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 2xte_1_J DATA FIRST_RESID 2 DATA SEQUENCE SITSDEVNFL VYRYLQESGF SHSAFTFGIE SHISQSNING TLVPPAALIS DATA SEQUENCE ILQKGLQYVE AEISIN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 I N 4.729 125.301 120.570 0.003 0.000 2.603 3 I HA 0.584 4.743 4.170 -0.019 0.000 0.276 3 I C 0.258 176.385 176.117 0.016 0.000 1.133 3 I CA 0.424 61.728 61.300 0.007 0.000 1.070 3 I CB 0.200 38.204 38.000 0.006 0.000 1.215 3 I HN 0.927 nan 8.210 nan 0.000 0.487 4 T N 2.416 116.979 114.554 0.016 0.000 2.855 4 T HA 0.111 4.450 4.350 -0.019 0.000 0.322 4 T C 1.514 176.236 174.700 0.037 0.000 1.088 4 T CA 0.813 62.926 62.100 0.021 0.000 1.104 4 T CB 0.889 69.766 68.868 0.016 0.000 0.996 4 T HN 0.840 nan 8.240 nan 0.000 0.549 5 S N 1.252 116.975 115.700 0.039 0.000 2.414 5 S HA -0.260 4.198 4.470 -0.019 0.000 0.238 5 S C 1.624 176.271 174.600 0.077 0.000 1.055 5 S CA 2.221 60.454 58.200 0.055 0.000 1.174 5 S CB -1.071 62.157 63.200 0.046 0.000 1.087 5 S HN 0.898 nan 8.310 nan 0.000 0.428 6 D N 0.761 121.199 120.400 0.064 0.000 2.242 6 D HA -0.177 4.452 4.640 -0.019 0.000 0.190 6 D C 1.995 178.370 176.300 0.125 0.000 1.012 6 D CA 1.942 55.988 54.000 0.077 0.000 0.875 6 D CB -0.466 40.358 40.800 0.041 0.000 0.922 6 D HN 0.661 nan 8.370 nan 0.000 0.448 7 E N -0.115 120.141 120.200 0.094 0.000 2.006 7 E HA -0.120 4.218 4.350 -0.019 0.000 0.192 7 E C 2.270 178.968 176.600 0.164 0.000 0.993 7 E CA 0.861 57.329 56.400 0.114 0.000 0.808 7 E CB -0.342 29.392 29.700 0.056 0.000 0.764 7 E HN 0.121 nan 8.360 nan 0.000 0.449 8 V N 2.193 122.178 119.914 0.119 0.000 2.324 8 V HA -0.311 3.797 4.120 -0.019 0.000 0.250 8 V C 1.728 177.927 176.094 0.175 0.000 1.060 8 V CA 2.098 64.467 62.300 0.114 0.000 1.042 8 V CB -0.455 31.409 31.823 0.068 0.000 0.650 8 V HN 0.251 nan 8.190 nan 0.000 0.450 9 N N -0.030 118.804 118.700 0.224 0.000 2.007 9 N HA -0.235 4.494 4.740 -0.019 0.000 0.197 9 N C 1.715 177.466 175.510 0.403 0.000 1.050 9 N CA 2.428 55.697 53.050 0.365 0.000 0.856 9 N CB -0.861 37.789 38.487 0.271 0.000 1.050 9 N HN 0.638 nan 8.380 nan 0.000 0.423 10 F N 1.615 121.674 119.950 0.181 0.000 2.120 10 F HA -0.172 4.349 4.527 -0.009 0.000 0.300 10 F C 2.180 178.120 175.800 0.233 0.000 1.095 10 F CA 0.947 59.051 58.000 0.174 0.000 1.249 10 F CB -0.154 38.888 39.000 0.070 0.000 0.995 10 F HN 0.007 nan 8.300 nan 0.000 0.480 11 L N -0.351 121.106 121.223 0.389 0.000 2.021 11 L HA -0.258 4.070 4.340 -0.019 0.000 0.215 11 L C 2.489 179.469 176.870 0.183 0.000 1.074 11 L CA 1.564 56.559 54.840 0.259 