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 3mce_1_C DATA FIRST_RESID 74 DATA SEQUENCE PLGSPEFSKL GLRQVTGVTR VTIRKSKNIL FVITKPDVYK SPASDTYIVF DATA SEQUENCE GEAKIEDLS 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 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P C 0.000 177.318 177.300 0.029 0.000 1.155 74 P CA 0.000 63.114 63.100 0.023 0.000 0.800 74 P CB 0.000 31.719 31.700 0.032 0.000 0.726 75 L N 1.812 123.051 121.223 0.026 0.000 2.593 75 L HA 0.365 4.706 4.340 0.000 0.000 0.287 75 L C 1.622 178.531 176.870 0.065 0.000 1.243 75 L CA 1.366 56.226 54.840 0.033 0.000 0.890 75 L CB -0.225 41.846 42.059 0.021 0.000 1.134 75 L HN 0.737 nan 8.230 nan 0.000 0.502 76 G N 1.781 110.629 108.800 0.080 0.000 2.483 76 G HA2 0.334 4.294 3.960 0.000 0.000 0.248 76 G HA3 0.334 4.294 3.960 0.000 0.000 0.248 76 G C -0.218 174.767 174.900 0.142 0.000 1.248 76 G CA -0.276 44.915 45.100 0.150 0.000 0.838 76 G HN 0.687 nan 8.290 nan 0.000 0.566 77 S N 2.467 118.294 115.700 0.211 0.000 2.422 77 S HA 0.434 4.904 4.470 0.000 0.000 0.298 77 S C -1.157 173.482 174.600 0.065 0.000 1.118 77 S CA -1.397 56.855 58.200 0.087 0.000 1.083 77 S CB 1.836 65.055 63.200 0.032 0.000 0.971 77 S HN 0.247 nan 8.310 nan 0.000 0.478 78 P HA -0.064 nan 4.420 nan 0.000 0.216 78 P C 0.871 178.144 177.300 -0.045 0.000 1.150 78 P CA 1.123 64.221 63.100 -0.003 0.000 0.837 78 P CB 0.185 31.872 31.700 -0.021 0.000 0.786 79 E N -1.301 118.823 120.200 -0.127 0.000 2.028 79 E HA -0.113 4.237 4.350 0.000 0.000 0.191 79 E C 1.716 178.137 176.600 -0.297 0.000 0.988 79 E CA 1.156 57.403 56.400 -0.254 0.000 0.799 79 E CB -0.952 28.504 29.700 -0.407 0.000 0.755 79 E HN 0.209 nan 8.360 nan 0.000 0.447 80 F N 0.995 120.873 119.950 -0.121 0.000 2.293 80 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 80 F C 2.338 178.126 175.800 -0.021 0.000 1.086 80 F CA 0.820 58.730 58.000 -0.150 0.000 1.375 80 F CB -0.534 38.197 39.000 -0.448 0.000 1.045 80 F HN -0.098 nan 8.300 nan 0.000 0.516 81 S N 0.575 116.379 115.700 0.173 0.000 2.359 81 S HA -0.249 4.221 4.470 0.000 0.000 0.222 81 S C 1.959 176.608 174.600 0.081 0.000 1.038 81 S CA 1.643 59.933 58.200 0.150 0.000 1.051 81 S CB -0.455 62.817 63.200 0.120 0.000 0.944 81 S HN 0.393 nan 8.310 nan 0.000 0.433 82 K N 0.787 121.203 120.400 0.027 0.000 2.152 82 K HA -0.060 4.261 4.320 0.000 0.000 0.206 82 K C 1.986 178.592 176.600 0.009 0.000 1.048 82 K CA 0.881 57.170 56.287 0.005 0.000 0.933 82 K CB -0.434 32.048 32.500 -0.028 0.000 0.721 82 K HN 0.164 nan 8.250 nan 0.000 0.447 83 L N 0.203 121.434 121.223 0.013 0.000 2.265 83 L HA -0.078 4.263 4.340 0.000 0.000 0.215 83 L C 1.237 178.146 176.870 0.065 0.000 1.117 83 L CA 2.062 56.925 54.840 0.038 