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_E 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 0.000 177.651 177.584 0.111 0.000 1.274 60 A CA 0.000 52.081 52.037 0.073 0.000 0.836 60 A CB 0.000 19.032 19.000 0.053 0.000 0.831 61 F N 2.516 122.455 119.950 -0.018 0.000 2.375 61 F HA 0.436 4.963 4.527 0.000 0.000 0.362 61 F C 0.374 176.166 175.800 -0.014 0.000 1.129 61 F CA -0.568 57.416 58.000 -0.026 0.000 1.154 61 F CB 0.518 39.477 39.000 -0.068 0.000 1.205 61 F HN 0.552 nan 8.300 nan 0.000 0.513 62 N N 5.387 123.811 118.700 -0.460 0.000 2.401 62 N HA -0.020 4.720 4.740 -0.000 0.000 0.255 62 N C 0.833 175.953 175.510 -0.650 0.000 1.110 62 N CA 0.153 52.962 53.050 -0.401 0.000 0.949 62 N CB 1.342 39.711 38.487 -0.196 0.000 1.110 62 N HN 0.877 nan 8.380 nan 0.000 0.490 63 Q N 2.692 122.204 119.800 -0.480 0.000 2.119 63 Q HA -0.060 4.280 4.340 -0.000 0.000 0.201 63 Q C 1.234 177.189 176.000 -0.075 0.000 0.972 63 Q CA 1.861 57.486 55.803 -0.298 0.000 0.847 63 Q CB -0.036 28.673 28.738 -0.049 0.000 0.903 63 Q HN 0.669 nan 8.270 nan 0.000 0.433 64 T N 0.918 115.426 114.554 -0.077 0.000 2.708 64 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 64 T C 1.396 176.074 174.700 -0.037 0.000 1.037 64 T CA 1.392 63.471 62.100 -0.034 0.000 1.146 64 T CB -0.226 68.620 68.868 -0.037 0.000 0.865 64 T HN 0.322 nan 8.240 nan 0.000 0.435 65 E N 0.570 120.730 120.200 -0.067 0.000 2.077 65 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 65 E C 1.903 178.487 176.600 -0.027 0.000 0.989 65 E CA 0.788 57.156 56.400 -0.053 0.000 0.800 65 E CB -0.447 29.214 29.700 -0.065 0.000 0.746 65 E HN 0.570 nan 8.360 nan 0.000 0.452 66 F N 2.793 122.629 119.950 -0.191 0.000 2.095 66 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 66 F C 1.892 177.673 175.800 -0.031 0.000 1.104 66 F CA 1.476 59.413 58.000 -0.105 0.000 1.232 66 F CB -0.129 38.780 39.000 -0.152 0.000 0.987 66 F HN -0.050 nan 8.300 nan 0.000 0.475 67 N N 0.921 119.612 118.700 -0.014 0.000 2.149 67 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 67 N C 1.730 177.160 175.510 -0.135 0.000 1.019 67 N CA 1.510 54.507 53.050 -0.087 0.000 0.857 67 N CB -0.434 38.069 38.487 0.027 0.000 0.997 67 N HN 0.412 nan 8.380 nan 0.000 0.426 68 K N 0.335 120.677 120.400 -0.096 0.000 2.002 68 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 68 K C 1.964 178.498 176.600 -0.110 0.000 1.048 68 K CA 0.792 57.029 56.287 -0.084 0.000 0.930 68 K CB -0.318 32.148 32.500 -0.057 0.000 0.714 68 K HN 0.027 nan 8.250 nan 0.000 0.438 69 L N 1.399 122.539 121.223 -0.138 0.000 2.017 69 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 69 L C 2.085 178.840 176.870 -0.192 0.000 1.073 69 L CA 1.351 56.107 54.840 -0.140 0.000 0.745 69 L CB -0.683 41.304 42.059 -0.120 0.000 0.894 69 L HN 0.116 nan 8.230 nan 0.000 0.432 70 L N -0.765 120.258 121.223 -0.333 0.000 1.990 70 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 70 L C 2.382 179.143 176.870 -0.182 0.000 