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 2ugi_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNLSDIIEKE TGKQLVIQES ILMLPEEVEE VIGNKPESDI LVHTAYDEST DATA SEQUENCE DENVMLLTSD APEYKPWALV IQDSNGENKI KML 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.633 174.700 -0.111 0.000 1.109 2 T CA 0.000 62.045 62.100 -0.092 0.000 1.349 2 T CB 0.000 68.794 68.868 -0.124 0.000 0.612 3 N N -0.032 118.581 118.700 -0.145 0.000 2.453 3 N HA 0.143 4.884 4.740 0.002 0.000 0.183 3 N C 1.641 177.036 175.510 -0.191 0.000 1.041 3 N CA 0.925 53.886 53.050 -0.148 0.000 0.900 3 N CB -0.382 38.009 38.487 -0.161 0.000 0.961 3 N HN 0.434 nan 8.380 nan 0.000 0.443 4 L N -0.692 120.377 121.223 -0.256 0.000 2.221 4 L HA 0.100 4.442 4.340 0.002 0.000 0.202 4 L C 2.024 178.801 176.870 -0.155 0.000 1.074 4 L CA 0.450 55.124 54.840 -0.277 0.000 0.795 4 L CB -0.263 41.520 42.059 -0.459 0.000 0.960 4 L HN 0.074 nan 8.230 nan 0.000 0.458 5 S N 0.193 115.819 115.700 -0.124 0.000 2.370 5 S HA -0.208 4.263 4.470 0.002 0.000 0.226 5 S C 1.488 176.053 174.600 -0.057 0.000 1.033 5 S CA 1.609 59.765 58.200 -0.073 0.000 1.011 5 S CB -0.374 62.790 63.200 -0.060 0.000 0.852 5 S HN 0.414 nan 8.310 nan 0.000 0.457 6 D N 1.404 121.767 120.400 -0.062 0.000 2.158 6 D HA -0.073 4.568 4.640 0.002 0.000 0.197 6 D C 1.773 178.051 176.300 -0.036 0.000 0.995 6 D CA 0.864 54.837 54.000 -0.045 0.000 0.846 6 D CB -0.386 40.387 40.800 -0.045 0.000 0.941 6 D HN 0.388 nan 8.370 nan 0.000 0.456 7 I N 0.411 120.955 120.570 -0.043 0.000 2.252 7 I HA -0.199 3.972 4.170 0.002 0.000 0.245 7 I C 2.359 178.468 176.117 -0.013 0.000 1.102 7 I CA 0.671 61.958 61.300 -0.022 0.000 1.385 7 I CB -0.088 37.901 38.000 -0.018 0.000 1.064 7 I HN -0.033 nan 8.210 nan 0.000 0.414 8 I N 0.445 121.003 120.570 -0.020 0.000 2.252 8 I HA -0.265 3.907 4.170 0.002 0.000 0.245 8 I C 2.596 178.704 176.117 -0.015 0.000 1.102 8 I CA 1.287 62.580 61.300 -0.012 0.000 1.385 8 I CB -0.358 37.635 38.000 -0.011 0.000 1.064 8 I HN 0.265 nan 8.210 nan 0.000 0.414 9 E N 1.460 121.648 120.200 -0.020 0.000 2.085 9 E HA -0.313 4.038 4.350 0.002 0.000 0.194 9 E C 2.236 178.827 176.600 -0.016 0.000 0.994 9 E CA 1.548 57.936 56.400 -0.019 0.000 0.801 9 E CB 0.023 29.710 29.700 -0.021 0.000 0.743 9 E HN 0.308 nan 8.360 nan 0.000 0.453 10 K N 0.214 120.605 120.400 -0.014 0.000 2.026 10 K HA -0.178 4.144 4.320 0.002 0.000 0.208 10 K C 1.821 178.415 176.600 -0.009 0.000 1.048 10 K CA 1.567 57.847 56.287 -0.010 0.000 0.929 10 K CB 0.078 32.573 32.500 -0.007 0.000 0.713 10 K HN 0.044 nan 8.250 nan 0.000 0.439 11 E N -0.321 119.874 120.200 -0.009 0.000 2.285 11 E HA -0.076 4.276 4.350 0.002 0.000 0.194 11 E C 1.705 178.297 176.600 -0.013 0.000 0.997 11 E CA 1.545 57.940 56.400 -0.010 0.000 0.845 11 E CB 0.439 30.135 29.700 -0.007 0.000 0.782 11 E HN 