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 1w2b_1_2 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1 M CB 0.000 32.664 32.600 0.106 0.000 1.302 2 Q N 2.280 122.079 119.800 -0.003 0.000 2.243 2 Q HA 0.726 5.066 4.340 0.000 0.000 0.252 2 Q C -1.273 174.714 176.000 -0.021 0.000 0.909 2 Q CA -0.115 55.675 55.803 -0.023 0.000 0.922 2 Q CB 2.363 31.100 28.738 -0.000 0.000 1.215 2 Q HN 0.876 nan 8.270 nan 0.000 0.427 3 M N 3.840 123.402 119.600 -0.064 0.000 2.378 3 M HA 0.480 4.960 4.480 0.000 0.000 0.289 3 M C -2.715 173.640 176.300 0.091 0.000 1.136 3 M CA -1.883 53.413 55.300 -0.007 0.000 0.917 3 M CB 3.037 35.601 32.600 -0.061 0.000 1.669 3 M HN 0.193 nan 8.290 nan 0.000 0.461 4 P HA 0.173 nan 4.420 nan 0.000 0.275 4 P C -0.809 176.722 177.300 0.385 0.000 1.228 4 P CA -0.021 63.249 63.100 0.284 0.000 0.786 4 P CB 1.215 33.097 31.700 0.304 0.000 0.927 5 R N 2.796 123.472 120.500 0.293 0.000 2.153 5 R HA 0.053 4.393 4.340 0.000 0.000 0.218 5 R C 0.599 176.938 176.300 0.065 0.000 1.072 5 R CA 1.184 57.410 56.100 0.210 0.000 0.990 5 R CB 0.192 30.556 30.300 0.106 0.000 0.889 5 R HN 0.443 nan 8.270 nan 0.000 0.452 6 R N 0.273 120.824 120.500 0.086 0.000 2.507 6 R HA 0.271 4.611 4.340 0.000 0.000 0.298 6 R C -1.498 174.867 176.300 0.108 0.000 1.087 6 R CA -0.632 55.466 56.100 -0.003 0.000 0.917 6 R CB 1.309 31.616 30.300 0.012 0.000 1.173 6 R HN 0.028 nan 8.270 nan 0.000 0.472 7 F N -0.794 119.243 119.950 0.145 0.000 2.603 7 F HA 0.526 5.053 4.527 0.000 0.000 0.317 7 F C -0.553 175.341 175.800 0.158 0.000 1.066 7 F CA -1.478 56.603 58.000 0.135 0.000 0.941 7 F CB 1.171 40.246 39.000 0.126 0.000 1.291 7 F HN 0.083 nan 8.300 nan 0.000 0.472 8 N N 1.754 120.726 118.700 0.454 0.000 2.415 8 N HA 0.304 5.044 4.740 0.000 0.000 0.246 8 N C -0.645 175.092 175.510 0.378 0.000 1.078 8 N CA 0.199 53.466 53.050 0.361 0.000 0.942 8 N CB 1.353 40.015 38.487 0.292 0.000 1.140 8 N HN 0.842 nan 8.380 nan 0.000 0.501 9 T N 0.994 115.632 114.554 0.139 0.000 2.812 9 T HA 0.242 4.592 4.350 0.000 0.000 0.294 9 T C -0.927 173.220 174.700 -0.921 0.000 1.159 9 T CA -0.527 61.347 62.100 -0.377 0.000 1.008 9 T CB 0.724 69.593 68.868 0.002 0.000 1.289 9 T HN 0.293 nan 8.240 nan 0.000 0.514 10 Y N 0.770 120.284 120.300 -1.310 0.000 2.550 10 Y HA 0.444 4.994 4.550 0.000 0.000 0.343 10 Y C -0.035 175.690 175.900 -0.292 0.000 1.245 10 Y CA -0.185 57.557 58.100 -0.597 0.000 1.462 10 Y CB 0.352 38.678 38.460 -0.223 0.000 1.340 10 Y HN 0.650 nan 8.280 nan 0.000 0.604 11 C N 8.760 127.554 119.300 -0.842 0.000 2.381 11 C HA 0.336 4.796 4.460 0.000 0.000 0.328 11 C C -1.416 173.070 174.990 -0.840 0.000 1.190 11 C CA -1.485 57.226 59.018 -0.511 0.000 1.369 11 C CB 1.243 28.935 27.740 -0.080 0.000 2.029 11 C HN 0.790 nan 8.230 nan 0.000 0.448 12 P HA -0.087 nan 4.420 nan 0.000 0.234 12 P C 0.682 177.722 177.300 -0.434 0.000 1.167 12 P CA 1.377 64.171 63.100 -0.510 0.000 0.763 12 P CB 0.109 31.526 31.700 -0.472 0.000 0.835 13 H N -2.101 116.908 119.070 -0.101 0.000 2.604 13 H HA 0.150 4.706 4.556 0.000 0.000 0.273 13 H C 1.747 177.040 175.328 -0.059 0.000 0.971 