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 3cd6_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 Q N 2.383 122.145 119.800 -0.062 0.000 2.261 2 Q HA 0.663 5.003 4.340 -0.000 0.000 0.252 2 Q C -1.428 174.526 176.000 -0.078 0.000 0.915 2 Q CA 0.127 55.878 55.803 -0.087 0.000 0.915 2 Q CB 1.930 30.640 28.738 -0.047 0.000 1.204 2 Q HN 0.886 nan 8.270 nan 0.000 0.421 3 M N 4.843 124.371 119.600 -0.119 0.000 2.204 3 M HA 0.372 4.852 4.480 -0.000 0.000 0.293 3 M C -2.539 173.812 176.300 0.084 0.000 0.994 3 M CA -1.874 53.401 55.300 -0.042 0.000 0.925 3 M CB 2.465 35.021 32.600 -0.074 0.000 1.577 3 M HN 0.203 nan 8.290 nan 0.000 0.439 4 P HA 0.128 nan 4.420 nan 0.000 0.271 4 P C -0.661 176.753 177.300 0.189 0.000 1.218 4 P CA -0.029 63.119 63.100 0.080 0.000 0.780 4 P CB 1.217 32.909 31.700 -0.013 0.000 0.901 5 R N 3.560 124.176 120.500 0.193 0.000 2.052 5 R HA 0.015 4.355 4.340 -0.000 0.000 0.226 5 R C 0.711 177.124 176.300 0.189 0.000 1.145 5 R CA 1.508 57.687 56.100 0.131 0.000 0.952 5 R CB -0.028 30.305 30.300 0.055 0.000 0.847 5 R HN 0.429 nan 8.270 nan 0.000 0.431 6 R N 0.422 121.047 120.500 0.208 0.000 2.310 6 R HA 0.293 4.633 4.340 -0.000 0.000 0.316 6 R C -1.166 175.336 176.300 0.337 0.000 1.004 6 R CA -0.495 55.743 56.100 0.231 0.000 0.900 6 R CB 1.016 31.387 30.300 0.117 0.000 1.152 6 R HN 0.193 nan 8.270 nan 0.000 0.513 7 F N -0.822 119.209 119.950 0.136 0.000 2.620 7 F HA 0.529 5.056 4.527 -0.000 0.000 0.320 7 F C -0.653 175.256 175.800 0.182 0.000 1.069 7 F CA -1.420 56.667 58.000 0.146 0.000 0.953 7 F CB 1.544 40.632 39.000 0.148 0.000 1.322 7 F HN 0.067 nan 8.300 nan 0.000 0.479 8 N N 1.910 120.630 118.700 0.033 0.000 2.408 8 N HA 0.320 5.060 4.740 -0.000 0.000 0.257 8 N C -0.817 174.601 175.510 -0.153 0.000 1.064 8 N CA 0.207 53.237 53.050 -0.033 0.000 0.952 8 N CB 1.608 40.175 38.487 0.133 0.000 1.093 8 N HN 0.811 nan 8.380 nan 0.000 0.490 9 T N 1.096 115.450 114.554 -0.332 0.000 2.754 9 T HA 0.217 4.567 4.350 -0.000 0.000 0.296 9 T C -1.238 173.044 174.700 -0.696 0.000 1.205 9 T CA -0.503 61.290 62.100 -0.512 0.000 1.009 9 T CB 0.563 69.099 68.868 -0.553 0.000 1.368 9 T HN 0.280 nan 8.240 nan 0.000 0.509 10 Y N 0.988 120.759 120.300 -0.882 0.000 2.397 10 Y HA 0.493 5.043 4.550 -0.000 0.000 0.335 10 Y C 0.109 175.810 175.900 -0.333 0.000 1.213 10 Y CA -0.830 56.924 58.100 -0.577 0.000 1.391 10 Y CB 0.460 38.739 38.460 -0.301 0.000 1.293 10 Y HN 0.672 nan 8.280 nan 0.000 0.557 11 C N 9.906 128.765 119.300 -0.735 0.000 2.321 11 C HA 0.424 4.884 4.460 -0.000 0.000 0.323 11 C C -1.534 172.880 174.990 -0.959 0.000 1.191 11 C CA -2.019 56.667 59.018 -0.553 0.000 1.455 11 C CB 0.266 27.927 27.740 -0.132 0.000 2.083 11 C HN 0.798 nan 8.230 nan 0.000 0.442 12 P HA -0.056 nan 4.420 nan 0.000 0.242 12 P C 0.811 177.799 177.300 -0.519 0.000 1.197 12 P CA 1.249 63.940 63.100 -0.683 0.000 0.765 12 P CB -0.057 31.343 31.700 -0.500 0.000 0.936 13 H N -1.656 117.248 119.070 -0.277 0.000 2.439 13 H HA 0.083 4.639 4.556 -0.000 0.000 0.299 13 H C 1.762 177.010 175.328 -0.132 0.000 1.033 13 H CA 0.660 56.620 56.048 -0.148 0.000 1.348 13 H CB -0.558 