0.618 nan 8.360 nan 0.000 0.491 12 T N -4.745 109.800 114.554 -0.015 0.000 2.975 12 T HA 0.374 4.725 4.350 0.002 0.000 0.261 12 T C 1.524 176.212 174.700 -0.020 0.000 0.984 12 T CA 0.734 62.823 62.100 -0.018 0.000 0.911 12 T CB 0.906 69.762 68.868 -0.020 0.000 1.127 12 T HN 0.183 nan 8.240 nan 0.000 0.514 13 G N 2.568 111.357 108.800 -0.018 0.000 2.253 13 G HA2 -0.263 3.698 3.960 0.002 0.000 0.251 13 G HA3 -0.263 3.698 3.960 0.002 0.000 0.251 13 G C 0.040 174.927 174.900 -0.022 0.000 0.998 13 G CA 0.344 45.432 45.100 -0.019 0.000 0.621 13 G HN 0.966 nan 8.290 nan 0.000 0.524 14 K N 0.492 120.877 120.400 -0.025 0.000 2.098 14 K HA 0.655 4.976 4.320 0.002 0.000 0.261 14 K C -0.480 176.105 176.600 -0.026 0.000 0.987 14 K CA -0.668 55.601 56.287 -0.029 0.000 0.916 14 K CB 1.172 33.649 32.500 -0.038 0.000 1.039 14 K HN 0.289 nan 8.250 nan 0.000 0.455 15 Q N 2.493 122.278 119.800 -0.025 0.000 2.368 15 Q HA 0.429 4.770 4.340 0.002 0.000 0.263 15 Q C -0.898 175.090 176.000 -0.020 0.000 1.009 15 Q CA -0.328 55.462 55.803 -0.022 0.000 0.818 15 Q CB 1.415 30.141 28.738 -0.020 0.000 1.239 15 Q HN 0.441 nan 8.270 nan 0.000 0.464 16 L N 1.067 122.280 121.223 -0.017 0.000 2.283 16 L HA 0.705 5.047 4.340 0.002 0.000 0.259 16 L C -0.601 176.267 176.870 -0.003 0.000 1.027 16 L CA -1.522 53.314 54.840 -0.007 0.000 0.828 16 L CB 1.910 43.967 42.059 -0.002 0.000 1.380 16 L HN 0.250 nan 8.230 nan 0.000 0.425 17 V N 2.630 122.551 119.914 0.012 0.000 2.370 17 V HA 0.287 4.408 4.120 0.002 0.000 0.279 17 V C 0.310 176.416 176.094 0.021 0.000 1.029 17 V CA -0.639 61.667 62.300 0.009 0.000 0.870 17 V CB 1.524 33.357 31.823 0.015 0.000 0.984 17 V HN 0.356 nan 8.190 nan 0.000 0.451 18 I N 5.082 125.655 120.570 0.005 0.000 2.683 18 I HA 0.060 4.231 4.170 0.002 0.000 0.286 18 I C 1.293 177.435 176.117 0.040 0.000 1.175 18 I CA 0.436 61.750 61.300 0.024 0.000 1.429 18 I CB 1.061 39.054 38.000 -0.011 0.000 1.371 18 I HN 0.738 nan 8.210 nan 0.000 0.569 19 Q N 4.883 124.720 119.800 0.061 0.000 2.042 19 Q HA 0.122 4.463 4.340 0.002 0.000 0.194 19 Q C 0.117 176.151 176.000 0.057 0.000 0.978 19 Q CA 1.031 56.866 55.803 0.053 0.000 0.828 19 Q CB 0.216 28.984 28.738 0.051 0.000 0.901 19 Q HN 0.626 nan 8.270 nan 0.000 0.461 20 E N -0.638 119.605 120.200 0.072 0.000 2.393 20 E HA 0.428 4.780 4.350 0.002 0.000 0.273 20 E C -1.459 175.202 176.600 0.102 0.000 0.918 20 E CA -0.304 56.140 56.400 0.073 0.000 0.773 20 E CB 2.361 32.088 29.700 0.045 0.000 1.275 20 E HN -0.121 nan 8.360 nan 0.000 0.451 21 S N 1.478 117.239 115.700 0.102 0.000 2.530 21 S HA 0.548 5.019 4.470 0.002 0.000 0.322 21 S C -0.641 173.970 174.600 0.018 0.000 1.085 21 S CA -0.568 57.684 58.200 0.086 0.000 1.096 21 S CB 0.207 63.540 63.200 0.222 0.000 0.988 21 S HN 0.297 nan 8.310 nan 0.000 0.466 22 I N 3.312 123.859 120.570 -0.038 