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 1aaz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKVYGYDSN IHKCVYCDNA KRLLTVKKQP FEFINIMPEK GVFDDEKIAE DATA SEQUENCE LLTKLGRDTQ IGLTMPQVFA PDGSHIGGFD QLREYFK 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 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.393 55.300 0.154 0.000 0.988 1 M CB 0.000 32.664 32.600 0.106 0.000 1.302 2 F N 5.096 125.154 119.950 0.180 0.000 2.389 2 F HA 0.183 nan 4.527 nan 0.000 0.337 2 F C -0.845 175.067 175.800 0.186 0.000 1.112 2 F CA -0.636 57.464 58.000 0.166 0.000 1.192 2 F CB 1.797 40.892 39.000 0.157 0.000 1.185 2 F HN 0.640 9.394 8.300 0.757 0.000 0.552 3 K N 1.082 121.691 120.400 0.349 0.000 2.274 3 K HA 0.694 nan 4.320 nan 0.000 0.262 3 K C -1.647 175.115 176.600 0.269 0.000 0.961 3 K CA -0.707 55.717 56.287 0.229 0.000 0.833 3 K CB 1.814 34.411 32.500 0.163 0.000 1.102 3 K HN 0.321 8.796 8.250 0.376 0.000 0.436 4 V N 5.496 125.478 119.914 0.114 0.000 2.378 4 V HA 0.555 nan 4.120 nan 0.000 0.288 4 V C -1.213 174.755 176.094 -0.210 0.000 1.016 4 V CA -1.181 61.178 62.300 0.099 0.000 0.840 4 V CB 1.318 33.261 31.823 0.200 0.000 0.994 4 V HN 0.661 8.881 8.190 0.050 0.000 0.431 5 Y N 6.731 126.974 120.300 -0.095 0.000 2.320 5 Y HA 0.659 nan 4.550 nan 0.000 0.334 5 Y C -0.607 175.102 175.900 -0.318 0.000 1.055 5 Y CA -1.033 56.922 58.100 -0.242 0.000 1.143 5 Y CB 1.353 39.772 38.460 -0.069 0.000 1.193 5 Y HN 0.870 9.422 8.280 0.453 0.000 0.477 6 G N 0.569 109.138 108.800 -0.384 0.000 2.500 6 G HA2 0.347 nan 3.960 nan 0.000 0.299 6 G HA3 0.347 nan 3.960 nan 0.000 0.299 6 G C -3.202 171.666 174.900 -0.054 0.000 1.242 6 G CA 0.743 45.715 45.100 -0.212 0.000 0.859 6 G HN 0.556 8.512 8.290 -0.557 0.000 0.481 7 Y N -2.587 117.976 120.300 0.438 0.000 2.509 7 Y HA 0.401 nan 4.550 nan 0.000 0.341 7 Y C -1.239 174.917 175.900 0.427 0.000 1.038 7 Y CA -1.897 56.436 58.100 0.388 0.000 1.089 7 Y CB 2.384 41.014 38.460 0.284 0.000 1.241 7 Y HN -0.472 8.010 8.280 0.336 0.000 0.468 8 D N 1.037 121.717 120.400 0.467 0.000 2.280 8 D HA 0.105 nan 4.640 nan 0.000 0.243 8 D C 0.536 176.926 176.300 0.151 0.000 1.129 8 D CA -1.324 52.788 54.000 0.188 0.000 0.848 8 D CB 0.966 41.858 40.800 0.154 0.000 1.107 8 D HN 0.343 9.000 8.370 0.479 0.000 0.471 9 S N 7.557 123.303 115.700 0.077 0.000 2.465 9 S HA -0.273 nan 4.470 nan 0.000 0.241 9 S C 0.882 175.482 174.600 0.000 0.000 1.000 9 S CA 2.537 60.761 58.200 0.040 0.000 0.964 9 S CB 0.055 63.255 63.200 -0.001 0.000 0.763 9 S HN 0.662 8.994 8.310 0.036 0.000 0.512 10 N N 0.190 118.892 118.700 0.003 0.000 2.457 10 N HA -0.098 nan 4.740 nan 0.000 0.180 10 N C 0.375 175.881 175.510 -0.005 0.000 1.050 10 N CA 2.408 55.452 53.050 -0.010 0.000 0.906 10 N CB 0.249 38.731 38.487 -0.009 0.000 0.968 10 N HN -0.731 7.812 8.380 0.011 -0.156 0.445 11 I N -3.660 116.922 120.570 0.020 0.000 3.300 11 I HA -0.099 nan 4.170 nan 0.000 0.279 11 I C -0.181 175.950 176.117 0.022 0.000 1.172 11 I CA 