13 H CA 0.223 56.240 56.048 -0.050 0.000 1.249 13 H CB -0.593 29.155 29.762 -0.023 0.000 1.449 13 H HN 0.213 nan 8.280 nan 0.000 0.512 14 C N 0.644 119.933 119.300 -0.018 0.000 2.865 14 C HA 0.172 4.632 4.460 0.000 0.000 0.280 14 C C 1.137 176.085 174.990 -0.071 0.000 1.255 14 C CA 0.095 59.096 59.018 -0.030 0.000 1.705 14 C CB -0.895 26.824 27.740 -0.035 0.000 2.080 14 C HN 0.632 nan 8.230 nan 0.000 0.591 15 N N 1.587 120.179 118.700 -0.180 0.000 2.818 15 N HA -0.140 4.600 4.740 0.000 0.000 0.250 15 N C -0.553 174.872 175.510 -0.141 0.000 1.108 15 N CA 1.590 54.545 53.050 -0.158 0.000 0.745 15 N CB -1.064 37.435 38.487 0.020 0.000 1.104 15 N HN 0.908 nan 8.380 nan 0.000 0.557 16 E N -1.525 118.491 120.200 -0.307 0.000 2.407 16 E HA 0.229 4.579 4.350 0.000 0.000 0.279 16 E C -1.272 175.343 176.600 0.026 0.000 1.012 16 E CA -0.793 55.592 56.400 -0.025 0.000 0.800 16 E CB 0.501 30.243 29.700 0.070 0.000 1.276 16 E HN 0.117 nan 8.360 nan 0.000 0.452 17 H N 0.990 120.128 119.070 0.113 0.000 3.138 17 H HA 0.175 4.731 4.556 0.000 0.000 0.275 17 H C -0.657 174.761 175.328 0.150 0.000 0.997 17 H CA 1.035 57.180 56.048 0.163 0.000 1.460 17 H CB 0.431 30.297 29.762 0.173 0.000 1.524 17 H HN 0.273 nan 8.280 nan 0.000 0.532 18 Q N 1.668 121.611 119.800 0.239 0.000 2.456 18 Q HA 0.182 4.522 4.340 0.000 0.000 0.283 18 Q C -0.592 175.554 176.000 0.243 0.000 1.084 18 Q CA -1.064 54.840 55.803 0.169 0.000 0.801 18 Q CB 2.345 31.104 28.738 0.036 0.000 1.434 18 Q HN 0.642 nan 8.270 nan 0.000 0.419 19 E N 1.576 121.849 120.200 0.121 0.000 2.383 19 E HA -0.036 4.314 4.350 0.000 0.000 0.257 19 E C -1.115 175.485 176.600 -0.000 0.000 1.079 19 E CA 0.224 56.681 56.400 0.096 0.000 0.934 19 E CB 0.295 30.019 29.700 0.040 0.000 0.978 19 E HN 0.383 nan 8.360 nan 0.000 0.462 20 H N 3.021 121.977 119.070 -0.191 0.000 2.467 20 H HA 0.199 4.755 4.556 0.000 0.000 0.326 20 H C -0.307 174.789 175.328 -0.387 0.000 1.094 20 H CA -0.626 55.268 56.048 -0.256 0.000 1.253 20 H CB 1.203 30.824 29.762 -0.235 0.000 1.439 20 H HN 0.475 nan 8.280 nan 0.000 0.479 21 E N 2.971 123.075 120.200 -0.160 0.000 2.249 21 E HA 0.313 4.663 4.350 0.000 0.000 0.280 21 E C -0.938 175.541 176.600 -0.203 0.000 1.016 21 E CA -0.703 55.592 56.400 -0.175 0.000 0.830 21 E CB 1.076 30.692 29.700 -0.140 0.000 1.081 21 E HN 0.326 nan 8.360 nan 0.000 0.395 22 V N 4.179 123.986 119.914 -0.178 0.000 2.427 22 V HA 0.369 4.489 4.120 0.000 0.000 0.286 22 V C -0.056 175.888 176.094 -0.250 0.000 1.034 22 V CA -0.471 61.724 62.300 -0.174 0.000 0.893 22 V CB 1.356 33.251 31.823 0.121 0.000 0.982 22 V HN 0.696 nan 8.190 nan 0.000 0.452 23 E N 3.602 123.639 120.200 -0.271 0.000 2.290 23 E HA 0.385 4.736 4.350 0.000 0.000 0.274 23 E C -1.016 175.481 176.600 -0.172 0.000 0.889 23 E CA -0.877 55.325 56.400 -0.330 0.000 0.760 23 E CB 1.776 31.321 29.700 -0.260 0.000 1.206 23 E HN 0.620 nan 8.360 nan 0.000 0.419 24 K N 2.009 122.336 120.400 -0.123 0.000 2.451 24 K HA 0.109 4.429 4.320 0.000 0.000 0.280 24 K C -0.305 176.264 176.600 -0.051 0.000 1.020 24 K CA -0.216 56.066 56.287 -0.008 0.000 1.008 24 K CB 0.932 