0.000 0.760 11 L CB -1.570 40.592 42.059 0.171 0.000 0.889 11 L HN 0.093 nan 8.230 nan 0.000 0.433 12 V N -1.134 118.881 119.914 0.169 0.000 2.244 12 V HA -0.341 3.767 4.120 -0.019 0.000 0.244 12 V C 2.286 178.466 176.094 0.144 0.000 1.042 12 V CA 1.747 64.103 62.300 0.092 0.000 1.006 12 V CB -0.813 30.963 31.823 -0.078 0.000 0.641 12 V HN 0.419 nan 8.190 nan 0.000 0.446 13 Y N 1.265 121.676 120.300 0.185 0.000 2.096 13 Y HA -0.337 4.206 4.550 -0.012 0.000 0.278 13 Y C 2.755 178.636 175.900 -0.032 0.000 1.192 13 Y CA 2.123 60.323 58.100 0.166 0.000 1.143 13 Y CB -0.201 38.251 38.460 -0.013 0.000 0.963 13 Y HN 0.041 nan 8.280 nan 0.000 0.505 14 R N -0.595 119.912 120.500 0.012 0.000 2.081 14 R HA -0.217 4.111 4.340 -0.019 0.000 0.235 14 R C 2.189 178.471 176.300 -0.029 0.000 1.131 14 R CA 1.811 57.885 56.100 -0.043 0.000 0.960 14 R CB -1.632 28.704 30.300 0.060 0.000 0.856 14 R HN 0.607 nan 8.270 nan 0.000 0.436 15 Y N 1.680 121.941 120.300 -0.065 0.000 2.207 15 Y HA -0.192 4.346 4.550 -0.020 0.000 0.287 15 Y C 2.070 177.914 175.900 -0.092 0.000 1.156 15 Y CA 1.384 59.442 58.100 -0.070 0.000 1.182 15 Y CB -0.413 37.994 38.460 -0.089 0.000 0.979 15 Y HN -0.055 nan 8.280 nan 0.000 0.521 16 L N -0.121 120.949 121.223 -0.256 0.000 1.976 16 L HA -0.275 4.053 4.340 -0.019 0.000 0.209 16 L C 2.633 179.368 176.870 -0.225 0.000 1.071 16 L CA 1.773 56.438 54.840 -0.292 0.000 0.746 16 L CB -0.838 41.115 42.059 -0.177 0.000 0.890 16 L HN 0.277 nan 8.230 nan 0.000 0.432 17 Q N 0.167 119.790 119.800 -0.294 0.000 1.927 17 Q HA -0.285 4.043 4.340 -0.019 0.000 0.210 17 Q C 2.059 177.968 176.000 -0.152 0.000 1.001 17 Q CA 2.159 57.824 55.803 -0.230 0.000 0.862 17 Q CB -0.414 28.169 28.738 -0.259 0.000 0.934 17 Q HN 0.513 nan 8.270 nan 0.000 0.420 18 E N 0.417 120.536 120.200 -0.136 0.000 2.113 18 E HA -0.233 4.105 4.350 -0.019 0.000 0.210 18 E C 2.131 178.667 176.600 -0.107 0.000 1.040 18 E CA 1.617 57.963 56.400 -0.090 0.000 0.847 18 E CB -0.239 29.433 29.700 -0.046 0.000 0.755 18 E HN 0.128 nan 8.360 nan 0.000 0.459 19 S N -1.371 114.217 115.700 -0.188 0.000 2.481 19 S HA 0.076 4.535 4.470 -0.019 0.000 0.231 19 S C 1.005 175.585 174.600 -0.033 0.000 0.996 19 S CA 0.700 58.826 58.200 -0.124 0.000 0.942 19 S CB 0.425 63.418 63.200 -0.345 0.000 0.768 19 S HN 0.553 nan 8.310 nan 0.000 0.520 20 G N 0.678 109.439 108.800 -0.065 0.000 2.288 20 G HA2 -0.196 3.752 3.960 -0.019 0.000 0.205 20 G HA3 -0.196 3.752 3.960 -0.019 0.000 0.205 20 G C -0.089 174.592 174.900 -0.365 0.000 1.071 20 G CA -0.585 44.399 45.100 -0.193 0.000 