 2.283 4 L HA 0.325 4.663 4.340 -0.004 0.000 0.281 4 L C -0.381 176.528 176.870 0.066 0.000 1.033 4 L CA -0.577 54.284 54.840 0.035 0.000 0.848 4 L CB 1.354 43.410 42.059 -0.006 0.000 1.226 4 L HN 0.517 nan 8.230 nan 0.000 0.429 5 T N 2.559 117.157 114.554 0.072 0.000 2.780 5 T HA 0.314 4.662 4.350 -0.004 0.000 0.294 5 T C -0.113 174.650 174.700 0.105 0.000 0.949 5 T CA -0.358 61.793 62.100 0.085 0.000 1.074 5 T CB 0.944 69.855 68.868 0.072 0.000 0.910 5 T HN 0.460 nan 8.240 nan 0.000 0.501 6 Q N 1.776 121.648 119.800 0.121 0.000 2.333 6 Q HA 0.592 4.929 4.340 -0.004 0.000 0.267 6 Q C -0.849 175.230 176.000 0.131 0.000 1.012 6 Q CA -0.647 55.248 55.803 0.155 0.000 0.824 6 Q CB 2.042 30.891 28.738 0.186 0.000 1.290 6 Q HN 0.493 nan 8.270 nan 0.000 0.449 7 S N 3.103 118.881 115.700 0.130 0.000 2.532 7 S HA 0.609 5.077 4.470 -0.004 0.000 0.299 7 S C -2.519 172.131 174.600 0.083 0.000 1.105 7 S CA -1.182 57.073 58.200 0.092 0.000 1.018 7 S CB 1.624 64.868 63.200 0.074 0.000 1.021 7 S HN 0.418 nan 8.310 nan 0.000 0.483 8 P HA 0.371 nan 4.420 nan 0.000 0.284 8 P C -2.326 175.012 177.300 0.063 0.000 1.258 8 P CA -1.830 61.301 63.100 0.053 0.000 0.824 8 P CB 0.827 32.547 31.700 0.034 0.000 1.038 9 P HA -0.040 nan 4.420 nan 0.000 0.223 9 P C 0.428 177.759 177.300 0.051 0.000 1.151 9 P CA 1.151 64.288 63.100 0.062 0.000 0.787 9 P CB 0.421 32.157 31.700 0.060 0.000 0.788 10 S N -0.468 115.258 115.700 0.043 0.000 2.614 10 S HA 0.554 5.022 4.470 -0.004 0.000 0.288 10 S C -1.484 173.133 174.600 0.029 0.000 1.137 10 S CA -0.573 57.648 58.200 0.036 0.000 0.992 10 S CB 0.479 63.697 63.200 0.031 0.000 1.026 10 S HN -0.093 nan 8.310 nan 0.000 0.486 11 L N 7.346 128.586 121.223 0.028 0.000 2.462 11 L HA 0.546 4.884 4.340 -0.004 0.000 0.255 11 L C -2.477 174.402 176.870 0.014 0.000 1.076 11 L CA -1.645 53.204 54.840 0.016 0.000 0.920 11 L CB 1.720 43.783 42.059 0.007 0.000 1.214 11 L HN 0.396 nan 8.230 nan 0.000 0.472 12 P HA 0.227 nan 4.420 nan 0.000 0.276 12 P C -0.745 176.556 177.300 0.001 0.000 1.253 12 P CA 0.114 63.220 63.100 0.010 0.000 0.766 12 P CB 1.261 32.966 31.700 0.009 0.000 0.845 13 V N 0.677 120.592 119.914 0.001 0.000 3.001 13 V HA 0.702 4.820 4.120 -0.004 0.000 0.314 13 V C -0.152 175.939 176.094 -0.005 0.000 1.099 13 V CA -0.934 61.361 62.300 -0.008 0.000 0.989 13 V CB 1.928 33.741 31.823 -0.018 0.000 1.040 13 V HN 0.395 nan 8.190 nan 0.000 0.434 14 S N 2.308 118.001 115.700 -0.012 0.000 2.565 14 S HA 0.721 5.189 4.470 -0.004 0.000 0.290 14 S C -0.284 174.307 174.600 -0.015 0.000 1.150 14 S CA -0.666 57.528 58.200 -0.010 0.000 1.058 14 S CB 1.252 64.445 63.200 -0.012 0.000 1.032 14 S HN 0.697 nan 8.310 nan 0.000 0.510 15 L N 1.822 123.038 121.223 -0.011 0.000 2.371 15 L HA 0.514 4.852 4.340 -0.004 0.000 0.272 15 L C 1.377 178.235 176.870 -0.021 0.000 1.124 15 L CA 0.038 54.869 54.840 -0.015 0.000 0.816 15 L CB 0.311 42.367 42.059 -0.005 0.000 1.129 15 L HN 1.054 nan 8.230 nan 0.000 0.448 16 G N 1.191 109.973 108.800 -0.031 0.000 2.179 16 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.220 16 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.220 16 G C -0.020 174.852 174.900 -0.047 0.000 0.990 16 G CA -0.507 44.571 45.100 -0.036 0.000 0.646 16 G HN 0.593 nan 8.290 nan 0.000 0.517 17 D N 0.497 120.866 120.400 -0.052 0.000 2.341 17 D HA 0.408 5.045 4.640 -0.004 0.000 0.245 17 D C 0.590 176.839 176.300 -0.085 0.000 1.106 17 D CA 0.161 54.125 54.000 -0.059 0.000 0.905 17 D CB 0.968 41.737 40.800 -0.052 0.000 1.202 17 D HN 0.445 nan 8.370 nan 0.000 0.426 18 Q N 1.597 121.348 119.800 -0.083 0.000 2.331 18 Q HA 0.426 4.764 4.340 -0.004 0.000 0.257 18 Q C -0.864 175.066 176.000 -0.117 0.000 0.957 18 Q CA -0.694 55.045 55.803 -0.106 0.000 0.923 18 Q CB 0.848 29.532 28.738 -0.090 0.000 1.212 18 Q HN 0.347 nan 8.270 nan 0.000 0.443 19 V N 0.794 120.612 119.914 -0.160 0.000 2.881 19 V HA 0.853 4.970 4.120 -0.004 0.000 0.316 19 V C -0.673 175.301 176.094 -0.199 0.000 1.070 19 V CA -0.717 61.483 62.300 -0.167 0.000 0.976 19 V CB 1.889 33.608 31.823 -0.174 0.000 1.038 19 V HN 0.664 nan 8.190 nan 0.000 0.446 20 S N 3.584 119.182 115.700 -0.170 0.000 2.677 20 S HA 0.727 5.194 4.470 -0.004 0.000 0.283 20 S C -0.840 173.672 174.600 -0.146 0.000 1.159 20 S CA -0.733 57.367 58.200 -0.167 0.000 1.001 20 S CB 0.842 63.978 63.200 -0.108 0.000 1.032 20 S HN 1.258 nan 8.310 nan 0.000 0.487 21 I N 1.501 121.953 120.570 -0.196 0.000 2.569 21 I HA 0.750 4.918 4.170 -0.004 0.000 0.296 21 I C -0.224 175.914 176.117 0.035 0.000 1.028 21 I CA -0.648 60.592 61.300 -0.100 0.000 1.082 21 I CB 2.179 40.090 38.000 -0.148 0.000 1.264 21 I HN 0.390 nan 8.210 nan 0.000 0.429 22 S N 3.715 119.511 115.700 0.160 0.000 2.593 22 S HA 0.616 5.083 4.470 -0.004 0.000 0.297 22 S C -1.002 173.820 174.600 0.370 0.000 1.112 22 S CA -0.538 57.814 58.200 0.253 0.000 1.043 22 S CB 1.665 64.952 63.200 0.145 0.000 1.054 22 S HN 0.805 nan 8.310 nan 0.000 0.516 23 c N 3.672 122.504 118.600 0.386 0.000 2.505 23 c HA 0.649 5.217 4.570 -0.004 0.000 0.342 23 c C -0.598 173.645 174.090 0.256 0.000 1.121 23 c CA -0.628 55.854 56.329 0.256 0.000 1.306 23 c CB 0.147 42.690 42.510 0.054 0.000 1.897 23 c HN 1.010 nan 8.230 nan 0.000 0.446 24 R N 4.248 124.852 120.500 0.174 0.000 2.437 24 R HA 0.610 4.947 4.340 -0.004 0.000 0.310 24 R C -0.483 175.897 176.300 0.134 0.000 0.955 24 R CA 0.008 56.205 56.100 0.161 0.000 0.851 24 R CB 1.678 32.040 30.300 0.103 0.000 1.161 24 R HN 0.750 nan 8.270 nan 0.000 0.446 25 S N 1.355 117.158 115.700 0.172 0.000 2.562 25 S HA 0.068 4.536 4.470 -0.004 0.000 0.275 25 S C 1.239 175.887 174.600 0.081 0.000 1.281 25 S CA -0.305 57.970 58.200 0.126 0.000 1.045 25 S CB 1.286 64.605 63.200 0.198 0.000 0.962 25 S HN 0.754 nan 8.310 nan 0.000 0.503 26 S N 3.658 119.384 115.700 0.044 0.000 2.461 26 S HA 0.127 4.595 4.470 -0.004 0.000 0.228 26 S C 0.474 175.076 174.600 0.004 0.000 1.005 26 S CA 0.220 58.432 58.200 0.020 0.000 0.942 26 S CB -0.186 63.017 63.200 0.005 0.000 0.776 26 S HN 0.786 nan 8.310 nan 0.000 0.514 27 Q N 0.780 120.580 119.800 0.001 0.000 2.397 27 Q HA 0.510 4.848 4.340 -0.004 0.000 0.275 27 Q C -1.085 174.947 176.000 0.054 0.000 1.090 27 Q CA -0.573 55.217 55.803 -0.022 0.000 0.809 27 Q CB 2.150 30.799 28.738 -0.148 0.000 1.362 27 Q HN 0.262 nan 8.270 nan 0.000 0.431 28 S N 1.070 116.811 115.700 0.069 0.000 2.560 28 S HA 0.105 4.573 4.470 -0.004 0.000 0.284 28 S C 0.767 175.505 174.600 0.229 0.000 1.327 28 S CA -0.094 58.182 58.200 0.127 0.000 1.055 28 S CB 0.245 63.498 63.200 0.088 0.000 0.868 28 S HN 0.582 nan 8.310 nan 0.000 0.506 29 L N 4.503 125.863 121.223 0.228 0.000 2.607 29 L HA 0.142 4.480 4.340 -0.004 0.000 0.228 29 L C 1.327 178.237 176.870 0.067 0.000 1.123 29 L CA 0.116 55.058 54.840 0.171 0.000 0.890 29 L CB 0.203 42.366 42.059 0.173 0.000 1.103 29 L HN 0.732 nan 8.230 nan 0.000 0.468 30 V N -4.210 115.763 119.914 0.098 0.000 3.177 30 V HA 0.146 4.264 4.120 -0.004 0.000 0.342 30 V C 1.622 177.739 176.094 0.037 0.000 1.379 30 V CA 0.451 62.778 62.300 0.046 0.000 1.191 30 V CB 0.101 31.960 31.823 0.060 0.000 1.167 30 V HN 0.317 nan 8.190 nan 0.000 0.471 31 S N 1.044 116.790 115.700 0.077 0.000 2.496 31 S HA 0.091 4.559 4.470 -0.004 0.000 0.224 31 S C 0.794 175.425 174.600 0.052 0.000 0.996 31 S CA 0.496 58.752 58.200 0.094 0.000 0.927 31 S CB -0.737 62.566 63.200 0.171 0.000 0.774 31 S HN 0.955 nan 8.310 nan 