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 3ccv_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 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 Q N 1.573 121.361 119.800 -0.020 0.000 2.259 2 Q HA 0.717 5.057 4.340 0.000 0.000 0.246 2 Q C -1.388 174.594 176.000 -0.029 0.000 0.920 2 Q CA -0.178 55.602 55.803 -0.038 0.000 0.895 2 Q CB 2.001 30.733 28.738 -0.009 0.000 1.220 2 Q HN 0.810 nan 8.270 nan 0.000 0.439 3 M N 3.572 123.139 119.600 -0.055 0.000 2.267 3 M HA 0.357 4.837 4.480 0.000 0.000 0.289 3 M C -2.640 173.756 176.300 0.159 0.000 1.043 3 M CA -1.915 53.396 55.300 0.017 0.000 0.928 3 M CB 2.457 35.001 32.600 -0.093 0.000 1.613 3 M HN 0.162 nan 8.290 nan 0.000 0.450 4 P HA 0.123 nan 4.420 nan 0.000 0.271 4 P C -0.377 177.164 177.300 0.403 0.000 1.233 4 P CA 0.018 63.264 63.100 0.243 0.000 0.764 4 P CB 0.947 32.753 31.700 0.176 0.000 0.825 5 R N 4.685 125.386 120.500 0.334 0.000 2.159 5 R HA -0.083 4.257 4.340 0.000 0.000 0.237 5 R C 0.406 176.821 176.300 0.192 0.000 1.131 5 R CA 1.543 57.782 56.100 0.232 0.000 0.982 5 R CB 0.050 30.415 30.300 0.109 0.000 0.868 5 R HN 0.498 nan 8.270 nan 0.000 0.453 6 R N -1.078 119.573 120.500 0.251 0.000 2.651 6 R HA 0.411 4.751 4.340 0.000 0.000 0.278 6 R C -1.382 175.127 176.300 0.348 0.000 1.010 6 R CA -0.627 55.588 56.100 0.192 0.000 0.896 6 R CB 1.932 32.287 30.300 0.092 0.000 1.211 6 R HN 0.115 nan 8.270 nan 0.000 0.456 7 F N -1.682 118.358 119.950 0.150 0.000 2.770 7 F HA 0.412 4.939 4.527 0.000 0.000 0.313 7 F C -1.527 174.383 175.800 0.184 0.000 1.154 7 F CA -1.308 56.783 58.000 0.151 0.000 0.923 7 F CB 1.256 40.347 39.000 0.152 0.000 1.301 7 F HN 0.194 nan 8.300 nan 0.000 0.449 8 N N 1.503 120.405 118.700 0.336 0.000 2.488 8 N HA 0.498 5.238 4.740 0.000 0.000 0.274 8 N C -0.705 175.009 175.510 0.340 0.000 1.111 8 N CA 0.385 53.591 53.050 0.261 0.000 0.974 8 N CB 1.730 40.377 38.487 0.268 0.000 1.089 8 N HN 0.854 nan 8.380 nan 0.000 0.465 9 T N 0.853 115.495 114.554 0.148 0.000 2.733 9 T HA 0.112 4.462 4.350 0.000 0.000 0.312 9 T C -1.555 172.858 174.700 -0.478 0.000 1.590 9 T CA -0.628 61.432 62.100 -0.066 0.000 1.005 9 T CB 0.179 69.103 68.868 0.094 0.000 1.528 9 T HN 0.325 nan 8.240 nan 0.000 0.496 10 Y N 1.991 121.783 120.300 -0.846 0.000 2.569 10 Y HA 0.428 4.978 4.550 -0.000 0.000 0.332 10 Y C 0.490 176.160 175.900 -0.384 0.000 1.120 10 Y CA -0.261 57.439 58.100 -0.667 0.000 1.416 10 Y CB 0.115 38.333 38.460 -0.403 0.000 1.210 10 Y HN 0.730 nan 8.280 nan 0.000 0.528 11 C N 11.051 129.941 119.300 -0.684 0.000 2.246 11 C HA 0.367 4.827 4.460 0.000 0.000 0.329 11 C C -0.997 173.419 174.990 -0.957 0.000 1.221 11 C CA -2.273 56.459 59.018 -0.477 0.000 1.697 11 C CB -0.139 27.538 27.740 -0.105 0.000 2.312 11 C HN 0.839 nan 8.230 nan 0.000 0.509 12 P HA -0.130 nan 4.420 nan 0.000 0.228 12 P C 0.807 177.783 177.300 -0.540 0.000 1.151 12 P CA 1.549 64.262 63.100 -0.645 0.000 0.770 12 P CB -0.007 31.337 31.700 -0.593 0.000 0.786 13 H N -1.027 117.924 119.070 -0.199 0.000 2.337 13 H HA 0.104 4.660 4.556 -0.000 0.000 0.311 13 H C 2.200 177.462 175.328 -0.109 