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 2gah_1_D DATA FIRST_RESID 3 DATA SEQUENCE LIDCPNCGPR NENEFKYGGE AHVAYPADPH ALSDKQWSRY LFYRQNKKGI DATA SEQUENCE FAERWVHAAG CRKWFNALRD TVTYEFKAIY PAGAPRPEI 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.709 176.870 -0.269 0.000 1.165 3 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 3 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 4 I N 3.386 123.680 120.570 -0.461 0.000 2.304 4 I HA 0.289 4.465 4.170 0.009 0.000 0.291 4 I C -0.054 175.681 176.117 -0.636 0.000 1.018 4 I CA -0.512 60.243 61.300 -0.908 0.000 1.260 4 I CB 1.288 38.336 38.000 -1.587 0.000 1.390 4 I HN 0.515 nan 8.210 nan 0.000 0.475 5 D N 6.638 126.668 120.400 -0.617 0.000 2.383 5 D HA 0.022 4.668 4.640 0.009 0.000 0.245 5 D C -0.284 175.710 176.300 -0.510 0.000 1.263 5 D CA -0.175 53.574 54.000 -0.419 0.000 0.936 5 D CB 0.462 41.063 40.800 -0.331 0.000 1.053 5 D HN 0.506 nan 8.370 nan 0.000 0.507 6 C N 6.028 125.094 119.300 -0.390 0.000 2.648 6 C HA 0.174 4.640 4.460 0.009 0.000 0.419 6 C C -0.935 173.807 174.990 -0.414 0.000 1.352 6 C CA -1.489 57.249 59.018 -0.467 0.000 1.816 6 C CB 0.215 27.838 27.740 -0.195 0.000 2.598 6 C HN 0.544 nan 8.230 nan 0.000 0.598 7 P HA -0.090 nan 4.420 nan 0.000 0.220 7 P C 0.417 177.630 177.300 -0.145 0.000 1.144 7 P CA 1.788 64.709 63.100 -0.300 0.000 0.800 7 P CB 0.010 31.541 31.700 -0.283 0.000 0.772 8 N N -2.479 116.160 118.700 -0.102 0.000 2.510 8 N HA 0.020 4.766 4.740 0.009 0.000 0.186 8 N C 0.852 176.359 175.510 -0.005 0.000 1.051 8 N CA 0.326 53.363 53.050 -0.022 0.000 0.877 8 N CB -0.109 38.396 38.487 0.030 0.000 1.183 8 N HN 0.082 nan 8.380 nan 0.000 0.443 9 C N 0.589 119.897 119.300 0.013 0.000 2.912 9 C HA 0.507 4.972 4.460 0.009 0.000 0.274 9 C C 1.342 176.326 174.990 -0.010 0.000 1.248 9 C CA -0.177 58.865 59.018 0.039 0.000 1.694 9 C CB -0.967 26.881 27.740 0.179 0.000 2.024 9 C HN 0.618 nan 8.230 nan 0.000 0.605 10 G N 1.347 110.106 108.800 -0.068 0.000 2.698 10 G HA2 -0.114 3.852 3.960 0.009 0.000 0.225 10 G HA3 -0.114 3.852 3.960 0.009 0.000 0.225 10 G C -3.129 171.714 174.900 -0.096 0.000 1.345 10 G CA -1.109 43.940 45.100 -0.085 0.000 0.871 10 G HN 0.122 nan 8.290 nan 0.000 0.540 11 P HA 0.281 nan 4.420 nan 0.000 0.260 11 P C -0.078 177.202 177.300 -0.034 0.000 1.185 11 P CA 0.541 63.587 63.100 -0.090 0.000 0.763 11 P CB 0.403 32.060 31.700 -0.072 0.000 0.776 12 R N 2.491 122.993 120.500 0.003 0.000 2.740 12 R HA 0.377 4.722 4.340 0.009 0.000 0.273 12 R C -0.150 176.244 176.300 0.157 0.000 0.998 12 R CA -1.033 55.119 56.100 0.086 0.000 0.900 12 R CB 1.108 31.440 30.300 0.052 0.000 1.223 12 R HN 0.317 nan 8.270 nan 0.000 0.466 13 N N 2.104 120.882 118.700 0.129 0.000 2.479 13 N HA -0.080 4.666 4.740 0.009 0.000 0.257 13 N C 1.206 176.850 175.510 0.223 0.000 1.232 13 N CA 0.040 53.162 53.050 0.120 0.000 0.920 13 N CB 0.774 39.310 38.487 0.083 0.000 1.105 13 N HN 0.582 nan 8.380 nan 0.000 0.444 14 E N 2.091 122.366 120.200 0.124 0.000 