0.000 2.406 22 I HA 0.378 4.549 4.170 0.002 0.000 0.290 22 I C -0.618 175.469 176.117 -0.050 0.000 0.999 22 I CA -0.952 60.331 61.300 -0.028 0.000 1.124 22 I CB 1.570 39.560 38.000 -0.017 0.000 1.289 22 I HN 0.377 nan 8.210 nan 0.000 0.441 23 L N 7.344 128.547 121.223 -0.033 0.000 2.395 23 L HA 0.519 4.860 4.340 0.002 0.000 0.269 23 L C -0.545 176.303 176.870 -0.037 0.000 1.133 23 L CA 0.584 55.400 54.840 -0.040 0.000 0.812 23 L CB 0.727 42.767 42.059 -0.032 0.000 1.125 23 L HN 0.558 nan 8.230 nan 0.000 0.452 24 M N 4.817 124.390 119.600 -0.046 0.000 2.433 24 M HA 0.392 4.873 4.480 0.002 0.000 0.290 24 M C -1.074 175.192 176.300 -0.057 0.000 1.173 24 M CA -0.602 54.674 55.300 -0.040 0.000 0.905 24 M CB 2.141 34.726 32.600 -0.026 0.000 1.692 24 M HN 0.416 nan 8.290 nan 0.000 0.462 25 L N 2.055 123.249 121.223 -0.048 0.000 2.456 25 L HA 0.267 4.609 4.340 0.002 0.000 0.257 25 L C -1.611 175.215 176.870 -0.072 0.000 1.162 25 L CA -1.603 53.202 54.840 -0.059 0.000 0.808 25 L CB 0.303 42.337 42.059 -0.041 0.000 1.136 25 L HN 0.436 nan 8.230 nan 0.000 0.466 26 P HA -0.140 nan 4.420 nan 0.000 0.215 26 P C 0.863 178.134 177.300 -0.047 0.000 1.153 26 P CA 1.058 64.094 63.100 -0.108 0.000 0.853 26 P CB 0.282 31.912 31.700 -0.116 0.000 0.788 27 E N -0.314 119.869 120.200 -0.029 0.000 2.150 27 E HA -0.171 4.180 4.350 0.002 0.000 0.193 27 E C 1.851 178.454 176.600 0.005 0.000 0.985 27 E CA 1.097 57.494 56.400 -0.006 0.000 0.814 27 E CB -0.661 29.034 29.700 -0.008 0.000 0.752 27 E HN 0.434 nan 8.360 nan 0.000 0.466 28 E N -0.147 120.052 120.200 -0.001 0.000 2.107 28 E HA -0.084 4.267 4.350 0.002 0.000 0.191 28 E C 1.804 178.420 176.600 0.027 0.000 0.982 28 E CA 0.860 57.264 56.400 0.008 0.000 0.809 28 E CB 0.072 29.771 29.700 -0.002 0.000 0.756 28 E HN 0.066 nan 8.360 nan 0.000 0.459 29 V N 1.155 121.090 119.914 0.035 0.000 3.541 29 V HA -0.092 4.029 4.120 0.002 0.000 0.267 29 V C 1.956 178.130 176.094 0.134 0.000 1.213 29 V CA 0.879 63.231 62.300 0.086 0.000 1.149 29 V CB -0.025 31.859 31.823 0.103 0.000 0.822 29 V HN 0.220 nan 8.190 nan 0.000 0.462 30 E N 0.125 120.386 120.200 0.101 0.000 2.118 30 E HA -0.307 4.044 4.350 0.002 0.000 0.195 30 E C 2.027 178.683 176.600 0.092 0.000 0.992 30 E CA 1.780 58.250 56.400 0.117 0.000 0.804 30 E CB 0.093 29.838 29.700 0.075 0.000 0.741 30 E HN 0.696 nan 8.360 nan 0.000 0.458 31 E N -0.164 120.074 120.200 0.065 0.000 2.046 31 E HA -0.124 4.227 4.350 0.002 0.000 0.190 31 E C 2.005 178.632 176.600 0.045 0.000 0.982 31 E CA 1.330 57.758 56.400 0.047 0.000 0.800 31 E CB -0.129 29.591 29.700 0.034 0.000 0.756 31 E HN 0.148 nan 8.360 nan 0.000 0.449 32 V N 1.059 121.005 119.914 0.053 0.000 2.332 32 V HA -0.259 3.863 4.120 0.002 0.000 0.248 32 V C 2.201 178.316 176.094 0.035 0.000 1.055 32 V CA 1.591 63.918 62.300 0.044 0.000 1.038 