33.465 32.500 0.054 0.000 0.917 24 K HN 0.270 nan 8.250 nan 0.000 0.478 25 V N 5.564 125.458 119.914 -0.034 0.000 2.400 25 V HA -0.020 4.100 4.120 0.000 0.000 0.263 25 V C 0.681 176.761 176.094 -0.024 0.000 1.026 25 V CA 0.169 62.451 62.300 -0.029 0.000 1.077 25 V CB -0.539 31.276 31.823 -0.012 0.000 1.054 25 V HN 0.628 nan 8.190 nan 0.000 0.477 26 R N 3.311 123.792 120.500 -0.031 0.000 2.491 26 R HA 0.266 4.606 4.340 0.000 0.000 0.283 26 R C 0.567 176.857 176.300 -0.016 0.000 1.072 26 R CA -0.249 55.836 56.100 -0.025 0.000 1.048 26 R CB 0.473 30.754 30.300 -0.032 0.000 0.983 26 R HN 0.648 nan 8.270 nan 0.000 0.450 27 S N 0.534 116.227 115.700 -0.011 0.000 2.579 27 S HA 0.201 4.671 4.470 0.000 0.000 0.275 27 S C 0.412 175.009 174.600 -0.006 0.000 1.345 27 S CA -0.438 57.759 58.200 -0.006 0.000 1.031 27 S CB 1.228 64.426 63.200 -0.003 0.000 0.892 27 S HN 0.720 nan 8.310 nan 0.000 0.529 28 G N 1.146 109.945 108.800 -0.001 0.000 2.368 28 G HA2 0.467 4.427 3.960 0.000 0.000 0.320 28 G HA3 0.467 4.427 3.960 0.000 0.000 0.320 28 G C -0.398 174.503 174.900 0.000 0.000 1.158 28 G CA -0.759 44.340 45.100 -0.002 0.000 0.912 28 G HN 0.652 nan 8.290 nan 0.000 0.456 29 R N 1.563 122.061 120.500 -0.002 0.000 2.638 29 R HA 0.035 4.375 4.340 0.000 0.000 0.268 29 R C 0.176 176.477 176.300 0.001 0.000 1.006 29 R CA 0.341 56.440 56.100 -0.002 0.000 1.088 29 R CB 0.373 30.670 30.300 -0.004 0.000 0.950 29 R HN 0.532 nan 8.270 nan 0.000 0.419 30 Q N 1.490 121.291 119.800 0.001 0.000 2.267 30 Q HA 0.063 4.403 4.340 0.000 0.000 0.255 30 Q C 1.008 177.008 176.000 -0.000 0.000 0.923 30 Q CA 0.048 55.853 55.803 0.003 0.000 0.925 30 Q CB 1.759 30.499 28.738 0.003 0.000 1.195 30 Q HN 0.816 nan 8.270 nan 0.000 0.417 31 T N -1.548 113.007 114.554 0.002 0.000 2.985 31 T HA 0.051 4.401 4.350 0.000 0.000 0.266 31 T C 1.277 175.973 174.700 -0.006 0.000 1.076 31 T CA 0.552 62.651 62.100 -0.001 0.000 1.135 31 T CB -0.067 68.804 68.868 0.004 0.000 0.890 31 T HN 0.950 nan 8.240 nan 0.000 0.480 32 G N 1.367 110.163 108.800 -0.007 0.000 2.160 32 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 32 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 32 G C 0.444 175.331 174.900 -0.023 0.000 1.022 32 G CA 0.442 45.530 45.100 -0.020 0.000 0.741 32 G HN 0.567 nan 8.290 nan 0.000 0.508 33 M N -1.403 118.194 119.600 -0.006 0.000 2.347 33 M HA 0.277 4.757 4.480 0.000 0.000 0.324 33 M C 0.894 177.208 176.300 0.023 0.000 1.028 33 M CA -0.257 55.043 55.300 0.001 0.000 0.988 33 M CB 0.552 33.156 32.600 0.008 0.000 1.528 33 M HN -0.010 nan 8.290 nan 0.000 0.550 34 K N 0.170 120.588 120.400 0.030 0.000 2.149 34 K HA -0.039 4.281 4.320 0.000 0.000 0.245 34 K C 0.386 177.042 176.600 0.094 0.000 1.024 34 K CA -0.016 56.319 56.287 0.080 0.000 0.899 34 K CB 0.200 32.752 32.500 0.086 0.000 1.038 34 K HN 0.226 nan 8.250 nan 0.000 0.496 35 W N 1.673 122.983 121.300 0.017 0.000 2.364 35 W HA -0.174 4.486 4.660 0.000 0.000 0.281 35 W C 1.287 177.825 176.519 0.032 0.000 1.219 35 W CA 0.974 58.331 57.345 0.021 0.000 1.220 35 W CB -0.127 29.349 29.460 0.027 0.000 1.127 35 W HN 0.585 nan 