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 3e7l_1_A DATA FIRST_RESID 20 DATA SEQUENCE SYLLKIKELK EAKKEFEKIF IEEKLREYDY DLKRTAEEIG IDLSNLYRKI DATA SEQUENCE KSLNIRVKSS 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.671 174.600 0.119 0.000 1.055 20 S CA 0.000 58.256 58.200 0.094 0.000 1.107 20 S CB 0.000 63.243 63.200 0.073 0.000 0.593 21 Y N 3.336 123.656 120.300 0.032 0.000 2.228 21 Y HA -0.177 4.370 4.550 -0.005 0.000 0.285 21 Y C 1.726 177.648 175.900 0.036 0.000 1.178 21 Y CA 1.985 60.105 58.100 0.032 0.000 1.202 21 Y CB -0.329 38.152 38.460 0.036 0.000 0.974 21 Y HN 0.295 nan 8.280 nan 0.000 0.527 22 L N -1.367 119.955 121.223 0.165 0.000 2.102 22 L HA -0.171 4.165 4.340 -0.006 0.000 0.202 22 L C 2.322 179.204 176.870 0.020 0.000 1.076 22 L CA 0.740 55.644 54.840 0.107 0.000 0.761 22 L CB -0.603 41.551 42.059 0.159 0.000 0.921 22 L HN 0.157 nan 8.230 nan 0.000 0.444 23 L N 0.057 121.290 121.223 0.017 0.000 2.191 23 L HA -0.200 4.137 4.340 -0.006 0.000 0.212 23 L C 2.376 179.227 176.870 -0.030 0.000 1.103 23 L CA 1.265 56.099 54.840 -0.010 0.000 0.769 23 L CB -0.420 41.637 42.059 -0.004 0.000 0.908 23 L HN 0.292 nan 8.230 nan 0.000 0.438 24 K N 0.010 120.380 120.400 -0.050 0.000 2.365 24 K HA 0.056 4.372 4.320 -0.006 0.000 0.199 24 K C 0.756 177.299 176.600 -0.094 0.000 1.045 24 K CA 0.270 56.511 56.287 -0.076 0.000 0.962 24 K CB 0.073 32.510 32.500 -0.104 0.000 0.759 24 K HN 0.256 nan 8.250 nan 0.000 0.469 25 I N 1.969 122.480 120.570 -0.098 0.000 2.752 25 I HA -0.128 4.039 4.170 -0.006 0.000 0.287 25 I C 1.542 177.628 176.117 -0.051 0.000 1.188 25 I CA -0.085 61.164 61.300 -0.085 0.000 1.427 25 I CB 0.717 38.683 38.000 -0.057 0.000 1.365 25 I HN -0.004 nan 8.210 nan 0.000 0.585 26 K N 4.777 125.150 120.400 -0.045 0.000 1.974 26 K HA 0.008 4.324 4.320 -0.006 0.000 0.211 26 K C 0.389 176.976 176.600 -0.022 0.000 1.039 26 K CA 1.236 57.504 56.287 -0.032 0.000 0.947 26 K CB 0.041 32.524 32.500 -0.028 0.000 0.735 26 K HN 0.508 nan 8.250 nan 0.000 0.441 27 E N 0.634 120.823 120.200 -0.017 0.000 2.366 27 E HA -0.026 4.321 4.350 -0.006 0.000 0.266 27 E C 0.829 177.425 176.600 -0.007 0.000 1.051 27 E CA -0.184 56.210 56.400 -0.010 0.000 0.884 27 E CB 0.972 30.669 29.700 -0.006 0.000 1.006 27 E HN 0.129 nan 8.360 nan 0.000 0.417 28 L N 4.009 125.228 121.223 -0.008 0.000 2.056 28 L HA -0.136 4.201 4.340 -0.006 0.000 0.207 28 L C 2.092 178.963 176.870 0.003 0.000 1.078 28 L CA 1.940 56.775 54.840 -0.008 0.000 0.749 28 L CB -0.323 41.728 42.059 -0.013 0.000 0.901 28 L HN 0.463 nan 8.230 nan 0.000 0.433 29 K N -0.685 119.718 120.400 0.005 0.000 2.209 29 K HA -0.171 4.145 4.320 -0.006 0.000 0.204 29 K C 1.879 178.493 176.600 0.023 0.000 1.048 29 K CA 1.528 57.823 56.287 0.013 0.000 0.940 29 K CB 0.060 32.566 