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 3prm_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 176.231 176.300 -0.116 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.556 32.600 -0.073 0.000 0.000 2 Q N 2.312 122.018 119.800 -0.156 0.000 2.325 2 Q HA 0.821 5.162 4.340 0.002 0.000 0.262 2 Q C -1.244 174.539 176.000 -0.362 0.000 0.968 2 Q CA -0.667 54.984 55.803 -0.252 0.000 0.877 2 Q CB 1.514 30.093 28.738 -0.265 0.000 1.253 2 Q HN 0.637 nan 8.270 nan 0.000 0.448 3 I N -0.894 119.444 120.570 -0.386 0.000 3.067 3 I HA 0.681 4.852 4.170 0.002 0.000 0.312 3 I C -1.218 174.579 176.117 -0.532 0.000 1.073 3 I CA -1.195 59.860 61.300 -0.409 0.000 1.016 3 I CB 1.573 39.448 38.000 -0.208 0.000 1.227 3 I HN 0.379 nan 8.210 nan 0.000 0.456 4 F N 2.097 122.020 119.950 -0.044 0.000 2.480 4 F HA 0.726 5.252 4.527 -0.001 0.000 0.329 4 F C -0.257 175.509 175.800 -0.057 0.000 1.091 4 F CA -0.880 57.094 58.000 -0.044 0.000 0.972 4 F CB 2.130 41.107 39.000 -0.038 0.000 1.150 4 F HN 0.111 nan 8.300 nan 0.000 0.467 5 V N 2.466 122.462 119.914 0.137 0.000 2.577 5 V HA 0.357 4.478 4.120 0.002 0.000 0.303 5 V C -0.595 175.508 176.094 0.015 0.000 1.042 5 V CA -1.225 61.101 62.300 0.043 0.000 0.872 5 V CB 1.866 33.701 31.823 0.019 0.000 0.998 5 V HN 0.652 nan 8.190 nan 0.000 0.423 6 K N 3.456 123.819 120.400 -0.062 0.000 2.281 6 K HA 0.516 4.838 4.320 0.002 0.000 0.272 6 K C 0.500 177.086 176.600 -0.024 0.000 1.048 6 K CA -0.306 55.935 56.287 -0.078 0.000 0.898 6 K CB 1.125 33.502 32.500 -0.206 0.000 1.128 6 K HN 0.931 nan 8.250 nan 0.000 0.460 7 T N 0.934 115.490 114.554 0.002 0.000 2.729 7 T HA 0.036 4.387 4.350 0.002 0.000 0.298 7 T C 1.230 175.948 174.700 0.030 0.000 1.013 7 T CA -0.777 61.335 62.100 0.019 0.000 0.957 7 T CB 0.435 69.313 68.868 0.016 0.000 1.130 7 T HN 0.452 nan 8.240 nan 0.000 0.526 8 L N 1.251 122.493 121.223 0.031 0.000 2.127 8 L HA 0.009 4.350 4.340 0.002 0.000 0.211 8 L C 2.706 179.591 176.870 0.025 0.000 1.089 8 L CA 2.613 57.472 54.840 0.032 0.000 0.757 8 L CB -1.514 40.560 42.059 0.025 0.000 0.899 8 L HN 1.065 nan 8.230 nan 0.000 0.434 9 T N -4.376 110.189 114.554 0.019 0.000 3.148 9 T HA 0.270 4.621 4.350 0.002 0.000 0.253 9 T C 1.518 176.225 174.700 0.012 0.000 1.134 9 T CA 0.545 62.654 62.100 0.014 0.000 1.051 9 T CB -0.183 68.691 68.868 0.010 0.000 0.959 9 T HN 0.562 nan 8.240 nan 0.000 0.525 10 G N 1.320 110.129 108.800 0.014 0.000 2.217 10 G HA2 -0.282 3.679 3.960 0.002 0.000 0.246 10 G HA3 -0.282 3.679 3.960 0.002 0.000 