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 3m3j_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 1 M C 0.000 176.239 176.300 -0.102 0.000 0.000 1 M CA 0.000 55.259 55.300 -0.069 0.000 0.000 1 M CB 0.000 32.564 32.600 -0.060 0.000 0.000 2 Q N 3.160 122.878 119.800 -0.136 0.000 2.257 2 Q HA 0.791 5.131 4.340 0.000 0.000 0.255 2 Q C -1.341 174.477 176.000 -0.304 0.000 0.920 2 Q CA -0.759 54.909 55.803 -0.225 0.000 0.927 2 Q CB 1.404 29.987 28.738 -0.259 0.000 1.229 2 Q HN 0.722 nan 8.270 nan 0.000 0.433 3 I N -0.645 119.723 120.570 -0.337 0.000 3.067 3 I HA 0.609 4.779 4.170 0.000 0.000 0.312 3 I C -1.250 174.549 176.117 -0.531 0.000 1.073 3 I CA -1.322 59.766 61.300 -0.353 0.000 1.016 3 I CB 1.607 39.515 38.000 -0.154 0.000 1.227 3 I HN 0.437 nan 8.210 nan 0.000 0.456 4 F N 2.180 122.110 119.950 -0.034 0.000 2.422 4 F HA 0.651 5.177 4.527 -0.001 0.000 0.333 4 F C -0.110 175.649 175.800 -0.068 0.000 1.095 4 F CA -0.872 57.101 58.000 -0.046 0.000 1.038 4 F CB 1.975 40.946 39.000 -0.048 0.000 1.156 4 F HN 0.085 nan 8.300 nan 0.000 0.483 5 V N 3.346 123.326 119.914 0.109 0.000 2.444 5 V HA 0.414 4.534 4.120 0.000 0.000 0.294 5 V C -0.559 175.545 176.094 0.017 0.000 1.022 5 V CA -1.091 61.224 62.300 0.026 0.000 0.850 5 V CB 1.603 33.432 31.823 0.011 0.000 0.992 5 V HN 0.669 nan 8.190 nan 0.000 0.426 6 K N 2.534 122.898 120.400 -0.059 0.000 2.324 6 K HA 0.645 4.965 4.320 0.000 0.000 0.253 6 K C 0.081 176.715 176.600 0.055 0.000 0.932 6 K CA -0.672 55.595 56.287 -0.033 0.000 0.799 6 K CB 2.452 34.877 32.500 -0.125 0.000 1.154 6 K HN 0.795 nan 8.250 nan 0.000 0.425 7 T N -1.067 113.534 114.554 0.079 0.000 2.788 7 T HA 0.210 4.560 4.350 0.000 0.000 0.280 7 T C 0.732 175.517 174.700 0.141 0.000 0.984 7 T CA -0.645 61.517 62.100 0.102 0.000 0.972 7 T CB 0.384 69.288 68.868 0.060 0.000 1.039 7 T HN 0.268 nan 8.240 nan 0.000 0.530 8 L N 1.496 122.779 121.223 0.099 0.000 2.653 8 L HA 0.251 4.591 4.340 0.000 0.000 0.232 8 L C 1.974 178.866 176.870 0.036 0.000 1.169 8 L CA 0.700 55.576 54.840 0.060 0.000 0.951 8 L CB -0.634 41.432 42.059 0.012 0.000 1.181 8 L HN 1.079 nan 8.230 nan 0.000 0.460 9 T N -5.432 109.146 114.554 0.041 0.000 3.200 9 T HA 0.475 4.825 4.350 0.000 0.000 0.284 9 T C 1.237 175.952 174.700 0.026 0.000 1.009 9 T CA 0.223 62.338 62.100 0.026 0.000 0.907 9 T CB 0.548 69.429 68.868 0.022 0.000 1.120 9 T HN 0.253 nan 8.240 nan 0.000 0.534 10 G N 1.633 110.454 108.800 0.035 0.000 2.176 10 