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 3d8a_1_D DATA FIRST_RESID 60 DATA SEQUENCE AFNQTEFNKL LLECVVKTQS SVAKILGIES LSPHVSGNSK FEYANMVEDI DATA SEQUENCE REKVSSEMER FFP 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 60 A HA 0.000 nan 4.320 nan 0.000 0.244 60 A C 0.000 177.686 177.584 0.169 0.000 1.274 60 A CA 0.000 52.093 52.037 0.094 0.000 0.836 60 A CB 0.000 19.053 19.000 0.088 0.000 0.831 61 F N 1.915 121.863 119.950 -0.003 0.000 2.689 61 F HA 0.581 5.110 4.527 0.003 0.000 0.332 61 F C -1.347 174.451 175.800 -0.003 0.000 1.209 61 F CA -0.573 57.423 58.000 -0.007 0.000 1.028 61 F CB 1.366 40.338 39.000 -0.047 0.000 1.291 61 F HN 0.307 nan 8.300 nan 0.000 0.500 62 N N 5.276 123.698 118.700 -0.462 0.000 2.424 62 N HA 0.107 4.849 4.740 0.003 0.000 0.271 62 N C 0.399 175.568 175.510 -0.568 0.000 0.985 62 N CA -0.102 52.749 53.050 -0.331 0.000 0.921 62 N CB 2.021 40.407 38.487 -0.168 0.000 1.149 62 N HN 0.926 nan 8.380 nan 0.000 0.492 63 Q N 2.324 121.970 119.800 -0.256 0.000 2.167 63 Q HA -0.014 4.328 4.340 0.003 0.000 0.202 63 Q C 1.181 177.182 176.000 0.002 0.000 0.970 63 Q CA 1.843 57.602 55.803 -0.074 0.000 0.855 63 Q CB -0.019 28.819 28.738 0.167 0.000 0.911 63 Q HN 0.677 nan 8.270 nan 0.000 0.438 64 T N 0.783 115.323 114.554 -0.024 0.000 2.737 64 T HA -0.097 4.255 4.350 0.003 0.000 0.265 64 T C 1.304 175.990 174.700 -0.022 0.000 1.038 64 T CA 1.322 63.419 62.100 -0.005 0.000 1.144 64 T CB -0.134 68.728 68.868 -0.009 0.000 0.866 64 T HN 0.302 nan 8.240 nan 0.000 0.434 65 E N 0.609 120.771 120.200 -0.063 0.000 2.110 65 E HA -0.053 4.299 4.350 0.003 0.000 0.193 65 E C 1.839 178.402 176.600 -0.061 0.000 0.988 65 E CA 0.708 57.067 56.400 -0.069 0.000 0.804 65 E CB -0.488 29.159 29.700 -0.089 0.000 0.745 65 E HN 0.542 nan 8.360 nan 0.000 0.458 66 F N 2.561 122.370 119.950 -0.236 0.000 2.102 66 F HA -0.213 4.316 4.527 0.003 0.000 0.298 66 F C 1.860 177.619 175.800 -0.068 0.000 1.105 66 F CA 1.441 59.335 58.000 -0.178 0.000 1.239 66 F CB -0.083 38.761 39.000 -0.260 0.000 0.991 66 F HN -0.023 nan 8.300 nan 0.000 0.474 67 N N 0.681 119.428 118.700 0.077 0.000 2.166 67 N HA -0.167 4.574 4.740 0.003 0.000 0.186 67 N C 1.745 177.210 175.510 -0.076 0.000 1.019 67 N CA 1.280 54.337 53.050 0.011 0.000 0.856 67 N CB -0.389 38.145 38.487 0.079 0.000 0.993 67 N HN 0.343 nan 8.380 nan 0.000 0.426 68 K N 0.346 120.703 120.400 -0.070 0.000 2.002 68 K HA -0.072 4.249 4.320 0.003 0.000 0.209 68 K C 1.920 178.455 176.600 -0.108 0.000 