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 1b4f_1_A DATA FIRST_RESID 6 DATA SEQUENCE PDYTSFNTVD EWLEAIKMGQ YKESFANAGF TSFDVVSQMM MEDILRVGVT DATA SEQUENCE LAGHQKKILN SIQVMRAQMN QIQS 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 6 P HA 0.000 nan 4.420 nan 0.000 0.000 6 P C 0.000 176.994 177.300 -0.511 0.000 0.000 6 P CA 0.000 62.864 63.100 -0.394 0.000 0.000 6 P CB 0.000 31.638 31.700 -0.104 0.000 0.000 7 D N 0.190 120.077 120.400 -0.855 0.000 2.613 7 D HA 0.120 4.760 4.640 -0.000 0.000 0.230 7 D C -0.770 175.137 176.300 -0.655 0.000 1.365 7 D CA -0.379 53.325 54.000 -0.494 0.000 0.976 7 D CB 0.533 41.187 40.800 -0.243 0.000 1.415 7 D HN -0.025 nan 8.370 nan 0.000 0.589 8 Y N 0.385 120.693 120.300 0.013 0.000 2.734 8 Y HA 0.171 4.720 4.550 -0.000 0.000 0.278 8 Y C 0.680 176.581 175.900 0.001 0.000 1.108 8 Y CA -0.753 57.346 58.100 -0.002 0.000 1.211 8 Y CB 0.583 39.041 38.460 -0.005 0.000 1.182 8 Y HN 0.182 nan 8.280 nan 0.000 0.547 9 T N -0.041 114.575 114.554 0.102 0.000 2.891 9 T HA 0.111 4.461 4.350 -0.000 0.000 0.258 9 T C 0.675 175.391 174.700 0.028 0.000 0.942 9 T CA 0.132 62.315 62.100 0.138 0.000 1.200 9 T CB -0.042 68.957 68.868 0.219 0.000 0.922 9 T HN 0.145 nan 8.240 nan 0.000 0.585 10 S N 2.536 118.237 115.700 0.001 0.000 2.669 10 S HA 0.849 5.318 4.470 -0.000 0.000 0.270 10 S C -0.336 174.245 174.600 -0.031 0.000 1.225 10 S CA -0.759 57.328 58.200 -0.188 0.000 0.991 10 S CB 0.332 63.491 63.200 -0.069 0.000 0.987 10 S HN 0.733 nan 8.310 nan 0.000 0.552 11 F N -0.566 119.438 119.950 0.090 0.000 2.686 11 F HA 0.478 5.005 4.527 -0.000 0.000 0.315 11 F C -0.397 175.507 175.800 0.173 0.000 1.088 11 F CA -1.030 57.056 58.000 0.144 0.000 1.034 11 F CB 0.276 39.402 39.000 0.210 0.000 1.280 11 F HN 0.427 nan 8.300 nan 0.000 0.463 12 N N 0.170 119.115 118.700 0.408 0.000 2.227 12 N HA 0.084 4.824 4.740 -0.000 0.000 0.196 12 N C 0.055 175.813 175.510 0.414 0.000 1.142 12 N CA 0.749 54.006 53.050 0.345 0.000 0.887 12 N CB 1.289 39.890 38.487 0.191 0.000 1.022 12 N HN 0.831 nan 8.380 nan 0.000 0.500 13 T N -2.918 111.870 114.554 0.389 0.000 2.930 13 T HA 0.402 4.752 4.350 -0.000 0.000 0.290 13 T C 1.402 176.170 174.700 0.114 0.000 1.052 13 T CA -0.687 61.525 62.100 0.187 0.000 1.017 13 T CB 2.126 71.059 68.868 0.108 0.000 1.137 13 T HN -0.286 nan 8.240 nan 0.000 0.511 14 V N 1.108 120.888 119.914 -0.223 0.000 2.392 14 V HA -0.151 3.969 4.120 -0.000 0.000 0.249 14 V C 2.292 178.434 176.094 0.080 0.000 1.059 14 V CA 2.101 64.295 62.300 -0.175 0.000 1.051 14 V CB -0.829 30.896 31.823 -0.163 0.000 0.658 14 V HN 0.877 nan 8.190 nan 0.000 0.455 15 D N -0.143 120.273 120.400 0.026 0.000 2.117 15 D HA -0.157 4.482 4.640 -0.000 0.000 0.197 15 D C 2.259 178.550 176.300 -0.015 0.000 0.987 15 D CA 1.245 55.238 54.000 -0.011 0.000 0.829 15 D CB -0.164 40.638 40.800 0.003 0.000 0.961 15 D HN 0.551 nan 8.370 nan 0.000 0.460 16 E N -0.637 119.609 120.200 0.077 0.000 2.150 16 E HA -0.142 4.207 4.350 -0.000 0.000 0.193 16 E C 1.910 178.493 176.600 -0.029 0.000 0.985 16 E CA 0.451 56.908 56.400 0.094 0.000 0.814 16 E CB -0.104 29.741 29.700 0.243 0.000 0.752 16 E HN 0.401 nan 8.360 nan 0.000 0.466 17 W N 1.598 122.705 121.300 -0.322 0.000 2.379 17 W HA -0.120 4.540 4.660 -0.000 0.000 0.307 17 W C 1.598 177.857 176.519 -0.433 0.000 1.200 17 W CA 1.011 57.877 57.345 -0.798 0.000 1.297 17 W CB -0.401 28.709 29.460 -0.584 0.000 1.140 17 W HN -0.085 nan 8.180 nan 0.000 0.507 18 L N 0.858 121.651 121.223 -0.718 0.000 2.012 18 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 18 L C 2.584 179.103 176.870 -0.585 0.000 1.073 18 L CA 2.119 56.393 54.840 -0.945 0.000 0.748 18 L CB -0.954 40.689 42.059 -0.694 0.000 0.891 18 L HN 0.076 nan 8.230 nan 0.000 0.431 19 E N 0.104 120.090 120.200 -0.356 0.000 2.077 19 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 19 E C 2.309 178.775 176.600 -0.223 0.000 0.989 19 E CA 1.161 57.420 56.400 -0.235 0.000 0.800 19 E CB -0.259 29.364 29.700 -0.129 0.000 0.746 19 E HN 0.519 nan 8.360 nan 0.000 0.452 20 A N 2.085 124.770 122.820 -0.226 0.000 1.908 20 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 20 A C 2.238 179.708 177.584 -0.190 0.000 1.181 20 A CA 1.471 53.426 52.037 -0.136 0.000 0.627 20 A CB -0.866 18.113 19.000 -0.034 0.000 0.818 20 A HN 0.431 nan 8.150 nan 0.000 0.445 21 I N -4.791 115.557 120.570 -0.369 0.000 3.806 21 I HA 0.248 4.418 4.170 -0.000 0.000 0.321 21 I C 0.113 176.056 176.117 -0.290 0.000 1.315 21 I CA 0.316 61.427 61.300 -0.316 0.000 1.148 21 I CB -0.324 37.416 38.000 -0.434 0.000 1.028 21 I HN 0.211 nan 8.210 nan 0.000 0.415 22 K N 0.614 120.852 120.400 -0.270 0.000 3.160 22 K HA -0.124 4.196 4.320 -0.000 0.000 0.280 22 K C 0.306 176.733 176.600 -0.288 0.000 1.154 22 K CA 0.777 56.925 56.287 -0.233 0.000 0.822 22 K CB -1.238 31.163 32.500 -0.164 0.000 1.239 22 K HN 0.427 nan 8.250 nan 0.000 0.489 23 M N -0.874 118.512 119.600 -0.357 0.000 2.673 23 M HA 0.117 4.597 4.480 -0.000 0.000 0.334 23 M C 1.723 177.825 176.300 -0.330 0.000 1.211 23 M CA 0.510 55.616 55.300 -0.324 0.000 0.962 23 M CB 0.554 32.974 32.600 -0.301 0.000 1.343 23 M HN 0.323 nan 8.290 nan 0.000 0.511 24 G N 1.593 110.203 108.800 -0.317 0.000 2.485 24 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.221 