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 3d5g_1_A DATA FIRST_RESID 2 DATA SEQUENCE DPALADVcRT KLPSQAQDTL ALIAKNGPYP YNRDGVVFEN RESRLPKKGN DATA SEQUENCE GYYHEFTVVT PGSNDRGTRR VVTGGYGEQY WSPDHYATFQ EIDPRc 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.306 176.300 0.011 0.000 2.045 2 D CA 0.000 54.000 54.000 0.000 0.000 0.868 2 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 3 P HA 0.380 nan 4.420 nan 0.000 0.271 3 P C -0.757 176.566 177.300 0.038 0.000 1.238 3 P CA -0.458 62.656 63.100 0.022 0.000 0.794 3 P CB 0.178 31.892 31.700 0.023 0.000 0.959 4 A N 1.431 124.278 122.820 0.044 0.000 2.396 4 A HA 0.441 4.754 4.320 -0.012 0.000 0.279 4 A C 0.047 177.677 177.584 0.077 0.000 1.165 4 A CA -0.409 51.662 52.037 0.056 0.000 0.824 4 A CB -0.636 18.392 19.000 0.047 0.000 1.100 4 A HN 0.474 nan 8.150 nan 0.000 0.516 5 L N 2.626 123.907 121.223 0.097 0.000 2.341 5 L HA 0.606 4.939 4.340 -0.012 0.000 0.278 5 L C 0.720 177.667 176.870 0.128 0.000 1.005 5 L CA -0.672 54.248 54.840 0.134 0.000 0.818 5 L CB 1.829 43.998 42.059 0.183 0.000 1.259 5 L HN 0.787 nan 8.230 nan 0.000 0.418 6 A N 2.293 125.191 122.820 0.129 0.000 2.406 6 A HA 0.276 4.589 4.320 -0.012 0.000 0.243 6 A C -0.394 177.270 177.584 0.134 0.000 1.082 6 A CA -0.349 51.757 52.037 0.115 0.000 0.786 6 A CB 0.152 19.218 19.000 0.109 0.000 1.029 6 A HN 0.696 nan 8.150 nan 0.000 0.495 7 D N -0.141 120.321 120.400 0.102 0.000 2.225 7 D HA 0.452 5.085 4.640 -0.012 0.000 0.249 7 D C -0.863 175.487 176.300 0.085 0.000 1.052 7 D CA 0.064 54.118 54.000 0.090 0.000 0.909 7 D CB 1.913 42.749 40.800 0.059 0.000 1.186 7 D HN 0.258 nan 8.370 nan 0.000 0.431 8 V N 1.567 121.526 119.914 0.076 0.000 2.760 8 V HA 0.213 4.326 4.120 -0.012 0.000 0.309 8 V C -0.616 175.480 176.094 0.004 0.000 1.077 8 V CA -0.681 61.646 62.300 0.044 0.000 0.910 8 V CB 1.747 33.607 31.823 0.061 0.000 1.008 8 V HN 0.726 nan 8.190 nan 0.000 0.424 9 c N 6.316 124.907 118.600 -0.016 0.000 2.648 9 c HA 0.237 4.800 4.570 -0.012 0.000 0.419 9 c C 2.069 176.125 174.090 -0.056 0.000 1.352 9 c CA -0.190 56.123 56.329 -0.028 0.000 1.816 9 c CB 0.303 42.797 42.510 -0.027 0.000 2.598 9 c HN 1.042 nan 8.230 nan 0.000 0.598 10 R N 1.906 122.375 120.500 -0.053 0.000 2.103 10 R HA -0.148 4.185 4.340 -0.012 0.000 0.242 10 R C 2.192 178.438 176.300 -0.090 0.000 1.142 10 R CA 2.615 58.670 56.100 -0.074 0.000 0.960 10 R CB -0.946 29.323 30.300 -0.052 0.000 0.858 10 R HN 0.957 nan 8.270 nan 0.000 0.439 11 T N -1.240 113.274 114.554 -0.066 0.000 3.051 11 T HA -0.005 4.338 4.350 -0.012 0.000 0.269 11 T C 1.455 176.108 174.700 -0.079 0.000 1.127 11 T CA 0.745 62.806 62.100 -0.065 0.000 1.107 11 T CB 0.023 68.865 68.868 -0.044 0.000 0.898 11 T HN 0.059 nan 8.240 nan 0.000 0.517 12 K N 0.500 120.845 120.400 -0.091 0.000 2.393 12 K HA 0.371 4.683 4.320 -0.012 0.000 0.193 12 K C 0.780 177.285 176.600 -0.159 0.000 1.026 12 K CA -0.092 56.137 56.287 -0.096 0.000 1.064 12 K CB -0.134 32.325 32.500 -0.068 0.000 0.833 12 K HN 0.457 nan 8.250 nan 0.000 0.521 13 L N 2.274 123.356 121.223 -0.234 0.000 2.464 13 L HA 0.110 4.443 4.340 -0.012 0.000 0.264 13 L C -1.984 174.701 176.870 -0.308 0.000 1.199 13 L CA -1.850 52.747 54.840 -0.406 0.000 0.818 13 L CB -0.249 41.503 