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 3f1h_1_2 DATA FIRST_RESID 1 DATA SEQUENCE MKLSEVRKQL EEARKLSPVE LEKLVREKKR ELMELRFQAS IGQLSQNHKI DATA SEQUENCE RDLKRQIARL LT 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 1.705 122.111 120.400 0.010 0.000 2.020 2 K HA -0.113 4.207 4.320 0.000 0.000 0.212 2 K C 2.003 178.606 176.600 0.006 0.000 1.050 2 K CA 1.954 58.246 56.287 0.009 0.000 0.929 2 K CB -1.444 31.063 32.500 0.012 0.000 0.714 2 K HN 0.592 nan 8.250 nan 0.000 0.443 3 L N 1.387 122.614 121.223 0.006 0.000 2.013 3 L HA -0.394 3.946 4.340 0.000 0.000 0.239 3 L C 2.204 179.076 176.870 0.003 0.000 1.100 3 L CA 2.307 57.150 54.840 0.004 0.000 0.826 3 L CB -0.694 41.367 42.059 0.005 0.000 0.921 3 L HN 0.200 nan 8.230 nan 0.000 0.445 4 S N -0.364 115.338 115.700 0.003 0.000 2.426 4 S HA -0.365 4.105 4.470 0.000 0.000 0.259 4 S C 1.471 176.072 174.600 0.002 0.000 1.096 4 S CA 2.365 60.567 58.200 0.003 0.000 1.219 4 S CB -0.755 62.447 63.200 0.003 0.000 1.124 4 S HN 0.631 nan 8.310 nan 0.000 0.436 5 E N 0.767 120.968 120.200 0.002 0.000 2.017 5 E HA -0.073 4.277 4.350 0.000 0.000 0.193 5 E C 2.111 178.711 176.600 0.000 0.000 0.997 5 E CA 1.178 57.579 56.400 0.001 0.000 0.804 5 E CB -0.737 28.964 29.700 0.002 0.000 0.757 5 E HN 0.306 nan 8.360 nan 0.000 0.448 6 V N 1.159 121.073 119.914 0.000 0.000 2.324 6 V HA -0.296 3.824 4.120 0.000 0.000 0.250 6 V C 2.530 178.623 176.094 -0.001 0.000 1.060 6 V CA 2.129 64.428 62.300 -0.001 0.000 1.042 6 V CB -0.527 31.295 31.823 -0.002 0.000 0.650 6 V HN 0.243 nan 8.190 nan 0.000 0.450 7 R N -0.208 120.291 120.500 -0.000 0.000 2.075 7 R HA -0.136 4.204 4.340 0.000 0.000 0.232 7 R C 2.483 178.782 176.300 -0.001 0.000 1.126 7 R CA 1.474 57.574 56.100 -0.000 0.000 0.963 7 R CB -0.186 30.115 30.300 0.000 0.000 0.858 7 R HN 0.452 nan 8.270 nan 0.000 0.435 8 K N 0.633 121.033 120.400 -0.000 0.000 2.063 8 K HA -0.213 4.107 4.320 0.000 0.000 0.208 8 K C 1.864 178.464 176.600 -0.001 0.000 1.048 8 K CA 2.029 58.315 56.287 -0.000 0.000 0.928 8 K CB -0.068 32.432 32.500 -0.000 0.000 0.713 8 K HN 0.393 nan 8.250 nan 0.000 0.442 9 Q N 0.299 120.098 119.800 -0.001 0.000 2.557 9 Q HA -0.047 4.293 4.340 0.000 0.000 0.217 9 Q C 1.321 177.320 176.000 -0.003 0.000 0.978 9 Q CA 0.729 56.531 55.803 -0.002 0.000 0.950 9 Q CB -0.045 28.691 28.738 -0.003 0.000 0.991 9 Q HN 0.314 nan 8.270 nan 0.000 0.533 10 L N -0.809 120.412 121.223 -0.002 0.000 2.467 10 L HA 0.130 4.470 4.340 0.000 0.000 0.213 10 L C 1.302 178.170 176.870 -0.002 0.000 1.053 10 L CA 0.232 55.071 54.840 -0.002 0.000 0.847 10 L CB 0.207 42.264 42.059 -0.002 0.000 1.075 10 L HN 0.097 nan 8.230 nan 0.000 0.479 11 E N 0.355 120.554 120.200 -0.002 0.000 2.427 11 E HA -0.161 4.189 4.350 0.000 0.000 0.196 11 E C 1.727 178.326 176.600 -0.002 0.000 1.028 11 E CA 0.335 56.734 56.400 -0.001 0.000 0.864 11 E CB 0.068 29.767 29.700 -0.001 0.000 0.813 11 E HN 0.370 nan 8.360 nan 0.000 0.514 12 E N 0.591 120.790 120.200 -0.002 0.000 2.122 12 E HA -0.026 4.324 4.350 0.000 0.000 0.190 12 E C 1.455 178.053 176.600 -0.002 0.000 0.977 12 E CA 0.678 57.077 56.400 -0.002 0.000 0.820 12 E CB -0.002 29.697 29.700 -0.002 0.000 0.770 12 E HN 0.220 nan 8.360 nan 0.000 0.462 13 A N 1.405 124.224 122.820 -0.003 0.000 2.264 13 A HA -0.017 4.303 4.320 0.000 0.000 0.207 13 A C 0.776 178.359 177.584 -0.003 0.000 1.196 13 A CA 0.013 52.048 52.037 -0.003 0.000 0.778 13 A CB -0.425 18.572 19.000 -0.004 0.000 0.779 13 A HN 0.084 nan 8.150 nan 0.000 0.483 14 R N 0.531 121.029 120.500 -0.002 0.000 2.893 14 R HA 0.212 4.552 4.340 0.000 0.000 0.243 14 R C 0.007 176.305 176.300 -0.002 0.000 1.481 14 R CA -0.052 56.047 56.100 -0.002 0.000 1.250 14 R CB 0.224 30.523 30.300 -0.002 0.000 1.213 14 R HN 0.251 nan 8.270 nan 0.000 0.609 15 K N 0.714 121.112 120.400 -0.002 0.000 2.603 15 K HA 0.188 4.508 4.320 0.000 0.000 0.205 15 K C 0.470 177.069 176.600 -0.002 0.000 1.500 15 K CA 0.152 56.437 56.287 -0.002 0.000 1.059 15 K CB 0.969 33.467 32.500 -0.003 0.000 1.416 15 K HN 0.198 nan 8.250 nan 0.000 0.562 16 L N 0.987 122.208 121.223 -0.003 0.000 3.425 16 L HA 0.279 4.619 4.340 0.000 0.000 0.330 16 L C 1.395 178.263 176.870 -0.003 0.000 1.317 16 L CA 0.140 54.978 54.840 -0.003 0.000 0.940 16 L CB 0.283 42.340 42.059 -0.003 0.000 1.378 16 L HN -0.067 nan 8.230 nan 0.000 0.611 17 S N 2.432 118.131 115.700 -0.003 0.000 2.490 17 S HA -0.169 4.301 4.470 0.000 0.000 0.243 17 S C -0.384 174.214 174.600 -0.003 0.000 1.052 17 S CA 2.371 60.569 58.200 -0.003 0.000 1.254 17 S CB -0.451 62.747 63.200 -0.002 0.000 1.191 17 S HN 0.258 nan 8.310 nan 0.000 0.422 18 P HA -0.142 nan 4.420 nan 0.000 0.218 18 P C 1.669 178.967 177.300 -0.003 0.000 1.165 18 P CA 1.903 65.001 63.100 -0.003 0.000 0.922 18 P CB -0.341 31.357 31.700 -0.002 0.000 0.794 19 V N -0.088 119.824 119.914 -0.003 0.000 2.252 