1.088 62.400 61.300 0.020 0.000 1.431 11 I CB 1.728 39.757 38.000 0.048 0.000 1.240 11 I HN -0.378 7.691 8.210 0.046 0.168 0.453 12 H N -0.249 118.770 119.070 -0.084 0.000 3.179 12 H HA 0.138 nan 4.556 nan 0.000 0.331 12 H C -1.957 173.324 175.328 -0.079 0.000 1.013 12 H CA -0.590 55.354 56.048 -0.173 0.000 1.430 12 H CB 2.721 32.218 29.762 -0.441 0.000 1.895 12 H HN -0.455 7.879 8.280 0.092 0.000 0.468 13 K N 5.317 125.532 120.400 -0.308 0.000 2.472 13 K HA -0.128 nan 4.320 nan 0.000 0.280 13 K C -0.527 176.086 176.600 0.023 0.000 1.028 13 K CA 0.079 56.287 56.287 -0.131 0.000 1.045 13 K CB -0.572 31.818 32.500 -0.184 0.000 0.902 13 K HN 0.240 8.175 8.250 -0.525 0.000 0.478 14 C N 7.248 126.606 119.300 0.097 0.000 3.233 14 C HA 0.342 nan 4.460 nan 0.000 0.299 14 C C 0.641 175.653 174.990 0.035 0.000 1.060 14 C CA -1.211 57.905 59.018 0.164 0.000 1.382 14 C CB 0.251 28.229 27.740 0.397 0.000 1.828 14 C HN 0.326 8.595 8.230 0.065 0.000 0.530 15 V N 7.187 127.047 119.914 -0.090 0.000 2.343 15 V HA -0.368 nan 4.120 nan 0.000 0.247 15 V C 1.203 177.223 176.094 -0.123 0.000 1.051 15 V CA 4.170 66.380 62.300 -0.149 0.000 1.036 15 V CB -0.337 31.345 31.823 -0.236 0.000 0.654 15 V HN 0.421 8.536 8.190 -0.125 0.000 0.451 16 Y N -2.230 118.028 120.300 -0.070 0.000 2.165 16 Y HA -0.318 nan 4.550 nan 0.000 0.286 16 Y C 2.077 177.901 175.900 -0.127 0.000 1.155 16 Y CA 1.738 59.759 58.100 -0.132 0.000 1.164 16 Y CB -1.733 36.746 38.460 0.033 0.000 0.978 16 Y HN -0.276 7.825 8.280 -0.298 0.000 0.513 17 C N -0.320 119.075 119.300 0.159 0.000 2.432 17 C HA -0.440 nan 4.460 nan 0.000 0.277 17 C C 2.034 177.032 174.990 0.014 0.000 1.249 17 C CA 3.625 62.735 59.018 0.153 0.000 1.725 17 C CB -1.640 26.257 27.740 0.261 0.000 2.028 17 C HN -0.508 7.835 8.230 0.189 0.000 0.477 18 D N -0.172 120.202 120.400 -0.044 0.000 2.116 18 D HA -0.337 nan 4.640 nan 0.000 0.193 18 D C 2.479 178.676 176.300 -0.172 0.000 0.998 18 D CA 3.417 57.354 54.000 -0.106 0.000 0.836 18 D CB -0.924 39.817 40.800 -0.097 0.000 0.951 18 D HN 0.153 8.518 8.370 -0.009 0.000 0.449 19 N N -0.304 118.222 118.700 -0.290 0.000 2.166 19 N HA -0.266 nan 4.740 nan 0.000 0.186 19 N C 2.129 177.412 175.510 -0.379 0.000 1.019 19 N CA 2.855 55.600 53.050 -0.507 0.000 0.856 19 N CB -0.359 37.419 38.487 -1.181 0.000 0.993 19 N HN -0.110 8.108 8.380 -0.270 0.000 0.426 20 A N 0.813 123.493 122.820 -0.233 0.000 1.877 20 A HA -0.289 nan 4.320 nan 0.000 0.216 20 A C 1.975 179.439 177.584 -0.200 0.000 1.186 20 A CA 3.377 55.410 52.037 -0.007 0.000 0.620 20 A CB -0.693 18.336 19.000 0.048 0.000 0.822 20 A HN 0.151 8.159 8.150 -0.237 0.000 0.443 21 K N -1.920 118.324 120.400 -0.260 0.000 2.057 21 K HA -0.367 nan 4.320 nan 0.000 0.207 21 K C 2.228 178.693 176.600 -0.224 0.000 1.049 21 K CA 3.588 59.631 56.287 -0.406 0.000 0.931 21 K CB -0.170 32.224 32.500 -0.177 0.000 0.714 21 K HN -0.446 7.702 8.250 -0.171 0.000 0.440 22 R N -0.102 120.317 120.500 -0.134 0.000 2.073 22 R HA -0.277 nan 4.340 nan 0.000 0.234 22 R C 1.995 178.244 176.300 -0.086 0.000 1.134 22 R CA 3.246 59.298 56.100 -0.079 0.000 0.952 22 R CB -0.124 30.130 30.300 -0.076 0.000 0.850 22 R HN -0.162 8.020 8.270 -0.147 0.000 0.433 23 L N -0.470 120.702 121.223 -0.086 0.000 2.012 23 L HA -0.343 nan 4.340 nan 0.000 0.210 23 L C 2.010 178.729 176.870 -0.251 0.000 1.073 23 L CA 3.125 57.900 54.840 -0.107 0.000 0.748 23 L CB -0.063 42.009 42.059 0.022 0.000 0.891 23 L HN 0.017 8.208 8.230 -0.064 0.000 0.431 24 L N -2.873 118.168 121.223 -0.303 0.000 2.046 24 L HA -0.505 nan 4.340 nan 0.000 0.208 24 L C 2.094 178.915 176.870 -0.082 0.000 1.077 24 L CA 3.464 58.107 54.840 -0.327 0.000 0.747 24 L CB -0.546 41.170 42.059 -0.571 0.000 0.896 24 L HN 0.020 8.063 8.230 -0.312 0.000 0.432 25 T N 2.296 116.863 114.554 0.021 0.000 2.674 25 T HA -0.300 nan 4.350 nan 0.000 0.265 25 T C 2.773 177.480 174.700 0.011 0.000 1.039 25 T CA 4.546 66.712 62.100 0.109 0.000 1.150 25 T CB -0.454 68.484 68.868 0.117 0.000 0.864 25 T HN -0.292 7.915 8.240 -0.054 0.000 0.427 26 V N 2.598 122.485 119.914 -0.045 0.000 2.332 26 V HA -0.335 nan 4.120 nan 0.000 0.248 26 V C 1.839 177.881 176.094 -0.088 0.000 1.055 26 V CA 3.510 65.773 62.300 -0.061 0.000 1.038 26 V CB -0.498 31.280 31.823 -0.074 0.000 0.651 26 V HN 0.054 8.209 8.190 -0.059 0.000 0.450 27 K N -3.622 116.680 120.400 -0.164 0.000 2.444 27 K HA 0.009 nan 4.320 nan 0.000 0.193 27 K C -0.617 175.948 176.600 -0.059 0.000 1.024 27 K CA -0.909 55.267 56.287 -0.185 0.000 1.077 27 K CB -0.052 32.163 32.500 -0.475 0.000 0.833 27 K HN -0.242 7.878 8.250 -0.217 0.000 0.517 28 K N -4.116 116.282 120.400 -0.004 0.000 3.117 28 K HA -0.412 nan 4.320 nan 0.000 0.269 28 K C -0.755 175.917 176.600 0.121 0.000 1.098 28 K CA 0.989 57.312 56.287 0.059 0.000 0.785 28 K CB -1.825 30.703 32.500 0.047 0.000 1.242 28 K HN -0.246 7.797 8.250 -0.015 0.198 0.491 29 Q N -1.140 118.753 119.800 0.154 0.000 2.303 29 Q HA 0.322 nan 4.340 nan 0.000 0.257 29 Q C -2.153 174.063 176.000 0.361 0.000 0.941 29 Q CA -3.166 52.810 55.803 0.288 0.000 0.931 29 Q CB 0.180 29.081 28.738 0.272 0.000 1.215 29 Q HN -0.525 7.806 8.270 0.102 0.000 0.437 30 P HA -0.004 nan 4.420 nan 0.000 0.265 30 P C -1.893 175.669 177.300 0.437 0.000 1.193 30 P CA 0.315 63.562 63.100 0.244 0.000 0.765 30 P CB 0.405 32.200 31.700 0.158 0.000 0.823 31 F N -2.583 117.474 119.950 0.178 0.000 2.631 31 F HA 0.666 nan 4.527 nan 0.000 0.308 31 F C -2.230 173.658 175.800 0.146 0.000 1.097 31 F CA -2.669 55.452 58.000 0.203 0.000 0.952 31 F CB 3.282 42.394 39.000 0.188 0.000 1.307 31 F HN -0.398 7.784 8.300 -0.196 0.000 0.450 32 E N 1.559 121.945 120.200 0.310 0.000 2.158 32 E HA 0.354 nan 4.350 nan 0.000 0.271 32 E C -2.188 174.572 176.600 0.266 0.000 0.911 32 E CA -2.067 54.433 56.400 0.167 0.000 0.767 32 E CB 3.571 33.317 29.700 0.076 0.000 1.120 32 E HN 0.474 9.065 8.360 0.385 0.000 0.405 33 F N 5.975 126.000 119.950 0.124 0.000 2.415 33 F HA 0.534 nan 4.527 