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 1huu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNKTELINAV AETSGLSKKD ATKAVDAVFD SITEALRKGD KVQLIGFGNF DATA SEQUENCE EVRERAXXXX XXXXXXXXXX XXASKVPAFK PGKALKDAVK 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N 3.314 122.005 118.700 -0.015 0.000 2.671 2 N HA 0.451 5.336 4.740 0.241 0.000 0.303 2 N C 0.106 175.598 175.510 -0.029 0.000 1.277 2 N CA -0.728 52.305 53.050 -0.027 0.000 0.933 2 N CB 0.615 39.087 38.487 -0.024 0.000 1.190 2 N HN 0.726 nan 8.380 nan 0.000 0.600 3 K N -0.950 119.425 120.400 -0.041 0.000 2.057 3 K HA -0.100 4.365 4.320 0.241 0.000 0.207 3 K C 1.137 177.732 176.600 -0.008 0.000 1.049 3 K CA 1.718 57.984 56.287 -0.034 0.000 0.931 3 K CB -0.466 32.005 32.500 -0.049 0.000 0.714 3 K HN 0.655 nan 8.250 nan 0.000 0.440 4 T N 1.168 115.716 114.554 -0.009 0.000 2.684 4 T HA -0.143 4.351 4.350 0.241 0.000 0.267 4 T C 1.480 176.181 174.700 0.001 0.000 1.036 4 T CA 1.662 63.760 62.100 -0.003 0.000 1.148 4 T CB -0.187 68.678 68.868 -0.005 0.000 0.863 4 T HN 0.413 nan 8.240 nan 0.000 0.436 5 E N 0.465 120.665 120.200 -0.000 0.000 2.106 5 E HA -0.051 4.444 4.350 0.241 0.000 0.192 5 E C 2.102 178.707 176.600 0.008 0.000 0.984 5 E CA 0.549 56.951 56.400 0.003 0.000 0.806 5 E CB -0.207 29.494 29.700 0.002 0.000 0.750 5 E HN 0.211 nan 8.360 nan 0.000 0.458 6 L N 1.095 122.324 121.223 0.011 0.000 2.056 6 L HA -0.129 4.356 4.340 0.241 0.000 0.207 6 L C 1.976 178.861 176.870 0.025 0.000 1.078 6 L CA 1.495 56.349 54.840 0.023 0.000 0.749 6 L CB -0.257 41.823 42.059 0.036 0.000 0.901 6 L HN 0.110 nan 8.230 nan 0.000 0.433 7 I N -0.137 120.447 120.570 0.023 0.000 2.163 7 I HA -0.370 3.945 4.170 0.241 0.000 0.243 7 I C 2.098 178.221 176.117 0.011 0.000 1.085 7 I CA 1.958 63.270 61.300 0.020 0.000 1.347 7 I CB -0.555 37.455 38.000 0.017 0.000 1.044 7 I HN 0.434 nan 8.210 nan 0.000 0.408 8 N N 0.751 119.456 118.700 0.009 0.000 2.104 8 N HA -0.181 4.704 4.740 0.241 0.000 0.190 8 N C 1.975 177.488 175.510 0.006 0.000 1.024 8 N CA 1.234 54.287 53.050 0.006 0.000 0.853 8 N CB -0.225 38.264 38.487 0.005 0.000 1.008 8 N HN 0.353 nan 8.380 nan 0.000 0.424 9 A N 0.768 123.594 122.820 0.008 0.000 1.902 9 A HA -0.098 4.366 4.320 0.241 0.000 0.217 9 A C 2.395 179.982 177.584 0.006 0.000 1.181 9 A CA 1.192 53.234 52.037 0.008 0.000 0.623 9 A CB -0.731 18.276 19.000 0.012 0.000 0.818 9 A HN 0.110 nan 8.150 nan 0.000 0.443 10 V N -0.220 