2.147 14 E HA -0.278 4.077 4.350 0.009 0.000 0.199 14 E C 0.425 177.198 176.600 0.287 0.000 1.005 14 E CA 1.297 57.776 56.400 0.131 0.000 0.810 14 E CB -0.071 29.666 29.700 0.060 0.000 0.736 14 E HN 0.626 nan 8.360 nan 0.000 0.460 15 N N 0.611 119.431 118.700 0.199 0.000 2.515 15 N HA -0.099 4.647 4.740 0.009 0.000 0.191 15 N C 0.835 176.428 175.510 0.138 0.000 1.182 15 N CA 0.420 53.571 53.050 0.168 0.000 0.879 15 N CB -0.137 38.411 38.487 0.103 0.000 0.984 15 N HN 0.321 nan 8.380 nan 0.000 0.453 16 E N -0.874 119.415 120.200 0.149 0.000 2.472 16 E HA 0.155 4.511 4.350 0.009 0.000 0.196 16 E C -0.614 175.868 176.600 -0.197 0.000 1.033 16 E CA 0.044 56.405 56.400 -0.065 0.000 0.886 16 E CB 0.221 29.822 29.700 -0.165 0.000 0.944 16 E HN 0.296 nan 8.360 nan 0.000 0.492 17 F N 0.498 120.540 119.950 0.153 0.000 2.556 17 F HA 0.405 4.940 4.527 0.012 0.000 0.327 17 F C 0.223 176.157 175.800 0.224 0.000 1.059 17 F CA -1.074 57.041 58.000 0.191 0.000 0.953 17 F CB 1.464 40.588 39.000 0.206 0.000 1.227 17 F HN -0.401 nan 8.300 nan 0.000 0.478 18 K N 1.198 121.784 120.400 0.310 0.000 2.221 18 K HA 0.317 4.642 4.320 0.009 0.000 0.258 18 K C -1.596 175.046 176.600 0.071 0.000 0.944 18 K CA -0.727 55.650 56.287 0.151 0.000 0.823 18 K CB 1.263 33.752 32.500 -0.018 0.000 1.113 18 K HN 0.660 nan 8.250 nan 0.000 0.431 19 Y N 1.675 121.861 120.300 -0.189 0.000 2.359 19 Y HA 0.263 4.817 4.550 0.007 0.000 0.330 19 Y C 0.892 176.573 175.900 -0.364 0.000 1.143 19 Y CA 0.687 58.430 58.100 -0.595 0.000 1.318 19 Y CB 1.515 39.620 38.460 -0.592 0.000 1.234 19 Y HN 0.802 nan 8.280 nan 0.000 0.522 20 G N 2.819 111.075 108.800 -0.907 0.000 3.324 20 G HA2 0.426 4.391 3.960 0.009 0.000 0.251 20 G HA3 0.426 4.391 3.960 0.009 0.000 0.251 20 G C 0.604 175.188 174.900 -0.527 0.000 1.072 20 G CA 0.226 45.093 45.100 -0.387 0.000 0.787 20 G HN 1.292 nan 8.290 nan 0.000 0.537 21 G N 0.473 108.632 108.800 -1.069 0.000 2.601 21 G HA2 -0.280 3.686 3.960 0.009 0.000 0.252 21 G HA3 -0.280 3.686 3.960 0.009 0.000 0.252 21 G C -0.011 174.673 174.900 -0.361 0.000 1.294 21 G CA -0.055 44.755 45.100 -0.483 0.000 0.912 21 G HN 0.558 nan 8.290 nan 0.000 0.574 22 E N 0.591 120.734 120.200 -0.095 0.000 2.452 22 E HA 0.415 4.770 4.350 0.009 0.000 0.261 22 E C 0.883 177.322 176.600 -0.268 0.000 0.987 22 E CA 0.270 56.558 56.400 -0.188 0.000 0.926 22 E CB 0.285 30.009 29.700 0.039 0.000 0.934 22 E HN 1.062 nan 8.360 nan 0.000 0.452 23 A N 3.794 126.399 122.820 -0.358 0.000 2.256 23 A HA 0.325 4.651 4.320 0.009 0.000 0.318 23 A C -0.310 177.129 177.584 -0.243 0.000 1.103 23 A CA -0.306 51.493 52.037 -0.397 0.000 0.860 23 A CB 0.483 19.133 19.000 -0.583 0.000 1.182 23 A HN 1.003 nan 8.150 nan 0.000 0.501 24 H N -1.962 117.090 119.070 -0.031 0.000 2.862 24 H HA -0.130 4.430 4.556 0.007 0.000 0.290 24 H C -0.726 174.610 175.328 0.014 0.000 1.211 24 H CA 0.816 56.870 56.048 0.009 0.000 1.140 24 H CB -2.321 27.460 29.762 0.032 0.000 1.341 24 H HN 0.375 nan 8.280 nan 0.000 0.392 25 