8.180 nan 0.000 0.556 36 I N 0.901 121.336 120.570 -0.226 0.000 2.546 36 I HA -0.215 3.955 4.170 0.000 0.000 0.255 36 I C 1.922 177.833 176.117 -0.344 0.000 1.163 36 I CA 1.815 62.870 61.300 -0.409 0.000 1.457 36 I CB -0.582 37.381 38.000 -0.061 0.000 1.092 36 I HN -0.069 nan 8.210 nan 0.000 0.434 37 D N 0.425 120.690 120.400 -0.225 0.000 2.123 37 D HA -0.112 4.528 4.640 0.000 0.000 0.200 37 D C 2.136 178.281 176.300 -0.258 0.000 0.976 37 D CA 0.980 54.862 54.000 -0.197 0.000 0.831 37 D CB -0.098 40.638 40.800 -0.107 0.000 0.974 37 D HN 0.408 nan 8.370 nan 0.000 0.469 38 R N 0.637 120.982 120.500 -0.258 0.000 2.189 38 R HA -0.046 4.294 4.340 0.000 0.000 0.218 38 R C 2.214 178.319 176.300 -0.324 0.000 1.074 38 R CA 0.439 56.400 56.100 -0.231 0.000 0.991 38 R CB -0.060 30.161 30.300 -0.132 0.000 0.883 38 R HN 0.278 nan 8.270 nan 0.000 0.457 39 Q N 1.001 120.488 119.800 -0.522 0.000 2.250 39 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 39 Q C 2.117 177.750 176.000 -0.612 0.000 0.941 39 Q CA 0.630 56.126 55.803 -0.510 0.000 0.872 39 Q CB 0.232 28.522 28.738 -0.746 0.000 0.965 39 Q HN 0.188 nan 8.270 nan 0.000 0.480 40 R N 0.630 120.627 120.500 -0.838 0.000 2.070 40 R HA -0.165 4.175 4.340 0.000 0.000 0.232 40 R C 1.811 177.679 176.300 -0.720 0.000 1.138 40 R CA 2.021 57.341 56.100 -1.300 0.000 0.936 40 R CB -0.059 29.737 30.300 -0.840 0.000 0.839 40 R HN 0.309 nan 8.270 nan 0.000 0.429 41 E N -0.280 119.664 120.200 -0.427 0.000 2.153 41 E HA -0.204 4.146 4.350 0.000 0.000 0.194 41 E C 2.252 178.726 176.600 -0.210 0.000 0.988 41 E CA 0.886 57.130 56.400 -0.260 0.000 0.811 41 E CB -0.072 29.517 29.700 -0.185 0.000 0.746 41 E HN 0.302 nan 8.360 nan 0.000 0.466 42 R N 0.752 121.118 120.500 -0.224 0.000 2.061 42 R HA -0.073 4.267 4.340 0.000 0.000 0.230 42 R C 1.345 177.587 176.300 -0.096 0.000 1.140 42 R CA 1.527 57.547 56.100 -0.134 0.000 0.940 42 R CB -0.084 30.149 30.300 -0.112 0.000 0.839 42 R HN 0.101 nan 8.270 nan 0.000 0.429 43 N N -0.233 118.398 118.700 -0.115 0.000 2.449 43 N HA 0.010 4.750 4.740 0.000 0.000 0.191 43 N C -0.759 174.769 175.510 0.029 0.000 1.161 43 N CA 0.308 53.369 53.050 0.019 0.000 0.863 43 N CB 0.784 39.409 38.487 0.230 0.000 0.980 43 N HN -0.073 nan 8.380 nan 0.000 0.458 44 S N -0.224 115.424 115.700 -0.086 0.000 2.461 44 S HA 0.676 5.146 4.470 0.000 0.000 0.322 44 S C 0.599 175.180 174.600 -0.032 0.000 1.063 44 S CA -0.802 57.372 58.200 -0.043 0.000 1.120 44 S CB 1.401 64.527 63.200 -0.124 0.000 0.968 44 S HN 0.412 nan 8.310 nan 0.000 0.467 45 G N 2.438 111.239 108.800 0.001 0.000 3.359 45 G HA2 0.549 4.509 3.960 0.000 0.000 0.187 45 G HA3 0.549 4.509 3.960 0.000 0.000 0.187 45 G C -0.524 174.378 174.900 0.004 0.000 1.294 45 G CA -0.642 44.456 45.100 -0.004 0.000 0.769 45 G HN 0.575 nan 8.290 nan 0.000 0.733 46 I N 1.635 122.210 120.570 0.007 0.000 2.519 46 I HA 0.480 4.650 4.170 0.000 0.000 0.287 46 I C 1.192 177.317 176.117 0.013 0.000 1.047 46 I CA 0.908 62.213 61.300 0.008 0.000 1.381 46 I CB 0.934 38.938 38.000 0.006 0.000 1.417 46 I HN 1.033 nan 8.210 nan 0.000 0.540 47 G N 5.462 114.269 