42.059 -0.512 0.000 1.102 13 L HN -0.159 nan 8.230 nan 0.000 0.473 14 P HA -0.076 nan 4.420 nan 0.000 0.264 14 P C 0.542 177.752 177.300 -0.151 0.000 1.179 14 P CA 0.151 63.133 63.100 -0.197 0.000 0.763 14 P CB 0.565 32.167 31.700 -0.163 0.000 0.806 15 S N 2.137 117.790 115.700 -0.079 0.000 2.380 15 S HA -0.309 4.154 4.470 -0.012 0.000 0.229 15 S C 1.644 176.227 174.600 -0.029 0.000 1.043 15 S CA 1.314 59.486 58.200 -0.048 0.000 1.038 15 S CB -0.875 62.312 63.200 -0.023 0.000 0.872 15 S HN 0.429 nan 8.310 nan 0.000 0.456 16 Q N 1.090 120.888 119.800 -0.005 0.000 2.167 16 Q HA 0.112 4.445 4.340 -0.012 0.000 0.202 16 Q C 2.647 178.675 176.000 0.048 0.000 0.970 16 Q CA 1.426 57.254 55.803 0.042 0.000 0.855 16 Q CB -0.793 27.997 28.738 0.085 0.000 0.911 16 Q HN 0.776 nan 8.270 nan 0.000 0.438 17 A N 0.968 123.775 122.820 -0.023 0.000 1.873 17 A HA -0.212 4.101 4.320 -0.012 0.000 0.215 17 A C 2.059 179.622 177.584 -0.036 0.000 1.186 17 A CA 1.323 53.334 52.037 -0.043 0.000 0.616 17 A CB -0.456 18.288 19.000 -0.426 0.000 0.823 17 A HN 0.374 nan 8.150 nan 0.000 0.442 18 Q N -0.326 119.427 119.800 -0.078 0.000 2.124 18 Q HA -0.192 4.141 4.340 -0.012 0.000 0.202 18 Q C 1.458 177.451 176.000 -0.011 0.000 0.977 18 Q CA 1.392 57.164 55.803 -0.052 0.000 0.850 18 Q CB -0.286 28.413 28.738 -0.065 0.000 0.901 18 Q HN 0.591 nan 8.270 nan 0.000 0.429 19 D N 0.087 120.492 120.400 0.007 0.000 2.104 19 D HA -0.133 4.500 4.640 -0.012 0.000 0.194 19 D C 1.884 178.216 176.300 0.054 0.000 0.994 19 D CA 1.613 55.630 54.000 0.028 0.000 0.830 19 D CB -0.353 40.474 40.800 0.045 0.000 0.959 19 D HN 0.198 nan 8.370 nan 0.000 0.452 20 T N 1.297 115.904 114.554 0.087 0.000 2.746 20 T HA -0.070 4.273 4.350 -0.012 0.000 0.267 20 T C 2.247 176.981 174.700 0.057 0.000 1.039 20 T CA 0.518 62.693 62.100 0.126 0.000 1.142 20 T CB -0.292 68.689 68.868 0.190 0.000 0.866 20 T HN 0.130 nan 8.240 nan 0.000 0.444 21 L N 0.775 122.015 121.223 0.029 0.000 2.079 21 L HA -0.126 4.207 4.340 -0.012 0.000 0.210 21 L C 3.027 179.882 176.870 -0.025 0.000 1.081 21 L CA 1.308 56.142 54.840 -0.010 0.000 0.752 21 L CB -0.681 41.372 42.059 -0.009 0.000 0.896 21 L HN 0.256 nan 8.230 nan 0.000 0.433 22 A N -0.324 122.489 122.820 -0.013 0.000 1.969 22 A HA -0.108 4.205 4.320 -0.012 0.000 0.218 22 A C 2.275 179.842 177.584 -0.030 0.000 1.169 22 A CA 1.100 53.123 52.037 -0.022 0.000 0.635 22 A CB -0.470 18.520 19.000 -0.017 0.000 0.810 22 A HN 0.341 nan 8.150 nan 0.000 0.445 23 L N -0.578 120.640 121.223 -0.007 0.000 2.072 23 L HA -0.127 4.206 4.340 -0.012 0.000 0.205 23 L C 2.434 179.283 176.870 -0.035 0.000 1.079 23 L CA 1.052 55.873 54.840 -0.032 0.000 0.752 23 L CB -0.393 41.701 42.059 0.059 0.000 0.906 23 L HN 0.392 nan 8.230 nan 0.000 0.436 24 I N -0.074 120.503 120.570 0.011 0.000 2.151 24 I HA -0.336 3.826 4.170 -0.012 0.000 0.243 24 I C 2.746 178.819 176.117 -0.074 0.000 1.080 24 I CA 1.388 62.624 61.300 -0.106 0.000 1.339 24 I CB -0.463 37.312 38.000 -0.376 0.000 1.039 24 I HN 0.222 nan 8.210 nan 0.000 0.409 25 A N 0.458 123.237 122.820 -0.068 0.000 1.972 25 A HA -0.199 4.114 4.320 -0.012 0.000 0.219 25 A C 2.194 179.748 177.584 -0.050 0.000 1.169 25 A CA 1.532 53.538 52.037 -0.051 0.000 0.635 25 A CB -0.385 18.589 19.000 -0.042 