V N 0.290 120.244 119.914 0.066 0.000 2.284 25 V HA 0.655 4.780 4.120 0.009 0.000 0.274 25 V C 0.775 176.941 176.094 0.121 0.000 1.023 25 V CA -0.075 62.281 62.300 0.093 0.000 0.808 25 V CB 1.503 33.362 31.823 0.060 0.000 1.035 25 V HN 0.560 nan 8.190 nan 0.000 0.445 26 A N 3.942 126.837 122.820 0.125 0.000 2.264 26 A HA 0.686 5.011 4.320 0.009 0.000 0.304 26 A C -0.719 176.942 177.584 0.128 0.000 1.100 26 A CA -0.437 51.671 52.037 0.118 0.000 0.839 26 A CB 0.477 19.516 19.000 0.066 0.000 1.121 26 A HN 0.731 nan 8.150 nan 0.000 0.496 27 Y N 1.558 121.821 120.300 -0.060 0.000 2.425 27 Y HA 0.386 4.942 4.550 0.008 0.000 0.331 27 Y C -2.014 173.716 175.900 -0.284 0.000 1.157 27 Y CA -1.724 56.204 58.100 -0.287 0.000 1.372 27 Y CB 0.105 38.491 38.460 -0.124 0.000 1.253 27 Y HN 0.450 nan 8.280 nan 0.000 0.536 28 P HA 0.077 nan 4.420 nan 0.000 0.265 28 P C -0.124 176.929 177.300 -0.412 0.000 1.193 28 P CA 0.599 63.386 63.100 -0.521 0.000 0.765 28 P CB 0.934 32.321 31.700 -0.521 0.000 0.823 29 A N 2.628 125.328 122.820 -0.200 0.000 1.940 29 A HA -0.147 4.178 4.320 0.009 0.000 0.219 29 A C 0.880 178.388 177.584 -0.127 0.000 1.176 29 A CA 1.843 53.815 52.037 -0.109 0.000 0.631 29 A CB -0.603 18.358 19.000 -0.064 0.000 0.814 29 A HN 0.613 nan 8.150 nan 0.000 0.446 30 D N -3.047 117.248 120.400 -0.175 0.000 2.328 30 D HA 0.399 5.044 4.640 0.009 0.000 0.243 30 D C -2.267 173.883 176.300 -0.250 0.000 1.324 30 D CA -1.626 52.280 54.000 -0.157 0.000 0.966 30 D CB 1.238 41.993 40.800 -0.075 0.000 1.324 30 D HN -0.123 nan 8.370 nan 0.000 0.549 31 P HA -0.185 nan 4.420 nan 0.000 0.216 31 P C 0.994 177.923 177.300 -0.618 0.000 1.153 31 P CA 1.096 63.814 63.100 -0.638 0.000 0.858 31 P CB 0.087 31.208 31.700 -0.965 0.000 0.789 32 H N -1.301 117.575 119.070 -0.323 0.000 2.545 32 H HA 0.120 4.682 4.556 0.010 0.000 0.282 32 H C 1.712 176.939 175.328 -0.170 0.000 1.020 32 H CA 1.236 57.133 56.048 -0.250 0.000 1.243 32 H CB -0.358 29.290 29.762 -0.190 0.000 1.377 32 H HN 0.135 nan 8.280 nan 0.000 0.581 33 A N 0.672 123.448 122.820 -0.073 0.000 2.132 33 A HA 0.100 4.426 4.320 0.009 0.000 0.213 33 A C 0.894 178.444 177.584 -0.055 0.000 1.154 33 A CA -0.012 51.995 52.037 -0.052 0.000 0.753 33 A CB -0.034 18.935 19.000 -0.052 0.000 0.826 33 A HN 0.035 nan 8.150 nan 0.000 0.469 34 L N 0.960 122.134 121.223 -0.082 0.000 2.375 34 L HA 0.313 4.658 4.340 0.009 0.000 0.271 34 L C 1.132 177.999 176.870 -0.006 0.000 1.107 34 L CA 0.233 55.058 54.840 -0.026 0.000 0.806 34 L CB 1.294 43.370 42.059 0.028 0.000 1.146 34 L HN 0.319 nan 8.230 nan 0.000 0.447 35 S N 0.189 115.906 115.700 0.029 0.000 2.624 35 S HA 0.147 4.623 4.470 0.009 0.000 0.263 35 S C 0.634 175.293 174.600 0.099 0.000 1.287 35 S CA -0.568 57.656 58.200 0.041 0.000 0.990 35 S CB 0.608 63.828 63.200 0.034 0.000 0.950 35 S HN 0.597 nan 8.310 nan 0.000 0.561 36 D N 0.411 120.871 120.400 0.100 0.000 2.178 36 D HA -0.069 4.576 4.640 0.009 0.000 0.201 36 D C 1.735 178.144 176.300 0.182 0.000 0.980 36 