32 V CB -0.496 31.360 31.823 0.055 0.000 0.651 32 V HN 0.326 nan 8.190 nan 0.000 0.450 33 I N -0.143 120.463 120.570 0.060 0.000 2.494 33 I HA 0.202 4.373 4.170 0.002 0.000 0.250 33 I C 1.950 178.070 176.117 0.005 0.000 1.112 33 I CA 1.558 62.865 61.300 0.011 0.000 1.438 33 I CB -1.421 36.592 38.000 0.022 0.000 1.111 33 I HN 0.527 nan 8.210 nan 0.000 0.431 34 G N 2.330 111.161 108.800 0.051 0.000 2.142 34 G HA2 -0.213 3.748 3.960 0.002 0.000 0.225 34 G HA3 -0.213 3.748 3.960 0.002 0.000 0.225 34 G C 0.026 174.960 174.900 0.056 0.000 1.015 34 G CA -0.059 45.065 45.100 0.040 0.000 0.716 34 G HN 0.398 nan 8.290 nan 0.000 0.508 35 N N -0.660 118.111 118.700 0.119 0.000 2.591 35 N HA 0.419 5.160 4.740 0.002 0.000 0.263 35 N C -1.282 174.409 175.510 0.300 0.000 1.308 35 N CA -0.739 52.420 53.050 0.181 0.000 0.837 35 N CB 1.920 40.509 38.487 0.170 0.000 1.548 35 N HN 0.234 nan 8.380 nan 0.000 0.493 36 K N 2.098 122.647 120.400 0.247 0.000 2.394 36 K HA 0.431 4.753 4.320 0.002 0.000 0.260 36 K C -2.354 174.297 176.600 0.085 0.000 0.967 36 K CA -1.470 54.907 56.287 0.150 0.000 0.855 36 K CB 1.292 33.832 32.500 0.066 0.000 1.101 36 K HN 0.307 nan 8.250 nan 0.000 0.433 37 P HA 0.052 nan 4.420 nan 0.000 0.274 37 P C -0.370 176.751 177.300 -0.298 0.000 1.237 37 P CA -0.128 62.637 63.100 -0.558 0.000 0.793 37 P CB 1.008 31.918 31.700 -1.316 0.000 0.977 38 E N -0.324 119.724 120.200 -0.255 0.000 2.489 38 E HA 0.151 4.502 4.350 0.002 0.000 0.193 38 E C 0.452 176.958 176.600 -0.156 0.000 1.057 38 E CA -0.205 56.106 56.400 -0.148 0.000 0.866 38 E CB 0.178 29.825 29.700 -0.087 0.000 0.916 38 E HN 0.233 nan 8.360 nan 0.000 0.500 39 S N -0.584 114.983 115.700 -0.223 0.000 2.671 39 S HA 0.225 4.696 4.470 0.002 0.000 0.277 39 S C -1.594 172.879 174.600 -0.212 0.000 1.165 39 S CA -0.959 57.135 58.200 -0.177 0.000 0.822 39 S CB 1.070 64.181 63.200 -0.148 0.000 1.150 39 S HN 0.133 nan 8.310 nan 0.000 0.479 40 D N 1.478 121.786 120.400 -0.154 0.000 2.400 40 D HA 0.407 5.048 4.640 0.002 0.000 0.238 40 D C -0.030 176.174 176.300 -0.161 0.000 1.157 40 D CA 0.384 54.298 54.000 -0.142 0.000 0.889 40 D CB 0.258 40.999 40.800 -0.097 0.000 1.199 40 D HN 0.491 nan 8.370 nan 0.000 0.436 41 I N -1.978 118.504 120.570 -0.146 0.000 2.647 41 I HA 0.426 4.598 4.170 0.002 0.000 0.295 41 I C -1.161 174.911 176.117 -0.075 0.000 1.078 41 I CA -0.908 60.325 61.300 -0.112 0.000 1.048 41 I CB 1.463 39.382 38.000 -0.135 0.000 1.239 41 I HN 0.118 nan 8.210 nan 0.000 0.421 42 L N 5.629 126.809 121.223 -0.071 0.000 2.312 42 L HA 0.603 4.944 4.340 0.002 0.000 0.281 42 L C -0.606 176.053 176.870 -0.352 0.000 1.070 42 L CA -1.007 53.720 54.840 -0.189 0.000 0.805 42 L CB 1.752 43.718 42.059 -0.154 0.000 1.174 42 L HN 0.484 nan 8.230 nan 0.000 0.434 43 V N 3.008 122.729 119.914 -0.321 0.000 2.347 43 V HA 0.272 