0.000 0.810 25 A HN 0.369 nan 8.150 nan 0.000 0.446 26 K N -1.177 119.182 120.400 -0.068 0.000 2.444 26 K HA 0.007 4.319 4.320 -0.012 0.000 0.193 26 K C 0.373 176.908 176.600 -0.108 0.000 1.024 26 K CA 0.351 56.587 56.287 -0.084 0.000 1.077 26 K CB 0.071 32.512 32.500 -0.098 0.000 0.833 26 K HN 0.448 nan 8.250 nan 0.000 0.517 27 N N 0.611 119.254 118.700 -0.095 0.000 2.740 27 N HA -0.197 4.536 4.740 -0.012 0.000 0.248 27 N C 0.010 175.322 175.510 -0.330 0.000 1.062 27 N CA 1.012 54.016 53.050 -0.076 0.000 0.704 27 N CB -1.344 37.135 38.487 -0.014 0.000 0.968 27 N HN 0.505 nan 8.380 nan 0.000 0.547 28 G N -1.376 106.987 108.800 -0.729 0.000 2.553 28 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.242 28 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.242 28 G C -2.433 172.209 174.900 -0.430 0.000 1.277 28 G CA -0.287 44.167 45.100 -1.075 0.000 0.910 28 G HN 0.477 nan 8.290 nan 0.000 0.576 29 P HA 0.427 nan 4.420 nan 0.000 0.266 29 P C -0.545 176.586 177.300 -0.282 0.000 1.195 29 P CA 0.264 63.205 63.100 -0.264 0.000 0.768 29 P CB 0.119 31.758 31.700 -0.101 0.000 0.838 30 Y N 2.681 123.021 120.300 0.067 0.000 2.376 30 Y HA 0.276 4.819 4.550 -0.011 0.000 0.325 30 Y C -0.626 175.290 175.900 0.027 0.000 1.199 30 Y CA -1.702 56.455 58.100 0.094 0.000 1.206 30 Y CB 0.451 39.027 38.460 0.193 0.000 1.229 30 Y HN 0.410 nan 8.280 nan 0.000 0.480 31 P HA -0.057 nan 4.420 nan 0.000 0.231 31 P C -0.933 176.148 177.300 -0.366 0.000 1.168 31 P CA 1.201 64.185 63.100 -0.193 0.000 0.779 31 P CB 0.370 31.840 31.700 -0.384 0.000 0.844 32 Y N -0.605 119.788 120.300 0.156 0.000 2.485 32 Y HA 0.288 4.831 4.550 -0.012 0.000 0.345 32 Y C 1.564 177.521 175.900 0.094 0.000 0.998 32 Y CA -0.846 57.316 58.100 0.104 0.000 1.059 32 Y CB 0.819 39.330 38.460 0.084 0.000 1.234 32 Y HN -0.321 nan 8.280 nan 0.000 0.461 33 N N 0.391 119.225 118.700 0.223 0.000 2.205 33 N HA -0.120 4.612 4.740 -0.012 0.000 0.186 33 N C 1.132 176.709 175.510 0.112 0.000 1.015 33 N CA 1.126 54.262 53.050 0.143 0.000 0.862 33 N CB -0.014 38.538 38.487 0.109 0.000 0.986 33 N HN 0.491 nan 8.380 nan 0.000 0.429 34 R N 0.447 121.017 120.500 0.115 0.000 2.310 34 R HA 0.063 4.396 4.340 -0.012 0.000 0.202 34 R C -0.597 175.683 176.300 -0.032 0.000 0.933 34 R CA 0.021 56.146 56.100 0.043 0.000 1.054 34 R CB 0.128 30.452 30.300 0.039 0.000 0.985 34 R HN 0.240 nan 8.270 nan 0.000 0.489 35 D N 0.555 120.953 120.400 -0.003 0.000 2.450 35 D HA 0.064 4.696 4.640 -0.012 0.000 0.247 35 D C 1.221 177.255 176.300 -0.444 0.000 1.162 35 D CA 1.157 55.031 54.000 -0.210 0.000 0.879 35 D CB 1.045 41.813 40.800 -0.053 0.000 1.163 35 D HN 0.379 nan 8.370 nan 0.000 0.472 36 G N 1.361 109.583 108.800 -0.965 0.000 2.175 36 G HA2 -0.259 3.694 3.960 -0.012 0.000 0.244 36 G HA3 -0.259 3.694 3.960 -0.012 0.000 0.244 36 G C 0.424 175.174 174.900 -0.250 0.000 0.982 36 G CA 0.062 44.687 45.100 -0.793 0.000 0.641 36 G HN 0.519 nan 8.290 nan 0.000 0.527 37 V N 1.425 121.227 119.914 -0.185 0.000 2.740 37 V HA 0.314 4.427 4.120 -0.012 0.000 0.303 37 V C 1.732 177.827 176.094 0.001 0.000 1.054 37 V CA -0.244 62.038 62.300 -0.032 0.000 1.106 37 V CB 1.549 33.355 31.823 -0.028 0.000 0.957 37 V HN 0.348 nan 8.190 nan 0.000 0.486 38 V N 4.987 124.895 119.914 -0.010 0.000 2.720 38 V HA -0.072 4.040 4.120 -0.012 0.000 0.307 38 V C -0.097 175.944 176.094 -0.089 0.000 1.071 38 V CA 0.629 62.806 62.300 -0.204 0.000 1.199 38 V CB -0.164 31.539 31.823 -0.200 0.000 0.900 38 V HN 0.680 nan 8.190 nan 0.000 0.494 39 F N 3.960 123.761 119.950 -0.249 0.000 2.411 39 F HA 0.373 4.898 4.527 -0.003 0.000 0.352 39 F C 1.087 176.775 175.800 -0.186 0.000 1.123 39 F CA -0.373 57.463 58.000 -0.274 0.000 1.044 39 F CB 1.230 40.020 39.000 -0.349 0.000 1.135 39 F HN 0.647 nan 8.300 nan 0.000 0.461 40 E N 2.752 122.453 120.200 -0.831 0.000 2.478 40 E HA -0.102 4.240 4.350 -0.012 0.000 0.194 40 E C 0.236 176.378 176.600 -0.763 0.000 1.045 40 E CA 0.141 56.181 56.400 -0.601 0.000 0.868 40 E CB -0.025 29.453 29.700 -0.370 0.000 0.885 40 E HN 0.739 nan 8.360 nan 0.000 0.505 41 N N 1.264 119.030 118.700 -1.555 0.000 2.740 41 N HA -0.217 4.515 4.740 -0.012 0.000 0.248 41 N C 0.354 175.596 175.510 -0.447 0.000 1.062 41 N CA 0.294 52.755 53.050 -0.981 0.000 0.704 41 N CB -0.543 37.613 38.487 -0.553 0.000 0.968 41 N HN 0.087 nan 8.380 nan 0.000 0.547 42 R N 0.143 120.402 120.500 -0.401 0.000 2.189 42 R HA -0.029 4.303 4.340 -0.012 0.000 0.223 42 R C 0.592 176.827 176.300 -0.108 0.000 1.092 42 R CA 1.008 56.986 56.100 -0.204 0.000 0.989 42 R CB 0.057 30.260 30.300 -0.163 0.000 0.876 42 R HN 0.516 nan 8.270 nan 0.000 0.457 43 E N 0.037 120.196 120.200 -0.068 0.000 2.465 43 E HA 0.080 4.423 4.350 -0.012 0.000 0.191 43 E C 0.167 176.757 176.600 -0.018 0.000 1.053 43 E CA -0.046 56.349 56.400 -0.009 0.000 0.869 43 E CB 0.128 29.859 29.700 0.053 0.000 0.977 43 E HN -0.039 nan 8.360 nan 0.000 0.483 44 S N 0.768 116.429 115.700 -0.065 0.000 3.533 44 S HA -0.267 4.196 4.470 -0.012 0.000 0.347 44 S C 1.137 175.705 174.600 -0.053 0.000 1.101 44 S CA 1.012 59.169 58.200 -0.072 0.000 1.009 44 S CB -1.345 61.823 63.200 -0.052 0.000 0.916 44 S HN 0.417 nan 8.310 nan 0.000 0.496 45 R N -0.354 120.134 120.500 -0.020 0.000 2.148 45 R HA 0.155 4.488 4.340 -0.012 0.000 0.223 45 R C 0.923 177.129 176.300 -0.156 0.000 1.088 45 R CA 0.790 56.906 56.100 0.026 0.000 0.985 45 R CB -0.032 30.426 30.300 0.263 0.000 0.880 45 R HN 0.467 nan 8.270 nan 0.000 0.451 46 L N 0.986 121.973 121.223 -0.394 0.000 2.387 46 L HA 0.367 4.699 4.340 -0.012 0.000 0.266 46 L C -2.192 174.535 176.870 -0.239 0.000 1.059 46 L CA -2.651 51.852 54.840 -0.562 0.000 0.801 46 L CB 0.699 42.059 42.059 -1.166 0.000 1.223 46 L HN -0.279 nan 8.230 nan 0.000 0.456 47 P HA -0.034 nan 4.420 nan 0.000 0.263 47 P C -1.073 176.230 177.300 0.005 0.000 1.175 47 P CA 0.249 63.346 63.100 -0.005 0.000 0.761 47 P CB 0.250 31.985 31.700 0.058 0.000 0.794 48 K N 4.002 124.376 120.400 -0.042 0.000 2.379 48 K HA 0.205 4.518 4.320 -0.012 0.000 0.284 48 K C 0.450 176.973 176.600 -0.129 0.000 1.044 48 K CA 0.044 56.296 56.287 -0.058 0.000 0.974 48 K CB 0.427 32.892 32.500 -0.058 0.000 0.962 48 K HN 0.340 nan 8.250 nan 0.000 0.474 49 K N 0.579 120.880 120.400 -0.166 0.000 2.430 49 K HA 0.382 4.694 4.320 -0.012 0.000 0.268 49 K C 0.081 176.585 176.600 -0.160 0.000 1.043 49 K CA -0.898 55.192 56.287 -0.329 0.000 0.899 49 K CB 1.220 33.125 32.500 -0.991 0.000 1.472 49 K HN 0.702 nan 8.250 nan 0.000 0.451 50 G N 0.599 109.334 108.800 -0.108 0.000 2.616 50 G HA2 0.114 4.067 3.960 -0.012 0.000 0.268 50 G HA3 0.114 4.067 3.960 -0.012 0.000 0.268 50 G C -0.152 174.744 174.900 -0.008 0.000 1.213 50 G CA -0.331 44.752 45.100 -0.029 0.000 0.926 50 G HN 0.376 nan 8.290 nan 0.000 0.523 51 N N -0.357 118.334 118.700 -0.014 0.000 2.412 51 N HA 0.338 5.071 4.740 -0.012 0.000 0.254 51 N C 1.262 176.763 175.510 -0.016 0.000 1.232 51 N CA 1.320 54.355 53.050 -0.026 0.000 0.880 51 N CB 0.894 39.362 38.487 -0.032 0.000 1.076 51 N HN 1.094 nan 8.380 nan 0.000 0.458 52 G N 0.744 109.513 108.800 -0.052 0.000 2.148 52 G HA2 -0.367 3.586 3.960 -0.012 0.000 0.254 52 G HA3 -0.367 3.586 3.960 -0.012 0.000 0.254 52 G C 0.700 175.538 174.900 -0.104 0.000 0.981 52 G CA 0.562 45.603 45.100 -0.098 0.000 0.670 52 G HN 0.679 nan 8.290 nan 0.000 0.528 53 Y N -0.050 120.115 120.300 -0.224 0.000 2.242 53 Y HA 0.287 4.828 4.550 -0.016 0.000 0.291 53 Y C 1.284 176.972 175.900 -0.354 0.000 1.137 53 Y CA 1.496 59.398 58.100 -0.331 0.000 1.181 53 Y CB 0.080 38.212 38.460 -0.547 0.000 0.989 53 Y HN 0.380 nan 8.280 nan 0.000 0.527 54 Y N 0.163 120.484 120.300 0.034 0.000 2.420 54 Y HA 0.424 4.965 4.550 -0.015 0.000 0.334 54 Y C -0.217 175.533 175.900 -0.251 0.000 1.094 54 Y CA -0.978 57.157 58.100 0.059 0.000 1.126 54 Y CB 1.034 39.611 38.460 0.195 0.000 1.217 54 Y HN -0.091 nan 8.280 nan 0.000 0.462 55 H N 0.705 119.960 119.070 0.309 0.000 2.821 55 H HA 0.330 4.880 4.556 -0.010 0.000 0.373 55 H C -1.230 174.133 175.328 0.058 0.000 1.165 55 H CA -1.131 54.985 56.048 0.114 0.000 1.154 55 H CB 2.476 32.250 29.762 0.020 0.000 1.765 55 H HN 0.656 nan 8.280 nan 0.000 0.549 56 E N 1.253 121.383 120.200 -0.116 0.000 2.227 56 E HA 0.558 4.901 4.350 -0.012 0.000 0.268 56 E C -1.564 174.691 176.600 -0.575 0.000 0.907 56 E CA -0.688 55.632 56.400 -0.134 0.000 0.786 56 E CB 1.464 31.161 29.700 -0.006 0.000 1.191 56 E HN 0.292 nan 8.360 nan 0.000 0.411 57 F N 0.405 120.398 119.950 0.071 0.000 2.569 57 F HA 0.388 4.909 4.527 -0.010 0.000 0.312 57 F C -0.137 175.706 175.800 0.073 0.000 1.109 57 F CA -1.101 56.915 58.000 0.026 0.000 0.919 57 F CB 2.540 41.542 39.000 0.003 0.000 1.211 57 F HN 0.296 nan 8.300 nan 0.000 0.446 58 T N 2.538 117.215 114.554 0.205 0.000 2.916 58 T HA 0.294 4.637 4.350 -0.012 0.000 0.303 58 T C -0.103 174.738 174.700 0.235 0.000 1.025 58 T CA -0.310 61.864 62.100 0.123 0.000 1.142 58 T CB 0.817 69.661 68.868 -0.040 0.000 0.947 58 T HN 0.281 nan 8.240 nan 0.000 0.544 59 V N 4.795 124.824 119.914 0.191 0.000 2.350 59 V HA 0.175 4.288 4.120 -0.012 0.000 0.276 59 V C 0.483 176.694 176.094 0.195 0.000 1.028 59 V CA -0.769 61.676 62.300 0.241 0.000 0.860 59 V CB 1.284 33.320 31.823 0.355 0.000 0.990 59 V HN 0.738 nan 8.190 nan 0.000 0.453 60 V N 4.849 124.897 119.914 0.223 0.000 2.673 60 V HA 0.089 4.202 4.120 -0.012 0.000 0.303 60 V C 0.765 176.949 176.094 0.150 0.000 1.046 60 V CA 0.498 62.929 62.300 0.220 0.000 1.126 60 V CB 1.085 33.040 31.823 0.221 0.000 0.934 60 V HN 0.953 nan 8.190 nan 0.000 0.487 61 T N 7.991 122.618 114.554 0.122 0.000 2.809 61 T HA 0.308 4.651 4.350 -0.012 0.000 0.296 61 T C -1.247 173.501 174.700 0.080 0.000 1.015 61 T CA -0.784 61.368 62.100 0.087 0.000 0.954 61 T CB 1.700 70.600 68.868 0.053 0.000 0.950 61 T