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_B DATA FIRST_RESID 74 DATA SEQUENCE PLGSPEFSKL GLRQVTGVTR VTIRKSKNIL FVITKPDVYK SPASDTYIVF DATA SEQUENCE GEAKIEDLSQ 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 0.000 177.331 177.300 0.051 0.000 1.155 74 P CA 0.000 63.128 63.100 0.047 0.000 0.800 74 P CB 0.000 31.726 31.700 0.044 0.000 0.726 75 L N 0.933 122.181 121.223 0.042 0.000 2.485 75 L HA 0.453 4.794 4.340 0.002 0.000 0.275 75 L C 1.495 178.420 176.870 0.092 0.000 1.207 75 L CA 0.780 55.648 54.840 0.047 0.000 0.855 75 L CB 0.140 42.213 42.059 0.024 0.000 1.114 75 L HN 0.400 nan 8.230 nan 0.000 0.485 76 G N 1.075 109.941 108.800 0.110 0.000 2.483 76 G HA2 0.284 4.245 3.960 0.002 0.000 0.248 76 G HA3 0.284 4.245 3.960 0.002 0.000 0.248 76 G C -0.135 174.862 174.900 0.162 0.000 1.248 76 G CA -0.387 44.835 45.100 0.202 0.000 0.838 76 G HN 0.622 nan 8.290 nan 0.000 0.566 77 S N 2.484 118.315 115.700 0.218 0.000 2.481 77 S HA 0.306 4.777 4.470 0.002 0.000 0.276 77 S C -0.952 173.640 174.600 -0.015 0.000 1.247 77 S CA -1.226 56.974 58.200 -0.000 0.000 1.053 77 S CB 1.306 64.406 63.200 -0.166 0.000 0.925 77 S HN 0.311 nan 8.310 nan 0.000 0.491 78 P HA -0.021 nan 4.420 nan 0.000 0.216 78 P C 0.975 178.232 177.300 -0.072 0.000 1.153 78 P CA 0.957 64.032 63.100 -0.043 0.000 0.844 78 P CB 0.145 31.811 31.700 -0.057 0.000 0.787 79 E N -1.357 118.737 120.200 -0.176 0.000 2.077 79 E HA -0.156 4.195 4.350 0.002 0.000 0.193 79 E C 1.683 178.197 176.600 -0.143 0.000 0.989 79 E CA 1.198 57.466 56.400 -0.220 0.000 0.800 79 E CB -0.799 28.665 29.700 -0.394 0.000 0.746 79 E HN 0.199 nan 8.360 nan 0.000 0.452 80 F N 0.226 120.107 119.950 -0.116 0.000 2.206 80 F HA -0.048 4.480 4.527 0.001 0.000 0.298 80 F C 2.590 178.363 175.800 -0.045 0.000 1.090 80 F CA 1.010 58.921 58.000 -0.149 0.000 1.323 80 F CB -1.058 37.683 39.000 -0.432 0.000 1.028 80 F HN -0.006 nan 8.300 nan 0.000 0.492 81 S N -0.094 115.710 115.700 0.174 0.000 2.419 81 S HA -0.216 4.255 4.470 0.002 0.000 0.235 81 S C 2.011 176.661 174.600 0.083 0.000 1.019 81 S CA 1.475 59.754 58.200 0.132 0.000 0.982 81 S CB -0.203 63.063 63.200 0.110 0.000 0.789 81 S HN 0.366 nan 8.310 nan 0.000 0.490 82 K N 0.028 120.463 120.400 0.058 0.000 2.186 82 K HA 0.218 4.540 4.320 0.002 0.000 0.202 82 K C 1.715 178.343 176.600 0.046 0.000 1.052 82 K CA 0.467 56.776 56.287 0.036 0.000 0.965 82 K CB -0.120 32.386 32.500 0.010 0.000 0.746 82 K HN 0.230 nan 8.250 nan 0.000 0.457 83 L N -0.087 121.179 121.223 0.072 0.000 2.362 83 L HA 0.019 4.360 4.340 0.002 0.000 0.219 83 L C 1.100 178.007 