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 1yhq_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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.645 32.600 0.074 0.000 1.302 2 Q N 1.534 121.325 119.800 -0.014 0.000 2.221 2 Q HA 0.804 5.144 4.340 0.000 0.000 0.242 2 Q C -1.261 174.721 176.000 -0.030 0.000 0.940 2 Q CA -0.410 55.374 55.803 -0.031 0.000 0.896 2 Q CB 2.401 31.135 28.738 -0.007 0.000 1.226 2 Q HN 0.861 nan 8.270 nan 0.000 0.463 3 M N 2.094 121.669 119.600 -0.042 0.000 2.365 3 M HA 0.318 4.798 4.480 0.000 0.000 0.288 3 M C -2.761 173.610 176.300 0.119 0.000 1.152 3 M CA -1.664 53.639 55.300 0.004 0.000 0.948 3 M CB 2.820 35.399 32.600 -0.036 0.000 1.729 3 M HN 0.206 nan 8.290 nan 0.000 0.487 4 P HA 0.105 nan 4.420 nan 0.000 0.271 4 P C -0.578 176.969 177.300 0.411 0.000 1.220 4 P CA 0.073 63.323 63.100 0.250 0.000 0.768 4 P CB 1.061 32.889 31.700 0.214 0.000 0.848 5 R N 4.115 124.820 120.500 0.343 0.000 2.115 5 R HA -0.033 4.307 4.340 0.000 0.000 0.230 5 R C 0.545 176.978 176.300 0.221 0.000 1.111 5 R CA 1.450 57.713 56.100 0.273 0.000 0.976 5 R CB 0.101 30.476 30.300 0.125 0.000 0.870 5 R HN 0.493 nan 8.270 nan 0.000 0.445 6 R N -0.973 119.679 120.500 0.254 0.000 2.725 6 R HA 0.430 4.770 4.340 0.000 0.000 0.277 6 R C -1.374 175.124 176.300 0.330 0.000 0.987 6 R CA -0.680 55.527 56.100 0.177 0.000 0.901 6 R CB 2.005 32.360 30.300 0.092 0.000 1.207 6 R HN 0.100 nan 8.270 nan 0.000 0.463 7 F N -1.762 118.281 119.950 0.155 0.000 2.769 7 F HA 0.388 4.915 4.527 0.000 0.000 0.313 7 F C -1.668 174.233 175.800 0.167 0.000 1.146 7 F CA -1.373 56.713 58.000 0.143 0.000 0.934 7 F CB 1.037 40.118 39.000 0.136 0.000 1.283 7 F HN 0.203 nan 8.300 nan 0.000 0.443 8 N N 1.571 120.478 118.700 0.346 0.000 2.488 8 N HA 0.522 5.262 4.740 0.000 0.000 0.274 8 N C -0.571 175.127 175.510 0.313 0.000 1.111 8 N CA 0.237 53.444 53.050 0.261 0.000 0.974 8 N CB 1.713 40.360 38.487 0.266 0.000 1.089 8 N HN 0.875 nan 8.380 nan 0.000 0.465 9 T N 0.597 115.185 114.554 0.056 0.000 2.718 9 T HA 0.150 4.500 4.350 0.000 0.000 0.306 9 T C -1.566 172.742 174.700 -0.653 0.000 1.485 9 T CA -0.608 61.363 62.100 -0.215 0.000 0.997 9 T CB 0.215 69.091 68.868 0.013 0.000 1.504 9 T HN 0.310 nan 8.240 nan 0.000 0.497 10 Y N 1.626 121.366 120.300 -0.933 0.000 2.526 10 Y HA 0.440 4.990 4.550 -0.000 0.000 0.330 10 Y C 0.418 176.074 175.900 -0.408 0.000 1.156 10 Y CA -0.403 57.307 58.100 -0.650 0.000 1.419 10 Y CB 0.263 38.508 38.460 -0.358 0.000 1.250 10 Y HN 0.694 nan 8.280 nan 0.000 0.540 11 C N 10.804 129.678 119.300 -0.710 0.000 2.223 11 C HA 0.400 4.860 4.460 0.000 0.000 0.324 11 C C -1.141 173.299 174.990 -0.917 0.000 1.196 11 C CA -2.359 56.367 59.018 -0.487 0.000 1.628 11 C CB -0.167 27.493 27.740 -0.133 0.000 2.229 11 C HN 0.825 nan 8.230 nan 0.000 0.486 12 P HA -0.134 nan 4.420 nan 0.000 0.229 12 P C 0.771 177.757 177.300 -0.523 0.000 1.150 12 P CA 1.523 64.239 63.100 -0.640 0.000 0.765 12 P CB -0.013 31.369 31.700 -0.529 0.000 0.783 13 H N -1.208 117.737 119.070 -0.209 0.000 2.355 13 H HA 0.102 4.658 4.556 -0.000 0.000 0.312 13 H C 2.272 