0.000 1.054 13 H CA 0.726 56.713 56.048 -0.102 0.000 1.385 13 H CB -0.975 28.756 29.762 -0.052 0.000 1.437 13 H HN 0.162 nan 8.280 nan 0.000 0.553 14 C N 0.944 120.221 119.300 -0.040 0.000 2.437 14 C HA -0.034 4.426 4.460 0.000 0.000 0.283 14 C C 1.449 176.386 174.990 -0.089 0.000 1.424 14 C CA 0.449 59.432 59.018 -0.058 0.000 1.782 14 C CB -1.115 26.584 27.740 -0.070 0.000 1.833 14 C HN 0.710 nan 8.230 nan 0.000 0.532 15 N N 1.333 119.906 118.700 -0.212 0.000 2.776 15 N HA -0.170 4.570 4.740 0.000 0.000 0.250 15 N C -0.335 175.167 175.510 -0.014 0.000 1.112 15 N CA 1.308 54.283 53.050 -0.124 0.000 0.733 15 N CB -0.802 37.709 38.487 0.041 0.000 1.097 15 N HN 0.888 nan 8.380 nan 0.000 0.558 16 E N -1.091 119.013 120.200 -0.160 0.000 2.412 16 E HA 0.286 4.636 4.350 0.000 0.000 0.279 16 E C -1.320 175.308 176.600 0.047 0.000 0.984 16 E CA -0.831 55.611 56.400 0.070 0.000 0.788 16 E CB 0.579 30.318 29.700 0.064 0.000 1.277 16 E HN 0.149 nan 8.360 nan 0.000 0.455 17 H N 1.093 120.203 119.070 0.068 0.000 2.929 17 H HA 0.211 4.767 4.556 0.000 0.000 0.317 17 H C -0.363 174.993 175.328 0.047 0.000 1.031 17 H CA 0.591 56.694 56.048 0.091 0.000 1.466 17 H CB 0.630 30.469 29.762 0.128 0.000 1.482 17 H HN 0.267 nan 8.280 nan 0.000 0.561 18 Q N 1.543 121.394 119.800 0.085 0.000 2.544 18 Q HA 0.218 4.558 4.340 0.000 0.000 0.291 18 Q C -0.458 175.534 176.000 -0.012 0.000 1.068 18 Q CA -0.907 54.887 55.803 -0.015 0.000 0.785 18 Q CB 2.365 31.001 28.738 -0.169 0.000 1.481 18 Q HN 0.682 nan 8.270 nan 0.000 0.430 19 E N 1.409 121.563 120.200 -0.077 0.000 2.180 19 E HA 0.174 4.524 4.350 0.000 0.000 0.283 19 E C -0.989 175.495 176.600 -0.193 0.000 1.061 19 E CA -0.028 56.335 56.400 -0.061 0.000 0.861 19 E CB 0.367 30.051 29.700 -0.026 0.000 1.056 19 E HN 0.393 nan 8.360 nan 0.000 0.407 20 H N 2.301 121.234 119.070 -0.229 0.000 2.525 20 H HA 0.248 4.804 4.556 -0.000 0.000 0.340 20 H C -0.426 174.764 175.328 -0.229 0.000 1.168 20 H CA -0.565 55.351 56.048 -0.221 0.000 1.247 20 H CB 1.269 30.887 29.762 -0.240 0.000 1.568 20 H HN 0.460 nan 8.280 nan 0.000 0.536 21 E N 2.014 122.197 120.200 -0.028 0.000 2.158 21 E HA 0.333 4.683 4.350 0.000 0.000 0.271 21 E C -1.205 175.336 176.600 -0.097 0.000 0.911 21 E CA -0.783 55.583 56.400 -0.058 0.000 0.767 21 E CB 1.163 30.819 29.700 -0.074 0.000 1.120 21 E HN 0.309 nan 8.360 nan 0.000 0.405 22 V N 4.482 124.339 119.914 -0.094 0.000 2.461 22 V HA 0.284 4.404 4.120 0.000 0.000 0.275 22 V C 0.160 176.040 176.094 -0.356 0.000 1.047 22 V CA -0.168 62.015 62.300 -0.195 0.000 0.955 22 V CB 1.126 33.003 31.823 0.090 0.000 0.988 22 V HN 0.714 nan 8.190 nan 0.000 0.471 23 E N 3.775 123.776 120.200 -0.331 0.000 2.343 23 E HA 0.461 4.811 4.350 0.000 0.000 0.270 23 E C -1.020 175.475 176.600 -0.174 0.000 0.895 23 E CA -0.989 55.214 56.400 -0.329 0.000 0.767 23 E CB 1.967 31.531 29.700 -0.227 0.000 1.248 23 E HN 0.574 nan 8.360 nan 0.000 0.440 24 K N 1.933 122.272 120.400 -0.102 0.000 2.312 24 K HA 0.209 4.529 4.320 0.000 0.000 0.287 24 K C -0.669 175.911 176.600 -0.033 0.000 1.062 24 K CA -0.508 55.782 56.287 0.004 0.000 