19 V HA -0.260 3.860 4.120 0.000 0.000 0.249 19 V C 2.420 178.512 176.094 -0.004 0.000 1.056 19 V CA 2.034 64.331 62.300 -0.004 0.000 1.022 19 V CB -1.330 30.491 31.823 -0.004 0.000 0.641 19 V HN 0.100 nan 8.190 nan 0.000 0.445 20 E N 0.261 120.459 120.200 -0.004 0.000 2.038 20 E HA -0.181 4.169 4.350 0.000 0.000 0.195 20 E C 2.256 178.852 176.600 -0.006 0.000 1.000 20 E CA 1.381 57.777 56.400 -0.005 0.000 0.803 20 E CB -0.504 29.193 29.700 -0.005 0.000 0.750 20 E HN 0.554 nan 8.360 nan 0.000 0.448 21 L N 1.002 122.222 121.223 -0.005 0.000 2.012 21 L HA -0.235 4.105 4.340 0.000 0.000 0.210 21 L C 2.465 179.331 176.870 -0.006 0.000 1.073 21 L CA 1.414 56.251 54.840 -0.005 0.000 0.748 21 L CB -0.428 41.629 42.059 -0.004 0.000 0.891 21 L HN 0.161 nan 8.230 nan 0.000 0.431 22 E N 0.285 120.481 120.200 -0.005 0.000 2.021 22 E HA -0.294 4.056 4.350 0.000 0.000 0.200 22 E C 2.158 178.753 176.600 -0.007 0.000 1.015 22 E CA 1.748 58.144 56.400 -0.006 0.000 0.824 22 E CB -0.155 29.542 29.700 -0.005 0.000 0.762 22 E HN 0.458 nan 8.360 nan 0.000 0.454 23 K N 0.729 121.125 120.400 -0.007 0.000 2.089 23 K HA -0.197 4.123 4.320 0.000 0.000 0.210 23 K C 2.303 178.896 176.600 -0.010 0.000 1.048 23 K CA 1.176 57.457 56.287 -0.009 0.000 0.926 23 K CB -0.307 32.188 32.500 -0.008 0.000 0.714 23 K HN 0.156 nan 8.250 nan 0.000 0.448 24 L N 0.935 122.152 121.223 -0.010 0.000 1.994 24 L HA -0.207 4.133 4.340 0.000 0.000 0.208 24 L C 2.287 179.150 176.870 -0.012 0.000 1.071 24 L CA 1.302 56.136 54.840 -0.010 0.000 0.745 24 L CB -0.243 41.811 42.059 -0.009 0.000 0.892 24 L HN 0.039 nan 8.230 nan 0.000 0.431 25 V N -0.045 119.863 119.914 -0.010 0.000 2.287 25 V HA -0.338 3.782 4.120 0.000 0.000 0.248 25 V C 2.555 178.642 176.094 -0.013 0.000 1.053 25 V CA 2.016 64.310 62.300 -0.010 0.000 1.027 25 V CB -0.809 31.010 31.823 -0.008 0.000 0.646 25 V HN 0.468 nan 8.190 nan 0.000 0.447 26 R N 0.142 120.634 120.500 -0.013 0.000 2.133 26 R HA -0.263 4.077 4.340 0.000 0.000 0.245 26 R C 2.335 178.623 176.300 -0.020 0.000 1.137 26 R CA 2.349 58.439 56.100 -0.015 0.000 0.947 26 R CB -0.498 29.793 30.300 -0.014 0.000 0.865 26 R HN 0.658 nan 8.270 nan 0.000 0.437 27 E N 0.261 120.449 120.200 -0.020 0.000 2.077 27 E HA -0.169 4.181 4.350 0.000 0.000 0.193 27 E C 2.012 178.597 176.600 -0.026 0.000 0.989 27 E CA 0.866 57.252 56.400 -0.025 0.000 0.800 27 E CB 0.037 29.724 29.700 -0.022 0.000 0.746 27 E HN 