0.000 0.782 83 L CB -0.210 41.891 42.059 0.071 0.000 0.914 83 L HN 0.511 nan 8.230 nan 0.000 0.441 84 G N -2.195 106.654 108.800 0.081 0.000 2.205 84 G HA2 -0.171 3.789 3.960 0.000 0.000 0.180 84 G HA3 -0.171 3.789 3.960 0.000 0.000 0.180 84 G C 0.193 175.148 174.900 0.092 0.000 1.004 84 G CA 0.034 45.177 45.100 0.070 0.000 0.670 84 G HN 0.247 nan 8.290 nan 0.000 0.496 85 L N 0.620 121.933 121.223 0.151 0.000 2.421 85 L HA 0.704 5.044 4.340 0.000 0.000 0.263 85 L C 0.895 177.912 176.870 0.244 0.000 1.122 85 L CA -0.793 54.162 54.840 0.192 0.000 0.804 85 L CB 0.843 43.061 42.059 0.264 0.000 1.150 85 L HN 0.024 nan 8.230 nan 0.000 0.457 86 R N 1.171 121.778 120.500 0.178 0.000 2.494 86 R HA 0.271 4.612 4.340 0.000 0.000 0.305 86 R C -0.806 175.427 176.300 -0.112 0.000 0.959 86 R CA -0.810 55.341 56.100 0.085 0.000 0.864 86 R CB 2.052 32.364 30.300 0.019 0.000 1.159 86 R HN 0.555 nan 8.270 nan 0.000 0.446 87 Q N 2.427 122.017 119.800 -0.351 0.000 2.289 87 Q HA 0.109 4.449 4.340 0.000 0.000 0.273 87 Q C -0.670 175.125 176.000 -0.341 0.000 1.029 87 Q CA -0.075 55.245 55.803 -0.805 0.000 0.896 87 Q CB 0.883 29.248 28.738 -0.622 0.000 1.182 87 Q HN 0.331 nan 8.270 nan 0.000 0.385 88 V N 4.424 124.174 119.914 -0.273 0.000 2.546 88 V HA 0.238 4.358 4.120 0.000 0.000 0.284 88 V C 0.134 176.176 176.094 -0.086 0.000 1.050 88 V CA -0.418 61.822 62.300 -0.099 0.000 0.981 88 V CB 1.497 33.319 31.823 -0.001 0.000 0.990 88 V HN 0.873 nan 8.190 nan 0.000 0.474 89 T N 2.333 116.857 114.554 -0.050 0.000 2.902 89 T HA 0.581 4.932 4.350 0.000 0.000 0.283 89 T C 0.979 175.667 174.700 -0.020 0.000 1.009 89 T CA 0.315 62.393 62.100 -0.037 0.000 1.051 89 T CB 1.405 70.256 68.868 -0.028 0.000 0.999 89 T HN 1.410 nan 8.240 nan 0.000 0.474 90 G N 1.139 109.930 108.800 -0.015 0.000 2.147 90 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 90 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 90 G C 0.100 174.995 174.900 -0.008 0.000 1.005 90 G CA -0.212 44.883 45.100 -0.009 0.000 0.713 90 G HN 0.793 nan 8.290 nan 0.000 0.515 91 V N 0.851 120.760 119.914 -0.008 0.000 2.479 91 V HA 0.320 4.441 4.120 0.000 0.000 0.281 91 V C 1.653 177.745 176.094 -0.003 0.000 1.031 91 V CA 1.175 63.470 62.300 -0.008 0.000 1.038 91 V CB 1.196 33.015 31.823 -0.007 0.000 0.981 91 V HN 0.397 nan 8.190 nan 0.000 0.478 92 T N 5.066 119.616 114.554 -0.007 0.000 3.044 92 T HA 0.156 4.507 4.350 0.000 0.000 0.255 92 T C 0.703 175.403 174.700 -0.001 0.000 1.073 92 T CA 0.480 62.579 62.100 -0.002 0.000 1.125 92 T CB 0.027 68.892 68.868 -0.005 0.000 0.908 92 T HN 0.617 nan 8.240 nan 0.000 0.480 93 R N 0.210 120.706 120.500 -0.007 0.000 2.736 93 R HA 0.472 4.812 4.340 0.000 0.000 0.250 93 R C -2.513 173.776 