24 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.221 24 G C 1.324 176.062 174.900 -0.269 0.000 1.115 24 G CA 0.894 45.835 45.100 -0.264 0.000 0.751 24 G HN 0.718 nan 8.290 nan 0.000 0.567 25 Q N -0.822 118.748 119.800 -0.383 0.000 2.364 25 Q HA -0.113 4.226 4.340 -0.000 0.000 0.209 25 Q C 1.167 176.869 176.000 -0.496 0.000 0.977 25 Q CA 1.043 56.574 55.803 -0.454 0.000 0.885 25 Q CB -0.361 28.025 28.738 -0.587 0.000 0.941 25 Q HN 0.570 nan 8.270 nan 0.000 0.464 26 Y N 0.589 120.842 120.300 -0.079 0.000 2.524 26 Y HA 0.309 4.858 4.550 -0.000 0.000 0.266 26 Y C 1.474 177.396 175.900 0.038 0.000 1.180 26 Y CA -0.603 57.517 58.100 0.032 0.000 1.244 26 Y CB 0.393 38.915 38.460 0.103 0.000 1.125 26 Y HN 0.021 nan 8.280 nan 0.000 0.524 27 K N 0.633 121.035 120.400 0.002 0.000 2.032 27 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 27 K C 1.677 178.351 176.600 0.123 0.000 1.048 27 K CA 1.935 58.226 56.287 0.007 0.000 0.927 27 K CB -0.017 32.456 32.500 -0.045 0.000 0.712 27 K HN 0.428 nan 8.250 nan 0.000 0.441 28 E N 0.291 120.555 120.200 0.106 0.000 2.072 28 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 28 E C 2.090 178.799 176.600 0.182 0.000 0.985 28 E CA 1.056 57.527 56.400 0.118 0.000 0.801 28 E CB 0.158 29.903 29.700 0.074 0.000 0.750 28 E HN 0.161 nan 8.360 nan 0.000 0.452 29 S N 0.333 116.177 115.700 0.240 0.000 2.359 29 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 29 S C 1.607 176.397 174.600 0.315 0.000 1.035 29 S CA 1.021 59.379 58.200 0.264 0.000 1.018 29 S CB -0.346 63.048 63.200 0.323 0.000 0.876 29 S HN 0.204 nan 8.310 nan 0.000 0.448 30 F N 1.962 122.018 119.950 0.176 0.000 2.069 30 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 30 F C 2.622 178.549 175.800 0.212 0.000 1.113 30 F CA 0.838 58.982 58.000 0.241 0.000 1.214 30 F CB -1.097 38.033 39.000 0.217 0.000 0.978 30 F HN 0.176 nan 8.300 nan 0.000 0.474 31 A N 0.120 123.136 122.820 0.327 0.000 1.883 31 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 31 A C 1.957 179.603 177.584 0.104 0.000 1.186 31 A CA 2.262 54.402 52.037 0.172 0.000 0.624 31 A CB -1.252 17.820 19.000 0.120 0.000 0.822 31 A HN 0.557 nan 8.150 nan 0.000 0.444 32 N N -0.227 118.539 118.700 0.110 0.000 2.381 32 N HA 0.068 4.808 4.740 -0.000 0.000 0.182 32 N C 1.427 176.960 175.510 0.038 0.000 1.025 32 N CA 0.654 53.742 53.050 0.063 0.000 0.888 32 N CB -0.134 38.392 38.487 0.066 0.000 0.965 32 N HN 0.511 nan 8.380 nan 0.000 0.438 33 A N 0.176 123.035 122.820 0.066 0.000 2.275 33 A HA 0.397 4.717 4.320 -0.000 0.000 0.212 33 A C 1.570 179.027 177.584 -0.212 0.000 1.201 33 A CA 0.582 