0.148 nan 8.360 nan 0.000 0.452 28 K N 1.114 121.501 120.400 -0.022 0.000 2.057 28 K HA -0.113 4.207 4.320 0.000 0.000 0.207 28 K C 1.909 178.496 176.600 -0.022 0.000 1.049 28 K CA 1.000 57.274 56.287 -0.021 0.000 0.931 28 K CB -0.165 32.325 32.500 -0.017 0.000 0.714 28 K HN 0.065 nan 8.250 nan 0.000 0.440 29 K N 0.562 120.951 120.400 -0.019 0.000 2.147 29 K HA -0.158 4.162 4.320 0.000 0.000 0.205 29 K C 2.187 178.771 176.600 -0.027 0.000 1.049 29 K CA 0.888 57.165 56.287 -0.017 0.000 0.936 29 K CB -0.145 32.348 32.500 -0.013 0.000 0.722 29 K HN 0.191 nan 8.250 nan 0.000 0.446 30 R N 1.722 122.200 120.500 -0.038 0.000 2.062 30 R HA -0.080 4.260 4.340 0.000 0.000 0.226 30 R C 1.890 178.151 176.300 -0.065 0.000 1.125 30 R CA 1.119 57.183 56.100 -0.060 0.000 0.966 30 R CB 0.036 30.299 30.300 -0.061 0.000 0.861 30 R HN 0.200 nan 8.270 nan 0.000 0.433 31 E N 0.704 120.875 120.200 -0.049 0.000 2.147 31 E HA -0.259 4.091 4.350 0.000 0.000 0.199 31 E C 1.987 178.563 176.600 -0.040 0.000 1.005 31 E CA 1.608 57.980 56.400 -0.045 0.000 0.810 31 E CB -0.206 29.472 29.700 -0.036 0.000 0.736 31 E HN 0.370 nan 8.360 nan 0.000 0.460 32 L N -0.047 121.157 121.223 -0.031 0.000 2.341 32 L HA 0.006 4.346 4.340 0.000 0.000 0.214 32 L C 2.232 179.101 176.870 -0.001 0.000 1.115 32 L CA 0.596 55.428 54.840 -0.015 0.000 0.820 32 L CB 0.015 42.069 42.059 -0.008 0.000 0.944 32 L HN 0.148 nan 8.230 nan 0.000 0.452 33 M N -0.299 119.283 119.600 -0.031 0.000 2.254 33 M HA -0.197 4.283 4.480 0.000 0.000 0.265 33 M C 2.066 178.306 176.300 -0.101 0.000 1.066 33 M CA 1.731 57.005 55.300 -0.043 0.000 1.123 33 M CB -0.162 32.363 32.600 -0.125 0.000 1.388 33 M HN 0.460 nan 8.290 nan 0.000 0.425 34 E N 0.645 120.770 120.200 -0.125 0.000 2.058 34 E HA -0.228 4.122 4.350 0.000 0.000 0.194 34 E C 1.966 178.581 176.600 0.025 0.000 0.997 34 E CA 1.440 57.777 56.400 -0.105 0.000 0.801 34 E CB -0.192 29.460 29.700 -0.079 0.000 0.746 34 E HN 0.560 nan 8.360 nan 0.000 0.450 35 L N 0.654 121.894 121.223 0.029 0.000 1.994 35 L HA -0.218 4.122 4.340 0.000 0.000 0.208 35 L C 2.930 179.862 176.870 0.104 0.000 1.071 35 L CA 2.011 56.882 54.840 0.052 0.000 0.745 35 L CB -0.770 41.301 42.059 0.021 0.000 0.892 35 L HN 0.236 nan 8.230 nan 0.000 0.431 36 R N -0.723 119.856 120.500 0.132 0.000 2.127 36 R HA -0.194 4.146 4.340 0.000 0.000 0.238 36 R C 2.129 178.555 176.300 0.211 0.000 1.134 36 R CA 1.579 57.770 56.100 