0.934 24 K CB 1.345 33.894 32.500 0.082 0.000 1.027 24 K HN 0.289 nan 8.250 nan 0.000 0.478 25 V N 5.437 125.333 119.914 -0.030 0.000 2.441 25 V HA -0.061 4.059 4.120 0.000 0.000 0.279 25 V C 0.850 176.934 176.094 -0.017 0.000 0.990 25 V CA 0.457 62.742 62.300 -0.025 0.000 1.116 25 V CB -0.582 31.233 31.823 -0.014 0.000 0.977 25 V HN 0.608 nan 8.190 nan 0.000 0.470 26 R N 3.305 123.794 120.500 -0.019 0.000 2.390 26 R HA 0.268 4.608 4.340 0.000 0.000 0.291 26 R C 0.339 176.634 176.300 -0.008 0.000 1.070 26 R CA -0.317 55.775 56.100 -0.013 0.000 1.014 26 R CB 0.881 31.170 30.300 -0.017 0.000 1.007 26 R HN 0.662 nan 8.270 nan 0.000 0.466 27 S N 1.398 117.095 115.700 -0.004 0.000 2.481 27 S HA 0.081 4.551 4.470 0.000 0.000 0.282 27 S C 0.582 175.182 174.600 0.000 0.000 1.243 27 S CA -0.480 57.720 58.200 -0.000 0.000 1.078 27 S CB 0.982 64.183 63.200 0.001 0.000 0.916 27 S HN 0.702 nan 8.310 nan 0.000 0.495 28 G N 2.673 111.475 108.800 0.003 0.000 2.483 28 G HA2 0.266 4.226 3.960 0.000 0.000 0.248 28 G HA3 0.266 4.226 3.960 0.000 0.000 0.248 28 G C -0.020 174.883 174.900 0.005 0.000 1.248 28 G CA -0.587 44.515 45.100 0.003 0.000 0.838 28 G HN 0.641 nan 8.290 nan 0.000 0.566 29 R N 0.511 121.013 120.500 0.003 0.000 2.594 29 R HA 0.148 4.488 4.340 0.000 0.000 0.272 29 R C 0.480 176.784 176.300 0.006 0.000 1.074 29 R CA -0.110 55.992 56.100 0.003 0.000 1.105 29 R CB 0.484 30.784 30.300 0.001 0.000 1.008 29 R HN 0.615 nan 8.270 nan 0.000 0.472 30 Q N -0.111 119.693 119.800 0.007 0.000 2.260 30 Q HA 0.090 4.430 4.340 0.000 0.000 0.238 30 Q C 0.899 176.903 176.000 0.006 0.000 0.948 30 Q CA -0.042 55.766 55.803 0.009 0.000 0.895 30 Q CB 1.664 30.409 28.738 0.010 0.000 1.218 30 Q HN 0.764 nan 8.270 nan 0.000 0.470 31 T N -3.055 111.504 114.554 0.008 0.000 3.040 31 T HA 0.164 4.514 4.350 0.000 0.000 0.252 31 T C 1.225 175.925 174.700 -0.000 0.000 1.064 31 T CA 0.399 62.502 62.100 0.005 0.000 1.110 31 T CB 0.076 68.950 68.868 0.011 0.000 0.921 31 T HN 0.936 nan 8.240 nan 0.000 0.480 32 G N 1.614 110.414 108.800 -0.001 0.000 2.198 32 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 32 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 32 G C 0.460 175.350 174.900 -0.017 0.000 1.025 32 G CA 0.632 45.724 45.100 -0.014 0.000 0.769 32 G HN 0.563 nan 8.290 nan 0.000 0.507 33 M N -1.527 118.074 119.600 0.000 0.000 2.347 33 M HA 0.255 4.735 4.480 0.000 0.000 0.324 33 M C 0.858 177.176 176.300 0.031 0.000 1.028 33 M CA -0.167 55.137 55.300 0.007 0.000 0.988 33 M CB 0.619 33.226 32.600 0.011 0.000 1.528 33 M HN 0.028 nan 8.290 nan 0.000 0.550 34 K N -0.257 120.169 120.400 0.043 0.000 2.102 34 K HA 0.034 4.354 4.320 0.000 0.000 0.244 34 K C 0.334 177.009 176.600 0.126 0.000 1.021 34 K CA -0.152 56.194 56.287 0.098 0.000 0.913 34 K CB 0.399 32.965 32.500 0.109 0.000 1.062 34 K HN 0.157 nan 8.250 nan 0.000 0.485 35 W N 1.537 122.847 121.300 0.018 0.000 2.318 35 W HA -0.238 4.422 4.660 0.000 0.000 0.313 35 W C 1.471 178.011 176.519 0.035 0.000 1.221 35 W CA 1.377 58.736 57.345 0.023 0.000 1.266 35 W CB -0.259 29.219 29.460 0.029 0.000 1.150 35 W HN 