176.870 0.063 0.000 1.134 83 L CA 1.726 56.613 54.840 0.078 0.000 0.807 83 L CB -0.855 41.288 42.059 0.140 0.000 0.927 83 L HN 0.537 nan 8.230 nan 0.000 0.447 84 G N -0.904 107.938 108.800 0.069 0.000 2.141 84 G HA2 -0.184 3.777 3.960 0.002 0.000 0.164 84 G HA3 -0.184 3.777 3.960 0.002 0.000 0.164 84 G C 0.038 174.970 174.900 0.053 0.000 1.009 84 G CA -0.069 45.062 45.100 0.051 0.000 0.677 84 G HN 0.256 nan 8.290 nan 0.000 0.508 85 L N 0.017 121.294 121.223 0.090 0.000 2.334 85 L HA 0.859 5.200 4.340 0.002 0.000 0.270 85 L C 0.782 177.759 176.870 0.179 0.000 1.018 85 L CA -1.356 53.544 54.840 0.101 0.000 0.811 85 L CB 1.440 43.548 42.059 0.083 0.000 1.271 85 L HN 0.251 nan 8.230 nan 0.000 0.443 86 R N 0.823 121.415 120.500 0.154 0.000 2.686 86 R HA 0.448 4.789 4.340 0.002 0.000 0.286 86 R C -1.081 175.231 176.300 0.021 0.000 0.969 86 R CA -0.903 55.269 56.100 0.120 0.000 0.898 86 R CB 1.764 32.086 30.300 0.037 0.000 1.183 86 R HN 0.504 nan 8.270 nan 0.000 0.456 87 Q N 1.607 121.335 119.800 -0.120 0.000 2.304 87 Q HA 0.190 4.531 4.340 0.002 0.000 0.260 87 Q C -0.746 175.117 176.000 -0.229 0.000 0.965 87 Q CA -0.335 55.177 55.803 -0.485 0.000 0.898 87 Q CB 1.308 29.816 28.738 -0.383 0.000 1.196 87 Q HN 0.420 nan 8.270 nan 0.000 0.402 88 V N 4.259 124.043 119.914 -0.216 0.000 2.383 88 V HA 0.223 4.344 4.120 0.002 0.000 0.275 88 V C 0.264 176.315 176.094 -0.072 0.000 1.036 88 V CA -0.637 61.617 62.300 -0.076 0.000 0.889 88 V CB 0.964 32.792 31.823 0.009 0.000 0.985 88 V HN 0.912 nan 8.190 nan 0.000 0.459 89 T N 0.959 115.486 114.554 -0.044 0.000 2.882 89 T HA 0.566 4.917 4.350 0.002 0.000 0.287 89 T C 0.971 175.660 174.700 -0.018 0.000 0.992 89 T CA 0.157 62.237 62.100 -0.033 0.000 1.076 89 T CB 1.391 70.245 68.868 -0.024 0.000 0.961 89 T HN 1.696 nan 8.240 nan 0.000 0.490 90 G N 1.457 110.248 108.800 -0.015 0.000 2.295 90 G HA2 -0.179 3.782 3.960 0.002 0.000 0.287 90 G HA3 -0.179 3.782 3.960 0.002 0.000 0.287 90 G C -0.042 174.851 174.900 -0.011 0.000 1.055 90 G CA -0.124 44.971 45.100 -0.009 0.000 0.922 90 G HN 1.043 nan 8.290 nan 0.000 0.503 91 V N 0.256 120.162 119.914 -0.013 0.000 2.455 91 V HA 0.396 4.517 4.120 0.002 0.000 0.273 91 V C 1.539 177.627 176.094 -0.011 0.000 1.045 91 V CA 0.960 63.248 62.300 -0.019 0.000 0.976 91 V CB 1.284 33.092 31.823 -0.025 0.000 0.993 91 V HN 0.494 nan 8.190 nan 0.000 0.475 92 T N 4.720 119.266 114.554 -0.014 0.000 3.031 92 T HA 0.149 4.500 4.350 0.002 0.000 0.254 92 T C 0.686 175.382 174.700 -0.006 0.000 1.060 92 T CA 0.464 62.560 62.100 -0.007 0.000 1.135 92 T CB 0.002 68.865 68.868 -0.008 0.000 0.896 92 T HN 0.714 nan 8.240 nan 0.000 0.472 93 R N -0.055 120.436 120.500 -0.015 0.000 2.633 93 R HA 0.516 4.857 4.340 0.002 0.000 0.255 93 R C -2.523 173.761 176.300 -0.027 0.000 1.106 93 R CA -0.552 55.540 56.100 -0.012 0.000 0.959 93 R CB 1.146 31.442 30.300 -0.008 0.000 1.259 93 R HN -0.001 nan 8.270 nan 0.000 0.453 94 V N 3.423 123.325 119.914 -0.020 0.000 2.409 94 V HA 0.532 4.654 4.120 0.002 0.000 0.291 94 V C -0.587 175.502 176.094 -0.008 0.000 1.020 94 V CA -0.409 61.869 62.300 -0.036 0.000 0.848 94 V CB 2.116 33.906 31.823 -0.055 0.000 0.990 94 V HN 0.872 nan 8.190 nan 0.000 0.430 95 T N 6.269 120.816 114.554 -0.012 0.000 2.792 95 T HA 0.653 5.004 4.350 0.002 0.000 0.280 95 T C -0.587 174.128 174.700 0.027 0.000 0.990 95 T CA -0.141 61.969 62.100 0.018 0.000 0.960 95 T CB 1.220 70.094 68.868 0.009 0.000 0.939 95 T HN 0.583 nan 8.240 nan 0.000 0.439 96 I N 2.461 123.080 120.570 0.083 0.000 2.418 96 I HA 0.547 4.718 4.170 0.002 0.000 0.287 96 I C -0.596 175.625 176.117 0.174 0.000 1.008 96 I CA -0.668 60.688 61.300 0.093 0.000 1.104 96 I CB 1.182 39.200 38.000 0.030 0.000 1.264 96 I HN 0.415 nan 8.210 nan 0.000 0.438 97 R N 6.003 126.567 120.500 0.106 0.000 2.229 97 R HA 0.413 4.755 4.340 0.002 0.000 0.328 97 R C -0.708 175.657 176.300 0.108 0.000 1.009 97 R CA -0.798 55.359 56.100 0.094 0.000 0.864 97 R CB 1.378 31.703 30.300 0.042 0.000 1.085 97 R HN 0.569 nan 8.270 nan 0.000 0.453 98 K N 2.370 122.848 120.400 0.129 0.000 2.265 98 K HA 0.160 4.481 4.320 0.002 0.000 0.267 98 K C -0.075 176.557 176.600 0.054 0.000 0.994 98 K CA -0.059 56.297 56.287 0.116 0.000 0.860 98 K CB 1.137 33.760 32.500 0.205 0.000 1.099 98 K HN 0.688 nan 8.250 nan 0.000 0.448 99 S N 2.567 118.291 115.700 0.040 0.000 3.330 99 S HA -0.292 4.180 4.470 0.002 0.000 0.630 99 S C 1.058 175.665 174.600 0.012 0.000 2.776 99 S CA 1.570 59.783 58.200 0.022 0.000 3.494 99 S CB -0.768 62.443 63.200 0.018 0.000 0.291 99 S HN 0.921 nan 8.310 nan 0.000 1.451 100 K N 0.845 121.248 120.400 0.004 0.000 2.186 100 K HA 0.122 4.443 4.320 0.002 0.000 0.202 100 K C 1.254 177.850 176.600 -0.007 0.000 1.052 100 K CA 1.296 57.583 56.287 -0.001 0.000 0.965 100 K CB -0.223 32.276 32.500 -0.002 0.000 0.746 100 K HN 0.525 nan 8.250 nan 0.000 0.457 101 N N 0.036 118.728 118.700 -0.013 0.000 2.166 101 N HA 0.158 4.899 4.740 0.002 0.000 0.213 101 N C -0.455 175.028 175.510 -0.045 0.000 1.222 101 N CA 0.003 53.038 53.050 -0.025 0.000 0.900 101 N CB 1.060 39.531 38.487 -0.026 0.000 1.055 101 N HN 0.078 nan 8.380 nan 0.000 0.515 102 I N 1.773 122.314 120.570 -0.049 0.000 2.331 102 I HA 0.254 4.425 4.170 0.002 0.000 0.292 102 I C -0.654 175.394 176.117 -0.115 0.000 0.998 102 I CA -0.475 60.761 61.300 -0.107 0.000 1.267 102 I CB 1.035 38.960 38.000 -0.125 0.000 1.386 102 I HN -0.280 nan 8.210 nan 0.000 0.476 103 L N 6.859 127.971 121.223 -0.185 0.000 2.362 103 L HA 0.496 4.838 4.340 0.002 0.000 0.275 103 L C -0.879 175.841 176.870 -0.251 0.000 0.998 103 L CA -0.124 54.639 54.840 -0.128 0.000 0.820 103 L CB 1.150 43.173 42.059 -0.059 0.000 1.270 103 L HN 0.301 nan 8.230 nan 0.000 0.415 104 F N 2.733 122.676 119.950 -0.011 0.000 2.404 104 F HA 0.561 5.090 4.527 0.002 0.000 0.354 104 F C -0.024 175.769 175.800 -0.012 0.000 1.122 104 F CA -0.747 57.248 58.000 -0.009 0.000 1.080 104 F CB 1.556 40.549 39.000 -0.011 0.000 1.131 104 F HN 0.023 nan 8.300 nan 0.000 0.471 105 V N 5.914 125.909 119.914 0.136 0.000 2.350 105 V HA 0.392 4.513 4.120 0.002 0.000 0.285 105 V C -0.166 175.971 176.094 0.071 0.000 1.014 105 V CA -0.685 61.660 62.300 0.075 0.000 0.831 105 V CB 1.418 33.259 31.823 0.031 0.000 1.000 105 V HN 0.505 nan 8.190 nan 0.000 0.433 106 I N 4.115 124.719 120.570 0.056 0.000 2.328 106 I HA 0.343 4.514 4.170 0.002 0.000 0.287 106 I C 0.499 176.635 176.117 0.032 0.000 1.012 106 I CA 0.159 61.487 61.300 0.047 0.000 1.195 106 I CB 1.616 39.640 38.000 0.039 0.000 1.350 106 I HN 0.508 nan 8.210 nan 0.000 0.464 107 T N 6.267 120.841 114.554 0.032 0.000 2.806 107 T HA 0.227 4.578 4.350 0.002 0.000 0.290 107 T C -0.044 174.673 174.700 0.029 0.000 0.966 107 T CA -0.797 61.318 62.100 0.024 0.000 1.060 107 T CB 0.567 69.448 68.868 0.021 0.000 0.927 107 T HN 0.475 nan 8.240 nan 0.000 0.485 108 K N 1.574 121.987 120.400 0.023 0.000 4.430 108 K HA -0.147 4.174 4.320 0.002 0.000 0.283 108 K C -2.513 174.113 176.600 0.044 0.000 0.845 108 K CA 0.067 56.370 56.287 0.026 0.000 0.819 108 K CB -1.297 31.218 32.500 0.024 0.000 1.735 108 K HN 0.467 nan 8.250 nan 0.000 0.429 109 P HA 0.304 nan 4.420 nan 0.000 0.287 109 P C -0.726 176.634 177.300 0.100 0.000 1.296 109 P CA -0.406 62.744 63.100 0.083 0.000 0.811 109 P CB 0.805 32.542 31.700 0.062 0.000 1.211 110 D N -0.963 119.548 120.400 0.185 0.000 2.256 110 D HA 0.458 5.099 4.640 0.002 0.000 0.240 110 D C -1.015 175.444 176.300 0.266 0.000 1.062 110 D CA -0.246 53.888 54.000 0.223 0.000 0.832 110 D CB 0.957 41.961 40.800 0.341 0.000 1.135 110 D HN -0.072 nan 8.370 nan 0.000 0.484 111 V N 3.442 123.400 119.914 0.074 0.000 2.638 111 V HA 0.431 4.552 4.120 0.002 0.000 0.306 111 V C -1.124 174.874 176.094 -0.159 0.000 1.052 111 V CA -0.791 61.537 62.300 0.047 