177.529 175.328 -0.119 0.000 1.051 13 H CA 0.584 56.565 56.048 -0.113 0.000 1.389 13 H CB -1.013 28.708 29.762 -0.068 0.000 1.455 13 H HN 0.138 nan 8.280 nan 0.000 0.575 14 C N 0.921 120.200 119.300 -0.034 0.000 2.419 14 C HA -0.077 4.383 4.460 0.000 0.000 0.281 14 C C 1.330 176.268 174.990 -0.087 0.000 1.336 14 C CA 0.793 59.778 59.018 -0.055 0.000 1.770 14 C CB -0.951 26.747 27.740 -0.071 0.000 1.929 14 C HN 0.705 nan 8.230 nan 0.000 0.509 15 N N 1.263 119.832 118.700 -0.219 0.000 2.815 15 N HA -0.152 4.588 4.740 0.000 0.000 0.249 15 N C -0.462 175.022 175.510 -0.043 0.000 1.114 15 N CA 1.438 54.386 53.050 -0.170 0.000 0.717 15 N CB -1.126 37.370 38.487 0.014 0.000 1.074 15 N HN 0.901 nan 8.380 nan 0.000 0.555 16 E N -1.461 118.638 120.200 -0.169 0.000 2.388 16 E HA 0.263 4.613 4.350 0.000 0.000 0.281 16 E C -1.292 175.369 176.600 0.102 0.000 1.046 16 E CA -0.842 55.619 56.400 0.102 0.000 0.825 16 E CB 0.483 30.234 29.700 0.085 0.000 1.243 16 E HN 0.133 nan 8.360 nan 0.000 0.438 17 H N 0.837 119.972 119.070 0.109 0.000 2.928 17 H HA 0.301 4.857 4.556 0.000 0.000 0.338 17 H C -0.457 174.922 175.328 0.085 0.000 1.047 17 H CA 0.850 56.971 56.048 0.122 0.000 1.435 17 H CB 0.801 30.650 29.762 0.145 0.000 1.428 17 H HN 0.398 nan 8.280 nan 0.000 0.590 18 Q N 0.742 120.638 119.800 0.160 0.000 2.575 18 Q HA 0.151 4.491 4.340 0.000 0.000 0.290 18 Q C -0.968 175.102 176.000 0.117 0.000 0.963 18 Q CA -0.915 54.942 55.803 0.091 0.000 0.783 18 Q CB 2.380 31.106 28.738 -0.021 0.000 1.467 18 Q HN 0.697 nan 8.270 nan 0.000 0.402 19 E N 1.231 121.452 120.200 0.035 0.000 2.299 19 E HA 0.069 4.419 4.350 0.000 0.000 0.272 19 E C -1.112 175.444 176.600 -0.074 0.000 1.043 19 E CA 0.213 56.626 56.400 0.021 0.000 0.895 19 E CB 0.417 30.123 29.700 0.011 0.000 1.011 19 E HN 0.372 nan 8.360 nan 0.000 0.432 20 H N 2.367 121.304 119.070 -0.222 0.000 2.567 20 H HA 0.312 4.868 4.556 -0.000 0.000 0.345 20 H C -0.520 174.676 175.328 -0.220 0.000 1.169 20 H CA -0.663 55.259 56.048 -0.210 0.000 1.227 20 H CB 1.360 30.979 29.762 -0.239 0.000 1.607 20 H HN 0.466 nan 8.280 nan 0.000 0.534 21 E N 1.527 121.717 120.200 -0.017 0.000 2.187 21 E HA 0.379 4.729 4.350 0.000 0.000 0.268 21 E C -1.286 175.281 176.600 -0.054 0.000 0.896 21 E CA -0.791 55.584 56.400 -0.042 0.000 0.766 21 E CB 1.567 31.232 29.700 -0.058 0.000 1.142 21 E HN 0.294 nan 8.360 nan 0.000 0.408 22 V N 4.225 124.110 119.914 -0.049 0.000 2.394 22 V HA 0.342 4.462 4.120 0.000 0.000 0.282 22 V C 0.013 175.961 176.094 -0.243 0.000 1.031 22 V CA -0.391 61.841 62.300 -0.112 0.000 0.881 22 V CB 1.345 33.255 31.823 0.145 0.000 0.982 22 V HN 0.677 nan 8.190 nan 0.000 0.451 23 E N 3.881 123.932 120.200 -0.247 0.000 2.317 23 E HA 0.461 4.811 4.350 0.000 0.000 0.270 23 E C -0.996 175.524 176.600 -0.134 0.000 0.885 23 E CA -0.946 55.286 56.400 -0.280 0.000 0.760 23 E CB 2.008 31.585 29.700 -0.205 0.000 1.227 23 E HN 0.570 nan 8.360 nan 0.000 0.434 24 K N 1.727 122.085 120.400 -0.069 0.000 2.298 24 K HA 0.195 4.515 4.320 0.000 0.000 0.280 24 K C -0.580 176.003 176.600 -0.029 0.000 1.032 24 K CA -0.480 55.822 56.287 