0.588 nan 8.180 nan 0.000 0.496 36 I N 1.470 122.058 120.570 0.031 0.000 2.264 36 I HA -0.321 3.849 4.170 0.000 0.000 0.248 36 I C 1.999 177.963 176.117 -0.256 0.000 1.111 36 I CA 2.193 63.372 61.300 -0.202 0.000 1.382 36 I CB -0.725 37.345 38.000 0.116 0.000 1.060 36 I HN 0.049 nan 8.210 nan 0.000 0.418 37 D N -0.014 120.293 120.400 -0.155 0.000 2.144 37 D HA -0.164 4.476 4.640 0.000 0.000 0.200 37 D C 2.239 178.387 176.300 -0.254 0.000 0.978 37 D CA 1.061 54.959 54.000 -0.170 0.000 0.833 37 D CB -0.144 40.604 40.800 -0.087 0.000 0.961 37 D HN 0.439 nan 8.370 nan 0.000 0.470 38 R N 0.636 120.977 120.500 -0.265 0.000 2.090 38 R HA -0.057 4.283 4.340 0.000 0.000 0.228 38 R C 2.373 178.441 176.300 -0.387 0.000 1.110 38 R CA 0.569 56.510 56.100 -0.266 0.000 0.973 38 R CB -0.165 30.023 30.300 -0.187 0.000 0.869 38 R HN 0.215 nan 8.270 nan 0.000 0.440 39 Q N 0.909 120.348 119.800 -0.602 0.000 2.167 39 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 39 Q C 2.141 177.757 176.000 -0.640 0.000 0.970 39 Q CA 1.204 56.652 55.803 -0.591 0.000 0.855 39 Q CB 0.107 28.326 28.738 -0.864 0.000 0.911 39 Q HN 0.205 nan 8.270 nan 0.000 0.438 40 R N 0.332 120.277 120.500 -0.925 0.000 2.073 40 R HA -0.166 4.174 4.340 0.000 0.000 0.234 40 R C 1.893 177.724 176.300 -0.783 0.000 1.134 40 R CA 1.881 57.081 56.100 -1.500 0.000 0.952 40 R CB 0.018 29.748 30.300 -0.950 0.000 0.850 40 R HN 0.325 nan 8.270 nan 0.000 0.433 41 E N -0.207 119.714 120.200 -0.465 0.000 2.031 41 E HA -0.193 4.157 4.350 0.000 0.000 0.193 41 E C 2.288 178.753 176.600 -0.226 0.000 0.994 41 E CA 1.082 57.313 56.400 -0.282 0.000 0.800 41 E CB -0.105 29.475 29.700 -0.201 0.000 0.752 41 E HN 0.304 nan 8.360 nan 0.000 0.447 42 R N 0.694 121.064 120.500 -0.217 0.000 2.094 42 R HA -0.111 4.229 4.340 0.000 0.000 0.239 42 R C 1.656 177.896 176.300 -0.100 0.000 1.137 42 R CA 1.408 57.428 56.100 -0.134 0.000 0.943 42 R CB -0.284 29.949 30.300 -0.112 0.000 0.850 42 R HN 0.122 nan 8.270 nan 0.000 0.433 43 N N 0.157 118.788 118.700 -0.114 0.000 2.449 43 N HA 0.003 4.743 4.740 0.000 0.000 0.191 43 N C -0.568 174.952 175.510 0.018 0.000 1.161 43 N CA 0.411 53.463 53.050 0.004 0.000 0.863 43 N CB 0.594 39.183 38.487 0.171 0.000 0.980 43 N HN -0.034 nan 8.380 nan 0.000 0.458 44 S N -0.075 115.580 115.700 -0.075 0.000 2.420 44 S HA 0.681 5.151 4.470 0.000 0.000 0.313 44 S C 0.667 175.251 174.600 -0.027 0.000 1.079 44 S CA -0.803 57.375 58.200 -0.037 0.000 1.104 44 S CB 1.609 64.748 63.200 -0.102 0.000 0.969 44 S HN 0.365 nan 8.310 nan 0.000 0.471 45 G N 1.940 110.741 108.800 0.001 0.000 3.247 45 G HA2 0.619 4.579 3.960 0.000 0.000 0.199 45 G HA3 0.619 4.579 3.960 0.000 0.000 0.199 45 G C -0.529 174.372 174.900 0.003 0.000 1.172 45 G CA -0.917 44.181 45.100 -0.003 0.000 0.844 45 G HN 0.602 nan 8.290 nan 0.000 0.619 46 I N 1.862 122.434 120.570 0.003 0.000 2.710 46 I HA 0.354 4.524 4.170 0.000 0.000 0.286 46 I C 1.313 177.435 176.117 0.010 0.000 1.181 46 I CA 1.493 62.795 61.300 0.005 0.000 1.430 46 I CB 0.058 38.060 38.000 0.003 0.000 1.367 46 I HN 1.101 nan 8.210 nan 0.000 0.577 47 G N 5.143 