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 2xtd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSITSDEVNF LVYRYLQESG FSHSAFTFGI ESHISQSNIN GTLVPPAALI DATA SEQUENCE SILQKGLQYV EAEISINE 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 S N 1.417 117.105 115.700 -0.021 0.000 2.715 2 S HA 0.402 4.883 4.470 0.018 0.000 0.318 2 S C 0.137 174.729 174.600 -0.013 0.000 1.242 2 S CA 0.547 58.737 58.200 -0.017 0.000 1.044 2 S CB 0.056 63.249 63.200 -0.011 0.000 0.760 2 S HN 1.036 nan 8.310 nan 0.000 0.501 3 I N 3.827 124.391 120.570 -0.010 0.000 2.412 3 I HA 0.388 4.569 4.170 0.018 0.000 0.296 3 I C 0.594 176.716 176.117 0.008 0.000 0.987 3 I CA -0.377 60.923 61.300 -0.001 0.000 1.180 3 I CB 1.460 39.459 38.000 -0.000 0.000 1.340 3 I HN 0.677 nan 8.210 nan 0.000 0.455 4 T N 1.935 116.498 114.554 0.015 0.000 2.934 4 T HA 0.272 4.633 4.350 0.018 0.000 0.283 4 T C 0.988 175.711 174.700 0.039 0.000 1.005 4 T CA -0.520 61.593 62.100 0.021 0.000 1.041 4 T CB 1.729 70.607 68.868 0.015 0.000 1.042 4 T HN 0.601 nan 8.240 nan 0.000 0.505 5 S N 0.914 116.639 115.700 0.041 0.000 2.359 5 S HA -0.153 4.327 4.470 0.018 0.000 0.223 5 S C 1.644 176.293 174.600 0.082 0.000 1.039 5 S CA 1.734 59.969 58.200 0.058 0.000 1.042 5 S CB -0.697 62.532 63.200 0.047 0.000 0.915 5 S HN 0.841 nan 8.310 nan 0.000 0.439 6 D N 0.843 121.284 120.400 0.069 0.000 2.149 6 D HA -0.092 4.559 4.640 0.018 0.000 0.198 6 D C 1.988 178.375 176.300 0.145 0.000 0.990 6 D CA 0.933 54.988 54.000 0.092 0.000 0.839 6 D CB -0.316 40.520 40.800 0.060 0.000 0.948 6 D HN 0.549 nan 8.370 nan 0.000 0.460 7 E N 0.184 120.447 120.200 0.105 0.000 2.017 7 E HA -0.142 4.219 4.350 0.018 0.000 0.193 7 E C 2.243 178.952 176.600 0.180 0.000 0.997 7 E CA 0.972 57.442 56.400 0.116 0.000 0.804 7 E CB -0.172 29.562 29.700 0.056 0.000 0.757 7 E HN 0.118 nan 8.360 nan 0.000 0.448 8 V N 1.905 121.904 119.914 0.142 0.000 2.332 8 V HA -0.274 3.857 4.120 0.018 0.000 0.248 8 V C 1.580 177.810 176.094 0.226 0.000 1.055 8 V CA 2.137 64.525 62.300 0.146 0.000 1.038 8 V CB -0.441 31.438 31.823 0.092 0.000 0.651 8 V HN 0.212 nan 8.190 nan 0.000 0.450 9 N N -0.141 118.726 118.700 0.278 0.000 2.104 9 N HA -0.174 4.576 4.740 0.018 0.000 0.190 9 N C 1.608 177.397 175.510 0.464 0.000 1.024 9 N CA 2.159 55.468 53.050 0.432 0.000 0.853 9 N CB -0.670 37.960 38.487 0.239 0.000 1.008 9 N HN 0.681 nan 8.380 nan 0.000 0.424 10 F N 0.697 120.784 119.950 0.228 0.000 2.146 10 F HA -0.081 4.456 4.527 0.016 0.000 0.298 10 F C 1.853 177.810 175.800 0.262 0.000 1.096 10 F CA 0.633 58.776 58.000 0.239 0.000 1.275 10 F CB -0.039 39.047 39.000 0.143 0.000 1.008 10 