1.048 68 K CA 0.730 56.972 56.287 -0.073 0.000 0.930 68 K CB -0.307 32.159 32.500 -0.056 0.000 0.714 68 K HN 0.002 nan 8.250 nan 0.000 0.438 69 L N 1.078 122.211 121.223 -0.150 0.000 2.017 69 L HA -0.149 4.193 4.340 0.003 0.000 0.208 69 L C 2.000 178.743 176.870 -0.211 0.000 1.073 69 L CA 1.411 56.149 54.840 -0.170 0.000 0.745 69 L CB -0.683 41.264 42.059 -0.187 0.000 0.894 69 L HN 0.165 nan 8.230 nan 0.000 0.432 70 L N -0.875 120.150 121.223 -0.329 0.000 1.990 70 L HA -0.230 4.112 4.340 0.003 0.000 0.213 70 L C 2.378 179.156 176.870 -0.155 0.000 1.072 70 L CA 2.054 56.711 54.840 -0.305 0.000 0.755 70 L CB -1.068 40.755 42.059 -0.393 0.000 0.889 70 L HN 0.376 nan 8.230 nan 0.000 0.432 71 L N -0.094 121.059 121.223 -0.118 0.000 2.012 71 L HA -0.238 4.104 4.340 0.003 0.000 0.210 71 L C 2.587 179.418 176.870 -0.064 0.000 1.073 71 L CA 2.253 57.050 54.840 -0.072 0.000 0.748 71 L CB -0.932 41.095 42.059 -0.053 0.000 0.891 71 L HN 0.592 nan 8.230 nan 0.000 0.431 72 E N -1.372 118.786 120.200 -0.070 0.000 2.058 72 E HA -0.263 4.089 4.350 0.003 0.000 0.194 72 E C 2.272 178.841 176.600 -0.052 0.000 0.997 72 E CA 1.906 58.273 56.400 -0.055 0.000 0.801 72 E CB -0.199 29.467 29.700 -0.056 0.000 0.746 72 E HN 0.654 nan 8.360 nan 0.000 0.450 73 C N 0.132 119.393 119.300 -0.066 0.000 2.436 73 C HA -0.142 4.319 4.460 0.003 0.000 0.277 73 C C 2.808 177.774 174.990 -0.041 0.000 1.241 73 C CA 1.099 60.084 59.018 -0.055 0.000 1.721 73 C CB -1.064 26.634 27.740 -0.069 0.000 2.043 73 C HN 0.611 nan 8.230 nan 0.000 0.472 74 V N -0.599 119.288 119.914 -0.044 0.000 2.548 74 V HA -0.079 4.043 4.120 0.003 0.000 0.249 74 V C 2.101 178.182 176.094 -0.020 0.000 1.055 74 V CA 2.037 64.320 62.300 -0.029 0.000 1.065 74 V CB -1.168 30.639 31.823 -0.027 0.000 0.681 74 V HN 0.380 nan 8.190 nan 0.000 0.462 75 V N 0.296 120.196 119.914 -0.024 0.000 2.307 75 V HA -0.208 3.914 4.120 0.003 0.000 0.245 75 V C 2.712 178.798 176.094 -0.013 0.000 1.045 75 V CA 2.521 64.811 62.300 -0.018 0.000 1.024 75 V CB -0.817 30.994 31.823 -0.021 0.000 0.651 75 V HN 0.580 nan 8.190 nan 0.000 0.449 76 K N -0.246 120.144 120.400 -0.017 0.000 2.063 76 K HA -0.195 4.126 4.320 0.003 0.000 0.208 76 K C 2.235 178.831 176.600 -0.006 0.000 1.048 76 K CA 2.023 58.303 56.287 -0.012 0.000 0.928 76 K CB -0.283 32.207 32.500 -0.017 0.000 0.713 76 K HN 0.481 nan 8.250 nan 0.000 0.442 77 T N 0.619 115.168 114.554 -0.007 0.000 2.737 77 T HA -0.170 4.181 4.350 0.003 0.000 0.265 77 T C 1.717 176.421 174.700 