29.146 29.762 -0.097 0.000 1.449 13 H HN 0.206 nan 8.280 nan 0.000 0.544 14 C N 1.244 120.521 119.300 -0.039 0.000 2.594 14 C HA 0.090 4.550 4.460 -0.000 0.000 0.265 14 C C 1.305 176.256 174.990 -0.065 0.000 1.351 14 C CA 0.130 59.118 59.018 -0.050 0.000 1.744 14 C CB -1.432 26.276 27.740 -0.054 0.000 1.890 14 C HN 0.632 nan 8.230 nan 0.000 0.551 15 N N 1.309 119.923 118.700 -0.144 0.000 2.741 15 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 15 N C -0.246 175.342 175.510 0.130 0.000 1.115 15 N CA 1.601 54.632 53.050 -0.033 0.000 0.724 15 N CB -0.924 37.585 38.487 0.037 0.000 1.090 15 N HN 0.932 nan 8.380 nan 0.000 0.558 16 E N -1.491 118.744 120.200 0.058 0.000 2.456 16 E HA 0.337 4.687 4.350 -0.000 0.000 0.278 16 E C -1.331 175.413 176.600 0.239 0.000 1.034 16 E CA -0.809 55.720 56.400 0.214 0.000 0.846 16 E CB 0.689 30.464 29.700 0.124 0.000 1.460 16 E HN 0.157 nan 8.360 nan 0.000 0.463 17 H N 0.262 119.427 119.070 0.158 0.000 2.705 17 H HA 0.365 4.921 4.556 -0.000 0.000 0.291 17 H C -0.590 174.786 175.328 0.079 0.000 1.085 17 H CA 0.283 56.417 56.048 0.142 0.000 1.357 17 H CB 0.904 30.739 29.762 0.122 0.000 1.419 17 H HN 0.298 nan 8.280 nan 0.000 0.462 18 Q N 1.605 121.449 119.800 0.073 0.000 2.882 18 Q HA 0.242 4.582 4.340 -0.000 0.000 0.315 18 Q C -0.618 175.383 176.000 0.000 0.000 1.004 18 Q CA -1.134 54.683 55.803 0.023 0.000 0.777 18 Q CB 2.362 31.072 28.738 -0.046 0.000 1.506 18 Q HN 0.591 nan 8.270 nan 0.000 0.489 19 E N 0.457 120.619 120.200 -0.064 0.000 2.360 19 E HA 0.098 4.448 4.350 -0.000 0.000 0.269 19 E C -1.316 175.149 176.600 -0.224 0.000 1.022 19 E CA 0.200 56.558 56.400 -0.071 0.000 0.887 19 E CB 0.475 30.151 29.700 -0.039 0.000 0.990 19 E HN 0.326 nan 8.360 nan 0.000 0.426 20 H N 2.004 121.006 119.070 -0.113 0.000 2.609 20 H HA 0.179 4.735 4.556 -0.000 0.000 0.344 20 H C -0.793 174.560 175.328 0.041 0.000 1.040 20 H CA -0.684 55.334 56.048 -0.051 0.000 1.216 20 H CB 1.362 31.074 29.762 -0.083 0.000 1.529 20 H HN 0.408 nan 8.280 nan 0.000 0.519 21 E N 3.482 123.738 120.200 0.093 0.000 2.200 21 E HA 0.221 4.571 4.350 -0.000 0.000 0.283 21 E C -0.799 175.778 176.600 -0.038 0.000 1.015 21 E CA -0.608 55.807 56.400 0.025 0.000 0.819 21 E CB 0.879 30.550 29.700 -0.048 0.000 1.081 21 E HN 0.350 nan 8.360 nan 0.000 0.397 22 V N 5.400 125.261 119.914 -0.088 0.000 2.334 22 V HA 0.256 4.375 4.120 -0.000 0.000 0.267 22 V C 0.192 175.962 176.094 -0.540 0.000 1.040 22 V CA -0.260 61.882 62.300 -0.264 0.000 0.866 22 V CB 0.766 32.570 31.823 -0.031 0.000 1.019 22 V HN 0.645 nan 8.190 nan 0.000 0.468 23 E N 3.764 123.701 120.200 -0.438 0.000 2.277 23 E HA 0.483 4.833 4.350 -0.000 0.000 0.266 23 E C -0.755 175.697 176.600 -0.248 0.000 0.901 23 E CA -1.003 55.150 56.400 -0.412 0.000 0.782 23 E CB 1.895 31.440 29.700 -0.258 0.000 1.228 23 E HN 0.551 nan 8.360 nan 0.000 0.424 24 K N 1.541 121.846 120.400 -0.159 0.000 2.276 24 K HA 0.207 4.527 4.320 -0.000 0.000 0.283 24 K C -0.728 175.844 176.600 -0.046 0.000 1.044 24 K CA -0.463 55.807 56.287 -0.028 0.000 0.944 24 K CB 1.294 33.825 32.500 0.052 0.000 1.012 24 K HN 0.248 nan 8.250 nan 0.000 0.472 25 