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 3dl3_1_H DATA FIRST_RESID 5 DATA SEQUENCE RIPKNWTIQR STPFFTKDNV PEALLTHHNT AVDVFGQICV XEGVVTYYGF DATA SEQUENCE ANSEATEPEI KVVINAGQFA TSPPQYWHRI ELSDDAQFNI NFWSD 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 175.905 176.300 -0.658 0.000 0.893 5 R CA 0.000 55.869 56.100 -0.385 0.000 0.921 5 R CB 0.000 30.169 30.300 -0.218 0.000 0.687 6 I N 6.368 126.321 120.570 -1.028 0.000 2.671 6 I HA 0.075 4.257 4.170 0.021 0.000 0.285 6 I C -1.701 173.990 176.117 -0.710 0.000 1.148 6 I CA -1.108 59.462 61.300 -1.216 0.000 1.386 6 I CB 0.263 37.538 38.000 -1.210 0.000 1.406 6 I HN 0.035 nan 8.210 nan 0.000 0.540 7 P HA -0.015 nan 4.420 nan 0.000 0.266 7 P C 0.124 177.314 177.300 -0.185 0.000 1.193 7 P CA -0.099 62.758 63.100 -0.405 0.000 0.770 7 P CB 0.721 32.132 31.700 -0.482 0.000 0.836 8 K N 1.922 122.269 120.400 -0.088 0.000 2.160 8 K HA -0.179 4.154 4.320 0.021 0.000 0.206 8 K C 1.656 178.323 176.600 0.112 0.000 1.047 8 K CA 1.821 58.103 56.287 -0.007 0.000 0.930 8 K CB -0.482 32.015 32.500 -0.004 0.000 0.720 8 K HN 0.555 nan 8.250 nan 0.000 0.450 9 N N -0.232 118.579 118.700 0.185 0.000 2.521 9 N HA -0.102 4.651 4.740 0.021 0.000 0.188 9 N C -0.455 175.319 175.510 0.440 0.000 1.146 9 N CA 0.326 53.541 53.050 0.275 0.000 0.893 9 N CB -0.040 38.602 38.487 0.258 0.000 0.975 9 N HN 0.098 nan 8.380 nan 0.000 0.451 10 W N 1.512 122.897 121.300 0.140 0.000 2.261 10 W HA 0.434 5.106 4.660 0.020 0.000 0.323 10 W C 0.769 177.535 176.519 0.411 0.000 1.243 10 W CA -0.450 57.045 57.345 0.251 0.000 1.210 10 W CB 0.817 30.443 29.460 0.276 0.000 1.149 10 W HN -0.248 nan 8.180 nan 0.000 0.562 11 T N 3.558 118.367 114.554 0.425 0.000 2.908 11 T HA 0.577 4.940 4.350 0.021 0.000 0.290 11 T C -0.397 174.232 174.700 -0.118 0.000 1.034 11 T CA -0.819 61.388 62.100 0.178 0.000 1.010 11 T CB 0.559 69.448 68.868 0.035 0.000 1.068 11 T HN 0.215 nan 8.240 nan 0.000 0.481 12 I N 4.780 124.972 120.570 -0.630 0.000 2.581 12 I HA 0.070 4.252 4.170 0.021 0.000 0.285 12 I C 1.409 177.337 176.117 -0.316 0.000 1.129 12 I CA -0.232 60.618 61.300 -0.749 0.000 1.397 12 I CB 0.986 38.416 38.000 -0.950 0.000 1.399 12 I HN 0.643 nan 8.210 nan 0.000 0.537 13 Q N 5.718 125.415 119.800 -0.172 0.000 2.354 13 Q HA 0.214 4.566 4.340 0.021 0.000 0.203 13 Q C 0.339 176.300 176.000 -0.066 0.000 0.933 13 Q CA 0.770 56.516 55.803 -0.095 0.000 0.901 13 Q CB 0.406 29.111 28.738 -0.056 0.000 1.007 13 Q HN 0.578 nan 8.270 nan 0.000 0.495 14 R N -0.724 119.758 120.500 -0.029 0.000 2.633 14 R HA 0.385 4.737 4.340 0.021 0.000 0.255 14 R C -1.342 174.995 176.300 0.062 0.000 1.106 14 R CA -0.098 56.013 56.100 0.018 0.000 0.959 14 R CB 1.811 32.145 30.300 0.056 0.000 1.259 14 R HN -0.133 nan 8.270 nan 0.000 0.453 15 S N 0.312 116.002 115.700 -0.018 0.000 2.513 15 S HA 0.432 4.915 4.470 0.021 0.000 0.299 15 S C -0.635 173.927 174.600 -0.064 0.000 1.087 15 S CA -0.437 57.723 58.200 -0.067 0.000 1.012 15 S CB 2.192 65.290 63.200 -0.169 0.000 1.044 15 S HN 0.468 nan 8.310 nan 0.000 0.485 16 T N 3.939 118.438 114.554 -0.092 0.000 2.922 16 T HA 0.524 