108.800 0.012 0.000 2.520 47 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 47 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 47 G C -0.479 174.433 174.900 0.020 0.000 1.161 47 G CA -0.170 44.938 45.100 0.014 0.000 0.946 47 G HN 0.714 nan 8.290 nan 0.000 0.565 48 N N 0.988 119.702 118.700 0.023 0.000 2.405 48 N HA 0.555 5.295 4.740 0.000 0.000 0.299 48 N C 0.432 175.971 175.510 0.047 0.000 1.075 48 N CA -0.118 52.950 53.050 0.030 0.000 0.884 48 N CB 1.329 39.828 38.487 0.020 0.000 1.194 48 N HN 0.368 nan 8.380 nan 0.000 0.491 49 D N 2.147 122.591 120.400 0.073 0.000 2.349 49 D HA 0.153 4.793 4.640 0.000 0.000 0.215 49 D C 1.302 177.664 176.300 0.104 0.000 1.016 49 D CA 0.786 54.867 54.000 0.136 0.000 0.870 49 D CB 0.136 41.069 40.800 0.220 0.000 0.917 49 D HN 0.769 nan 8.370 nan 0.000 0.524 50 G N 2.597 111.415 108.800 0.030 0.000 3.487 50 G HA2 -0.431 3.529 3.960 0.000 0.000 0.295 50 G HA3 -0.431 3.529 3.960 0.000 0.000 0.295 50 G C 1.153 175.996 174.900 -0.094 0.000 1.454 50 G CA 0.627 45.706 45.100 -0.035 0.000 1.039 50 G HN 0.418 nan 8.290 nan 0.000 0.624 51 K N 0.592 120.846 120.400 -0.243 0.000 2.243 51 K HA 0.402 4.722 4.320 0.000 0.000 0.201 51 K C 2.146 178.571 176.600 -0.292 0.000 1.051 51 K CA 1.430 57.522 56.287 -0.326 0.000 0.970 51 K CB -0.186 32.006 32.500 -0.513 0.000 0.755 51 K HN 0.452 nan 8.250 nan 0.000 0.465 52 F N 1.660 121.597 119.950 -0.022 0.000 2.802 52 F HA 0.108 4.635 4.527 0.000 0.000 0.300 52 F C 0.990 176.776 175.800 -0.023 0.000 1.168 52 F CA -0.142 57.840 58.000 -0.031 0.000 1.433 52 F CB 0.438 39.412 39.000 -0.044 0.000 1.115 52 F HN -0.027 nan 8.300 nan 0.000 0.582 53 S N -0.702 115.057 115.700 0.099 0.000 2.663 53 S HA 0.165 4.635 4.470 0.000 0.000 0.243 53 S C 0.443 175.059 174.600 0.028 0.000 1.009 53 S CA -0.410 57.826 58.200 0.061 0.000 0.988 53 S CB 0.069 63.297 63.200 0.046 0.000 0.896 53 S HN 0.134 nan 8.310 nan 0.000 0.502 54 K N 1.546 121.957 120.400 0.018 0.000 2.109 54 K HA 0.636 4.956 4.320 0.000 0.000 0.243 54 K C -0.277 176.332 176.600 0.015 0.000 1.006 54 K CA -0.667 55.623 56.287 0.004 0.000 0.917 54 K CB 1.316 33.807 32.500 -0.016 0.000 1.081 54 K HN 0.096 nan 8.250 nan 0.000 0.468 55 V N -1.667 118.253 119.914 0.010 0.000 2.962 55 V HA 0.413 4.533 4.120 0.000 0.000 0.313 55 V C -2.547 173.552 176.094 0.009 0.000 1.099 55 V CA -2.428 59.879 62.300 0.012 0.000 0.971 55 V CB 0.704 32.533 31.823 0.010 0.000 1.028 55 V HN 0.645 nan 8.190 nan 0.000 0.430 56 P HA 0.028 nan 4.420 nan 0.000 0.261 56 P C 1.068 178.372 177.300 0.006 0.000 1.133 56 P CA 1.451 64.556 63.100 0.008 0.000 0.756 56 P CB 0.130 31.835 31.700 0.008 0.000 0.726 57 G N 2.005 110.808 108.800 0.005 0.000 2.770 57 G HA2 0.328 4.288 3.960 0.000 0.000 0.212 57 G HA3 0.328 4.288 3.960 0.000 0.000 0.212 57 G C 0.522 175.424 174.900 0.004 0.000 1.357 57 G CA 0.814 45.916 45.100 0.004 0.000 0.837 57 G HN 0.902 nan 8.290 nan 0.000 0.610 58 G N -2.083 106.719 108.800 0.004 0.000 2.489 58 G HA2 0.463 4.423 3.960 0.000 0.000 0.305 58 G HA3 0.463 4.423 3.960 0.000 0.000 0.305 58 G C -2.337 172.565 174.900 0.004 0.000 