1.072 70 L CA 2.176 56.813 54.840 -0.339 0.000 0.755 70 L CB -1.030 40.707 42.059 -0.537 0.000 0.889 70 L HN 0.383 nan 8.230 nan 0.000 0.432 71 L N -0.319 120.815 121.223 -0.148 0.000 2.056 71 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 71 L C 2.558 179.384 176.870 -0.073 0.000 1.078 71 L CA 2.004 56.789 54.840 -0.091 0.000 0.749 71 L CB -0.764 41.252 42.059 -0.072 0.000 0.901 71 L HN 0.541 nan 8.230 nan 0.000 0.433 72 E N -1.193 118.962 120.200 -0.074 0.000 2.058 72 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 72 E C 2.238 178.808 176.600 -0.050 0.000 0.997 72 E CA 1.892 58.258 56.400 -0.055 0.000 0.801 72 E CB -0.166 29.503 29.700 -0.052 0.000 0.746 72 E HN 0.656 nan 8.360 nan 0.000 0.450 73 C N 0.059 119.321 119.300 -0.062 0.000 2.436 73 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 73 C C 2.810 177.776 174.990 -0.040 0.000 1.241 73 C CA 1.090 60.078 59.018 -0.050 0.000 1.721 73 C CB -1.037 26.668 27.740 -0.059 0.000 2.043 73 C HN 0.584 nan 8.230 nan 0.000 0.472 74 V N -0.465 119.421 119.914 -0.047 0.000 2.427 74 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 74 V C 2.128 178.207 176.094 -0.025 0.000 1.051 74 V CA 2.120 64.400 62.300 -0.033 0.000 1.048 74 V CB -1.251 30.550 31.823 -0.037 0.000 0.666 74 V HN 0.377 nan 8.190 nan 0.000 0.456 75 V N 0.191 120.088 119.914 -0.029 0.000 2.358 75 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 75 V C 2.728 178.813 176.094 -0.015 0.000 1.047 75 V CA 2.530 64.817 62.300 -0.022 0.000 1.035 75 V CB -0.862 30.945 31.823 -0.026 0.000 0.658 75 V HN 0.550 nan 8.190 nan 0.000 0.452 76 K N -0.301 120.089 120.400 -0.018 0.000 2.057 76 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 76 K C 2.276 178.872 176.600 -0.007 0.000 1.049 76 K CA 1.962 58.242 56.287 -0.012 0.000 0.931 76 K CB -0.276 32.215 32.500 -0.016 0.000 0.714 76 K HN 0.469 nan 8.250 nan 0.000 0.440 77 T N 0.552 115.101 114.554 -0.008 0.000 2.777 77 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 77 T C 1.703 176.406 174.700 0.004 0.000 1.040 77 T CA 1.485 63.584 62.100 -0.002 0.000 1.141 77 T CB -0.187 68.678 68.868 -0.005 0.000 0.868 77 T HN 0.256 nan 8.240 nan 0.000 0.444 78 Q N 1.316 121.117 119.800 0.002 0.000 2.084 78 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 78 Q C 2.413 178.423 176.000 0.016 0.000 0.978 78 Q CA 2.040 57.848 55.803 0.008 0.000 0.844 78 Q CB -0.933 27.808 28.738 0.004 0.000 0.898 78 Q HN 0.390 nan 8.270 nan 0.000 0.426 79 S N -0.947 114.760 115.700 0.012 0.000 2.368 79 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 79 S C 1.937 176.550 174.600 0.021 0.000 1.029 79 S CA 1.311 59.521 58.200 0.017 0.000 0.988 79 S CB -0.351 62.854 63.200 0.009 0.000 0.838 79 S HN 0.565 nan 8.310 nan 0.000 0.462 80 S N 0.689 116.398 115.700 0.015 0.000 2.368 80 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 80 S C 1.877 176.492 174.600 0.024 0.000 1.029 80 S CA 1.221 59.430 58.200 0.015 0.000 0.988 80 S CB -0.479 62.726 