119.697 119.914 0.006 0.000 2.358 10 V HA -0.217 4.048 4.120 0.241 0.000 0.246 10 V C 3.045 179.138 176.094 -0.003 0.000 1.047 10 V CA 1.858 64.157 62.300 -0.001 0.000 1.035 10 V CB -1.247 30.575 31.823 -0.002 0.000 0.658 10 V HN 0.613 nan 8.190 nan 0.000 0.452 11 A N -0.281 122.539 122.820 -0.000 0.000 1.902 11 A HA -0.246 4.219 4.320 0.241 0.000 0.217 11 A C 2.183 179.767 177.584 -0.001 0.000 1.181 11 A CA 1.924 53.960 52.037 -0.001 0.000 0.623 11 A CB -0.475 18.525 19.000 -0.000 0.000 0.818 11 A HN 0.621 nan 8.150 nan 0.000 0.443 12 E N -0.706 119.495 120.200 0.001 0.000 2.077 12 E HA -0.154 4.340 4.350 0.241 0.000 0.193 12 E C 2.225 178.825 176.600 0.001 0.000 0.989 12 E CA 1.789 58.190 56.400 0.001 0.000 0.800 12 E CB -0.302 29.399 29.700 0.003 0.000 0.746 12 E HN 0.852 nan 8.360 nan 0.000 0.452 13 T N -1.353 113.201 114.554 0.001 0.000 3.014 13 T HA -0.035 4.459 4.350 0.241 0.000 0.263 13 T C 2.047 176.745 174.700 -0.003 0.000 1.078 13 T CA 0.993 63.093 62.100 0.000 0.000 1.135 13 T CB 0.002 68.871 68.868 0.001 0.000 0.895 13 T HN 0.114 nan 8.240 nan 0.000 0.480 14 S N 0.365 116.062 115.700 -0.005 0.000 2.503 14 S HA 0.465 5.079 4.470 0.241 0.000 0.215 14 S C 2.007 176.603 174.600 -0.006 0.000 1.003 14 S CA 0.410 58.606 58.200 -0.007 0.000 0.910 14 S CB -0.383 62.811 63.200 -0.012 0.000 0.790 14 S HN 1.134 nan 8.310 nan 0.000 0.514 15 G N 0.681 109.479 108.800 -0.004 0.000 2.176 15 G HA2 -0.194 3.911 3.960 0.241 0.000 0.253 15 G HA3 -0.194 3.911 3.960 0.241 0.000 0.253 15 G C -0.146 174.751 174.900 -0.005 0.000 0.979 15 G CA 0.211 45.308 45.100 -0.004 0.000 0.641 15 G HN 0.433 nan 8.290 nan 0.000 0.530 16 L N 1.858 123.078 121.223 -0.006 0.000 2.453 16 L HA 0.625 5.109 4.340 0.241 0.000 0.261 16 L C 1.561 178.428 176.870 -0.005 0.000 1.179 16 L CA 0.077 54.913 54.840 -0.006 0.000 0.813 16 L CB 1.121 43.175 42.059 -0.009 0.000 1.110 16 L HN 0.540 nan 8.230 nan 0.000 0.466 17 S N 1.153 116.850 115.700 -0.004 0.000 2.614 17 S HA 0.183 4.797 4.470 0.241 0.000 0.265 17 S C 1.061 175.659 174.600 -0.003 0.000 1.303 17 S CA -0.386 57.812 58.200 -0.003 0.000 1.000 17 S CB 0.610 63.808 63.200 -0.003 0.000 0.935 17 S HN 0.623 nan 8.310 nan 0.000 0.551 18 K N 1.121 121.520 120.400 -0.001 0.000 2.063 18 K HA -0.149 4.316 4.320 0.241 0.000 0.208 18 K C 1.861 178.461 176.600 -0.000 0.000 1.048 18 K CA 1.432 57.719 56.287 -0.000 0.000 0.928 18 K CB -0.244 32.256 32.500 0.000 0.000 0.713 18 