52.626 52.037 0.011 0.000 0.843 33 A CB -0.107 19.003 19.000 0.182 0.000 0.873 33 A HN 0.287 nan 8.150 nan 0.000 0.492 34 G N -1.748 106.942 108.800 -0.183 0.000 2.157 34 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.239 34 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.239 34 G C -0.064 174.552 174.900 -0.472 0.000 0.982 34 G CA 0.036 44.949 45.100 -0.312 0.000 0.650 34 G HN 0.355 nan 8.290 nan 0.000 0.527 35 F N 2.568 122.520 119.950 0.003 0.000 2.567 35 F HA 0.449 4.976 4.527 -0.000 0.000 0.352 35 F C 1.700 177.553 175.800 0.089 0.000 1.229 35 F CA 0.617 58.636 58.000 0.031 0.000 1.228 35 F CB 0.717 39.706 39.000 -0.019 0.000 1.568 35 F HN 0.138 nan 8.300 nan 0.000 0.634 36 T N -3.097 111.487 114.554 0.050 0.000 3.085 36 T HA 0.259 4.608 4.350 -0.000 0.000 0.264 36 T C 0.328 174.983 174.700 -0.074 0.000 1.019 36 T CA 0.047 62.154 62.100 0.011 0.000 0.910 36 T CB -0.150 68.710 68.868 -0.014 0.000 1.059 36 T HN 0.303 nan 8.240 nan 0.000 0.542 37 S N -0.452 115.195 115.700 -0.088 0.000 2.564 37 S HA 0.635 5.105 4.470 -0.000 0.000 0.274 37 S C -0.081 174.413 174.600 -0.177 0.000 1.124 37 S CA -0.851 57.256 58.200 -0.155 0.000 0.869 37 S CB 0.760 63.935 63.200 -0.042 0.000 1.105 37 S HN -0.081 nan 8.310 nan 0.000 0.472 38 F N 1.493 121.449 119.950 0.010 0.000 2.269 38 F HA 0.024 4.550 4.527 -0.000 0.000 0.301 38 F C 1.676 177.457 175.800 -0.032 0.000 1.082 38 F CA 1.153 59.118 58.000 -0.058 0.000 1.360 38 F CB -0.849 38.108 39.000 -0.072 0.000 1.041 38 F HN 0.619 nan 8.300 nan 0.000 0.512 39 D N -0.383 120.100 120.400 0.139 0.000 2.117 39 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 39 D C 2.344 178.690 176.300 0.078 0.000 0.987 39 D CA 1.293 55.347 54.000 0.091 0.000 0.829 39 D CB -0.491 40.347 40.800 0.064 0.000 0.961 39 D HN 0.204 nan 8.370 nan 0.000 0.460 40 V N -0.111 119.852 119.914 0.082 0.000 2.725 40 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 40 V C 1.961 178.174 176.094 0.198 0.000 1.058 40 V CA 0.744 63.119 62.300 0.126 0.000 1.080 40 V CB 0.072 31.955 31.823 0.099 0.000 0.713 40 V HN 0.066 nan 8.190 nan 0.000 0.465 41 V N 1.456 121.473 119.914 0.172 0.000 2.343 41 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 41 V C 2.844 178.959 176.094 0.035 0.000 1.051 41 V CA 2.433 64.806 62.300 0.122 0.000 1.036 41 V CB -0.722 31.118 31.823 0.028 0.000 0.654 41 V HN 0.831 nan 8.190 nan 0.000 0.451 42 S N -0.195 115.527 115.700 0.036 0.000 2.469 42 S HA -0.219 4.251 4.470 -0.000 0.000 0.238 42 S C 1.631 176.244 174.600 0.022 0.000 0.998 42 S CA 1.073 59.280 58.200 0.012 0.000 0.957 42 S CB -0.294 62.918 63.200 0.020 0.000 0.764 