HN 0.645 nan 8.240 nan 0.000 0.450 62 P HA -0.095 nan 4.420 nan 0.000 0.217 62 P C 1.880 179.207 177.300 0.045 0.000 1.150 62 P CA 1.084 64.218 63.100 0.057 0.000 0.832 62 P CB -0.173 31.555 31.700 0.046 0.000 0.787 63 G N 0.478 109.301 108.800 0.038 0.000 3.437 63 G HA2 -0.363 3.590 3.960 -0.012 0.000 0.238 63 G HA3 -0.363 3.590 3.960 -0.012 0.000 0.238 63 G C 0.905 175.817 174.900 0.021 0.000 1.054 63 G CA 1.947 47.063 45.100 0.026 0.000 0.704 63 G HN 0.740 nan 8.290 nan 0.000 0.713 64 S N -2.280 113.436 115.700 0.026 0.000 3.211 64 S HA 0.380 4.843 4.470 -0.012 0.000 0.320 64 S C 0.559 175.181 174.600 0.036 0.000 1.225 64 S CA 0.362 58.576 58.200 0.024 0.000 1.044 64 S CB 0.120 63.328 63.200 0.013 0.000 1.410 64 S HN 0.144 nan 8.310 nan 0.000 0.640 65 N N 1.092 119.812 118.700 0.034 0.000 2.392 65 N HA 0.222 4.955 4.740 -0.012 0.000 0.177 65 N C -0.148 175.396 175.510 0.057 0.000 1.066 65 N CA 0.046 53.124 53.050 0.047 0.000 0.895 65 N CB -0.171 38.338 38.487 0.036 0.000 0.988 65 N HN 0.588 nan 8.380 nan 0.000 0.457 66 D N 1.171 121.591 120.400 0.034 0.000 2.443 66 D HA -0.079 4.553 4.640 -0.012 0.000 0.234 66 D C 1.200 177.516 176.300 0.026 0.000 1.172 66 D CA 0.180 54.190 54.000 0.016 0.000 0.878 66 D CB 0.834 41.626 40.800 -0.013 0.000 1.204 66 D HN 0.075 nan 8.370 nan 0.000 0.453 67 R N 1.807 122.294 120.500 -0.021 0.000 2.096 67 R HA -0.052 4.281 4.340 -0.012 0.000 0.235 67 R C 1.185 177.396 176.300 -0.148 0.000 1.127 67 R CA 1.555 57.561 56.100 -0.156 0.000 0.968 67 R CB -0.475 29.648 30.300 -0.295 0.000 0.861 67 R HN 0.694 nan 8.270 nan 0.000 0.440 68 G N -1.881 106.853 108.800 -0.110 0.000 2.698 68 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.225 68 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.225 68 G C 0.339 175.162 174.900 -0.128 0.000 1.345 68 G CA 0.070 45.113 45.100 -0.094 0.000 0.871 68 G HN 0.355 nan 8.290 nan 0.000 0.540 69 T N -2.238 112.239 114.554 -0.129 0.000 3.054 69 T HA 0.399 4.742 4.350 -0.012 0.000 0.255 69 T C 0.920 175.478 174.700 -0.237 0.000 1.035 69 T CA 0.616 62.616 62.100 -0.168 0.000 0.941 69 T CB 0.154 68.914 68.868 -0.180 0.000 1.026 69 T HN 0.714 nan 8.240 nan 0.000 0.533 70 R N 1.480 121.872 120.500 -0.181 0.000 2.349 70 R HA 0.715 5.048 4.340 -0.012 0.000 0.299 70 R C -0.239 175.970 176.300 -0.152 0.000 1.027 70 R CA -0.674 55.289 56.100 -0.228 0.000 0.958 70 R CB 0.732 31.032 30.300 0.001 0.000 1.047 70 R HN 0.072 nan 8.270 nan 0.000 0.468 71 R N 1.372 121.730 120.500 -0.236 0.000 2.668 71 R HA 0.421 4.754 4.340 -0.012 0.000 0.272 71 R C -1.280 175.116 176.300 0.160 0.000 1.019 71 R CA -0.980 55.096 56.100 -0.041 0.000 0.894 71 R CB 2.059 32.253 30.300 -0.176 0.000 1.228 71 R HN 0.306 nan 8.270 nan 0.000 0.460 72 V N 1.957 122.060 119.914 0.314 0.000 2.483 72 V HA 0.480 4.593 4.120 -0.012 0.000 0.295 72 V C -0.162 176.176 176.094 0.408 0.000 1.035 72 V CA -0.785 61.751 62.300 0.393 0.000 0.896 72 V CB 2.151 34.191 31.823 0.361 0.000 0.986 72 V HN 0.405 nan 8.190 nan 0.000 0.447 73 V N 3.755 123.914 119.914 0.408 0.000 2.495 73 V HA 0.558 4.671 4.120 -0.012 0.000 0.298 73 V C 0.288 176.681 176.094 0.499 0.000 1.031 73 V CA -0.461 62.062 62.300 0.371 0.000 0.871 73 V CB 2.175 34.047 31.823 0.081 0.000 0.988 73 V