0.000 0.524 32 N N 0.342 119.021 118.700 -0.036 0.000 3.294 32 N HA 0.356 5.093 4.740 -0.004 0.000 0.355 32 N C -0.442 174.996 175.510 -0.119 0.000 1.497 32 N CA -0.927 52.068 53.050 -0.092 0.000 0.707 32 N CB 0.271 38.653 38.487 -0.175 0.000 1.732 32 N HN -0.208 nan 8.380 nan 0.000 0.640 33 N N -0.871 117.745 118.700 -0.140 0.000 2.463 33 N HA 0.063 4.800 4.740 -0.004 0.000 0.181 33 N C -0.390 174.995 175.510 -0.208 0.000 1.078 33 N CA 0.369 53.346 53.050 -0.121 0.000 0.902 33 N CB 0.020 38.460 38.487 -0.079 0.000 0.970 33 N HN 0.318 nan 8.380 nan 0.000 0.451 34 R N 1.326 121.591 120.500 -0.392 0.000 2.825 34 R HA 0.240 4.578 4.340 -0.004 0.000 0.261 34 R C -0.461 175.476 176.300 -0.604 0.000 1.341 34 R CA -0.283 55.313 56.100 -0.839 0.000 1.353 34 R CB 0.319 29.944 30.300 -1.125 0.000 1.191 34 R HN -0.017 nan 8.270 nan 0.000 0.590 35 R N 2.671 123.025 120.500 -0.244 0.000 2.288 35 R HA 0.061 4.398 4.340 -0.004 0.000 0.330 35 R C -0.232 176.157 176.300 0.148 0.000 1.069 35 R CA -0.406 55.685 56.100 -0.016 0.000 0.941 35 R CB 0.336 30.666 30.300 0.049 0.000 0.998 35 R HN 0.528 nan 8.270 nan 0.000 0.452 36 N N 2.742 121.517 118.700 0.124 0.000 2.586 36 N HA -0.226 4.512 4.740 -0.004 0.000 0.282 36 N C -1.144 174.470 175.510 0.173 0.000 1.171 36 N CA 0.857 53.992 53.050 0.142 0.000 0.733 36 N CB -0.538 38.117 38.487 0.279 0.000 0.910 36 N HN 0.540 nan 8.380 nan 0.000 0.548 37 Y N 0.377 120.525 120.300 -0.253 0.000 2.880 37 Y HA 0.392 4.940 4.550 -0.003 0.000 0.386 37 Y C 0.581 175.997 175.900 -0.807 0.000 1.172 37 Y CA -0.742 57.141 58.100 -0.361 0.000 1.770 37 Y CB 0.171 38.521 38.460 -0.184 0.000 1.809 37 Y HN 0.401 nan 8.280 nan 0.000 0.472 38 L N 2.493 123.303 121.223 -0.688 0.000 2.272 38 L HA 0.477 4.815 4.340 -0.004 0.000 0.289 38 L C -0.610 175.837 176.870 -0.704 0.000 1.032 38 L CA -0.141 54.189 54.840 -0.850 0.000 0.810 38 L CB 0.410 41.820 42.059 -1.082 0.000 1.205 38 L HN 0.268 nan 8.230 nan 0.000 0.422 39 H N 2.524 121.397 119.070 -0.327 0.000 2.771 39 H HA 0.447 5.003 4.556 -0.000 0.000 0.367 39 H C -1.616 173.461 175.328 -0.418 0.000 1.172 39 H CA -0.691 55.204 56.048 -0.255 0.000 1.186 39 H CB 1.202 30.827 29.762 -0.228 0.000 1.790 39 H HN 0.565 nan 8.280 nan 0.000 0.556 40 W N 0.627 121.890 121.300 -0.062 0.000 2.839 40 W HA 0.437 5.093 4.660 -0.007 0.000 0.334 40 W C -1.278 175.154 176.519 -0.145 0.000 1.064 40 W CA -0.557 56.815 57.345 0.044 0.000 1.236 40 W CB 1.186 30.721 29.460 0.124 0.000 1.405 40 W HN 0.365 nan 8.180 nan 0.000 0.478 41 Y N 3.002 123.603 120.300 0.500 0.000 2.425 41 Y HA 0.601 5.148 4.550 -0.004 0.000 0.344 41 Y C -0.398 175.684 175.900 0.303 0.000 0.969 41 Y CA -1.291 57.021 58.100 0.354 0.000 1.052 41 Y CB 1.772 40.436 38.460 0.341 0.000 1.215 41 Y HN 0.228 nan 8.280 nan 0.000 0.451 42 L N 3.223 124.600 121.223 0.257 0.000 2.325 42 L HA 0.570 4.908 4.340 -0.004 0.000 0.278 42 L C -0.847 176.037 176.870 0.024 0.000 1.023 42 L CA -0.484 54.289 54.840 -0.112 0.000 0.811 42 L CB 1.758 43.703 42.059 -0.189 0.000 1.249 42 L HN 0.748 nan 8.230 nan 0.000 0.431 43 Q N 4.157 123.922 119.800 -0.058 0.000 2.533 43 Q HA 0.349 4.686 4.340 -0.004 0.000 0.251 43 Q C -1.343 174.643 176.000 -0.023 0.000 0.966 43 Q CA -0.583 55.247 55.803 0.045 0.000 0.714 43 Q CB 1.006 29.863 28.738 0.199 0.000 1.284 43 Q HN 0.680 nan 8.270 nan 0.000 0.478 44 K N 3.299 123.689 120.400 -0.017 0.000 2.185 44 K HA 0.360 4.678 4.320 -0.004 0.000 0.271 44 K C -2.442 174.162 176.600 0.006 0.000 1.013 44 K CA -1.796 54.483 56.287 -0.014 0.000 0.943 44 K CB 0.530 33.030 32.500 0.000 0.000 0.998 44 K HN 0.374 nan 8.250 nan 0.000 0.468 45 P HA -0.029 nan 4.420 nan 0.000 0.266 45 P C 0.546 177.853 177.300 