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 10 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 10 G C -0.074 174.841 174.900 0.024 0.000 0.979 10 G CA 0.156 45.272 45.100 0.026 0.000 0.641 10 G HN 0.826 nan 8.290 nan 0.000 0.530 11 K N 1.102 121.520 120.400 0.030 0.000 2.234 11 K HA 0.594 4.914 4.320 0.000 0.000 0.282 11 K C -0.573 176.046 176.600 0.032 0.000 1.039 11 K CA 0.069 56.373 56.287 0.028 0.000 0.928 11 K CB 0.638 33.154 32.500 0.027 0.000 1.039 11 K HN 0.068 nan 8.250 nan 0.000 0.470 12 T N 5.074 119.648 114.554 0.034 0.000 2.886 12 T HA 0.483 4.833 4.350 0.000 0.000 0.292 12 T C -0.584 174.160 174.700 0.073 0.000 1.012 12 T CA -0.758 61.373 62.100 0.052 0.000 0.982 12 T CB 0.721 69.612 68.868 0.038 0.000 1.018 12 T HN 0.661 nan 8.240 nan 0.000 0.451 13 I N -0.460 120.165 120.570 0.092 0.000 3.042 13 I HA 0.848 5.018 4.170 0.000 0.000 0.310 13 I C -0.036 176.143 176.117 0.104 0.000 1.117 13 I CA -1.116 60.233 61.300 0.082 0.000 1.003 13 I CB 2.454 40.476 38.000 0.037 0.000 1.228 13 I HN 0.627 nan 8.210 nan 0.000 0.443 14 T N 1.575 116.152 114.554 0.039 0.000 2.934 14 T HA 0.761 5.111 4.350 0.000 0.000 0.283 14 T C -0.749 173.894 174.700 -0.094 0.000 1.005 14 T CA -0.654 61.389 62.100 -0.095 0.000 1.041 14 T CB 1.871 70.653 68.868 -0.143 0.000 1.042 14 T HN 0.586 nan 8.240 nan 0.000 0.505 15 L N 1.052 122.186 121.223 -0.148 0.000 2.455 15 L HA 0.606 4.946 4.340 0.000 0.000 0.264 15 L C -0.933 175.866 176.870 -0.119 0.000 0.968 15 L CA -0.665 54.114 54.840 -0.102 0.000 0.827 15 L CB 2.316 44.329 42.059 -0.077 0.000 1.317 15 L HN 0.881 nan 8.230 nan 0.000 0.407 16 E N 3.004 123.152 120.200 -0.086 0.000 2.167 16 E HA 0.606 4.956 4.350 0.000 0.000 0.284 16 E C -1.262 175.299 176.600 -0.065 0.000 1.016 16 E CA -0.308 56.044 56.400 -0.080 0.000 0.817 16 E CB 0.979 30.642 29.700 -0.061 0.000 1.080 16 E HN 0.420 nan 8.360 nan 0.000 0.397 17 V N 0.591 120.463 119.914 -0.069 0.000 3.130 17 V HA 0.631 4.751 4.120 0.000 0.000 0.310 17 V C -0.425 175.638 176.094 -0.050 0.000 1.158 17 V CA -1.067 61.199 62.300 -0.057 0.000 1.029 17 V CB 1.925 33.711 31.823 -0.063 0.000 1.057 17 V HN 0.636 nan 8.190 nan 0.000 0.436 18 E N 2.156 122.332 120.200 -0.041 0.000 2.242 18 E HA 0.400 4.751 4.350 0.000 0.000 0.275 18 E C -2.119 174.458 176.600 -0.038 0.000 1.002 18 E CA -1.885 54.494 56.400 -0.036 0.000 0.841 18 E CB 2.061 31.744 29.700 -0.029 0.000 1.109 18 E HN 0.532 nan 8.360 nan 0.000 0.394 19 P HA -0.196 nan 4.420 