HN 1.037 nan 8.190 nan 0.000 0.432 74 T N 1.693 116.563 114.554 0.527 0.000 2.929 74 T HA 0.794 5.137 4.350 -0.012 0.000 0.284 74 T C 0.223 175.246 174.700 0.539 0.000 1.014 74 T CA -0.319 62.053 62.100 0.455 0.000 1.051 74 T CB 1.847 70.929 68.868 0.356 0.000 1.028 74 T HN 0.884 nan 8.240 nan 0.000 0.485 75 G N -0.283 108.764 108.800 0.411 0.000 2.509 75 G HA2 0.532 4.485 3.960 -0.012 0.000 0.328 75 G HA3 0.532 4.485 3.960 -0.012 0.000 0.328 75 G C 0.966 175.694 174.900 -0.287 0.000 1.194 75 G CA -0.609 44.561 45.100 0.116 0.000 0.967 75 G HN 1.018 nan 8.290 nan 0.000 0.488 76 G N -1.390 106.757 108.800 -1.089 0.000 2.498 76 G HA2 -0.123 3.830 3.960 -0.012 0.000 0.219 76 G HA3 -0.123 3.830 3.960 -0.012 0.000 0.219 76 G C 0.643 175.107 174.900 -0.726 0.000 1.119 76 G CA 0.683 45.196 45.100 -0.977 0.000 0.766 76 G HN 0.460 nan 8.290 nan 0.000 0.552 77 Y N -0.414 119.772 120.300 -0.190 0.000 2.636 77 Y HA 0.402 4.945 4.550 -0.012 0.000 0.260 77 Y C 1.689 177.579 175.900 -0.015 0.000 1.177 77 Y CA -0.452 57.620 58.100 -0.047 0.000 1.209 77 Y CB 0.645 39.123 38.460 0.030 0.000 1.166 77 Y HN 0.203 nan 8.280 nan 0.000 0.531 78 G N 0.287 109.121 108.800 0.057 0.000 2.132 78 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.234 78 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.234 78 G C -0.138 174.797 174.900 0.059 0.000 0.989 78 G CA -0.279 44.851 45.100 0.050 0.000 0.676 78 G HN 0.325 nan 8.290 nan 0.000 0.522 79 E N 0.455 120.717 120.200 0.102 0.000 2.415 79 E HA 0.458 4.800 4.350 -0.012 0.000 0.262 79 E C 0.662 177.235 176.600 -0.046 0.000 1.038 79 E CA 0.693 57.106 56.400 0.022 0.000 0.921 79 E CB 0.416 30.223 29.700 0.178 0.000 0.950 79 E HN 0.563 nan 8.360 nan 0.000 0.438 80 Q N 1.771 121.408 119.800 -0.272 0.000 2.304 80 Q HA 0.414 4.747 4.340 -0.012 0.000 0.270 80 Q C -1.313 174.482 176.000 -0.341 0.000 1.035 80 Q CA -0.643 55.072 55.803 -0.147 0.000 0.781 80 Q CB 1.609 30.328 28.738 -0.032 0.000 1.261 80 Q HN 0.502 nan 8.270 nan 0.000 0.444 81 Y N 0.692 121.126 120.300 0.223 0.000 2.462 81 Y HA 0.424 4.967 4.550 -0.011 0.000 0.346 81 Y C -0.747 175.398 175.900 0.407 0.000 0.976 81 Y CA -0.829 57.437 58.100 0.276 0.000 1.044 81 Y CB 1.846 40.411 38.460 0.174 0.000 1.230 81 Y HN 0.610 nan 8.280 nan 0.000 0.455 82 W N 3.074 124.575 121.300 0.335 0.000 2.469 82 W HA 0.631 5.284 4.660 -0.011 0.000 0.320 82 W C -1.242 175.370 176.519 0.156 0.000 1.086 82 W CA -0.748 56.719 57.345 0.204 0.000 1.211 82 W CB 1.935 31.465 29.460 0.117 0.000 1.298 82 W HN 0.464 nan 8.180 nan 0.000 0.525 83 S N 7.496 122.794 115.700 -0.671 0.000 2.779 83 S HA 0.318 4.780 4.470 -0.012 0.000 0.293 83 S C -1.560 172.242 174.600 -1.331 0.000 1.150 83 S CA -1.352 56.230 58.200 -1.029 0.000 1.057 83 S CB 1.856 64.488 63.200 -0.947 0.000 1.021 83 S HN 0.475 nan 8.310 nan 0.000 0.485 84 P HA 0.153 nan 4.420 nan 0.000 0.241 84 P C -0.201 176.787 177.300 -0.520 0.000 1.191 84 P CA 0.532 63.069 63.100 -0.938 0.000 0.771 84 P CB -0.100 31.293 31.700 -0.512 0.000 0.929 85 D N -2.519 117.559 120.400 -0.535 0.000 2.837 85 D HA 0.005 4.638 4.640 -0.012 0.000 0.340 85 D C 0.248 176.326 176.300 -0.370 0.000 1.451 85 D CA -0.908 52.874 54.000 -0.364 0.000 0.798 85 D CB -1.699 38.927 40.800 -0.290 0.000 