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 3cme_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 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 Q N 1.281 121.066 119.800 -0.024 0.000 2.166 2 Q HA 0.848 5.188 4.340 0.000 0.000 0.226 2 Q C -0.931 175.039 176.000 -0.051 0.000 0.989 2 Q CA -0.495 55.280 55.803 -0.046 0.000 0.966 2 Q CB 2.019 30.749 28.738 -0.014 0.000 1.173 2 Q HN 0.857 nan 8.270 nan 0.000 0.509 3 M N 0.719 120.289 119.600 -0.049 0.000 2.635 3 M HA 0.208 4.688 4.480 0.000 0.000 0.283 3 M C -2.881 173.493 176.300 0.123 0.000 1.014 3 M CA -1.164 54.138 55.300 0.004 0.000 0.850 3 M CB 2.367 34.945 32.600 -0.036 0.000 1.798 3 M HN 0.235 nan 8.290 nan 0.000 0.552 4 P HA 0.140 nan 4.420 nan 0.000 0.271 4 P C -0.669 176.914 177.300 0.471 0.000 1.216 4 P CA 0.022 63.303 63.100 0.301 0.000 0.776 4 P CB 1.075 32.947 31.700 0.288 0.000 0.881 5 R N 3.570 124.284 120.500 0.356 0.000 2.090 5 R HA -0.012 4.328 4.340 0.000 0.000 0.228 5 R C 0.631 177.039 176.300 0.180 0.000 1.110 5 R CA 1.510 57.758 56.100 0.248 0.000 0.973 5 R CB 0.105 30.469 30.300 0.107 0.000 0.869 5 R HN 0.504 nan 8.270 nan 0.000 0.440 6 R N -1.134 119.495 120.500 0.214 0.000 2.771 6 R HA 0.467 4.807 4.340 0.000 0.000 0.274 6 R C -1.228 175.245 176.300 0.288 0.000 0.987 6 R CA -0.685 55.490 56.100 0.125 0.000 0.908 6 R CB 1.974 32.309 30.300 0.058 0.000 1.213 6 R HN 0.101 nan 8.270 nan 0.000 0.468 7 F N -2.263 117.783 119.950 0.160 0.000 2.842 7 F HA 0.386 4.913 4.527 -0.000 0.000 0.319 7 F C -1.740 174.170 175.800 0.184 0.000 1.159 7 F CA -1.403 56.687 58.000 0.150 0.000 0.902 7 F CB 0.924 40.008 39.000 0.140 0.000 1.311 7 F HN 0.197 nan 8.300 nan 0.000 0.453 8 N N 1.196 120.167 118.700 0.450 0.000 2.514 8 N HA 0.546 5.286 4.740 0.000 0.000 0.277 8 N C -0.609 175.140 175.510 0.397 0.000 1.126 8 N CA 0.330 53.583 53.050 0.338 0.000 0.978 8 N CB 1.677 40.335 38.487 0.285 0.000 1.106 8 N HN 0.888 nan 8.380 nan 0.000 0.461 9 T N 0.504 115.151 114.554 0.154 0.000 2.733 9 T HA 0.131 4.481 4.350 0.000 0.000 0.312 9 T C -1.645 172.762 174.700 -0.487 0.000 1.590 9 T CA -0.659 61.355 62.100 -0.143 0.000 1.005 9 T CB 0.060 68.977 68.868 0.082 0.000 1.528 9 T HN 0.318 nan 8.240 nan 0.000 0.496 10 Y N 1.883 121.698 120.300 -0.809 0.000 2.465 10 Y HA 0.474 5.024 4.550 -0.000 0.000 0.331 10 Y C 0.392 176.102 175.900 -0.316 0.000 1.102 10 Y CA -0.205 57.596 58.100 -0.498 0.000 1.358 10 Y CB 0.285 38.603 38.460 -0.237 0.000 1.213 10 Y HN 0.752 nan 8.280 nan 0.000 0.525 11 C N 10.855 129.726 119.300 -0.715 0.000 2.239 11 C HA 0.414 4.874 4.460 0.000 0.000 0.323 11 C C -1.152 173.295 174.990 -0.905 0.000 1.205 11 C CA -2.414 56.272 59.018 -0.553 0.000 1.584 11 C CB 0.055 27.749 27.740 -0.078 0.000 2.201 11 C HN 0.840 nan 8.230 nan 0.000 0.475 12 P HA -0.147 nan 4.420 nan 0.000 0.229 12 P C 0.799 177.870 177.300 -0.381 0.000 1.150 12 P CA 1.536 64.357 63.100 -0.464 0.000 0.765 12 P CB -0.053 31.424 31.700 -0.372 0.000 0.783 13 H N -1.529 117.433 119.070 -0.179 0.000 2.451 13 H HA 0.133 4.689 4.556 -0.000 0.000 0.294 13 H C 1.905 177.175 175.328 -0.097 0.000 