nan 0.000 0.348 33 F C -1.167 174.629 175.800 -0.007 0.000 1.119 33 F CA -1.109 56.961 58.000 0.117 0.000 1.069 33 F CB 1.557 40.669 39.000 0.186 0.000 1.124 33 F HN 0.262 8.743 8.300 0.300 0.000 0.472 34 I N 8.827 129.007 120.570 -0.650 0.000 2.354 34 I HA 0.080 nan 4.170 nan 0.000 0.286 34 I C -1.983 173.808 176.117 -0.544 0.000 1.007 34 I CA -1.173 59.844 61.300 -0.471 0.000 1.167 34 I CB 2.113 39.716 38.000 -0.662 0.000 1.320 34 I HN 0.943 8.557 8.210 -0.994 0.000 0.458 35 N N 7.896 126.506 118.700 -0.149 0.000 2.430 35 N HA 0.168 nan 4.740 nan 0.000 0.265 35 N C 0.522 176.089 175.510 0.095 0.000 1.100 35 N CA 0.161 53.252 53.050 0.067 0.000 0.961 35 N CB 0.334 38.997 38.487 0.292 0.000 1.075 35 N HN 0.416 8.787 8.380 -0.015 0.000 0.478 36 I N -2.449 118.209 120.570 0.147 0.000 3.728 36 I HA 0.145 nan 4.170 nan 0.000 0.307 36 I C -0.180 176.144 176.117 0.346 0.000 1.276 36 I CA -0.260 61.181 61.300 0.235 0.000 1.285 36 I CB 0.954 39.091 38.000 0.230 0.000 1.038 36 I HN 0.479 8.768 8.210 0.132 0.000 0.445 37 M N 1.224 121.003 119.600 0.297 0.000 2.126 37 M HA 0.440 nan 4.480 nan 0.000 0.217 37 M C -2.543 173.801 176.300 0.073 0.000 0.873 37 M CA -2.815 52.537 55.300 0.087 0.000 0.707 37 M CB 0.422 32.982 32.600 -0.066 0.000 1.515 37 M HN -0.341 8.389 8.290 0.318 -0.249 0.369 38 P HA -0.114 nan 4.420 nan 0.000 0.225 38 P C -0.762 176.558 177.300 0.034 0.000 1.148 38 P CA 0.800 63.944 63.100 0.074 0.000 0.779 38 P CB 0.279 32.020 31.700 0.068 0.000 0.780 39 E N -4.121 116.071 120.200 -0.013 0.000 2.433 39 E HA 0.253 nan 4.350 nan 0.000 0.278 39 E C -1.780 174.769 176.600 -0.085 0.000 0.976 39 E CA -1.664 54.717 56.400 -0.030 0.000 0.793 39 E CB 3.561 33.249 29.700 -0.020 0.000 1.311 39 E HN -0.877 7.412 8.360 -0.044 0.044 0.460 40 K N 1.898 122.255 120.400 -0.071 0.000 2.437 40 K HA -0.448 nan 4.320 nan 0.000 0.277 40 K C 0.302 176.823 176.600 -0.132 0.000 1.073 40 K CA 1.925 58.155 56.287 -0.095 0.000 1.105 40 K CB -0.682 31.785 32.500 -0.054 0.000 0.881 40 K HN 0.377 8.600 8.250 -0.045 0.000 0.475 41 G N 2.568 111.233 108.800 -0.226 0.000 2.221 41 G HA2 -0.480 nan 3.960 nan 0.000 0.265 41 G HA3 -0.480 nan 3.960 nan 0.000 0.265 41 G C -0.882 173.862 174.900 -0.259 0.000 1.041 41 G CA 0.324 45.269 45.100 -0.258 0.000 0.807 41 G HN 0.262 8.392 8.290 -0.266 0.000 0.502 42 V N 1.365 121.088 119.914 -0.318 0.000 2.398 42 V HA 0.218 nan 4.120 nan 0.000 0.282 42 V C -1.250 174.712 176.094 -0.220 0.000 1.014 42 V CA -1.035 61.160 62.300 -0.175 0.000 0.838 42 V CB 0.827 32.603 31.823 -0.079 0.000 1.018 42 V HN -0.344 7.607 8.190 -0.370 0.017 0.432 43 F N 6.592 126.564 119.950 0.036 0.000 2.412 43 F HA 0.116 nan 4.527 nan 0.000 0.348 43 F C -0.286 175.543 175.800 0.049 0.000 1.102 43 F CA -0.985 57.046 58.000 0.052 0.000 1.196 43 F CB 0.961 39.989 39.000 0.046 0.000 1.144 43 F HN 0.170 8.510 8.300 0.067 0.000 0.541 44 D N 5.245 125.802 120.400 0.261 0.000 2.402 44 D HA -0.049 nan 4.640 nan 0.000 0.235 44 D C 