V N 5.278 125.172 119.914 -0.032 0.000 2.364 25 V HA 0.054 4.174 4.120 -0.000 0.000 0.252 25 V C 0.496 176.581 176.094 -0.015 0.000 1.075 25 V CA -0.154 62.131 62.300 -0.025 0.000 1.033 25 V CB -0.606 31.210 31.823 -0.012 0.000 1.116 25 V HN 0.616 nan 8.190 nan 0.000 0.488 26 R N 2.941 123.430 120.500 -0.017 0.000 2.401 26 R HA 0.215 4.555 4.340 -0.000 0.000 0.299 26 R C 0.475 176.771 176.300 -0.006 0.000 1.064 26 R CA -0.193 55.900 56.100 -0.011 0.000 1.000 26 R CB 0.478 30.769 30.300 -0.014 0.000 0.973 26 R HN 0.593 nan 8.270 nan 0.000 0.438 27 S N 2.117 117.815 115.700 -0.003 0.000 2.507 27 S HA 0.022 4.492 4.470 -0.000 0.000 0.299 27 S C 0.640 175.242 174.600 0.002 0.000 1.214 27 S CA -0.314 57.887 58.200 0.001 0.000 1.137 27 S CB 0.462 63.664 63.200 0.003 0.000 1.009 27 S HN 0.714 nan 8.310 nan 0.000 0.512 28 G N 3.253 112.055 108.800 0.004 0.000 2.343 28 G HA2 0.149 4.109 3.960 -0.000 0.000 0.254 28 G HA3 0.149 4.109 3.960 -0.000 0.000 0.254 28 G C 0.126 175.030 174.900 0.007 0.000 1.277 28 G CA -0.515 44.587 45.100 0.004 0.000 0.909 28 G HN 0.724 nan 8.290 nan 0.000 0.502 29 R N 2.358 122.861 120.500 0.006 0.000 2.583 29 R HA -0.007 4.333 4.340 -0.000 0.000 0.274 29 R C 0.503 176.809 176.300 0.010 0.000 0.998 29 R CA 0.229 56.333 56.100 0.007 0.000 1.081 29 R CB 0.320 30.622 30.300 0.004 0.000 0.940 29 R HN 0.624 nan 8.270 nan 0.000 0.413 30 Q N 1.183 120.991 119.800 0.012 0.000 2.392 30 Q HA -0.015 4.325 4.340 -0.000 0.000 0.262 30 Q C 1.294 177.303 176.000 0.015 0.000 1.003 30 Q CA 0.549 56.362 55.803 0.016 0.000 0.888 30 Q CB 1.209 29.958 28.738 0.018 0.000 1.260 30 Q HN 0.818 nan 8.270 nan 0.000 0.435 31 T N -2.018 112.547 114.554 0.019 0.000 2.814 31 T HA 0.086 4.436 4.350 -0.000 0.000 0.254 31 T C 1.295 176.003 174.700 0.014 0.000 1.037 31 T CA 0.610 62.721 62.100 0.017 0.000 1.143 31 T CB -0.171 68.711 68.868 0.024 0.000 0.866 31 T HN 0.952 nan 8.240 nan 0.000 0.431 32 G N 1.003 109.812 108.800 0.016 0.000 2.141 32 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 32 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 32 G C 0.663 175.568 174.900 0.007 0.000 0.982 32 G CA 0.445 45.549 45.100 0.007 0.000 0.662 32 G HN 0.534 nan 8.290 nan 0.000 0.527 33 M N -1.030 118.582 119.600 0.020 0.000 2.331 33 M HA 0.288 4.768 4.480 -0.000 0.000 0.266 33 M C 1.278 177.606 176.300 0.047 0.000 1.055 33 M CA -0.044 55.272 55.300 0.026 0.000 1.048 33 M CB 0.345 32.961 32.600 0.027 0.000 1.460 33 M HN 0.034 nan 8.290 nan 0.000 0.519 34 K N 0.305 120.741 120.400 0.061 0.000 2.339 34 K HA -0.159 4.161 4.320 -0.000 0.000 0.260 34 K C 0.448 177.132 176.600 0.139 0.000 0.989 34 K CA 0.448 56.802 56.287 0.111 0.000 0.888 34 K CB 0.149 32.718 32.500 0.115 0.000 0.983 34 K HN 0.222 nan 8.250 nan 0.000 0.515 35 W N 2.019 123.336 121.300 0.028 0.000 2.374 35 W HA -0.165 4.495 4.660 -0.000 0.000 0.288 35 W C 1.328 177.878 176.519 0.051 0.000 1.218 35 W CA 0.997 58.362 57.345 0.033 0.000 1.245 35 W CB -0.135 29.346 29.460 0.035 0.000 1.126 35 W HN 0.590 nan 8.180 nan 0.000 0.545 36 I N 0.948 121.456 120.570 -0.104 0.000 2.546 36 I HA -0.213 3.957 4.170 -0.000 0.000 