1.028 13 H CA 0.545 56.539 56.048 -0.091 0.000 1.349 13 H CB -0.682 29.049 29.762 -0.051 0.000 1.444 13 H HN 0.211 nan 8.280 nan 0.000 0.538 14 C N 0.572 119.842 119.300 -0.050 0.000 2.673 14 C HA 0.102 4.562 4.460 0.000 0.000 0.264 14 C C 1.143 176.076 174.990 -0.095 0.000 1.304 14 C CA -0.222 58.758 59.018 -0.062 0.000 1.727 14 C CB -0.771 26.923 27.740 -0.077 0.000 1.932 14 C HN 0.617 nan 8.230 nan 0.000 0.563 15 N N 2.156 120.732 118.700 -0.207 0.000 2.735 15 N HA -0.168 4.572 4.740 0.000 0.000 0.248 15 N C -0.382 175.108 175.510 -0.033 0.000 1.083 15 N CA 1.631 54.609 53.050 -0.119 0.000 0.703 15 N CB -0.887 37.637 38.487 0.062 0.000 1.005 15 N HN 0.893 nan 8.380 nan 0.000 0.550 16 E N -1.670 118.403 120.200 -0.211 0.000 2.380 16 E HA 0.274 4.624 4.350 0.000 0.000 0.281 16 E C -1.233 175.395 176.600 0.048 0.000 0.999 16 E CA -0.863 55.561 56.400 0.040 0.000 0.800 16 E CB 0.565 30.292 29.700 0.045 0.000 1.228 16 E HN 0.067 nan 8.360 nan 0.000 0.436 17 H N 1.001 120.100 119.070 0.048 0.000 2.897 17 H HA 0.299 4.855 4.556 0.000 0.000 0.347 17 H C -0.501 174.857 175.328 0.050 0.000 1.068 17 H CA 0.728 56.830 56.048 0.090 0.000 1.426 17 H CB 0.769 30.614 29.762 0.139 0.000 1.410 17 H HN 0.439 nan 8.280 nan 0.000 0.597 18 Q N 0.714 120.592 119.800 0.131 0.000 2.578 18 Q HA 0.149 4.489 4.340 0.000 0.000 0.284 18 Q C -0.976 175.007 176.000 -0.028 0.000 0.960 18 Q CA -0.848 54.958 55.803 0.006 0.000 0.809 18 Q CB 2.496 31.158 28.738 -0.126 0.000 1.462 18 Q HN 0.717 nan 8.270 nan 0.000 0.392 19 E N 1.031 121.195 120.200 -0.060 0.000 2.376 19 E HA 0.085 4.435 4.350 0.000 0.000 0.266 19 E C -1.062 175.403 176.600 -0.225 0.000 1.009 19 E CA 0.380 56.755 56.400 -0.042 0.000 0.902 19 E CB 0.492 30.183 29.700 -0.015 0.000 0.972 19 E HN 0.387 nan 8.360 nan 0.000 0.439 20 H N 1.798 120.756 119.070 -0.187 0.000 2.754 20 H HA 0.376 4.932 4.556 -0.000 0.000 0.352 20 H C -0.730 174.466 175.328 -0.219 0.000 1.213 20 H CA -0.803 55.128 56.048 -0.194 0.000 1.244 20 H CB 1.406 31.034 29.762 -0.224 0.000 1.843 20 H HN 0.427 nan 8.280 nan 0.000 0.587 21 E N 1.504 121.685 120.200 -0.033 0.000 2.244 21 E HA 0.317 4.667 4.350 0.000 0.000 0.260 21 E C -1.258 175.266 176.600 -0.127 0.000 0.884 21 E CA -0.582 55.769 56.400 -0.082 0.000 0.777 21 E CB 1.481 31.133 29.700 -0.080 0.000 1.197 21 E HN 0.318 nan 8.360 nan 0.000 0.416 22 V N 3.749 123.582 119.914 -0.136 0.000 2.732 22 V HA 0.330 4.450 4.120 0.000 0.000 0.297 22 V C 0.287 176.155 176.094 -0.376 0.000 1.060 22 V CA 0.042 62.216 62.300 -0.210 0.000 1.038 22 V CB 1.317 33.204 31.823 0.108 0.000 1.003 22 V HN 0.730 nan 8.190 nan 0.000 0.481 23 E N 2.563 122.548 120.200 -0.359 0.000 2.372 23 E HA 0.379 4.729 4.350 0.000 0.000 0.279 23 E C -1.353 175.126 176.600 -0.202 0.000 0.946 23 E CA -0.923 55.244 56.400 -0.388 0.000 0.769 23 E CB 1.886 31.426 29.700 -0.266 0.000 1.230 23 E HN 0.598 nan 8.360 nan 0.000 0.442 24 K N 2.072 122.395 120.400 -0.128 0.000 2.349 24 K HA 0.199 4.519 4.320 0.000 0.000 0.288 24 K C -0.488 176.083 176.600 -0.050 0.000 1.058 24 K CA -0.419 55.858 56.287 -0.015 0.000 0.953 24 K CB 