K HN 0.632 nan 8.250 nan 0.000 0.442 19 K N 0.288 120.687 120.400 -0.001 0.000 2.057 19 K HA -0.127 4.338 4.320 0.241 0.000 0.207 19 K C 1.770 178.368 176.600 -0.003 0.000 1.049 19 K CA 1.600 57.886 56.287 -0.002 0.000 0.931 19 K CB -0.068 32.431 32.500 -0.002 0.000 0.714 19 K HN 0.225 nan 8.250 nan 0.000 0.440 20 D N 0.545 120.943 120.400 -0.005 0.000 2.178 20 D HA -0.083 4.701 4.640 0.241 0.000 0.202 20 D C 1.741 178.036 176.300 -0.009 0.000 0.974 20 D CA 0.947 54.943 54.000 -0.007 0.000 0.841 20 D CB -0.017 40.778 40.800 -0.008 0.000 0.953 20 D HN 0.188 nan 8.370 nan 0.000 0.478 21 A N 0.211 123.027 122.820 -0.006 0.000 1.929 21 A HA -0.106 4.358 4.320 0.241 0.000 0.216 21 A C 2.313 179.897 177.584 0.001 0.000 1.176 21 A CA 1.647 53.681 52.037 -0.005 0.000 0.628 21 A CB -0.665 18.334 19.000 -0.001 0.000 0.816 21 A HN 0.178 nan 8.150 nan 0.000 0.444 22 T N 0.383 114.940 114.554 0.004 0.000 2.708 22 T HA -0.131 4.364 4.350 0.241 0.000 0.266 22 T C 1.898 176.602 174.700 0.008 0.000 1.037 22 T CA 1.617 63.723 62.100 0.010 0.000 1.146 22 T CB -0.201 68.671 68.868 0.008 0.000 0.865 22 T HN 0.529 nan 8.240 nan 0.000 0.435 23 K N 1.397 121.796 120.400 -0.001 0.000 2.032 23 K HA -0.027 4.438 4.320 0.241 0.000 0.209 23 K C 2.734 179.324 176.600 -0.016 0.000 1.048 23 K CA 1.354 57.637 56.287 -0.007 0.000 0.927 23 K CB -0.395 32.098 32.500 -0.010 0.000 0.712 23 K HN 0.307 nan 8.250 nan 0.000 0.441 24 A N 1.206 124.012 122.820 -0.023 0.000 1.902 24 A HA -0.119 4.346 4.320 0.241 0.000 0.217 24 A C 2.437 179.985 177.584 -0.060 0.000 1.181 24 A CA 1.429 53.440 52.037 -0.044 0.000 0.623 24 A CB -0.630 18.345 19.000 -0.042 0.000 0.818 24 A HN 0.081 nan 8.150 nan 0.000 0.443 25 V N 0.420 120.322 119.914 -0.021 0.000 2.307 25 V HA -0.209 4.056 4.120 0.241 0.000 0.245 25 V C 2.183 178.308 176.094 0.052 0.000 1.045 25 V CA 2.256 64.564 62.300 0.014 0.000 1.024 25 V CB -0.756 31.125 31.823 0.096 0.000 0.651 25 V HN 0.482 nan 8.190 nan 0.000 0.449 26 D N 0.405 120.840 120.400 0.058 0.000 2.149 26 D HA -0.132 4.652 4.640 0.241 0.000 0.198 26 D C 2.199 178.508 176.300 0.014 0.000 0.990 26 D CA 1.628 55.669 54.000 0.069 0.000 0.839 26 D CB -0.293 40.529 40.800 0.037 0.000 0.948 26 D HN 0.434 nan 8.370 nan 0.000 0.460 27 A N 0.458 123.256 122.820 -0.037 0.000 1.902 27 A HA -0.128 4.336 4.320 0.241 0.000 0.217 27 A C 2.538 180.043 177.584 -0.133 0.000 1.181 27 A CA 1.117 53.114 52.037 -0.067 0.000 0.623 27 A