0.255 36 I C 1.785 177.803 176.117 -0.165 0.000 1.163 36 I CA 1.709 62.862 61.300 -0.246 0.000 1.457 36 I CB -0.470 37.531 38.000 0.001 0.000 1.092 36 I HN -0.090 nan 8.210 nan 0.000 0.434 37 D N 0.005 120.347 120.400 -0.098 0.000 2.234 37 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 37 D C 2.136 178.346 176.300 -0.150 0.000 0.962 37 D CA 0.692 54.637 54.000 -0.093 0.000 0.855 37 D CB -0.029 40.749 40.800 -0.037 0.000 0.951 37 D HN 0.396 nan 8.370 nan 0.000 0.500 38 R N 0.315 120.714 120.500 -0.168 0.000 2.161 38 R HA 0.061 4.401 4.340 -0.000 0.000 0.213 38 R C 2.125 178.260 176.300 -0.275 0.000 1.055 38 R CA 0.282 56.280 56.100 -0.169 0.000 0.996 38 R CB 0.047 30.291 30.300 -0.092 0.000 0.901 38 R HN 0.150 nan 8.270 nan 0.000 0.456 39 Q N 0.644 120.191 119.800 -0.421 0.000 2.331 39 Q HA -0.020 4.320 4.340 -0.000 0.000 0.203 39 Q C 1.874 177.427 176.000 -0.746 0.000 0.944 39 Q CA 0.663 56.166 55.803 -0.501 0.000 0.892 39 Q CB 0.312 28.686 28.738 -0.607 0.000 0.983 39 Q HN 0.148 nan 8.270 nan 0.000 0.482 40 R N 0.016 120.070 120.500 -0.743 0.000 2.275 40 R HA -0.023 4.317 4.340 -0.000 0.000 0.199 40 R C 0.844 176.832 176.300 -0.520 0.000 0.989 40 R CA 0.669 56.214 56.100 -0.924 0.000 1.016 40 R CB 0.386 30.383 30.300 -0.504 0.000 0.918 40 R HN 0.235 nan 8.270 nan 0.000 0.473 41 E N -1.011 118.973 120.200 -0.361 0.000 2.472 41 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 41 E C 1.432 177.911 176.600 -0.202 0.000 1.033 41 E CA 0.075 56.339 56.400 -0.227 0.000 0.886 41 E CB 0.597 30.203 29.700 -0.157 0.000 0.944 41 E HN 0.202 nan 8.360 nan 0.000 0.492 42 R N 0.130 120.479 120.500 -0.251 0.000 2.119 42 R HA 0.133 4.473 4.340 -0.000 0.000 0.202 42 R C 1.441 177.643 176.300 -0.165 0.000 1.114 42 R CA 0.360 56.355 56.100 -0.174 0.000 1.089 42 R CB 0.117 30.332 30.300 -0.142 0.000 1.000 42 R HN -0.010 nan 8.270 nan 0.000 0.487 43 N N 0.686 119.242 118.700 -0.240 0.000 2.515 43 N HA 0.012 4.752 4.740 -0.000 0.000 0.185 43 N C -0.285 175.145 175.510 -0.133 0.000 1.109 43 N CA 0.487 53.457 53.050 -0.134 0.000 0.903 43 N CB 0.343 38.832 38.487 0.004 0.000 0.969 43 N HN -0.047 nan 8.380 nan 0.000 0.450 44 S N 0.029 115.591 115.700 -0.230 0.000 2.465 44 S HA 0.658 5.128 4.470 -0.000 0.000 0.279 44 S C 0.733 175.280 174.600 -0.088 0.000 1.201 44 S CA -0.618 57.489 58.200 -0.155 0.000 1.053 44 S CB 1.525 64.595 63.200 -0.215 0.000 0.953 44 S HN 0.404 nan 8.310 nan 0.000 0.488 45 G N 1.813 110.585 108.800 -0.045 0.000 2.871 45 G HA2 0.529 4.489 3.960 -0.000 0.000 0.282 45 G HA3 0.529 4.489 3.960 -0.000 0.000 0.282 45 G C -0.866 174.024 174.900 -0.016 0.000 1.212 45 G CA -0.950 44.132 45.100 -0.031 0.000 0.812 45 G HN 0.613 nan 8.290 nan 0.000 0.547 46 I N 1.996 122.559 120.570 -0.010 0.000 2.683 46 I HA 0.325 4.494 4.170 -0.000 0.000 0.286 46 I C 1.425 177.544 176.117 0.002 0.000 1.175 46 I CA 1.676 62.973 61.300 -0.005 0.000 1.429 46 I CB -0.058 37.939 38.000 -0.004 0.000 1.371 46 I HN 1.250 nan 8.210 nan 0.000 0.569 47 G N 5.531 114.333 108.800 0.004 0.000 2.498 47 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.251 47 