0.788 20 G HN 0.446 nan 8.290 nan 0.000 0.491 21 F N 0.947 120.787 119.950 -0.183 0.000 2.848 21 F HA 0.417 4.932 4.527 -0.019 0.000 0.321 21 F C 1.735 177.477 175.800 -0.097 0.000 1.281 21 F CA 0.298 58.223 58.000 -0.124 0.000 1.209 21 F CB 1.079 39.999 39.000 -0.133 0.000 1.152 21 F HN 0.185 nan 8.300 nan 0.000 0.521 22 S N -0.334 115.326 115.700 -0.066 0.000 2.383 22 S HA -0.209 4.250 4.470 -0.019 0.000 0.229 22 S C 2.222 176.842 174.600 0.033 0.000 1.030 22 S CA 1.406 59.564 58.200 -0.071 0.000 1.002 22 S CB -0.236 62.858 63.200 -0.176 0.000 0.829 22 S HN 0.497 nan 8.310 nan 0.000 0.467 23 H N 0.803 119.910 119.070 0.062 0.000 2.390 23 H HA -0.008 4.536 4.556 -0.019 0.000 0.298 23 H C 2.474 177.907 175.328 0.176 0.000 1.106 23 H CA 1.636 57.745 56.048 0.102 0.000 1.297 23 H CB -0.494 29.301 29.762 0.056 0.000 1.375 23 H HN 0.357 nan 8.280 nan 0.000 0.509 24 S N 0.134 116.006 115.700 0.287 0.000 2.371 24 S HA 0.049 4.508 4.470 -0.019 0.000 0.221 24 S C 2.504 177.236 174.600 0.220 0.000 1.036 24 S CA 0.542 58.880 58.200 0.230 0.000 0.965 24 S CB -0.278 63.032 63.200 0.183 0.000 0.845 24 S HN 0.518 nan 8.310 nan 0.000 0.475 25 A N 1.790 124.700 122.820 0.150 0.000 1.929 25 A HA -0.248 4.060 4.320 -0.019 0.000 0.221 25 A C 1.895 179.592 177.584 0.188 0.000 1.211 25 A CA 2.182 54.250 52.037 0.052 0.000 0.657 25 A CB -1.160 17.777 19.000 -0.105 0.000 0.827 25 A HN 0.485 nan 8.150 nan 0.000 0.462 26 F N 1.204 121.211 119.950 0.094 0.000 2.075 26 F HA -0.161 4.356 4.527 -0.017 0.000 0.297 26 F C 2.587 178.474 175.800 0.145 0.000 1.113 26 F CA 2.467 60.539 58.000 0.121 0.000 1.218 26 F CB -0.841 38.220 39.000 0.102 0.000 0.984 26 F HN 0.239 nan 8.300 nan 0.000 0.472 27 T N 0.815 115.461 114.554 0.154 0.000 2.708 27 T HA -0.229 4.110 4.350 -0.019 0.000 0.266 27 T C 1.717 176.439 174.700 0.038 0.000 1.037 27 T CA 1.613 63.735 62.100 0.037 0.000 1.146 27 T CB -0.949 68.016 68.868 0.162 0.000 0.865 27 T HN 0.350 nan 8.240 nan 0.000 0.435 28 F N 2.409 122.362 119.950 0.006 0.000 2.126 28 F HA 0.013 4.530 4.527 -0.016 0.000 0.299 28 F C 2.420 178.234 175.800 0.023 0.000 1.096 28 F CA 1.131 59.142 58.000 0.019 0.000 1.255 28 F CB -1.067 37.966 39.000 0.055 0.000 0.997 28 F HN 0.176 nan 8.300 nan 0.000 0.479 29 G N 0.219 108.988 108.800 -0.052 0.000 2.469 29 G HA2 -0.279 3.669 3.960 -0.019 0.000 0.220 29 G HA3 -0.279 3.669 3.960 -0.019 0.000 0.220 29 G C 1.705 176.432 174.900 -0.289 0.000 1.136 29 G CA 1.859 46.859 45.100 -0.166 0.000 0.759 29 G HN 0.352 nan 8.290 nan 0.000 0.562 30 I N -0.088 120.319 120.570 -0.270 