0.024 0.000 0.958 24 K CB 1.319 33.876 32.500 0.095 0.000 0.978 24 K HN 0.281 nan 8.250 nan 0.000 0.472 25 V N 5.111 125.010 119.914 -0.026 0.000 2.425 25 V HA -0.016 4.104 4.120 0.000 0.000 0.276 25 V C 0.671 176.755 176.094 -0.017 0.000 1.017 25 V CA 0.283 62.569 62.300 -0.023 0.000 1.062 25 V CB -0.309 31.506 31.823 -0.014 0.000 0.997 25 V HN 0.625 nan 8.190 nan 0.000 0.476 26 R N 3.352 123.840 120.500 -0.020 0.000 2.390 26 R HA 0.301 4.641 4.340 0.000 0.000 0.291 26 R C 0.370 176.665 176.300 -0.009 0.000 1.070 26 R CA -0.314 55.777 56.100 -0.015 0.000 1.014 26 R CB 0.750 31.038 30.300 -0.020 0.000 1.007 26 R HN 0.675 nan 8.270 nan 0.000 0.466 27 S N 1.224 116.921 115.700 -0.006 0.000 2.537 27 S HA 0.095 4.565 4.470 0.000 0.000 0.286 27 S C 0.528 175.128 174.600 -0.001 0.000 1.299 27 S CA -0.460 57.739 58.200 -0.001 0.000 1.067 27 S CB 1.097 64.297 63.200 -0.000 0.000 0.864 27 S HN 0.713 nan 8.310 nan 0.000 0.494 28 G N 2.115 110.916 108.800 0.003 0.000 2.503 28 G HA2 0.385 4.345 3.960 0.000 0.000 0.257 28 G HA3 0.385 4.345 3.960 0.000 0.000 0.257 28 G C -0.195 174.707 174.900 0.004 0.000 1.214 28 G CA -0.655 44.446 45.100 0.003 0.000 0.839 28 G HN 0.646 nan 8.290 nan 0.000 0.559 29 R N 0.302 120.804 120.500 0.003 0.000 2.441 29 R HA 0.194 4.534 4.340 0.000 0.000 0.284 29 R C 0.459 176.762 176.300 0.006 0.000 1.070 29 R CA -0.259 55.842 56.100 0.003 0.000 1.047 29 R CB 0.551 30.851 30.300 0.000 0.000 1.016 29 R HN 0.610 nan 8.270 nan 0.000 0.477 30 Q N 0.360 120.164 119.800 0.007 0.000 2.312 30 Q HA 0.081 4.421 4.340 0.000 0.000 0.236 30 Q C 0.801 176.804 176.000 0.006 0.000 0.965 30 Q CA 0.092 55.901 55.803 0.009 0.000 0.894 30 Q CB 1.518 30.262 28.738 0.010 0.000 1.225 30 Q HN 0.791 nan 8.270 nan 0.000 0.478 31 T N -3.378 111.180 114.554 0.008 0.000 3.023 31 T HA 0.210 4.560 4.350 0.000 0.000 0.249 31 T C 1.191 175.890 174.700 -0.002 0.000 1.050 31 T CA 0.416 62.518 62.100 0.004 0.000 1.088 31 T CB 0.162 69.036 68.868 0.009 0.000 0.946 31 T HN 0.934 nan 8.240 nan 0.000 0.480 32 G N 1.614 110.413 108.800 -0.002 0.000 2.147 32 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 32 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 32 G C 0.425 175.314 174.900 -0.018 0.000 1.005 32 G CA 0.482 45.573 45.100 -0.016 0.000 0.713 32 G HN 0.554 nan 8.290 nan 0.000 0.515 33 M N -1.160 118.440 119.600 -0.001 0.000 2.416 33 M HA 0.287 4.767 4.480 0.000 0.000 0.337 33 M C 0.661 176.980 176.300 0.031 0.000 1.074 33 M CA -0.200 55.104 55.300 0.006 0.000 0.968 33 M CB 0.639 33.246 32.600 0.011 0.000 1.472 33 M HN 0.001 nan 8.290 nan 0.000 0.539 34 K N -0.253 120.171 120.400 0.040 0.000 2.107 34 K HA 0.051 4.371 4.320 0.000 0.000 0.251 34 K C 0.288 176.958 176.600 0.116 0.000 1.012 34 K CA -0.228 56.115 56.287 0.094 0.000 0.920 34 K CB 0.459 33.020 32.500 0.101 0.000 1.033 34 K HN 0.172 nan 8.250 nan 0.000 0.478 35 W N 2.223 123.534 121.300 0.019 0.000 2.318 35 W HA -0.258 4.402 4.660 0.000 0.000 0.313 35 W C 1.437 177.977 176.519 0.037 0.000 1.221 35 W CA 1.473 58.833 57.345 0.024 0.000 1.266 35 W CB -0.265 29.213 29.460 0.030 0.000 1.150 