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.251 47 G C -0.190 174.719 174.900 0.015 0.000 1.170 47 G CA -0.053 45.052 45.100 0.008 0.000 0.944 47 G HN 0.726 nan 8.290 nan 0.000 0.567 48 N N 0.948 119.660 118.700 0.020 0.000 2.503 48 N HA 0.501 5.241 4.740 -0.000 0.000 0.267 48 N C 0.385 175.922 175.510 0.046 0.000 1.214 48 N CA 0.386 53.453 53.050 0.029 0.000 0.959 48 N CB 0.824 39.325 38.487 0.023 0.000 1.142 48 N HN 0.419 nan 8.380 nan 0.000 0.455 49 D N 0.533 120.977 120.400 0.073 0.000 2.514 49 D HA 0.229 4.869 4.640 -0.000 0.000 0.225 49 D C 1.060 177.449 176.300 0.148 0.000 1.159 49 D CA 0.698 54.779 54.000 0.134 0.000 0.823 49 D CB 0.585 41.501 40.800 0.194 0.000 1.097 49 D HN 0.684 nan 8.370 nan 0.000 0.519 50 G N 2.697 111.534 108.800 0.062 0.000 2.972 50 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.265 50 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.265 50 G C 1.040 175.889 174.900 -0.085 0.000 1.506 50 G CA 0.449 45.545 45.100 -0.006 0.000 1.016 50 G HN 0.332 nan 8.290 nan 0.000 0.563 51 K N 0.839 121.090 120.400 -0.248 0.000 2.366 51 K HA 0.346 4.666 4.320 -0.000 0.000 0.198 51 K C 2.084 178.408 176.600 -0.459 0.000 1.044 51 K CA 1.710 57.754 56.287 -0.404 0.000 0.973 51 K CB -0.141 32.032 32.500 -0.545 0.000 0.767 51 K HN 0.446 nan 8.250 nan 0.000 0.475 52 F N 1.350 121.280 119.950 -0.034 0.000 2.743 52 F HA 0.160 4.687 4.527 -0.000 0.000 0.297 52 F C 1.789 177.572 175.800 -0.028 0.000 1.131 52 F CA -0.015 57.961 58.000 -0.039 0.000 1.426 52 F CB 0.450 39.419 39.000 -0.053 0.000 1.116 52 F HN -0.048 nan 8.300 nan 0.000 0.583 53 S N -0.802 114.955 115.700 0.095 0.000 2.524 53 S HA 0.056 4.526 4.470 -0.000 0.000 0.216 53 S C 0.678 175.289 174.600 0.018 0.000 0.987 53 S CA -0.013 58.220 58.200 0.056 0.000 0.909 53 S CB -0.110 63.116 63.200 0.043 0.000 0.781 53 S HN 0.142 nan 8.310 nan 0.000 0.521 54 K N 2.623 123.018 120.400 -0.010 0.000 2.312 54 K HA 0.285 4.605 4.320 -0.000 0.000 0.287 54 K C -0.238 176.357 176.600 -0.009 0.000 1.062 54 K CA -0.288 55.986 56.287 -0.022 0.000 0.934 54 K CB 1.058 33.526 32.500 -0.052 0.000 1.027 54 K HN 0.094 nan 8.250 nan 0.000 0.478 55 V N 1.302 121.214 119.914 -0.004 0.000 2.716 55 V HA 0.398 4.518 4.120 -0.000 0.000 0.304 55 V C -2.018 174.073 176.094 -0.004 0.000 1.053 55 V CA -2.290 60.011 62.300 0.001 0.000 0.984 55 V CB 0.282 32.107 31.823 0.003 0.000 1.021 55 V HN 0.643 nan 8.190 nan 0.000 0.467 56 P HA 0.172 nan 4.420 nan 0.000 0.262 56 P C 0.464 177.761 177.300 -0.004 0.000 1.151 56 P CA 1.106 64.204 63.100 -0.003 0.000 0.757 56 P CB -0.021 31.679 31.700 -0.000 0.000 0.754 57 G N 1.731 110.527 108.800 -0.006 0.000 2.543 57 G HA2 0.520 4.480 3.960 -0.000 0.000 0.290 57 G HA3 0.520 4.480 3.960 -0.000 0.000 0.290 57 G C 0.396 175.293 174.900 -0.004 0.000 1.310 57 G CA -0.265 44.831 45.100 -0.006 0.000 1.025 57 G HN 0.667 nan 8.290 nan 0.000 0.502 58 G N -1.387 107.411 108.800 -0.004 0.000 2.611 58 G HA2 0.452 4.412 3.960 -0.000 0.000 0.273 58 G HA3 0.452 4.412 3.960 -0.000 0.000 0.273 58 G C -0.659 174.238 174.900 -0.004 0.000 1.305 58 G CA -0.337 44.760 45.100 -0.004 0.000 1.010 58 G HN 0.496 nan 8.290 