63.200 0.008 0.000 0.838 80 S HN 0.387 nan 8.310 nan 0.000 0.462 81 V N 1.976 121.906 119.914 0.026 0.000 2.515 81 V HA -0.152 3.968 4.120 -0.000 0.000 0.250 81 V C 2.615 178.744 176.094 0.058 0.000 1.058 81 V CA 1.462 63.783 62.300 0.035 0.000 1.064 81 V CB -1.107 30.732 31.823 0.027 0.000 0.675 81 V HN 0.528 nan 8.190 nan 0.000 0.461 82 A N -0.184 122.676 122.820 0.067 0.000 1.908 82 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 82 A C 2.291 179.959 177.584 0.140 0.000 1.181 82 A CA 1.962 54.069 52.037 0.117 0.000 0.627 82 A CB -0.396 18.669 19.000 0.107 0.000 0.818 82 A HN 0.530 nan 8.150 nan 0.000 0.445 83 K N -0.585 119.860 120.400 0.074 0.000 2.057 83 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 83 K C 1.877 178.499 176.600 0.036 0.000 1.050 83 K CA 1.363 57.672 56.287 0.038 0.000 0.935 83 K CB -0.378 32.130 32.500 0.014 0.000 0.715 83 K HN 0.562 nan 8.250 nan 0.000 0.439 84 I N 1.161 121.757 120.570 0.043 0.000 2.179 84 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 84 I C 2.413 178.567 176.117 0.061 0.000 1.088 84 I CA 0.713 62.036 61.300 0.038 0.000 1.357 84 I CB -0.285 37.733 38.000 0.030 0.000 1.051 84 I HN 0.061 nan 8.210 nan 0.000 0.409 85 L N 1.323 122.608 121.223 0.104 0.000 2.012 85 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 85 L C 2.380 179.390 176.870 0.233 0.000 1.073 85 L CA 2.309 57.246 54.840 0.163 0.000 0.748 85 L CB -1.321 40.852 42.059 0.190 0.000 0.891 85 L HN 0.226 nan 8.230 nan 0.000 0.431 86 G N -0.246 108.677 108.800 0.204 0.000 2.459 86 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 86 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 86 G C 1.627 176.491 174.900 -0.060 0.000 1.183 86 G CA 1.320 46.365 45.100 -0.092 0.000 0.776 86 G HN 0.495 nan 8.290 nan 0.000 0.552 87 I N 0.628 121.184 120.570 -0.024 0.000 2.179 87 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 87 I C 2.738 178.856 176.117 0.002 0.000 1.088 87 I CA 1.166 62.456 61.300 -0.017 0.000 1.357 87 I CB -0.258 37.737 38.000 -0.008 0.000 1.051 87 I HN 0.147 nan 8.210 nan 0.000 0.409 88 E N 0.880 121.092 120.200 0.019 0.000 2.153 88 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 88 E C 2.335 178.929 176.600 -0.011 0.000 0.988 88 E CA 1.692 58.095 56.400 0.005 0.000 0.811 88 E CB -0.328 29.370 29.700 -0.003 0.000 0.746 88 E HN 0.576 nan 8.360 nan 0.000 0.466 89 S N 0.687 116.416 115.700 0.048 0.000 2.419 89 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 89 S C 1.983 176.605 174.600 0.036 0.000 1.016 89 S CA 0.675 58.926 58.200 0.085 0.000 0.974 89 S CB -0.336 62.987 63.200 0.206 0.000 0.786 89 S HN 0.194 nan 8.310 nan 0.000 0.492 90 L N 1.266 122.492 121.223 0.006 0.000 2.592 90 L HA 0.264 4.604 4.340 -0.000 0.000 0.227 90 L C 1.235 178.102 176.870 -0.004 0.000 1.127 90 L CA -0.215 54.623 54.840 -0.004 0.000 0.884 90 L CB -0.174 41.874 42.059 -0.019 0.000 1.065 90 L HN 0.230 nan 8.230 nan 0.000 0.457 91 S N 0.978 116.669 115.700 -0.015 0.000 