1.143 33.678 32.500 0.059 0.000 0.997 24 K HN 0.264 nan 8.250 nan 0.000 0.477 25 V N 5.338 125.225 119.914 -0.045 0.000 2.441 25 V HA -0.083 4.037 4.120 0.000 0.000 0.279 25 V C 0.743 176.821 176.094 -0.026 0.000 0.990 25 V CA 0.423 62.701 62.300 -0.037 0.000 1.116 25 V CB -0.798 31.011 31.823 -0.024 0.000 0.977 25 V HN 0.645 nan 8.190 nan 0.000 0.470 26 R N 3.304 123.787 120.500 -0.028 0.000 2.543 26 R HA 0.286 4.626 4.340 0.000 0.000 0.277 26 R C 0.522 176.814 176.300 -0.013 0.000 1.074 26 R CA -0.303 55.784 56.100 -0.021 0.000 1.076 26 R CB 0.501 30.787 30.300 -0.024 0.000 0.993 26 R HN 0.689 nan 8.270 nan 0.000 0.459 27 S N 0.783 116.478 115.700 -0.009 0.000 2.549 27 S HA 0.138 4.608 4.470 0.000 0.000 0.283 27 S C 0.418 175.016 174.600 -0.003 0.000 1.320 27 S CA -0.512 57.686 58.200 -0.004 0.000 1.058 27 S CB 1.194 64.393 63.200 -0.002 0.000 0.882 27 S HN 0.715 nan 8.310 nan 0.000 0.498 28 G N 1.947 110.748 108.800 0.002 0.000 2.338 28 G HA2 0.423 4.383 3.960 0.000 0.000 0.298 28 G HA3 0.423 4.383 3.960 0.000 0.000 0.298 28 G C -0.210 174.692 174.900 0.004 0.000 1.140 28 G CA -0.710 44.391 45.100 0.003 0.000 0.860 28 G HN 0.643 nan 8.290 nan 0.000 0.470 29 R N 1.329 121.830 120.500 0.002 0.000 2.643 29 R HA 0.139 4.479 4.340 0.000 0.000 0.270 29 R C 0.501 176.804 176.300 0.005 0.000 1.061 29 R CA 0.117 56.218 56.100 0.002 0.000 1.107 29 R CB 0.454 30.753 30.300 -0.001 0.000 0.999 29 R HN 0.610 nan 8.270 nan 0.000 0.460 30 Q N -0.251 119.552 119.800 0.005 0.000 2.256 30 Q HA 0.122 4.462 4.340 0.000 0.000 0.232 30 Q C 0.714 176.716 176.000 0.003 0.000 0.965 30 Q CA -0.077 55.730 55.803 0.007 0.000 0.908 30 Q CB 1.679 30.422 28.738 0.007 0.000 1.209 30 Q HN 0.786 nan 8.270 nan 0.000 0.489 31 T N -3.313 111.244 114.554 0.005 0.000 3.022 31 T HA 0.213 4.563 4.350 0.000 0.000 0.250 31 T C 1.188 175.885 174.700 -0.004 0.000 1.060 31 T CA 0.276 62.377 62.100 0.002 0.000 1.013 31 T CB 0.209 69.081 68.868 0.007 0.000 0.982 31 T HN 0.923 nan 8.240 nan 0.000 0.508 32 G N 1.890 110.686 108.800 -0.007 0.000 2.203 32 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 32 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 32 G C 0.500 175.387 174.900 -0.023 0.000 1.012 32 G CA 0.717 45.804 45.100 -0.021 0.000 0.749 32 G HN 0.573 nan 8.290 nan 0.000 0.512 33 M N -1.494 118.103 119.600 -0.005 0.000 2.347 33 M HA 0.265 4.745 4.480 0.000 0.000 0.324 33 M C 0.797 177.112 176.300 0.025 0.000 1.028 33 M CA -0.206 55.095 55.300 0.001 0.000 0.988 33 M CB 0.609 33.214 32.600 0.008 0.000 1.528 33 M HN -0.007 nan 8.290 nan 0.000 0.550 34 K N 0.108 120.529 120.400 0.036 0.000 2.180 34 K HA -0.008 4.312 4.320 0.000 0.000 0.251 34 K C 0.336 177.002 176.600 0.110 0.000 1.014 34 K CA -0.106 56.235 56.287 0.090 0.000 0.913 34 K CB 0.380 32.939 32.500 0.098 0.000 1.008 34 K HN 0.161 nan 8.250 nan 0.000 0.490 35 W N 2.595 123.905 121.300 0.017 0.000 2.302 35 W HA -0.302 4.358 4.660 0.000 0.000 0.320 35 W C 1.527 178.065 176.519 0.031 0.000 1.241 35 W CA 1.675 59.033 57.345 0.021 0.000 1.264 35 W CB -0.407 29.069 29.460 0.027 0.000 1.154 35 W HN 0.626 nan 8.180 