0.246 10 G C 0.072 174.969 174.900 -0.005 0.000 0.990 10 G CA 0.116 45.219 45.100 0.006 0.000 0.627 10 G HN 0.770 nan 8.290 nan 0.000 0.522 11 K N 1.671 122.071 120.400 0.000 0.000 2.466 11 K HA 0.270 4.591 4.320 0.002 0.000 0.278 11 K C -0.394 176.206 176.600 0.000 0.000 1.048 11 K CA 0.987 57.275 56.287 0.001 0.000 1.088 11 K CB -0.036 32.468 32.500 0.007 0.000 0.884 11 K HN 0.148 nan 8.250 nan 0.000 0.478 12 T N 6.471 121.026 114.554 0.001 0.000 2.853 12 T HA 0.290 4.642 4.350 0.002 0.000 0.317 12 T C 0.140 174.882 174.700 0.070 0.000 1.059 12 T CA -0.652 61.456 62.100 0.014 0.000 0.954 12 T CB -0.134 68.712 68.868 -0.037 0.000 0.994 12 T HN 0.536 nan 8.240 nan 0.000 0.479 13 I N 0.866 121.486 120.570 0.084 0.000 2.566 13 I HA 0.699 4.870 4.170 0.002 0.000 0.303 13 I C 0.531 176.725 176.117 0.128 0.000 0.983 13 I CA -0.927 60.426 61.300 0.089 0.000 1.235 13 I CB 1.370 39.394 38.000 0.041 0.000 1.386 13 I HN 0.424 nan 8.210 nan 0.000 0.494 14 T N 3.705 118.305 114.554 0.076 0.000 2.909 14 T HA 0.672 5.023 4.350 0.002 0.000 0.289 14 T C -0.389 174.269 174.700 -0.070 0.000 1.005 14 T CA -0.707 61.371 62.100 -0.036 0.000 1.084 14 T CB 1.470 70.309 68.868 -0.047 0.000 0.975 14 T HN 0.567 nan 8.240 nan 0.000 0.509 15 L N 1.103 122.245 121.223 -0.134 0.000 2.422 15 L HA 0.546 4.888 4.340 0.002 0.000 0.264 15 L C -0.514 176.281 176.870 -0.124 0.000 0.984 15 L CA -1.150 53.630 54.840 -0.100 0.000 0.819 15 L CB 2.497 44.509 42.059 -0.079 0.000 1.330 15 L HN 0.682 nan 8.230 nan 0.000 0.410 16 E N 2.396 122.543 120.200 -0.088 0.000 2.115 16 E HA 0.516 4.867 4.350 0.002 0.000 0.282 16 E C -1.077 175.481 176.600 -0.070 0.000 0.987 16 E CA -0.409 55.941 56.400 -0.083 0.000 0.797 16 E CB 1.191 30.853 29.700 -0.063 0.000 1.086 16 E HN 0.358 nan 8.360 nan 0.000 0.397 17 V N 0.880 120.749 119.914 -0.075 0.000 3.167 17 V HA 0.691 4.812 4.120 0.002 0.000 0.310 17 V C -0.603 175.459 176.094 -0.054 0.000 1.207 17 V CA -1.004 61.260 62.300 -0.061 0.000 1.059 17 V CB 2.106 33.888 31.823 -0.067 0.000 1.079 17 V HN 0.517 nan 8.190 nan 0.000 0.446 18 E N 1.165 121.340 120.200 -0.042 0.000 2.235 18 E HA 0.501 4.852 4.350 0.002 0.000 0.265 18 E C -2.198 174.381 176.600 -0.035 0.000 0.940 18 E CA -2.215 54.163 56.400 -0.037 0.000 0.819 18 E CB 2.007 31.691 29.700 -0.028 0.000 1.206 18 E HN 0.526 nan 8.360 nan 0.000 0.409 19 P HA -0.139 nan 4.420 nan 0.000 0.219 19 P C 1.105 178.393 177.300 -0.021 0.000 1.146 19 P CA 1.297 64.380 63.100 -0.028 0.000 0.808 19 P CB 0.213 31.898 31.700 -0.024 0.000 0.779 20 S N -2.529 113.159 115.700 -0.019 0.000 2.562 20 S HA 0.004 4.475 4.470 0.002 0.000 0.221 20 S C 0.740 175.333 174.600 -0.012 0.000 0.975 20 S CA -0.206 57.984 58.200 -0.015 0.000 0.918 20 S CB -0.856 62.335 63.200 -0.015 0.000 0.772 20 S HN -0.026 nan 8.310 nan 0.000 0.531 21 D N 3.709 124.101 120.400 -0.014 0.000 2.455 21 D HA 0.142 4.783 4.640 0.002 0.000 0.241 21 D C 0.659 176.960 176.300 0.002 0.000 1.138 21 D CA 0.686 54.680 54.000 -0.010 0.000 0.877 21 D CB 1.344 42.133 40.800 -0.018 0.000 1.187 21 D HN 0.544 nan 8.370 nan 0.000 0.451 22 T N -0.355 114.202 114.554 0.006 0.000 2.868 22 T HA 0.143 4.494 4.350 0.002 0.000 0.292 22 T C 1.841 176.557 174.700 0.027 0.000 1.028 22 T CA -0.908 61.204 62.100 0.021 0.000 1.059 22 T CB 0.820 69.699 68.868 0.018 0.000 0.991 22 T HN 0.138 nan 8.240 nan 0.000 0.531 23 I N 0.532 121.132 120.570 0.051 0.000 2.361 23 I HA -0.103 4.068 4.170 0.002 0.000 0.251 23 I C 2.504 178.636 176.117 0.026 0.000 1.133 23 I CA 1.424 62.752 61.300 0.046 0.000 1.413 23 I CB -1.378 36.672 38.000 0.084 0.000 1.073 23 I HN 0.893 nan 8.210 nan 0.000 0.424 24 E N 0.799 121.014 120.200 0.025 0.000 2.153 24 E HA -0.191 4.160 4.350 0.002 0.000 0.194 24 E C 1.948 178.552 176.600 0.008 0.000 0.988 24 E CA 1.005 57.415 56.400 0.016 0.000 0.811 24 E CB 0.051 29.761 29.700 0.016 0.000 0.746 24 E HN 0.549 nan 8.360 nan 0.000 0.466 25 N N -0.714 117.990 118.700 0.006 0.000 2.171 25 N HA -0.120 4.622 4.740 0.002 0.000 0.184 25 N C 1.823 177.329 175.510 -0.006 0.000 1.021 25 N CA 0.874 53.923 53.050 -0.002 0.000 0.854 25 N CB 0.256 38.740 38.487 -0.004 0.000 0.994 25 N HN -0.001 nan 8.380 nan 0.000 0.426 26 V N 2.176 122.086 119.914 -0.007 0.000 2.255 26 V HA -0.263 3.858 4.120 0.002 0.000 0.247 26 V C 2.054 178.142 176.094 -0.010 0.000 1.051 26 V CA 1.686 63.978 62.300 -0.015 0.000 1.018 26 V CB -0.426 31.385 31.823 -0.020 0.000 0.641 26 V HN 0.283 nan 8.190 nan 0.000 0.445 27 K N 0.217 120.615 120.400 -0.003 0.000 2.103 27 K HA -0.175 4.146 4.320 0.002 0.000 0.207 27 K C 2.226 178.826 176.600 -0.001 0.000 1.048 27 K CA 1.544 57.831 56.287 0.000 0.000 0.930 27 K CB -0.402 32.101 32.500 0.005 0.000 0.716 27 K HN 0.511 nan 8.250 nan 0.000 0.444 28 A N 1.602 124.421 122.820 -0.002 0.000 1.929 28 A HA -0.134 4.187 4.320 0.002 0.000 0.216 28 A C 1.855 179.436 177.584 -0.005 0.000 1.176 28 A CA 1.241 53.276 52.037 -0.002 0.000 0.628 28 A CB -0.164 18.834 19.000 -0.002 0.000 0.816 28 A HN 0.159 nan 8.150 nan 0.000 0.444 29 K N -0.391 