CB -0.711 18.251 19.000 -0.064 0.000 0.818 27 A HN 0.139 nan 8.150 nan 0.000 0.443 28 V N -1.079 118.693 119.914 -0.236 0.000 2.255 28 V HA -0.259 4.006 4.120 0.241 0.000 0.247 28 V C 2.330 178.116 176.094 -0.514 0.000 1.051 28 V CA 2.293 64.332 62.300 -0.436 0.000 1.018 28 V CB -0.967 30.446 31.823 -0.683 0.000 0.641 28 V HN 0.581 nan 8.190 nan 0.000 0.445 29 F N 0.201 120.090 119.950 -0.103 0.000 2.259 29 F HA -0.062 4.378 4.527 -0.145 0.000 0.298 29 F C 2.228 177.961 175.800 -0.111 0.000 1.088 29 F CA 1.148 59.072 58.000 -0.128 0.000 1.358 29 F CB -0.704 38.230 39.000 -0.111 0.000 1.040 29 F HN 0.193 nan 8.300 nan 0.000 0.505 30 D N -0.354 120.066 120.400 0.034 0.000 2.144 30 D HA -0.112 4.673 4.640 0.241 0.000 0.200 30 D C 2.361 178.642 176.300 -0.031 0.000 0.978 30 D CA 1.335 55.339 54.000 0.006 0.000 0.833 30 D CB -0.388 40.413 40.800 0.001 0.000 0.961 30 D HN 0.099 nan 8.370 nan 0.000 0.470 31 S N 0.167 115.827 115.700 -0.066 0.000 2.383 31 S HA -0.042 4.573 4.470 0.241 0.000 0.227 31 S C 2.171 176.725 174.600 -0.077 0.000 1.026 31 S CA 0.419 58.577 58.200 -0.070 0.000 0.981 31 S CB -0.030 63.119 63.200 -0.086 0.000 0.818 31 S HN 0.259 nan 8.310 nan 0.000 0.472 32 I N 1.334 121.832 120.570 -0.120 0.000 2.252 32 I HA -0.164 4.150 4.170 0.241 0.000 0.245 32 I C 2.486 178.541 176.117 -0.103 0.000 1.102 32 I CA 1.087 62.296 61.300 -0.150 0.000 1.385 32 I CB -0.751 37.065 38.000 -0.307 0.000 1.064 32 I HN 0.251 nan 8.210 nan 0.000 0.414 33 T N -0.123 114.388 114.554 -0.072 0.000 2.720 33 T HA -0.239 4.256 4.350 0.241 0.000 0.268 33 T C 1.794 176.483 174.700 -0.019 0.000 1.037 33 T CA 1.711 63.790 62.100 -0.036 0.000 1.144 33 T CB -0.214 68.647 68.868 -0.013 0.000 0.864 33 T HN 0.276 nan 8.240 nan 0.000 0.444 34 E N 1.287 121.476 120.200 -0.020 0.000 2.077 34 E HA -0.012 4.482 4.350 0.241 0.000 0.193 34 E C 2.229 178.826 176.600 -0.005 0.000 0.989 34 E CA 1.270 57.664 56.400 -0.011 0.000 0.800 34 E CB -0.540 29.152 29.700 -0.014 0.000 0.746 34 E HN 0.430 nan 8.360 nan 0.000 0.452 35 A N 0.433 123.247 122.820 -0.010 0.000 1.902 35 A HA -0.145 4.319 4.320 0.241 0.000 0.217 35 A C 2.294 179.889 177.584 0.018 0.000 1.181 35 A CA 1.495 53.534 52.037 0.004 0.000 0.623 35 A CB -0.752 18.250 19.000 0.004 0.000 0.818 35 A HN 0.340 nan 8.150 nan 0.000 0.443 36 L N -1.113 120.121 121.223 0.019 0.000 2.093 36 L HA -0.150 4.335 4.340 0.241 0.000 0.208 36 L C 2.757 179.645 176.870 0.030 0.000 