42 S HN 0.674 nan 8.310 nan 0.000 0.514 43 Q N 0.248 120.074 119.800 0.043 0.000 2.319 43 Q HA 0.360 4.700 4.340 -0.000 0.000 0.202 43 Q C 0.293 176.308 176.000 0.026 0.000 0.896 43 Q CA -0.013 55.813 55.803 0.040 0.000 0.942 43 Q CB -0.271 28.502 28.738 0.058 0.000 1.083 43 Q HN 0.629 nan 8.270 nan 0.000 0.510 44 M N 1.031 120.629 119.600 -0.004 0.000 2.250 44 M HA 0.047 4.527 4.480 -0.000 0.000 0.337 44 M C 0.290 176.550 176.300 -0.067 0.000 1.161 44 M CA 0.912 56.157 55.300 -0.092 0.000 1.088 44 M CB 0.350 32.802 32.600 -0.247 0.000 1.639 44 M HN -0.028 nan 8.290 nan 0.000 0.447 45 M N 1.575 121.128 119.600 -0.079 0.000 2.861 45 M HA 0.301 4.781 4.480 -0.000 0.000 0.294 45 M C 0.696 176.951 176.300 -0.074 0.000 1.185 45 M CA -0.654 54.615 55.300 -0.051 0.000 0.809 45 M CB 0.966 33.550 32.600 -0.028 0.000 1.722 45 M HN 0.814 nan 8.290 nan 0.000 0.496 46 M N 1.447 121.017 119.600 -0.050 0.000 2.213 46 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 46 M C 1.638 177.895 176.300 -0.071 0.000 1.062 46 M CA 2.078 57.344 55.300 -0.057 0.000 1.105 46 M CB -0.475 32.105 32.600 -0.035 0.000 1.385 46 M HN 0.651 nan 8.290 nan 0.000 0.417 47 E N -0.937 119.229 120.200 -0.057 0.000 2.153 47 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 47 E C 1.250 177.802 176.600 -0.081 0.000 0.988 47 E CA 1.520 57.889 56.400 -0.050 0.000 0.811 47 E CB -0.763 28.922 29.700 -0.026 0.000 0.746 47 E HN 0.600 nan 8.360 nan 0.000 0.466 48 D N 1.215 121.537 120.400 -0.130 0.000 2.123 48 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 48 D C 2.132 178.219 176.300 -0.354 0.000 0.976 48 D CA 0.641 54.495 54.000 -0.244 0.000 0.831 48 D CB 0.033 40.602 40.800 -0.385 0.000 0.974 48 D HN 0.173 nan 8.370 nan 0.000 0.469 49 I N 1.500 121.892 120.570 -0.297 0.000 2.163 49 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 49 I C 2.648 178.643 176.117 -0.203 0.000 1.085 49 I CA 0.936 62.076 61.300 -0.267 0.000 1.347 49 I CB -1.033 36.875 38.000 -0.152 0.000 1.044 49 I HN 0.036 nan 8.210 nan 0.000 0.408 50 L N -0.185 120.957 121.223 -0.135 0.000 2.083 50 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 50 L C 2.781 179.607 176.870 -0.074 0.000 1.083 50 L CA 0.972 55.760 54.840 -0.088 0.000 0.752 50 L CB -0.613 41.412 42.059 -0.057 0.000 0.899 50 L HN 0.231 nan 8.230 nan 0.000 0.433 51 R N 0.758 121.207 120.500 -0.084 0.000 2.092 51 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 51 R C 1.790 178.066 176.300 -0.040 0.000 1.119 51 R CA 1.785 57.861 56.100 -0.041 0.000 0.970 51 R CB -0.197 30.098 30.300 -0.008 0.000 0.864 51 R HN 0.406 nan 8.270 nan 0.000 0.440 52 V N -1.958 