F HN -0.058 nan 8.300 nan 0.000 0.480 11 L N -0.456 121.008 121.223 0.401 0.000 2.046 11 L HA -0.185 4.165 4.340 0.018 0.000 0.208 11 L C 2.411 179.404 176.870 0.206 0.000 1.077 11 L CA 1.259 56.261 54.840 0.269 0.000 0.747 11 L CB -1.327 40.840 42.059 0.181 0.000 0.896 11 L HN 0.000 nan 8.230 nan 0.000 0.432 12 V N -1.540 118.487 119.914 0.187 0.000 2.270 12 V HA -0.334 3.797 4.120 0.018 0.000 0.245 12 V C 2.267 178.448 176.094 0.145 0.000 1.043 12 V CA 1.720 64.074 62.300 0.090 0.000 1.014 12 V CB -0.745 30.995 31.823 -0.137 0.000 0.645 12 V HN 0.450 nan 8.190 nan 0.000 0.447 13 Y N 1.343 121.742 120.300 0.165 0.000 2.081 13 Y HA -0.262 4.299 4.550 0.017 0.000 0.280 13 Y C 2.731 178.644 175.900 0.023 0.000 1.163 13 Y CA 1.861 60.065 58.100 0.174 0.000 1.135 13 Y CB -0.293 38.232 38.460 0.108 0.000 0.970 13 Y HN 0.028 nan 8.280 nan 0.000 0.498 14 R N -0.845 119.595 120.500 -0.101 0.000 2.152 14 R HA -0.202 4.148 4.340 0.018 0.000 0.232 14 R C 2.144 178.412 176.300 -0.053 0.000 1.117 14 R CA 1.530 57.536 56.100 -0.157 0.000 0.981 14 R CB -1.224 29.081 30.300 0.009 0.000 0.870 14 R HN 0.569 nan 8.270 nan 0.000 0.451 15 Y N 1.434 121.702 120.300 -0.054 0.000 2.200 15 Y HA -0.123 4.441 4.550 0.023 0.000 0.290 15 Y C 2.073 177.978 175.900 0.009 0.000 1.137 15 Y CA 1.303 59.394 58.100 -0.015 0.000 1.163 15 Y CB -0.378 38.089 38.460 0.010 0.000 0.988 15 Y HN -0.105 nan 8.280 nan 0.000 0.518 16 L N -0.030 121.130 121.223 -0.106 0.000 2.017 16 L HA -0.275 4.075 4.340 0.018 0.000 0.208 16 L C 2.573 179.333 176.870 -0.184 0.000 1.073 16 L CA 1.757 56.559 54.840 -0.063 0.000 0.745 16 L CB -0.857 41.215 42.059 0.023 0.000 0.894 16 L HN 0.287 nan 8.230 nan 0.000 0.432 17 Q N 0.184 119.810 119.800 -0.290 0.000 2.002 17 Q HA -0.262 4.088 4.340 0.018 0.000 0.204 17 Q C 2.187 178.024 176.000 -0.270 0.000 0.988 17 Q CA 2.017 57.638 55.803 -0.302 0.000 0.843 17 Q CB -0.148 28.357 28.738 -0.389 0.000 0.908 17 Q HN 0.517 nan 8.270 nan 0.000 0.420 18 E N -0.104 119.942 120.200 -0.257 0.000 2.153 18 E HA -0.113 4.248 4.350 0.018 0.000 0.194 18 E C 1.825 178.238 176.600 -0.312 0.000 0.988 18 E CA 1.095 57.362 56.400 -0.222 0.000 0.811 18 E CB 0.105 29.723 29.700 -0.138 0.000 0.746 18 E HN 0.132 nan 8.360 nan 0.000 0.466 19 S N -0.823 114.583 115.700 -0.490 0.000 2.562 19 S HA 0.102 4.582 4.470 0.018 0.000 0.221 19 S C 1.307 175.408 174.600 -0.832 0.000 0.975 19 S CA 0.529 58.322 58.200 -0.679 0.000 0.918 19 S CB 0.653 63.295 63.200 -0.929 0.000 0.772 19 S HN 0.507 nan 8.310 nan 0.000 0.531 20 G N 1.251 109.698 108.800 -0.589 0.000 2.132 20 G HA2 -0.242 3.729 3.960 0.018 0.000 0.234 20 G HA3 -0.242 