nan 0.000 0.509 59 D N -1.027 119.370 120.400 -0.004 0.000 2.490 59 D HA 0.367 5.007 4.640 -0.000 0.000 0.232 59 D C -0.568 175.730 176.300 -0.005 0.000 1.053 59 D CA -0.638 53.359 54.000 -0.005 0.000 0.914 59 D CB 2.376 43.172 40.800 -0.007 0.000 1.431 59 D HN 0.138 nan 8.370 nan 0.000 0.483 60 K N 1.518 121.915 120.400 -0.005 0.000 2.205 60 K HA 0.253 4.573 4.320 -0.000 0.000 0.279 60 K C -1.560 175.036 176.600 -0.006 0.000 1.027 60 K CA -1.507 54.778 56.287 -0.004 0.000 0.932 60 K CB 0.837 33.335 32.500 -0.003 0.000 1.032 60 K HN 0.036 nan 8.250 nan 0.000 0.466 61 P HA -0.102 nan 4.420 nan 0.000 0.227 61 P C -0.776 176.518 177.300 -0.010 0.000 1.145 61 P CA 0.890 63.986 63.100 -0.006 0.000 0.769 61 P CB 0.238 31.936 31.700 -0.003 0.000 0.769 62 T N -0.114 114.433 114.554 -0.012 0.000 3.295 62 T HA 0.229 4.579 4.350 -0.000 0.000 0.331 62 T C -0.414 174.270 174.700 -0.025 0.000 1.142 62 T CA -0.909 61.179 62.100 -0.019 0.000 1.078 62 T CB 2.168 71.028 68.868 -0.013 0.000 1.150 62 T HN -0.201 nan 8.240 nan 0.000 0.465 63 K N 2.126 122.501 120.400 -0.041 0.000 2.090 63 K HA 0.533 4.853 4.320 -0.000 0.000 0.249 63 K C 0.692 177.241 176.600 -0.084 0.000 0.995 63 K CA -0.671 55.585 56.287 -0.051 0.000 0.914 63 K CB 1.643 34.111 32.500 -0.054 0.000 1.057 63 K HN 0.491 nan 8.250 nan 0.000 0.462 64 K N 0.623 120.966 120.400 -0.095 0.000 3.013 64 K HA 0.192 4.512 4.320 -0.000 0.000 0.321 64 K C -0.075 176.361 176.600 -0.272 0.000 1.004 64 K CA 0.072 56.261 56.287 -0.163 0.000 1.441 64 K CB 0.050 32.489 32.500 -0.103 0.000 1.653 64 K HN 0.536 nan 8.250 nan 0.000 0.661 65 T N 1.105 115.456 114.554 -0.338 0.000 2.930 65 T HA 0.127 4.477 4.350 -0.000 0.000 0.313 65 T C -1.307 173.279 174.700 -0.190 0.000 1.019 65 T CA -0.732 61.135 62.100 -0.388 0.000 1.004 65 T CB 1.061 69.432 68.868 -0.829 0.000 0.987 65 T HN 0.282 nan 8.240 nan 0.000 0.456 66 D N 3.954 124.286 120.400 -0.112 0.000 2.524 66 D HA 0.381 5.021 4.640 -0.000 0.000 0.222 66 D C -0.233 176.048 176.300 -0.032 0.000 1.142 66 D CA -0.351 53.622 54.000 -0.045 0.000 0.973 66 D CB -0.093 40.686 40.800 -0.034 0.000 1.025 66 D HN 0.451 nan 8.370 nan 0.000 0.519 67 L N 1.705 122.917 121.223 -0.019 0.000 2.332 67 L HA 0.564 4.904 4.340 -0.000 0.000 0.269 67 L C 0.399 177.220 176.870 -0.083 0.000 1.016 67 L CA -1.062 53.727 54.840 -0.086 0.000 0.809 67 L CB 1.636 43.581 42.059 -0.189 0.000 1.280 67 L HN -0.037 nan 8.230 nan 0.000 0.447 68 K N 0.856 121.124 120.400 -0.220 0.000 2.502 68 K HA 0.399 4.719 4.320 -0.000 0.000 0.254 68 K C -1.791 174.651 176.600 -0.262 0.000 0.947 68 K CA -0.554 55.655 56.287 -0.131 0.000 0.834 68 K CB 1.327 33.774 32.500 -0.088 0.000 1.112 68 K HN 0.291 nan 8.250 nan 0.000 0.427 69 Y N 3.114 123.358 120.300 -0.093 0.000 2.594 69 Y HA 0.268 4.818 4.550 -0.000 0.000 0.342 69 Y C 0.287 176.242 175.900 0.092 0.000 1.010 69 Y CA -0.653 57.427 58.100 -0.034 0.000 1.270 69 Y CB 0.599 38.880 38.460 -0.299 0.000 1.125 69 Y HN 0.172 nan 8.280 nan 0.000 0.513 70 R N 1.847 122.419 120.500 0.121 0.000 2.265 70 R HA 0.298 4.638 4.340 -0.000 0.000 0.314 70 R C -0.228 176.029 176.300 -0.071 0.000 1.053 