176.300 -0.019 0.000 1.098 93 R CA -0.327 55.769 56.100 -0.006 0.000 0.978 93 R CB 1.158 31.454 30.300 -0.005 0.000 1.263 93 R HN -0.039 nan 8.270 nan 0.000 0.460 94 V N 2.529 122.435 119.914 -0.014 0.000 2.604 94 V HA 0.620 4.740 4.120 0.000 0.000 0.305 94 V C -0.580 175.511 176.094 -0.005 0.000 1.043 94 V CA -0.531 61.751 62.300 -0.030 0.000 0.888 94 V CB 2.303 34.100 31.823 -0.043 0.000 0.995 94 V HN 0.820 nan 8.190 nan 0.000 0.429 95 T N 5.810 120.359 114.554 -0.009 0.000 2.840 95 T HA 0.651 5.002 4.350 0.000 0.000 0.287 95 T C -0.568 174.152 174.700 0.032 0.000 0.991 95 T CA -0.163 61.950 62.100 0.022 0.000 0.964 95 T CB 0.775 69.649 68.868 0.010 0.000 0.954 95 T HN 0.394 nan 8.240 nan 0.000 0.438 96 I N 2.698 123.324 120.570 0.094 0.000 2.493 96 I HA 0.573 4.743 4.170 0.000 0.000 0.298 96 I C 0.189 176.409 176.117 0.171 0.000 0.998 96 I CA -1.082 60.283 61.300 0.108 0.000 1.137 96 I CB 1.711 39.756 38.000 0.074 0.000 1.310 96 I HN 0.181 nan 8.210 nan 0.000 0.445 97 R N 4.918 125.487 120.500 0.114 0.000 2.409 97 R HA 0.401 4.742 4.340 0.000 0.000 0.313 97 R C -1.062 175.296 176.300 0.096 0.000 0.953 97 R CA -0.762 55.391 56.100 0.088 0.000 0.849 97 R CB 1.934 32.257 30.300 0.038 0.000 1.171 97 R HN 0.597 nan 8.270 nan 0.000 0.458 98 K N 2.244 122.711 120.400 0.111 0.000 2.227 98 K HA 0.259 4.579 4.320 0.000 0.000 0.280 98 K C 0.509 177.132 176.600 0.037 0.000 1.041 98 K CA -0.313 56.029 56.287 0.091 0.000 0.905 98 K CB 1.245 33.824 32.500 0.132 0.000 1.068 98 K HN 0.656 nan 8.250 nan 0.000 0.470 99 S N 1.882 117.600 115.700 0.030 0.000 4.050 99 S HA -0.292 4.178 4.470 0.000 0.000 0.602 99 S C 1.200 175.804 174.600 0.006 0.000 2.030 99 S CA 1.664 59.872 58.200 0.015 0.000 4.208 99 S CB -0.724 62.482 63.200 0.010 0.000 0.290 99 S HN 0.800 nan 8.310 nan 0.000 0.615 100 K N 1.208 121.606 120.400 -0.002 0.000 2.214 100 K HA 0.315 4.635 4.320 0.000 0.000 0.201 100 K C 1.225 177.817 176.600 -0.014 0.000 1.049 100 K CA 0.921 57.204 56.287 -0.006 0.000 0.978 100 K CB 0.071 32.567 32.500 -0.007 0.000 0.842 100 K HN 0.419 nan 8.250 nan 0.000 0.474 101 N N -0.376 118.310 118.700 -0.022 0.000 2.170 101 N HA 0.188 4.928 4.740 0.000 0.000 0.222 101 N C -0.835 174.641 175.510 -0.057 0.000 1.218 101 N CA 0.067 53.097 53.050 -0.034 0.000 0.889 101 N CB 1.340 39.809 38.487 -0.031 0.000 1.083 101 N HN 0.038 nan 8.380 nan 0.000 0.520 102 I N 1.364 121.894 120.570 -0.067 0.000 2.359 102 I HA 0.302 4.472 4.170 0.000 0.000 0.294 102 I C -0.561 175.464 176.117 -0.154 0.000 0.987 102 I CA -0.516 60.704 61.300 -0.134 0.000 1.225 102 I CB 1.636 39.544 38.000 -0.153 0.000 1.366 102 I HN -0.249 nan 8.210 nan 0.000 0.466 103 L N 6.729 127.815 121.223 -0.229 0.000 2.376 103 L HA 