1.085 36 L CA 1.536 56.399 54.840 0.038 0.000 0.755 36 L CB -0.501 41.586 42.059 0.046 0.000 0.904 36 L HN 0.490 nan 8.230 nan 0.000 0.435 37 R N 1.193 121.704 120.500 0.018 0.000 2.105 37 R HA -0.186 4.298 4.340 0.241 0.000 0.239 37 R C 1.783 178.092 176.300 0.016 0.000 1.135 37 R CA 1.521 57.630 56.100 0.016 0.000 0.967 37 R CB -0.004 30.301 30.300 0.009 0.000 0.861 37 R HN 0.305 nan 8.270 nan 0.000 0.442 38 K N -0.917 119.492 120.400 0.015 0.000 2.444 38 K HA 0.098 4.563 4.320 0.241 0.000 0.193 38 K C 0.632 177.244 176.600 0.019 0.000 1.024 38 K CA 0.533 56.829 56.287 0.015 0.000 1.077 38 K CB 0.625 33.132 32.500 0.012 0.000 0.833 38 K HN 0.507 nan 8.250 nan 0.000 0.517 39 G N 2.430 111.246 108.800 0.026 0.000 2.136 39 G HA2 -0.249 3.856 3.960 0.241 0.000 0.242 39 G HA3 -0.249 3.856 3.960 0.241 0.000 0.242 39 G C -0.238 174.682 174.900 0.034 0.000 0.989 39 G CA 0.291 45.409 45.100 0.030 0.000 0.682 39 G HN 0.403 nan 8.290 nan 0.000 0.522 40 D N 0.109 120.531 120.400 0.036 0.000 2.387 40 D HA 0.597 5.381 4.640 0.241 0.000 0.251 40 D C 0.463 176.799 176.300 0.060 0.000 1.141 40 D CA -0.195 53.829 54.000 0.040 0.000 0.987 40 D CB 0.518 41.338 40.800 0.033 0.000 1.116 40 D HN 0.206 nan 8.370 nan 0.000 0.491 41 K N 0.415 120.854 120.400 0.065 0.000 2.270 41 K HA 0.476 4.941 4.320 0.241 0.000 0.255 41 K C -1.194 175.471 176.600 0.108 0.000 0.936 41 K CA -0.984 55.358 56.287 0.093 0.000 0.809 41 K CB 2.263 34.806 32.500 0.071 0.000 1.131 41 K HN 0.153 nan 8.250 nan 0.000 0.427 42 V N 3.747 123.764 119.914 0.172 0.000 2.347 42 V HA 0.204 4.469 4.120 0.241 0.000 0.280 42 V C -0.552 175.683 176.094 0.234 0.000 1.021 42 V CA -0.733 61.685 62.300 0.195 0.000 0.847 42 V CB 1.134 33.096 31.823 0.231 0.000 0.990 42 V HN 0.702 nan 8.190 nan 0.000 0.444 43 Q N 5.555 125.451 119.800 0.159 0.000 2.368 43 Q HA 0.578 5.062 4.340 0.241 0.000 0.263 43 Q C -1.128 174.958 176.000 0.144 0.000 1.009 43 Q CA -0.338 55.544 55.803 0.132 0.000 0.818 43 Q CB 2.219 31.001 28.738 0.074 0.000 1.239 43 Q HN 0.656 nan 8.270 nan 0.000 0.464 44 L N 4.006 125.349 121.223 0.200 0.000 2.283 44 L HA 0.365 4.850 4.340 0.241 0.000 0.281 44 L C -0.151 176.827 176.870 0.180 0.000 1.033 44 L CA -0.979 53.986 54.840 0.209 0.000 0.848 44 L CB 0.607 42.861 42.059 0.326 0.000 1.226 44 L HN 0.546 nan 8.230 nan 0.000 0.429 45 I N 3.448 124.087 120.570 0.115 0.000 2.826 45 I HA 0.117 4.431 4.170 0.241 0.000 0.295 45 I C 1.342 177.529 