0.438 176.830 176.300 0.153 0.000 1.226 44 D CA -0.457 53.642 54.000 0.165 0.000 0.918 44 D CB 0.199 41.082 40.800 0.137 0.000 1.043 44 D HN 0.364 8.817 8.370 0.322 0.110 0.506 45 D N 7.396 127.868 120.400 0.120 0.000 2.149 45 D HA -0.373 nan 4.640 nan 0.000 0.198 45 D C 1.876 178.205 176.300 0.048 0.000 0.990 45 D CA 3.395 57.440 54.000 0.075 0.000 0.839 45 D CB -0.209 40.625 40.800 0.057 0.000 0.948 45 D HN 0.006 8.447 8.370 0.119 0.000 0.460 46 E N 0.695 120.926 120.200 0.052 0.000 2.023 46 E HA -0.358 nan 4.350 nan 0.000 0.196 46 E C 2.144 178.773 176.600 0.047 0.000 1.003 46 E CA 3.068 59.491 56.400 0.039 0.000 0.809 46 E CB -0.086 29.638 29.700 0.039 0.000 0.755 46 E HN -0.327 8.109 8.360 0.060 -0.040 0.449 47 K N -1.923 118.522 120.400 0.076 0.000 2.288 47 K HA -0.167 nan 4.320 nan 0.000 0.201 47 K C 2.794 179.454 176.600 0.099 0.000 1.048 47 K CA 1.227 57.583 56.287 0.116 0.000 0.956 47 K CB -0.475 32.109 32.500 0.139 0.000 0.746 47 K HN -0.470 8.147 8.250 0.082 -0.319 0.461 48 I N -0.026 120.580 120.570 0.061 0.000 2.252 48 I HA -0.489 nan 4.170 nan 0.000 0.245 48 I C 1.133 177.220 176.117 -0.050 0.000 1.102 48 I CA 4.169 65.464 61.300 -0.007 0.000 1.385 48 I CB -0.286 37.696 38.000 -0.030 0.000 1.064 48 I HN 0.003 8.262 8.210 0.080 0.000 0.414 49 A N -0.954 121.849 122.820 -0.029 0.000 1.908 49 A HA -0.401 nan 4.320 nan 0.000 0.218 49 A C 1.710 179.257 177.584 -0.061 0.000 1.181 49 A CA 3.414 55.426 52.037 -0.043 0.000 0.627 49 A CB -1.219 17.768 19.000 -0.023 0.000 0.818 49 A HN 0.002 8.150 8.150 -0.003 0.000 0.445 50 E N -0.778 119.395 120.200 -0.045 0.000 2.051 50 E HA -0.314 nan 4.350 nan 0.000 0.192 50 E C 2.066 178.560 176.600 -0.176 0.000 0.991 50 E CA 2.872 59.231 56.400 -0.068 0.000 0.799 50 E CB 0.103 29.810 29.700 0.012 0.000 0.748 50 E HN -0.453 7.901 8.360 -0.010 0.000 0.449 51 L N 0.278 121.335 121.223 -0.276 0.000 2.017 51 L HA -0.318 nan 4.340 nan 0.000 0.208 51 L C 1.867 178.585 176.870 -0.252 0.000 1.073 51 L CA 3.164 57.727 54.840 -0.461 0.000 0.745 51 L CB -0.143 41.568 42.059 -0.579 0.000 0.894 51 L HN -0.435 7.682 8.230 -0.188 0.000 0.432 52 L N -3.282 117.837 121.223 -0.174 0.000 2.083 52 L HA -0.506 nan 4.340 nan 0.000 0.209 52 L C 2.260 179.063 176.870 -0.111 0.000 1.083 52 L CA 3.390 58.154 54.840 -0.127 0.000 0.752 52 L CB -0.972 41.026 42.059 -0.101 0.000 0.899 52 L HN 0.122 8.254 8.230 -0.162 0.000 0.433 53 T N 0.623 115.111 114.554 -0.110 0.000 2.821 53 T HA -0.242 nan 4.350 nan 0.000 0.267 53 T C 1.719 176.356 174.700 -0.106 0.000 1.046 53 T CA 3.921 65.965 62.100 -0.094 0.000 1.139 53 T CB -0.446 68.372 68.868 -0.083 0.000 0.871 53 T HN -0.176 7.996 8.240 -0.113 0.000 0.454 54 K N -0.522 119.788 120.400 -0.150 0.000 2.283 54 K HA -0.161 nan 4.320 nan 0.000 0.202 54 K C 1.640 178.196 176.600 -0.073 0.000 1.048 54 K CA 2.422 58.620 56.287 -0.149 0.000 0.948 54 K CB 0.228 32.527 32.500 -0.335 0.000 0.742 54 K HN -0.345 7.711 8.250 -0.187 0.082 0.458 55 L N -4.351 