120.003 120.400 -0.009 0.000 2.148 29 K HA 0.012 4.333 4.320 0.002 0.000 0.204 29 K C 1.656 178.250 176.600 -0.010 0.000 1.050 29 K CA 1.308 57.588 56.287 -0.012 0.000 0.942 29 K CB -0.280 32.208 32.500 -0.019 0.000 0.724 29 K HN 0.523 nan 8.250 nan 0.000 0.446 30 I N 0.941 121.506 120.570 -0.008 0.000 2.315 30 I HA -0.287 3.884 4.170 0.002 0.000 0.248 30 I C 2.757 178.873 176.117 -0.001 0.000 1.117 30 I CA 1.096 62.393 61.300 -0.004 0.000 1.404 30 I CB -0.175 37.824 38.000 -0.002 0.000 1.071 30 I HN 0.271 nan 8.210 nan 0.000 0.419 31 Q N 1.188 120.987 119.800 -0.001 0.000 2.030 31 Q HA -0.284 4.057 4.340 0.002 0.000 0.204 31 Q C 1.669 177.668 176.000 -0.001 0.000 0.986 31 Q CA 2.361 58.164 55.803 0.000 0.000 0.843 31 Q CB -0.010 28.729 28.738 0.001 0.000 0.904 31 Q HN 0.405 nan 8.270 nan 0.000 0.420 32 D N -0.064 120.335 120.400 -0.003 0.000 2.149 32 D HA -0.168 4.473 4.640 0.002 0.000 0.198 32 D C 1.652 177.951 176.300 -0.003 0.000 0.990 32 D CA 1.466 55.464 54.000 -0.003 0.000 0.839 32 D CB -0.008 40.788 40.800 -0.006 0.000 0.948 32 D HN 0.237 nan 8.370 nan 0.000 0.460 33 K N -0.229 120.169 120.400 -0.003 0.000 2.166 33 K HA 0.008 4.329 4.320 0.002 0.000 0.201 33 K C 1.073 177.673 176.600 0.001 0.000 1.052 33 K CA 0.863 57.148 56.287 -0.002 0.000 0.969 33 K CB 0.507 33.004 32.500 -0.004 0.000 0.761 33 K HN -0.106 nan 8.250 nan 0.000 0.459 34 E N -1.251 118.950 120.200 0.002 0.000 2.641 34 E HA 0.131 4.482 4.350 0.002 0.000 0.224 34 E C 0.319 176.922 176.600 0.004 0.000 0.951 34 E CA 0.579 56.981 56.400 0.004 0.000 1.102 34 E CB 1.569 31.273 29.700 0.006 0.000 1.091 34 E HN 0.440 nan 8.360 nan 0.000 0.507 35 G N 2.262 111.064 108.800 0.003 0.000 2.160 35 G HA2 -0.284 3.678 3.960 0.002 0.000 0.251 35 G HA3 -0.284 3.678 3.960 0.002 0.000 0.251 35 G C 0.164 175.066 174.900 0.004 0.000 1.008 35 G CA 0.344 45.446 45.100 0.003 0.000 0.724 35 G HN 0.214 nan 8.290 nan 0.000 0.514 36 I N 1.325 121.898 120.570 0.004 0.000 2.321 36 I HA 0.348 4.519 4.170 0.002 0.000 0.291 36 I C -1.977 174.143 176.117 0.005 0.000 0.998 36 I CA -2.599 58.704 61.300 0.006 0.000 1.227 36 I CB 1.733 39.738 38.000 0.007 0.000 1.368 36 I HN -0.169 nan 8.210 nan 0.000 0.466 37 P HA 0.045 nan 4.420 nan 0.000 0.266 37 P C -1.983 175.321 177.300 0.006 0.000 1.195 37 P CA -0.967 62.136 63.100 0.005 0.000 0.768 37 P CB 0.100 31.803 31.700 0.005 0.000 0.838 38 P HA -0.176 nan 4.420 nan 0.000 0.217 38 P C 0.704 178.009 177.300 0.009 0.000 1.150 38 P CA 1.458 64.563 63.100 0.007 0.000 0.832 38 