0.012 0.000 1.215 45 P CA 0.713 63.820 63.100 0.013 0.000 0.763 45 P CB 0.480 32.188 31.700 0.013 0.000 0.806 46 G N 2.346 111.152 108.800 0.011 0.000 2.234 46 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.235 46 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.235 46 G C 0.042 174.946 174.900 0.005 0.000 0.997 46 G CA -0.348 44.756 45.100 0.007 0.000 0.623 46 G HN 0.554 nan 8.290 nan 0.000 0.514 47 Q N 0.756 120.561 119.800 0.009 0.000 2.204 47 Q HA 0.633 4.971 4.340 -0.004 0.000 0.254 47 Q C 0.267 176.273 176.000 0.009 0.000 0.981 47 Q CA -0.116 55.693 55.803 0.011 0.000 0.897 47 Q CB 1.585 30.334 28.738 0.017 0.000 1.273 47 Q HN 0.486 nan 8.270 nan 0.000 0.464 48 S N 0.783 116.487 115.700 0.006 0.000 2.592 48 S HA 0.379 4.847 4.470 -0.004 0.000 0.271 48 S C -2.365 172.247 174.600 0.020 0.000 1.326 48 S CA -1.321 56.876 58.200 -0.005 0.000 1.024 48 S CB 0.157 63.352 63.200 -0.008 0.000 0.921 48 S HN 0.311 nan 8.310 nan 0.000 0.527 49 P HA 0.179 nan 4.420 nan 0.000 0.268 49 P C -0.597 176.776 177.300 0.122 0.000 1.208 49 P CA -0.111 63.036 63.100 0.079 0.000 0.777 49 P CB 0.337 32.038 31.700 0.001 0.000 0.875 50 K N 1.526 122.053 120.400 0.212 0.000 2.427 50 K HA 0.374 4.692 4.320 -0.004 0.000 0.252 50 K C -0.832 175.919 176.600 0.251 0.000 0.931 50 K CA -1.132 55.273 56.287 0.196 0.000 0.793 50 K CB 2.016 34.590 32.500 0.124 0.000 1.211 50 K HN 0.276 nan 8.250 nan 0.000 0.426 51 L N 3.530 124.800 121.223 0.079 0.000 2.410 51 L HA 0.037 4.375 4.340 -0.004 0.000 0.273 51 L C 0.616 177.440 176.870 -0.076 0.000 1.144 51 L CA 0.563 55.239 54.840 -0.273 0.000 0.863 51 L CB 0.740 42.344 42.059 -0.757 0.000 1.140 51 L HN 0.529 nan 8.230 nan 0.000 0.463 52 V N 5.459 125.331 119.914 -0.070 0.000 2.543 52 V HA 0.229 4.347 4.120 -0.004 0.000 0.232 52 V C 0.592 176.717 176.094 0.053 0.000 1.087 52 V CA 0.386 62.679 62.300 -0.011 0.000 1.113 52 V CB 0.165 32.007 31.823 0.032 0.000 0.779 52 V HN 0.554 nan 8.190 nan 0.000 0.495 53 I N 1.055 121.690 120.570 0.108 0.000 2.466 53 I HA 0.371 4.539 4.170 -0.004 0.000 0.289 53 I C -1.159 175.073 176.117 0.191 0.000 1.026 53 I CA -0.505 60.877 61.300 0.138 0.000 1.078 53 I CB 1.615 39.726 38.000 0.185 0.000 1.249 53 I HN 0.447 nan 8.210 nan 0.000 0.429 54 Y N 4.299 124.656 120.300 0.095 0.000 2.468 54 Y HA 0.544 5.093 4.550 -0.001 0.000 0.342 54 Y C 0.221 176.214 175.900 0.155 0.000 1.021 54 Y CA -1.402 56.797 58.100 0.166 0.000 1.079 54 Y CB 1.205 39.650 38.460 -0.024 0.000 1.226 54 Y HN 0.509 nan 8.280 nan 0.000 0.460 55 K N 3.247 123.814 120.400 0.278 0.000 3.653 55 K HA -0.220 4.097 4.320 -0.004 0.000 0.275 55 K C 0.427 177.014 176.600 -0.021 0.000 0.962 55 K CA 0.799 57.092 56.287 0.010 0.000 0.773 55 K CB -1.726 30.795 32.500 0.035 0.000 1.463 55 K HN 0.990 nan 8.250 nan 0.000 0.450 56 V N -2.489 117.428 119.914 0.006 0.000 0.489 56 V HA -0.473 3.645 4.120 -0.004 0.000 0.092 56 V C 1.419 177.601 176.094 0.147 0.000 2.367 56 V CA 2.845 65.225 62.300 0.134 0.000 3.630 56 V CB -1.393 30.555 31.823 0.207 0.000 0.914 56 V HN 0.889 nan 8.190 nan 0.000 0.957 57 S N -1.713 114.008 115.700 0.034 0.000 2.787 57 S HA 0.251 4.719 4.470 -0.004 0.000 0.255 57 S C 0.154 174.691 174.600 -0.104 0.000 1.051 57 S CA 0.034 58.230 58.200 -0.006 0.000 1.124 57 S CB 0.124 63.328 63.200 0.006 0.000 1.104 57 S HN 0.667 nan 8.310 nan 0.000 0.623 58 N N 3.132 121.667 118.700 -0.275 0.000 2.415 58 N HA 0.212 4.950 4.740 -0.004 0.000 0.250 58 N C -0.503 174.773 175.510 -0.390 0.000 1.127 58 N CA -0.028 52.733 53.050 -0.481 0.000 0.945 58 N CB 0.707 38.524 38.487 -1.117 0.000 1.196 58 N HN 0.365 nan 8.380 nan 0.000 0.499 59 R N 1.428 121.851 120.500 -0.128 0.000 2.570 59 R HA 0.087 4.424 