nan 0.000 0.218 19 P C 1.013 178.292 177.300 -0.035 0.000 1.146 19 P CA 1.271 64.349 63.100 -0.038 0.000 0.813 19 P CB 0.176 31.857 31.700 -0.032 0.000 0.778 20 S N -2.882 112.800 115.700 -0.030 0.000 2.593 20 S HA 0.029 4.499 4.470 0.000 0.000 0.217 20 S C 0.652 175.237 174.600 -0.024 0.000 0.966 20 S CA -0.163 58.020 58.200 -0.028 0.000 0.914 20 S CB -0.814 62.371 63.200 -0.025 0.000 0.776 20 S HN 0.008 nan 8.310 nan 0.000 0.523 21 D N 3.994 124.380 120.400 -0.024 0.000 2.458 21 D HA 0.174 4.814 4.640 0.000 0.000 0.243 21 D C 0.714 177.008 176.300 -0.009 0.000 1.146 21 D CA 0.568 54.558 54.000 -0.018 0.000 0.877 21 D CB 1.276 42.063 40.800 -0.022 0.000 1.176 21 D HN 0.500 nan 8.370 nan 0.000 0.461 22 T N -0.290 114.262 114.554 -0.003 0.000 2.828 22 T HA 0.129 4.479 4.350 0.000 0.000 0.290 22 T C 1.854 176.567 174.700 0.022 0.000 1.019 22 T CA -0.892 61.214 62.100 0.011 0.000 1.031 22 T CB 0.786 69.659 68.868 0.009 0.000 1.001 22 T HN 0.128 nan 8.240 nan 0.000 0.531 23 I N 0.836 121.435 120.570 0.048 0.000 2.264 23 I HA -0.122 4.048 4.170 0.000 0.000 0.248 23 I C 2.489 178.622 176.117 0.026 0.000 1.111 23 I CA 1.355 62.683 61.300 0.047 0.000 1.382 23 I CB -1.567 36.482 38.000 0.081 0.000 1.060 23 I HN 0.814 nan 8.210 nan 0.000 0.418 24 E N 0.864 121.079 120.200 0.025 0.000 2.070 24 E HA -0.241 4.109 4.350 0.000 0.000 0.197 24 E C 1.949 178.554 176.600 0.008 0.000 1.004 24 E CA 1.439 57.848 56.400 0.015 0.000 0.805 24 E CB -0.121 29.587 29.700 0.013 0.000 0.744 24 E HN 0.489 nan 8.360 nan 0.000 0.451 25 N N 0.277 118.980 118.700 0.005 0.000 2.120 25 N HA -0.134 4.606 4.740 0.000 0.000 0.188 25 N C 1.932 177.439 175.510 -0.005 0.000 1.024 25 N CA 0.938 53.987 53.050 -0.002 0.000 0.852 25 N CB -0.379 38.105 38.487 -0.006 0.000 1.003 25 N HN 0.023 nan 8.380 nan 0.000 0.424 26 V N 1.698 121.610 119.914 -0.005 0.000 2.343 26 V HA -0.207 3.913 4.120 0.000 0.000 0.247 26 V C 2.192 178.282 176.094 -0.006 0.000 1.051 26 V CA 1.490 63.784 62.300 -0.011 0.000 1.036 26 V CB -0.391 31.424 31.823 -0.014 0.000 0.654 26 V HN 0.306 nan 8.190 nan 0.000 0.451 27 K N 0.311 120.712 120.400 0.001 0.000 2.063 27 K HA -0.161 4.159 4.320 0.000 0.000 0.208 27 K C 2.300 178.900 176.600 0.001 0.000 1.048 27 K CA 1.544 57.833 56.287 0.003 0.000 0.928 27 K CB -0.439 32.066 32.500 0.008 0.000 0.713 27 K HN 0.486 nan 8.250 nan 0.000 0.442 28 A N 1.736 124.556 122.820 -0.000 0.000 1.933 28 A HA -0.191 4.129 4.320 0.000 0.000 0.218 28 A C 1.860 