113.949 108.800 0.009 0.000 2.642 47 G HA2 -0.309 3.651 3.960 0.000 0.000 0.231 47 G HA3 -0.309 3.651 3.960 0.000 0.000 0.231 47 G C -0.224 174.687 174.900 0.018 0.000 1.338 47 G CA -0.232 44.874 45.100 0.012 0.000 0.883 47 G HN 0.852 nan 8.290 nan 0.000 0.570 48 N N 0.783 119.494 118.700 0.018 0.000 2.395 48 N HA 0.290 5.030 4.740 0.000 0.000 0.246 48 N C 0.420 175.953 175.510 0.038 0.000 1.246 48 N CA 0.772 53.836 53.050 0.024 0.000 0.879 48 N CB 0.394 38.890 38.487 0.016 0.000 1.098 48 N HN 0.432 nan 8.380 nan 0.000 0.444 49 D N 2.302 122.736 120.400 0.056 0.000 2.559 49 D HA 0.202 4.842 4.640 0.000 0.000 0.234 49 D C 1.280 177.630 176.300 0.084 0.000 1.226 49 D CA 0.387 54.449 54.000 0.103 0.000 0.830 49 D CB -0.250 40.649 40.800 0.165 0.000 1.028 49 D HN 0.748 nan 8.370 nan 0.000 0.492 50 G N 3.262 112.073 108.800 0.019 0.000 2.622 50 G HA2 -0.467 3.493 3.960 0.000 0.000 0.307 50 G HA3 -0.467 3.493 3.960 0.000 0.000 0.307 50 G C 1.219 176.058 174.900 -0.101 0.000 1.226 50 G CA 0.940 46.016 45.100 -0.040 0.000 0.997 50 G HN 0.414 nan 8.290 nan 0.000 0.551 51 K N 0.141 120.394 120.400 -0.246 0.000 2.152 51 K HA 0.074 4.394 4.320 0.000 0.000 0.206 51 K C 2.252 178.650 176.600 -0.337 0.000 1.048 51 K CA 2.295 58.372 56.287 -0.349 0.000 0.933 51 K CB -0.333 31.855 32.500 -0.520 0.000 0.721 51 K HN 0.465 nan 8.250 nan 0.000 0.447 52 F N 1.438 121.376 119.950 -0.021 0.000 2.802 52 F HA 0.086 4.613 4.527 -0.000 0.000 0.300 52 F C 1.591 177.378 175.800 -0.021 0.000 1.168 52 F CA -0.022 57.961 58.000 -0.028 0.000 1.433 52 F CB 0.376 39.350 39.000 -0.043 0.000 1.115 52 F HN 0.011 nan 8.300 nan 0.000 0.582 53 S N -1.022 114.732 115.700 0.088 0.000 2.524 53 S HA 0.098 4.568 4.470 0.000 0.000 0.215 53 S C 0.732 175.348 174.600 0.028 0.000 0.986 53 S CA -0.244 57.990 58.200 0.057 0.000 0.911 53 S CB 0.099 63.322 63.200 0.038 0.000 0.805 53 S HN 0.142 nan 8.310 nan 0.000 0.501 54 K N 1.922 122.328 120.400 0.010 0.000 2.202 54 K HA 0.383 4.703 4.320 0.000 0.000 0.264 54 K C -0.270 176.339 176.600 0.014 0.000 1.010 54 K CA -0.259 56.028 56.287 -0.001 0.000 0.940 54 K CB 1.042 33.527 32.500 -0.024 0.000 0.983 54 K HN 0.097 nan 8.250 nan 0.000 0.475 55 V N -0.525 119.394 119.914 0.010 0.000 2.735 55 V HA 0.408 4.528 4.120 0.000 0.000 0.310 55 V C -2.426 173.673 176.094 0.009 0.000 1.061 55 V CA -2.400 59.908 62.300 0.013 0.000 0.913 55 V CB 0.849 32.679 31.823 0.012 0.000 1.005 55 V HN 0.648 nan 8.190 nan 0.000 0.428 56 P HA 0.171 nan 4.420 nan 0.000 0.262 56 P C 0.660 177.963 177.300 0.006 0.000 1.151 56 P CA 1.255 64.361 63.100 0.010 0.000 0.757 56 P CB 0.040 31.746 31.700 0.011 0.000 0.754 57 G N 1.911 110.713 108.800 0.005 0.000 2.570 57 G HA2 0.442 4.402 3.960 0.000 0.000 0.276 57 G HA3 0.442 4.402 3.960 0.000 0.000 0.276 57 G C 0.709 175.610 174.900 0.002 0.000 1.346 57 G CA -0.205 44.896 45.100 0.003 0.000 1.034 57 G HN 0.656 nan 8.290 nan 0.000 0.512 58 G N -1.594 107.207 108.800 0.002 0.000 2.580 58 G HA2 0.446 4.406 3.960 0.000 0.000 0.225 58 G HA3 0.446 4.406 3.960 0.000 0.000 0.225 58 G C -0.632 174.269 174.900 0.000 0.000 1.521 