32.500 0.009 0.000 0.729 29 K HN 0.502 nan 8.250 nan 0.000 0.451 30 E N -0.532 119.681 120.200 0.021 0.000 2.122 30 E HA -0.069 4.278 4.350 -0.006 0.000 0.190 30 E C 1.804 178.433 176.600 0.049 0.000 0.977 30 E CA 0.724 57.142 56.400 0.031 0.000 0.820 30 E CB 0.075 29.787 29.700 0.019 0.000 0.770 30 E HN 0.328 nan 8.360 nan 0.000 0.462 31 A N 1.247 124.092 122.820 0.041 0.000 2.014 31 A HA -0.144 4.172 4.320 -0.006 0.000 0.218 31 A C 1.885 179.529 177.584 0.100 0.000 1.163 31 A CA 1.118 53.191 52.037 0.062 0.000 0.652 31 A CB -0.126 18.890 19.000 0.026 0.000 0.808 31 A HN -0.004 nan 8.150 nan 0.000 0.449 32 K N -0.201 120.245 120.400 0.077 0.000 2.103 32 K HA -0.035 4.281 4.320 -0.006 0.000 0.204 32 K C 2.012 178.699 176.600 0.146 0.000 1.052 32 K CA 1.297 57.648 56.287 0.106 0.000 0.945 32 K CB -0.071 32.461 32.500 0.054 0.000 0.722 32 K HN 0.379 nan 8.250 nan 0.000 0.443 33 K N 0.536 120.996 120.400 0.100 0.000 2.057 33 K HA -0.114 4.203 4.320 -0.006 0.000 0.206 33 K C 1.942 178.603 176.600 0.102 0.000 1.050 33 K CA 1.020 57.358 56.287 0.085 0.000 0.935 33 K CB 0.117 32.651 32.500 0.058 0.000 0.715 33 K HN 0.061 nan 8.250 nan 0.000 0.439 34 E N 0.169 120.445 120.200 0.128 0.000 2.150 34 E HA -0.171 4.175 4.350 -0.006 0.000 0.193 34 E C 1.745 178.446 176.600 0.169 0.000 0.985 34 E CA 0.887 57.374 56.400 0.145 0.000 0.814 34 E CB -0.122 29.688 29.700 0.184 0.000 0.752 34 E HN 0.248 nan 8.360 nan 0.000 0.466 35 F N 1.813 121.805 119.950 0.070 0.000 2.206 35 F HA -0.087 4.437 4.527 -0.004 0.000 0.298 35 F C 2.290 178.149 175.800 0.099 0.000 1.090 35 F CA 1.489 59.535 58.000 0.077 0.000 1.323 35 F CB -0.003 39.024 39.000 0.045 0.000 1.028 35 F HN -0.032 nan 8.300 nan 0.000 0.492 36 E N 0.530 120.736 120.200 0.010 0.000 2.077 36 E HA -0.284 4.063 4.350 -0.006 0.000 0.193 36 E C 2.306 178.879 176.600 -0.046 0.000 0.989 36 E CA 1.378 57.740 56.400 -0.064 0.000 0.800 36 E CB -0.201 29.524 29.700 0.042 0.000 0.746 36 E HN 0.478 nan 8.360 nan 0.000 0.452 37 K N 0.559 120.951 120.400 -0.014 0.000 2.026 37 K HA -0.163 4.153 4.320 -0.006 0.000 0.208 37 K C 2.107 178.681 176.600 -0.044 0.000 1.048 37 K CA 1.676 57.956 56.287 -0.010 0.000 0.929 37 K CB -0.163 32.344 32.500 0.012 0.000 0.713 37 K HN 0.152 nan 8.250 nan 0.000 0.439 38 I N 0.372 120.899 120.570 -0.070 0.000 2.252 38 I HA -0.230 3.937 4.170 -0.006 0.000 0.245 38 I C 2.280 178.306 176.117 -0.152 0.000 1.102 38 I CA 1.043 62.286 61.300 -0.095 0.000 1.385 38 I CB -0.313 37.652 38.000 -0.058 0.000 1.064 38 I HN 0.188 nan 8.210 nan 0.000 0.414 39 F N 1.778 121.468 119.950 -0.432 0.000 2.102 39 F HA -0.217 4.308 4.527 -0.002 0.000 0.298 39 F C 2.309 177.972 175.800 -0.228 0.000 1.105 39 F CA 1.769 59.511 58.000 -0.430 0.000 1.239 39 F CB -0.140 38.438 39.000 -0.704 0.000 0.991 