D CA 1.222 55.324 54.000 0.170 0.000 0.842 36 D CB -0.166 40.713 40.800 0.131 0.000 0.948 36 D HN 0.699 nan 8.370 nan 0.000 0.472 37 K N 0.374 120.839 120.400 0.108 0.000 2.025 37 K HA -0.114 4.211 4.320 0.009 0.000 0.207 37 K C 1.992 178.619 176.600 0.044 0.000 1.049 37 K CA 0.978 57.302 56.287 0.061 0.000 0.933 37 K CB 0.099 32.612 32.500 0.021 0.000 0.714 37 K HN 0.098 nan 8.250 nan 0.000 0.438 38 Q N -0.507 119.333 119.800 0.066 0.000 2.170 38 Q HA -0.190 4.156 4.340 0.009 0.000 0.203 38 Q C 1.846 177.933 176.000 0.145 0.000 0.976 38 Q CA 1.429 57.270 55.803 0.064 0.000 0.858 38 Q CB -0.194 28.581 28.738 0.061 0.000 0.907 38 Q HN 0.544 nan 8.270 nan 0.000 0.433 39 W N 1.283 122.577 121.300 -0.010 0.000 2.388 39 W HA -0.174 4.493 4.660 0.011 0.000 0.294 39 W C 2.219 178.765 176.519 0.045 0.000 1.212 39 W CA 1.591 58.941 57.345 0.010 0.000 1.271 39 W CB 0.029 29.479 29.460 -0.017 0.000 1.126 39 W HN 0.245 nan 8.180 nan 0.000 0.535 40 S N 0.894 116.627 115.700 0.055 0.000 2.399 40 S HA -0.206 4.270 4.470 0.009 0.000 0.231 40 S C 1.715 176.350 174.600 0.058 0.000 1.022 40 S CA 1.076 59.312 58.200 0.060 0.000 0.983 40 S CB -0.443 62.909 63.200 0.254 0.000 0.803 40 S HN 0.112 nan 8.310 nan 0.000 0.480 41 R N 0.417 120.895 120.500 -0.037 0.000 2.066 41 R HA 0.089 4.435 4.340 0.009 0.000 0.232 41 R C 2.098 178.385 176.300 -0.022 0.000 1.131 41 R CA 1.592 57.657 56.100 -0.059 0.000 0.955 41 R CB -1.482 28.716 30.300 -0.169 0.000 0.851 41 R HN 0.658 nan 8.270 nan 0.000 0.432 42 Y N 0.547 120.706 120.300 -0.234 0.000 2.224 42 Y HA -0.121 4.434 4.550 0.009 0.000 0.289 42 Y C 1.642 177.261 175.900 -0.469 0.000 1.146 42 Y CA 1.474 59.382 58.100 -0.321 0.000 1.182 42 Y CB -0.142 38.074 38.460 -0.406 0.000 0.983 42 Y HN -0.021 nan 8.280 nan 0.000 0.524 43 L N -1.865 118.822 121.223 -0.893 0.000 2.095 43 L HA -0.121 4.225 4.340 0.009 0.000 0.204 43 L C 1.278 177.550 176.870 -0.996 0.000 1.080 43 L CA 1.163 55.283 54.840 -1.200 0.000 0.759 43 L CB -0.326 40.731 42.059 -1.670 0.000 0.914 43 L HN 0.154 nan 8.230 nan 0.000 0.439 44 F N -2.842 117.020 119.950 -0.146 0.000 2.728 44 F HA 0.224 4.756 4.527 0.008 0.000 0.314 44 F C 0.098 175.808 175.800 -0.150 0.000 1.094 44 F CA -0.973 56.949 58.000 -0.129 0.000 1.217 44 F CB -0.088 38.831 39.000 -0.135 0.000 1.056 44 F HN -0.190 nan 8.300 nan 0.000 0.577 45 Y N 1.097 121.395 120.300 -0.002 0.000 2.360 45 Y HA 0.721 5.276 4.550 0.007 0.000 0.337 45 Y C 0.379 176.268 175.900 -0.019 0.000 1.039 45 Y CA -1.042 57.063 58.100 0.008 0.000 1.109 45 Y CB 1.177 39.649 38.460 0.020 0.000 1.201 45 Y HN -0.319 nan 8.280 nan 0.000 0.458 46 R N 1.526 122.109 120.500 0.139 0.000 2.680 46 R HA 0.253 4.598 4.340 0.009 0.000 0.269 46 R C -1.122 175.267 176.300 0.148 0.000 1.026 46 R CA -1.153 55.020 56.100 0.121 0.000 0.889 46 R CB 1.901 32.249 30.300 0.080 0.000 1.241 46 R HN 0.772 nan 8.270 nan 0.000 0.463 47 Q N 0.957 120.883 119.800 0.209 0.000 2.421 47 Q HA 0.087 4.432 4.340 0.009 0.000 0.255 47 Q C 