176.117 0.118 0.000 1.213 45 I CA 1.431 62.784 61.300 0.088 0.000 1.436 45 I CB 0.594 38.629 38.000 0.058 0.000 1.348 45 I HN 0.830 nan 8.210 nan 0.000 0.570 46 G N 4.816 113.678 108.800 0.103 0.000 2.179 46 G HA2 -0.363 3.742 3.960 0.241 0.000 0.260 46 G HA3 -0.363 3.742 3.960 0.241 0.000 0.260 46 G C 0.466 175.498 174.900 0.220 0.000 0.977 46 G CA 0.655 45.830 45.100 0.125 0.000 0.641 46 G HN 0.670 nan 8.290 nan 0.000 0.533 47 F N 0.431 120.425 119.950 0.073 0.000 2.268 47 F HA 0.537 5.309 4.527 0.408 0.000 0.262 47 F C 1.294 177.179 175.800 0.141 0.000 0.910 47 F CA 2.093 60.171 58.000 0.130 0.000 1.142 47 F CB 0.789 39.892 39.000 0.172 0.000 1.229 47 F HN 0.887 nan 8.300 nan 0.000 0.781 48 G N 0.280 109.142 108.800 0.104 0.000 2.327 48 G HA2 0.204 4.309 3.960 0.241 0.000 0.291 48 G HA3 0.204 4.309 3.960 0.241 0.000 0.291 48 G C -2.065 172.797 174.900 -0.063 0.000 1.290 48 G CA -0.963 43.999 45.100 -0.229 0.000 0.857 48 G HN 0.281 nan 8.290 nan 0.000 0.520 49 N N -0.846 117.649 118.700 -0.342 0.000 2.238 49 N HA 0.693 5.577 4.740 0.241 0.000 0.302 49 N C -1.605 173.838 175.510 -0.111 0.000 1.072 49 N CA -0.606 52.393 53.050 -0.085 0.000 0.792 49 N CB 2.264 40.705 38.487 -0.077 0.000 1.425 49 N HN 0.270 nan 8.380 nan 0.000 0.478 50 F N 1.117 121.191 119.950 0.206 0.000 2.480 50 F HA 0.413 5.031 4.527 0.152 0.000 0.329 50 F C 0.432 176.303 175.800 0.117 0.000 1.091 50 F CA -0.535 57.601 58.000 0.227 0.000 0.972 50 F CB 1.542 40.689 39.000 0.246 0.000 1.150 50 F HN 0.476 nan 8.300 nan 0.000 0.467 51 E N 0.142 120.503 120.200 0.267 0.000 2.445 51 E HA 0.676 5.171 4.350 0.241 0.000 0.279 51 E C -2.113 174.568 176.600 0.135 0.000 1.018 51 E CA -1.119 55.376 56.400 0.158 0.000 0.816 51 E CB 2.168 31.921 29.700 0.088 0.000 1.356 51 E HN 0.244 nan 8.360 nan 0.000 0.462 52 V N 1.394 121.365 119.914 0.094 0.000 2.370 52 V HA 0.434 4.698 4.120 0.241 0.000 0.279 52 V C -0.127 176.000 176.094 0.054 0.000 1.029 52 V CA -0.578 61.767 62.300 0.076 0.000 0.870 52 V CB 1.005 32.865 31.823 0.061 0.000 0.984 52 V HN 0.530 nan 8.190 nan 0.000 0.451 53 R N 2.925 123.455 120.500 0.050 0.000 2.532 53 R HA 0.458 4.942 4.340 0.241 0.000 0.295 53 R C -0.430 175.887 176.300 0.030 0.000 0.968 53 R CA -0.726 55.395 56.100 0.035 0.000 0.916 53 R CB 1.836 32.155 30.300 0.031 0.000 1.124 53 R HN 0.597 nan 8.270 nan 0.000 0.463 54 E N 3.340 123.554 120.200 0.023 0.000 2.089 54 E HA 0.113 4.607 4.350 0.241 0.000 0.284 