3.729 3.960 0.018 0.000 0.234 20 G C -0.035 174.592 174.900 -0.455 0.000 0.989 20 G CA -0.410 44.408 45.100 -0.470 0.000 0.676 20 G HN 0.459 nan 8.290 nan 0.000 0.522 21 F N 2.023 121.861 119.950 -0.187 0.000 2.666 21 F HA 0.439 4.976 4.527 0.017 0.000 0.362 21 F C 1.817 177.541 175.800 -0.127 0.000 1.190 21 F CA 0.127 58.046 58.000 -0.134 0.000 1.328 21 F CB 0.262 39.187 39.000 -0.126 0.000 1.682 21 F HN 0.157 nan 8.300 nan 0.000 0.623 22 S N 0.511 116.159 115.700 -0.087 0.000 2.374 22 S HA -0.242 4.239 4.470 0.018 0.000 0.227 22 S C 2.233 176.773 174.600 -0.100 0.000 1.037 22 S CA 1.729 59.817 58.200 -0.186 0.000 1.024 22 S CB -0.200 62.770 63.200 -0.384 0.000 0.861 22 S HN 0.563 nan 8.310 nan 0.000 0.456 23 H N 0.359 119.503 119.070 0.124 0.000 2.403 23 H HA 0.163 4.730 4.556 0.018 0.000 0.298 23 H C 2.682 178.133 175.328 0.205 0.000 1.059 23 H CA 1.370 57.503 56.048 0.142 0.000 1.363 23 H CB -0.792 29.023 29.762 0.089 0.000 1.410 23 H HN 0.396 nan 8.280 nan 0.000 0.528 24 S N 1.018 116.880 115.700 0.271 0.000 2.356 24 S HA -0.128 4.353 4.470 0.018 0.000 0.223 24 S C 2.521 177.278 174.600 0.260 0.000 1.032 24 S CA 0.965 59.288 58.200 0.204 0.000 1.005 24 S CB -0.369 62.881 63.200 0.084 0.000 0.867 24 S HN 0.532 nan 8.310 nan 0.000 0.449 25 A N 1.355 124.314 122.820 0.232 0.000 1.884 25 A HA -0.197 4.134 4.320 0.018 0.000 0.219 25 A C 1.931 179.775 177.584 0.434 0.000 1.197 25 A CA 1.991 54.188 52.037 0.267 0.000 0.637 25 A CB -1.093 17.923 19.000 0.026 0.000 0.827 25 A HN 0.502 nan 8.150 nan 0.000 0.450 26 F N 1.275 121.353 119.950 0.213 0.000 2.095 26 F HA -0.177 4.361 4.527 0.018 0.000 0.298 26 F C 2.534 178.428 175.800 0.156 0.000 1.104 26 F CA 2.452 60.561 58.000 0.181 0.000 1.232 26 F CB -0.690 38.389 39.000 0.132 0.000 0.987 26 F HN 0.225 nan 8.300 nan 0.000 0.475 27 T N 0.445 115.152 114.554 0.255 0.000 2.746 27 T HA -0.213 4.148 4.350 0.018 0.000 0.267 27 T C 1.674 176.405 174.700 0.051 0.000 1.039 27 T CA 1.568 63.739 62.100 0.117 0.000 1.142 27 T CB -0.738 68.255 68.868 0.209 0.000 0.866 27 T HN 0.345 nan 8.240 nan 0.000 0.444 28 F N 2.053 122.006 119.950 0.006 0.000 2.163 28 F HA 0.164 4.703 4.527 0.020 0.000 0.297 28 F C 2.397 178.123 175.800 -0.123 0.000 1.094 28 F CA 0.838 58.828 58.000 -0.016 0.000 1.290 28 F CB -0.908 38.145 39.000 0.088 0.000 1.017 28 F HN 0.163 nan 8.300 nan 0.000 0.483 29 G N 1.216 109.902 108.800 -0.189 0.000 2.469 29 G HA2 -0.260 3.711 3.960 0.018 0.000 0.220 29 G HA3 -0.260 3.711 3.960 0.018 0.000 0.220 29 G C 1.617 176.204 174.900 -0.521 0.000 1.136 29 G CA 1.317 46.086 45.100 -0.551 0.000 0.759 29 G HN 0.346 nan 8.290 nan 0.000 