117.884 119.914 -0.120 0.000 3.602 52 V HA 0.307 4.427 4.120 -0.000 0.000 0.289 52 V C 0.871 176.965 176.094 0.000 0.000 1.265 52 V CA 0.557 62.808 62.300 -0.081 0.000 1.202 52 V CB -0.427 31.223 31.823 -0.289 0.000 1.012 52 V HN 0.423 nan 8.190 nan 0.000 0.431 53 G N -0.124 108.669 108.800 -0.012 0.000 2.147 53 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 53 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 53 G C -0.006 174.902 174.900 0.013 0.000 1.005 53 G CA 0.067 45.192 45.100 0.042 0.000 0.713 53 G HN 0.952 nan 8.290 nan 0.000 0.515 54 V N 1.202 121.023 119.914 -0.155 0.000 2.320 54 V HA 0.436 4.556 4.120 -0.000 0.000 0.265 54 V C 1.325 177.366 176.094 -0.088 0.000 1.048 54 V CA 0.733 62.875 62.300 -0.262 0.000 0.865 54 V CB 0.947 32.478 31.823 -0.487 0.000 1.043 54 V HN 0.332 nan 8.190 nan 0.000 0.474 55 T N 4.382 118.932 114.554 -0.006 0.000 3.039 55 T HA 0.273 4.623 4.350 -0.000 0.000 0.250 55 T C 0.799 175.483 174.700 -0.026 0.000 1.052 55 T CA 0.176 62.271 62.100 -0.008 0.000 1.125 55 T CB 0.044 68.920 68.868 0.014 0.000 0.908 55 T HN 0.328 nan 8.240 nan 0.000 0.473 56 L N 1.876 123.071 121.223 -0.047 0.000 2.462 56 L HA 0.217 4.557 4.340 -0.000 0.000 0.272 56 L C 1.708 178.530 176.870 -0.080 0.000 1.166 56 L CA -0.580 54.183 54.840 -0.129 0.000 0.880 56 L CB 0.494 42.323 42.059 -0.384 0.000 1.142 56 L HN 0.150 nan 8.230 nan 0.000 0.473 57 A N 3.541 126.326 122.820 -0.058 0.000 2.019 57 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 57 A C 2.125 179.709 177.584 0.001 0.000 1.164 57 A CA 1.721 53.744 52.037 -0.023 0.000 0.644 57 A CB -0.755 18.234 19.000 -0.019 0.000 0.805 57 A HN 0.959 nan 8.150 nan 0.000 0.449 58 G N -1.576 107.216 108.800 -0.014 0.000 2.421 58 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 58 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 58 G C 1.403 176.403 174.900 0.167 0.000 1.143 58 G CA 0.995 46.125 45.100 0.050 0.000 0.784 58 G HN 0.790 nan 8.290 nan 0.000 0.541 59 H N -0.220 118.863 119.070 0.023 0.000 2.372 59 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 59 H C 2.857 178.173 175.328 -0.021 0.000 1.065 59 H CA 0.825 56.889 56.048 0.027 0.000 1.364 59 H CB 0.242 30.058 29.762 0.091 0.000 1.406 59 H HN 0.355 nan 8.280 nan 0.000 0.521 60 Q N 1.055 120.911 119.800 0.093 0.000 2.096 60 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 60 Q C 2.058 178.081 176.000 0.039 0.000 0.982 60 Q CA 1.327 57.145 55.803 0.024 0.000 0.850 60 Q CB 0.040 28.777 28.738 -0.001 0.000 0.901 60 Q HN 0.414 nan 8.270 nan 0.000 0.422 61 K N 0.577 121.005 120.400 0.048 0.000 2.103 61 