0.153 0.000 0.975 36 R CB -0.855 29.538 30.300 0.155 0.000 0.865 36 R HN 0.129 nan 8.270 nan 0.000 0.447 37 F N 1.765 121.713 119.950 -0.003 0.000 2.113 37 F HA -0.036 4.491 4.527 -0.000 0.000 0.297 37 F C 2.647 178.447 175.800 -0.000 0.000 1.103 37 F CA 1.223 59.222 58.000 -0.001 0.000 1.248 37 F CB -0.534 38.465 39.000 -0.002 0.000 0.999 37 F HN 0.013 nan 8.300 nan 0.000 0.475 38 Q N -0.600 119.322 119.800 0.203 0.000 2.167 38 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 38 Q C 2.392 178.432 176.000 0.066 0.000 0.970 38 Q CA 1.265 57.133 55.803 0.109 0.000 0.855 38 Q CB -0.338 28.447 28.738 0.078 0.000 0.911 38 Q HN 0.397 nan 8.270 nan 0.000 0.438 39 A N 0.109 122.967 122.820 0.063 0.000 1.968 39 A HA -0.155 4.165 4.320 0.000 0.000 0.217 39 A C 2.117 179.711 177.584 0.017 0.000 1.169 39 A CA 1.482 53.541 52.037 0.038 0.000 0.638 39 A CB -0.580 18.443 19.000 0.038 0.000 0.812 39 A HN 0.312 nan 8.150 nan 0.000 0.446 40 S N 0.549 116.252 115.700 0.005 0.000 2.359 40 S HA -0.189 4.281 4.470 0.000 0.000 0.224 40 S C 1.855 176.437 174.600 -0.031 0.000 1.035 40 S CA 1.686 59.864 58.200 -0.038 0.000 1.018 40 S CB -0.654 62.479 63.200 -0.112 0.000 0.876 40 S HN 0.889 nan 8.310 nan 0.000 0.448 41 I N -0.104 120.458 120.570 -0.014 0.000 3.241 41 I HA 0.301 4.471 4.170 0.000 0.000 0.280 41 I C 1.481 177.599 176.117 0.003 0.000 1.320 41 I CA 0.729 62.026 61.300 -0.006 0.000 1.413 41 I CB -1.014 36.993 38.000 0.012 0.000 1.060 41 I HN 0.449 nan 8.210 nan 0.000 0.500 42 G N 0.852 109.656 108.800 0.006 0.000 4.026 42 G HA2 -0.372 3.588 3.960 0.000 0.000 0.309 42 G HA3 -0.372 3.588 3.960 0.000 0.000 0.309 42 G C 0.321 175.231 174.900 0.016 0.000 1.411 42 G CA 0.306 45.412 45.100 0.009 0.000 1.037 42 G HN 0.595 nan 8.290 nan 0.000 0.687 43 Q N 1.052 120.860 119.800 0.014 0.000 2.442 43 Q HA 0.559 4.899 4.340 0.000 0.000 0.244 43 Q C 0.405 176.417 176.000 0.021 0.000 1.302 43 Q CA 0.575 56.387 55.803 0.016 0.000 0.889 43 Q CB -0.198 28.547 28.738 0.012 0.000 1.578 43 Q HN 0.580 nan 8.270 nan 0.000 0.526 44 L N 0.558 121.796 121.223 0.025 0.000 5.164 44 L HA -0.005 4.335 4.340 0.000 0.000 0.528 44 L C -1.049 175.841 176.870 0.033 0.000 0.818 44 L CA -0.102 54.756 54.840 0.029 0.000 2.105 44 L CB 0.190 42.269 42.059 0.032 0.000 1.642 44 L HN 0.515 nan 8.230 nan 0.000 0.554 45 S N -0.758 114.963 115.700 0.035 0.000 2.537 45 S HA 0.666 5.136 4.470 0.000 0.000 0.270 45 S C -0.819 173.812 174.600 0.052 0.000 1.142 45 S CA -0.787 57.438 58.200 0.041 0.000 0.870 45 S CB 2.173 65.397 63.200 0.040 0.000 1.112 45 S HN 0.062 nan 8.310 nan 0.000 0.466 46 Q N 1.800 121.646 119.800 0.077 0.000 2.506 46 Q HA 0.414 4.754 4.340 0.000 0.000 0.380 46 Q C 0.260 176.375 176.000 0.192 0.000 0.867 46 Q CA -0.390 55.477 55.803 0.108 0.000 1.093 46 Q CB -0.644 28.163 28.738 0.115 0.000 1.388 46 Q HN 0.940 nan 8.270 nan 0.000 0.400 47 N N 1.560 120.343 118.700 0.138 0.000 1.191 47 N HA -0.387 4.353 4.740 0.000 0.000 0.120 47 N C 0.937 176.585 175.510 0.229 0.000 0.826 47 N CA 1.309 54.451 53.050 0.155 0.000 0.876 47 N CB -1.259 37.304 38.487 0.126 0.000 1.050 47 N HN 0.675 nan 8.380 nan 0.000 0.603 48 H N 1.287 120.361 119.070 0.008 0.000 1.784 48 H HA -0.355 4.201 4.556 0.000 0.000 0.156 48 H C 1.397 176.729 175.328 0.008 0.000 1.219 48 H CA 2.937 58.989 56.048 0.007 0.000 1.704 48 H CB -1.410 28.355 29.762 0.005 0.000 2.049 48 H HN 0.624 nan 8.280 nan 0.000 0.856 49 K N 1.078 121.069 120.400 -0.682 0.000 2.117 49 K HA -0.210 4.110 4.320 0.000 0.000 0.215 49 K C 2.534 179.034 176.600 -0.167 0.000 1.053 49 K CA 2.919 58.947 56.287 -0.432 0.000 0.935 49 K CB -0.624 31.706 32.500 -0.284 0.000 0.719 49 K HN 0.624 nan 8.250 nan 0.000 0.460 50 I N 0.321 120.843 120.570 -0.080 0.000 2.315 50 I HA -0.187 3.983 4.170 0.000 0.000 0.248 50 I C 2.172 178.279 176.117 -0.017 0.000 1.117 50 I CA 1.456 62.738 61.300 -0.029 0.000 1.404 50 I CB -0.880 37.121 38.000 0.003 0.000 1.071 50 I HN 0.148 nan 8.210 nan 0.000 0.419 51 R N 0.762 121.258 120.500 -0.006 0.000 2.100 51 R HA -0.003 4.337 4.340 0.000 0.000 0.220 51 R C 1.426 177.725 176.300 -0.003 0.000 1.091 51 R CA 1.119 57.224 56.100 0.007 0.000 0.986 51 R CB -0.930 29.386 30.300 0.027 0.000 0.888 51 R HN 0.256 nan 8.270 nan 0.000 0.444 52 D N 1.605 121.995 120.400 -0.017 0.000 2.123 52 D HA -0.167 4.473 4.640 0.000 0.000 0.196 52 D C 2.015 178.297 176.300 -0.029 0.000 0.992 52 D CA 1.033 55.020 54.000 -0.023 0.000 0.833 52 D CB -0.101 40.666 40.800 -0.055 0.000 0.954 52 D HN 0.217 nan 8.370 nan 0.000 0.455 53 L N 0.648 121.846 121.223 -0.042 0.000 2.023 53 L HA -0.147 4.193 4.340 0.000 0.000 0.205 53 L C 2.374 179.234 176.870 -0.018 0.000 1.073 53 L CA 1.198 56.018 54.840 -0.033 0.000 0.745 53 L CB -0.068 41.967 42.059 -0.040 0.000 0.900 53 L HN -0.067 nan 8.230 nan 0.000 0.435 54 K N -0.357 120.036 120.400 -0.012 