4.340 -0.004 0.000 0.277 59 R C 0.019 176.401 176.300 0.137 0.000 1.039 59 R CA 0.107 56.213 56.100 0.009 0.000 1.065 59 R CB 0.456 30.764 30.300 0.013 0.000 0.964 59 R HN 0.392 nan 8.270 nan 0.000 0.428 60 F N 0.879 120.863 119.950 0.057 0.000 2.411 60 F HA 0.193 4.713 4.527 -0.012 0.000 0.324 60 F C 0.594 176.419 175.800 0.041 0.000 1.086 60 F CA -0.323 57.759 58.000 0.136 0.000 1.028 60 F CB 1.367 40.454 39.000 0.145 0.000 1.284 60 F HN 0.368 nan 8.300 nan 0.000 0.501 61 S N 1.456 116.689 115.700 -0.777 0.000 2.573 61 S HA 0.325 4.793 4.470 -0.004 0.000 0.297 61 S C 0.961 175.435 174.600 -0.210 0.000 1.280 61 S CA 1.105 58.976 58.200 -0.548 0.000 1.061 61 S CB -0.449 62.252 63.200 -0.833 0.000 0.812 61 S HN 1.625 nan 8.310 nan 0.000 0.500 62 G N 2.650 111.384 108.800 -0.110 0.000 2.205 62 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.261 62 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.261 62 G C 0.070 174.950 174.900 -0.033 0.000 0.980 62 G CA 0.135 45.212 45.100 -0.038 0.000 0.632 62 G HN 1.082 nan 8.290 nan 0.000 0.533 63 V N 2.819 122.702 119.914 -0.051 0.000 2.432 63 V HA 0.492 4.609 4.120 -0.004 0.000 0.275 63 V C -1.075 175.007 176.094 -0.020 0.000 1.043 63 V CA -1.402 60.827 62.300 -0.118 0.000 0.925 63 V CB 1.184 32.904 31.823 -0.171 0.000 0.985 63 V HN 0.217 nan 8.190 nan 0.000 0.466 64 P HA 0.184 nan 4.420 nan 0.000 0.272 64 P C 0.065 177.481 177.300 0.194 0.000 1.230 64 P CA -0.374 62.821 63.100 0.159 0.000 0.788 64 P CB 0.544 32.398 31.700 0.256 0.000 0.949 65 D N 0.251 120.725 120.400 0.123 0.000 2.363 65 D HA -0.124 4.514 4.640 -0.004 0.000 0.226 65 D C 1.206 177.561 176.300 0.092 0.000 1.020 65 D CA 0.558 54.614 54.000 0.092 0.000 0.892 65 D CB -0.538 40.290 40.800 0.046 0.000 0.900 65 D HN 0.460 nan 8.370 nan 0.000 0.531 66 R N -0.803 119.764 120.500 0.110 0.000 2.299 66 R HA 0.142 4.480 4.340 -0.004 0.000 0.197 66 R C -0.247 175.994 176.300 -0.098 0.000 0.971 66 R CA -0.047 56.047 56.100 -0.009 0.000 1.030 66 R CB -0.452 29.808 30.300 -0.066 0.000 0.932 66 R HN 0.002 nan 8.270 nan 0.000 0.477 67 F N 1.944 121.867 119.950 -0.046 0.000 2.408 67 F HA 0.361 4.888 4.527 0.000 0.000 0.344 67 F C 0.341 176.089 175.800 -0.087 0.000 1.112 67 F CA -0.315 57.639 58.000 -0.077 0.000 1.096 67 F CB 1.710 40.682 39.000 -0.046 0.000 1.129 67 F HN 0.084 nan 8.300 nan 0.000 0.486 68 S N 1.331 117.046 115.700 0.026 0.000 2.579 68 S HA 0.918 5.386 4.470 -0.004 0.000 0.272 68 S C -0.688 173.873 174.600 -0.066 0.000 1.141 68 S CA -0.913 57.283 58.200 -0.006 0.000 0.843 68 S CB 1.728 64.916 63.200 -0.019 0.000 1.122 68 S HN 0.887 nan 8.310 nan 0.000 0.468 69 G N 0.247 109.030 108.800 -0.028 0.000 2.482 69 G HA2 0.755 4.713 3.960 -0.004 0.000 0.317 69 G HA3 0.755 4.713 3.960 -0.004 0.000 0.317 69 G C -0.690 174.248 174.900 0.063 0.000 1.241 69 G CA -0.466 44.636 45.100 0.003 0.000 0.967 69 G HN 1.603 nan 8.290 nan 0.000 0.482 70 S N -0.653 115.121 115.700 0.124 0.000 2.625 70 S HA 0.952 5.420 4.470 -0.004 0.000 0.271 70 S C -0.102 174.621 174.600 0.206 0.000 1.161 70 S CA 0.096 58.371 58.200 0.125 0.000 0.820 70 S CB 1.648 64.875 63.200 0.045 0.000 1.137 70 S HN 2.659 nan 8.310 nan 0.000 0.470 71 G N -0.166 108.691 108.800 0.096 0.000 2.423 71 G HA2 0.442 4.400 3.960 -0.004 0.000 0.684 71 G HA3 0.442 4.400 3.960 -0.004 0.000 0.684 71 G C -0.616 174.185 174.900 -0.165 0.000 1.309 71 G CA -0.002 45.028 45.100 -0.117 0.000 0.950 71 G HN 2.129 nan 8.290 nan 0.000 0.587 72 S N -0.912 114.452 115.700 -0.560 0.000 2.558 72 S HA 0.777 5.245 4.470 -0.004 0.000 0.277 72 S C 1.028 175.391 174.600 -0.395 0.000 1.143 72 S CA 1.253 59.294 58.200 -0.265 0.000 0.865 72 S CB 0.986 64.164 63.200 -0.036 