P CB -0.043 31.661 31.700 0.007 0.000 0.787 39 D N -0.168 120.236 120.400 0.008 0.000 2.228 39 D HA -0.176 4.465 4.640 0.002 0.000 0.203 39 D C 1.867 178.172 176.300 0.009 0.000 0.988 39 D CA 1.148 55.153 54.000 0.009 0.000 0.864 39 D CB -0.520 40.284 40.800 0.007 0.000 0.928 39 D HN 0.395 nan 8.370 nan 0.000 0.469 40 Q N -0.449 119.356 119.800 0.009 0.000 2.392 40 Q HA 0.107 4.448 4.340 0.002 0.000 0.203 40 Q C 0.248 176.255 176.000 0.011 0.000 0.917 40 Q CA 0.098 55.907 55.803 0.010 0.000 0.939 40 Q CB 0.486 29.229 28.738 0.009 0.000 1.063 40 Q HN 0.366 nan 8.270 nan 0.000 0.516 41 Q N 1.110 120.917 119.800 0.012 0.000 2.243 41 Q HA 0.371 4.712 4.340 0.002 0.000 0.252 41 Q C -0.646 175.363 176.000 0.015 0.000 0.909 41 Q CA -0.005 55.806 55.803 0.014 0.000 0.922 41 Q CB 1.175 29.920 28.738 0.012 0.000 1.215 41 Q HN 0.032 nan 8.270 nan 0.000 0.427 42 R N 2.455 122.965 120.500 0.018 0.000 2.451 42 R HA 0.462 4.803 4.340 0.002 0.000 0.307 42 R C -1.005 175.308 176.300 0.023 0.000 0.965 42 R CA -0.491 55.619 56.100 0.017 0.000 0.865 42 R CB 1.241 31.551 30.300 0.016 0.000 1.174 42 R HN 0.427 nan 8.270 nan 0.000 0.455 43 L N 4.684 125.915 121.223 0.014 0.000 2.295 43 L HA 0.588 4.929 4.340 0.002 0.000 0.285 43 L C -0.452 176.427 176.870 0.014 0.000 1.035 43 L CA -0.693 54.158 54.840 0.019 0.000 0.806 43 L CB 1.428 43.484 42.059 -0.004 0.000 1.214 43 L HN 0.492 nan 8.230 nan 0.000 0.426 44 I N 3.019 123.631 120.570 0.069 0.000 2.582 44 I HA 0.456 4.627 4.170 0.002 0.000 0.292 44 I C -1.185 175.045 176.117 0.190 0.000 1.066 44 I CA -0.418 60.924 61.300 0.071 0.000 1.053 44 I CB 2.367 40.394 38.000 0.045 0.000 1.241 44 I HN 0.369 nan 8.210 nan 0.000 0.421 45 F N 4.913 124.820 119.950 -0.072 0.000 2.588 45 F HA 0.598 5.126 4.527 0.001 0.000 0.314 45 F C 0.439 176.217 175.800 -0.036 0.000 1.134 45 F CA -0.516 57.463 58.000 -0.035 0.000 0.961 45 F CB 1.839 40.786 39.000 -0.089 0.000 1.239 45 F HN 0.628 nan 8.300 nan 0.000 0.448 46 A N 3.781 126.135 122.820 -0.778 0.000 2.596 46 A HA 0.103 4.424 4.320 0.002 0.000 0.300 46 A C 1.528 178.969 177.584 -0.239 0.000 1.495 46 A CA 1.689 53.394 52.037 -0.554 0.000 0.769 46 A CB -2.169 16.450 19.000 -0.635 0.000 1.047 46 A HN 2.677 nan 8.150 nan 0.000 0.436 47 G N -1.972 106.719 108.800 -0.181 0.000 2.162 47 G HA2 -0.266 3.695 3.960 0.002 0.000 0.260 47 G HA3 -0.266 3.695 3.960 0.002 0.000 0.260 47 G C 0.030 174.889 174.900 -0.068 0.000 0.976 47 G CA 0.986 46.017 45.100 -0.115 0.000 0.655 47 G HN 1.106 nan 8.290 nan 0.000 