4.393 4.120 0.002 0.000 0.280 43 V C -0.296 175.626 176.094 -0.287 0.000 1.021 43 V CA -0.704 61.463 62.300 -0.222 0.000 0.847 43 V CB 0.824 32.611 31.823 -0.061 0.000 0.990 43 V HN 0.542 nan 8.190 nan 0.000 0.444 44 H N 3.005 122.116 119.070 0.069 0.000 2.581 44 H HA 0.377 4.934 4.556 0.002 0.000 0.308 44 H C 0.450 175.805 175.328 0.046 0.000 1.040 44 H CA -0.374 55.704 56.048 0.051 0.000 1.231 44 H CB 1.568 31.353 29.762 0.039 0.000 1.396 44 H HN 0.697 nan 8.280 nan 0.000 0.467 45 T N 0.634 115.267 114.554 0.133 0.000 2.913 45 T HA 0.754 5.105 4.350 0.002 0.000 0.287 45 T C 0.345 175.107 174.700 0.104 0.000 1.008 45 T CA -0.734 61.427 62.100 0.101 0.000 1.067 45 T CB 1.876 70.788 68.868 0.073 0.000 0.996 45 T HN 0.696 nan 8.240 nan 0.000 0.513 46 A N 1.116 124.002 122.820 0.109 0.000 2.581 46 A HA 0.724 5.045 4.320 0.002 0.000 0.290 46 A C -2.008 175.688 177.584 0.186 0.000 1.119 46 A CA -1.035 51.072 52.037 0.116 0.000 0.670 46 A CB 1.306 20.351 19.000 0.075 0.000 1.280 46 A HN 1.087 nan 8.150 nan 0.000 0.425 47 Y N 0.819 121.126 120.300 0.012 0.000 2.362 47 Y HA 0.496 5.047 4.550 0.002 0.000 0.326 47 Y C -1.412 174.491 175.900 0.005 0.000 1.083 47 Y CA -0.831 57.274 58.100 0.009 0.000 1.073 47 Y CB 1.694 40.160 38.460 0.009 0.000 1.211 47 Y HN 0.698 nan 8.280 nan 0.000 0.433 48 D N 4.943 125.008 120.400 -0.558 0.000 2.313 48 D HA 0.091 4.732 4.640 0.002 0.000 0.239 48 D C 0.677 176.535 176.300 -0.736 0.000 1.142 48 D CA 0.205 53.930 54.000 -0.458 0.000 0.847 48 D CB 1.285 41.927 40.800 -0.263 0.000 1.082 48 D HN 0.910 nan 8.370 nan 0.000 0.480 49 E N 2.006 121.932 120.200 -0.456 0.000 2.230 49 E HA -0.126 4.225 4.350 0.002 0.000 0.192 49 E C 1.216 177.726 176.600 -0.150 0.000 0.987 49 E CA 0.437 56.669 56.400 -0.281 0.000 0.841 49 E CB 0.334 30.022 29.700 -0.019 0.000 0.783 49 E HN 0.469 nan 8.360 nan 0.000 0.481 50 S N -0.486 115.136 115.700 -0.130 0.000 2.515 50 S HA -0.062 4.410 4.470 0.002 0.000 0.231 50 S C 1.639 176.190 174.600 -0.082 0.000 0.987 50 S CA 1.141 59.294 58.200 -0.079 0.000 0.936 50 S CB -0.035 63.129 63.200 -0.061 0.000 0.766 50 S HN 0.279 nan 8.310 nan 0.000 0.528 51 T N -3.099 111.379 114.554 -0.127 0.000 3.087 51 T HA 0.270 4.621 4.350 0.002 0.000 0.283 51 T C 0.007 174.642 174.700 -0.109 0.000 0.956 51 T CA 0.255 62.295 62.100 -0.100 0.000 0.894 51 T CB -0.370 68.442 68.868 -0.094 0.000 1.160 51 T HN 0.221 nan 8.240 nan 0.000 0.532 52 D N 1.494 121.794 120.400 -0.167 0.000 2.689 52 D HA -0.153 4.488 4.640 0.002 0.000 0.237 52 D C -0.584 175.672 176.300 -0.073 0.000 1.148 52 D CA 0.899 54.841 54.000 -0.097 0.000 0.656 52 D CB -1.104 39.717 40.800 0.035 0.000 1.050 52 D HN 0.777 nan 8.370 nan 0.000 0.426 53 E N 0.042 120.098 120.200 -0.240 0.000 2.238 53 E HA 0.455 4.806 4.350 0.002 0.000 0.267 53 E C -0.481 176.102 176.600 -0.028 0.000 0.887 53 E CA -1.034 55.315 56.400 -0.086 0.000 0.769 53 E CB 1.012 30.662 29.700 -0.084 0.000 1.187 53 E HN 0.233 nan 8.360 nan 0.000 0.416 54 N N 0.810 119.587 118.700 0.129 0.000 2.455 54 N HA 0.289 5.030 4.740 0.002 0.000 0.280 54 N C -1.217 174.348 175.510 0.091 0.000 1.055 54 N CA -0.311 52.856 53.050 0.194 0.000 0.961 54 N CB 1.397 39.981 38.487 0.162 0.000 1.121 54 N HN 0.065 nan 8.380 nan 0.000 0.476 55 V N 2.981 122.948 119.914 0.088 0.000 2.495 55 V HA 0.461 4.582 4.120 0.002 0.000 0.298 55 V C -0.279 175.858 176.094 0.071 0.000 1.031 55 V CA -0.528 61.805 62.300 0.056 0.000 0.871 55 V CB 1.344 33.188 31.823 0.035 0.000 0.988 55 V HN 0.650 nan 8.190 nan 0.000 0.432 56 M N 5.779 125.417 119.600 0.063 0.000 2.106 56 M HA 0.473 4.954 4.480 0.002 0.000 0.288 56 M C -1.319 175.033 176.300 0.087 0.000 0.941 56 M CA -0.498 54.848 55.300 0.076 0.000 0.934 56 M CB 1.955 34.592 32.600 0.062 0.000 1.551 56 M HN 0.509 nan 8.290 nan 0.000 0.437 57 L N 5.582 126.884 121.223 0.132 0.000 2.272 57 L HA 0.645 4.986 4.340 0.002 0.000 0.289 57 L C -1.519 175.485 176.870 0.224 0.000 1.032 57 L CA -0.160 54.783 54.840 0.170 0.000 0.810 57 L CB 0.747 42.918 42.059 0.186 0.000 1.205 57 L HN 0.628 nan 8.230 nan 0.000 0.422 58 L N 5.405 126.754 121.223 0.210 0.000 2.296 58 L HA 0.684 5.025 4.340 0.002 0.000 0.286 58 L C 0.101 177.155 176.870 0.308 0.000 1.023 58 L CA -0.496 54.484 54.840 0.234 0.000 0.812 58 L CB 1.546 43.801 42.059 0.326 0.000 1.223 58 L HN 0.768 nan 8.230 nan 0.000 0.421 59 T N -1.354 113.365 114.554 0.275 0.000 2.865 59 T HA 0.508 4.859 4.350 0.002 0.000 0.294 59 T C 0.108 174.909 174.700 0.168 0.000 1.119 59 T CA -0.656 61.621 62.100 0.295 0.000 1.007 59 T CB 1.822 70.951 68.868 0.435 0.000 1.225 59 T HN 0.584 nan 8.240 nan 0.000 0.515 60 S N 0.611 116.377 115.700 0.110 0.000 2.617 60 S HA 0.296 4.767 4.470 0.002 0.000 0.255 60 S C 0.064 174.655 174.600 -0.015 0.000 1.318 60 S CA -0.480 57.715 58.200 -0.009 0.000 0.978 60 S CB -0.066 63.111 63.200 -0.038 0.000 0.961 60 S HN 0.857 nan 8.310 nan 0.000 0.582 61 D N 0.272 120.616 120.400 -0.092 0.000 2.357 61 D HA 0.469 5.110 4.640 0.002 0.000 0.242 61 D C 0.336 176.431 176.300 -0.342 0.000 1.153 61 D CA 0.129 54.042 54.000 -0.144 0.000 0.918 61 D CB 0.981 41.712 40.800 -0.115 0.000 1.181 61 D HN 0.849 nan 8.370 nan 0.000 0.435 62 A N 2.424 124.962 122.820 -0.470 0.000 2.483 62 A HA 0.255 4.576 4.320 0.002 0.000 0.238 62 A C -1.360 176.001 177.584 -0.371 0.000 1.070 62 A CA -0.614 50.963 52.037 -0.766 0.000 0.770 62 A CB 0.016 18.761 19.000 -0.425 0.000 1.008 62 A HN 0.610 nan 8.150 nan 0.000 0.497 63 P HA 0.037 nan 4.420 nan 0.000 0.255 63 P C 0.821 177.927 177.300 -0.323 0.000 1.248 63 P CA 0.399 63.292 63.100 -0.345 0.000 0.807 63 P CB 0.385 32.030 31.700 -0.091 0.000 1.150 64 E N 0.447 