0.000 2.703 30 I HA 0.122 4.280 4.170 -0.019 0.000 0.259 30 I C 2.379 178.392 176.117 -0.173 0.000 1.151 30 I CA 1.025 62.195 61.300 -0.218 0.000 1.470 30 I CB -0.725 37.106 38.000 -0.281 0.000 1.112 30 I HN 0.455 nan 8.210 nan 0.000 0.437 31 E N 1.386 121.451 120.200 -0.224 0.000 2.158 31 E HA -0.136 4.203 4.350 -0.019 0.000 0.191 31 E C 1.728 178.054 176.600 -0.458 0.000 0.982 31 E CA 1.283 57.540 56.400 -0.238 0.000 0.823 31 E CB 0.042 29.685 29.700 -0.095 0.000 0.766 31 E HN 0.700 nan 8.360 nan 0.000 0.468 32 S N 0.091 115.462 115.700 -0.549 0.000 2.582 32 S HA 0.069 4.528 4.470 -0.019 0.000 0.249 32 S C -0.252 174.108 174.600 -0.400 0.000 1.072 32 S CA -0.508 57.344 58.200 -0.581 0.000 1.115 32 S CB -0.229 62.440 63.200 -0.885 0.000 0.790 32 S HN 0.254 nan 8.310 nan 0.000 0.459 33 H N -0.397 118.546 119.070 -0.212 0.000 2.458 33 H HA -0.140 4.404 4.556 -0.020 0.000 0.322 33 H C 1.252 176.481 175.328 -0.166 0.000 1.038 33 H CA 0.586 56.541 56.048 -0.156 0.000 1.120 33 H CB -2.432 27.270 29.762 -0.100 0.000 1.489 33 H HN 0.512 nan 8.280 nan 0.000 0.399 34 I N 0.258 120.734 120.570 -0.156 0.000 2.916 34 I HA -0.189 3.970 4.170 -0.019 0.000 0.267 34 I C 2.125 178.162 176.117 -0.135 0.000 1.263 34 I CA 1.346 62.520 61.300 -0.210 0.000 1.471 34 I CB -0.663 37.048 38.000 -0.481 0.000 1.089 34 I HN 0.710 nan 8.210 nan 0.000 0.468 35 S N -0.983 114.661 115.700 -0.093 0.000 2.461 35 S HA -0.149 4.310 4.470 -0.019 0.000 0.228 35 S C 1.599 176.181 174.600 -0.031 0.000 1.005 35 S CA 0.421 58.588 58.200 -0.055 0.000 0.942 35 S CB -0.385 62.789 63.200 -0.043 0.000 0.776 35 S HN 0.600 nan 8.310 nan 0.000 0.514 36 Q N 1.656 121.440 119.800 -0.026 0.000 2.282 36 Q HA 0.383 4.712 4.340 -0.019 0.000 0.205 36 Q C -0.019 175.973 176.000 -0.014 0.000 0.915 36 Q CA -0.054 55.736 55.803 -0.020 0.000 0.949 36 Q CB -0.011 28.713 28.738 -0.022 0.000 1.035 36 Q HN 0.383 nan 8.270 nan 0.000 0.484 37 S N 0.541 116.236 115.700 -0.008 0.000 2.481 37 S HA 0.138 4.597 4.470 -0.019 0.000 0.276 37 S C 0.095 174.661 174.600 -0.057 0.000 1.247 37 S CA -0.407 57.787 58.200 -0.010 0.000 1.053 37 S CB 0.057 63.296 63.200 0.065 0.000 0.925 37 S HN 0.373 nan 8.310 nan 0.000 0.491 38 N N 2.801 121.460 118.700 -0.069 0.000 2.878 38 N HA 0.149 4.877 4.740 -0.019 0.000 0.282 38 N C -0.853 174.567 175.510 -0.150 0.000 1.284 38 N CA -0.087 52.911 53.050 -0.087 0.000 1.053 38 N CB 0.051 38.502 38.487 -0.060 0.000 1.382 38 N HN 0.235 nan 8.380 nan 0.000 0.529 39 I N 0.392 120.816 120.570 -0.243 0.000 2.465 39 I HA 0.221 4.380 4.170 -0.019 0.000 0.291 