116.812 121.223 -0.100 0.000 2.298 55 L HA 0.001 nan 4.340 nan 0.000 0.209 55 L C 0.979 177.788 176.870 -0.101 0.000 1.084 55 L CA 0.662 55.420 54.840 -0.138 0.000 0.816 55 L CB 0.869 42.827 42.059 -0.168 0.000 0.967 55 L HN -0.450 7.578 8.230 -0.120 0.130 0.460 56 G N -2.622 106.129 108.800 -0.081 0.000 2.142 56 G HA2 -0.390 nan 3.960 nan 0.000 0.225 56 G HA3 -0.390 nan 3.960 nan 0.000 0.225 56 G C -0.327 174.538 174.900 -0.058 0.000 1.015 56 G CA -0.076 44.988 45.100 -0.061 0.000 0.716 56 G HN -0.074 8.164 8.290 -0.086 0.000 0.508 57 R N -1.058 119.400 120.500 -0.069 0.000 2.596 57 R HA 0.241 nan 4.340 nan 0.000 0.267 57 R C -1.125 175.140 176.300 -0.057 0.000 1.026 57 R CA -1.194 54.869 56.100 -0.062 0.000 1.087 57 R CB 1.214 31.472 30.300 -0.071 0.000 1.132 57 R HN -0.433 7.789 8.270 -0.080 0.000 0.531 58 D N -0.999 119.371 120.400 -0.049 0.000 2.527 58 D HA 0.162 nan 4.640 nan 0.000 0.224 58 D C -1.028 175.242 176.300 -0.050 0.000 1.217 58 D CA 0.627 54.598 54.000 -0.047 0.000 0.819 58 D CB 1.438 42.216 40.800 -0.036 0.000 1.061 58 D HN 0.138 8.481 8.370 -0.045 0.000 0.515 59 T N -1.751 112.771 114.554 -0.053 0.000 2.900 59 T HA 0.174 nan 4.350 nan 0.000 0.303 59 T C -1.252 173.408 174.700 -0.067 0.000 1.142 59 T CA -0.759 61.307 62.100 -0.057 0.000 1.007 59 T CB 1.881 70.724 68.868 -0.042 0.000 1.156 59 T HN -0.765 7.443 8.240 -0.053 0.000 0.490 60 Q N 0.165 119.915 119.800 -0.083 0.000 2.172 60 Q HA 0.203 nan 4.340 nan 0.000 0.217 60 Q C 0.882 176.850 176.000 -0.054 0.000 0.832 60 Q CA 0.186 55.937 55.803 -0.086 0.000 1.010 60 Q CB 0.643 29.295 28.738 -0.144 0.000 1.133 60 Q HN 0.472 8.686 8.270 -0.093 0.000 0.489 61 I N -0.456 120.093 120.570 -0.036 0.000 2.480 61 I HA -0.040 nan 4.170 nan 0.000 0.251 61 I C 0.954 177.080 176.117 0.015 0.000 1.124 61 I CA 1.184 62.480 61.300 -0.007 0.000 1.444 61 I CB -0.210 37.785 38.000 -0.007 0.000 1.098 61 I HN -0.264 7.856 8.210 -0.039 0.067 0.428 62 G N 0.060 108.865 108.800 0.007 0.000 3.124 62 G HA2 -0.037 nan 3.960 nan 0.000 0.212 62 G HA3 -0.037 nan 3.960 nan 0.000 0.212 62 G C -0.908 174.008 174.900 0.026 0.000 1.181 62 G CA -0.271 44.841 45.100 0.019 0.000 0.803 62 G HN -0.001 8.285 8.290 -0.006 0.000 0.529 63 L N 0.496 121.735 121.223 0.026 0.000 2.292 63 L HA 0.140 nan 4.340 nan 0.000 0.284 63 L C 0.049 176.955 176.870 0.060 0.000 1.065 63 L CA -0.041 54.813 54.840 0.025 0.000 0.806 63 L CB 2.125 44.180 42.059 -0.006 0.000 1.175 63 L HN -0.903 7.264 8.230 0.029 0.081 0.431 64 T N 3.005 117.598 114.554 0.065 0.000 2.899 64 T HA 0.053 nan 4.350 nan 0.000 0.295 64 T C -0.575 174.182 174.700 0.094 0.000 1.033 64 T CA -0.773 61.394 62.100 0.112 0.000 1.084 64 T CB 1.020 69.940 68.868 0.086 0.000 0.979 64 T HN -0.117 8.150 8.240 0.044 0.000 0.532 65 M N 0.624 120.317 119.600 0.156 0.000 2.528 65 M HA 0.453 nan 4.480 nan 0.000 0.321 65 M C -1.210 175.211 176.300 0.201 0.000 1.153 65 M CA -3.964 51.395 55.300 0.100 0.000 0.951 65 M CB 1.435 34.042 32.600 