58 G CA -0.229 44.872 45.100 0.001 0.000 1.068 58 G HN 0.508 nan 8.290 nan 0.000 0.564 59 D N -0.935 119.464 120.400 -0.001 0.000 2.756 59 D HA 0.351 4.991 4.640 0.000 0.000 0.226 59 D C -0.741 175.557 176.300 -0.002 0.000 1.186 59 D CA -0.644 53.354 54.000 -0.002 0.000 0.845 59 D CB 2.529 43.327 40.800 -0.004 0.000 1.610 59 D HN 0.078 nan 8.370 nan 0.000 0.465 60 K N 1.974 122.372 120.400 -0.003 0.000 2.237 60 K HA 0.221 4.541 4.320 0.000 0.000 0.270 60 K C -1.275 175.323 176.600 -0.004 0.000 1.015 60 K CA -1.279 55.007 56.287 -0.002 0.000 0.949 60 K CB 0.570 33.069 32.500 -0.002 0.000 0.976 60 K HN 0.078 nan 8.250 nan 0.000 0.472 61 P HA -0.119 nan 4.420 nan 0.000 0.216 61 P C -0.469 176.827 177.300 -0.007 0.000 1.150 61 P CA 1.226 64.324 63.100 -0.003 0.000 0.843 61 P CB 0.294 31.994 31.700 -0.000 0.000 0.787 62 T N 1.023 115.573 114.554 -0.008 0.000 2.921 62 T HA 0.288 4.638 4.350 0.000 0.000 0.297 62 T C -0.361 174.326 174.700 -0.022 0.000 1.013 62 T CA -0.813 61.277 62.100 -0.015 0.000 0.990 62 T CB 2.087 70.950 68.868 -0.008 0.000 1.023 62 T HN -0.132 nan 8.240 nan 0.000 0.447 63 K N 2.521 122.898 120.400 -0.039 0.000 2.098 63 K HA 0.464 4.784 4.320 0.000 0.000 0.261 63 K C 0.192 176.742 176.600 -0.083 0.000 0.987 63 K CA -0.714 55.543 56.287 -0.050 0.000 0.916 63 K CB 1.633 34.101 32.500 -0.053 0.000 1.039 63 K HN 0.480 nan 8.250 nan 0.000 0.455 64 K N 0.894 121.244 120.400 -0.082 0.000 2.138 64 K HA 0.091 4.411 4.320 0.000 0.000 0.251 64 K C 0.257 176.721 176.600 -0.228 0.000 1.015 64 K CA -0.216 55.991 56.287 -0.133 0.000 0.917 64 K CB 0.353 32.816 32.500 -0.061 0.000 1.021 64 K HN 0.655 nan 8.250 nan 0.000 0.485 65 T N -1.117 113.181 114.554 -0.427 0.000 2.901 65 T HA 0.055 4.405 4.350 0.000 0.000 0.301 65 T C -0.241 174.305 174.700 -0.257 0.000 1.012 65 T CA -0.717 61.084 62.100 -0.498 0.000 1.135 65 T CB 0.751 68.978 68.868 -1.068 0.000 0.936 65 T HN 0.408 nan 8.240 nan 0.000 0.539 66 D N 2.926 123.226 120.400 -0.166 0.000 2.464 66 D HA 0.455 5.095 4.640 0.000 0.000 0.243 66 D C -0.684 175.583 176.300 -0.056 0.000 1.104 66 D CA -0.513 53.443 54.000 -0.072 0.000 0.883 66 D CB 0.017 40.787 40.800 -0.051 0.000 1.050 66 D HN 0.590 nan 8.370 nan 0.000 0.524 67 L N 1.780 122.983 121.223 -0.033 0.000 2.309 67 L HA 0.593 4.933 4.340 0.000 0.000 0.261 67 L C 0.170 176.967 176.870 -0.120 0.000 1.021 67 L CA -1.051 53.730 54.840 -0.098 0.000 0.823 67 L CB 2.279 44.225 42.059 -0.187 0.000 1.366 67 L HN -0.058 nan 8.230 nan 0.000 0.423 68 K N 0.892 121.139 120.400 -0.254 0.000 2.345 68 K HA 0.500 4.820 4.320 0.000 0.000 0.255 68 K C -1.831 174.534 176.600 -0.392 0.000 0.934 68 K CA -0.643 55.534 56.287 -0.184 0.000 0.801 68 K CB 1.954 34.395 32.500 -0.098 0.000 1.137 68 K HN 0.305 nan 8.250 nan 0.000 0.424 69 Y N 2.207 122.390 120.300 -0.196 0.000 2.491 69 Y HA 0.285 4.835 4.550 0.000 0.000 0.334 69 Y C 0.169 176.091 175.900 0.038 0.000 0.969 69 Y CA -0.781 57.197 58.100 -0.203 0.000 1.241 69 Y CB 0.898 38.968 38.460 -0.650 0.000 1.105 69 Y HN 0.179 nan 8.280 nan 0.000 0.503 70 R N 2.005 122.598 120.500 0.155 0.000 2.221 70 