39 I C -0.049 175.848 176.117 -0.367 0.000 1.014 39 I CA -1.199 59.843 61.300 -0.431 0.000 1.093 39 I CB 1.496 38.920 38.000 -0.961 0.000 1.267 39 I HN 0.252 nan 8.210 nan 0.000 0.431 40 N N 3.287 121.824 118.700 -0.272 0.000 2.415 40 N HA 0.268 4.997 4.740 -0.019 0.000 0.246 40 N C 1.184 176.596 175.510 -0.163 0.000 1.078 40 N CA 0.365 53.317 53.050 -0.163 0.000 0.942 40 N CB 1.728 40.160 38.487 -0.093 0.000 1.140 40 N HN 0.895 nan 8.380 nan 0.000 0.501 41 G N 1.553 110.316 108.800 -0.062 0.000 2.421 41 G HA2 -0.211 3.738 3.960 -0.019 0.000 0.217 41 G HA3 -0.211 3.738 3.960 -0.019 0.000 0.217 41 G C 1.300 176.288 174.900 0.146 0.000 1.143 41 G CA 1.186 46.378 45.100 0.154 0.000 0.784 41 G HN 0.632 nan 8.290 nan 0.000 0.541 42 T N -0.016 114.586 114.554 0.080 0.000 2.881 42 T HA 0.027 4.366 4.350 -0.019 0.000 0.270 42 T C 1.859 176.587 174.700 0.046 0.000 1.068 42 T CA 0.482 62.619 62.100 0.063 0.000 1.131 42 T CB -0.168 68.724 68.868 0.041 0.000 0.871 42 T HN 0.153 nan 8.240 nan 0.000 0.479 43 L N 1.793 123.028 121.223 0.020 0.000 2.805 43 L HA 0.338 4.666 4.340 -0.019 0.000 0.237 43 L C -0.688 176.193 176.870 0.018 0.000 1.252 43 L CA -0.341 54.502 54.840 0.006 0.000 1.064 43 L CB 0.284 42.327 42.059 -0.026 0.000 1.361 43 L HN 0.126 nan 8.230 nan 0.000 0.474 44 V N -0.014 119.945 119.914 0.075 0.000 2.357 44 V HA 0.321 4.429 4.120 -0.019 0.000 0.281 44 V C -2.069 174.100 176.094 0.125 0.000 1.015 44 V CA -1.528 60.850 62.300 0.129 0.000 0.827 44 V CB 1.454 33.446 31.823 0.282 0.000 1.018 44 V HN 0.120 nan 8.190 nan 0.000 0.432 45 P HA 0.193 nan 4.420 nan 0.000 0.269 45 P C -2.448 174.908 177.300 0.092 0.000 1.217 45 P CA -0.627 62.519 63.100 0.078 0.000 0.783 45 P CB 0.012 31.747 31.700 0.058 0.000 0.898 46 P HA 0.146 nan 4.420 nan 0.000 0.276 46 P C -0.277 177.071 177.300 0.080 0.000 1.261 46 P CA -0.098 63.049 63.100 0.079 0.000 0.800 46 P CB 0.346 32.081 31.700 0.060 0.000 1.066 47 A N -0.267 122.608 122.820 0.093 0.000 2.799 47 A HA -0.241 4.068 4.320 -0.019 0.000 0.274 47 A C 1.730 179.370 177.584 0.093 0.000 1.393 47 A CA 1.435 53.535 52.037 0.105 0.000 0.909 47 A CB -2.415 16.633 19.000 0.079 0.000 1.012 47 A HN 0.712 nan 8.150 nan 0.000 0.653 48 A N -0.967 121.913 122.820 0.101 0.000 1.859 48 A HA 0.018 4.326 4.320 -0.019 0.000 0.217 48 A C 2.028 179.650 177.584 0.064 0.000 1.198 48 A CA 2.182 54.271 52.037 0.087 0.000 0.629 48 A CB -0.545 18.526 19.000 0.117 0.000 0.830 48 A HN 1.708 nan 8.150 nan 0.000 0.446 49 L N 0.388 121.654 121.223 0.072 0.000 1.990 49 L HA -0.206 4.123 4.340 -0.019 