2.552 91 S HA 0.055 4.524 4.470 -0.000 0.000 0.289 91 S C -1.011 173.590 174.600 0.003 0.000 1.304 91 S CA -1.170 57.039 58.200 0.016 0.000 1.063 91 S CB 0.794 64.022 63.200 0.047 0.000 0.848 91 S HN 0.055 nan 8.310 nan 0.000 0.499 92 P HA -0.170 nan 4.420 nan 0.000 0.217 92 P C 1.159 178.501 177.300 0.070 0.000 1.150 92 P CA 1.281 64.418 63.100 0.062 0.000 0.832 92 P CB -0.335 31.409 31.700 0.072 0.000 0.787 93 H N 0.361 119.431 119.070 -0.000 0.000 2.545 93 H HA 0.032 4.588 4.556 -0.000 0.000 0.282 93 H C 1.087 176.427 175.328 0.020 0.000 1.020 93 H CA 1.341 57.391 56.048 0.004 0.000 1.243 93 H CB -0.850 28.905 29.762 -0.011 0.000 1.377 93 H HN 0.128 nan 8.280 nan 0.000 0.581 94 V N -0.702 118.979 119.914 -0.390 0.000 3.380 94 V HA 0.267 4.387 4.120 -0.000 0.000 0.307 94 V C 0.732 176.815 176.094 -0.019 0.000 1.434 94 V CA -0.100 62.077 62.300 -0.205 0.000 1.075 94 V CB -0.305 31.308 31.823 -0.349 0.000 0.954 94 V HN 0.386 nan 8.190 nan 0.000 0.444 95 S N 0.935 116.621 115.700 -0.023 0.000 2.560 95 S HA 0.489 4.959 4.470 -0.000 0.000 0.284 95 S C 1.313 175.932 174.600 0.030 0.000 1.327 95 S CA 0.716 58.925 58.200 0.015 0.000 1.055 95 S CB 0.526 63.735 63.200 0.014 0.000 0.868 95 S HN 2.197 nan 8.310 nan 0.000 0.506 96 G N 1.272 110.091 108.800 0.032 0.000 2.176 96 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 96 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 96 G C -0.127 174.790 174.900 0.028 0.000 1.024 96 G CA 0.197 45.313 45.100 0.027 0.000 0.755 96 G HN 1.004 nan 8.290 nan 0.000 0.507 97 N N 0.225 118.951 118.700 0.043 0.000 2.569 97 N HA 0.423 5.163 4.740 -0.000 0.000 0.254 97 N C 1.379 176.881 175.510 -0.013 0.000 1.004 97 N CA 0.312 53.378 53.050 0.027 0.000 0.904 97 N CB 1.323 39.870 38.487 0.101 0.000 1.165 97 N HN 0.293 nan 8.380 nan 0.000 0.513 98 S N 2.829 118.501 115.700 -0.047 0.000 2.493 98 S HA -0.122 4.348 4.470 -0.000 0.000 0.243 98 S C 1.549 176.072 174.600 -0.129 0.000 0.991 98 S CA 0.980 59.144 58.200 -0.059 0.000 0.957 98 S CB 0.006 63.176 63.200 -0.050 0.000 0.756 98 S HN 0.598 nan 8.310 nan 0.000 0.521 99 K N -0.304 119.936 120.400 -0.266 0.000 2.103 99 K HA 0.070 4.390 4.320 -0.000 0.000 0.204 99 K C -0.009 176.269 176.600 -0.536 0.000 1.052 99 K CA 1.072 57.051 56.287 -0.514 0.000 0.945 99 K CB -0.082 31.897 32.500 -0.868 0.000 0.722 99 K HN 0.510 nan 8.250 nan 0.000 0.443 100 F N 1.109 121.050 119.950 -0.015 0.000 2.772 100 F HA 0.279 4.806 4.527 -0.000 0.000 0.302 100 F C -0.016 175.790 175.800 0.010 0.000 1.136 100 F CA -0.658 57.334 58.000 -0.012 0.000 1.322 100 F CB 0.174 39.152 39.000 -0.036 0.000 0.967 100 F HN -0.082 nan 8.300 nan 0.000 0.513 101 E N -0.170 120.103 120.200 0.121 0.000 2.289 101 E HA -0.025 4.325 4.350 -0.000 0.000 0.278 101 E C 0.780 177.461 176.600 0.136 0.000 1.032 101 E CA -0.221 56.248 56.400 0.115 0.000 0.854 101 E CB 0.732 30.468 29.700 0.060 0.000 1.046 101 E HN 0.373 nan 8.360 nan 0.000 0.409 102 Y N 4.620 124.944 120.300 