54 E C -0.469 176.141 176.600 0.016 0.000 1.023 54 E CA -0.369 56.043 56.400 0.019 0.000 0.819 54 E CB 0.870 30.579 29.700 0.016 0.000 1.076 54 E HN 0.226 nan 8.360 nan 0.000 0.396 55 R N 1.562 122.072 120.500 0.017 0.000 2.340 55 R HA 0.288 4.773 4.340 0.241 0.000 0.300 55 R C 0.448 176.755 176.300 0.011 0.000 1.069 55 R CA -0.255 55.853 56.100 0.014 0.000 0.984 55 R CB 1.107 31.416 30.300 0.014 0.000 1.003 55 R HN 0.502 nan 8.270 nan 0.000 0.459 74 S N 0.019 115.726 115.700 0.012 0.000 2.751 74 S HA 0.803 5.418 4.470 0.241 0.000 0.310 74 S C -0.725 173.886 174.600 0.018 0.000 1.128 74 S CA -0.754 57.455 58.200 0.014 0.000 0.931 74 S CB 1.599 64.808 63.200 0.014 0.000 1.177 74 S HN 0.395 nan 8.310 nan 0.000 0.530 75 K N 0.500 120.912 120.400 0.021 0.000 2.259 75 K HA 0.729 5.194 4.320 0.241 0.000 0.252 75 K C -1.192 175.427 176.600 0.032 0.000 0.936 75 K CA -0.903 55.400 56.287 0.026 0.000 0.810 75 K CB 2.010 34.527 32.500 0.027 0.000 1.143 75 K HN 0.665 nan 8.250 nan 0.000 0.427 76 V N -0.621 119.316 119.914 0.039 0.000 2.841 76 V HA 0.546 4.811 4.120 0.241 0.000 0.310 76 V C -2.927 173.209 176.094 0.069 0.000 1.090 76 V CA -2.823 59.506 62.300 0.049 0.000 0.930 76 V CB 1.678 33.528 31.823 0.044 0.000 1.014 76 V HN 0.551 nan 8.190 nan 0.000 0.425 77 P HA 0.696 nan 4.420 nan 0.000 0.279 77 P C -0.607 176.787 177.300 0.156 0.000 1.239 77 P CA 0.058 63.237 63.100 0.132 0.000 0.789 77 P CB 1.428 33.210 31.700 0.137 0.000 0.933 78 A N 2.688 125.622 122.820 0.191 0.000 2.515 78 A HA 0.782 5.247 4.320 0.241 0.000 0.296 78 A C -1.829 175.884 177.584 0.214 0.000 1.094 78 A CA -0.522 51.614 52.037 0.165 0.000 0.718 78 A CB 1.158 20.209 19.000 0.084 0.000 1.307 78 A HN 0.451 nan 8.150 nan 0.000 0.408 79 F N 0.991 120.903 119.950 -0.064 0.000 2.529 79 F HA 0.654 5.366 4.527 0.309 0.000 0.320 79 F C -0.293 175.366 175.800 -0.234 0.000 1.118 79 F CA -0.525 57.305 58.000 -0.284 0.000 0.915 79 F CB 1.841 40.593 39.000 -0.414 0.000 1.161 79 F HN 0.495 nan 8.300 nan 0.000 0.445 80 K N 8.419 128.169 120.400 -1.084 0.000 2.425 80 K HA 0.435 4.900 4.320 0.241 0.000 0.259 80 K C -2.830 173.025 176.600 -1.241 0.000 0.978 80 K CA -2.294 53.485 56.287 -0.846 0.000 0.883 80 K CB 1.458 33.689 32.500 -0.448 0.000 1.110 80 K HN 0.326 nan 8.250 nan 0.000 0.436 81 P HA 0.030 nan 4.420 nan 0.000 0.268 81 P C -0.031 177.012 177.300 -0.429 0.000 1.204 81 P CA -0.074 62.591 63.100 -0.724 0.000 0.768 81 P CB 0.993 