0.011 0.000 1.705 65 M HN 0.075 8.521 8.290 0.261 0.000 0.451 66 P HA 0.268 nan 4.420 nan 0.000 0.279 66 P C -1.613 175.731 177.300 0.074 0.000 1.282 66 P CA -0.842 62.318 63.100 0.100 0.000 0.788 66 P CB 0.902 32.691 31.700 0.149 0.000 1.139 67 Q N -1.552 118.308 119.800 0.101 0.000 2.327 67 Q HA 0.343 nan 4.340 nan 0.000 0.270 67 Q C -0.937 175.136 176.000 0.122 0.000 1.022 67 Q CA -1.212 54.637 55.803 0.076 0.000 0.773 67 Q CB 2.223 31.019 28.738 0.095 0.000 1.251 67 Q HN 0.021 8.379 8.270 0.147 0.000 0.457 68 V N 4.568 124.430 119.914 -0.086 0.000 2.513 68 V HA 0.745 nan 4.120 nan 0.000 0.299 68 V C -1.768 174.168 176.094 -0.263 0.000 1.035 68 V CA -0.844 61.450 62.300 -0.011 0.000 0.889 68 V CB 2.116 33.927 31.823 -0.020 0.000 0.988 68 V HN 0.749 8.706 8.190 -0.197 0.114 0.440 69 F N 3.986 124.034 119.950 0.164 0.000 2.520 69 F HA 0.623 nan 4.527 nan 0.000 0.322 69 F C -1.011 174.793 175.800 0.007 0.000 1.103 69 F CA -2.192 55.864 58.000 0.095 0.000 0.926 69 F CB 3.554 42.639 39.000 0.142 0.000 1.154 69 F HN 0.809 9.391 8.300 0.471 0.000 0.453 70 A N 2.556 125.364 122.820 -0.019 0.000 2.386 70 A HA 0.265 nan 4.320 nan 0.000 0.246 70 A C -1.246 176.129 177.584 -0.349 0.000 1.089 70 A CA -1.242 50.570 52.037 -0.375 0.000 0.790 70 A CB -1.031 17.807 19.000 -0.271 0.000 1.042 70 A HN 0.850 9.010 8.150 0.016 0.000 0.497 71 P HA -0.229 nan 4.420 nan 0.000 0.220 71 P C -1.183 176.047 177.300 -0.116 0.000 1.144 71 P CA 2.437 65.369 63.100 -0.281 0.000 0.800 71 P CB -0.254 31.274 31.700 -0.286 0.000 0.772 72 D N -6.574 113.775 120.400 -0.086 0.000 2.402 72 D HA -0.016 nan 4.640 nan 0.000 0.216 72 D C 1.034 177.339 176.300 0.008 0.000 1.128 72 D CA -1.010 52.974 54.000 -0.026 0.000 0.833 72 D CB -1.010 39.783 40.800 -0.012 0.000 0.971 72 D HN -0.456 7.789 8.370 -0.118 0.055 0.503 73 G N -0.366 108.453 108.800 0.032 0.000 2.234 73 G HA2 -0.395 nan 3.960 nan 0.000 0.235 73 G HA3 -0.395 nan 3.960 nan 0.000 0.235 73 G C 0.184 175.205 174.900 0.201 0.000 0.997 73 G CA -0.248 44.910 45.100 0.095 0.000 0.623 73 G HN -0.066 8.067 8.290 0.009 0.162 0.514 74 S N 2.194 117.975 115.700 0.135 0.000 2.549 74 S HA -0.158 nan 4.470 nan 0.000 0.286 74 S C -0.887 173.804 174.600 0.152 0.000 1.314 74 S CA 0.850 59.135 58.200 0.142 0.000 1.062 74 S CB 0.660 63.903 63.200 0.072 0.000 0.865 74 S HN -0.495 7.991 8.310 0.074 -0.132 0.498 75 H N 6.731 125.828 119.070 0.044 0.000 2.955 75 H HA 0.015 nan 4.556 nan 0.000 0.290 75 H C -0.828 174.355 175.328 -0.242 0.000 1.047 75 H CA 0.571 56.474 56.048 -0.242 0.000 1.484 75 H CB 0.324 29.995 29.762 -0.151 0.000 1.501 75 H HN 0.365 8.800 8.280 0.258 0.000 0.521 76 I N 5.771 125.870 120.570 -0.786 0.000 2.685 76 I HA -0.070 nan 4.170 nan 0.000 0.251 76 I C -0.238 175.391 176.117 -0.812 0.000 1.102 76 I CA 1.059 61.992 61.300 -0.612 0.000 1.442 76 I CB 1.110 38.846 38.000 -0.440 0.000 1.194 76 I HN 0.340 8.093 8.210 -0.761 0.000 0.448 77 G N -3.236 105.027 108.800 -0.894 0.000 2.358 77 G HA2 -0.162 nan 3.960 nan 0.000 0.198 77 G HA3 -0.162 nan 3.960 nan 0.000 0.198 77 G C -1.442 173.323 174.900 -0.225 0.000 1.220 77 G CA -0.742 44.051 45.100 -0.512 0.000 1.187 77 G HN -0.638 7.179 8.290 -0.789 0.000 0.544 78 G N -0.725 107.987 108.800 -0.147 0.000 2.535 78 G HA2 0.213 nan 3.960 nan 0.000 0.282 78 G HA3 0.213 nan 3.960 nan 0.000 0.282 78 G C 0.038 174.895 174.900 -0.073 0.000 1.350 78 G CA -1.578 43.470 45.100 -0.087 0.000 1.039 78 G HN -0.143 8.056 8.290 -0.153 0.000 0.509 79 F N -0.240 119.583 119.950 -0.211 0.000 2.161 79 F HA -0.284 nan 4.527 nan 0.000 0.300 79 F C 0.857 176.564 175.800 -0.154 0.000 1.089 79 F CA 2.370 60.269 58.000 -0.168 0.000 1.282 79 F CB 0.029 38.925 39.000 -0.172 0.000 1.010 79 F HN 0.418 8.736 8.300 0.031 0.000 0.485 80 D N -1.772 118.407 120.400 -0.369 0.000 2.104 80 D HA -0.241 nan 4.640 nan 0.000 0.194 80 D C 2.984 179.111 176.300 -0.288 0.000 0.994 80 D CA 4.124 57.906 54.000 -0.364 0.000 0.830 80 D CB -1.042 39.624 40.800 -0.223 0.000 0.959 80 D HN 0.315 8.521 8.370 -0.273 0.000 0.452 81 Q N -0.763 118.907 119.800 -0.218 0.000 2.079 81 Q HA -0.210 nan 4.340 nan 0.000 0.200 81 Q C 2.593 178.505 176.000 -0.145 0.000 0.974 81 Q CA 2.769 58.471 55.803 -0.169 0.000 0.840 81 Q CB -0.206 28.420 28.738 -0.187 0.000 0.898 81 Q HN -0.471 7.673 8.270 -0.210 0.000 0.430 82 L N -0.007 121.115 121.223 -0.168 0.000 2.083 82 L HA -0.336 nan 4.340 nan 0.000 0.209 82 L C 1.622 178.491 176.870 -0.003 0.000 1.083 82 L CA 2.757 57.546 54.840 -0.084 0.000 0.752 82 L CB -0.156 41.880 42.059 -0.039 0.000 0.899 82 L HN 0.099 8.216 8.230 -0.188 0.000 0.433 83 R N -1.578 118.781 120.500 -0.235 0.000 2.096 83 R HA -0.393 nan 4.340 nan 0.000 0.235 83 R C 2.460 178.728 176.300 -0.053 0.000 1.127 83 R CA 3.542 59.523 56.100 -0.199 0.000 0.968 83 R CB -0.258 29.726 30.300 -0.526 0.000 0.861 83 R HN 0.012 8.011 8.270 -0.451 0.000 0.440 84 E N -0.986 119.161 120.200 -0.088 0.000 2.106 84 E HA -0.287 nan 4.350 nan 0.000 0.192 84 E C 2.592 179.175 176.600 -0.029 0.000 0.984 84 E CA 2.500 58.868 56.400 -0.053 0.000 0.806 84 E CB -0.477 29.179 29.700 -0.073 0.000 0.750 84 E HN -0.372 7.819 8.360 -0.148 0.080 0.458 85 Y N 0.927 121.118 120.300 -0.181 0.000 2.256 85 Y HA -0.309 nan 4.550 nan 0.000 0.288 85 Y C 1.008 176.668 175.900 -0.400 0.000 1.155 85 Y CA 3.227 61.141 58.100 -0.311 0.000 1.203 85 Y CB 0.165 38.368 38.460 -0.428 0.000 0.980 85 Y HN -0.129 8.093 8.280 0.059 0.094 0.530 86 F N -4.992 114.997 119.950 0.065 0.000 2.693 86 F HA 0.109 nan 4.527 nan 0.000 0.303 86 F C -0.334 175.444 175.800 -0.037 0.000 1.097 86 F CA 0.437 58.444 58.000 0.013 0.000 1.330 86 F CB -0.481 38.546 39.000 0.045 0.000 1.067 86 F HN -0.708 7.656 8.300 0.159 0.032 0.565 87 K N 0.000 120.429 120.400 0.049 0.000 2.780 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K CA 0.000 56.298 56.287 0.018 0.000 0.838 87 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 87 K HN 0.000 8.166 8.250 -0.021 0.071 0.543