179.441 177.584 -0.004 0.000 1.175 28 A CA 1.495 53.531 52.037 -0.002 0.000 0.628 28 A CB -0.255 18.744 19.000 -0.002 0.000 0.814 28 A HN 0.195 nan 8.150 nan 0.000 0.444 29 K N -0.460 119.936 120.400 -0.008 0.000 2.097 29 K HA -0.004 4.317 4.320 0.000 0.000 0.205 29 K C 1.712 178.307 176.600 -0.010 0.000 1.050 29 K CA 1.384 57.664 56.287 -0.012 0.000 0.938 29 K CB -0.317 32.172 32.500 -0.018 0.000 0.718 29 K HN 0.535 nan 8.250 nan 0.000 0.442 30 I N 1.151 121.716 120.570 -0.007 0.000 2.315 30 I HA -0.297 3.873 4.170 0.000 0.000 0.248 30 I C 2.784 178.901 176.117 0.000 0.000 1.117 30 I CA 1.173 62.471 61.300 -0.003 0.000 1.404 30 I CB -0.225 37.776 38.000 0.001 0.000 1.071 30 I HN 0.277 nan 8.210 nan 0.000 0.419 31 Q N 0.985 120.785 119.800 0.000 0.000 2.084 31 Q HA -0.258 4.082 4.340 0.000 0.000 0.202 31 Q C 1.616 177.616 176.000 0.000 0.000 0.978 31 Q CA 1.996 57.799 55.803 0.001 0.000 0.844 31 Q CB 0.060 28.799 28.738 0.002 0.000 0.898 31 Q HN 0.439 nan 8.270 nan 0.000 0.426 32 D N 0.113 120.512 120.400 -0.002 0.000 2.144 32 D HA -0.136 4.504 4.640 0.000 0.000 0.199 32 D C 1.569 177.867 176.300 -0.003 0.000 0.984 32 D CA 1.145 55.143 54.000 -0.003 0.000 0.834 32 D CB -0.030 40.766 40.800 -0.006 0.000 0.955 32 D HN 0.246 nan 8.370 nan 0.000 0.465 33 K N -0.035 120.363 120.400 -0.003 0.000 2.166 33 K HA -0.012 4.308 4.320 0.000 0.000 0.201 33 K C 1.232 177.833 176.600 0.001 0.000 1.052 33 K CA 0.739 57.024 56.287 -0.002 0.000 0.969 33 K CB 0.497 32.995 32.500 -0.005 0.000 0.761 33 K HN -0.105 nan 8.250 nan 0.000 0.459 34 E N -1.184 119.018 120.200 0.003 0.000 2.490 34 E HA 0.100 4.450 4.350 0.000 0.000 0.209 34 E C 0.734 177.338 176.600 0.006 0.000 0.971 34 E CA 0.654 57.057 56.400 0.006 0.000 0.988 34 E CB 1.425 31.130 29.700 0.008 0.000 1.029 34 E HN 0.492 nan 8.360 nan 0.000 0.496 35 G N 2.238 111.041 108.800 0.004 0.000 2.162 35 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 35 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 35 G C 0.350 175.253 174.900 0.005 0.000 0.976 35 G CA 0.359 45.461 45.100 0.004 0.000 0.655 35 G HN 0.258 nan 8.290 nan 0.000 0.533 36 I N 1.886 122.460 120.570 0.006 0.000 2.396 36 I HA 0.261 4.431 4.170 0.000 0.000 0.289 36 I C -1.875 174.246 176.117 0.007 0.000 1.056 36 I CA -2.195 59.110 61.300 0.008 0.000 1.365 36 I CB 1.012 39.018 38.000 0.010 0.000 1.407 36 I HN -0.156 nan 8.210 nan 0.000 0.509 37 P HA 0.029 nan 4.420 nan 0.000 0.261 37 P C -1.986 175.318 177.300 