0.007 0.000 1.038 77 T CA 1.478 63.578 62.100 -0.001 0.000 1.144 77 T CB -0.227 68.639 68.868 -0.004 0.000 0.866 77 T HN 0.254 nan 8.240 nan 0.000 0.434 78 Q N 1.233 121.036 119.800 0.006 0.000 2.084 78 Q HA -0.043 4.298 4.340 0.003 0.000 0.202 78 Q C 2.450 178.462 176.000 0.021 0.000 0.978 78 Q CA 1.896 57.707 55.803 0.013 0.000 0.844 78 Q CB -0.929 27.815 28.738 0.009 0.000 0.898 78 Q HN 0.397 nan 8.270 nan 0.000 0.426 79 S N -0.994 114.715 115.700 0.015 0.000 2.368 79 S HA -0.082 4.390 4.470 0.003 0.000 0.224 79 S C 1.959 176.573 174.600 0.024 0.000 1.029 79 S CA 1.272 59.484 58.200 0.020 0.000 0.988 79 S CB -0.309 62.897 63.200 0.011 0.000 0.838 79 S HN 0.528 nan 8.310 nan 0.000 0.462 80 S N 0.585 116.295 115.700 0.017 0.000 2.368 80 S HA -0.033 4.439 4.470 0.003 0.000 0.224 80 S C 1.864 176.480 174.600 0.027 0.000 1.029 80 S CA 1.129 59.339 58.200 0.017 0.000 0.988 80 S CB -0.386 62.819 63.200 0.009 0.000 0.838 80 S HN 0.377 nan 8.310 nan 0.000 0.462 81 V N 1.911 121.844 119.914 0.031 0.000 2.427 81 V HA -0.163 3.959 4.120 0.003 0.000 0.248 81 V C 2.580 178.715 176.094 0.070 0.000 1.051 81 V CA 1.514 63.839 62.300 0.042 0.000 1.048 81 V CB -1.056 30.787 31.823 0.034 0.000 0.666 81 V HN 0.523 nan 8.190 nan 0.000 0.456 82 A N -0.272 122.595 122.820 0.078 0.000 1.908 82 A HA -0.290 4.031 4.320 0.003 0.000 0.218 82 A C 2.248 179.920 177.584 0.148 0.000 1.181 82 A CA 2.281 54.401 52.037 0.138 0.000 0.627 82 A CB -0.442 18.633 19.000 0.125 0.000 0.818 82 A HN 0.520 nan 8.150 nan 0.000 0.445 83 K N -0.443 120.000 120.400 0.071 0.000 2.057 83 K HA 0.027 4.348 4.320 0.003 0.000 0.206 83 K C 1.725 178.341 176.600 0.027 0.000 1.050 83 K CA 1.406 57.709 56.287 0.027 0.000 0.935 83 K CB -0.332 32.172 32.500 0.007 0.000 0.715 83 K HN 0.558 nan 8.250 nan 0.000 0.439 84 I N 0.587 121.182 120.570 0.041 0.000 2.226 84 I HA -0.283 3.889 4.170 0.003 0.000 0.245 84 I C 2.163 178.320 176.117 0.066 0.000 1.100 84 I CA 0.725 62.049 61.300 0.040 0.000 1.374 84 I CB -0.251 37.770 38.000 0.034 0.000 1.057 84 I HN 0.114 nan 8.210 nan 0.000 0.413 85 L N 1.223 122.516 121.223 0.117 0.000 2.043 85 L HA -0.155 4.187 4.340 0.003 0.000 0.212 85 L C 2.381 179.396 176.870 0.241 0.000 1.075 85 L CA 2.322 57.277 54.840 0.192 0.000 0.752 85 L CB -1.180 41.025 42.059 0.244 0.000 0.891 85 L HN 0.232 nan 8.230 nan 0.000 0.432 86 G N -0.314 108.576 108.800 0.151 0.000 2.459 86 G HA2 -0.286 3.675 3.960 0.003 0.000 0.217 86 G HA3 -0.286 3.675 3.960 0.003 0.000 0.217 