4.886 4.350 0.021 0.000 0.285 16 T C -2.220 172.212 174.700 -0.447 0.000 1.005 16 T CA -1.760 60.227 62.100 -0.187 0.000 1.061 16 T CB 0.639 69.457 68.868 -0.084 0.000 1.007 16 T HN 0.362 nan 8.240 nan 0.000 0.502 17 P HA 0.268 nan 4.420 nan 0.000 0.286 17 P C -0.461 176.355 177.300 -0.806 0.000 1.293 17 P CA -0.551 62.207 63.100 -0.570 0.000 0.770 17 P CB 0.388 31.862 31.700 -0.377 0.000 1.206 18 F N -0.681 118.987 119.950 -0.469 0.000 2.529 18 F HA 0.195 4.730 4.527 0.014 0.000 0.365 18 F C 0.737 176.221 175.800 -0.527 0.000 1.102 18 F CA 0.840 58.572 58.000 -0.446 0.000 1.271 18 F CB -0.460 38.415 39.000 -0.208 0.000 1.120 18 F HN 0.037 nan 8.300 nan 0.000 0.579 19 F N 0.826 120.653 119.950 -0.205 0.000 2.492 19 F HA 0.630 5.169 4.527 0.019 0.000 0.327 19 F C 0.425 176.145 175.800 -0.133 0.000 1.079 19 F CA -0.934 56.890 58.000 -0.293 0.000 0.967 19 F CB 1.870 40.494 39.000 -0.627 0.000 1.169 19 F HN 0.445 nan 8.300 nan 0.000 0.472 20 T N -2.092 112.606 114.554 0.241 0.000 2.804 20 T HA 0.338 4.701 4.350 0.021 0.000 0.290 20 T C 0.588 175.418 174.700 0.216 0.000 1.099 20 T CA -0.927 61.305 62.100 0.219 0.000 1.011 20 T CB 1.779 70.724 68.868 0.128 0.000 1.291 20 T HN 0.537 nan 8.240 nan 0.000 0.523 21 K N -0.221 120.284 120.400 0.174 0.000 2.442 21 K HA -0.074 4.259 4.320 0.021 0.000 0.198 21 K C 0.765 177.427 176.600 0.102 0.000 1.044 21 K CA 1.163 57.533 56.287 0.138 0.000 0.948 21 K CB -0.134 32.431 32.500 0.109 0.000 0.762 21 K HN 0.457 nan 8.250 nan 0.000 0.472 22 D N 0.097 120.556 120.400 0.100 0.000 2.216 22 D HA -0.083 4.569 4.640 0.021 0.000 0.208 22 D C 0.984 177.333 176.300 0.081 0.000 0.960 22 D CA 0.982 55.029 54.000 0.079 0.000 0.861 22 D CB 0.081 40.923 40.800 0.070 0.000 0.985 22 D HN 0.394 nan 8.370 nan 0.000 0.493 23 N N -0.451 118.316 118.700 0.113 0.000 2.159 23 N HA -0.003 4.750 4.740 0.021 0.000 0.217 23 N C 0.090 175.643 175.510 0.072 0.000 1.223 23 N CA -0.290 52.831 53.050 0.118 0.000 0.896 23 N CB 0.101 38.693 38.487 0.175 0.000 1.064 23 N HN -0.088 nan 8.380 nan 0.000 0.518 24 V N 2.262 122.192 119.914 0.028 0.000 2.557 24 V HA 0.154 4.286 4.120 0.021 0.000 0.301 24 V C -2.068 173.881 176.094 -0.242 0.000 1.026 24 V CA -1.122 61.056 62.300 -0.205 0.000 1.137 24 V CB 0.102 31.939 31.823 0.023 0.000 0.917 24 V HN 0.157 nan 8.190 nan 0.000 0.484 25 P HA 0.115 nan 4.420 nan 0.000 0.265 25 P C 0.526 177.733 177.300 -0.154 0.000 1.193 25 P CA 0.149 63.096 63.100 -0.256 0.000 0.765 25 P CB 0.434 31.943 31.700 -0.318 0.000 0.823 26 E N 2.126 122.275 120.200 -0.085 0.000 2.338 26 E HA -0.163 4.199 4.350 0.021 0.000 0.197 26 E C 1.730 178.302 176.600 -0.047 0.000 1.007 26 E CA 0.861 57.234 56.400 -0.044 0.000 0.849 26 E CB -0.136 29.551 29.700 -0.022 0.000 0.774 26 E HN 0.503 nan 8.360 nan 0.000 0.506 27 A N 0.735 123.503 122.820 -0.087 0.000 2.015 27 A HA -0.107 4.226 4.320 0.021 0.000 0.219 27 A C 2.030 179.499 177.584 -0.192 0.000 1.163 27 A CA 0.794 52.770 52.037 -0.101 0.000 0.646 27 A CB -0.264 18.662 19.000 -0.123 0.000 0.806 27 A HN 0.158 nan 8.150 nan 0.000 0.448 28 L N -0.838 120.246 121.223 -0.233 