0.511 4.851 4.340 0.000 0.000 0.275 103 L C -1.264 175.456 176.870 -0.250 0.000 0.987 103 L CA -0.050 54.696 54.840 -0.157 0.000 0.828 103 L CB 1.229 43.237 42.059 -0.085 0.000 1.249 103 L HN 0.292 nan 8.230 nan 0.000 0.409 104 F N 4.395 124.337 119.950 -0.014 0.000 2.361 104 F HA 0.471 4.998 4.527 0.001 0.000 0.364 104 F C -0.046 175.744 175.800 -0.016 0.000 1.120 104 F CA -0.649 57.343 58.000 -0.014 0.000 1.102 104 F CB 1.370 40.360 39.000 -0.016 0.000 1.183 104 F HN 0.000 nan 8.300 nan 0.000 0.476 105 V N 6.020 126.015 119.914 0.135 0.000 2.328 105 V HA 0.329 4.449 4.120 0.000 0.000 0.278 105 V C 0.120 176.258 176.094 0.074 0.000 1.021 105 V CA -0.664 61.682 62.300 0.078 0.000 0.838 105 V CB 1.104 32.949 31.823 0.036 0.000 0.999 105 V HN 0.488 nan 8.190 nan 0.000 0.447 106 I N 4.133 124.737 120.570 0.057 0.000 2.291 106 I HA 0.229 4.400 4.170 0.000 0.000 0.290 106 I C 0.714 176.849 176.117 0.031 0.000 1.050 106 I CA 0.277 61.603 61.300 0.043 0.000 1.245 106 I CB 1.075 39.093 38.000 0.030 0.000 1.405 106 I HN 0.476 nan 8.210 nan 0.000 0.478 107 T N 6.113 120.686 114.554 0.031 0.000 2.817 107 T HA 0.140 4.491 4.350 0.000 0.000 0.293 107 T C 0.274 174.990 174.700 0.026 0.000 0.964 107 T CA -0.382 61.733 62.100 0.024 0.000 1.085 107 T CB 0.353 69.234 68.868 0.021 0.000 0.921 107 T HN 0.520 nan 8.240 nan 0.000 0.502 108 K N 2.712 123.124 120.400 0.021 0.000 4.430 108 K HA -0.144 4.177 4.320 0.000 0.000 0.283 108 K C -2.358 174.264 176.600 0.036 0.000 0.845 108 K CA -0.131 56.169 56.287 0.023 0.000 0.819 108 K CB -0.422 32.090 32.500 0.020 0.000 1.735 108 K HN 0.381 nan 8.250 nan 0.000 0.429 109 P HA 0.177 nan 4.420 nan 0.000 0.284 109 P C -0.888 176.465 177.300 0.087 0.000 1.292 109 P CA -0.340 62.800 63.100 0.068 0.000 0.800 109 P CB 0.702 32.435 31.700 0.055 0.000 1.188 110 D N -0.224 120.270 120.400 0.156 0.000 2.414 110 D HA 0.350 4.990 4.640 0.000 0.000 0.232 110 D C -1.087 175.389 176.300 0.293 0.000 1.070 110 D CA -0.385 53.738 54.000 0.205 0.000 0.839 110 D CB 0.480 41.422 40.800 0.238 0.000 1.079 110 D HN -0.085 nan 8.370 nan 0.000 0.521 111 V N 4.371 124.381 119.914 0.159 0.000 2.513 111 V HA 0.436 4.556 4.120 0.000 0.000 0.299 111 V C -0.712 175.416 176.094 0.057 0.000 1.035 111 V CA -0.747 61.650 62.300 0.162 0.000 0.889 111 V CB 1.258 33.141 31.823 0.099 0.000 0.988 111 V HN 0.392 nan 8.190 nan 0.000 0.440 112 Y N 2.544 122.907 120.300 0.104 0.000 2.409 112 Y HA 0.611 5.161 4.550 0.000 0.000 0.343 112 Y C 0.123 176.029 175.900 0.009 0.000 0.973 112 Y CA -0.706 57.430 58.100 0.060 0.000 1.064 112 Y CB 2.069 40.548 38.460 0.031 0.000 1.207 112 Y HN 0.510 nan 8.280 nan 0.000 0.452 113 K N 1.359 121.784 120.400 0.042 0.000 2.316 113 K HA 0.507 