0.000 0.213 49 L C 2.579 179.421 176.870 -0.048 0.000 1.072 49 L CA 2.459 57.301 54.840 0.004 0.000 0.755 49 L CB -0.797 41.246 42.059 -0.027 0.000 0.889 49 L HN 0.338 nan 8.230 nan 0.000 0.432 50 I N -0.455 120.097 120.570 -0.029 0.000 2.163 50 I HA -0.276 3.882 4.170 -0.019 0.000 0.243 50 I C 2.765 178.873 176.117 -0.016 0.000 1.085 50 I CA 1.501 62.777 61.300 -0.041 0.000 1.347 50 I CB -2.036 35.986 38.000 0.037 0.000 1.044 50 I HN 0.692 nan 8.210 nan 0.000 0.408 51 S N 0.155 115.861 115.700 0.010 0.000 2.387 51 S HA -0.126 4.332 4.470 -0.019 0.000 0.226 51 S C 2.154 176.754 174.600 0.001 0.000 1.026 51 S CA 1.244 59.450 58.200 0.011 0.000 0.972 51 S CB -0.928 62.285 63.200 0.022 0.000 0.814 51 S HN 0.437 nan 8.310 nan 0.000 0.477 52 I N 1.770 122.339 120.570 -0.001 0.000 2.127 52 I HA -0.097 4.061 4.170 -0.019 0.000 0.241 52 I C 2.496 178.603 176.117 -0.017 0.000 1.075 52 I CA 1.078 62.373 61.300 -0.008 0.000 1.334 52 I CB -1.500 36.497 38.000 -0.005 0.000 1.040 52 I HN 0.372 nan 8.210 nan 0.000 0.405 53 L N 0.372 121.577 121.223 -0.030 0.000 2.089 53 L HA -0.276 4.052 4.340 -0.019 0.000 0.213 53 L C 2.520 179.377 176.870 -0.021 0.000 1.079 53 L CA 2.330 57.147 54.840 -0.038 0.000 0.758 53 L CB -0.910 41.105 42.059 -0.074 0.000 0.891 53 L HN 0.440 nan 8.230 nan 0.000 0.433 54 Q N -0.449 119.343 119.800 -0.014 0.000 2.167 54 Q HA -0.175 4.154 4.340 -0.019 0.000 0.202 54 Q C 2.067 178.074 176.000 0.012 0.000 0.970 54 Q CA 1.644 57.446 55.803 -0.001 0.000 0.855 54 Q CB -0.082 28.657 28.738 0.002 0.000 0.911 54 Q HN 0.444 nan 8.270 nan 0.000 0.438 55 K N -0.874 119.532 120.400 0.009 0.000 2.217 55 K HA 0.025 4.333 4.320 -0.019 0.000 0.202 55 K C 1.846 178.471 176.600 0.042 0.000 1.051 55 K CA 0.754 57.052 56.287 0.017 0.000 0.952 55 K CB -0.153 32.342 32.500 -0.009 0.000 0.736 55 K HN 0.367 nan 8.250 nan 0.000 0.453 56 G N 1.909 110.727 108.800 0.031 0.000 2.484 56 G HA2 -0.244 3.705 3.960 -0.019 0.000 0.215 56 G HA3 -0.244 3.705 3.960 -0.019 0.000 0.215 56 G C 1.379 176.335 174.900 0.094 0.000 1.219 56 G CA 0.441 45.579 45.100 0.064 0.000 0.791 56 G HN 0.040 nan 8.290 nan 0.000 0.550 57 L N 0.616 121.868 121.223 0.049 0.000 2.051 57 L HA -0.183 4.146 4.340 -0.019 0.000 0.214 57 L C 3.027 179.928 176.870 0.050 0.000 1.076 57 L CA 1.904 56.767 54.840 0.038 0.000 0.758 57 L CB -0.942 41.126 42.059 0.015 0.000 0.890 57 L HN 0.340 nan 8.230 nan 0.000 0.433 58 Q N -2.239 117.598 119.800 0.062 0.000 2.030 58 Q HA -0.283 4.045 4.340 -0.019 0.000 0.204 58 Q C 2.224 178.290 176.000 0.110 0.000 0.986 58 Q CA 2.000 