0.533 48 K N 0.276 120.643 120.400 -0.056 0.000 2.324 48 K HA 0.419 4.740 4.320 0.002 0.000 0.253 48 K C 0.073 176.649 176.600 -0.041 0.000 0.932 48 K CA -0.745 55.528 56.287 -0.023 0.000 0.799 48 K CB 1.985 34.500 32.500 0.025 0.000 1.154 48 K HN 0.408 nan 8.250 nan 0.000 0.425 49 Q N 3.157 122.944 119.800 -0.023 0.000 2.332 49 Q HA 0.208 4.549 4.340 0.002 0.000 0.263 49 Q C -0.667 175.301 176.000 -0.053 0.000 0.979 49 Q CA -0.248 55.538 55.803 -0.027 0.000 0.885 49 Q CB 0.559 29.296 28.738 -0.002 0.000 1.218 49 Q HN 0.449 nan 8.270 nan 0.000 0.405 50 L N 3.241 124.397 121.223 -0.113 0.000 2.375 50 L HA 0.359 4.700 4.340 0.002 0.000 0.271 50 L C 0.019 176.919 176.870 0.051 0.000 1.107 50 L CA -0.469 54.266 54.840 -0.174 0.000 0.806 50 L CB 1.006 42.852 42.059 -0.355 0.000 1.146 50 L HN 0.648 nan 8.230 nan 0.000 0.447 51 E N 0.984 121.315 120.200 0.218 0.000 2.191 51 E HA 0.084 4.435 4.350 0.002 0.000 0.278 51 E C -0.358 176.321 176.600 0.133 0.000 0.972 51 E CA -0.737 55.758 56.400 0.159 0.000 0.804 51 E CB 1.744 31.542 29.700 0.164 0.000 1.110 51 E HN 0.496 nan 8.360 nan 0.000 0.394 52 D N 2.797 123.245 120.400 0.079 0.000 2.133 52 D HA -0.154 4.487 4.640 0.002 0.000 0.192 52 D C 1.710 178.042 176.300 0.053 0.000 1.001 52 D CA 1.594 55.628 54.000 0.057 0.000 0.844 52 D CB -0.157 40.666 40.800 0.038 0.000 0.944 52 D HN 0.707 nan 8.370 nan 0.000 0.447 53 G N -0.432 108.396 108.800 0.047 0.000 2.985 53 G HA2 -0.018 3.943 3.960 0.002 0.000 0.209 53 G HA3 -0.018 3.943 3.960 0.002 0.000 0.209 53 G C 0.541 175.457 174.900 0.027 0.000 1.165 53 G CA -0.214 44.905 45.100 0.030 0.000 0.776 53 G HN 0.146 nan 8.290 nan 0.000 0.541 54 R N 0.128 120.659 120.500 0.053 0.000 2.549 54 R HA 0.503 4.844 4.340 0.002 0.000 0.267 54 R C 0.266 176.593 176.300 0.046 0.000 1.045 54 R CA -0.326 55.784 56.100 0.018 0.000 1.115 54 R CB 0.603 30.878 30.300 -0.042 0.000 1.121 54 R HN 0.163 nan 8.270 nan 0.000 0.543 55 T N -1.772 112.780 114.554 -0.004 0.000 2.934 55 T HA 0.254 4.605 4.350 0.002 0.000 0.283 55 T C 1.559 176.299 174.700 0.067 0.000 1.005 55 T CA -0.876 61.235 62.100 0.018 0.000 1.041 55 T CB 0.785 69.644 68.868 -0.015 0.000 1.042 55 T HN 0.441 nan 8.240 nan 0.000 0.505 56 L N 1.295 122.556 121.223 0.063 0.000 2.012 56 L HA -0.133 4.209 4.340 0.002 0.000 0.210 56 L C 3.164 180.059 176.870 0.042 0.000 1.073 56 L CA 1.739 56.616 54.840 0.062 0.000 0.748 56 L CB -1.002 41.045 42.059 -0.020 0.000 0.891 56 L HN 0.937 nan 8.230 nan 0.000 0.431 57 S N 0.167 115.868 115.700 