86 G C 1.628 176.473 174.900 -0.091 0.000 1.183 86 G CA 1.286 46.268 45.100 -0.196 0.000 0.776 86 G HN 0.479 nan 8.290 nan 0.000 0.552 87 I N 0.576 121.121 120.570 -0.042 0.000 2.163 87 I HA -0.147 4.025 4.170 0.003 0.000 0.243 87 I C 2.797 178.915 176.117 0.003 0.000 1.085 87 I CA 1.152 62.438 61.300 -0.023 0.000 1.347 87 I CB -0.191 37.802 38.000 -0.012 0.000 1.044 87 I HN 0.162 nan 8.210 nan 0.000 0.408 88 E N 0.733 120.948 120.200 0.025 0.000 2.110 88 E HA -0.188 4.163 4.350 0.003 0.000 0.193 88 E C 2.314 178.917 176.600 0.006 0.000 0.988 88 E CA 1.752 58.165 56.400 0.021 0.000 0.804 88 E CB -0.304 29.410 29.700 0.023 0.000 0.745 88 E HN 0.567 nan 8.360 nan 0.000 0.458 89 S N 0.587 116.324 115.700 0.061 0.000 2.469 89 S HA -0.054 4.418 4.470 0.003 0.000 0.238 89 S C 1.963 176.586 174.600 0.038 0.000 0.998 89 S CA 0.582 58.837 58.200 0.092 0.000 0.957 89 S CB -0.294 63.030 63.200 0.205 0.000 0.764 89 S HN 0.179 nan 8.310 nan 0.000 0.514 90 L N 1.262 122.489 121.223 0.007 0.000 2.592 90 L HA 0.251 4.593 4.340 0.003 0.000 0.227 90 L C 1.224 178.090 176.870 -0.007 0.000 1.127 90 L CA -0.188 54.649 54.840 -0.005 0.000 0.884 90 L CB -0.178 41.870 42.059 -0.018 0.000 1.065 90 L HN 0.254 nan 8.230 nan 0.000 0.457 91 S N 0.497 116.185 115.700 -0.020 0.000 2.537 91 S HA 0.068 4.540 4.470 0.003 0.000 0.286 91 S C -1.232 173.360 174.600 -0.014 0.000 1.299 91 S CA -1.168 57.034 58.200 0.003 0.000 1.067 91 S CB 1.017 64.226 63.200 0.014 0.000 0.864 91 S HN -0.034 nan 8.310 nan 0.000 0.494 92 P HA -0.208 nan 4.420 nan 0.000 0.216 92 P C 1.208 178.543 177.300 0.058 0.000 1.157 92 P CA 1.472 64.605 63.100 0.055 0.000 0.880 92 P CB -0.213 31.532 31.700 0.074 0.000 0.791 93 H N -0.809 118.256 119.070 -0.008 0.000 2.561 93 H HA 0.012 4.569 4.556 0.002 0.000 0.278 93 H C 0.806 176.134 175.328 0.000 0.000 1.014 93 H CA 1.360 57.403 56.048 -0.009 0.000 1.211 93 H CB -0.715 29.032 29.762 -0.025 0.000 1.365 93 H HN 0.145 nan 8.280 nan 0.000 0.594 94 V N -2.013 117.696 119.914 -0.342 0.000 3.166 94 V HA 0.344 4.466 4.120 0.003 0.000 0.332 94 V C 0.183 176.256 176.094 -0.035 0.000 1.434 94 V CA -0.629 61.555 62.300 -0.193 0.000 1.121 94 V CB -0.021 31.628 31.823 -0.291 0.000 1.062 94 V HN 0.133 nan 8.190 nan 0.000 0.489 95 S N 1.966 117.651 115.700 -0.024 0.000 2.537 95 S HA 0.465 4.936 4.470 0.003 0.000 0.286 95 S C 1.551 176.165 174.600 0.024 0.000 1.299 95 S CA 0.743 58.948 58.200 0.008 0.000 1.067 95 S CB 0.595 63.801 63.200 0.010 0.000 0.864 95 S HN 