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 61 K C 2.043 178.676 176.600 0.055 0.000 1.052 61 K CA 0.905 57.219 56.287 0.044 0.000 0.945 61 K CB -0.004 32.519 32.500 0.038 0.000 0.722 61 K HN -0.011 nan 8.250 nan 0.000 0.443 62 K N 1.325 121.762 120.400 0.062 0.000 2.002 62 K HA -0.098 4.221 4.320 -0.000 0.000 0.209 62 K C 1.967 178.602 176.600 0.058 0.000 1.048 62 K CA 1.264 57.579 56.287 0.047 0.000 0.930 62 K CB -0.051 32.465 32.500 0.026 0.000 0.714 62 K HN 0.022 nan 8.250 nan 0.000 0.438 63 I N 0.849 121.454 120.570 0.059 0.000 2.179 63 I HA -0.312 3.858 4.170 -0.000 0.000 0.242 63 I C 2.159 178.389 176.117 0.187 0.000 1.088 63 I CA 1.248 62.627 61.300 0.131 0.000 1.357 63 I CB -0.281 37.788 38.000 0.115 0.000 1.051 63 I HN 0.199 nan 8.210 nan 0.000 0.409 64 L N 0.554 121.844 121.223 0.112 0.000 2.083 64 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 64 L C 2.273 179.199 176.870 0.093 0.000 1.083 64 L CA 1.135 56.030 54.840 0.091 0.000 0.752 64 L CB -0.715 41.373 42.059 0.047 0.000 0.899 64 L HN 0.354 nan 8.230 nan 0.000 0.433 65 N N -0.835 117.918 118.700 0.088 0.000 2.188 65 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 65 N C 2.047 177.623 175.510 0.111 0.000 1.018 65 N CA 1.424 54.522 53.050 0.079 0.000 0.858 65 N CB -0.289 38.235 38.487 0.062 0.000 0.989 65 N HN 0.137 nan 8.380 nan 0.000 0.426 66 S N 0.644 116.444 115.700 0.167 0.000 2.402 66 S HA 0.073 4.543 4.470 -0.000 0.000 0.229 66 S C 1.942 176.687 174.600 0.242 0.000 1.021 66 S CA 0.406 58.760 58.200 0.258 0.000 0.974 66 S CB -0.117 63.317 63.200 0.389 0.000 0.800 66 S HN 0.193 nan 8.310 nan 0.000 0.484 67 I N 1.140 121.833 120.570 0.204 0.000 2.286 67 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 67 I C 2.730 178.877 176.117 0.049 0.000 1.104 67 I CA 1.310 62.664 61.300 0.090 0.000 1.397 67 I CB -0.386 37.670 38.000 0.094 0.000 1.072 67 I HN 0.356 nan 8.210 nan 0.000 0.417 68 Q N 1.118 120.954 119.800 0.061 0.000 2.096 68 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 68 Q C 2.021 178.042 176.000 0.036 0.000 0.982 68 Q CA 2.154 57.981 55.803 0.040 0.000 0.850 68 Q CB -0.650 28.113 28.738 0.042 0.000 0.901 68 Q HN 0.345 nan 8.270 nan 0.000 0.422 69 V N 0.691 120.637 119.914 0.053 0.000 2.427 69 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 69 V C 2.423 178.533 176.094 0.026 0.000 1.051 69 V CA 1.937 64.266 62.300 0.047 0.000 1.048 69 V CB -0.638 31.229 31.823 0.074 0.000 0.666 69 V HN 0.534 nan 8.190 nan 0.000 0.456 70 M N -0.149 119.459 119.600 0.015 0.000 2.086 70 M HA -0.210 4.270 4.480 -0.000 0.000 0.261 70 M C 2.506 178.782 176.300 -0.040 0.000 1.067 70 M CA 1.907 57.179 