39 F HN -0.119 nan 8.300 nan 0.000 0.474 40 I N 0.077 120.632 120.570 -0.025 0.000 2.252 40 I HA -0.243 3.923 4.170 -0.006 0.000 0.245 40 I C 2.257 178.291 176.117 -0.138 0.000 1.102 40 I CA 1.398 62.667 61.300 -0.052 0.000 1.385 40 I CB -0.596 37.430 38.000 0.044 0.000 1.064 40 I HN 0.205 nan 8.210 nan 0.000 0.414 41 E N 0.566 120.694 120.200 -0.120 0.000 2.070 41 E HA -0.255 4.091 4.350 -0.006 0.000 0.197 41 E C 2.128 178.603 176.600 -0.208 0.000 1.004 41 E CA 1.174 57.500 56.400 -0.123 0.000 0.805 41 E CB -0.040 29.614 29.700 -0.077 0.000 0.744 41 E HN 0.350 nan 8.360 nan 0.000 0.451 42 E N 0.467 120.520 120.200 -0.246 0.000 2.150 42 E HA -0.136 4.211 4.350 -0.006 0.000 0.193 42 E C 1.894 178.269 176.600 -0.375 0.000 0.985 42 E CA 0.701 56.928 56.400 -0.288 0.000 0.814 42 E CB 0.160 29.694 29.700 -0.277 0.000 0.752 42 E HN 0.071 nan 8.360 nan 0.000 0.466 43 K N 0.539 120.687 120.400 -0.419 0.000 2.097 43 K HA -0.034 4.283 4.320 -0.006 0.000 0.205 43 K C 2.371 178.827 176.600 -0.241 0.000 1.050 43 K CA 0.396 56.466 56.287 -0.363 0.000 0.938 43 K CB -0.525 31.797 32.500 -0.297 0.000 0.718 43 K HN 0.194 nan 8.250 nan 0.000 0.442 44 L N 0.607 121.671 121.223 -0.265 0.000 2.017 44 L HA -0.178 4.158 4.340 -0.006 0.000 0.208 44 L C 2.700 179.162 176.870 -0.680 0.000 1.073 44 L CA 1.300 55.907 54.840 -0.389 0.000 0.745 44 L CB -0.305 41.500 42.059 -0.423 0.000 0.894 44 L HN 0.182 nan 8.230 nan 0.000 0.432 45 R N 0.274 120.400 120.500 -0.625 0.000 2.083 45 R HA -0.207 4.129 4.340 -0.006 0.000 0.237 45 R C 2.068 178.162 176.300 -0.345 0.000 1.137 45 R CA 1.916 57.718 56.100 -0.496 0.000 0.951 45 R CB -0.382 29.756 30.300 -0.270 0.000 0.851 45 R HN 0.575 nan 8.270 nan 0.000 0.434 46 E N -0.553 119.402 120.200 -0.408 0.000 2.482 46 E HA -0.152 4.194 4.350 -0.006 0.000 0.196 46 E C 0.429 176.720 176.600 -0.514 0.000 1.047 46 E CA 0.897 57.021 56.400 -0.460 0.000 0.869 46 E CB 0.059 29.407 29.700 -0.587 0.000 0.836 46 E HN 0.525 nan 8.360 nan 0.000 0.520 47 Y N 0.912 121.117 120.300 -0.158 0.000 2.636 47 Y HA 0.188 4.734 4.550 -0.007 0.000 0.260 47 Y C -0.514 175.337 175.900 -0.081 0.000 1.177 47 Y CA -0.716 57.321 58.100 -0.106 0.000 1.209 47 Y CB 0.515 38.914 38.460 -0.101 0.000 1.166 47 Y HN -0.071 nan 8.280 nan 0.000 0.531 48 D N -0.461 119.939 120.400 -0.001 0.000 2.708 48 D HA -0.295 4.342 4.640 -0.006 0.000 0.236 48 D C -0.561 175.876 176.300 0.230 0.000 1.146 48 D CA 1.128 55.192 54.000 0.107 0.000 0.662 48 D CB -1.807 39.061 40.800 0.114 0.000 1.059 48 D HN 0.580 nan 8.370 nan 0.000 0.428 49 Y N -2.812 117.519 120.300 0.051 0.000 4.177 49 Y HA -0.303 4.243 4.550 -0.006 0.000 0.227 49 Y C 0.806 176.733 175.900 0.046 0.000 1.154 49 Y CA 0.777 58.904 58.100 0.045 0.000 1.887 49 Y CB -1.313 37.162 38.460 0.026 0.000 1.594 