0.113 176.192 176.000 0.131 0.000 1.013 47 Q CA 0.388 56.326 55.803 0.226 0.000 0.895 47 Q CB 0.600 29.553 28.738 0.358 0.000 1.271 47 Q HN 0.358 nan 8.270 nan 0.000 0.460 48 N N 1.073 119.735 118.700 -0.063 0.000 2.628 48 N HA 0.109 4.854 4.740 0.009 0.000 0.299 48 N C -1.509 173.797 175.510 -0.339 0.000 1.834 48 N CA -0.126 52.746 53.050 -0.297 0.000 0.871 48 N CB 0.429 38.829 38.487 -0.146 0.000 1.377 48 N HN 0.278 nan 8.380 nan 0.000 0.493 49 K N 0.689 120.857 120.400 -0.386 0.000 2.436 49 K HA 0.005 4.331 4.320 0.009 0.000 0.275 49 K C 0.143 176.622 176.600 -0.201 0.000 0.999 49 K CA 0.256 56.434 56.287 -0.182 0.000 0.980 49 K CB 0.722 33.251 32.500 0.048 0.000 0.919 49 K HN 0.112 nan 8.250 nan 0.000 0.484 50 K N 2.237 122.588 120.400 -0.081 0.000 2.300 50 K HA 0.322 4.647 4.320 0.009 0.000 0.264 50 K C -0.212 176.389 176.600 0.002 0.000 1.083 50 K CA -0.054 56.204 56.287 -0.049 0.000 0.958 50 K CB 0.209 32.689 32.500 -0.035 0.000 1.318 50 K HN 0.805 nan 8.250 nan 0.000 0.448 51 G N 3.268 112.084 108.800 0.028 0.000 2.288 51 G HA2 -0.041 3.925 3.960 0.009 0.000 0.227 51 G HA3 -0.041 3.925 3.960 0.009 0.000 0.227 51 G C -0.904 174.065 174.900 0.115 0.000 1.339 51 G CA -0.994 44.143 45.100 0.062 0.000 1.057 51 G HN 0.445 nan 8.290 nan 0.000 0.470 52 I N 1.150 121.796 120.570 0.127 0.000 2.668 52 I HA 0.395 4.570 4.170 0.009 0.000 0.285 52 I C -0.308 175.976 176.117 0.278 0.000 1.168 52 I CA 0.416 61.818 61.300 0.170 0.000 1.424 52 I CB 0.289 38.366 38.000 0.130 0.000 1.377 52 I HN 0.397 nan 8.210 nan 0.000 0.560 53 F N 6.221 126.227 119.950 0.093 0.000 2.556 53 F HA 0.651 5.181 4.527 0.006 0.000 0.314 53 F C -0.319 175.571 175.800 0.150 0.000 1.106 53 F CA -1.093 56.971 58.000 0.106 0.000 0.911 53 F CB 1.563 40.615 39.000 0.088 0.000 1.190 53 F HN 0.426 nan 8.300 nan 0.000 0.448 54 A N 5.881 128.482 122.820 -0.366 0.000 2.279 54 A HA 0.573 4.898 4.320 0.009 0.000 0.306 54 A C -0.535 176.625 177.584 -0.707 0.000 1.300 54 A CA -0.304 51.581 52.037 -0.254 0.000 0.925 54 A CB -0.244 18.777 19.000 0.035 0.000 1.152 54 A HN 0.806 nan 8.150 nan 0.000 0.544 55 E N 2.490 122.437 120.200 -0.422 0.000 2.404 55 E HA 0.772 5.128 4.350 0.009 0.000 0.264 55 E C -0.855 175.519 176.600 -0.377 0.000 0.946 55 E CA -1.207 54.905 56.400 -0.480 0.000 0.806 55 E CB 1.411 30.956 29.700 -0.257 0.000 1.334 55 E HN 0.569 nan 8.360 nan 0.000 0.429 56 R N -0.189 119.971 120.500 -0.568 0.000 2.803 56 R HA 0.557 4.903 4.340 0.009 0.000 0.276 56 R C -1.395 174.476 176.300 -0.715 0.000 0.978 56 R CA -0.719 55.117 56.100 -0.440 0.000 0.939 56 R CB 1.552 31.732 30.300 -0.199 0.000 1.179 56 R HN 0.538 nan 8.270 nan 0.000 0.472 57 W N 0.591 121.493 121.300 -0.664 0.000 3.127 57 W HA 0.531 5.194 4.660 0.005 0.000 0.330 57 W C -1.150 174.714 176.519 -1.093 0.000 1.187 57 W CA -0.749 56.114 57.345 -0.802 0.000 1.198 57 W CB 1.974 30.929 29.460 -0.843 0.000 1.408 57 W HN 0.196 nan 8.180 nan 0.000 0.529 58 V N 2.182 121.733 119.914 -0.604 0.000 2.588 58 V HA 