nan 0.000 0.483 36 I N 1.705 122.261 120.570 -0.022 0.000 2.087 36 I HA -0.395 3.775 4.170 0.000 0.000 0.240 36 I C 2.172 178.099 176.117 -0.318 0.000 1.054 36 I CA 2.584 63.731 61.300 -0.255 0.000 1.311 36 I CB -1.025 37.027 38.000 0.087 0.000 1.024 36 I HN 0.047 nan 8.210 nan 0.000 0.402 37 D N 0.371 120.667 120.400 -0.173 0.000 2.149 37 D HA -0.239 4.401 4.640 0.000 0.000 0.194 37 D C 2.254 178.390 176.300 -0.274 0.000 1.001 37 D CA 1.642 55.529 54.000 -0.187 0.000 0.849 37 D CB -0.337 40.402 40.800 -0.101 0.000 0.939 37 D HN 0.523 nan 8.370 nan 0.000 0.449 38 R N 0.558 120.885 120.500 -0.288 0.000 2.115 38 R HA -0.078 4.262 4.340 0.000 0.000 0.230 38 R C 2.332 178.398 176.300 -0.390 0.000 1.111 38 R CA 0.605 56.535 56.100 -0.283 0.000 0.976 38 R CB -0.369 29.803 30.300 -0.213 0.000 0.870 38 R HN 0.310 nan 8.270 nan 0.000 0.445 39 Q N 1.223 120.658 119.800 -0.608 0.000 2.172 39 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 39 Q C 2.193 177.868 176.000 -0.541 0.000 0.964 39 Q CA 1.019 56.480 55.803 -0.570 0.000 0.855 39 Q CB 0.127 28.348 28.738 -0.861 0.000 0.918 39 Q HN 0.245 nan 8.270 nan 0.000 0.444 40 R N 0.408 120.435 120.500 -0.789 0.000 2.061 40 R HA -0.148 4.192 4.340 0.000 0.000 0.230 40 R C 1.928 177.829 176.300 -0.666 0.000 1.140 40 R CA 1.816 57.128 56.100 -1.313 0.000 0.940 40 R CB -0.061 29.614 30.300 -1.041 0.000 0.839 40 R HN 0.322 nan 8.270 nan 0.000 0.429 41 E N -0.169 119.778 120.200 -0.423 0.000 2.130 41 E HA -0.252 4.098 4.350 0.000 0.000 0.196 41 E C 2.264 178.738 176.600 -0.210 0.000 0.998 41 E CA 1.292 57.536 56.400 -0.260 0.000 0.806 41 E CB -0.087 29.498 29.700 -0.191 0.000 0.738 41 E HN 0.320 nan 8.360 nan 0.000 0.459 42 R N 0.625 120.993 120.500 -0.220 0.000 2.064 42 R HA -0.029 4.311 4.340 0.000 0.000 0.228 42 R C 1.021 177.266 176.300 -0.093 0.000 1.144 42 R CA 1.128 57.147 56.100 -0.134 0.000 0.932 42 R CB -0.143 30.086 30.300 -0.118 0.000 0.833 42 R HN 0.141 nan 8.270 nan 0.000 0.429 43 N N 0.679 119.328 118.700 -0.084 0.000 2.466 43 N HA 0.041 4.781 4.740 0.000 0.000 0.251 43 N C -0.803 174.725 175.510 0.030 0.000 1.164 43 N CA 0.258 53.318 53.050 0.018 0.000 0.888 43 N CB 1.150 39.718 38.487 0.133 0.000 1.177 43 N HN -0.048 nan 8.380 nan 0.000 0.498 44 S N -0.267 115.401 115.700 -0.053 0.000 2.143 44 S HA 0.364 4.834 4.470 0.000 0.000 0.188 44 S C 1.221 175.807 174.600 -0.024 0.000 1.431 44 S CA -0.876 57.304 58.200 -0.033 0.000 1.253 44 S CB 0.868 63.996 63.200 -0.120 0.000 1.137 44 S HN 0.471 nan 8.310 nan 0.000 0.457 45 G N 1.726 110.525 108.800 -0.002 0.000 2.948 45 G HA2 0.384 4.344 3.960 0.000 0.000 0.174 45 G HA3 0.384 4.344 3.960 0.000 0.000 0.174 45 G C 0.154 175.054 174.900 -0.000 0.000 1.839 45 G CA 0.064 45.161 45.100 -0.004 0.000 0.908 45 G HN 0.502 nan 8.290 nan 0.000 0.419 46 I N 0.126 120.699 120.570 0.006 0.000 2.562 46 I HA 0.541 4.711 4.170 0.000 0.000 0.301 46 I C 0.996 177.120 176.117 0.011 0.000 1.003 46 I CA 0.233 61.537 61.300 0.006 0.000 1.127 46 I CB 1.650 39.652 38.000 0.004 0.000 1.304 46 I HN 0.883 nan 8.210 nan 0.000 0.446 47 G N 4.673 113.479 108.800 0.010 