0.562 30 I N 0.631 120.929 120.570 -0.454 0.000 2.235 30 I HA -0.006 4.175 4.170 0.018 0.000 0.241 30 I C 2.549 178.368 176.117 -0.496 0.000 1.085 30 I CA 0.795 61.850 61.300 -0.409 0.000 1.378 30 I CB -1.413 36.355 38.000 -0.386 0.000 1.076 30 I HN 0.275 nan 8.210 nan 0.000 0.415 31 E N 1.079 121.013 120.200 -0.445 0.000 2.085 31 E HA -0.196 4.165 4.350 0.018 0.000 0.194 31 E C 2.059 178.253 176.600 -0.677 0.000 0.994 31 E CA 1.908 58.029 56.400 -0.464 0.000 0.801 31 E CB -0.024 29.550 29.700 -0.210 0.000 0.743 31 E HN 0.493 nan 8.360 nan 0.000 0.453 32 S N -0.416 114.829 115.700 -0.758 0.000 2.603 32 S HA -0.070 4.411 4.470 0.018 0.000 0.220 32 S C 0.228 174.558 174.600 -0.450 0.000 0.967 32 S CA -0.024 57.760 58.200 -0.694 0.000 0.920 32 S CB -0.129 62.371 63.200 -1.167 0.000 0.773 32 S HN 0.255 nan 8.310 nan 0.000 0.529 33 H N -0.527 118.352 119.070 -0.319 0.000 2.713 33 H HA -0.132 4.435 4.556 0.018 0.000 0.311 33 H C 0.802 175.987 175.328 -0.239 0.000 1.175 33 H CA 0.779 56.686 56.048 -0.235 0.000 1.143 33 H CB -2.072 27.598 29.762 -0.153 0.000 1.434 33 H HN 0.450 nan 8.280 nan 0.000 0.418 34 I N 1.020 121.418 120.570 -0.285 0.000 2.335 34 I HA -0.252 3.928 4.170 0.018 0.000 0.251 34 I C 2.412 178.438 176.117 -0.150 0.000 1.129 34 I CA 1.831 62.956 61.300 -0.293 0.000 1.402 34 I CB -0.147 37.466 38.000 -0.646 0.000 1.069 34 I HN 0.523 nan 8.210 nan 0.000 0.424 35 S N -0.779 114.838 115.700 -0.139 0.000 2.419 35 S HA -0.259 4.222 4.470 0.018 0.000 0.235 35 S C 1.911 176.497 174.600 -0.024 0.000 1.019 35 S CA 1.207 59.368 58.200 -0.064 0.000 0.982 35 S CB -0.480 62.684 63.200 -0.060 0.000 0.789 35 S HN 0.546 nan 8.310 nan 0.000 0.490 36 Q N 1.845 121.632 119.800 -0.022 0.000 2.360 36 Q HA 0.280 4.631 4.340 0.018 0.000 0.202 36 Q C 0.599 176.598 176.000 -0.002 0.000 0.915 36 Q CA 0.059 55.851 55.803 -0.018 0.000 0.943 36 Q CB 0.343 29.058 28.738 -0.040 0.000 1.064 36 Q HN 0.720 nan 8.270 nan 0.000 0.511 37 S N -0.733 114.980 115.700 0.021 0.000 2.580 37 S HA 0.165 4.645 4.470 0.018 0.000 0.274 37 S C 0.513 175.130 174.600 0.029 0.000 1.329 37 S CA -0.586 57.641 58.200 0.045 0.000 1.036 37 S CB 0.966 64.239 63.200 0.121 0.000 0.919 37 S HN 0.177 nan 8.310 nan 0.000 0.515 38 N N 1.705 120.403 118.700 -0.003 0.000 2.322 38 N HA 0.332 5.083 4.740 0.018 0.000 0.216 38 N C -0.821 174.648 175.510 -0.070 0.000 1.144 38 N CA -0.141 52.893 53.050 -0.026 0.000 0.830 38 N CB -0.521 37.950 38.487 -0.026 0.000 1.034 38 N HN 0.661 nan 8.380 nan 0.000 0.484 39 I N -0.001 120.496 120.570 -0.120 0.000 2.437 39 I HA 0.172 4.352 4.170 0.018 0.000 0.298 39 I C 0.395 176.332 176.117 -0.299 