4.828 4.320 0.000 0.000 0.251 113 K C -0.402 176.133 176.600 -0.108 0.000 0.934 113 K CA -0.670 55.512 56.287 -0.175 0.000 0.802 113 K CB 1.720 34.056 32.500 -0.273 0.000 1.171 113 K HN 0.669 nan 8.250 nan 0.000 0.426 114 S N 3.195 118.789 115.700 -0.178 0.000 2.560 114 S HA 0.120 4.590 4.470 0.000 0.000 0.284 114 S C -1.415 173.129 174.600 -0.094 0.000 1.327 114 S CA -1.243 56.896 58.200 -0.102 0.000 1.055 114 S CB 0.684 63.815 63.200 -0.115 0.000 0.868 114 S HN 0.552 nan 8.310 nan 0.000 0.506 115 P HA 0.104 nan 4.420 nan 0.000 0.227 115 P C 0.688 177.967 177.300 -0.036 0.000 1.161 115 P CA 0.683 63.764 63.100 -0.031 0.000 0.788 115 P CB 0.022 31.717 31.700 -0.007 0.000 0.822 116 A N -1.522 121.275 122.820 -0.038 0.000 2.195 116 A HA 0.302 4.622 4.320 0.000 0.000 0.210 116 A C 1.152 178.711 177.584 -0.041 0.000 1.165 116 A CA 0.500 52.518 52.037 -0.031 0.000 0.806 116 A CB -0.130 18.857 19.000 -0.021 0.000 0.847 116 A HN 0.185 nan 8.150 nan 0.000 0.482 117 S N -1.309 114.348 115.700 -0.072 0.000 2.672 117 S HA 0.365 4.835 4.470 0.000 0.000 0.271 117 S C -1.695 172.827 174.600 -0.130 0.000 1.171 117 S CA -0.659 57.496 58.200 -0.075 0.000 0.817 117 S CB 1.090 64.249 63.200 -0.068 0.000 1.150 117 S HN 0.203 nan 8.310 nan 0.000 0.478 118 D N 2.147 122.502 120.400 -0.076 0.000 3.168 118 D HA 0.270 4.911 4.640 0.000 0.000 0.255 118 D C -0.746 175.516 176.300 -0.063 0.000 1.314 118 D CA 0.316 54.290 54.000 -0.044 0.000 0.900 118 D CB 0.118 40.993 40.800 0.125 0.000 1.072 118 D HN 0.199 nan 8.370 nan 0.000 0.487 119 T N 0.702 115.089 114.554 -0.280 0.000 2.779 119 T HA 0.386 4.737 4.350 0.000 0.000 0.280 119 T C -0.447 174.029 174.700 -0.373 0.000 0.987 119 T CA -0.396 61.604 62.100 -0.166 0.000 0.966 119 T CB 0.882 69.691 68.868 -0.099 0.000 0.933 119 T HN -0.028 nan 8.240 nan 0.000 0.442 120 Y N 1.617 121.897 120.300 -0.034 0.000 2.524 120 Y HA 0.670 5.221 4.550 0.001 0.000 0.344 120 Y C 0.110 175.950 175.900 -0.099 0.000 1.012 120 Y CA -1.359 56.714 58.100 -0.046 0.000 1.068 120 Y CB 1.440 39.873 38.460 -0.045 0.000 1.249 120 Y HN 0.448 nan 8.280 nan 0.000 0.468 121 I N 2.765 123.347 120.570 0.020 0.000 2.436 121 I HA 0.478 4.649 4.170 0.000 0.000 0.289 121 I C -1.235 174.723 176.117 -0.265 0.000 1.010 121 I CA -0.921 60.247 61.300 -0.220 0.000 1.098 121 I CB 1.622 39.392 38.000 -0.385 0.000 1.266 121 I HN 0.224 nan 8.210 nan 0.000 0.434 122 V N 6.758 126.432 119.914 -0.399 0.000 2.540 122 V HA 0.459 4.580 4.120 0.000 0.000 0.302 122 V C -0.855 174.980 176.094 -0.431 0.000 1.035 122 V CA -0.563 61.571 62.300 -0.278 0.000 0.873 122 V CB 1.834 33.579 31.823 -0.130 0.000 0.992 122 V HN 0.387 nan 8.190 nan 0.000 0.428 123 F N 2.873 122.817 119.950 -0.010 0.000 