0.000 2.562 47 G HA2 -0.316 3.644 3.960 0.000 0.000 0.250 47 G HA3 -0.316 3.644 3.960 0.000 0.000 0.250 47 G C -0.207 174.704 174.900 0.020 0.000 1.269 47 G CA -0.172 44.935 45.100 0.013 0.000 0.919 47 G HN 0.766 nan 8.290 nan 0.000 0.574 48 N N 1.186 119.898 118.700 0.020 0.000 2.454 48 N HA 0.308 5.048 4.740 0.000 0.000 0.254 48 N C 0.322 175.857 175.510 0.042 0.000 1.228 48 N CA 0.743 53.809 53.050 0.026 0.000 0.900 48 N CB 0.403 38.900 38.487 0.018 0.000 1.089 48 N HN 0.423 nan 8.380 nan 0.000 0.449 49 D N 2.302 122.740 120.400 0.063 0.000 2.593 49 D HA 0.209 4.849 4.640 0.000 0.000 0.241 49 D C 1.213 177.566 176.300 0.089 0.000 1.257 49 D CA 0.297 54.366 54.000 0.115 0.000 0.828 49 D CB -0.224 40.688 40.800 0.187 0.000 1.049 49 D HN 0.745 nan 8.370 nan 0.000 0.490 50 G N 3.250 112.062 108.800 0.020 0.000 2.596 50 G HA2 -0.462 3.498 3.960 0.000 0.000 0.295 50 G HA3 -0.462 3.498 3.960 0.000 0.000 0.295 50 G C 1.254 176.092 174.900 -0.104 0.000 1.240 50 G CA 0.827 45.900 45.100 -0.044 0.000 0.985 50 G HN 0.374 nan 8.290 nan 0.000 0.555 51 K N -0.224 120.027 120.400 -0.247 0.000 2.077 51 K HA -0.146 4.174 4.320 0.000 0.000 0.213 51 K C 2.169 178.596 176.600 -0.289 0.000 1.051 51 K CA 2.608 58.690 56.287 -0.342 0.000 0.929 51 K CB -0.557 31.608 32.500 -0.558 0.000 0.715 51 K HN 0.493 nan 8.250 nan 0.000 0.451 52 F N 1.561 121.500 119.950 -0.017 0.000 2.772 52 F HA 0.027 4.554 4.527 -0.000 0.000 0.301 52 F C 1.414 177.203 175.800 -0.019 0.000 1.250 52 F CA -0.035 57.950 58.000 -0.024 0.000 1.441 52 F CB 0.225 39.202 39.000 -0.038 0.000 1.112 52 F HN 0.077 nan 8.300 nan 0.000 0.563 53 S N -1.452 114.298 115.700 0.083 0.000 2.589 53 S HA 0.096 4.566 4.470 0.000 0.000 0.235 53 S C 0.570 175.185 174.600 0.026 0.000 1.051 53 S CA -0.444 57.789 58.200 0.056 0.000 0.978 53 S CB 0.334 63.557 63.200 0.039 0.000 0.929 53 S HN 0.140 nan 8.310 nan 0.000 0.523 54 K N 2.593 122.997 120.400 0.006 0.000 2.382 54 K HA 0.306 4.626 4.320 0.000 0.000 0.275 54 K C -0.229 176.377 176.600 0.010 0.000 1.009 54 K CA -0.123 56.163 56.287 -0.002 0.000 0.970 54 K CB 0.712 33.200 32.500 -0.020 0.000 0.934 54 K HN 0.144 nan 8.250 nan 0.000 0.479 55 V N 0.063 119.982 119.914 0.009 0.000 2.495 55 V HA 0.408 4.528 4.120 0.000 0.000 0.298 55 V C -2.280 173.819 176.094 0.008 0.000 1.031 55 V CA -2.250 60.057 62.300 0.012 0.000 0.871 55 V CB 0.621 32.451 31.823 0.012 0.000 0.988 55 V HN 0.720 nan 8.190 nan 0.000 0.432 56 P HA -0.011 nan 4.420 nan 0.000 0.268 56 P C 0.416 177.719 177.300 0.004 0.000 1.117 56 P CA 1.619 64.723 63.100 0.007 0.000 0.747 56 P CB -0.087 31.617 31.700 0.007 0.000 0.700 57 G N 1.169 109.971 108.800 0.003 0.000 2.642 57 G HA2 0.621 4.581 3.960 0.000 0.000 0.291 57 G HA3 0.621 4.581 3.960 0.000 0.000 0.291 57 G C 0.394 175.295 174.900 0.002 0.000 1.345 57 G CA -0.286 44.815 45.100 0.002 0.000 1.043 57 G HN 0.741 nan 8.290 nan 0.000 0.528 58 G N -1.535 107.266 108.800 0.001 0.000 2.583 58 G HA2 0.437 4.397 3.960 0.000 0.000 0.275 58 G HA3 0.437 4.397 3.960 0.000 0.000 0.275 58 G C -0.888 174.012 174.900 -0.000 0.000 1.342 58 G CA -0.232 44.868 