0.000 0.984 39 I CA -0.821 60.297 61.300 -0.303 0.000 1.214 39 I CB 1.058 38.686 38.000 -0.620 0.000 1.365 39 I HN -0.037 nan 8.210 nan 0.000 0.469 40 N N 4.260 122.807 118.700 -0.255 0.000 2.415 40 N HA 0.119 4.870 4.740 0.018 0.000 0.246 40 N C 0.940 176.360 175.510 -0.150 0.000 1.078 40 N CA 0.107 53.075 53.050 -0.137 0.000 0.942 40 N CB 1.632 40.073 38.487 -0.077 0.000 1.140 40 N HN 0.860 nan 8.380 nan 0.000 0.501 41 G N 1.789 110.613 108.800 0.040 0.000 2.448 41 G HA2 -0.262 3.708 3.960 0.018 0.000 0.219 41 G HA3 -0.262 3.708 3.960 0.018 0.000 0.219 41 G C 1.370 176.385 174.900 0.191 0.000 1.127 41 G CA 1.452 46.742 45.100 0.317 0.000 0.766 41 G HN 0.652 nan 8.290 nan 0.000 0.552 42 T N -0.680 113.937 114.554 0.105 0.000 2.915 42 T HA 0.104 4.465 4.350 0.018 0.000 0.269 42 T C 2.132 176.862 174.700 0.051 0.000 1.071 42 T CA 0.528 62.673 62.100 0.075 0.000 1.132 42 T CB -0.130 68.770 68.868 0.053 0.000 0.878 42 T HN 0.197 nan 8.240 nan 0.000 0.479 43 L N 1.165 122.403 121.223 0.025 0.000 2.592 43 L HA 0.302 4.653 4.340 0.018 0.000 0.227 43 L C 0.000 176.880 176.870 0.017 0.000 1.127 43 L CA -0.239 54.607 54.840 0.009 0.000 0.884 43 L CB 0.321 42.370 42.059 -0.016 0.000 1.065 43 L HN 0.152 nan 8.230 nan 0.000 0.457 44 V N 2.255 122.198 119.914 0.048 0.000 2.406 44 V HA 0.246 4.377 4.120 0.018 0.000 0.272 44 V C -1.714 174.441 176.094 0.102 0.000 1.043 44 V CA -1.438 60.913 62.300 0.085 0.000 0.915 44 V CB 0.934 32.860 31.823 0.173 0.000 0.988 44 V HN 0.063 nan 8.190 nan 0.000 0.466 45 P HA 0.327 nan 4.420 nan 0.000 0.274 45 P C -2.734 174.613 177.300 0.077 0.000 1.237 45 P CA -1.591 61.548 63.100 0.066 0.000 0.793 45 P CB 0.016 31.746 31.700 0.050 0.000 0.977 46 P HA 0.068 nan 4.420 nan 0.000 0.270 46 P C 0.202 177.541 177.300 0.065 0.000 1.223 46 P CA 0.517 63.650 63.100 0.055 0.000 0.785 46 P CB -0.138 31.582 31.700 0.033 0.000 0.923 47 A N 0.917 123.784 122.820 0.079 0.000 2.798 47 A HA -0.241 4.090 4.320 0.018 0.000 0.282 47 A C 1.775 179.413 177.584 0.090 0.000 1.464 47 A CA 1.314 53.411 52.037 0.100 0.000 0.844 47 A CB -2.232 16.813 19.000 0.076 0.000 1.006 47 A HN 0.612 nan 8.150 nan 0.000 0.577 48 A N -1.044 121.834 122.820 0.097 0.000 1.883 48 A HA 0.045 4.376 4.320 0.018 0.000 0.217 48 A C 1.995 179.620 177.584 0.068 0.000 1.186 48 A CA 1.976 54.063 52.037 0.084 0.000 0.624 48 A CB -0.405 18.660 19.000 0.108 0.000 0.822 48 A HN 1.664 nan 8.150 nan 0.000 0.444 49 L N -0.001 121.268 121.223 0.077 0.000 2.042 49 L HA -0.149 4.202 4.340 0.018 0.000 0.210 49 L C 2.248 179.100 176.870 -0.029 0.000 1.076 49 L CA 1.869 56.719 54.840 0.016 0.000 0.749 49 L CB -0.340 