0.000 2.341 28 L HA 0.038 4.391 4.340 0.021 0.000 0.214 28 L C 1.927 178.841 176.870 0.074 0.000 1.115 28 L CA 0.300 54.994 54.840 -0.242 0.000 0.820 28 L CB -0.265 41.729 42.059 -0.109 0.000 0.944 28 L HN 0.332 nan 8.230 nan 0.000 0.452 29 L N -0.530 120.723 121.223 0.051 0.000 2.478 29 L HA 0.025 4.378 4.340 0.021 0.000 0.223 29 L C 1.092 178.021 176.870 0.100 0.000 1.140 29 L CA 0.369 55.260 54.840 0.086 0.000 0.842 29 L CB -0.734 41.358 42.059 0.055 0.000 0.953 29 L HN 0.386 nan 8.230 nan 0.000 0.452 30 T N -5.219 109.407 114.554 0.120 0.000 2.858 30 T HA 0.356 4.719 4.350 0.021 0.000 0.285 30 T C -0.249 174.575 174.700 0.206 0.000 1.052 30 T CA -0.841 61.344 62.100 0.141 0.000 1.009 30 T CB 1.093 70.025 68.868 0.107 0.000 1.241 30 T HN -0.101 nan 8.240 nan 0.000 0.542 31 H N 2.228 121.293 119.070 -0.009 0.000 3.140 31 H HA 0.312 4.879 4.556 0.019 0.000 0.316 31 H C 0.676 176.143 175.328 0.232 0.000 0.986 31 H CA 1.582 57.635 56.048 0.009 0.000 1.397 31 H CB -0.141 29.561 29.762 -0.100 0.000 1.377 31 H HN 0.831 nan 8.280 nan 0.000 0.585 32 H N 0.879 120.007 119.070 0.097 0.000 3.005 32 H HA 0.282 4.856 4.556 0.029 0.000 0.311 32 H C -1.387 173.644 175.328 -0.496 0.000 1.366 32 H CA -1.071 54.877 56.048 -0.166 0.000 1.210 32 H CB 1.084 30.757 29.762 -0.149 0.000 1.894 32 H HN 0.697 nan 8.280 nan 0.000 0.520 33 N N 0.285 118.636 118.700 -0.582 0.000 2.610 33 N HA 0.248 5.001 4.740 0.021 0.000 0.264 33 N C -0.551 174.887 175.510 -0.119 0.000 1.348 33 N CA -0.106 52.666 53.050 -0.463 0.000 0.819 33 N CB 1.761 39.578 38.487 -1.116 0.000 1.521 33 N HN 0.813 nan 8.380 nan 0.000 0.497 34 T N -2.533 112.056 114.554 0.058 0.000 2.788 34 T HA 0.693 5.056 4.350 0.021 0.000 0.280 34 T C 0.936 175.637 174.700 0.002 0.000 0.984 34 T CA -0.399 61.773 62.100 0.120 0.000 0.972 34 T CB 0.352 69.385 68.868 0.274 0.000 1.039 34 T HN 0.801 nan 8.240 nan 0.000 0.530 35 A N 0.692 123.518 122.820 0.011 0.000 2.281 35 A HA 0.395 4.727 4.320 0.021 0.000 0.271 35 A C 1.896 179.489 177.584 0.015 0.000 1.196 35 A CA -0.183 51.849 52.037 -0.009 0.000 0.807 35 A CB -0.527 18.460 19.000 -0.021 0.000 1.138 35 A HN 0.860 nan 8.150 nan 0.000 0.506 36 V N -0.113 119.812 119.914 0.018 0.000 2.332 36 V HA -0.152 3.981 4.120 0.021 0.000 0.248 36 V C 0.768 176.903 176.094 0.069 0.000 1.055 36 V CA 2.495 64.818 62.300 0.038 0.000 1.038 36 V CB -0.671 31.174 31.823 0.037 0.000 0.651 36 V HN 0.768 nan 8.190 nan 0.000 0.450 37 D N -0.615 119.837 120.400 0.086 0.000 2.957 37 D HA 0.351 5.003 4.640 0.021 0.000 0.352 37 D C -0.772 175.658 176.300 0.216 0.000 1.352 37 D CA 0.206 54.325 54.000 0.197 0.000 0.831 37 D CB 1.079 41.953 40.800 0.124 0.000 1.147 37 D HN 0.165 nan 8.370 nan 0.000 0.467 38 V N 1.384 121.428 119.914 0.216 0.000 2.444 38 V HA 0.413 4.546 4.120 0.021 0.000 0.294 38 V C -0.332 175.983 176.094 0.368 0.000 1.022 38 V CA -0.791 61.705 62.300 0.326 0.000 0.850 38 V CB 1.615 33.572 31.823 0.223 0.000 0.992 38 V HN -0.013 nan 8.190 nan 0.000 0.426 39 F N 2.511 122.812 119.950 0.584 0.000 2.394 39 F HA 0.705 5.244 4.527 0.020 0.000 0.340 39 F C 0.971 177.029 175.800 