0.000 1.102 72 S HN 3.056 nan 8.310 nan 0.000 0.454 73 G N 3.082 111.858 108.800 -0.040 0.000 4.886 73 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.305 73 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.305 73 G C 0.965 175.913 174.900 0.080 0.000 1.483 73 G CA 1.481 46.596 45.100 0.025 0.000 1.029 73 G HN 2.126 nan 8.290 nan 0.000 0.746 74 T N -3.300 111.174 114.554 -0.132 0.000 2.993 74 T HA 0.372 4.719 4.350 -0.004 0.000 0.260 74 T C 0.048 174.709 174.700 -0.063 0.000 0.939 74 T CA 1.049 63.178 62.100 0.049 0.000 0.886 74 T CB 0.893 69.788 68.868 0.046 0.000 1.209 74 T HN 0.398 nan 8.240 nan 0.000 0.518 75 D N 1.152 121.306 120.400 -0.409 0.000 2.414 75 D HA 0.541 5.179 4.640 -0.004 0.000 0.232 75 D C -1.432 174.521 176.300 -0.578 0.000 1.070 75 D CA -0.230 53.595 54.000 -0.291 0.000 0.839 75 D CB 1.064 41.770 40.800 -0.157 0.000 1.079 75 D HN 0.262 nan 8.370 nan 0.000 0.521 76 F N 0.345 120.367 119.950 0.119 0.000 2.577 76 F HA 0.464 4.990 4.527 -0.001 0.000 0.318 76 F C 0.761 176.724 175.800 0.271 0.000 1.065 76 F CA -0.558 57.557 58.000 0.192 0.000 0.929 76 F CB 2.314 41.443 39.000 0.214 0.000 1.237 76 F HN -0.087 nan 8.300 nan 0.000 0.468 77 T N 2.467 117.265 114.554 0.407 0.000 2.896 77 T HA 0.676 5.024 4.350 -0.004 0.000 0.297 77 T C -1.993 172.683 174.700 -0.041 0.000 1.108 77 T CA -0.581 61.626 62.100 0.178 0.000 1.004 77 T CB 2.126 71.021 68.868 0.045 0.000 1.159 77 T HN 0.463 nan 8.240 nan 0.000 0.499 78 L N 2.380 123.374 121.223 -0.382 0.000 2.441 78 L HA 0.620 4.958 4.340 -0.004 0.000 0.270 78 L C -1.311 175.286 176.870 -0.454 0.000 0.973 78 L CA -0.350 54.087 54.840 -0.671 0.000 0.842 78 L CB 1.221 42.366 42.059 -1.524 0.000 1.239 78 L HN 0.498 nan 8.230 nan 0.000 0.406 79 K N 5.880 126.085 120.400 -0.326 0.000 2.203 79 K HA 0.702 5.020 4.320 -0.004 0.000 0.251 79 K C -1.205 175.189 176.600 -0.343 0.000 0.944 79 K CA -0.638 55.481 56.287 -0.280 0.000 0.829 79 K CB 2.483 34.873 32.500 -0.182 0.000 1.125 79 K HN 0.520 nan 8.250 nan 0.000 0.430 80 I N 2.069 122.407 120.570 -0.386 0.000 2.466 80 I HA 0.077 4.245 4.170 -0.004 0.000 0.279 80 I C 0.820 176.750 176.117 -0.311 0.000 1.033 80 I CA -0.211 60.779 61.300 -0.516 0.000 1.123 80 I CB 1.824 39.410 38.000 -0.691 0.000 1.237 80 I HN 0.645 nan 8.210 nan 0.000 0.460 81 S N 4.175 119.733 115.700 -0.237 0.000 2.377 81 S HA -0.098 4.370 4.470 -0.004 0.000 0.224 81 S C 0.873 175.391 174.600 -0.136 0.000 1.042 81 S CA 1.519 59.629 58.200 -0.150 0.000 1.086 81 S CB -0.070 63.067 63.200 -0.105 0.000 0.995 81 S HN 0.548 nan 8.310 nan 0.000 0.428 82 R N 0.448 120.866 120.500 -0.136 0.000 2.439 82 R HA 0.499 4.837 4.340 -0.004 0.000 0.310 82 R C -1.459 174.767 176.300 -0.123 0.000 0.955 82 R CA -0.268 55.771 56.100 -0.102 0.000 0.853 82 R CB 1.843 32.105 30.300 -0.064 0.000 1.171 82 R HN 0.020 nan 8.270 nan 0.000 0.449 83 V N 3.242 123.089 119.914 -0.112 0.000 2.488 83 V HA 0.468 4.586 4.120 -0.004 0.000 0.277 83 V C 0.400 176.465 176.094 -0.049 0.000 1.046 83 V CA -0.125 62.112 62.300 -0.105 0.000 0.986 83 V CB 1.165 32.929 31.823 -0.099 0.000 0.989 83 V HN 0.925 nan 8.190 nan 0.000 0.475 84 A N 4.275 127.080 122.820 -0.026 0.000 2.284 84 A HA 0.859 5.177 4.320 -0.004 0.000 0.317 84 A C 1.279 178.883 177.584 0.033 0.000 1.120 84 A CA 0.086 52.130 52.037 0.011 0.000 0.900 84 A CB 1.072 20.090 19.000 0.031 0.000 1.319 84 A HN 1.017 nan 8.150 nan 0.000 0.494 85 A N -0.362 122.480 122.820 0.037 0.000 1.930 85 A HA -0.082 4.235 4.320 -0.004 0.000 0.217 85 A C 1.595 179.216 177.584 0.061 0.000 1.175 85 A CA 1.701 53.763 52.037 0.042 0.000 0.627 85 A CB -0.712 18.307 19.000 0.032 0.000 0.815 85 A HN 0.849 nan 8.150 nan 0.000 0.443 86 E N -0.064 