120.483 120.200 -0.273 0.000 2.038 64 E HA -0.209 4.142 4.350 0.002 0.000 0.195 64 E C -0.144 176.466 176.600 0.016 0.000 1.000 64 E CA 0.767 57.105 56.400 -0.103 0.000 0.803 64 E CB -0.442 29.212 29.700 -0.076 0.000 0.750 64 E HN 0.058 nan 8.360 nan 0.000 0.448 65 Y N -0.131 120.196 120.300 0.046 0.000 3.305 65 Y HA -0.248 4.303 4.550 0.002 0.000 0.212 65 Y C 0.011 175.954 175.900 0.070 0.000 1.248 65 Y CA 1.039 59.181 58.100 0.070 0.000 1.359 65 Y CB -2.022 36.463 38.460 0.042 0.000 1.407 65 Y HN 0.032 nan 8.280 nan 0.000 0.572 66 K N 1.904 122.405 120.400 0.169 0.000 2.349 66 K HA 0.230 4.551 4.320 0.002 0.000 0.288 66 K C -2.398 174.315 176.600 0.188 0.000 1.058 66 K CA -1.585 54.789 56.287 0.145 0.000 0.953 66 K CB 0.652 33.209 32.500 0.095 0.000 0.997 66 K HN -0.080 nan 8.250 nan 0.000 0.477 67 P HA -0.085 nan 4.420 nan 0.000 0.265 67 P C -0.925 176.537 177.300 0.269 0.000 1.193 67 P CA 0.034 63.252 63.100 0.196 0.000 0.765 67 P CB 0.385 32.160 31.700 0.125 0.000 0.823 68 W N 4.542 125.877 121.300 0.058 0.000 4.011 68 W HA 0.560 5.220 4.660 0.001 0.000 0.213 68 W C -0.553 175.986 176.519 0.033 0.000 1.060 68 W CA 1.034 58.403 57.345 0.040 0.000 1.775 68 W CB 0.281 29.763 29.460 0.038 0.000 0.793 68 W HN 0.408 nan 8.180 nan 0.000 0.863 69 A N 1.116 123.944 122.820 0.013 0.000 2.610 69 A HA 0.618 4.939 4.320 0.002 0.000 0.291 69 A C -2.399 175.173 177.584 -0.020 0.000 1.086 69 A CA -0.546 51.391 52.037 -0.168 0.000 0.677 69 A CB 1.224 19.967 19.000 -0.429 0.000 1.278 69 A HN 0.124 nan 8.150 nan 0.000 0.414 70 L N 1.601 122.794 121.223 -0.050 0.000 2.409 70 L HA 0.713 5.054 4.340 0.002 0.000 0.272 70 L C -1.529 175.328 176.870 -0.022 0.000 0.980 70 L CA -0.479 54.357 54.840 -0.007 0.000 0.826 70 L CB 1.562 43.617 42.059 -0.007 0.000 1.268 70 L HN 0.565 nan 8.230 nan 0.000 0.407 71 V N 5.781 125.697 119.914 0.002 0.000 2.495 71 V HA 0.552 4.673 4.120 0.002 0.000 0.298 71 V C -0.149 175.951 176.094 0.010 0.000 1.031 71 V CA -0.662 61.638 62.300 -0.001 0.000 0.871 71 V CB 2.262 34.091 31.823 0.010 0.000 0.988 71 V HN 0.452 nan 8.190 nan 0.000 0.432 72 I N 4.180 124.752 120.570 0.003 0.000 2.418 72 I HA 0.465 4.636 4.170 0.002 0.000 0.287 72 I C -0.237 175.886 176.117 0.010 0.000 1.008 72 I CA -0.386 60.918 61.300 0.006 0.000 1.104 72 I CB 1.695 39.691 38.000 -0.006 0.000 1.264 72 I HN 0.720 nan 8.210 nan 0.000 0.438 73 Q N 4.853 124.668 119.800 0.024 0.000 2.333 73 Q HA 0.301 4.642 4.340 0.002 0.000 0.265 73 Q C -0.668 175.351 176.000 0.032 0.000 0.989 73 Q CA -0.697 55.123 55.803 0.029 0.000 0.842 73 Q CB 1.933 30.695 28.738 0.040 0.000 1.262 73 Q HN 0.701 nan 8.270 nan 0.000 0.451 74 D N 1.017 121.430 120.400 0.022 0.000 2.478 74 D HA 0.100 4.741 4.640 0.002 0.000 0.274 74 D C 0.499 176.819 176.300 0.033 0.000 1.234 74 D CA -0.359 53.653 54.000 0.019 