0.007 0.000 1.183 37 P CA -0.809 62.295 63.100 0.006 0.000 0.761 37 P CB 0.161 31.865 31.700 0.006 0.000 0.785 38 P HA -0.246 nan 4.420 nan 0.000 0.217 38 P C 0.932 178.238 177.300 0.010 0.000 1.151 38 P CA 1.636 64.741 63.100 0.008 0.000 0.849 38 P CB -0.218 31.486 31.700 0.007 0.000 0.787 39 D N -0.875 119.530 120.400 0.009 0.000 2.309 39 D HA -0.189 4.451 4.640 0.000 0.000 0.212 39 D C 1.579 177.885 176.300 0.010 0.000 0.968 39 D CA 1.156 55.161 54.000 0.009 0.000 0.882 39 D CB -1.173 39.632 40.800 0.008 0.000 0.918 39 D HN 0.281 nan 8.370 nan 0.000 0.503 40 Q N -0.555 119.251 119.800 0.010 0.000 2.424 40 Q HA 0.085 4.425 4.340 0.000 0.000 0.204 40 Q C 0.260 176.268 176.000 0.013 0.000 0.933 40 Q CA 0.220 56.030 55.803 0.011 0.000 0.929 40 Q CB 0.254 28.998 28.738 0.010 0.000 1.037 40 Q HN 0.458 nan 8.270 nan 0.000 0.511 41 Q N 0.852 120.660 119.800 0.014 0.000 2.243 41 Q HA 0.331 4.671 4.340 0.000 0.000 0.252 41 Q C -0.542 175.468 176.000 0.018 0.000 0.909 41 Q CA -0.228 55.585 55.803 0.016 0.000 0.922 41 Q CB 1.081 29.828 28.738 0.015 0.000 1.215 41 Q HN -0.109 nan 8.270 nan 0.000 0.427 42 R N 2.405 122.918 120.500 0.021 0.000 2.513 42 R HA 0.510 4.850 4.340 0.000 0.000 0.301 42 R C -1.050 175.267 176.300 0.028 0.000 0.968 42 R CA -0.570 55.542 56.100 0.022 0.000 0.872 42 R CB 1.153 31.465 30.300 0.019 0.000 1.177 42 R HN 0.583 nan 8.270 nan 0.000 0.444 43 L N 3.972 125.209 121.223 0.023 0.000 2.325 43 L HA 0.645 4.985 4.340 0.000 0.000 0.278 43 L C -0.073 176.812 176.870 0.025 0.000 1.023 43 L CA -0.780 54.076 54.840 0.028 0.000 0.811 43 L CB 1.508 43.573 42.059 0.010 0.000 1.249 43 L HN 0.427 nan 8.230 nan 0.000 0.431 44 I N 2.160 122.772 120.570 0.070 0.000 2.582 44 I HA 0.480 4.650 4.170 0.000 0.000 0.292 44 I C -1.238 174.988 176.117 0.182 0.000 1.066 44 I CA -0.453 60.897 61.300 0.084 0.000 1.053 44 I CB 2.305 40.356 38.000 0.087 0.000 1.241 44 I HN 0.337 nan 8.210 nan 0.000 0.421 45 F N 4.799 124.697 119.950 -0.087 0.000 2.628 45 F HA 0.635 5.162 4.527 0.000 0.000 0.309 45 F C 0.312 176.069 175.800 -0.072 0.000 1.108 45 F CA -0.288 57.668 58.000 -0.072 0.000 0.971 45 F CB 1.994 40.899 39.000 -0.158 0.000 1.279 45 F HN 0.650 nan 8.300 nan 0.000 0.441 46 A N 3.212 125.652 122.820 -0.634 0.000 2.822 46 A HA 0.167 4.487 4.320 0.000 0.000 0.287 46 A C 1.656 179.131 177.584 -0.181 0.000 1.479 46 A CA 1.611 53.389 52.037 -0.431 0.000 0.779 46 A CB -2.255 16.552 19.000 -0.321 0.000 1.022 46 A HN 2.797 nan 8.150 