35 W HN 0.622 nan 8.180 nan 0.000 0.496 36 I N 1.390 121.964 120.570 0.006 0.000 2.264 36 I HA -0.312 3.858 4.170 0.000 0.000 0.248 36 I C 1.991 177.946 176.117 -0.270 0.000 1.111 36 I CA 2.168 63.335 61.300 -0.221 0.000 1.382 36 I CB -0.739 37.326 38.000 0.108 0.000 1.060 36 I HN 0.003 nan 8.210 nan 0.000 0.418 37 D N 0.289 120.590 120.400 -0.164 0.000 2.117 37 D HA -0.177 4.463 4.640 0.000 0.000 0.197 37 D C 2.265 178.404 176.300 -0.268 0.000 0.987 37 D CA 1.227 55.120 54.000 -0.178 0.000 0.829 37 D CB -0.189 40.555 40.800 -0.093 0.000 0.961 37 D HN 0.459 nan 8.370 nan 0.000 0.460 38 R N 0.593 120.923 120.500 -0.283 0.000 2.115 38 R HA -0.047 4.293 4.340 0.000 0.000 0.226 38 R C 2.340 178.405 176.300 -0.392 0.000 1.100 38 R CA 0.541 56.474 56.100 -0.279 0.000 0.980 38 R CB -0.219 29.961 30.300 -0.199 0.000 0.875 38 R HN 0.236 nan 8.270 nan 0.000 0.445 39 Q N 1.216 120.654 119.800 -0.603 0.000 2.167 39 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 39 Q C 2.194 177.822 176.000 -0.620 0.000 0.970 39 Q CA 1.202 56.662 55.803 -0.570 0.000 0.855 39 Q CB 0.095 28.351 28.738 -0.804 0.000 0.911 39 Q HN 0.223 nan 8.270 nan 0.000 0.438 40 R N 0.244 120.184 120.500 -0.934 0.000 2.081 40 R HA -0.156 4.184 4.340 0.000 0.000 0.235 40 R C 1.793 177.640 176.300 -0.756 0.000 1.131 40 R CA 1.781 56.967 56.100 -1.524 0.000 0.960 40 R CB 0.045 29.696 30.300 -1.082 0.000 0.856 40 R HN 0.343 nan 8.270 nan 0.000 0.436 41 E N -0.309 119.614 120.200 -0.461 0.000 2.046 41 E HA -0.152 4.198 4.350 0.000 0.000 0.190 41 E C 2.262 178.730 176.600 -0.220 0.000 0.982 41 E CA 0.746 56.979 56.400 -0.279 0.000 0.800 41 E CB -0.055 29.524 29.700 -0.201 0.000 0.756 41 E HN 0.272 nan 8.360 nan 0.000 0.449 42 R N 0.730 121.101 120.500 -0.215 0.000 2.082 42 R HA -0.118 4.222 4.340 0.000 0.000 0.234 42 R C 1.781 178.021 176.300 -0.099 0.000 1.136 42 R CA 1.566 57.586 56.100 -0.133 0.000 0.935 42 R CB -0.175 30.056 30.300 -0.115 0.000 0.842 42 R HN 0.103 nan 8.270 nan 0.000 0.430 43 N N -0.031 118.602 118.700 -0.112 0.000 2.494 43 N HA -0.013 4.727 4.740 0.000 0.000 0.182 43 N C -0.254 175.260 175.510 0.007 0.000 1.076 43 N CA 0.444 53.490 53.050 -0.005 0.000 0.908 43 N CB 0.352 38.920 38.487 0.137 0.000 0.967 43 N HN -0.042 nan 8.380 nan 0.000 0.449 44 S N -0.099 115.552 115.700 -0.083 0.000 2.465 44 S HA 0.622 5.092 4.470 0.000 0.000 0.279 44 S C 0.748 175.330 174.600 -0.029 0.000 1.201 44 S CA -0.539 57.637 58.200 -0.040 0.000 1.053 44 S CB 1.349 64.486 63.200 -0.104 0.000 0.953 44 S HN 0.402 nan 8.310 nan 0.000 0.488 45 G N 2.133 110.932 108.800 -0.001 0.000 3.137 45 G HA2 0.550 4.510 3.960 0.000 0.000 0.196 45 G HA3 0.550 4.510 3.960 0.000 0.000 0.196 45 G C -0.727 174.174 174.900 0.002 0.000 1.135 45 G CA -0.828 44.269 45.100 -0.004 0.000 0.803 45 G HN 0.605 nan 8.290 nan 0.000 0.619 46 I N 1.952 122.523 120.570 0.003 0.000 2.588 46 I HA 0.416 4.586 4.170 0.000 0.000 0.283 46 I C 1.187 177.309 176.117 0.009 0.000 1.119 46 I CA 1.333 62.636 61.300 0.004 0.000 1.419 46 I CB 0.362 38.364 38.000 0.003 0.000 1.394 46 I HN 1.128 nan 8.210 nan 0.000 0.562 47 G N 5.196 