1.695 nan 8.310 nan 0.000 0.494 96 G N 2.569 111.386 108.800 0.028 0.000 2.196 96 G HA2 -0.290 3.672 3.960 0.003 0.000 0.268 96 G HA3 -0.290 3.672 3.960 0.003 0.000 0.268 96 G C 0.076 174.995 174.900 0.032 0.000 0.975 96 G CA 0.168 45.284 45.100 0.026 0.000 0.648 96 G HN 0.679 nan 8.290 nan 0.000 0.538 97 N N 0.746 119.480 118.700 0.057 0.000 2.406 97 N HA 0.423 5.165 4.740 0.003 0.000 0.251 97 N C 1.503 177.037 175.510 0.041 0.000 1.069 97 N CA 0.490 53.583 53.050 0.071 0.000 0.947 97 N CB 1.096 39.692 38.487 0.183 0.000 1.111 97 N HN 0.362 nan 8.380 nan 0.000 0.497 98 S N 2.718 118.403 115.700 -0.025 0.000 2.528 98 S HA -0.001 4.471 4.470 0.003 0.000 0.219 98 S C 1.564 176.090 174.600 -0.123 0.000 0.985 98 S CA 0.207 58.382 58.200 -0.041 0.000 0.914 98 S CB 0.041 63.221 63.200 -0.032 0.000 0.776 98 S HN 0.596 nan 8.310 nan 0.000 0.526 99 K N 0.361 120.603 120.400 -0.264 0.000 2.211 99 K HA -0.022 4.300 4.320 0.003 0.000 0.204 99 K C -0.028 176.211 176.600 -0.603 0.000 1.047 99 K CA 1.235 57.208 56.287 -0.524 0.000 0.935 99 K CB -0.166 31.831 32.500 -0.837 0.000 0.728 99 K HN 0.504 nan 8.250 nan 0.000 0.452 100 F N 0.817 120.760 119.950 -0.013 0.000 2.708 100 F HA 0.292 4.820 4.527 0.002 0.000 0.300 100 F C -0.027 175.781 175.800 0.013 0.000 1.118 100 F CA -0.649 57.346 58.000 -0.009 0.000 1.307 100 F CB 0.237 39.218 39.000 -0.033 0.000 0.986 100 F HN -0.063 nan 8.300 nan 0.000 0.522 101 E N -0.191 120.074 120.200 0.110 0.000 2.338 101 E HA -0.042 4.309 4.350 0.003 0.000 0.272 101 E C 0.889 177.568 176.600 0.131 0.000 1.029 101 E CA -0.162 56.303 56.400 0.109 0.000 0.872 101 E CB 0.619 30.352 29.700 0.055 0.000 1.015 101 E HN 0.342 nan 8.360 nan 0.000 0.417 102 Y N 4.578 124.899 120.300 0.035 0.000 2.128 102 Y HA -0.282 4.269 4.550 0.003 0.000 0.284 102 Y C 1.891 177.803 175.900 0.020 0.000 1.154 102 Y CA 2.350 60.470 58.100 0.032 0.000 1.149 102 Y CB -0.320 38.155 38.460 0.024 0.000 0.976 102 Y HN 0.716 nan 8.280 nan 0.000 0.505 103 A N 0.179 123.054 122.820 0.092 0.000 1.908 103 A HA -0.264 4.058 4.320 0.003 0.000 0.218 103 A C 2.059 179.603 177.584 -0.066 0.000 1.181 103 A CA 2.093 54.127 52.037 -0.004 0.000 0.627 103 A CB -1.065 17.963 19.000 0.047 0.000 0.818 103 A HN 0.734 nan 8.150 nan 0.000 0.445 104 N N -0.741 117.934 118.700 -0.042 0.000 2.120 104 N HA -0.131 4.611 4.740 0.003 0.000 0.188 104 N C 1.871 177.329 175.510 -0.088 0.000 1.024 104 N CA 1.633 54.647 53.050 -0.060 0.000 0.852 104 N CB -0.244 38.208 38.487 -0.058 