0.041 0.000 2.081 102 Y HA -0.321 4.229 4.550 -0.000 0.000 0.280 102 Y C 1.953 177.869 175.900 0.025 0.000 1.163 102 Y CA 2.564 60.685 58.100 0.035 0.000 1.135 102 Y CB -0.346 38.129 38.460 0.025 0.000 0.970 102 Y HN 0.729 nan 8.280 nan 0.000 0.498 103 A N 0.320 123.198 122.820 0.097 0.000 1.908 103 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 103 A C 2.093 179.645 177.584 -0.053 0.000 1.181 103 A CA 2.036 54.078 52.037 0.007 0.000 0.627 103 A CB -0.856 18.178 19.000 0.057 0.000 0.818 103 A HN 0.604 nan 8.150 nan 0.000 0.445 104 N N -0.316 118.367 118.700 -0.028 0.000 2.120 104 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 104 N C 1.757 177.227 175.510 -0.067 0.000 1.024 104 N CA 1.788 54.812 53.050 -0.043 0.000 0.852 104 N CB -0.450 38.015 38.487 -0.037 0.000 1.003 104 N HN 0.585 nan 8.380 nan 0.000 0.424 105 M N -0.147 119.405 119.600 -0.079 0.000 2.132 105 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 105 M C 2.034 178.250 176.300 -0.140 0.000 1.065 105 M CA 0.855 56.104 55.300 -0.084 0.000 1.122 105 M CB -0.196 32.376 32.600 -0.047 0.000 1.365 105 M HN -0.105 nan 8.290 nan 0.000 0.411 106 V N 0.627 120.395 119.914 -0.244 0.000 2.332 106 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 106 V C 2.230 178.253 176.094 -0.120 0.000 1.055 106 V CA 2.142 64.300 62.300 -0.237 0.000 1.038 106 V CB -0.753 30.875 31.823 -0.325 0.000 0.651 106 V HN 0.520 nan 8.190 nan 0.000 0.450 107 E N -0.247 119.898 120.200 -0.092 0.000 2.051 107 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 107 E C 2.020 178.594 176.600 -0.044 0.000 0.991 107 E CA 1.539 57.907 56.400 -0.054 0.000 0.799 107 E CB -0.114 29.561 29.700 -0.042 0.000 0.748 107 E HN 0.556 nan 8.360 nan 0.000 0.449 108 D N 0.288 120.660 120.400 -0.047 0.000 2.104 108 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 108 D C 2.054 178.339 176.300 -0.026 0.000 0.994 108 D CA 1.056 55.035 54.000 -0.033 0.000 0.830 108 D CB -0.177 40.603 40.800 -0.033 0.000 0.959 108 D HN 0.274 nan 8.370 nan 0.000 0.452 109 I N 0.484 121.033 120.570 -0.036 0.000 2.163 109 I HA -0.267 3.902 4.170 -0.000 0.000 0.243 109 I C 2.591 178.698 176.117 -0.017 0.000 1.085 109 I CA 1.086 62.370 61.300 -0.026 0.000 1.347 109 I CB -0.172 37.802 38.000 -0.044 0.000 1.044 109 I HN -0.082 nan 8.210 nan 0.000 0.408 110 R N 0.552 121.037 120.500 -0.025 0.000 2.096 110 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 110 R C 2.210 178.509 176.300 -0.001 0.000 1.127 110 R CA 1.394 57.486 56.100 -0.013 0.000 0.968 110 R CB -0.242 30.047 30.300 -0.019 0.000 0.861 110 R HN 0.454 nan 8.270 nan 0.000 0.440 111 E N 0.309 120.506 120.200 -0.005 0.000 2.077 111 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 111 E C 1.895 178.501 176.600 0.010 0.000 0.989 111 E CA 1.198 57.599 56.400 0.001 0.000 0.800 111 E CB 0.027 29.724 29.700 -0.005 0.000 0.746 111 E HN 0.048 nan 8.360 nan 0.000 0.452 112 K N 0.874 121.280 120.400 0.010 0.000 2.057 112 