nan 0.000 0.532 47 G N -2.065 106.650 108.800 -0.143 0.000 2.189 47 G HA2 -0.137 3.823 3.960 0.000 0.000 0.267 47 G HA3 -0.137 3.823 3.960 0.000 0.000 0.267 47 G C 0.012 174.880 174.900 -0.052 0.000 0.975 47 G CA 1.589 46.637 45.100 -0.087 0.000 0.644 47 G HN 2.291 nan 8.290 nan 0.000 0.537 48 K N -0.553 119.822 120.400 -0.041 0.000 2.444 48 K HA 0.748 5.068 4.320 0.000 0.000 0.252 48 K C -0.300 176.286 176.600 -0.022 0.000 0.993 48 K CA -1.126 55.148 56.287 -0.021 0.000 0.847 48 K CB 1.138 33.636 32.500 -0.003 0.000 1.340 48 K HN 0.128 nan 8.250 nan 0.000 0.446 49 Q N 1.609 121.402 119.800 -0.011 0.000 2.296 49 Q HA 0.234 4.574 4.340 0.000 0.000 0.262 49 Q C -0.727 175.258 176.000 -0.024 0.000 0.981 49 Q CA -0.387 55.410 55.803 -0.009 0.000 0.905 49 Q CB 0.487 29.229 28.738 0.007 0.000 1.186 49 Q HN 0.577 nan 8.270 nan 0.000 0.399 50 L N 3.187 124.373 121.223 -0.061 0.000 2.418 50 L HA 0.258 4.598 4.340 0.000 0.000 0.265 50 L C 0.101 177.003 176.870 0.054 0.000 1.143 50 L CA -0.171 54.618 54.840 -0.086 0.000 0.809 50 L CB 0.695 42.627 42.059 -0.211 0.000 1.124 50 L HN 0.605 nan 8.230 nan 0.000 0.456 51 E N 0.830 121.130 120.200 0.167 0.000 2.197 51 E HA 0.066 4.416 4.350 0.000 0.000 0.281 51 E C -0.268 176.406 176.600 0.122 0.000 0.995 51 E CA -0.685 55.797 56.400 0.135 0.000 0.808 51 E CB 1.544 31.328 29.700 0.140 0.000 1.093 51 E HN 0.470 nan 8.360 nan 0.000 0.394 52 D N 2.624 123.068 120.400 0.073 0.000 2.203 52 D HA -0.137 4.504 4.640 0.000 0.000 0.199 52 D C 1.659 177.989 176.300 0.049 0.000 0.997 52 D CA 1.276 55.309 54.000 0.054 0.000 0.863 52 D CB -0.038 40.783 40.800 0.035 0.000 0.928 52 D HN 0.688 nan 8.370 nan 0.000 0.458 53 G N -0.680 108.147 108.800 0.045 0.000 3.042 53 G HA2 -0.037 3.923 3.960 0.000 0.000 0.212 53 G HA3 -0.037 3.923 3.960 0.000 0.000 0.212 53 G C 0.800 175.707 174.900 0.012 0.000 1.166 53 G CA -0.248 44.866 45.100 0.023 0.000 0.767 53 G HN -0.014 nan 8.290 nan 0.000 0.546 54 R N 0.707 121.228 120.500 0.035 0.000 2.528 54 R HA 0.451 4.792 4.340 0.000 0.000 0.271 54 R C 0.440 176.741 176.300 0.003 0.000 1.056 54 R CA -0.126 55.959 56.100 -0.023 0.000 1.117 54 R CB 0.769 31.033 30.300 -0.059 0.000 1.085 54 R HN 0.235 nan 8.270 nan 0.000 0.530 55 T N -2.308 112.201 114.554 -0.074 0.000 2.944 55 T HA 0.340 4.691 4.350 0.000 0.000 0.284 55 T C 1.838 176.540 174.700 0.002 0.000 1.010 55 T CA -0.894 61.188 62.100 -0.029 0.000 1.025 55 T CB 0.851 69.688 68.868 -0.053 0.000 1.079 55 T HN 