45.100 0.000 0.000 1.030 58 G HN 0.416 nan 8.290 nan 0.000 0.520 59 D N -0.368 120.031 120.400 -0.001 0.000 2.602 59 D HA 0.240 4.880 4.640 0.000 0.000 0.245 59 D C -0.327 175.970 176.300 -0.004 0.000 1.325 59 D CA -0.647 53.351 54.000 -0.003 0.000 0.952 59 D CB 2.078 42.875 40.800 -0.004 0.000 1.317 59 D HN 0.103 nan 8.370 nan 0.000 0.577 60 K N 2.928 123.326 120.400 -0.004 0.000 2.591 60 K HA -0.020 4.300 4.320 0.000 0.000 0.280 60 K C -1.059 175.537 176.600 -0.006 0.000 0.964 60 K CA -0.597 55.688 56.287 -0.003 0.000 1.014 60 K CB 0.446 32.944 32.500 -0.003 0.000 0.877 60 K HN 0.156 nan 8.250 nan 0.000 0.502 61 P HA -0.126 nan 4.420 nan 0.000 0.216 61 P C -0.404 176.890 177.300 -0.010 0.000 1.150 61 P CA 1.348 64.445 63.100 -0.006 0.000 0.843 61 P CB 0.283 31.982 31.700 -0.002 0.000 0.787 62 T N 0.995 115.542 114.554 -0.012 0.000 2.886 62 T HA 0.324 4.674 4.350 0.000 0.000 0.292 62 T C -0.279 174.404 174.700 -0.028 0.000 1.012 62 T CA -0.810 61.278 62.100 -0.021 0.000 0.982 62 T CB 2.127 70.985 68.868 -0.016 0.000 1.018 62 T HN -0.137 nan 8.240 nan 0.000 0.451 63 K N 2.190 122.563 120.400 -0.045 0.000 2.087 63 K HA 0.482 4.802 4.320 0.000 0.000 0.255 63 K C 0.113 176.660 176.600 -0.088 0.000 0.988 63 K CA -0.752 55.502 56.287 -0.054 0.000 0.915 63 K CB 1.484 33.950 32.500 -0.056 0.000 1.043 63 K HN 0.466 nan 8.250 nan 0.000 0.457 64 K N 0.819 121.170 120.400 -0.082 0.000 2.202 64 K HA 0.132 4.452 4.320 0.000 0.000 0.264 64 K C 0.008 176.475 176.600 -0.222 0.000 1.010 64 K CA -0.125 56.088 56.287 -0.123 0.000 0.940 64 K CB 0.469 32.943 32.500 -0.044 0.000 0.983 64 K HN 0.389 nan 8.250 nan 0.000 0.475 65 T N 1.803 116.096 114.554 -0.434 0.000 2.928 65 T HA -0.054 4.296 4.350 0.000 0.000 0.305 65 T C -0.245 174.296 174.700 -0.265 0.000 1.035 65 T CA 0.416 62.185 62.100 -0.551 0.000 1.145 65 T CB 0.119 68.220 68.868 -1.278 0.000 0.963 65 T HN 0.400 nan 8.240 nan 0.000 0.545 66 D N 4.022 124.314 120.400 -0.180 0.000 2.454 66 D HA 0.460 5.100 4.640 0.000 0.000 0.247 66 D C -0.657 175.603 176.300 -0.065 0.000 1.129 66 D CA -0.332 53.621 54.000 -0.078 0.000 0.877 66 D CB 0.271 41.037 40.800 -0.056 0.000 1.082 66 D HN 0.375 nan 8.370 nan 0.000 0.537 67 L N 1.641 122.835 121.223 -0.048 0.000 2.303 67 L HA 0.583 4.923 4.340 0.000 0.000 0.256 67 L C 0.047 176.815 176.870 -0.169 0.000 1.034 67 L CA -1.043 53.717 54.840 -0.132 0.000 0.832 67 L CB 2.267 44.174 42.059 -0.252 0.000 1.403 67 L HN -0.044 nan 8.230 nan 0.000 0.419 68 K N 0.724 120.950 120.400 -0.290 0.000 2.463 68 K HA 0.464 4.784 4.320 0.000 0.000 0.255 68 K C -1.863 174.510 176.600 -0.380 0.000 0.942 68 K CA -0.559 55.603 56.287 -0.209 0.000 0.814 68 K CB 1.770 34.203 32.500 -0.110 0.000 1.122 68 K HN 0.297 nan 8.250 nan 0.000 0.425 69 Y N 2.298 122.481 120.300 -0.194 0.000 2.434 69 Y HA 0.278 4.828 4.550 0.000 0.000 0.341 69 Y C 0.359 176.245 175.900 -0.023 0.000 0.965 69 Y CA -0.662 57.287 58.100 -0.251 0.000 1.205 69 Y CB 0.839 38.861 38.460 -0.730 0.000 1.121 69 Y HN 0.175 nan 8.280 nan 0.000 0.507 70 R N 2.167 122.752 120.500 0.143 0.000 2.229 70 R HA 0.296 4.636 4.340 0.000 