0.000 1.069 74 D CB 0.311 41.115 40.800 0.006 0.000 1.113 74 D HN 0.396 nan 8.370 nan 0.000 0.571 75 S N -0.961 114.756 115.700 0.028 0.000 2.400 75 S HA -0.185 4.286 4.470 0.002 0.000 0.232 75 S C 1.167 175.785 174.600 0.029 0.000 1.025 75 S CA 1.351 59.572 58.200 0.036 0.000 0.993 75 S CB -0.773 62.443 63.200 0.026 0.000 0.808 75 S HN 0.535 nan 8.310 nan 0.000 0.478 76 N N 0.577 119.289 118.700 0.020 0.000 2.383 76 N HA 0.282 5.023 4.740 0.002 0.000 0.192 76 N C 0.995 176.515 175.510 0.017 0.000 1.141 76 N CA 0.342 53.402 53.050 0.016 0.000 0.851 76 N CB 0.206 38.700 38.487 0.010 0.000 0.976 76 N HN 0.437 nan 8.380 nan 0.000 0.465 77 G N 0.897 109.710 108.800 0.022 0.000 2.179 77 G HA2 -0.312 3.650 3.960 0.002 0.000 0.257 77 G HA3 -0.312 3.650 3.960 0.002 0.000 0.257 77 G C -0.419 174.491 174.900 0.016 0.000 1.010 77 G CA 0.073 45.186 45.100 0.021 0.000 0.736 77 G HN 0.428 nan 8.290 nan 0.000 0.513 78 E N 0.176 120.384 120.200 0.013 0.000 2.175 78 E HA 0.378 4.729 4.350 0.002 0.000 0.278 78 E C 0.292 176.896 176.600 0.007 0.000 0.969 78 E CA -0.646 55.759 56.400 0.008 0.000 0.796 78 E CB 0.939 30.641 29.700 0.005 0.000 1.104 78 E HN 0.505 nan 8.360 nan 0.000 0.395 79 N N 2.292 120.995 118.700 0.004 0.000 2.463 79 N HA 0.272 5.013 4.740 0.002 0.000 0.270 79 N C -0.531 174.975 175.510 -0.007 0.000 1.205 79 N CA -0.409 52.642 53.050 0.001 0.000 0.974 79 N CB 0.966 39.453 38.487 0.001 0.000 1.197 79 N HN 0.206 nan 8.380 nan 0.000 0.504 80 K N 1.871 122.264 120.400 -0.012 0.000 2.581 80 K HA 0.381 4.703 4.320 0.002 0.000 0.249 80 K C -1.742 174.840 176.600 -0.029 0.000 0.966 80 K CA -0.352 55.923 56.287 -0.020 0.000 0.811 80 K CB 1.022 33.511 32.500 -0.018 0.000 1.223 80 K HN 0.461 nan 8.250 nan 0.000 0.438 81 I N 3.286 123.830 120.570 -0.043 0.000 2.412 81 I HA 0.369 4.540 4.170 0.002 0.000 0.296 81 I C -0.487 175.582 176.117 -0.079 0.000 0.987 81 I CA -0.816 60.445 61.300 -0.066 0.000 1.180 81 I CB 1.872 39.820 38.000 -0.086 0.000 1.340 81 I HN 0.443 nan 8.210 nan 0.000 0.455 82 K N 6.837 127.182 120.400 -0.092 0.000 2.579 82 K HA 0.434 4.755 4.320 0.002 0.000 0.250 82 K C -1.073 175.444 176.600 -0.137 0.000 0.952 82 K CA -0.745 55.486 56.287 -0.093 0.000 0.857 82 K CB 1.042 33.506 32.500 -0.061 0.000 1.123 82 K HN 0.440 nan 8.250 nan 0.000 0.433 83 M N 5.134 124.634 119.600 -0.166 0.000 2.217 83 M HA 0.214 4.695 4.480 0.002 0.000 0.352 83 M C -0.061 176.155 176.300 -0.141 0.000 1.376 83 M CA -0.009 55.152 55.300 -0.232 0.000 1.107 83 M CB -0.068 32.395 32.600 -0.228 0.000 1.723 83 M HN 0.564 nan 8.290 nan 0.000 0.461 84 L N 0.000 121.146 121.223 -0.128 0.000 2.949 84 L HA 0.000 4.341 4.340 0.002 0.000 0.249 84 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 84 L CB 0.000 42.065 42.059 0.009 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502