1.311 58 G CA -0.407 44.695 45.100 0.004 0.000 0.813 58 G HN 0.228 nan 8.290 nan 0.000 0.480 59 D N -0.010 120.392 120.400 0.004 0.000 2.342 59 D HA 0.577 5.217 4.640 0.000 0.000 0.243 59 D C -0.479 175.823 176.300 0.004 0.000 1.019 59 D CA -0.377 53.625 54.000 0.003 0.000 0.864 59 D CB 2.620 43.421 40.800 0.002 0.000 1.315 59 D HN 0.300 nan 8.370 nan 0.000 0.468 60 K N 1.605 122.008 120.400 0.004 0.000 2.098 60 K HA 0.352 4.672 4.320 0.000 0.000 0.258 60 K C -1.555 175.048 176.600 0.005 0.000 0.973 60 K CA -1.567 54.724 56.287 0.006 0.000 0.898 60 K CB 0.914 33.418 32.500 0.007 0.000 1.057 60 K HN 0.037 nan 8.250 nan 0.000 0.447 61 P HA -0.075 nan 4.420 nan 0.000 0.224 61 P C -0.703 176.601 177.300 0.007 0.000 1.142 61 P CA 0.845 63.950 63.100 0.007 0.000 0.778 61 P CB 0.310 32.015 31.700 0.009 0.000 0.764 62 T N -0.481 114.077 114.554 0.006 0.000 2.957 62 T HA 0.260 4.610 4.350 0.000 0.000 0.336 62 T C -0.959 173.739 174.700 -0.003 0.000 1.462 62 T CA -0.889 61.213 62.100 0.004 0.000 1.073 62 T CB 2.249 71.124 68.868 0.012 0.000 1.319 62 T HN -0.204 nan 8.240 nan 0.000 0.485 63 K N 2.201 122.591 120.400 -0.017 0.000 2.159 63 K HA 0.506 4.826 4.320 0.000 0.000 0.266 63 K C 0.237 176.802 176.600 -0.060 0.000 0.975 63 K CA -0.744 55.524 56.287 -0.032 0.000 0.865 63 K CB 2.085 34.562 32.500 -0.038 0.000 1.087 63 K HN 0.492 nan 8.250 nan 0.000 0.446 64 K N 0.648 121.011 120.400 -0.061 0.000 2.202 64 K HA 0.107 4.427 4.320 0.000 0.000 0.238 64 K C 0.251 176.711 176.600 -0.232 0.000 1.070 64 K CA 0.102 56.326 56.287 -0.105 0.000 0.859 64 K CB 0.266 32.739 32.500 -0.045 0.000 1.140 64 K HN 0.364 nan 8.250 nan 0.000 0.515 65 T N 1.211 115.516 114.554 -0.414 0.000 2.771 65 T HA 0.073 4.423 4.350 0.000 0.000 0.291 65 T C -0.902 173.627 174.700 -0.286 0.000 0.954 65 T CA -0.168 61.593 62.100 -0.564 0.000 1.045 65 T CB 0.508 68.569 68.868 -1.345 0.000 0.917 65 T HN 0.368 nan 8.240 nan 0.000 0.484 66 D N 4.442 124.730 120.400 -0.186 0.000 2.462 66 D HA 0.442 5.082 4.640 0.000 0.000 0.249 66 D C -0.559 175.706 176.300 -0.058 0.000 1.117 66 D CA -0.314 53.640 54.000 -0.077 0.000 0.900 66 D CB 0.065 40.835 40.800 -0.050 0.000 1.039 66 D HN 0.338 nan 8.370 nan 0.000 0.516 67 L N 1.630 122.831 121.223 -0.037 0.000 2.286 67 L HA 0.610 4.950 4.340 0.000 0.000 0.265 67 L C 0.213 177.033 176.870 -0.084 0.000 1.012 67 L CA -1.142 53.643 54.840 -0.092 0.000 0.818 67 L CB 1.948 43.868 42.059 -0.230 0.000 1.337 67 L HN -0.016 nan 8.230 nan 0.000 0.438 68 K N 0.906 121.176 120.400 -0.218 0.000 2.502 68 K HA 0.418 4.738 4.320 0.000 0.000 0.254 68 K C -1.858 174.566 176.600 -0.292 0.000 0.947 68 K CA -0.584 55.622 56.287 -0.136 0.000 0.834 68 K CB 1.658 34.103 32.500 -0.091 0.000 1.112 68 K HN 0.285 nan 8.250 nan 0.000 0.427 69 Y N 2.586 122.761 120.300 -0.208 0.000 2.504 69 Y HA 0.293 4.843 4.550 0.000 0.000 0.339 69 Y C 0.241 176.060 175.900 -0.136 0.000 0.974 69 Y CA -0.716 57.226 58.100 -0.263 0.000 1.232 69 Y CB 0.696 38.741 38.460 -0.692 0.000 1.108 69 Y HN 0.175 nan 8.280 nan 0.000 0.509 70 R N 1.961 122.465 120.500 0.006 0.000 2.294 70 R HA 0.427 