114.002 108.800 0.009 0.000 2.632 47 G HA2 -0.285 3.675 3.960 0.000 0.000 0.224 47 G HA3 -0.285 3.675 3.960 0.000 0.000 0.224 47 G C -0.322 174.588 174.900 0.018 0.000 1.341 47 G CA -0.384 44.723 45.100 0.012 0.000 0.880 47 G HN 0.830 nan 8.290 nan 0.000 0.566 48 N N 0.574 119.285 118.700 0.019 0.000 2.441 48 N HA 0.314 5.054 4.740 0.000 0.000 0.251 48 N C 0.292 175.826 175.510 0.039 0.000 1.242 48 N CA 0.693 53.758 53.050 0.025 0.000 0.898 48 N CB 0.412 38.909 38.487 0.017 0.000 1.100 48 N HN 0.435 nan 8.380 nan 0.000 0.443 49 D N 2.224 122.660 120.400 0.059 0.000 2.643 49 D HA 0.209 4.850 4.640 0.000 0.000 0.244 49 D C 1.218 177.577 176.300 0.097 0.000 1.257 49 D CA 0.323 54.386 54.000 0.106 0.000 0.831 49 D CB -0.319 40.577 40.800 0.160 0.000 1.043 49 D HN 0.762 nan 8.370 nan 0.000 0.488 50 G N 3.140 111.958 108.800 0.030 0.000 2.634 50 G HA2 -0.458 3.502 3.960 0.000 0.000 0.309 50 G HA3 -0.458 3.502 3.960 0.000 0.000 0.309 50 G C 1.221 176.065 174.900 -0.093 0.000 1.265 50 G CA 0.907 45.990 45.100 -0.030 0.000 0.998 50 G HN 0.421 nan 8.290 nan 0.000 0.551 51 K N -0.093 120.164 120.400 -0.238 0.000 2.218 51 K HA 0.008 4.328 4.320 0.000 0.000 0.205 51 K C 2.164 178.555 176.600 -0.348 0.000 1.046 51 K CA 2.352 58.428 56.287 -0.350 0.000 0.933 51 K CB -0.327 31.854 32.500 -0.530 0.000 0.728 51 K HN 0.446 nan 8.250 nan 0.000 0.454 52 F N 1.378 121.316 119.950 -0.020 0.000 2.804 52 F HA 0.096 4.623 4.527 -0.000 0.000 0.303 52 F C 1.384 177.171 175.800 -0.020 0.000 1.154 52 F CA -0.103 57.881 58.000 -0.027 0.000 1.401 52 F CB 0.429 39.404 39.000 -0.042 0.000 1.106 52 F HN -0.001 nan 8.300 nan 0.000 0.568 53 S N -1.025 114.727 115.700 0.087 0.000 2.559 53 S HA 0.124 4.594 4.470 0.000 0.000 0.226 53 S C 0.672 175.288 174.600 0.028 0.000 1.000 53 S CA -0.327 57.907 58.200 0.057 0.000 0.948 53 S CB 0.139 63.362 63.200 0.040 0.000 0.870 53 S HN 0.137 nan 8.310 nan 0.000 0.497 54 K N 1.889 122.295 120.400 0.011 0.000 2.168 54 K HA 0.435 4.755 4.320 0.000 0.000 0.258 54 K C -0.166 176.442 176.600 0.013 0.000 1.010 54 K CA -0.323 55.964 56.287 -0.001 0.000 0.929 54 K CB 1.071 33.556 32.500 -0.025 0.000 0.998 54 K HN 0.107 nan 8.250 nan 0.000 0.479 55 V N -1.031 118.888 119.914 0.009 0.000 2.914 55 V HA 0.425 4.545 4.120 0.000 0.000 0.314 55 V C -2.470 173.629 176.094 0.008 0.000 1.084 55 V CA -2.437 59.871 62.300 0.012 0.000 0.963 55 V CB 0.809 32.639 31.823 0.011 0.000 1.025 55 V HN 0.634 nan 8.190 nan 0.000 0.432 56 P HA 0.162 nan 4.420 nan 0.000 0.257 56 P C 0.708 178.011 177.300 0.005 0.000 1.144 56 P CA 1.280 64.385 63.100 0.008 0.000 0.761 56 P CB -0.147 31.559 31.700 0.009 0.000 0.734 57 G N 2.367 111.169 108.800 0.003 0.000 2.527 57 G HA2 0.375 4.335 3.960 0.000 0.000 0.279 57 G HA3 0.375 4.335 3.960 0.000 0.000 0.279 57 G C 0.695 175.596 174.900 0.001 0.000 1.374 57 G CA -0.125 44.976 45.100 0.002 0.000 1.053 57 G HN 0.651 nan 8.290 nan 0.000 0.539 58 G N -1.827 106.973 108.800 0.001 0.000 2.714 58 G HA2 0.503 4.463 3.960 0.000 0.000 0.197 58 G HA3 0.503 4.463 3.960 0.000 0.000 0.197 58 G C -0.950 173.950 174.900 -0.001 0.000 1.449 