49 Y HN 0.301 nan 8.280 nan 0.000 0.668 50 D N 1.401 121.882 120.400 0.135 0.000 2.374 50 D HA 0.161 4.797 4.640 -0.006 0.000 0.240 50 D C 1.050 177.381 176.300 0.052 0.000 1.229 50 D CA 0.097 54.146 54.000 0.082 0.000 0.895 50 D CB 0.417 41.248 40.800 0.053 0.000 1.046 50 D HN 0.400 nan 8.370 nan 0.000 0.498 51 L N 3.698 124.957 121.223 0.059 0.000 2.017 51 L HA -0.168 4.168 4.340 -0.006 0.000 0.208 51 L C 2.540 179.417 176.870 0.012 0.000 1.073 51 L CA 1.085 55.956 54.840 0.051 0.000 0.745 51 L CB -0.311 41.786 42.059 0.064 0.000 0.894 51 L HN 0.387 nan 8.230 nan 0.000 0.432 52 K N 0.581 120.976 120.400 -0.007 0.000 2.057 52 K HA -0.250 4.066 4.320 -0.006 0.000 0.207 52 K C 2.327 178.890 176.600 -0.061 0.000 1.049 52 K CA 1.583 57.854 56.287 -0.027 0.000 0.931 52 K CB -0.026 32.457 32.500 -0.028 0.000 0.714 52 K HN 0.102 nan 8.250 nan 0.000 0.440 53 R N -0.014 120.435 120.500 -0.086 0.000 2.092 53 R HA -0.081 4.256 4.340 -0.006 0.000 0.231 53 R C 1.832 177.960 176.300 -0.287 0.000 1.119 53 R CA 2.059 58.049 56.100 -0.183 0.000 0.970 53 R CB -0.409 29.773 30.300 -0.196 0.000 0.864 53 R HN 0.131 nan 8.270 nan 0.000 0.440 54 T N 0.603 115.047 114.554 -0.183 0.000 2.746 54 T HA -0.095 4.251 4.350 -0.006 0.000 0.267 54 T C 1.839 176.501 174.700 -0.064 0.000 1.039 54 T CA 1.385 63.413 62.100 -0.120 0.000 1.142 54 T CB -0.367 68.518 68.868 0.029 0.000 0.866 54 T HN 0.487 nan 8.240 nan 0.000 0.444 55 A N 1.649 124.451 122.820 -0.031 0.000 1.883 55 A HA -0.168 4.149 4.320 -0.006 0.000 0.217 55 A C 2.224 179.797 177.584 -0.018 0.000 1.186 55 A CA 1.747 53.784 52.037 0.001 0.000 0.624 55 A CB -0.612 18.395 19.000 0.012 0.000 0.822 55 A HN 0.560 nan 8.150 nan 0.000 0.444 56 E N -0.552 119.614 120.200 -0.056 0.000 2.077 56 E HA -0.183 4.164 4.350 -0.006 0.000 0.193 56 E C 2.041 178.602 176.600 -0.065 0.000 0.989 56 E CA 1.094 57.460 56.400 -0.057 0.000 0.800 56 E CB -0.151 29.504 29.700 -0.075 0.000 0.746 56 E HN 0.529 nan 8.360 nan 0.000 0.452 57 E N 0.557 120.677 120.200 -0.135 0.000 2.085 57 E HA -0.190 4.156 4.350 -0.006 0.000 0.194 57 E C 2.172 178.783 176.600 0.020 0.000 0.994 57 E CA 1.115 57.442 56.400 -0.122 0.000 0.801 57 E CB -0.184 29.307 29.700 -0.349 0.000 0.743 57 E HN 0.506 nan 8.360 nan 0.000 0.453 58 I N -3.953 116.653 120.570 0.060 0.000 3.883 58 I HA 0.367 4.533 4.170 -0.006 0.000 0.326 58 I C 1.011 177.192 176.117 0.107 0.000 1.283 58 I CA 0.616 62.009 61.300 0.154 0.000 1.161 58 I CB 0.319 38.475 38.000 0.261 0.000 1.012 58 I HN 0.072 nan 8.210 nan 0.000 0.421 59 G N 2.891 111.725 108.800 0.056 0.000 2.132 59 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.228 59 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.228 59 G C 0.028 174.948 174.900 0.034 0.000 1.000 59 G CA 0.384 45.507 45.100 0.039 