120.181 120.200 0.075 0.000 2.409 86 E HA -0.160 4.187 4.350 -0.004 0.000 0.198 86 E C 0.183 176.870 176.600 0.144 0.000 1.024 86 E CA 1.075 57.532 56.400 0.095 0.000 0.861 86 E CB -0.319 29.441 29.700 0.101 0.000 0.788 86 E HN 0.518 nan 8.360 nan 0.000 0.521 87 D N 1.066 121.573 120.400 0.178 0.000 2.348 87 D HA 0.088 4.725 4.640 -0.004 0.000 0.211 87 D C 0.595 177.046 176.300 0.251 0.000 0.998 87 D CA 0.261 54.436 54.000 0.293 0.000 0.873 87 D CB 0.164 41.085 40.800 0.202 0.000 0.925 87 D HN 0.182 nan 8.370 nan 0.000 0.524 88 L N 0.684 121.990 121.223 0.139 0.000 2.361 88 L HA 0.500 4.837 4.340 -0.004 0.000 0.278 88 L C 1.093 177.983 176.870 0.034 0.000 1.113 88 L CA -0.119 54.781 54.840 0.100 0.000 0.849 88 L CB 1.000 43.100 42.059 0.068 0.000 1.155 88 L HN -0.010 nan 8.230 nan 0.000 0.452 89 G N 3.207 111.998 108.800 -0.014 0.000 2.364 89 G HA2 0.316 4.274 3.960 -0.004 0.000 0.286 89 G HA3 0.316 4.274 3.960 -0.004 0.000 0.286 89 G C -1.826 172.970 174.900 -0.174 0.000 1.241 89 G CA -0.871 44.161 45.100 -0.113 0.000 0.887 89 G HN 0.302 nan 8.290 nan 0.000 0.484 90 L N 0.501 121.566 121.223 -0.264 0.000 2.295 90 L HA 0.593 4.931 4.340 -0.004 0.000 0.285 90 L C -1.127 175.394 176.870 -0.583 0.000 1.035 90 L CA -0.799 53.832 54.840 -0.349 0.000 0.806 90 L CB 1.377 43.258 42.059 -0.296 0.000 1.214 90 L HN 0.521 nan 8.230 nan 0.000 0.426 91 Y N 3.051 123.151 120.300 -0.333 0.000 2.335 91 Y HA 0.457 5.007 4.550 0.000 0.000 0.338 91 Y C -0.547 175.194 175.900 -0.266 0.000 0.977 91 Y CA -0.389 57.652 58.100 -0.098 0.000 1.114 91 Y CB 1.378 39.929 38.460 0.151 0.000 1.182 91 Y HN 0.266 nan 8.280 nan 0.000 0.463 92 F N 2.640 122.885 119.950 0.491 0.000 2.467 92 F HA 0.532 5.056 4.527 -0.004 0.000 0.336 92 F C 0.166 176.142 175.800 0.293 0.000 1.123 92 F CA -1.401 56.821 58.000 0.371 0.000 0.964 92 F CB 0.872 40.079 39.000 0.345 0.000 1.136 92 F HN 0.512 nan 8.300 nan 0.000 0.447 93 c N 0.502 119.174 118.600 0.119 0.000 2.325 93 c HA 0.920 5.488 4.570 -0.004 0.000 0.370 93 c C 0.231 174.262 174.090 -0.099 0.000 1.217 93 c CA -0.784 55.246 56.329 -0.498 0.000 2.254 93 c CB 1.095 42.883 42.510 -1.205 0.000 2.282 93 c HN 0.865 nan 8.230 nan 0.000 0.564 94 S N 0.249 115.811 115.700 -0.230 0.000 2.596 94 S HA 0.748 5.216 4.470 -0.004 0.000 0.270 94 S C -1.900 172.529 174.600 -0.285 0.000 1.155 94 S CA -0.394 57.679 58.200 -0.212 0.000 0.827 94 S CB 1.817 64.959 63.200 -0.097 0.000 1.130 94 S HN 1.191 nan 8.310 nan 0.000 0.467 95 Q N 0.514 120.159 119.800 -0.258 0.000 2.315 95 Q HA 0.702 5.040 4.340 -0.004 0.000 0.273 95 Q C -0.675 175.266 176.000 -0.098 0.000 1.053 95 Q CA -0.551 55.119 55.803 -0.222 0.000 0.817 95 Q CB 1.464 30.081 28.738 -0.201 0.000 1.326 95 Q HN 0.534 nan 8.270 nan 0.000 0.423 96 S N 0.232 115.938 115.700 0.010 0.000 2.846 96 S HA 0.225 4.693 4.470 -0.004 0.000 0.249 96 S C 0.560 175.184 174.600 0.039 0.000 1.028 96 S CA 0.045 58.304 58.200 0.099 0.000 1.043 96 S CB 0.266 63.603 63.200 0.229 0.000 0.990 96 S HN 0.434 nan 8.310 nan 0.000 0.564 97 S N 1.830 117.471 115.700 -0.098 0.000 2.368 97 S HA 0.065 4.533 4.470 -0.004 0.000 0.224 97 S C 0.371 174.672 174.600 -0.500 0.000 1.029 97 S CA 0.761 58.722 58.200 -0.400 0.000 0.988 97 S CB -0.171 62.809 63.200 -0.367 0.000 0.838 97 S HN 0.699 nan 8.310 nan 0.000 0.462 98 H N -0.374 118.637 119.070 -0.098 0.000 2.637 98 H HA 0.387 4.941 4.556 -0.004 0.000 0.363 98 H C -0.776 174.520 175.328 -0.054 0.000 1.131 98 H CA -0.696 55.309 56.048 -0.073 0.000 1.183 98 H CB 1.344 31.070 29.762 -0.059 0.000 1.637 98 H HN -0.073 nan 8.280 nan 0.000 0.531 99 V N 5.167 125.129 119.914 0.080 0.000 2.555 99 V HA 0.117 4.235 4.120 -0.004 0.000 0.286 99 V C -1.545 