4.767 4.340 0.000 0.000 0.319 70 R C -0.650 175.547 176.300 -0.171 0.000 0.984 70 R CA -0.674 55.406 56.100 -0.033 0.000 0.861 70 R CB 1.476 31.734 30.300 -0.070 0.000 1.104 70 R HN 0.715 nan 8.270 nan 0.000 0.451 71 C N 2.305 121.438 119.300 -0.279 0.000 2.644 71 C HA 0.251 4.711 4.460 0.000 0.000 0.417 71 C C 1.925 176.759 174.990 -0.261 0.000 1.304 71 C CA -0.162 58.535 59.018 -0.536 0.000 2.035 71 C CB -0.001 27.474 27.740 -0.441 0.000 2.673 71 C HN 1.023 nan 8.230 nan 0.000 0.602 72 G N 2.520 111.182 108.800 -0.229 0.000 2.956 72 G HA2 0.028 3.988 3.960 0.000 0.000 0.207 72 G HA3 0.028 3.988 3.960 0.000 0.000 0.207 72 G C 1.052 175.903 174.900 -0.082 0.000 1.162 72 G CA 0.814 45.842 45.100 -0.120 0.000 0.796 72 G HN 0.939 nan 8.290 nan 0.000 0.527 73 E N -1.793 118.355 120.200 -0.086 0.000 2.571 73 E HA -0.010 4.340 4.350 0.000 0.000 0.204 73 E C 1.838 178.410 176.600 -0.047 0.000 0.851 73 E CA -0.010 56.358 56.400 -0.052 0.000 1.358 73 E CB -0.238 29.439 29.700 -0.037 0.000 1.327 73 E HN 0.135 nan 8.360 nan 0.000 0.665 74 C N 0.145 119.414 119.300 -0.052 0.000 2.486 74 C HA 0.320 4.780 4.460 0.000 0.000 0.279 74 C C 1.866 176.829 174.990 -0.045 0.000 1.302 74 C CA 1.525 60.521 59.018 -0.036 0.000 1.720 74 C CB -0.849 26.883 27.740 -0.013 0.000 2.030 74 C HN 0.788 nan 8.230 nan 0.000 0.490 75 G N 0.497 109.264 108.800 -0.056 0.000 2.157 75 G HA2 -0.190 3.770 3.960 0.000 0.000 0.239 75 G HA3 -0.190 3.770 3.960 0.000 0.000 0.239 75 G C -0.037 174.833 174.900 -0.050 0.000 0.982 75 G CA 0.212 45.278 45.100 -0.056 0.000 0.650 75 G HN 0.612 nan 8.290 nan 0.000 0.527 76 K N 0.612 120.992 120.400 -0.033 0.000 2.156 76 K HA 0.713 5.033 4.320 0.000 0.000 0.271 76 K C 0.341 177.011 176.600 0.117 0.000 0.995 76 K CA 0.191 56.455 56.287 -0.039 0.000 0.890 76 K CB 1.711 34.095 32.500 -0.194 0.000 1.073 76 K HN 0.452 nan 8.250 nan 0.000 0.454 77 A N 2.857 125.745 122.820 0.113 0.000 2.337 77 A HA 0.501 4.821 4.320 0.000 0.000 0.331 77 A C -0.920 176.884 177.584 0.368 0.000 1.137 77 A CA -0.703 51.453 52.037 0.199 0.000 0.807 77 A CB 0.672 19.715 19.000 0.072 0.000 1.250 77 A HN 0.922 nan 8.150 nan 0.000 0.468 78 H N -0.064 119.187 119.070 0.302 0.000 2.865 78 H HA 0.694 5.250 4.556 0.000 0.000 0.372 78 H C -1.898 173.580 175.328 0.249 0.000 1.173 78 H CA -1.136 55.061 56.048 0.248 0.000 1.147 78 H CB 1.039 30.877 29.762 0.128 0.000 1.805 78 H HN 0.475 nan 8.280 nan 0.000 0.553 79 L N 2.629 124.013 121.223 0.269 0.000 2.296 79 L HA 0.525 4.865 4.340 0.000 0.000 0.286 79 L C 0.337 177.314 176.870 0.179 0.000 1.023 79 L CA -0.564 54.403 54.840 0.212 0.000 0.812 79 L CB 1.464 43.618 42.059 0.158 0.000 1.223 79 L HN 0.474 nan 8.230 nan 0.000 0.421 80 R N 1.417 122.005 120.500 0.147 0.000 2.856 80 R HA 0.405 4.745 4.340 0.000 0.000 0.258 80 R C -0.571 175.819 176.300 0.150 0.000 1.066 80 R CA -1.020 55.123 56.100 0.072 0.000 1.045 80 R CB 1.615 31.815 30.300 -0.167 0.000 1.178 80 R HN 0.514 nan 8.270 nan 0.000 0.499 81 E N 0.352 120.636 120.200 0.140 0.000 2.452 81 E HA 0.030 4.380 4.350 0.000 0.000 0.261 81 E C -0.036 176.706 176.600 0.235 