57.845 55.803 0.070 0.000 0.843 58 Q CB -0.358 28.419 28.738 0.066 0.000 0.904 58 Q HN 0.503 nan 8.270 nan 0.000 0.420 59 Y N 0.212 120.509 120.300 -0.006 0.000 2.384 59 Y HA -0.217 4.322 4.550 -0.018 0.000 0.289 59 Y C 1.777 177.674 175.900 -0.005 0.000 1.152 59 Y CA 0.929 59.026 58.100 -0.005 0.000 1.258 59 Y CB 0.042 38.499 38.460 -0.005 0.000 0.979 59 Y HN -0.079 nan 8.280 nan 0.000 0.549 60 V N -0.259 119.667 119.914 0.021 0.000 2.302 60 V HA -0.226 3.882 4.120 -0.019 0.000 0.243 60 V C 2.077 178.128 176.094 -0.072 0.000 1.036 60 V CA 2.008 64.276 62.300 -0.054 0.000 1.020 60 V CB -0.623 31.198 31.823 -0.004 0.000 0.657 60 V HN 0.276 nan 8.190 nan 0.000 0.453 61 E N 0.989 121.169 120.200 -0.033 0.000 2.070 61 E HA -0.243 4.095 4.350 -0.019 0.000 0.197 61 E C 2.264 178.832 176.600 -0.052 0.000 1.004 61 E CA 1.498 57.878 56.400 -0.032 0.000 0.805 61 E CB -0.410 29.284 29.700 -0.010 0.000 0.744 61 E HN 0.575 nan 8.360 nan 0.000 0.451 62 A N 1.017 123.802 122.820 -0.058 0.000 2.070 62 A HA -0.224 4.084 4.320 -0.019 0.000 0.220 62 A C 1.834 179.340 177.584 -0.130 0.000 1.159 62 A CA 1.349 53.344 52.037 -0.069 0.000 0.656 62 A CB -0.251 18.734 19.000 -0.025 0.000 0.800 62 A HN 0.186 nan 8.150 nan 0.000 0.453 63 E N -0.978 119.102 120.200 -0.201 0.000 2.140 63 E HA -0.032 4.307 4.350 -0.019 0.000 0.191 63 E C 1.944 178.472 176.600 -0.119 0.000 0.973 63 E CA 0.826 57.102 56.400 -0.207 0.000 0.829 63 E CB -0.057 29.463 29.700 -0.301 0.000 0.781 63 E HN 0.471 nan 8.360 nan 0.000 0.466 64 I N 1.270 121.783 120.570 -0.095 0.000 2.202 64 I HA -0.205 3.953 4.170 -0.019 0.000 0.242 64 I C 2.689 178.778 176.117 -0.047 0.000 1.091 64 I CA 1.647 62.910 61.300 -0.062 0.000 1.368 64 I CB -0.942 37.029 38.000 -0.048 0.000 1.058 64 I HN 0.304 nan 8.210 nan 0.000 0.410 65 S N 1.157 116.830 115.700 -0.044 0.000 2.489 65 S HA -0.089 4.370 4.470 -0.019 0.000 0.228 65 S C 1.805 176.386 174.600 -0.030 0.000 0.995 65 S CA 0.925 59.106 58.200 -0.031 0.000 0.934 65 S CB -1.016 62.170 63.200 -0.024 0.000 0.771 65 S HN 0.804 nan 8.310 nan 0.000 0.522 66 I N -0.916 119.630 120.570 -0.040 0.000 3.749 66 I HA 0.451 4.610 4.170 -0.019 0.000 0.314 66 I C 0.119 176.216 176.117 -0.034 0.000 1.278 66 I CA -0.990 60.289 61.300 -0.035 0.000 1.158 66 I CB -2.449 35.527 38.000 -0.041 0.000 1.018 66 I HN 0.310 nan 8.210 nan 0.000 0.435 67 N N 0.000 118.680 118.700 -0.034 0.000 1.763 67 N HA 0.000 4.729 4.740 -0.019 0.000 0.220 67 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 67 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667