58 G CA -0.352 44.748 45.100 0.000 0.000 1.065 58 G HN 0.478 nan 8.290 nan 0.000 0.575 59 D N -0.569 119.830 120.400 -0.002 0.000 2.819 59 D HA 0.390 5.030 4.640 0.000 0.000 0.232 59 D C -0.680 175.618 176.300 -0.003 0.000 1.160 59 D CA -0.559 53.439 54.000 -0.003 0.000 0.858 59 D CB 2.620 43.418 40.800 -0.004 0.000 1.610 59 D HN 0.106 nan 8.370 nan 0.000 0.481 60 K N 2.066 122.463 120.400 -0.004 0.000 2.237 60 K HA 0.261 4.581 4.320 0.000 0.000 0.270 60 K C -1.277 175.319 176.600 -0.006 0.000 1.015 60 K CA -1.279 55.005 56.287 -0.004 0.000 0.949 60 K CB 0.681 33.178 32.500 -0.004 0.000 0.976 60 K HN 0.069 nan 8.250 nan 0.000 0.472 61 P HA -0.114 nan 4.420 nan 0.000 0.216 61 P C -0.462 176.834 177.300 -0.008 0.000 1.150 61 P CA 1.199 64.296 63.100 -0.004 0.000 0.843 61 P CB 0.274 31.973 31.700 -0.001 0.000 0.787 62 T N 0.698 115.246 114.554 -0.010 0.000 2.912 62 T HA 0.341 4.691 4.350 0.000 0.000 0.299 62 T C -0.289 174.396 174.700 -0.026 0.000 1.052 62 T CA -0.806 61.284 62.100 -0.018 0.000 0.996 62 T CB 2.335 71.197 68.868 -0.011 0.000 1.070 62 T HN -0.139 nan 8.240 nan 0.000 0.465 63 K N 2.023 122.397 120.400 -0.043 0.000 2.095 63 K HA 0.527 4.847 4.320 0.000 0.000 0.252 63 K C -0.022 176.524 176.600 -0.090 0.000 0.977 63 K CA -0.819 55.436 56.287 -0.055 0.000 0.900 63 K CB 1.777 34.243 32.500 -0.057 0.000 1.060 63 K HN 0.449 nan 8.250 nan 0.000 0.449 64 K N 0.803 121.147 120.400 -0.093 0.000 2.107 64 K HA 0.188 4.508 4.320 0.000 0.000 0.251 64 K C -0.134 176.321 176.600 -0.242 0.000 1.012 64 K CA -0.306 55.892 56.287 -0.148 0.000 0.920 64 K CB 0.590 33.044 32.500 -0.076 0.000 1.033 64 K HN 0.426 nan 8.250 nan 0.000 0.478 65 T N 1.382 115.669 114.554 -0.445 0.000 2.916 65 T HA -0.013 4.337 4.350 0.000 0.000 0.303 65 T C -0.273 174.264 174.700 -0.272 0.000 1.025 65 T CA 0.167 61.942 62.100 -0.541 0.000 1.142 65 T CB 0.260 68.422 68.868 -1.176 0.000 0.947 65 T HN 0.436 nan 8.240 nan 0.000 0.544 66 D N 3.431 123.721 120.400 -0.184 0.000 2.408 66 D HA 0.435 5.075 4.640 0.000 0.000 0.261 66 D C -0.734 175.528 176.300 -0.064 0.000 1.190 66 D CA -0.409 53.541 54.000 -0.083 0.000 0.910 66 D CB -0.069 40.695 40.800 -0.060 0.000 1.097 66 D HN 0.373 nan 8.370 nan 0.000 0.522 67 L N 1.325 122.518 121.223 -0.051 0.000 2.309 67 L HA 0.623 4.963 4.340 0.000 0.000 0.261 67 L C 0.177 176.974 176.870 -0.122 0.000 1.021 67 L CA -1.118 53.653 54.840 -0.116 0.000 0.823 67 L CB 2.160 44.066 42.059 -0.255 0.000 1.366 67 L HN -0.090 nan 8.230 nan 0.000 0.423 68 K N 0.631 120.901 120.400 -0.218 0.000 2.270 68 K HA 0.551 4.871 4.320 0.000 0.000 0.255 68 K C -1.851 174.574 176.600 -0.292 0.000 0.936 68 K CA -0.666 55.543 56.287 -0.131 0.000 0.809 68 K CB 2.032 34.493 32.500 -0.065 0.000 1.131 68 K HN 0.304 nan 8.250 nan 0.000 0.427 69 Y N 1.585 121.810 120.300 -0.125 0.000 2.345 69 Y HA 0.329 4.879 4.550 0.000 0.000 0.331 69 Y C 0.116 176.082 175.900 0.110 0.000 0.959 69 Y CA -0.765 57.289 58.100 -0.075 0.000 1.204 69 Y CB 1.271 39.536 38.460 -0.325 0.000 1.135 69 Y HN 0.206 nan 8.280 nan 0.000 0.477 70 R N 2.029 122.647 120.500 0.196 0.000 2.255 70 R HA 