32.494 31.700 -0.332 0.000 0.842 82 G N 2.182 110.783 108.800 -0.332 0.000 2.537 82 G HA2 0.145 4.250 3.960 0.241 0.000 0.273 82 G HA3 0.145 4.250 3.960 0.241 0.000 0.273 82 G C 0.985 175.811 174.900 -0.123 0.000 1.189 82 G CA -0.383 44.607 45.100 -0.183 0.000 0.881 82 G HN 0.399 nan 8.290 nan 0.000 0.535 83 K N 0.726 121.078 120.400 -0.080 0.000 2.059 83 K HA -0.184 4.281 4.320 0.241 0.000 0.212 83 K C 2.647 179.228 176.600 -0.032 0.000 1.050 83 K CA 2.502 58.758 56.287 -0.052 0.000 0.927 83 K CB -0.640 31.838 32.500 -0.035 0.000 0.714 83 K HN 0.484 nan 8.250 nan 0.000 0.447 84 A N 0.478 123.290 122.820 -0.014 0.000 1.883 84 A HA -0.160 4.305 4.320 0.241 0.000 0.217 84 A C 2.194 179.784 177.584 0.010 0.000 1.186 84 A CA 1.840 53.884 52.037 0.011 0.000 0.624 84 A CB -0.888 18.137 19.000 0.041 0.000 0.822 84 A HN 0.394 nan 8.150 nan 0.000 0.444 85 L N -0.104 121.112 121.223 -0.012 0.000 2.046 85 L HA -0.155 4.329 4.340 0.241 0.000 0.208 85 L C 2.268 179.118 176.870 -0.033 0.000 1.077 85 L CA 2.296 57.119 54.840 -0.029 0.000 0.747 85 L CB -0.474 41.497 42.059 -0.148 0.000 0.896 85 L HN 0.359 nan 8.230 nan 0.000 0.432 86 K N -0.712 119.656 120.400 -0.054 0.000 2.097 86 K HA -0.152 4.312 4.320 0.241 0.000 0.206 86 K C 1.741 178.329 176.600 -0.022 0.000 1.049 86 K CA 1.447 57.708 56.287 -0.043 0.000 0.933 86 K CB -0.299 32.166 32.500 -0.058 0.000 0.717 86 K HN 0.346 nan 8.250 nan 0.000 0.442 87 D N 0.795 121.186 120.400 -0.016 0.000 2.144 87 D HA -0.090 4.694 4.640 0.241 0.000 0.200 87 D C 1.809 178.112 176.300 0.005 0.000 0.978 87 D CA 1.088 55.085 54.000 -0.005 0.000 0.833 87 D CB -0.110 40.688 40.800 -0.002 0.000 0.961 87 D HN 0.188 nan 8.370 nan 0.000 0.470 88 A N 0.534 123.362 122.820 0.012 0.000 1.930 88 A HA -0.117 4.347 4.320 0.241 0.000 0.217 88 A C 2.292 179.888 177.584 0.021 0.000 1.175 88 A CA 1.716 53.767 52.037 0.024 0.000 0.627 88 A CB -0.619 18.407 19.000 0.043 0.000 0.815 88 A HN 0.246 nan 8.150 nan 0.000 0.443 89 V N -2.629 117.294 119.914 0.015 0.000 3.461 89 V HA 0.117 4.382 4.120 0.241 0.000 0.267 89 V C 0.800 176.899 176.094 0.008 0.000 1.186 89 V CA 0.398 62.706 62.300 0.014 0.000 1.154 89 V CB -0.891 30.939 31.823 0.012 0.000 0.802 89 V HN 0.354 nan 8.190 nan 0.000 0.474 90 K N 0.000 120.402 120.400 0.004 0.000 2.780 90 K HA 0.000 4.465 4.320 0.241 0.000 0.191 90 K CA 0.000 56.288 56.287 0.001 0.000 0.838 90 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543