R HA 0.299 4.639 4.340 0.000 0.000 0.327 70 R C -0.356 175.977 176.300 0.055 0.000 1.033 70 R CA -0.555 55.623 56.100 0.130 0.000 0.887 70 R CB 1.158 31.462 30.300 0.006 0.000 1.057 70 R HN 0.739 nan 8.270 nan 0.000 0.455 71 C N 2.855 122.137 119.300 -0.030 0.000 2.653 71 C HA 0.178 4.638 4.460 0.000 0.000 0.421 71 C C 2.062 176.887 174.990 -0.275 0.000 1.334 71 C CA -0.075 58.668 59.018 -0.459 0.000 1.885 71 C CB -0.096 27.502 27.740 -0.237 0.000 2.645 71 C HN 0.995 nan 8.230 nan 0.000 0.601 72 G N 2.753 111.361 108.800 -0.319 0.000 2.421 72 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 72 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 72 G C 1.395 176.224 174.900 -0.118 0.000 1.143 72 G CA 1.085 46.083 45.100 -0.170 0.000 0.784 72 G HN 0.907 nan 8.290 nan 0.000 0.541 73 E N -0.333 119.793 120.200 -0.124 0.000 2.035 73 E HA -0.087 4.263 4.350 0.000 0.000 0.191 73 E C 2.598 179.159 176.600 -0.065 0.000 0.966 73 E CA 1.075 57.428 56.400 -0.078 0.000 0.823 73 E CB -0.292 29.369 29.700 -0.066 0.000 0.791 73 E HN 0.372 nan 8.360 nan 0.000 0.459 74 C N 0.136 119.397 119.300 -0.064 0.000 2.491 74 C HA 0.399 4.859 4.460 0.000 0.000 0.277 74 C C 1.792 176.752 174.990 -0.050 0.000 1.455 74 C CA 0.157 59.147 59.018 -0.047 0.000 1.758 74 C CB -1.285 26.435 27.740 -0.033 0.000 1.745 74 C HN 0.661 nan 8.230 nan 0.000 0.558 75 G N 0.824 109.589 108.800 -0.058 0.000 2.225 75 G HA2 -0.256 3.704 3.960 0.000 0.000 0.267 75 G HA3 -0.256 3.704 3.960 0.000 0.000 0.267 75 G C -0.104 174.777 174.900 -0.032 0.000 1.024 75 G CA 0.599 45.670 45.100 -0.048 0.000 0.784 75 G HN 0.775 nan 8.290 nan 0.000 0.507 76 K N -0.100 120.293 120.400 -0.013 0.000 2.123 76 K HA 0.751 5.071 4.320 0.000 0.000 0.259 76 K C 0.452 177.136 176.600 0.140 0.000 0.960 76 K CA -0.072 56.210 56.287 -0.008 0.000 0.872 76 K CB 1.788 34.187 32.500 -0.169 0.000 1.079 76 K HN 0.396 nan 8.250 nan 0.000 0.440 77 A N 2.153 125.057 122.820 0.140 0.000 2.294 77 A HA 0.504 4.824 4.320 0.000 0.000 0.330 77 A C -0.907 176.910 177.584 0.389 0.000 1.133 77 A CA -0.488 51.684 52.037 0.225 0.000 0.836 77 A CB 0.590 19.653 19.000 0.105 0.000 1.190 77 A HN 0.946 nan 8.150 nan 0.000 0.492 78 H N -0.175 119.057 119.070 0.271 0.000 2.996 78 H HA 0.605 5.161 4.556 0.000 0.000 0.368 78 H C -2.063 173.406 175.328 0.235 0.000 1.185 78 H CA -0.875 55.308 56.048 0.226 0.000 1.160 78 H CB 0.597 30.418 29.762 0.098 0.000 1.820 78 H HN 0.513 nan 8.280 nan 0.000 0.547 79 L N 2.179 123.516 121.223 0.190 0.000 2.360 79 L HA 0.617 4.957 4.340 0.000 0.000 0.271 79 L C 0.464 177.424 176.870 0.150 0.000 1.057 79 L CA -0.839 54.097 54.840 0.160 0.000 0.803 79 L CB 1.453 43.594 42.059 0.137 0.000 1.207 79 L HN 0.538 nan 8.230 nan 0.000 0.445 80 R N 0.215 120.811 120.500 0.160 0.000 2.867 80 R HA 0.316 4.656 4.340 0.000 0.000 0.268 80 R C -0.986 175.410 176.300 0.161 0.000 1.014 80 R CA -0.966 55.198 56.100 0.106 0.000 0.946 80 R CB 2.204 32.476 30.300 -0.046 0.000 1.208 80 R HN 0.543 nan 8.270 nan 0.000 0.477 81 E N 0.473 120.760 120.200 0.145 0.000 2.344 81 E HA 0.136 4.486 4.350 0.000 0.000 0.270 81 