0.351 4.691 4.340 0.000 0.000 0.326 70 R C -0.705 175.551 176.300 -0.073 0.000 0.986 70 R CA -0.659 55.507 56.100 0.111 0.000 0.847 70 R CB 1.276 31.581 30.300 0.008 0.000 1.111 70 R HN 0.807 nan 8.270 nan 0.000 0.452 71 C N 3.275 122.433 119.300 -0.237 0.000 2.648 71 C HA 0.139 4.599 4.460 0.000 0.000 0.415 71 C C 1.937 176.742 174.990 -0.308 0.000 1.366 71 C CA -0.180 58.456 59.018 -0.636 0.000 1.756 71 C CB -0.513 26.997 27.740 -0.384 0.000 2.549 71 C HN 1.008 nan 8.230 nan 0.000 0.597 72 G N 3.239 111.862 108.800 -0.295 0.000 2.679 72 G HA2 -0.075 3.885 3.960 0.000 0.000 0.212 72 G HA3 -0.075 3.885 3.960 0.000 0.000 0.212 72 G C 1.326 176.159 174.900 -0.111 0.000 1.137 72 G CA 0.882 45.892 45.100 -0.151 0.000 0.787 72 G HN 0.921 nan 8.290 nan 0.000 0.534 73 E N -0.856 119.269 120.200 -0.125 0.000 2.256 73 E HA -0.028 4.322 4.350 0.000 0.000 0.198 73 E C 2.213 178.772 176.600 -0.069 0.000 0.908 73 E CA 0.721 57.073 56.400 -0.080 0.000 0.915 73 E CB 0.072 29.732 29.700 -0.067 0.000 0.890 73 E HN 0.375 nan 8.360 nan 0.000 0.484 74 C N -1.202 118.051 119.300 -0.078 0.000 2.799 74 C HA 0.614 5.074 4.460 0.000 0.000 0.267 74 C C 1.817 176.770 174.990 -0.062 0.000 1.257 74 C CA 0.311 59.294 59.018 -0.059 0.000 1.702 74 C CB -0.291 27.422 27.740 -0.046 0.000 1.934 74 C HN 0.585 nan 8.230 nan 0.000 0.594 75 G N 1.232 109.990 108.800 -0.070 0.000 2.245 75 G HA2 -0.263 3.697 3.960 0.000 0.000 0.264 75 G HA3 -0.263 3.697 3.960 0.000 0.000 0.264 75 G C 0.042 174.917 174.900 -0.042 0.000 0.985 75 G CA 0.598 45.663 45.100 -0.058 0.000 0.625 75 G HN 0.723 nan 8.290 nan 0.000 0.536 76 K N 1.016 121.391 120.400 -0.043 0.000 2.298 76 K HA 0.642 4.962 4.320 0.000 0.000 0.280 76 K C 0.578 177.255 176.600 0.129 0.000 1.032 76 K CA 0.216 56.477 56.287 -0.044 0.000 0.958 76 K CB 1.423 33.761 32.500 -0.270 0.000 0.978 76 K HN 0.465 nan 8.250 nan 0.000 0.472 77 A N 2.716 125.626 122.820 0.151 0.000 2.269 77 A HA 0.495 4.815 4.320 0.000 0.000 0.327 77 A C -0.666 177.173 177.584 0.425 0.000 1.112 77 A CA -0.548 51.645 52.037 0.260 0.000 0.865 77 A CB 0.603 19.681 19.000 0.131 0.000 1.227 77 A HN 0.960 nan 8.150 nan 0.000 0.498 78 H N -1.028 118.208 119.070 0.278 0.000 3.016 78 H HA 0.676 5.232 4.556 0.000 0.000 0.362 78 H C -1.983 173.488 175.328 0.239 0.000 1.233 78 H CA -0.955 55.227 56.048 0.223 0.000 1.124 78 H CB 0.541 30.354 29.762 0.085 0.000 1.850 78 H HN 0.513 nan 8.280 nan 0.000 0.549 79 L N 1.300 122.604 121.223 0.135 0.000 2.334 79 L HA 0.673 5.013 4.340 0.000 0.000 0.270 79 L C 0.334 177.272 176.870 0.113 0.000 1.018 79 L CA -0.926 53.985 54.840 0.118 0.000 0.811 79 L CB 1.617 43.750 42.059 0.123 0.000 1.271 79 L HN 0.522 nan 8.230 nan 0.000 0.443 80 R N -0.059 120.532 120.500 0.152 0.000 2.836 80 R HA 0.359 4.699 4.340 0.000 0.000 0.269 80 R C -1.127 175.272 176.300 0.166 0.000 1.010 80 R CA -1.030 55.142 56.100 0.119 0.000 0.930 80 R CB 2.072 32.374 30.300 0.003 0.000 1.218 80 R HN 0.535 nan 8.270 nan 0.000 0.473 81 E N 0.312 120.601 120.200 0.148 0.000 2.413 81 E HA 0.080 4.430 4.350 0.000 0.000 0.263 81 E C 0.036 176.777 176.600 0.235 