70 R CA -0.500 55.617 56.100 0.028 0.000 0.931 70 R CB 1.159 31.435 30.300 -0.040 0.000 1.024 70 R HN 0.676 nan 8.270 nan 0.000 0.457 71 C N 2.259 121.460 119.300 -0.165 0.000 2.604 71 C HA 0.334 4.794 4.460 -0.000 0.000 0.396 71 C C 2.047 176.902 174.990 -0.226 0.000 1.282 71 C CA -0.113 58.690 59.018 -0.358 0.000 2.292 71 C CB 0.356 27.926 27.740 -0.283 0.000 2.633 71 C HN 0.975 nan 8.230 nan 0.000 0.620 72 G N 1.244 109.903 108.800 -0.234 0.000 2.408 72 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.213 72 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.213 72 G C 1.429 176.271 174.900 -0.097 0.000 1.177 72 G CA 0.924 45.943 45.100 -0.134 0.000 0.802 72 G HN 0.878 nan 8.290 nan 0.000 0.533 73 E N -0.435 119.706 120.200 -0.097 0.000 2.065 73 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 73 E C 2.603 179.164 176.600 -0.065 0.000 0.960 73 E CA 0.971 57.331 56.400 -0.067 0.000 0.824 73 E CB -0.047 29.623 29.700 -0.051 0.000 0.793 73 E HN 0.451 nan 8.360 nan 0.000 0.459 74 C N -0.238 119.016 119.300 -0.077 0.000 2.472 74 C HA 0.389 4.849 4.460 -0.000 0.000 0.278 74 C C 1.696 176.638 174.990 -0.081 0.000 1.447 74 C CA 0.143 59.119 59.018 -0.070 0.000 1.773 74 C CB -1.167 26.534 27.740 -0.065 0.000 1.793 74 C HN 0.557 nan 8.230 nan 0.000 0.544 75 G N 1.031 109.774 108.800 -0.094 0.000 2.273 75 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.280 75 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.280 75 G C -0.224 174.617 174.900 -0.099 0.000 1.047 75 G CA 0.688 45.734 45.100 -0.089 0.000 0.869 75 G HN 0.786 nan 8.290 nan 0.000 0.502 76 K N -0.661 119.659 120.400 -0.133 0.000 2.340 76 K HA 0.833 5.153 4.320 -0.000 0.000 0.244 76 K C 0.040 176.556 176.600 -0.139 0.000 0.973 76 K CA -0.240 55.940 56.287 -0.179 0.000 0.828 76 K CB 2.104 34.411 32.500 -0.321 0.000 1.226 76 K HN 0.571 nan 8.250 nan 0.000 0.437 77 A N 1.946 124.697 122.820 -0.114 0.000 2.342 77 A HA 0.469 4.789 4.320 -0.000 0.000 0.323 77 A C -1.174 176.483 177.584 0.122 0.000 1.125 77 A CA -0.644 51.405 52.037 0.021 0.000 0.785 77 A CB 0.521 19.529 19.000 0.014 0.000 1.221 77 A HN 0.853 nan 8.150 nan 0.000 0.463 78 H N 1.634 120.811 119.070 0.179 0.000 2.731 78 H HA 0.762 5.318 4.556 -0.000 0.000 0.368 78 H C -1.659 173.811 175.328 0.237 0.000 1.168 78 H CA -1.006 55.194 56.048 0.253 0.000 1.181 78 H CB 1.039 30.995 29.762 0.323 0.000 1.743 78 H HN 0.498 nan 8.280 nan 0.000 0.547 79 L N 1.652 122.970 121.223 0.160 0.000 2.352 79 L HA 0.592 4.932 4.340 -0.000 0.000 0.269 79 L C 0.644 177.559 176.870 0.076 0.000 1.034 79 L CA -0.894 54.011 54.840 0.109 0.000 0.806 79 L CB 1.603 43.736 42.059 0.122 0.000 1.244 79 L HN 0.578 nan 8.230 nan 0.000 0.447 80 R N -0.110 120.444 120.500 0.090 0.000 2.987 80 R HA 0.398 4.738 4.340 -0.000 0.000 0.248 80 R C -1.224 175.160 176.300 0.140 0.000 1.264 80 R CA -0.915 55.226 56.100 0.068 0.000 1.026 80 R CB 2.002 32.265 30.300 -0.061 0.000 1.286 80 R HN 0.528 nan 8.270 nan 0.000 0.483 81 E N 0.007 120.305 120.200 0.162 0.000 2.174 81 E HA 0.326 4.676 4.350 -0.000 0.000 0.282 81 E C -0.615 176.164 176.600 0.298 0.000 0.992 81 E CA -0.426 