0.000 0.693 59 G HN 0.746 nan 8.290 nan 0.000 0.515 60 I N -3.389 117.204 120.570 0.037 0.000 3.002 60 I HA 0.806 4.972 4.170 -0.006 0.000 0.310 60 I C -0.541 175.593 176.117 0.028 0.000 1.087 60 I CA -1.517 59.804 61.300 0.034 0.000 1.017 60 I CB 1.599 39.626 38.000 0.046 0.000 1.226 60 I HN -0.166 nan 8.210 nan 0.000 0.443 61 D N 2.062 122.479 120.400 0.028 0.000 2.372 61 D HA 0.138 4.774 4.640 -0.006 0.000 0.243 61 D C 0.793 177.116 176.300 0.038 0.000 1.121 61 D CA -0.224 53.791 54.000 0.026 0.000 0.898 61 D CB 1.349 42.164 40.800 0.025 0.000 1.202 61 D HN 0.570 nan 8.370 nan 0.000 0.428 62 L N 2.877 124.118 121.223 0.030 0.000 2.012 62 L HA -0.222 4.115 4.340 -0.006 0.000 0.210 62 L C 2.111 179.027 176.870 0.077 0.000 1.073 62 L CA 2.069 56.934 54.840 0.042 0.000 0.748 62 L CB -1.168 40.898 42.059 0.011 0.000 0.891 62 L HN 0.569 nan 8.230 nan 0.000 0.431 63 S N -0.539 115.197 115.700 0.060 0.000 2.374 63 S HA -0.233 4.233 4.470 -0.006 0.000 0.227 63 S C 1.848 176.520 174.600 0.119 0.000 1.037 63 S CA 1.469 59.724 58.200 0.091 0.000 1.024 63 S CB -0.974 62.260 63.200 0.057 0.000 0.861 63 S HN 0.574 nan 8.310 nan 0.000 0.456 64 N N 2.016 120.765 118.700 0.081 0.000 2.058 64 N HA 0.002 4.738 4.740 -0.006 0.000 0.191 64 N C 1.708 177.266 175.510 0.080 0.000 1.037 64 N CA 1.272 54.363 53.050 0.069 0.000 0.848 64 N CB -0.991 37.526 38.487 0.049 0.000 1.021 64 N HN 0.408 nan 8.380 nan 0.000 0.422 65 L N 0.183 121.460 121.223 0.091 0.000 2.043 65 L HA -0.187 4.149 4.340 -0.006 0.000 0.212 65 L C 2.094 179.040 176.870 0.126 0.000 1.075 65 L CA 1.643 56.542 54.840 0.098 0.000 0.752 65 L CB -0.934 41.184 42.059 0.097 0.000 0.891 65 L HN 0.185 nan 8.230 nan 0.000 0.432 66 Y N 0.193 120.508 120.300 0.024 0.000 2.263 66 Y HA -0.137 4.409 4.550 -0.006 0.000 0.292 66 Y C 2.635 178.548 175.900 0.023 0.000 1.130 66 Y CA 1.527 59.642 58.100 0.024 0.000 1.179 66 Y CB -0.144 38.329 38.460 0.020 0.000 0.998 66 Y HN 0.173 nan 8.280 nan 0.000 0.532 67 R N 0.199 120.716 120.500 0.029 0.000 2.083 67 R HA -0.181 4.155 4.340 -0.006 0.000 0.237 67 R C 2.220 178.474 176.300 -0.077 0.000 1.137 67 R CA 2.018 58.092 56.100 -0.044 0.000 0.951 67 R CB -0.273 30.038 30.300 0.019 0.000 0.851 67 R HN 0.285 nan 8.270 nan 0.000 0.434 68 K N 0.492 120.874 120.400 -0.030 0.000 2.057 68 K HA -0.096 4.220 4.320 -0.006 0.000 0.207 68 K C 2.120 178.689 176.600 -0.052 0.000 1.049 68 K CA 1.241 57.514 56.287 -0.023 0.000 0.931 68 K CB -0.169 32.339 32.500 0.013 0.000 0.714 68 K HN 0.153 nan 8.250 nan 0.000 0.440 69 I N 1.313 121.837 120.570 -0.076 0.000 2.208 69 I HA -0.341 3.826 4.170 -0.006 0.000 0.245 69 I C 2.123 178.150 176.117 -0.151 0.000 1.097 69 I CA 1.508 62.753 61.300 -0.092 0.000 1.363 69 I CB -0.132 37.824 38.000 -0.073 0.000 1.051 69 I HN 0.158 