55.300 -0.046 0.000 1.116 70 M CB -0.205 32.321 32.600 -0.123 0.000 1.348 70 M HN 0.200 nan 8.290 nan 0.000 0.407 71 R N 0.121 120.610 120.500 -0.019 0.000 2.081 71 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 71 R C 2.285 178.580 176.300 -0.009 0.000 1.131 71 R CA 1.489 57.582 56.100 -0.012 0.000 0.960 71 R CB -0.720 29.580 30.300 -0.000 0.000 0.856 71 R HN 0.501 nan 8.270 nan 0.000 0.436 72 A N 1.093 123.911 122.820 -0.003 0.000 1.933 72 A HA -0.249 4.070 4.320 -0.000 0.000 0.218 72 A C 2.124 179.702 177.584 -0.010 0.000 1.175 72 A CA 1.422 53.457 52.037 -0.002 0.000 0.628 72 A CB -0.484 18.519 19.000 0.004 0.000 0.814 72 A HN 0.390 nan 8.150 nan 0.000 0.444 73 Q N -0.991 118.799 119.800 -0.017 0.000 2.119 73 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 73 Q C 2.041 178.022 176.000 -0.032 0.000 0.972 73 Q CA 1.514 57.300 55.803 -0.027 0.000 0.847 73 Q CB -0.166 28.548 28.738 -0.040 0.000 0.903 73 Q HN 0.726 nan 8.270 nan 0.000 0.433 74 M N 0.164 119.745 119.600 -0.032 0.000 2.229 74 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 74 M C 1.523 177.814 176.300 -0.016 0.000 1.063 74 M CA 0.880 56.163 55.300 -0.027 0.000 1.114 74 M CB -0.079 32.508 32.600 -0.023 0.000 1.387 74 M HN 0.162 nan 8.290 nan 0.000 0.420 75 N N 0.168 118.861 118.700 -0.012 0.000 2.270 75 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 75 N C 1.616 177.121 175.510 -0.008 0.000 1.016 75 N CA 1.028 54.074 53.050 -0.007 0.000 0.870 75 N CB -0.140 38.345 38.487 -0.004 0.000 0.979 75 N HN 0.479 nan 8.380 nan 0.000 0.431 76 Q N 0.616 120.410 119.800 -0.010 0.000 1.965 76 Q HA 0.053 4.393 4.340 -0.000 0.000 0.200 76 Q C 2.119 178.112 176.000 -0.011 0.000 0.981 76 Q CA 0.950 56.747 55.803 -0.010 0.000 0.834 76 Q CB -0.109 28.621 28.738 -0.012 0.000 0.900 76 Q HN 0.289 nan 8.270 nan 0.000 0.426 77 I N 0.853 121.414 120.570 -0.015 0.000 2.300 77 I HA -0.368 3.802 4.170 -0.000 0.000 0.252 77 I C 2.160 178.270 176.117 -0.011 0.000 1.119 77 I CA 1.415 62.706 61.300 -0.016 0.000 1.384 77 I CB -0.220 37.767 38.000 -0.022 0.000 1.062 77 I HN 0.341 nan 8.210 nan 0.000 0.426 78 Q N 0.137 119.932 119.800 -0.009 0.000 2.311 78 Q HA -0.044 4.296 4.340 -0.000 0.000 0.203 78 Q C 1.396 177.393 176.000 -0.004 0.000 0.954 78 Q CA 0.624 56.424 55.803 -0.005 0.000 0.885 78 Q CB 0.021 28.757 28.738 -0.003 0.000 0.963 78 Q HN 0.615 nan 8.270 nan 0.000 0.471 79 S N 0.000 115.697 115.700 -0.005 0.000 0.000 79 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 79 S CA 0.000 58.198 58.200 -0.004 0.000 0.000 79 S CB 0.000 63.197 63.200 -0.004 0.000 0.000 79 S HN 0.000 nan 8.310 nan 0.000 0.000