2.445 123 F HA 0.859 5.387 4.527 0.001 0.000 0.348 123 F C 0.669 176.472 175.800 0.004 0.000 1.125 123 F CA -0.263 57.731 58.000 -0.010 0.000 0.983 123 F CB 2.107 41.106 39.000 -0.001 0.000 1.198 123 F HN 0.747 nan 8.300 nan 0.000 0.436 124 G N 2.000 110.883 108.800 0.140 0.000 2.347 124 G HA2 0.152 4.112 3.960 0.000 0.000 0.303 124 G HA3 0.152 4.112 3.960 0.000 0.000 0.303 124 G C -2.120 172.813 174.900 0.055 0.000 1.481 124 G CA -1.085 44.072 45.100 0.094 0.000 0.914 124 G HN 0.453 nan 8.290 nan 0.000 0.638 125 E N 0.066 120.299 120.200 0.055 0.000 2.259 125 E HA 0.527 4.878 4.350 0.000 0.000 0.281 125 E C 0.536 177.174 176.600 0.063 0.000 1.037 125 E CA -0.283 56.148 56.400 0.052 0.000 0.854 125 E CB 1.148 30.879 29.700 0.051 0.000 1.051 125 E HN 0.808 nan 8.360 nan 0.000 0.409 126 A N 5.248 128.118 122.820 0.084 0.000 2.354 126 A HA 0.153 4.474 4.320 0.000 0.000 0.281 126 A C -0.030 177.655 177.584 0.168 0.000 1.174 126 A CA -0.123 52.013 52.037 0.165 0.000 0.828 126 A CB 0.289 19.449 19.000 0.267 0.000 1.099 126 A HN 0.562 nan 8.150 nan 0.000 0.516 127 K N 2.918 123.389 120.400 0.118 0.000 2.258 127 K HA 0.456 4.776 4.320 0.000 0.000 0.284 127 K C -0.705 175.906 176.600 0.018 0.000 1.051 127 K CA -0.042 56.282 56.287 0.061 0.000 0.923 127 K CB 0.608 33.128 32.500 0.033 0.000 1.046 127 K HN 0.702 nan 8.250 nan 0.000 0.474 128 I N 3.542 124.087 120.570 -0.042 0.000 2.488 128 I HA 0.221 4.391 4.170 0.000 0.000 0.299 128 I C 0.214 176.242 176.117 -0.147 0.000 0.984 128 I CA -0.445 60.738 61.300 -0.194 0.000 1.250 128 I CB 1.380 39.207 38.000 -0.288 0.000 1.389 128 I HN 0.634 nan 8.210 nan 0.000 0.488 129 E N 3.308 123.398 120.200 -0.183 0.000 2.390 129 E HA 0.482 4.833 4.350 0.000 0.000 0.277 129 E C -1.851 174.671 176.600 -0.130 0.000 0.939 129 E CA -0.903 55.423 56.400 -0.123 0.000 0.769 129 E CB 2.799 32.451 29.700 -0.079 0.000 1.251 129 E HN 0.363 nan 8.360 nan 0.000 0.450 130 D N 1.573 121.918 120.400 -0.092 0.000 2.350 130 D HA 0.528 5.168 4.640 0.000 0.000 0.238 130 D C -1.164 175.103 176.300 -0.055 0.000 0.989 130 D CA -0.716 53.237 54.000 -0.078 0.000 0.921 130 D CB 1.764 42.525 40.800 -0.065 0.000 1.297 130 D HN 0.499 nan 8.370 nan 0.000 0.490 131 L N 0.865 122.061 121.223 -0.046 0.000 2.372 131 L HA 0.760 5.100 4.340 0.000 0.000 0.274 131 L C 0.008 176.862 176.870 -0.028 0.000 0.988 131 L CA -0.574 54.246 54.840 -0.033 0.000 0.833 131 L CB 1.640 43.682 42.059 -0.029 0.000 1.236 131 L HN 0.233 nan 8.230 nan 0.000 0.410 132 S N 0.000 115.686 115.700 -0.024 0.000 0.000 132 S HA 0.000 4.470 4.470 0.000 0.000 0.000 132 S CA 0.000 58.186 58.200 -0.023 0.000 0.000 132 S CB 0.000 63.187 63.200 -0.021 0.000 0.000 132 S HN 0.000 nan 8.310 nan 0.000 0.000