0.000 1.003 104 N HN 0.489 nan 8.380 nan 0.000 0.424 105 M N 0.310 119.849 119.600 -0.102 0.000 2.156 105 M HA -0.079 4.402 4.480 0.003 0.000 0.264 105 M C 2.158 178.364 176.300 -0.156 0.000 1.067 105 M CA 0.925 56.163 55.300 -0.104 0.000 1.131 105 M CB -0.090 32.477 32.600 -0.055 0.000 1.368 105 M HN -0.012 nan 8.290 nan 0.000 0.416 106 V N 0.698 120.452 119.914 -0.268 0.000 2.392 106 V HA -0.282 3.840 4.120 0.003 0.000 0.249 106 V C 2.232 178.248 176.094 -0.131 0.000 1.059 106 V CA 2.126 64.275 62.300 -0.252 0.000 1.051 106 V CB -0.745 30.860 31.823 -0.363 0.000 0.658 106 V HN 0.530 nan 8.190 nan 0.000 0.455 107 E N 0.079 120.216 120.200 -0.105 0.000 2.051 107 E HA -0.292 4.060 4.350 0.003 0.000 0.192 107 E C 1.863 178.431 176.600 -0.054 0.000 0.991 107 E CA 1.922 58.284 56.400 -0.065 0.000 0.799 107 E CB -0.114 29.554 29.700 -0.053 0.000 0.748 107 E HN 0.664 nan 8.360 nan 0.000 0.449 108 D N -0.103 120.262 120.400 -0.059 0.000 2.117 108 D HA -0.121 4.521 4.640 0.003 0.000 0.197 108 D C 1.905 178.184 176.300 -0.034 0.000 0.987 108 D CA 1.111 55.084 54.000 -0.044 0.000 0.829 108 D CB 0.017 40.789 40.800 -0.047 0.000 0.961 108 D HN 0.219 nan 8.370 nan 0.000 0.460 109 I N 0.289 120.833 120.570 -0.043 0.000 2.163 109 I HA -0.266 3.906 4.170 0.003 0.000 0.243 109 I C 2.350 178.455 176.117 -0.021 0.000 1.085 109 I CA 1.145 62.427 61.300 -0.030 0.000 1.347 109 I CB -0.149 37.824 38.000 -0.045 0.000 1.044 109 I HN -0.061 nan 8.210 nan 0.000 0.408 110 R N 0.499 120.981 120.500 -0.030 0.000 2.096 110 R HA -0.169 4.173 4.340 0.003 0.000 0.235 110 R C 2.206 178.502 176.300 -0.006 0.000 1.127 110 R CA 1.379 57.468 56.100 -0.017 0.000 0.968 110 R CB -0.258 30.028 30.300 -0.023 0.000 0.861 110 R HN 0.454 nan 8.270 nan 0.000 0.440 111 E N 0.370 120.563 120.200 -0.011 0.000 2.085 111 E HA -0.251 4.101 4.350 0.003 0.000 0.194 111 E C 1.893 178.496 176.600 0.005 0.000 0.994 111 E CA 1.234 57.631 56.400 -0.004 0.000 0.801 111 E CB 0.001 29.694 29.700 -0.011 0.000 0.743 111 E HN 0.061 nan 8.360 nan 0.000 0.453 112 K N 1.050 121.453 120.400 0.005 0.000 2.057 112 K HA -0.128 4.193 4.320 0.003 0.000 0.207 112 K C 1.934 178.552 176.600 0.030 0.000 1.049 112 K CA 1.053 57.349 56.287 0.015 0.000 0.931 112 K CB -0.355 32.153 32.500 0.013 0.000 0.714 112 K HN -0.057 nan 8.250 nan 0.000 0.440 113 V N 0.446 120.377 119.914 0.029 0.000 2.295 113 V HA -0.241 3.881 4.120 0.003 0.000 0.246 113 V C 2.273 178.402 176.094 0.057 0.000 1.049 113 V CA 2.086 64.413 