174.570 176.094 0.035 0.000 1.044 99 V CA -0.958 61.364 62.300 0.037 0.000 1.026 99 V CB 0.506 32.342 31.823 0.022 0.000 0.981 99 V HN 0.621 nan 8.190 nan 0.000 0.480 100 P HA 0.371 nan 4.420 nan 0.000 0.287 100 P C -0.444 176.849 177.300 -0.010 0.000 1.270 100 P CA -0.846 62.258 63.100 0.007 0.000 0.844 100 P CB 1.422 33.127 31.700 0.009 0.000 1.068 101 L N 2.177 123.382 121.223 -0.030 0.000 2.578 101 L HA 0.145 4.483 4.340 -0.004 0.000 0.279 101 L C 0.079 176.862 176.870 -0.144 0.000 1.227 101 L CA 0.516 55.294 54.840 -0.102 0.000 0.900 101 L CB 0.092 42.084 42.059 -0.111 0.000 1.144 101 L HN 0.657 nan 8.230 nan 0.000 0.496 102 T N 1.420 115.847 114.554 -0.212 0.000 2.887 102 T HA 0.594 4.941 4.350 -0.004 0.000 0.288 102 T C -0.599 173.893 174.700 -0.346 0.000 1.021 102 T CA -0.687 61.313 62.100 -0.166 0.000 1.000 102 T CB 1.327 70.169 68.868 -0.042 0.000 1.034 102 T HN 0.356 nan 8.240 nan 0.000 0.467 103 F N 0.477 120.414 119.950 -0.022 0.000 2.507 103 F HA 0.720 5.244 4.527 -0.004 0.000 0.327 103 F C 1.183 177.000 175.800 0.027 0.000 1.068 103 F CA -0.492 57.498 58.000 -0.016 0.000 0.965 103 F CB 1.775 40.709 39.000 -0.111 0.000 1.192 103 F HN 1.009 nan 8.300 nan 0.000 0.476 104 G N -0.161 108.827 108.800 0.313 0.000 2.557 104 G HA2 0.370 4.328 3.960 -0.004 0.000 0.292 104 G HA3 0.370 4.328 3.960 -0.004 0.000 0.292 104 G C 0.565 175.681 174.900 0.360 0.000 1.237 104 G CA -0.100 45.157 45.100 0.262 0.000 0.978 104 G HN 0.705 nan 8.290 nan 0.000 0.498 105 S N -1.272 114.594 115.700 0.277 0.000 2.414 105 S HA 0.396 4.863 4.470 -0.004 0.000 0.227 105 S C 1.289 176.087 174.600 0.330 0.000 1.022 105 S CA 0.730 59.088 58.200 0.263 0.000 0.958 105 S CB -0.442 62.856 63.200 0.163 0.000 0.797 105 S HN 2.382 nan 8.310 nan 0.000 0.493 106 G N -0.309 108.639 108.800 0.248 0.000 2.650 106 G HA2 0.115 4.073 3.960 -0.004 0.000 0.686 106 G HA3 0.115 4.073 3.960 -0.004 0.000 0.686 106 G C -0.759 174.151 174.900 0.016 0.000 1.205 106 G CA -0.583 44.488 45.100 -0.048 0.000 0.781 106 G HN 0.444 nan 8.290 nan 0.000 0.648 107 T N 1.619 116.174 114.554 0.002 0.000 2.840 107 T HA 0.543 4.891 4.350 -0.004 0.000 0.287 107 T C 0.110 174.855 174.700 0.075 0.000 0.991 107 T CA -0.592 61.558 62.100 0.083 0.000 0.964 107 T CB 1.659 70.614 68.868 0.145 0.000 0.954 107 T HN 0.697 nan 8.240 nan 0.000 0.438 108 K N 3.744 124.176 120.400 0.053 0.000 2.264 108 K HA 0.419 4.737 4.320 -0.004 0.000 0.277 108 K C -0.828 175.820 176.600 0.080 0.000 1.067 108 K CA -0.800 55.515 56.287 0.047 0.000 0.900 108 K CB 0.481 32.995 32.500 0.024 0.000 1.124 108 K HN 0.321 nan 8.250 nan 0.000 0.469 109 L N 5.850 127.150 121.223 0.128 0.000 2.283 109 L HA 0.196 4.534 4.340 -0.004 0.000 0.287 109 L C -0.734 176.181 176.870 0.076 0.000 1.073 109 L CA 0.430 55.344 54.840 0.123 0.000 0.822 109 L CB 0.470 42.668 42.059 0.233 0.000 1.186 109 L HN 0.660 nan 8.230 nan 0.000 0.436 110 E N 4.092 124.322 120.200 0.048 0.000 2.312 110 E HA 0.444 4.791 4.350 -0.004 0.000 0.267 110 E C -0.606 176.009 176.600 0.025 0.000 0.894 110 E CA -0.980 55.440 56.400 0.034 0.000 0.773 110 E CB 2.380 32.096 29.700 0.027 0.000 1.241 110 E HN 0.485 nan 8.360 nan 0.000 0.432 111 I N 1.195 121.778 120.570 0.022 0.000 2.720 111 I HA 0.180 4.347 4.170 -0.004 0.000 0.287 111 I C -0.143 175.981 176.117 0.012 0.000 1.090 111 I CA -0.113 61.196 61.300 0.015 0.000 1.384 111 I CB 0.664 38.673 38.000 0.015 0.000 1.420 111 I HN 0.546 nan 8.210 nan 0.000 0.575 112 K N 0.000 120.405 120.400 0.008 0.000 2.780 112 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 112 K CA 0.000 56.291 56.287 0.006 0.000 0.838 112 K CB 0.000 32.502 32.500 0.003 0.000 1.064 112 K HN 0.000 nan 8.250 nan 0.000 0.543