0.357 4.483 4.120 0.009 0.000 0.304 58 V C -0.654 175.407 176.094 -0.055 0.000 1.042 58 V CA -0.748 61.110 62.300 -0.737 0.000 0.877 58 V CB 1.537 32.383 31.823 -1.629 0.000 0.996 58 V HN 0.705 nan 8.190 nan 0.000 0.425 59 H N 6.074 125.135 119.070 -0.015 0.000 2.998 59 H HA 0.344 4.906 4.556 0.010 0.000 0.241 59 H C 1.339 176.504 175.328 -0.271 0.000 1.852 59 H CA 0.166 56.082 56.048 -0.220 0.000 1.419 59 H CB 0.897 30.584 29.762 -0.124 0.000 1.793 59 H HN 0.935 nan 8.280 nan 0.000 0.553 60 A N 3.305 126.040 122.820 -0.141 0.000 1.948 60 A HA -0.204 4.122 4.320 0.009 0.000 0.220 60 A C 2.273 179.721 177.584 -0.227 0.000 1.177 60 A CA 1.598 53.540 52.037 -0.158 0.000 0.636 60 A CB -0.457 18.491 19.000 -0.087 0.000 0.815 60 A HN 0.685 nan 8.150 nan 0.000 0.449 61 A N -1.694 120.950 122.820 -0.293 0.000 2.278 61 A HA 0.498 4.823 4.320 0.009 0.000 0.212 61 A C 1.363 178.640 177.584 -0.511 0.000 1.213 61 A CA 1.145 53.001 52.037 -0.301 0.000 0.840 61 A CB -0.507 18.385 19.000 -0.180 0.000 0.866 61 A HN 0.773 nan 8.150 nan 0.000 0.489 62 G N -1.222 107.012 108.800 -0.942 0.000 3.190 62 G HA2 0.178 4.144 3.960 0.009 0.000 0.191 62 G HA3 0.178 4.144 3.960 0.009 0.000 0.191 62 G C 1.275 175.862 174.900 -0.523 0.000 1.523 62 G CA 0.593 45.123 45.100 -0.950 0.000 0.842 62 G HN 0.721 nan 8.290 nan 0.000 0.782 63 C N 0.136 119.193 119.300 -0.404 0.000 2.472 63 C HA 0.381 4.846 4.460 0.009 0.000 0.278 63 C C 1.673 176.624 174.990 -0.064 0.000 1.447 63 C CA 0.431 59.382 59.018 -0.112 0.000 1.773 63 C CB -1.362 26.397 27.740 0.032 0.000 1.793 63 C HN 0.663 nan 8.230 nan 0.000 0.544 64 R N -0.324 120.104 120.500 -0.120 0.000 3.758 64 R HA -0.134 4.211 4.340 0.009 0.000 0.299 64 R C -0.657 175.661 176.300 0.031 0.000 1.182 64 R CA 0.924 56.987 56.100 -0.061 0.000 0.809 64 R CB -1.360 28.913 30.300 -0.045 0.000 1.249 64 R HN 0.593 nan 8.270 nan 0.000 0.497 65 K N 0.088 120.552 120.400 0.106 0.000 2.110 65 K HA 0.266 4.592 4.320 0.009 0.000 0.263 65 K C 0.057 176.788 176.600 0.219 0.000 0.975 65 K CA -0.349 56.063 56.287 0.207 0.000 0.895 65 K CB 0.655 33.290 32.500 0.225 0.000 1.060 65 K HN -0.020 nan 8.250 nan 0.000 0.448 66 W N 2.652 124.040 121.300 0.147 0.000 2.381 66 W HA 0.408 5.072 4.660 0.007 0.000 0.329 66 W C 0.176 176.789 176.519 0.157 0.000 1.157 66 W CA -0.080 57.298 57.345 0.055 0.000 1.240 66 W CB 0.504 29.946 29.460 -0.031 0.000 1.199 66 W HN 0.494 nan 8.180 nan 0.000 0.579 67 F N -0.132 119.951 119.950 0.220 0.000 2.713 67 F HA 0.558 5.090 4.527 0.007 0.000 0.311 67 F C -1.113 174.658 175.800 -0.047 0.000 1.141 67 F CA -1.818 56.213 58.000 0.052 0.000 0.939 67 F CB 0.744 39.757 39.000 0.021 0.000 1.325 67 F HN 0.319 nan 8.300 nan 0.000 0.453 68 N N 0.262 118.897 118.700 -0.108 0.000 2.485 68 N HA 0.893 5.638 4.740 0.009 0.000 0.280 68 N C -1.404 173.982 175.510 -0.207 0.000 1.205 68 N CA -0.770 52.012 53.050 -0.446 0.000 0.959 68 N CB 1.941 39.730 38.487 -1.164 0.000 1.206 68 N HN 1.002 nan 8.380 nan 0.000 0.545 69 A N 0.230 