62.300 0.044 0.000 1.024 113 V CB -0.731 31.111 31.823 0.031 0.000 0.648 113 V HN 0.382 nan 8.190 nan 0.000 0.447 114 S N 0.715 116.439 115.700 0.040 0.000 2.372 114 S HA -0.247 4.225 4.470 0.003 0.000 0.227 114 S C 2.240 176.870 174.600 0.051 0.000 1.044 114 S CA 2.100 60.327 58.200 0.044 0.000 1.050 114 S CB -0.395 62.821 63.200 0.025 0.000 0.901 114 S HN 0.856 nan 8.310 nan 0.000 0.447 115 S N 0.944 116.667 115.700 0.037 0.000 2.428 115 S HA 0.029 4.500 4.470 0.003 0.000 0.230 115 S C 1.565 176.186 174.600 0.035 0.000 1.014 115 S CA 0.548 58.764 58.200 0.026 0.000 0.957 115 S CB -0.264 62.943 63.200 0.012 0.000 0.784 115 S HN 0.414 nan 8.310 nan 0.000 0.499 116 E N 1.074 121.315 120.200 0.069 0.000 2.112 116 E HA 0.071 4.423 4.350 0.003 0.000 0.190 116 E C 2.049 178.770 176.600 0.203 0.000 0.979 116 E CA 0.708 57.178 56.400 0.117 0.000 0.814 116 E CB -0.266 29.516 29.700 0.137 0.000 0.762 116 E HN 0.498 nan 8.360 nan 0.000 0.460 117 M N 0.450 120.173 119.600 0.205 0.000 2.156 117 M HA -0.100 4.382 4.480 0.003 0.000 0.264 117 M C 2.198 178.667 176.300 0.282 0.000 1.067 117 M CA 1.164 56.655 55.300 0.318 0.000 1.131 117 M CB -0.895 31.846 32.600 0.235 0.000 1.368 117 M HN 0.025 nan 8.290 nan 0.000 0.416 118 E N 0.601 120.886 120.200 0.142 0.000 2.171 118 E HA -0.219 4.133 4.350 0.003 0.000 0.197 118 E C 2.096 178.689 176.600 -0.012 0.000 0.997 118 E CA 1.368 57.814 56.400 0.076 0.000 0.810 118 E CB -0.098 29.623 29.700 0.034 0.000 0.738 118 E HN 0.329 nan 8.360 nan 0.000 0.467 119 R N -1.282 119.163 120.500 -0.091 0.000 2.120 119 R HA -0.125 4.217 4.340 0.003 0.000 0.234 119 R C 1.087 177.046 176.300 -0.568 0.000 1.123 119 R CA 1.619 57.513 56.100 -0.343 0.000 0.975 119 R CB -0.079 29.945 30.300 -0.459 0.000 0.866 119 R HN 0.254 nan 8.270 nan 0.000 0.446 120 F N -2.212 117.634 119.950 -0.173 0.000 2.717 120 F HA 0.242 4.771 4.527 0.002 0.000 0.297 120 F C 0.007 175.355 175.800 -0.753 0.000 1.113 120 F CA -0.178 57.518 58.000 -0.507 0.000 1.319 120 F CB 0.720 39.280 39.000 -0.735 0.000 1.097 120 F HN -0.165 nan 8.300 nan 0.000 0.595 121 F N 1.497 121.538 119.950 0.151 0.000 2.584 121 F HA 0.432 4.961 4.527 0.003 0.000 0.328 121 F C -2.342 173.488 175.800 0.050 0.000 1.407 121 F CA -2.395 55.663 58.000 0.096 0.000 1.145 121 F CB -0.680 38.376 39.000 0.094 0.000 1.440 121 F HN -0.209 nan 8.300 nan 0.000 0.580 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.142 63.100 0.070 0.000 0.800 122 P CB 0.000 31.710 31.700 0.016 0.000 0.726