0.000 2.059 54 K HA -0.268 4.052 4.320 0.000 0.000 0.212 54 K C 2.152 178.751 176.600 -0.003 0.000 1.050 54 K CA 1.880 58.164 56.287 -0.004 0.000 0.927 54 K CB -0.167 32.334 32.500 0.002 0.000 0.714 54 K HN 0.289 nan 8.250 nan 0.000 0.447 55 R N 0.579 121.077 120.500 -0.002 0.000 2.092 55 R HA -0.140 4.200 4.340 0.000 0.000 0.231 55 R C 2.506 178.805 176.300 -0.002 0.000 1.119 55 R CA 1.293 57.394 56.100 0.000 0.000 0.970 55 R CB -0.118 30.184 30.300 0.004 0.000 0.864 55 R HN 0.314 nan 8.270 nan 0.000 0.440 56 Q N 0.798 120.595 119.800 -0.006 0.000 1.975 56 Q HA -0.210 4.130 4.340 0.000 0.000 0.205 56 Q C 2.045 178.041 176.000 -0.006 0.000 0.990 56 Q CA 1.703 57.502 55.803 -0.007 0.000 0.845 56 Q CB -0.020 28.710 28.738 -0.012 0.000 0.913 56 Q HN 0.251 nan 8.270 nan 0.000 0.420 57 I N 0.973 121.538 120.570 -0.008 0.000 2.121 57 I HA -0.401 3.770 4.170 0.000 0.000 0.243 57 I C 2.459 178.573 176.117 -0.004 0.000 1.047 57 I CA 1.764 63.061 61.300 -0.006 0.000 1.308 57 I CB -1.654 36.343 38.000 -0.005 0.000 1.015 57 I HN 0.363 nan 8.210 nan 0.000 0.410 58 A N 1.976 124.795 122.820 -0.002 0.000 1.837 58 A HA -0.267 4.053 4.320 0.000 0.000 0.216 58 A C 2.429 180.013 177.584 -0.001 0.000 1.210 58 A CA 2.679 54.715 52.037 -0.001 0.000 0.632 58 A CB -0.988 18.012 19.000 0.001 0.000 0.843 58 A HN 0.564 nan 8.150 nan 0.000 0.448 59 R N -0.415 120.084 120.500 -0.001 0.000 2.119 59 R HA -0.135 4.205 4.340 0.000 0.000 0.246 59 R C 2.103 178.402 176.300 -0.001 0.000 1.146 59 R CA 1.766 57.866 56.100 -0.000 0.000 0.962 59 R CB -1.025 29.275 30.300 -0.000 0.000 0.863 59 R HN 0.430 nan 8.270 nan 0.000 0.442 60 L N 1.115 122.336 121.223 -0.003 0.000 2.042 60 L HA -0.140 4.200 4.340 0.000 0.000 0.210 60 L C 2.468 179.336 176.870 -0.003 0.000 1.076 60 L CA 1.342 56.180 54.840 -0.003 0.000 0.749 60 L CB -0.229 41.827 42.059 -0.005 0.000 0.893 60 L HN 0.228 nan 8.230 nan 0.000 0.432 61 L N -0.671 120.550 121.223 -0.003 0.000 2.197 61 L HA -0.201 4.139 4.340 0.000 0.000 0.215 61 L C 1.097 177.966 176.870 -0.001 0.000 1.095 61 L CA 0.900 55.739 54.840 -0.002 0.000 0.764 61 L CB -0.631 41.427 42.059 -0.001 0.000 0.897 61 L HN 0.355 nan 8.230 nan 0.000 0.436 62 T N 0.000 114.553 114.554 -0.001 0.000 0.000 62 T HA 0.000 4.350 4.350 0.000 0.000 0.000 62 T CA 0.000 62.099 62.100 -0.001 0.000 0.000 62 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 62 T HN 0.000 nan 8.240 nan 0.000 0.000