0.000 1.015 81 E CA 0.166 56.658 56.400 0.154 0.000 0.916 81 E CB 0.847 30.628 29.700 0.135 0.000 0.947 81 E HN 0.617 nan 8.360 nan 0.000 0.440 82 G N 2.341 111.238 108.800 0.163 0.000 2.511 82 G HA2 0.455 4.415 3.960 0.000 0.000 0.316 82 G HA3 0.455 4.415 3.960 0.000 0.000 0.316 82 G C -1.431 173.599 174.900 0.218 0.000 1.210 82 G CA -0.721 44.439 45.100 0.101 0.000 0.969 82 G HN 0.630 nan 8.290 nan 0.000 0.492 83 W N -0.469 120.850 121.300 0.031 0.000 3.022 83 W HA 0.696 5.356 4.660 0.000 0.000 0.335 83 W C -0.164 176.359 176.519 0.006 0.000 1.133 83 W CA -1.619 55.736 57.345 0.015 0.000 1.219 83 W CB 1.084 30.550 29.460 0.010 0.000 1.409 83 W HN 0.452 nan 8.180 nan 0.000 0.507 84 R N 2.402 122.955 120.500 0.089 0.000 2.537 84 R HA 0.394 4.734 4.340 0.000 0.000 0.281 84 R C -0.357 175.947 176.300 0.006 0.000 0.988 84 R CA 0.770 56.872 56.100 0.004 0.000 1.077 84 R CB 0.311 30.640 30.300 0.047 0.000 0.932 84 R HN 0.659 nan 8.270 nan 0.000 0.409 85 A N 1.858 124.623 122.820 -0.091 0.000 2.456 85 A HA 0.417 4.737 4.320 0.000 0.000 0.288 85 A C 0.759 178.304 177.584 -0.065 0.000 1.042 85 A CA -0.396 51.603 52.037 -0.063 0.000 0.738 85 A CB 1.621 20.521 19.000 -0.167 0.000 1.266 85 A HN 0.775 nan 8.150 nan 0.000 0.407 86 G N 0.944 109.729 108.800 -0.025 0.000 2.440 86 G HA2 0.056 4.016 3.960 0.000 0.000 0.218 86 G HA3 0.056 4.016 3.960 0.000 0.000 0.218 86 G C 0.827 175.702 174.900 -0.041 0.000 1.154 86 G CA 1.228 46.312 45.100 -0.027 0.000 0.767 86 G HN 0.812 nan 8.290 nan 0.000 0.552 87 R N -1.508 118.965 120.500 -0.045 0.000 2.740 87 R HA 0.607 4.947 4.340 0.000 0.000 0.273 87 R C -2.312 173.936 176.300 -0.087 0.000 0.998 87 R CA -0.847 55.219 56.100 -0.057 0.000 0.900 87 R CB 1.680 31.959 30.300 -0.035 0.000 1.223 87 R HN 0.108 nan 8.270 nan 0.000 0.466 88 L N 2.280 123.427 121.223 -0.127 0.000 2.491 88 L HA 0.436 4.776 4.340 0.000 0.000 0.267 88 L C -1.480 175.218 176.870 -0.286 0.000 0.971 88 L CA -0.035 54.670 54.840 -0.225 0.000 0.857 88 L CB 1.908 43.778 42.059 -0.316 0.000 1.226 88 L HN 0.636 nan 8.230 nan 0.000 0.408 89 E N 4.334 124.380 120.200 -0.257 0.000 2.187 89 E HA 0.463 4.813 4.350 0.000 0.000 0.268 89 E C -1.344 175.114 176.600 -0.237 0.000 0.896 89 E CA -0.616 55.684 56.400 -0.167 0.000 0.766 89 E CB 1.750 31.429 29.700 -0.035 0.000 1.142 89 E HN 0.324 nan 8.360 nan 0.000 0.408 90 F N 1.305 121.273 119.950 0.031 0.000 2.384 90 F HA 0.183 4.710 4.527 -0.000 0.000 0.338 90 F C 0.854 176.680 175.800 0.044 0.000 1.103 90 F CA -0.610 57.417 58.000 0.046 0.000 1.157 90 F CB 0.784 39.809 39.000 0.040 0.000 1.167 90 F HN 0.191 nan 8.300 nan 0.000 0.529 91 Q N 3.291 123.223 119.800 0.221 0.000 2.406 91 Q HA 0.342 4.682 4.340 0.000 0.000 0.242 91 Q C -0.600 175.487 176.000 0.145 0.000 1.036 91 Q CA -0.309 55.580 55.803 0.143 0.000 0.904 91 Q CB 0.823 29.622 28.738 0.101 0.000 1.244 91 Q HN 0.721 nan 8.270 nan 0.000 0.478 92 E N 0.000 120.271 120.200 0.118 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.451 56.400 0.085 0.000 0.976 92 E CB 0.000 29.746 29.700 0.076 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440