0.000 0.328 70 R C -0.630 175.763 176.300 0.156 0.000 1.009 70 R CA -0.625 55.570 56.100 0.158 0.000 0.864 70 R CB 1.229 31.544 30.300 0.026 0.000 1.085 70 R HN 0.737 nan 8.270 nan 0.000 0.453 71 C N 3.035 122.402 119.300 0.113 0.000 2.648 71 C HA 0.126 4.586 4.460 0.000 0.000 0.415 71 C C 1.998 176.847 174.990 -0.234 0.000 1.366 71 C CA -0.170 58.673 59.018 -0.292 0.000 1.756 71 C CB -0.414 27.238 27.740 -0.147 0.000 2.549 71 C HN 1.001 nan 8.230 nan 0.000 0.597 72 G N 3.445 112.049 108.800 -0.328 0.000 2.708 72 G HA2 -0.033 3.927 3.960 0.000 0.000 0.210 72 G HA3 -0.033 3.927 3.960 0.000 0.000 0.210 72 G C 0.990 175.815 174.900 -0.124 0.000 1.141 72 G CA 1.043 46.038 45.100 -0.175 0.000 0.788 72 G HN 0.925 nan 8.290 nan 0.000 0.531 73 E N -1.251 118.871 120.200 -0.130 0.000 3.161 73 E HA -0.054 4.296 4.350 0.000 0.000 0.197 73 E C 2.468 179.031 176.600 -0.062 0.000 1.204 73 E CA 0.319 56.670 56.400 -0.083 0.000 1.180 73 E CB -0.533 29.120 29.700 -0.078 0.000 2.346 73 E HN 0.197 nan 8.360 nan 0.000 0.537 74 C N 0.931 120.197 119.300 -0.056 0.000 2.409 74 C HA 0.278 4.738 4.460 0.000 0.000 0.288 74 C C 1.812 176.779 174.990 -0.039 0.000 1.395 74 C CA 0.448 59.441 59.018 -0.041 0.000 1.792 74 C CB -1.553 26.169 27.740 -0.030 0.000 1.847 74 C HN 0.775 nan 8.230 nan 0.000 0.534 75 G N 0.458 109.233 108.800 -0.041 0.000 2.160 75 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 75 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 75 G C -0.055 174.845 174.900 -0.001 0.000 1.008 75 G CA 0.527 45.610 45.100 -0.029 0.000 0.724 75 G HN 0.775 nan 8.290 nan 0.000 0.514 76 K N -0.290 120.129 120.400 0.032 0.000 2.106 76 K HA 0.848 5.168 4.320 0.000 0.000 0.246 76 K C 0.414 177.143 176.600 0.215 0.000 0.987 76 K CA -0.011 56.317 56.287 0.068 0.000 0.904 76 K CB 1.745 34.213 32.500 -0.053 0.000 1.071 76 K HN 0.602 nan 8.250 nan 0.000 0.453 77 A N 0.405 123.362 122.820 0.228 0.000 0.000 77 A HA 0.919 5.239 4.320 0.000 0.000 0.000 77 A C -1.125 176.653 177.584 0.323 0.000 0.000 77 A CA -0.332 51.872 52.037 0.278 0.000 0.000 77 A CB 1.243 20.322 19.000 0.131 0.000 0.000 77 A HN 1.048 nan 8.150 nan 0.000 0.000 78 H N -1.252 nan 119.070 nan 0.000 0.000 78 H HA 0.598 5.154 4.556 0.000 0.000 0.000 78 H C -2.065 173.398 175.328 0.226 0.000 0.000 78 H CA -0.473 55.674 56.048 0.166 0.000 0.000 78 H CB -0.107 29.662 29.762 0.010 0.000 0.000 78 H HN 0.608 nan 8.280 nan 0.000 0.000 79 L N 1.152 122.471 121.223 0.159 0.000 2.352 79 L HA 0.701 5.041 4.340 0.000 0.000 0.269 79 L C 0.351 177.300 176.870 0.130 0.000 1.034 79 L CA -0.691 54.242 54.840 0.156 0.000 0.806 79 L CB 1.732 43.870 42.059 0.131 0.000 1.244 79 L HN 0.596 nan 8.230 nan 0.000 0.447 80 R N -0.144 120.460 120.500 0.174 0.000 2.987 80 R HA 0.443 4.783 4.340 0.000 0.000 0.248 80 R C -0.983 175.415 176.300 0.164 0.000 1.264 80 R CA -1.019 55.143 56.100 0.105 0.000 1.026 80 R CB 1.462 31.740 30.300 -0.037 0.000 1.286 80 R HN 0.528 nan 8.270 nan 0.000 0.483 81 E N -0.227 120.062 120.200 0.149 0.000 2.392 81 E HA 0.239 4.589 4.350 0.000 0.000 0.256 81 E C -0.154 176.604 176.600 0.263 0.000 