0.431 0.000 1.105 39 F CA -0.194 58.060 58.000 0.423 0.000 1.124 39 F CB 1.746 40.946 39.000 0.333 0.000 1.145 39 F HN 0.540 nan 8.300 nan 0.000 0.505 40 G N 2.922 112.031 108.800 0.516 0.000 2.368 40 G HA2 0.411 4.383 3.960 0.021 0.000 0.320 40 G HA3 0.411 4.383 3.960 0.021 0.000 0.320 40 G C -1.488 173.550 174.900 0.229 0.000 1.158 40 G CA -0.514 44.765 45.100 0.298 0.000 0.912 40 G HN 0.560 nan 8.290 nan 0.000 0.456 41 Q N 3.186 123.075 119.800 0.148 0.000 2.381 41 Q HA 0.372 4.725 4.340 0.021 0.000 0.263 41 Q C -0.644 175.435 176.000 0.131 0.000 1.030 41 Q CA -0.606 55.292 55.803 0.158 0.000 0.772 41 Q CB 0.950 29.802 28.738 0.190 0.000 1.232 41 Q HN 0.542 nan 8.270 nan 0.000 0.476 42 I N 3.648 124.334 120.570 0.193 0.000 2.337 42 I HA 0.243 4.425 4.170 0.021 0.000 0.291 42 I C -0.378 175.909 176.117 0.283 0.000 1.046 42 I CA -0.598 60.855 61.300 0.255 0.000 1.324 42 I CB 0.693 38.838 38.000 0.242 0.000 1.409 42 I HN 0.578 nan 8.210 nan 0.000 0.494 43 C N 6.582 126.063 119.300 0.302 0.000 2.351 43 C HA 0.666 5.138 4.460 0.021 0.000 0.326 43 C C 0.631 175.834 174.990 0.354 0.000 1.272 43 C CA -0.488 58.709 59.018 0.299 0.000 1.650 43 C CB 1.202 29.063 27.740 0.202 0.000 2.257 43 C HN 0.536 nan 8.230 nan 0.000 0.505 47 G N 0.512 109.337 108.800 0.042 0.000 2.553 47 G HA2 -0.014 3.959 3.960 0.021 0.000 0.242 47 G HA3 -0.014 3.959 3.960 0.021 0.000 0.242 47 G C -0.931 173.995 174.900 0.044 0.000 1.277 47 G CA -0.319 44.809 45.100 0.047 0.000 0.910 47 G HN 1.408 nan 8.290 nan 0.000 0.576 48 V N -0.865 119.073 119.914 0.039 0.000 2.760 48 V HA 0.709 4.841 4.120 0.021 0.000 0.309 48 V C -0.501 175.593 176.094 0.000 0.000 1.077 48 V CA -0.283 62.028 62.300 0.018 0.000 0.910 48 V CB 1.938 33.766 31.823 0.009 0.000 1.008 48 V HN 1.384 nan 8.190 nan 0.000 0.424 49 V N 5.447 125.340 119.914 -0.035 0.000 2.409 49 V HA 0.506 4.639 4.120 0.021 0.000 0.291 49 V C 0.213 176.274 176.094 -0.055 0.000 1.020 49 V CA -0.306 61.940 62.300 -0.091 0.000 0.848 49 V CB 2.152 33.832 31.823 -0.238 0.000 0.990 49 V HN 0.996 nan 8.190 nan 0.000 0.430 50 T N 5.210 119.738 114.554 -0.044 0.000 2.767 50 T HA 0.398 4.761 4.350 0.021 0.000 0.288 50 T C -0.761 173.859 174.700 -0.133 0.000 0.963 50 T CA 0.000 62.029 62.100 -0.119 0.000 1.019 50 T CB 0.425 69.212 68.868 -0.136 0.000 0.923 50 T HN 0.534 nan 8.240 nan 0.000 0.468 51 Y N 3.259 123.370 120.300 -0.314 0.000 2.330 51 Y HA 0.497 5.060 4.550 0.021 0.000 0.336 51 Y C -1.367 174.304 175.900 -0.381 0.000 1.036 51 Y CA -1.084 56.900 58.100 -0.194 0.000 1.125 51 Y CB 0.765 39.170 38.460 -0.092 0.000 1.194 51 Y HN 0.587 nan 8.280 nan 0.000 0.469 52 Y N 4.124 124.215 120.300 -0.348 0.000 2.326 52 Y HA 0.540 5.101 4.550 0.019 0.000 0.331 52 Y C 0.415 175.973 175.900 -0.572 0.000 0.962 52 Y CA -0.985 56.901 58.100 -0.358 0.000 1.167 52 Y CB 1.847 40.149 38.460 -0.264 0.000 1.148 52 Y HN 0.798 nan 8.280 nan 0.000 0.463 53 G N 2.795 111.455 108.800 -0.232 0.000 2.371 53 G HA2 0.629 4.602 3.960 0.021 0.000 0.326 53 G HA3 0.629 4.602 3.960 0.021 0.000 0.326 53 G C -1.490 173.196 174.900 -0.357 0.000 1.127 53 G CA -0.384 44.709 45.100 -0.012 0.000 0.885 53 G HN 0.359 nan 8.290 nan 0.000 0.477 54 F N 0.516 120.379 119.950 -0.145 0.000 2.546 54 F HA 0.536 5.075 4.527 0.020 0.000 0.320 54 F C 1.276 177.033 175.800 -0.071 0.000 1.076 54 F CA -0.464 57.494 58.000 -0.071 0.000 0.928 54 F CB 2.246 41.201 39.000 -0.075 0.000 1.189 54 F HN 0.581 nan 8.300 nan 0.000 0.465 55 A N 2.219 125.169 122.820 0.217 0.000 1.917 55 A HA -0.090 4.243 4.320 0.021 0.000 0.219 55 A C 0.734 178.418 177.584 0.167 0.000 1.182 55 A CA 1.881 54.038 52.037 0.200 0.000 0.633 55 A CB -0.677 18.414 19.000 0.151 0.000 0.819 55 A HN 0.820 nan 8.150 nan 0.000 0.448 56 N N -3.048 115.712 118.700 0.100 0.000 3.204 56 N HA 0.146 4.898 4.740 0.021 0.000 0.285 56 N C 0.566 175.880 175.510 -0.327 0.000 1.536 56 N CA 0.232 53.272 53.050 -0.017 0.000 0.832 56 N CB 0.569 39.037 38.487 -0.032 0.000 1.645 56 N HN 0.154 nan 8.380 nan 0.000 0.586 57 S N -1.002 114.247 115.700 -0.751 0.000 2.423 57 S HA -0.171 4.312 4.470 0.021 0.000 0.231 57 S C 1.027 175.141 174.600 -0.810 0.000 1.014 57 S CA 1.271 58.606 58.200 -1.441 0.000 0.965 57 S CB -0.625 61.722 63.200 -1.422 0.000 0.785 57 S HN 0.729 nan 8.310 nan 0.000 0.495 58 E N 1.103 121.023 120.200 -0.466 0.000 2.481 58 E HA 0.470 4.833 4.350 0.021 0.000 0.198 58 E C 0.654 177.111 176.600 -0.239 0.000 1.027 58 E CA 0.087 56.276 56.400 -0.351 0.000 0.900 58 E CB 0.037 29.591 29.700 -0.243 0.000 0.993 58 E HN 0.532 nan 8.360 nan 0.000 0.482 59 A N 1.439 124.174 122.820 -0.142 0.000 2.445 59 A HA 0.158 4.491 4.320 0.021 0.000 0.242 59 A C 1.024 178.641 177.584 0.054 0.000 1.075 59 A CA 0.546 52.594 52.037 0.019 0.000 0.777 59 A CB 0.894 19.990 19.000 0.161 0.000 1.013 59 A HN 0.158 nan 8.150 nan 0.000 0.493 60 T N -0.066 114.556 114.554 0.113 0.000 2.978 60 T HA 0.183 4.546 4.350 0.021 0.000 0.248 60 T C 0.281 175.169 174.700 0.313 0.000 1.018 60 T CA 0.588 62.768 62.100 0.134 0.000 1.026 60 T CB -0.157 68.727 68.868 0.025 0.000 1.032 60 T HN 0.652 nan 8.240 nan 0.000 0.485 61 E N 2.617 122.973 120.200 0.260 0.000 2.216 61 E HA 0.461 4.824 4.350 0.021 0.000 0.279 61 E C -2.690 173.971 176.600 0.101 0.000 0.997 61 E CA -2.415 54.090 56.400 0.175 0.000 0.817 61 E CB 1.457 31.210 29.700 0.089 0.000 1.096 61 E HN 0.252 nan 8.360 nan 0.000 0.393 62 P HA 0.038 nan 4.420 nan 0.000 0.271 62 P C -0.180 177.033 177.300 -0.145 0.000 1.220 62 P CA 0.038 62.891 63.100 -0.412 0.000 0.768 62 P CB 0.568 32.120 31.700 -0.246 0.000 0.848 63 E N 3.615 123.741 120.200 -0.123 0.000 2.474 63 E HA 0.200 4.563 4.350 0.021 0.000 0.195 63 E C 0.198 176.812 176.600 0.023 0.000 1.039 63 E CA -0.044 56.358 56.400 0.004 0.000 0.881 63 E CB 0.292 30.036 29.700 0.073 0.000 0.970 63 E HN 0.334 nan 8.360 nan 0.000 0.486 64 I N 0.413 120.981 120.570 -0.004 0.000 2.741 64 I HA 0.244 4.427 4.170 0.021 0.000 0.288 64 I C -2.206 173.919 176.117 0.013 0.000 1.482 64 I CA -0.810 60.510 61.300 0.034 0.000 1.050 64 I CB 1.942 40.003 38.000 0.101 0.000 1.388 64 I HN -0.046 nan 8.210 nan 0.000 0.428 65 K N 7.150 127.537 120.400 -0.021 0.000 2.502 65 K HA 0.723 5.056 4.320 0.021 0.000 0.254 65 