56.084 56.400 0.183 0.000 0.803 81 E CB 1.462 31.252 29.700 0.150 0.000 1.090 81 E HN 0.699 nan 8.360 nan 0.000 0.396 82 G N 3.421 112.344 108.800 0.204 0.000 2.528 82 G HA2 0.435 4.395 3.960 -0.000 0.000 0.289 82 G HA3 0.435 4.395 3.960 -0.000 0.000 0.289 82 G C -1.368 173.693 174.900 0.268 0.000 1.192 82 G CA -0.699 44.478 45.100 0.127 0.000 0.921 82 G HN 0.638 nan 8.290 nan 0.000 0.512 83 W N -0.264 121.059 121.300 0.038 0.000 3.032 83 W HA 0.584 5.244 4.660 -0.000 0.000 0.335 83 W C 0.121 176.649 176.519 0.016 0.000 1.154 83 W CA -1.601 55.758 57.345 0.024 0.000 1.204 83 W CB 1.011 30.484 29.460 0.022 0.000 1.416 83 W HN 0.615 nan 8.180 nan 0.000 0.521 84 R N 2.352 122.900 120.500 0.080 0.000 2.543 84 R HA 0.416 4.756 4.340 -0.000 0.000 0.348 84 R C -0.311 175.977 176.300 -0.020 0.000 0.981 84 R CA 0.226 56.322 56.100 -0.007 0.000 1.019 84 R CB -0.408 29.910 30.300 0.030 0.000 0.944 84 R HN 0.580 nan 8.270 nan 0.000 0.425 85 A N 2.509 125.241 122.820 -0.146 0.000 2.330 85 A HA 0.534 4.854 4.320 -0.000 0.000 0.313 85 A C 1.049 178.571 177.584 -0.103 0.000 1.124 85 A CA -0.510 51.455 52.037 -0.121 0.000 0.774 85 A CB 1.728 20.581 19.000 -0.245 0.000 1.198 85 A HN 0.716 nan 8.150 nan 0.000 0.465 86 G N 1.076 109.840 108.800 -0.059 0.000 2.402 86 G HA2 0.074 4.034 3.960 -0.000 0.000 0.216 86 G HA3 0.074 4.034 3.960 -0.000 0.000 0.216 86 G C 0.846 175.704 174.900 -0.071 0.000 1.162 86 G CA 0.658 45.725 45.100 -0.055 0.000 0.777 86 G HN 0.703 nan 8.290 nan 0.000 0.539 87 R N -1.431 119.019 120.500 -0.084 0.000 2.740 87 R HA 0.626 4.966 4.340 -0.000 0.000 0.273 87 R C -2.061 174.148 176.300 -0.152 0.000 0.998 87 R CA -0.756 55.283 56.100 -0.102 0.000 0.900 87 R CB 1.719 31.972 30.300 -0.079 0.000 1.223 87 R HN 0.097 nan 8.270 nan 0.000 0.466 88 L N 2.297 123.395 121.223 -0.208 0.000 2.406 88 L HA 0.410 4.750 4.340 -0.000 0.000 0.272 88 L C -1.305 175.298 176.870 -0.446 0.000 0.980 88 L CA -0.353 54.269 54.840 -0.363 0.000 0.831 88 L CB 2.109 43.887 42.059 -0.468 0.000 1.253 88 L HN 0.556 nan 8.230 nan 0.000 0.406 89 E N 3.261 123.194 120.200 -0.446 0.000 2.199 89 E HA 0.465 4.815 4.350 -0.000 0.000 0.265 89 E C -1.361 174.995 176.600 -0.407 0.000 0.882 89 E CA -0.183 56.017 56.400 -0.332 0.000 0.759 89 E CB 1.402 31.012 29.700 -0.150 0.000 1.148 89 E HN 0.193 nan 8.360 nan 0.000 0.412 90 F N 2.332 122.270 119.950 -0.019 0.000 2.390 90 F HA 0.196 4.723 4.527 -0.000 0.000 0.361 90 F C 0.705 176.501 175.800 -0.006 0.000 1.124 90 F CA -0.669 57.322 58.000 -0.016 0.000 1.149 90 F CB 0.864 39.853 39.000 -0.019 0.000 1.160 90 F HN 0.183 nan 8.300 nan 0.000 0.501 91 Q N 4.684 124.581 119.800 0.162 0.000 2.307 91 Q HA 0.200 4.540 4.340 -0.000 0.000 0.261 91 Q C -0.137 175.928 176.000 0.108 0.000 1.051 91 Q CA -0.100 55.763 55.803 0.100 0.000 0.911 91 Q CB 0.656 29.430 28.738 0.059 0.000 1.227 91 Q HN 0.689 nan 8.270 nan 0.000 0.418 92 E N 0.000 120.251 120.200 0.085 0.000 2.725 92 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 92 E CA 0.000 56.441 56.400 0.068 0.000 0.976 92 E CB 0.000 29.737 29.700 0.061 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440