0.000 0.987 81 E CA 0.093 56.588 56.400 0.159 0.000 0.926 81 E CB 0.782 30.567 29.700 0.141 0.000 0.934 81 E HN 0.610 nan 8.360 nan 0.000 0.452 82 G N 2.866 111.758 108.800 0.152 0.000 2.451 82 G HA2 0.404 4.364 3.960 0.000 0.000 0.303 82 G HA3 0.404 4.364 3.960 0.000 0.000 0.303 82 G C -1.337 173.666 174.900 0.172 0.000 1.166 82 G CA -0.694 44.441 45.100 0.060 0.000 0.884 82 G HN 0.598 nan 8.290 nan 0.000 0.514 83 W N 0.209 121.536 121.300 0.046 0.000 2.819 83 W HA 0.628 5.288 4.660 0.000 0.000 0.337 83 W C -0.019 176.511 176.519 0.018 0.000 1.077 83 W CA -1.746 55.615 57.345 0.026 0.000 1.226 83 W CB 1.108 30.580 29.460 0.020 0.000 1.419 83 W HN 0.416 nan 8.180 nan 0.000 0.502 84 R N 2.753 123.364 120.500 0.184 0.000 2.816 84 R HA 0.253 4.593 4.340 0.000 0.000 0.344 84 R C -0.120 176.248 176.300 0.113 0.000 1.065 84 R CA 0.503 56.659 56.100 0.093 0.000 0.995 84 R CB -0.511 29.846 30.300 0.096 0.000 0.984 84 R HN 0.528 nan 8.270 nan 0.000 0.435 85 A N 1.732 124.541 122.820 -0.018 0.000 2.273 85 A HA 0.419 4.740 4.320 0.000 0.000 0.315 85 A C 1.242 178.816 177.584 -0.018 0.000 1.256 85 A CA -0.604 51.432 52.037 -0.002 0.000 0.851 85 A CB 1.439 20.352 19.000 -0.145 0.000 1.172 85 A HN 0.730 nan 8.150 nan 0.000 0.508 86 G N 1.060 109.869 108.800 0.016 0.000 2.509 86 G HA2 0.170 4.130 3.960 0.000 0.000 0.218 86 G HA3 0.170 4.130 3.960 0.000 0.000 0.218 86 G C 0.747 175.643 174.900 -0.007 0.000 1.124 86 G CA 0.729 45.832 45.100 0.005 0.000 0.776 86 G HN 0.797 nan 8.290 nan 0.000 0.547 87 R N -1.958 118.535 120.500 -0.012 0.000 2.687 87 R HA 0.479 4.819 4.340 0.000 0.000 0.265 87 R C -2.577 173.696 176.300 -0.045 0.000 1.048 87 R CA -0.807 55.279 56.100 -0.024 0.000 0.884 87 R CB 0.969 31.264 30.300 -0.008 0.000 1.258 87 R HN 0.075 nan 8.270 nan 0.000 0.469 88 L N 2.109 123.282 121.223 -0.084 0.000 2.528 88 L HA 0.471 4.811 4.340 0.000 0.000 0.267 88 L C -1.627 175.096 176.870 -0.246 0.000 0.961 88 L CA 0.000 54.733 54.840 -0.179 0.000 0.866 88 L CB 2.039 43.939 42.059 -0.265 0.000 1.248 88 L HN 0.662 nan 8.230 nan 0.000 0.404 89 E N 4.479 124.539 120.200 -0.234 0.000 2.176 89 E HA 0.453 4.803 4.350 0.000 0.000 0.267 89 E C -1.411 175.062 176.600 -0.213 0.000 0.893 89 E CA -0.567 55.747 56.400 -0.143 0.000 0.761 89 E CB 1.568 31.261 29.700 -0.013 0.000 1.133 89 E HN 0.352 nan 8.360 nan 0.000 0.409 90 F N 1.903 121.874 119.950 0.034 0.000 2.445 90 F HA 0.136 4.663 4.527 0.000 0.000 0.359 90 F C 0.880 176.707 175.800 0.044 0.000 1.101 90 F CA -0.549 57.478 58.000 0.045 0.000 1.177 90 F CB 0.595 39.609 39.000 0.024 0.000 1.110 90 F HN 0.216 nan 8.300 nan 0.000 0.522 91 Q N 4.656 124.568 119.800 0.187 0.000 2.381 91 Q HA 0.213 4.553 4.340 0.000 0.000 0.243 91 Q C -0.285 175.795 176.000 0.133 0.000 1.154 91 Q CA -0.023 55.858 55.803 0.130 0.000 0.899 91 Q CB 0.271 29.068 28.738 0.098 0.000 1.396 91 Q HN 0.723 nan 8.270 nan 0.000 0.485 92 E N 0.000 120.267 120.200 0.112 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.448 56.400 0.080 0.000 0.976 92 E CB 0.000 29.741 29.700 0.069 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440