0.002 0.000 2.381 57 S HA -0.282 4.190 4.470 0.002 0.000 0.230 57 S C 1.590 176.175 174.600 -0.025 0.000 1.052 57 S CA 2.184 60.378 58.200 -0.010 0.000 1.068 57 S CB -0.351 62.837 63.200 -0.020 0.000 0.918 57 S HN 0.446 nan 8.310 nan 0.000 0.448 58 D N -0.578 119.770 120.400 -0.086 0.000 2.221 58 D HA -0.071 4.571 4.640 0.002 0.000 0.204 58 D C 0.899 177.037 176.300 -0.270 0.000 0.982 58 D CA 1.046 54.921 54.000 -0.208 0.000 0.857 58 D CB -0.280 40.302 40.800 -0.364 0.000 0.934 58 D HN 0.600 nan 8.370 nan 0.000 0.475 59 Y N -0.230 120.087 120.300 0.027 0.000 2.485 59 Y HA 0.147 4.699 4.550 0.003 0.000 0.260 59 Y C 0.288 176.251 175.900 0.105 0.000 1.173 59 Y CA -0.439 57.708 58.100 0.079 0.000 1.252 59 Y CB -0.477 38.031 38.460 0.079 0.000 1.123 59 Y HN -0.157 nan 8.280 nan 0.000 0.524 60 N N 0.133 118.928 118.700 0.158 0.000 2.708 60 N HA -0.232 4.509 4.740 0.002 0.000 0.249 60 N C -0.810 174.748 175.510 0.080 0.000 1.097 60 N CA 0.488 53.611 53.050 0.122 0.000 0.710 60 N CB -1.354 37.220 38.487 0.146 0.000 1.032 60 N HN 0.279 nan 8.380 nan 0.000 0.551 61 I N 1.110 121.650 120.570 -0.049 0.000 2.505 61 I HA -0.039 4.132 4.170 0.002 0.000 0.287 61 I C 0.874 176.914 176.117 -0.127 0.000 1.104 61 I CA 0.521 61.654 61.300 -0.278 0.000 1.387 61 I CB 0.336 38.065 38.000 -0.452 0.000 1.404 61 I HN 0.141 nan 8.210 nan 0.000 0.528 62 Q N 5.810 125.559 119.800 -0.085 0.000 2.418 62 Q HA 0.317 4.658 4.340 0.002 0.000 0.276 62 Q C -0.305 175.666 176.000 -0.049 0.000 1.081 62 Q CA -1.208 54.573 55.803 -0.036 0.000 0.864 62 Q CB 1.716 30.462 28.738 0.014 0.000 1.384 62 Q HN 0.460 nan 8.270 nan 0.000 0.467 63 K N 0.879 121.255 120.400 -0.041 0.000 2.548 63 K HA -0.209 4.112 4.320 0.002 0.000 0.277 63 K C -0.531 176.063 176.600 -0.010 0.000 1.001 63 K CA 1.263 57.519 56.287 -0.051 0.000 1.102 63 K CB 0.129 32.609 32.500 -0.033 0.000 0.848 63 K HN 0.715 nan 8.250 nan 0.000 0.487 64 E N 0.388 120.563 120.200 -0.042 0.000 3.801 64 E HA -0.183 4.168 4.350 0.002 0.000 0.319 64 E C -0.815 175.944 176.600 0.265 0.000 0.784 64 E CA 1.013 57.498 56.400 0.143 0.000 1.183 64 E CB -1.225 28.603 29.700 0.214 0.000 1.601 64 E HN 0.685 nan 8.360 nan 0.000 0.441 65 S N 0.618 116.392 115.700 0.122 0.000 2.579 65 S HA 0.284 4.755 4.470 0.002 0.000 0.275 65 S C 0.247 174.989 174.600 0.237 0.000 1.345 65 S CA -0.010 58.287 58.200 0.162 0.000 1.031 65 S CB 1.217 64.359 63.200 -0.096 0.000 0.892 65 S HN 0.148 nan 8.310 nan 0.000 0.529 66 T N 3.663 118.401 114.554 0.306 0.000 2.770 66 T HA 0.461 