0.409 nan 8.240 nan 0.000 0.516 56 L N 0.964 122.197 121.223 0.016 0.000 2.043 56 L HA -0.133 4.207 4.340 0.000 0.000 0.212 56 L C 3.129 179.984 176.870 -0.026 0.000 1.075 56 L CA 1.840 56.683 54.840 0.005 0.000 0.752 56 L CB -0.838 41.191 42.059 -0.050 0.000 0.891 56 L HN 0.909 nan 8.230 nan 0.000 0.432 57 S N -0.366 115.304 115.700 -0.049 0.000 2.382 57 S HA -0.218 4.253 4.470 0.000 0.000 0.228 57 S C 1.637 176.188 174.600 -0.082 0.000 1.027 57 S CA 1.550 59.718 58.200 -0.053 0.000 0.991 57 S CB -0.302 62.869 63.200 -0.048 0.000 0.823 57 S HN 0.394 nan 8.310 nan 0.000 0.469 58 D N 0.035 120.338 120.400 -0.162 0.000 2.190 58 D HA -0.101 4.539 4.640 0.000 0.000 0.200 58 D C 0.882 176.976 176.300 -0.342 0.000 0.992 58 D CA 1.247 55.066 54.000 -0.302 0.000 0.854 58 D CB -0.248 40.262 40.800 -0.483 0.000 0.936 58 D HN 0.672 nan 8.370 nan 0.000 0.462 59 Y N -0.417 119.866 120.300 -0.029 0.000 2.458 59 Y HA 0.168 4.718 4.550 -0.000 0.000 0.256 59 Y C 0.791 176.708 175.900 0.027 0.000 1.159 59 Y CA -0.278 57.829 58.100 0.012 0.000 1.261 59 Y CB 0.015 38.445 38.460 -0.050 0.000 1.119 59 Y HN -0.108 nan 8.280 nan 0.000 0.524 60 N N 1.068 119.819 118.700 0.084 0.000 2.747 60 N HA -0.226 4.514 4.740 0.000 0.000 0.249 60 N C -0.719 174.805 175.510 0.024 0.000 1.107 60 N CA -0.113 52.979 53.050 0.071 0.000 0.707 60 N CB -0.936 37.627 38.487 0.128 0.000 1.054 60 N HN 0.295 nan 8.380 nan 0.000 0.555 61 I N 1.826 122.312 120.570 -0.140 0.000 2.452 61 I HA 0.029 4.199 4.170 0.000 0.000 0.287 61 I C 0.883 176.932 176.117 -0.114 0.000 1.079 61 I CA 0.517 61.638 61.300 -0.299 0.000 1.387 61 I CB 0.879 38.574 38.000 -0.509 0.000 1.404 61 I HN 0.174 nan 8.210 nan 0.000 0.522 62 Q N 5.420 125.192 119.800 -0.046 0.000 3.017 62 Q HA 0.401 4.741 4.340 0.000 0.000 0.299 62 Q C -0.709 175.282 176.000 -0.015 0.000 1.046 62 Q CA -1.295 54.497 55.803 -0.018 0.000 0.821 62 Q CB 1.499 30.246 28.738 0.015 0.000 1.481 62 Q HN 0.480 nan 8.270 nan 0.000 0.494 63 K N 1.280 121.672 120.400 -0.014 0.000 2.484 63 K HA -0.027 4.293 4.320 0.000 0.000 0.280 63 K C -0.504 176.102 176.600 0.011 0.000 1.013 63 K CA 0.172 56.443 56.287 -0.027 0.000 1.029 63 K CB 0.407 32.892 32.500 -0.026 0.000 0.902 63 K HN 0.508 nan 8.250 nan 0.000 0.481 64 E N -0.913 119.276 120.200 -0.017 0.000 4.028 64 E HA -0.166 4.184 4.350 0.000 0.000 0.343 64 E C -0.683 176.067 176.600 0.250 0.000 0.700 64 E CA 1.038 57.514 56.400 0.126 0.000 1.288 64 E CB -2.114 27.703 29.700 0.194 