41.709 42.059 -0.016 0.000 0.893 49 L HN 0.464 nan 8.230 nan 0.000 0.432 50 I N -1.358 119.210 120.570 -0.003 0.000 2.286 50 I HA -0.269 3.912 4.170 0.018 0.000 0.248 50 I C 2.362 178.483 176.117 0.007 0.000 1.115 50 I CA 1.258 62.554 61.300 -0.008 0.000 1.392 50 I CB -0.541 37.492 38.000 0.054 0.000 1.065 50 I HN 0.187 nan 8.210 nan 0.000 0.418 51 S N 1.002 116.717 115.700 0.024 0.000 2.345 51 S HA -0.062 4.419 4.470 0.018 0.000 0.220 51 S C 2.042 176.652 174.600 0.017 0.000 1.031 51 S CA 1.229 59.443 58.200 0.025 0.000 0.996 51 S CB -0.310 62.909 63.200 0.033 0.000 0.882 51 S HN 0.315 nan 8.310 nan 0.000 0.445 52 I N 1.034 121.612 120.570 0.014 0.000 2.226 52 I HA -0.167 4.014 4.170 0.018 0.000 0.245 52 I C 2.155 178.270 176.117 -0.004 0.000 1.100 52 I CA 0.776 62.080 61.300 0.006 0.000 1.374 52 I CB -0.330 37.672 38.000 0.004 0.000 1.057 52 I HN 0.187 nan 8.210 nan 0.000 0.413 53 L N 0.440 121.653 121.223 -0.015 0.000 2.046 53 L HA -0.242 4.109 4.340 0.018 0.000 0.208 53 L C 2.575 179.441 176.870 -0.007 0.000 1.077 53 L CA 1.802 56.627 54.840 -0.025 0.000 0.747 53 L CB -0.807 41.220 42.059 -0.054 0.000 0.896 53 L HN 0.242 nan 8.230 nan 0.000 0.432 54 Q N -0.186 119.615 119.800 0.001 0.000 2.050 54 Q HA -0.216 4.135 4.340 0.018 0.000 0.202 54 Q C 2.182 178.199 176.000 0.028 0.000 0.980 54 Q CA 1.860 57.670 55.803 0.013 0.000 0.840 54 Q CB -0.074 28.673 28.738 0.016 0.000 0.898 54 Q HN 0.394 nan 8.270 nan 0.000 0.424 55 K N -1.014 119.405 120.400 0.032 0.000 2.097 55 K HA -0.042 4.289 4.320 0.018 0.000 0.205 55 K C 2.026 178.673 176.600 0.078 0.000 1.050 55 K CA 0.983 57.303 56.287 0.056 0.000 0.938 55 K CB -0.456 32.074 32.500 0.049 0.000 0.718 55 K HN 0.397 nan 8.250 nan 0.000 0.442 56 G N 1.561 110.384 108.800 0.039 0.000 2.440 56 G HA2 -0.250 3.720 3.960 0.018 0.000 0.218 56 G HA3 -0.250 3.720 3.960 0.018 0.000 0.218 56 G C 1.391 176.334 174.900 0.072 0.000 1.154 56 G CA 0.711 45.829 45.100 0.031 0.000 0.767 56 G HN 0.040 nan 8.290 nan 0.000 0.552 57 L N 0.247 121.501 121.223 0.051 0.000 2.027 57 L HA -0.027 4.324 4.340 0.018 0.000 0.206 57 L C 3.073 179.983 176.870 0.066 0.000 1.074 57 L CA 1.683 56.552 54.840 0.049 0.000 0.745 57 L CB -0.920 41.154 42.059 0.026 0.000 0.898 57 L HN 0.284 nan 8.230 nan 0.000 0.433 58 Q N -2.154 117.687 119.800 0.069 0.000 2.084 58 Q HA -0.269 4.082 4.340 0.018 0.000 0.202 58 Q C 2.192 178.237 176.000 0.075 0.000 0.978 58 Q CA 1.942 57.780 55.803 0.058 0.000 0.844 58 Q CB -0.373 28.394 28.738 0.050 0.000 0.898 58 Q HN 0.496 nan 8.270 nan 0.000 0.426 59 Y N 0.356 120.655 120.300 -0.001 0.000 2.128 59 Y HA -0.294 4.254 4.550 -0.003 