K C -2.100 174.433 176.600 -0.111 0.000 0.947 65 K CA -0.534 55.670 56.287 -0.139 0.000 0.834 65 K CB 1.903 34.333 32.500 -0.115 0.000 1.112 65 K HN 0.405 nan 8.250 nan 0.000 0.427 66 V N 4.412 124.263 119.914 -0.105 0.000 2.487 66 V HA 0.342 4.475 4.120 0.021 0.000 0.298 66 V C -0.503 175.527 176.094 -0.107 0.000 1.028 66 V CA -1.004 61.243 62.300 -0.089 0.000 0.860 66 V CB 1.768 33.532 31.823 -0.099 0.000 0.991 66 V HN 0.512 nan 8.190 nan 0.000 0.427 67 V N 6.440 126.295 119.914 -0.099 0.000 2.383 67 V HA 0.451 4.584 4.120 0.021 0.000 0.275 67 V C -0.051 176.000 176.094 -0.070 0.000 1.036 67 V CA -0.197 62.055 62.300 -0.081 0.000 0.889 67 V CB 1.217 33.002 31.823 -0.063 0.000 0.985 67 V HN 0.659 nan 8.190 nan 0.000 0.459 68 I N 5.306 125.842 120.570 -0.056 0.000 2.362 68 I HA 0.435 4.618 4.170 0.021 0.000 0.289 68 I C 0.053 176.158 176.117 -0.019 0.000 0.994 68 I CA -0.274 60.998 61.300 -0.046 0.000 1.158 68 I CB 1.376 39.355 38.000 -0.035 0.000 1.315 68 I HN 0.589 nan 8.210 nan 0.000 0.451 69 N N 2.993 121.684 118.700 -0.014 0.000 2.604 69 N HA 0.653 5.406 4.740 0.021 0.000 0.297 69 N C -0.246 175.282 175.510 0.031 0.000 1.266 69 N CA -0.696 52.358 53.050 0.006 0.000 0.961 69 N CB 0.770 39.254 38.487 -0.004 0.000 1.166 69 N HN 0.699 nan 8.380 nan 0.000 0.601 70 A N -0.392 122.451 122.820 0.038 0.000 2.520 70 A HA 0.434 4.766 4.320 0.021 0.000 0.245 70 A C 1.254 178.870 177.584 0.053 0.000 1.072 70 A CA 0.695 52.765 52.037 0.055 0.000 0.761 70 A CB -1.152 17.873 19.000 0.041 0.000 1.004 70 A HN 0.946 nan 8.150 nan 0.000 0.499 71 G N 1.373 110.222 108.800 0.082 0.000 2.175 71 G HA2 -0.187 3.785 3.960 0.021 0.000 0.244 71 G HA3 -0.187 3.785 3.960 0.021 0.000 0.244 71 G C 0.050 175.003 174.900 0.089 0.000 0.982 71 G CA 0.546 45.696 45.100 0.083 0.000 0.641 71 G HN 0.989 nan 8.290 nan 0.000 0.527 72 Q N -0.912 118.936 119.800 0.081 0.000 2.416 72 Q HA 0.805 5.157 4.340 0.021 0.000 0.279 72 Q C -0.487 175.592 176.000 0.132 0.000 1.101 72 Q CA -0.966 54.847 55.803 0.018 0.000 0.830 72 Q CB 2.113 30.807 28.738 -0.074 0.000 1.402 72 Q HN 0.756 nan 8.270 nan 0.000 0.445 73 F N -1.722 118.219 119.950 -0.015 0.000 2.645 73 F HA 0.920 5.459 4.527 0.020 0.000 0.310 73 F C -1.653 174.105 175.800 -0.071 0.000 1.102 73 F CA -1.200 56.793 58.000 -0.011 0.000 0.952 73 F CB 1.167 40.176 39.000 0.015 0.000 1.326 73 F HN 0.581 nan 8.300 nan 0.000 0.456 74 A N 0.984 123.880 122.820 0.126 0.000 2.413 74 A HA 0.849 5.182 4.320 0.021 0.000 0.307 74 A C -0.737 176.870 177.584 0.039 0.000 1.087 74 A CA -0.440 51.550 52.037 -0.078 0.000 0.750 74 A CB 1.351 20.188 19.000 -0.272 0.000 1.296 74 A HN 1.185 nan 8.150 nan 0.000 0.423 75 T N -0.731 113.791 114.554 -0.053 0.000 2.823 75 T HA 0.681 5.044 4.350 0.021 0.000 0.279 75 T C -0.314 174.384 174.700 -0.003 0.000 0.998 75 T CA -0.510 61.607 62.100 0.029 0.000 0.994 75 T CB 1.229 70.093 68.868 -0.006 0.000 0.960 75 T HN 0.444 nan 8.240 nan 0.000 0.448 76 S N 4.748 120.526 115.700 0.130 0.000 2.474 76 S HA 0.505 4.988 4.470 0.021 0.000 0.321 76 S C -2.449 172.262 174.600 0.185 0.000 1.080 76 S CA -1.041 57.227 