1.145 81 E CA -0.228 56.270 56.400 0.163 0.000 0.929 81 E CB 0.917 30.697 29.700 0.134 0.000 0.998 81 E HN 0.590 nan 8.360 nan 0.000 0.442 82 G N 0.664 109.594 108.800 0.218 0.000 2.537 82 G HA2 0.516 4.476 3.960 0.000 0.000 0.323 82 G HA3 0.516 4.476 3.960 0.000 0.000 0.323 82 G C -1.693 173.392 174.900 0.307 0.000 1.207 82 G CA -0.850 44.373 45.100 0.205 0.000 0.976 82 G HN 0.599 nan 8.290 nan 0.000 0.487 83 W N 0.153 121.475 121.300 0.037 0.000 2.839 83 W HA 0.662 5.322 4.660 -0.000 0.000 0.334 83 W C -0.018 176.508 176.519 0.011 0.000 1.064 83 W CA -1.608 55.749 57.345 0.020 0.000 1.236 83 W CB 1.078 30.547 29.460 0.015 0.000 1.405 83 W HN 0.397 nan 8.180 nan 0.000 0.478 84 R N 2.850 123.405 120.500 0.093 0.000 2.501 84 R HA 0.267 4.607 4.340 0.000 0.000 0.319 84 R C -0.240 176.054 176.300 -0.009 0.000 0.913 84 R CA 0.862 56.965 56.100 0.005 0.000 1.104 84 R CB -0.017 30.310 30.300 0.046 0.000 0.901 84 R HN 0.639 nan 8.270 nan 0.000 0.407 85 A N 2.167 124.911 122.820 -0.127 0.000 2.408 85 A HA 0.464 4.784 4.320 0.000 0.000 0.295 85 A C 0.894 178.424 177.584 -0.090 0.000 1.040 85 A CA -0.392 51.581 52.037 -0.106 0.000 0.707 85 A CB 1.784 20.627 19.000 -0.261 0.000 1.235 85 A HN 0.735 nan 8.150 nan 0.000 0.418 86 G N 0.770 109.546 108.800 -0.041 0.000 2.422 86 G HA2 0.103 4.063 3.960 0.000 0.000 0.218 86 G HA3 0.103 4.063 3.960 0.000 0.000 0.218 86 G C 0.797 175.666 174.900 -0.052 0.000 1.146 86 G CA 1.015 46.093 45.100 -0.037 0.000 0.769 86 G HN 0.789 nan 8.290 nan 0.000 0.547 87 R N -1.323 119.142 120.500 -0.059 0.000 2.604 87 R HA 0.506 4.846 4.340 0.000 0.000 0.270 87 R C -2.363 173.876 176.300 -0.101 0.000 1.052 87 R CA -0.801 55.257 56.100 -0.070 0.000 0.902 87 R CB 1.652 31.926 30.300 -0.044 0.000 1.233 87 R HN 0.107 nan 8.270 nan 0.000 0.455 88 L N 2.979 124.117 121.223 -0.142 0.000 2.406 88 L HA 0.475 4.815 4.340 0.000 0.000 0.270 88 L C -1.368 175.325 176.870 -0.294 0.000 0.982 88 L CA -0.053 54.642 54.840 -0.241 0.000 0.843 88 L CB 1.819 43.673 42.059 -0.341 0.000 1.225 88 L HN 0.618 nan 8.230 nan 0.000 0.412 89 E N 4.597 124.634 120.200 -0.272 0.000 2.187 89 E HA 0.440 4.790 4.350 0.000 0.000 0.268 89 E C -1.377 175.064 176.600 -0.265 0.000 0.896 89 E CA -0.513 55.779 56.400 -0.180 0.000 0.766 89 E CB 1.660 31.331 29.700 -0.049 0.000 1.142 89 E HN 0.360 nan 8.360 nan 0.000 0.408 90 F N 1.687 121.657 119.950 0.033 0.000 2.410 90 F HA 0.151 4.678 4.527 -0.000 0.000 0.348 90 F C 0.839 176.667 175.800 0.047 0.000 1.106 90 F CA -0.606 57.423 58.000 0.050 0.000 1.163 90 F CB 0.866 39.892 39.000 0.043 0.000 1.129 90 F HN 0.192 nan 8.300 nan 0.000 0.516 91 Q N 4.356 124.282 119.800 0.209 0.000 2.344 91 Q HA 0.285 4.625 4.340 0.000 0.000 0.253 91 Q C -0.409 175.680 176.000 0.149 0.000 1.050 91 Q CA -0.205 55.682 55.803 0.140 0.000 0.912 91 Q CB 0.610 29.408 28.738 0.100 0.000 1.258 91 Q HN 0.736 nan 8.270 nan 0.000 0.443 92 E N 0.000 120.272 120.200 0.120 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.454 56.400 0.091 0.000 0.976 92 E CB 0.000 29.748 29.700 0.081 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440