123.049 122.820 -0.002 0.000 2.605 69 A HA 0.532 4.857 4.320 0.009 0.000 0.294 69 A C -1.900 175.945 177.584 0.435 0.000 1.062 69 A CA -0.631 51.641 52.037 0.392 0.000 0.682 69 A CB 0.880 20.264 19.000 0.640 0.000 1.278 69 A HN 0.486 nan 8.150 nan 0.000 0.410 70 L N 1.426 122.930 121.223 0.468 0.000 2.305 70 L HA 0.743 5.088 4.340 0.009 0.000 0.284 70 L C 0.202 177.232 176.870 0.267 0.000 1.013 70 L CA -0.432 54.603 54.840 0.324 0.000 0.819 70 L CB 1.603 43.822 42.059 0.267 0.000 1.227 70 L HN 0.831 nan 8.230 nan 0.000 0.417 71 R N 1.802 122.409 120.500 0.179 0.000 2.673 71 R HA 0.242 4.588 4.340 0.009 0.000 0.281 71 R C -1.217 175.135 176.300 0.087 0.000 0.991 71 R CA -0.718 55.377 56.100 -0.007 0.000 0.896 71 R CB 2.100 32.237 30.300 -0.270 0.000 1.201 71 R HN 0.536 nan 8.270 nan 0.000 0.457 72 D N 2.733 123.162 120.400 0.048 0.000 2.352 72 D HA -0.004 4.641 4.640 0.009 0.000 0.245 72 D C 0.742 177.115 176.300 0.122 0.000 1.224 72 D CA 0.124 54.178 54.000 0.089 0.000 0.879 72 D CB 1.484 42.323 40.800 0.065 0.000 1.057 72 D HN 0.698 nan 8.370 nan 0.000 0.491 73 T N 0.455 115.084 114.554 0.125 0.000 3.077 73 T HA -0.071 4.285 4.350 0.009 0.000 0.269 73 T C 1.669 176.508 174.700 0.232 0.000 1.146 73 T CA 0.476 62.655 62.100 0.132 0.000 1.091 73 T CB 0.142 69.007 68.868 -0.005 0.000 0.892 73 T HN 0.213 nan 8.240 nan 0.000 0.533 74 V N 2.074 122.071 119.914 0.138 0.000 2.521 74 V HA 0.001 4.126 4.120 0.009 0.000 0.239 74 V C 3.051 179.073 176.094 -0.120 0.000 1.053 74 V CA 1.620 63.941 62.300 0.035 0.000 1.073 74 V CB -0.622 31.197 31.823 -0.007 0.000 0.746 74 V HN 0.706 nan 8.190 nan 0.000 0.476 75 T N -4.114 110.404 114.554 -0.060 0.000 3.067 75 T HA -0.080 4.276 4.350 0.009 0.000 0.261 75 T C 1.068 175.725 174.700 -0.070 0.000 1.110 75 T CA 0.560 62.578 62.100 -0.137 0.000 1.113 75 T CB -0.180 68.661 68.868 -0.046 0.000 0.917 75 T HN 0.334 nan 8.240 nan 0.000 0.499 76 Y N 0.113 120.376 120.300 -0.062 0.000 4.907 76 Y HA -0.163 4.391 4.550 0.007 0.000 0.246 76 Y C 0.351 176.147 175.900 -0.173 0.000 0.968 76 Y CA -0.022 58.011 58.100 -0.113 0.000 1.961 76 Y CB -2.474 35.947 38.460 -0.066 0.000 1.487 76 Y HN 0.558 nan 8.280 nan 0.000 0.575 77 E N 0.543 120.769 120.200 0.043 0.000 2.290 77 E HA 0.274 4.630 4.350 0.009 0.000 0.277 77 E C -0.294 176.293 176.600 -0.021 0.000 1.035 77 E CA -0.365 56.056 56.400 0.035 0.000 0.873 77 E CB 0.340 30.075 29.700 0.059 0.000 1.029 77 E HN 0.050 nan 8.360 nan 0.000 0.419 78 F N 3.614 123.611 119.950 0.079 0.000 2.443 78 F HA 0.097 4.634 4.527 0.015 0.000 0.353 78 F C 1.495 177.339 175.800 0.075 0.000 1.101 78 F CA 0.081 58.128 58.000 0.079 0.000 1.226 78 F CB 0.881 39.893 39.000 0.020 0.000 1.140 78 F HN 0.393 nan 8.300 nan 0.000 0.557 79 K N 1.944 122.504 120.400 0.268 0.000 2.391 79 K HA 0.511 4.837 4.320 0.009 0.000 0.197 79 K C -0.222 176.488 176.600 0.184 0.000 1.087 79 K CA 0.275 56.671 56.287 0.181 0.000 1.012 79 K CB 0.856 33.439 32.500 0.138 0.000 0.925 79 K HN 0.561 nan 8.250 