E C -0.223 176.525 176.600 0.246 0.000 1.021 81 E CA -0.154 56.338 56.400 0.154 0.000 0.887 81 E CB 0.834 30.608 29.700 0.124 0.000 0.997 81 E HN 0.691 nan 8.360 nan 0.000 0.429 82 G N 3.584 112.492 108.800 0.180 0.000 2.580 82 G HA2 0.371 4.331 3.960 0.000 0.000 0.278 82 G HA3 0.371 4.331 3.960 0.000 0.000 0.278 82 G C -1.329 173.729 174.900 0.264 0.000 1.212 82 G CA -0.558 44.625 45.100 0.139 0.000 0.939 82 G HN 0.705 nan 8.290 nan 0.000 0.513 83 W N -0.923 120.399 121.300 0.037 0.000 3.138 83 W HA 0.681 5.341 4.660 -0.000 0.000 0.331 83 W C -0.272 176.253 176.519 0.011 0.000 1.166 83 W CA -1.603 55.754 57.345 0.020 0.000 1.212 83 W CB 1.101 30.570 29.460 0.016 0.000 1.399 83 W HN 0.461 nan 8.180 nan 0.000 0.514 84 R N 2.344 122.916 120.500 0.121 0.000 2.502 84 R HA 0.413 4.753 4.340 0.000 0.000 0.292 84 R C -0.371 175.948 176.300 0.031 0.000 0.998 84 R CA 0.748 56.864 56.100 0.027 0.000 1.056 84 R CB 0.341 30.677 30.300 0.059 0.000 0.939 84 R HN 0.638 nan 8.270 nan 0.000 0.411 85 A N 1.935 124.708 122.820 -0.079 0.000 2.456 85 A HA 0.422 4.742 4.320 0.000 0.000 0.288 85 A C 0.771 178.315 177.584 -0.065 0.000 1.042 85 A CA -0.426 51.575 52.037 -0.059 0.000 0.738 85 A CB 1.646 20.544 19.000 -0.170 0.000 1.266 85 A HN 0.776 nan 8.150 nan 0.000 0.407 86 G N 0.888 109.672 108.800 -0.027 0.000 2.418 86 G HA2 0.077 4.037 3.960 0.000 0.000 0.217 86 G HA3 0.077 4.037 3.960 0.000 0.000 0.217 86 G C 0.812 175.684 174.900 -0.046 0.000 1.158 86 G CA 1.180 46.262 45.100 -0.030 0.000 0.771 86 G HN 0.808 nan 8.290 nan 0.000 0.545 87 R N -1.439 119.029 120.500 -0.054 0.000 2.668 87 R HA 0.564 4.904 4.340 0.000 0.000 0.272 87 R C -2.327 173.910 176.300 -0.105 0.000 1.019 87 R CA -0.823 55.234 56.100 -0.070 0.000 0.894 87 R CB 1.657 31.928 30.300 -0.048 0.000 1.228 87 R HN 0.107 nan 8.270 nan 0.000 0.460 88 L N 2.645 123.774 121.223 -0.157 0.000 2.404 88 L HA 0.460 4.800 4.340 0.000 0.000 0.272 88 L C -1.346 175.306 176.870 -0.362 0.000 0.980 88 L CA -0.039 54.641 54.840 -0.267 0.000 0.836 88 L CB 1.843 43.691 42.059 -0.352 0.000 1.238 88 L HN 0.618 nan 8.230 nan 0.000 0.408 89 E N 4.513 124.511 120.200 -0.337 0.000 2.187 89 E HA 0.425 4.775 4.350 0.000 0.000 0.268 89 E C -1.302 175.100 176.600 -0.331 0.000 0.896 89 E CA -0.612 55.628 56.400 -0.266 0.000 0.766 89 E CB 1.780 31.429 29.700 -0.086 0.000 1.142 89 E HN 0.332 nan 8.360 nan 0.000 0.408 90 F N 1.194 121.159 119.950 0.026 0.000 2.371 90 F HA 0.184 4.711 4.527 -0.000 0.000 0.329 90 F C 0.904 176.727 175.800 0.038 0.000 1.107 90 F CA -0.545 57.478 58.000 0.039 0.000 1.137 90 F CB 0.767 39.787 39.000 0.034 0.000 1.214 90 F HN 0.179 nan 8.300 nan 0.000 0.536 91 Q N 2.572 122.514 119.800 0.236 0.000 2.430 91 Q HA 0.363 4.703 4.340 0.000 0.000 0.245 91 Q C -0.685 175.399 176.000 0.140 0.000 1.021 91 Q CA -0.457 55.434 55.803 0.146 0.000 0.867 91 Q CB 1.333 30.135 28.738 0.106 0.000 1.210 91 Q HN 0.710 nan 8.270 nan 0.000 0.487 92 E N 0.000 120.267 120.200 0.111 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 29.742 29.700 0.070 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440