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 112 K C 1.925 178.546 176.600 0.034 0.000 1.049 112 K CA 0.920 57.218 56.287 0.020 0.000 0.931 112 K CB -0.331 32.179 32.500 0.017 0.000 0.714 112 K HN -0.064 nan 8.250 nan 0.000 0.440 113 V N 0.540 120.473 119.914 0.032 0.000 2.261 113 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 113 V C 2.162 178.294 176.094 0.062 0.000 1.047 113 V CA 2.160 64.489 62.300 0.047 0.000 1.015 113 V CB -0.682 31.160 31.823 0.033 0.000 0.642 113 V HN 0.370 nan 8.190 nan 0.000 0.446 114 S N 0.844 116.572 115.700 0.046 0.000 2.372 114 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 114 S C 2.209 176.845 174.600 0.060 0.000 1.044 114 S CA 2.082 60.312 58.200 0.051 0.000 1.050 114 S CB -0.504 62.714 63.200 0.031 0.000 0.901 114 S HN 0.844 nan 8.310 nan 0.000 0.447 115 S N 1.219 116.946 115.700 0.046 0.000 2.406 115 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 115 S C 1.606 176.238 174.600 0.054 0.000 1.020 115 S CA 0.629 58.852 58.200 0.037 0.000 0.965 115 S CB -0.269 62.944 63.200 0.022 0.000 0.798 115 S HN 0.388 nan 8.310 nan 0.000 0.488 116 E N 0.998 121.250 120.200 0.087 0.000 2.112 116 E HA 0.059 4.409 4.350 -0.000 0.000 0.190 116 E C 2.077 178.818 176.600 0.235 0.000 0.979 116 E CA 0.765 57.252 56.400 0.145 0.000 0.814 116 E CB -0.270 29.517 29.700 0.146 0.000 0.762 116 E HN 0.502 nan 8.360 nan 0.000 0.460 117 M N 0.487 120.218 119.600 0.218 0.000 2.156 117 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 117 M C 2.143 178.614 176.300 0.285 0.000 1.067 117 M CA 1.133 56.627 55.300 0.323 0.000 1.131 117 M CB -0.873 31.875 32.600 0.247 0.000 1.368 117 M HN -0.012 nan 8.290 nan 0.000 0.416 118 E N 0.632 120.923 120.200 0.153 0.000 2.209 118 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 118 E C 2.042 178.646 176.600 0.006 0.000 0.993 118 E CA 1.282 57.735 56.400 0.088 0.000 0.819 118 E CB -0.198 29.530 29.700 0.047 0.000 0.745 118 E HN 0.330 nan 8.360 nan 0.000 0.477 119 R N -1.426 119.043 120.500 -0.051 0.000 2.096 119 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 119 R C 1.232 177.225 176.300 -0.511 0.000 1.127 119 R CA 1.600 57.527 56.100 -0.288 0.000 0.968 119 R CB -0.125 29.957 30.300 -0.364 0.000 0.861 119 R HN 0.254 nan 8.270 nan 0.000 0.440 120 F N -2.042 117.781 119.950 -0.212 0.000 2.694 120 F HA 0.232 4.759 4.527 -0.000 0.000 0.292 120 F C -0.018 175.337 175.800 -0.741 0.000 1.121 120 F CA -0.118 57.551 58.000 -0.551 0.000 1.352 120 F CB 0.687 39.187 39.000 -0.833 0.000 1.107 120 F HN -0.172 nan 8.300 nan 0.000 0.597 121 F N 1.476 121.521 119.950 0.158 0.000 2.550 121 F HA 0.448 4.975 4.527 -0.000 0.000 0.348 121 F C -2.337 173.494 175.800 0.052 0.000 1.219 121 F CA -2.749 55.310 58.000 0.099 0.000 1.203 121 F CB -0.478 38.579 39.000 0.096 0.000 1.436 121 F HN -0.225 nan 8.300 nan 0.000 0.541 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.155 63.100 0.091 0.000 0.800 122 P CB 0.000 31.725 31.700 0.041 0.000 0.726