1.169 85 D HN 0.078 nan 8.370 nan 0.000 0.449 86 H N 1.365 120.024 119.070 -0.686 0.000 2.604 86 H HA -0.300 4.248 4.556 -0.013 0.000 0.321 86 H C -0.574 174.244 175.328 -0.851 0.000 1.132 86 H CA 1.425 56.894 56.048 -0.964 0.000 1.129 86 H CB -1.225 28.203 29.762 -0.558 0.000 1.526 86 H HN 0.448 nan 8.280 nan 0.000 0.415 87 Y N -4.235 115.727 120.300 -0.564 0.000 4.879 87 Y HA -0.338 4.207 4.550 -0.008 0.000 0.247 87 Y C 1.671 177.298 175.900 -0.455 0.000 0.985 87 Y CA 1.084 58.766 58.100 -0.697 0.000 2.000 87 Y CB -2.141 36.151 38.460 -0.280 0.000 1.519 87 Y HN 0.438 nan 8.280 nan 0.000 0.613 88 A N -0.088 122.557 122.820 -0.291 0.000 1.929 88 A HA 0.216 4.529 4.320 -0.012 0.000 0.216 88 A C 1.450 178.911 177.584 -0.205 0.000 1.176 88 A CA 1.909 53.847 52.037 -0.165 0.000 0.628 88 A CB -0.147 18.768 19.000 -0.141 0.000 0.816 88 A HN 0.829 nan 8.150 nan 0.000 0.444 89 T N -3.765 110.557 114.554 -0.388 0.000 2.909 89 T HA 0.665 5.007 4.350 -0.012 0.000 0.299 89 T C -1.011 173.321 174.700 -0.613 0.000 1.073 89 T CA -0.722 61.180 62.100 -0.330 0.000 0.999 89 T CB 1.269 70.030 68.868 -0.179 0.000 1.098 89 T HN 0.079 nan 8.240 nan 0.000 0.477 90 F N 0.772 120.687 119.950 -0.058 0.000 2.551 90 F HA 0.618 5.137 4.527 -0.013 0.000 0.316 90 F C 0.368 176.223 175.800 0.091 0.000 1.089 90 F CA -0.859 57.133 58.000 -0.014 0.000 0.915 90 F CB 2.615 41.588 39.000 -0.045 0.000 1.186 90 F HN 0.558 nan 8.300 nan 0.000 0.456 91 Q N 0.939 120.982 119.800 0.403 0.000 2.377 91 Q HA 0.326 4.659 4.340 -0.012 0.000 0.271 91 Q C -1.246 175.014 176.000 0.434 0.000 1.077 91 Q CA -1.140 54.888 55.803 0.374 0.000 0.820 91 Q CB 2.990 31.930 28.738 0.335 0.000 1.347 91 Q HN 0.561 nan 8.270 nan 0.000 0.444 92 E N 2.067 122.463 120.200 0.326 0.000 2.223 92 E HA 0.174 4.517 4.350 -0.012 0.000 0.282 92 E C -0.902 175.747 176.600 0.082 0.000 1.046 92 E CA -0.234 56.267 56.400 0.168 0.000 0.857 92 E CB 0.567 30.345 29.700 0.130 0.000 1.055 92 E HN 0.401 nan 8.360 nan 0.000 0.409 93 I N 4.072 124.650 120.570 0.013 0.000 2.396 93 I HA 0.031 4.194 4.170 -0.012 0.000 0.289 93 I C 0.264 176.367 176.117 -0.023 0.000 1.056 93 I CA -0.185 61.123 61.300 0.013 0.000 1.365 93 I CB 0.607 38.617 38.000 0.016 0.000 1.407 93 I HN 0.475 nan 8.210 nan 0.000 0.509 94 D N 9.966 130.361 120.400 -0.008 0.000 2.365 94 D HA 0.146 4.779 4.640 -0.012 0.000 0.237 94 D C -1.424 174.866 176.300 -0.017 0.000 1.190 94 D CA -2.263 51.732 54.000 -0.009 0.000 0.867 94 D CB 1.395 42.196 40.800 0.002 0.000 1.050 94 D HN 0.289 nan 8.370 nan 0.000 0.491 95 P HA -0.038 nan 4.420 nan 0.000 0.233 95 P C 0.777 178.067 177.300 -0.016 0.000 1.167 95 P CA 0.362 63.450 63.100 -0.020 0.000 0.770 95 P CB 0.409 32.098 31.700 -0.018 0.000 0.837 96 R N -0.548 119.944 120.500 -0.012 0.000 2.275 96 R HA 0.085 4.418 4.340 -0.012 0.000 0.199 96 R C 1.176 177.469 176.300 -0.011 0.000 0.989 96 R CA 0.479 56.573 56.100 -0.009 0.000 1.016 96 R CB -0.427 29.869 30.300 -0.005 0.000 0.918 96 R HN 0.380 nan 8.270 nan 0.000 0.473 97 c N 0.000 118.591 118.600 -0.014 0.000 2.653 97 c HA 0.000 4.563 4.570 -0.012 0.000 0.325 97 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 97 c CB 0.000 42.503 42.510 -0.011 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568