0.000 1.677 64 E HN 0.721 nan 8.360 nan 0.000 0.424 65 S N 0.564 116.352 115.700 0.147 0.000 2.589 65 S HA 0.333 4.803 4.470 0.000 0.000 0.265 65 S C 0.478 175.227 174.600 0.249 0.000 1.342 65 S CA 0.283 58.603 58.200 0.201 0.000 1.005 65 S CB 1.034 64.302 63.200 0.113 0.000 0.909 65 S HN 0.190 nan 8.310 nan 0.000 0.555 66 T N 2.494 117.207 114.554 0.265 0.000 2.807 66 T HA 0.527 4.877 4.350 0.000 0.000 0.279 66 T C -0.529 174.266 174.700 0.158 0.000 0.993 66 T CA -0.487 61.719 62.100 0.176 0.000 0.970 66 T CB 0.452 69.351 68.868 0.051 0.000 0.950 66 T HN 0.318 nan 8.240 nan 0.000 0.441 67 L N 2.941 124.191 121.223 0.045 0.000 2.334 67 L HA 0.554 4.894 4.340 0.000 0.000 0.273 67 L C -0.265 176.550 176.870 -0.092 0.000 1.013 67 L CA -1.031 53.846 54.840 0.060 0.000 0.816 67 L CB 1.373 43.446 42.059 0.024 0.000 1.278 67 L HN 0.675 nan 8.230 nan 0.000 0.431 68 H N 1.656 120.778 119.070 0.087 0.000 2.472 68 H HA 0.538 5.095 4.556 0.001 0.000 0.335 68 H C -0.822 174.528 175.328 0.036 0.000 1.136 68 H CA -0.449 55.630 56.048 0.052 0.000 1.264 68 H CB 1.985 31.767 29.762 0.033 0.000 1.486 68 H HN 0.262 nan 8.280 nan 0.000 0.517 69 L N 3.917 125.226 121.223 0.143 0.000 2.333 69 L HA 0.573 4.913 4.340 0.000 0.000 0.280 69 L C -1.117 175.799 176.870 0.077 0.000 1.004 69 L CA -0.772 54.117 54.840 0.082 0.000 0.820 69 L CB 1.191 43.281 42.059 0.051 0.000 1.247 69 L HN 0.540 nan 8.230 nan 0.000 0.416 70 V N 2.606 122.552 119.914 0.055 0.000 3.001 70 V HA 0.703 4.823 4.120 0.000 0.000 0.314 70 V C -1.088 175.022 176.094 0.027 0.000 1.099 70 V CA -0.885 61.438 62.300 0.038 0.000 0.989 70 V CB 1.958 33.798 31.823 0.027 0.000 1.040 70 V HN 0.635 nan 8.190 nan 0.000 0.434 71 L N 3.112 124.348 121.223 0.021 0.000 2.317 71 L HA 0.692 5.032 4.340 0.000 0.000 0.281 71 L C 0.109 176.987 176.870 0.013 0.000 1.024 71 L CA -0.372 54.478 54.840 0.017 0.000 0.810 71 L CB 1.458 43.526 42.059 0.015 0.000 1.240 71 L HN 0.750 nan 8.230 nan 0.000 0.427 72 R N 4.067 124.574 120.500 0.012 0.000 2.272 72 R HA 0.434 4.774 4.340 0.000 0.000 0.323 72 R C -1.072 175.233 176.300 0.009 0.000 1.002 72 R CA -0.629 55.477 56.100 0.009 0.000 0.900 72 R CB 0.517 30.823 30.300 0.010 0.000 1.151 72 R HN 0.383 nan 8.270 nan 0.000 0.507 73 L N 0.000 121.227 121.223 0.007 0.000 2.949 73 L HA 0.000 4.340 4.340 0.000 0.000 0.249 73 L CA 0.000 54.844 54.840 0.007 0.000 0.813 73 L CB 0.000 42.063 42.059 0.006 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502