58.200 0.112 0.000 1.106 76 S CB 0.903 64.127 63.200 0.040 0.000 0.984 76 S HN 0.600 nan 8.310 nan 0.000 0.464 77 P HA 0.194 nan 4.420 nan 0.000 0.270 77 P C -2.630 174.554 177.300 -0.193 0.000 1.227 77 P CA -1.154 61.846 63.100 -0.167 0.000 0.788 77 P CB -0.406 31.230 31.700 -0.107 0.000 0.926 78 P HA -0.001 nan 4.420 nan 0.000 0.264 78 P C -0.085 177.207 177.300 -0.013 0.000 1.193 78 P CA 0.713 63.714 63.100 -0.164 0.000 0.763 78 P CB -0.023 31.573 31.700 -0.172 0.000 0.810 79 Q N -1.186 118.610 119.800 -0.007 0.000 2.284 79 Q HA -0.289 4.063 4.340 0.021 0.000 0.205 79 Q C -0.176 175.797 176.000 -0.045 0.000 0.682 79 Q CA 0.829 56.601 55.803 -0.052 0.000 1.401 79 Q CB -2.258 26.500 28.738 0.034 0.000 1.643 79 Q HN 0.512 nan 8.270 nan 0.000 0.717 80 Y N 0.201 120.476 120.300 -0.042 0.000 2.442 80 Y HA 0.216 4.778 4.550 0.021 0.000 0.330 80 Y C -0.173 175.779 175.900 0.087 0.000 1.129 80 Y CA -0.425 57.727 58.100 0.087 0.000 1.365 80 Y CB 0.468 38.996 38.460 0.113 0.000 1.233 80 Y HN 0.016 nan 8.280 nan 0.000 0.529 81 W N 6.760 127.852 121.300 -0.346 0.000 2.316 81 W HA 0.381 5.052 4.660 0.018 0.000 0.321 81 W C -0.104 176.297 176.519 -0.196 0.000 1.203 81 W CA 0.238 57.453 57.345 -0.217 0.000 1.214 81 W CB 0.543 29.899 29.460 -0.173 0.000 1.169 81 W HN 0.628 nan 8.180 nan 0.000 0.561 82 H N -0.133 118.818 119.070 -0.198 0.000 2.904 82 H HA 0.619 5.188 4.556 0.023 0.000 0.290 82 H C -1.169 173.950 175.328 -0.349 0.000 1.437 82 H CA -1.464 54.440 56.048 -0.241 0.000 1.147 82 H CB 1.164 30.613 29.762 -0.522 0.000 1.824 82 H HN 0.645 nan 8.280 nan 0.000 0.505 83 R N 0.834 121.251 120.500 -0.139 0.000 2.781 83 R HA 0.786 5.138 4.340 0.021 0.000 0.269 83 R C -1.101 175.299 176.300 0.167 0.000 1.025 83 R CA -0.889 55.221 56.100 0.018 0.000 0.914 83 R CB 2.142 32.489 30.300 0.077 0.000 1.236 83 R HN 0.699 nan 8.270 nan 0.000 0.465 84 I N -2.499 118.207 120.570 0.226 0.000 2.894 84 I HA 0.601 4.783 4.170 0.021 0.000 0.302 84 I C -1.197 175.034 176.117 0.191 0.000 1.188 84 I CA -1.083 60.342 61.300 0.207 0.000 1.014 84 I CB 2.821 40.899 38.000 0.130 0.000 1.242 84 I HN 0.665 nan 8.210 nan 0.000 0.430 85 E N 4.282 124.590 120.200 0.180 0.000 2.238 85 E HA 0.679 5.042 4.350 0.021 0.000 0.267 85 E C -1.507 175.139 176.600 0.077 0.000 0.887 85 E CA -0.875 55.618 56.400 0.156 0.000 0.769 85 E CB 3.102 32.944 29.700 0.237 0.000 1.187 85 E HN 0.492 nan 8.360 nan 0.000 0.416 86 L N 1.537 122.807 121.223 0.078 0.000 2.346 86 L HA 0.457 4.809 4.340 0.021 0.000 0.274 86 L C 0.458 177.374 176.870 0.076 0.000 1.007 86 L CA -1.012 53.868 54.840 0.067 0.000 0.818 86 L CB 1.671 43.804 42.059 0.124 0.000 1.284 86 L HN 0.546 nan 8.230 nan 0.000 0.424 87 S N -1.003 114.737 115.700 0.066 0.000 2.608 87 S HA 0.002 4.484 4.470 0.021 0.000 0.261 87 S C 0.617 175.260 174.600 0.072 0.000 1.314 87 S CA -0.120 58.117 58.200 0.061 0.000 0.992 87 S CB 1.243 64.473 63.200 0.050 0.000 0.935 87 S HN 0.818 nan 8.310 nan 0.000 0.564 88 D N 0.203 120.639 120.400 0.060 0.000 2.178 88 D HA -0.169 4.483 4.640 0.021 0.000 0.201 88 D C 1.020 177.358 176.300 0.063 0.000 0.980 88 D