nan 8.210 nan 0.000 0.413 70 K N -0.053 120.190 120.400 -0.262 0.000 2.031 70 K HA -0.130 4.186 4.320 -0.006 0.000 0.205 70 K C 2.343 178.873 176.600 -0.117 0.000 1.049 70 K CA 1.524 57.673 56.287 -0.230 0.000 0.939 70 K CB -0.255 32.054 32.500 -0.318 0.000 0.717 70 K HN 0.136 nan 8.250 nan 0.000 0.438 71 S N 1.043 116.688 115.700 -0.093 0.000 2.368 71 S HA -0.084 4.383 4.470 -0.006 0.000 0.225 71 S C 1.726 176.308 174.600 -0.030 0.000 1.030 71 S CA 1.058 59.229 58.200 -0.048 0.000 0.999 71 S CB -0.170 63.011 63.200 -0.032 0.000 0.844 71 S HN 0.216 nan 8.310 nan 0.000 0.459 72 L N 1.357 122.563 121.223 -0.028 0.000 2.599 72 L HA 0.210 4.547 4.340 -0.006 0.000 0.230 72 L C 0.858 177.721 176.870 -0.011 0.000 1.141 72 L CA 0.231 55.065 54.840 -0.010 0.000 0.877 72 L CB -0.707 41.351 42.059 -0.002 0.000 1.009 72 L HN 0.381 nan 8.230 nan 0.000 0.447 73 N N 1.026 119.710 118.700 -0.026 0.000 2.758 73 N HA -0.204 4.532 4.740 -0.006 0.000 0.248 73 N C -0.435 175.069 175.510 -0.010 0.000 1.076 73 N CA 0.446 53.484 53.050 -0.020 0.000 0.696 73 N CB -1.299 37.183 38.487 -0.009 0.000 0.979 73 N HN 0.305 nan 8.380 nan 0.000 0.550 74 I N 1.093 121.657 120.570 -0.011 0.000 2.396 74 I HA 0.196 4.362 4.170 -0.006 0.000 0.292 74 I C 1.271 177.406 176.117 0.031 0.000 0.999 74 I CA -0.769 60.539 61.300 0.013 0.000 1.310 74 I CB 1.039 39.051 38.000 0.019 0.000 1.404 74 I HN 0.156 nan 8.210 nan 0.000 0.496 75 R N 6.008 126.537 120.500 0.050 0.000 2.357 75 R HA 0.592 4.929 4.340 -0.006 0.000 0.296 75 R C -1.215 175.154 176.300 0.114 0.000 1.052 75 R CA -0.512 55.619 56.100 0.051 0.000 0.988 75 R CB 1.675 31.988 30.300 0.023 0.000 1.025 75 R HN 0.438 nan 8.270 nan 0.000 0.469 76 V N 3.992 123.952 119.914 0.076 0.000 2.444 76 V HA 0.400 4.516 4.120 -0.006 0.000 0.294 76 V C -0.854 175.154 176.094 -0.143 0.000 1.022 76 V CA -0.600 61.768 62.300 0.114 0.000 0.850 76 V CB 1.493 33.437 31.823 0.201 0.000 0.992 76 V HN 1.039 nan 8.190 nan 0.000 0.426 77 K N 3.401 123.430 120.400 -0.618 0.000 2.066 77 K HA 0.733 5.049 4.320 -0.006 0.000 0.261 77 K C -0.047 176.309 176.600 -0.407 0.000 0.992 77 K CA -0.496 55.457 56.287 -0.557 0.000 1.309 77 K CB 0.467 32.556 32.500 -0.684 0.000 2.459 77 K HN 0.652 nan 8.250 nan 0.000 0.942 78 S N 0.189 115.693 115.700 -0.325 0.000 3.098 78 S HA -0.130 4.337 4.470 -0.006 0.000 0.854 78 S C -0.696 173.884 174.600 -0.033 0.000 1.004 78 S CA 0.270 58.407 58.200 -0.105 0.000 1.292 78 S CB -0.625 62.607 63.200 0.054 0.000 0.932 78 S HN 0.629 nan 8.310 nan 0.000 0.283 79 S N 0.000 115.687 115.700 -0.021 0.000 2.498 79 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 79 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 79 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 79 S HN 0.000 nan 8.310 nan 0.000 0.517