4.812 4.350 0.002 0.000 0.283 66 T C -0.205 174.637 174.700 0.237 0.000 0.988 66 T CA -0.496 61.743 62.100 0.230 0.000 0.957 66 T CB 0.236 69.166 68.868 0.105 0.000 0.930 66 T HN 0.331 nan 8.240 nan 0.000 0.443 67 L N 3.492 124.785 121.223 0.116 0.000 2.343 67 L HA 0.505 4.846 4.340 0.002 0.000 0.275 67 L C 0.518 177.406 176.870 0.029 0.000 1.056 67 L CA -1.130 53.802 54.840 0.154 0.000 0.804 67 L CB 0.838 42.932 42.059 0.058 0.000 1.203 67 L HN 0.553 nan 8.230 nan 0.000 0.440 68 H N 2.747 121.875 119.070 0.096 0.000 2.473 68 H HA 0.350 4.907 4.556 0.003 0.000 0.327 68 H C -0.856 174.493 175.328 0.036 0.000 1.105 68 H CA -0.718 55.363 56.048 0.055 0.000 1.280 68 H CB 2.749 32.534 29.762 0.037 0.000 1.450 68 H HN 0.245 nan 8.280 nan 0.000 0.492 69 L N 4.253 125.545 121.223 0.114 0.000 2.298 69 L HA 0.319 4.660 4.340 0.002 0.000 0.284 69 L C -1.180 175.731 176.870 0.068 0.000 1.013 69 L CA -0.530 54.352 54.840 0.071 0.000 0.824 69 L CB 1.012 43.094 42.059 0.039 0.000 1.221 69 L HN 0.284 nan 8.230 nan 0.000 0.418 70 V N 5.974 125.922 119.914 0.056 0.000 2.513 70 V HA 0.474 4.595 4.120 0.002 0.000 0.299 70 V C 0.197 176.307 176.094 0.027 0.000 1.035 70 V CA -0.688 61.635 62.300 0.039 0.000 0.889 70 V CB 1.716 33.559 31.823 0.033 0.000 0.988 70 V HN 0.639 nan 8.190 nan 0.000 0.440 71 L N 3.677 124.913 121.223 0.021 0.000 2.379 71 L HA 0.600 4.941 4.340 0.002 0.000 0.269 71 L C 0.440 177.318 176.870 0.013 0.000 1.084 71 L CA -0.610 54.240 54.840 0.016 0.000 0.802 71 L CB 1.038 43.106 42.059 0.014 0.000 1.175 71 L HN 0.641 nan 8.230 nan 0.000 0.448 72 R N 2.537 123.044 120.500 0.011 0.000 2.298 72 R HA 0.527 4.868 4.340 0.002 0.000 0.310 72 R C -1.418 174.886 176.300 0.008 0.000 1.068 72 R CA -0.305 55.801 56.100 0.009 0.000 0.957 72 R CB 0.471 30.776 30.300 0.009 0.000 1.003 72 R HN 0.562 nan 8.270 nan 0.000 0.454 73 L N 5.386 126.613 121.223 0.007 0.000 2.333 73 L HA 0.587 4.928 4.340 0.002 0.000 0.280 73 L C 0.077 176.951 176.870 0.005 0.000 1.004 73 L CA -0.818 54.026 54.840 0.006 0.000 0.820 73 L CB 1.872 43.935 42.059 0.006 0.000 1.247 73 L HN 0.675 nan 8.230 nan 0.000 0.416 74 R N 1.526 122.029 120.500 0.005 0.000 2.807 74 R HA 0.895 5.236 4.340 0.002 0.000 0.276 74 R C -0.445 175.858 176.300 0.004 0.000 0.979 74 R CA -0.879 55.223 56.100 0.004 0.000 0.928 74 R CB 2.577 32.880 30.300 0.005 0.000 1.191 74 R HN 0.797 nan 8.270 nan 0.000 0.471 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 75 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925