CA 1.500 55.536 54.000 0.060 0.000 0.842 88 D CB -0.126 40.701 40.800 0.046 0.000 0.948 88 D HN 0.729 nan 8.370 nan 0.000 0.472 89 D N -0.242 120.192 120.400 0.057 0.000 2.427 89 D HA 0.142 4.795 4.640 0.021 0.000 0.224 89 D C -0.088 176.252 176.300 0.066 0.000 1.157 89 D CA -0.368 53.662 54.000 0.050 0.000 0.828 89 D CB -0.168 40.651 40.800 0.032 0.000 0.974 89 D HN 0.175 nan 8.370 nan 0.000 0.498 90 A N 0.453 123.336 122.820 0.105 0.000 2.371 90 A HA 0.416 4.748 4.320 0.021 0.000 0.257 90 A C -0.025 177.685 177.584 0.210 0.000 1.089 90 A CA -0.373 51.759 52.037 0.158 0.000 0.794 90 A CB 0.587 19.699 19.000 0.186 0.000 1.029 90 A HN 0.345 nan 8.150 nan 0.000 0.488 91 Q N 1.033 120.967 119.800 0.223 0.000 2.263 91 Q HA 0.621 4.974 4.340 0.021 0.000 0.266 91 Q C -1.616 174.584 176.000 0.332 0.000 1.002 91 Q CA -0.546 55.347 55.803 0.149 0.000 0.790 91 Q CB 1.207 29.852 28.738 -0.155 0.000 1.272 91 Q HN 1.008 nan 8.270 nan 0.000 0.435 92 F N 1.335 121.444 119.950 0.265 0.000 2.741 92 F HA 0.691 5.229 4.527 0.019 0.000 0.313 92 F C -1.864 174.171 175.800 0.391 0.000 1.153 92 F CA -0.956 57.250 58.000 0.343 0.000 0.931 92 F CB 1.171 40.327 39.000 0.260 0.000 1.335 92 F HN 0.562 nan 8.300 nan 0.000 0.460 93 N N 0.888 119.711 118.700 0.204 0.000 2.525 93 N HA 0.580 5.333 4.740 0.021 0.000 0.270 93 N C -2.026 173.560 175.510 0.126 0.000 1.321 93 N CA -0.631 52.354 53.050 -0.109 0.000 0.797 93 N CB 2.563 40.834 38.487 -0.360 0.000 1.529 93 N HN 0.822 nan 8.380 nan 0.000 0.491 94 I N 0.849 121.436 120.570 0.028 0.000 2.433 94 I HA 0.328 4.511 4.170 0.021 0.000 0.292 94 I C -0.496 175.464 176.117 -0.262 0.000 1.001 94 I CA -0.765 60.512 61.300 -0.038 0.000 1.119 94 I CB 1.583 39.578 38.000 -0.008 0.000 1.289 94 I HN 0.426 nan 8.210 nan 0.000 0.438 95 N N 5.447 123.987 118.700 -0.266 0.000 2.399 95 N HA 0.517 5.269 4.740 0.021 0.000 0.295 95 N C -1.438 173.864 175.510 -0.346 0.000 1.048 95 N CA -0.572 52.323 53.050 -0.259 0.000 0.886 95 N CB 1.588 39.996 38.487 -0.131 0.000 1.185 95 N HN 0.305 nan 8.380 nan 0.000 0.487 96 F N 1.791 121.745 119.950 0.006 0.000 2.361 96 F HA 0.378 4.914 4.527 0.015 0.000 0.364 96 F C -0.481 175.345 175.800 0.043 0.000 1.117 96 F CA -0.691 57.383 58.000 0.123 0.000 1.071 96 F CB 0.529 39.583 39.000 0.089 0.000 1.188 96 F HN 0.357 nan 8.300 nan 0.000 0.464 97 W N 2.260 123.773 121.300 0.355 0.000 2.449 97 W HA 0.679 5.352 4.660 0.021 0.000 0.331 97 W C 0.337 177.086 176.519 0.384 0.000 1.119 97 W CA -0.350 57.213 57.345 0.363 0.000 1.240 97 W CB 1.734 31.456 29.460 0.437 0.000 1.251 97 W HN 0.426 nan 8.180 nan 0.000 0.576 98 S N 0.499 116.359 115.700 0.265 0.000 2.703 98 S HA 0.387 4.870 4.470 0.021 0.000 0.273 98 S C -1.798 172.227 174.600 -0.958 0.000 1.178 98 S CA -0.639 57.269 58.200 -0.487 0.000 0.838 98 S CB 1.409 64.452 63.200 -0.262 0.000 1.178 98 S HN 0.504 nan 8.310 nan 0.000 0.494 99 D N 0.000 119.667 120.400 -1.222 0.000 6.856 99 D HA 0.000 4.653 4.640 0.021 0.000 0.175 99 D CA 0.000 53.492 54.000 -0.847 0.000 0.868 99 D CB 0.000 40.227 40.800 -0.954 0.000 0.688 99 D HN 0.000 nan 8.370 nan 0.000 0.683