nan 0.000 0.547 80 A N 0.990 123.966 122.820 0.260 0.000 2.599 80 A HA 0.620 4.946 4.320 0.009 0.000 0.294 80 A C -1.677 176.111 177.584 0.340 0.000 1.055 80 A CA -0.678 51.506 52.037 0.245 0.000 0.683 80 A CB 1.152 20.274 19.000 0.202 0.000 1.278 80 A HN -0.016 nan 8.150 nan 0.000 0.412 81 I N 2.033 122.765 120.570 0.270 0.000 2.499 81 I HA 0.550 4.726 4.170 0.009 0.000 0.288 81 I C -0.956 175.343 176.117 0.304 0.000 1.048 81 I CA -0.306 61.124 61.300 0.217 0.000 1.062 81 I CB 1.152 39.106 38.000 -0.076 0.000 1.238 81 I HN 0.852 nan 8.210 nan 0.000 0.426 82 Y N 4.433 124.819 120.300 0.143 0.000 2.625 82 Y HA 0.724 5.279 4.550 0.008 0.000 0.338 82 Y C -3.024 172.980 175.900 0.174 0.000 1.123 82 Y CA -2.988 55.186 58.100 0.124 0.000 1.046 82 Y CB 0.827 39.361 38.460 0.124 0.000 1.299 82 Y HN 0.273 nan 8.280 nan 0.000 0.464 83 P HA -0.024 nan 4.420 nan 0.000 0.264 83 P C 0.360 177.734 177.300 0.124 0.000 1.179 83 P CA 1.294 64.497 63.100 0.172 0.000 0.763 83 P CB 0.895 32.701 31.700 0.177 0.000 0.806 84 A N 3.853 126.747 122.820 0.123 0.000 1.917 84 A HA -0.124 4.202 4.320 0.009 0.000 0.219 84 A C 2.057 179.683 177.584 0.070 0.000 1.182 84 A CA 2.194 54.276 52.037 0.075 0.000 0.633 84 A CB -1.503 17.570 19.000 0.122 0.000 0.819 84 A HN 0.654 nan 8.150 nan 0.000 0.448 85 G N -1.559 107.307 108.800 0.109 0.000 3.088 85 G HA2 0.454 4.419 3.960 0.009 0.000 0.217 85 G HA3 0.454 4.419 3.960 0.009 0.000 0.217 85 G C 0.477 175.483 174.900 0.177 0.000 1.159 85 G CA 0.612 45.783 45.100 0.119 0.000 0.760 85 G HN 0.768 nan 8.290 nan 0.000 0.550 86 A N 1.233 124.202 122.820 0.248 0.000 2.340 86 A HA 0.699 5.024 4.320 0.009 0.000 0.268 86 A C -1.948 175.877 177.584 0.401 0.000 1.100 86 A CA -1.234 50.977 52.037 0.291 0.000 0.803 86 A CB 0.852 20.057 19.000 0.341 0.000 1.043 86 A HN 0.168 nan 8.150 nan 0.000 0.488 87 P HA 0.168 nan 4.420 nan 0.000 0.274 87 P C -0.463 176.799 177.300 -0.063 0.000 1.246 87 P CA -0.620 62.501 63.100 0.036 0.000 0.795 87 P CB 0.511 32.182 31.700 -0.049 0.000 1.006 88 R N 2.688 123.012 120.500 -0.293 0.000 2.480 88 R HA 0.091 4.436 4.340 0.009 0.000 0.303 88 R C -1.731 174.367 176.300 -0.336 0.000 0.985 88 R CA -0.718 55.216 56.100 -0.276 0.000 1.051 88 R CB -0.203 29.998 30.300 -0.164 0.000 0.935 88 R HN 0.397 nan 8.270 nan 0.000 0.410 89 P HA 0.112 nan 4.420 nan 0.000 0.344 89 P C -1.152 176.045 177.300 -0.171 0.000 1.321 89 P CA -0.077 62.848 63.100 -0.293 0.000 0.773 89 P CB 0.473 32.002 31.700 -0.286 0.000 1.723 90 E N -0.117 120.015 120.200 -0.113 0.000 3.990 90 E HA 0.229 4.584 4.350 0.009 0.000 0.246 90 E C 0.658 177.238 176.600 -0.033 0.000 1.179 90 E CA -0.466 55.896 56.400 -0.063 0.000 1.287 90 E CB -0.578 29.083 29.700 -0.065 0.000 1.241 90 E HN 0.332 nan 8.360 nan 0.000 0.406 91 I N 0.000 120.560 120.570 -0.017 0.000 2.984 91 I HA 0.000 4.175 4.170 0.009 0.000 0.288 91 I CA 0.000 61.304 61.300 0.006 0.000 1.566 91 I CB 0.000 38.016 38.000 0.026 0.000 1.214 91 I HN 0.000 nan 8.210 nan 0.000 0.494