0.000 0.284 59 Y C 2.064 177.963 175.900 -0.001 0.000 1.154 59 Y CA 1.413 59.513 58.100 -0.000 0.000 1.149 59 Y CB 0.004 38.464 38.460 -0.000 0.000 0.976 59 Y HN -0.110 nan 8.280 nan 0.000 0.505 60 V N 0.166 120.211 119.914 0.219 0.000 2.427 60 V HA -0.277 3.854 4.120 0.018 0.000 0.248 60 V C 1.997 178.114 176.094 0.039 0.000 1.051 60 V CA 2.180 64.558 62.300 0.131 0.000 1.048 60 V CB -0.571 31.313 31.823 0.101 0.000 0.666 60 V HN 0.401 nan 8.190 nan 0.000 0.456 61 E N 0.313 120.527 120.200 0.022 0.000 2.110 61 E HA -0.182 4.179 4.350 0.018 0.000 0.193 61 E C 2.307 178.885 176.600 -0.037 0.000 0.988 61 E CA 1.321 57.719 56.400 -0.004 0.000 0.804 61 E CB -0.336 29.364 29.700 0.000 0.000 0.745 61 E HN 0.613 nan 8.360 nan 0.000 0.458 62 A N 1.105 123.878 122.820 -0.079 0.000 1.930 62 A HA -0.217 4.114 4.320 0.018 0.000 0.217 62 A C 1.867 179.370 177.584 -0.134 0.000 1.175 62 A CA 1.325 53.283 52.037 -0.132 0.000 0.627 62 A CB -0.302 18.560 19.000 -0.230 0.000 0.815 62 A HN 0.160 nan 8.150 nan 0.000 0.443 63 E N -0.390 119.732 120.200 -0.129 0.000 2.106 63 E HA -0.102 4.258 4.350 0.018 0.000 0.192 63 E C 1.781 178.359 176.600 -0.037 0.000 0.984 63 E CA 1.134 57.486 56.400 -0.079 0.000 0.806 63 E CB -0.217 29.473 29.700 -0.017 0.000 0.750 63 E HN 0.723 nan 8.360 nan 0.000 0.458 64 I N 0.965 121.521 120.570 -0.025 0.000 2.406 64 I HA -0.196 3.984 4.170 0.018 0.000 0.249 64 I C 2.634 178.739 176.117 -0.020 0.000 1.122 64 I CA 0.879 62.171 61.300 -0.014 0.000 1.431 64 I CB -0.226 37.771 38.000 -0.005 0.000 1.087 64 I HN 0.085 nan 8.210 nan 0.000 0.424 65 S N 2.076 117.759 115.700 -0.029 0.000 2.383 65 S HA -0.165 4.316 4.470 0.018 0.000 0.227 65 S C 2.086 176.669 174.600 -0.028 0.000 1.026 65 S CA 1.180 59.364 58.200 -0.027 0.000 0.981 65 S CB -0.986 62.195 63.200 -0.031 0.000 0.818 65 S HN 0.597 nan 8.310 nan 0.000 0.472 66 I N 0.168 120.716 120.570 -0.037 0.000 2.493 66 I HA 0.059 4.240 4.170 0.018 0.000 0.254 66 I C 1.681 177.784 176.117 -0.023 0.000 1.160 66 I CA 1.535 62.816 61.300 -0.033 0.000 1.445 66 I CB -0.672 37.302 38.000 -0.043 0.000 1.086 66 I HN 0.184 nan 8.210 nan 0.000 0.433 67 N N 0.567 119.255 118.700 -0.020 0.000 2.280 67 N HA 0.052 4.803 4.740 0.018 0.000 0.192 67 N C 0.863 176.367 175.510 -0.010 0.000 1.109 67 N CA -0.209 52.833 53.050 -0.013 0.000 0.855 67 N CB 0.340 38.821 38.487 -0.010 0.000 0.974 67 N HN 0.470 nan 8.380 nan 0.000 0.482 68 E N 0.000 120.193 120.200 -0.012 0.000 0.000 68 E HA 0.000 4.361 4.350 0.018 0.000 0.000 68 E CA 0.000 56.395 56.400 -0.009 0.000 0.000 68 E CB 0.000 29.694 29.700 -0.010 0.000 0.000 68 E HN 0.000 nan 8.360 nan 0.000 0.000