0.000 0.885 111 V CB 1.184 33.029 31.823 0.035 0.000 0.999 111 V HN 0.467 nan 8.190 nan 0.000 0.424 112 Y N 2.646 122.972 120.300 0.043 0.000 2.446 112 Y HA 0.680 5.230 4.550 0.001 0.000 0.345 112 Y C 0.105 175.951 175.900 -0.091 0.000 0.984 112 Y CA -0.715 57.367 58.100 -0.030 0.000 1.058 112 Y CB 2.085 40.461 38.460 -0.140 0.000 1.220 112 Y HN 0.506 nan 8.280 nan 0.000 0.455 113 K N 1.177 121.552 120.400 -0.042 0.000 2.426 113 K HA 0.509 4.830 4.320 0.002 0.000 0.251 113 K C -0.571 175.907 176.600 -0.204 0.000 0.941 113 K CA -0.666 55.438 56.287 -0.304 0.000 0.808 113 K CB 2.028 34.242 32.500 -0.476 0.000 1.265 113 K HN 0.685 nan 8.250 nan 0.000 0.432 114 S N 2.719 118.266 115.700 -0.255 0.000 2.560 114 S HA 0.108 4.579 4.470 0.002 0.000 0.284 114 S C -1.423 173.098 174.600 -0.131 0.000 1.327 114 S CA -1.182 56.924 58.200 -0.158 0.000 1.055 114 S CB 0.626 63.732 63.200 -0.157 0.000 0.868 114 S HN 0.547 nan 8.310 nan 0.000 0.506 115 P HA 0.102 nan 4.420 nan 0.000 0.231 115 P C 0.550 177.820 177.300 -0.050 0.000 1.168 115 P CA 0.645 63.715 63.100 -0.051 0.000 0.779 115 P CB 0.059 31.744 31.700 -0.024 0.000 0.844 116 A N -0.577 122.209 122.820 -0.056 0.000 2.197 116 A HA 0.335 4.657 4.320 0.002 0.000 0.210 116 A C 1.117 178.671 177.584 -0.049 0.000 1.180 116 A CA 0.855 52.866 52.037 -0.043 0.000 0.846 116 A CB -0.103 18.876 19.000 -0.035 0.000 0.884 116 A HN 0.406 nan 8.150 nan 0.000 0.487 117 S N -1.550 114.105 115.700 -0.076 0.000 2.724 117 S HA 0.315 4.786 4.470 0.002 0.000 0.278 117 S C -1.902 172.629 174.600 -0.114 0.000 1.190 117 S CA -0.614 57.545 58.200 -0.068 0.000 0.860 117 S CB 0.321 63.492 63.200 -0.049 0.000 1.206 117 S HN 0.002 nan 8.310 nan 0.000 0.507 118 D N 1.791 122.156 120.400 -0.059 0.000 2.943 118 D HA 0.324 4.965 4.640 0.002 0.000 0.249 118 D C -0.715 175.573 176.300 -0.019 0.000 1.231 118 D CA 0.245 54.232 54.000 -0.023 0.000 0.979 118 D CB 0.374 41.261 40.800 0.144 0.000 1.053 118 D HN 0.428 nan 8.370 nan 0.000 0.504 119 T N 0.940 115.346 114.554 -0.247 0.000 2.779 119 T HA 0.379 4.731 4.350 0.002 0.000 0.280 119 T C -0.573 173.940 174.700 -0.312 0.000 0.987 119 T CA -0.375 61.645 62.100 -0.133 0.000 0.966 119 T CB 0.903 69.704 68.868 -0.113 0.000 0.933 119 T HN 0.008 nan 8.240 nan 0.000 0.442 120 Y N 1.537 121.795 120.300 -0.069 0.000 2.536 120 Y HA 0.659 5.209 4.550 0.001 0.000 0.347 120 Y C -0.002 175.819 175.900 -0.132 0.000 1.000 120 Y CA -1.391 56.660 58.100 -0.081 0.000 1.051 120 Y CB 1.375 39.792 38.460 -0.071 0.000 1.259 120 Y HN 0.466 nan 8.280 nan 0.000 0.468 121 I N 2.622 123.181 120.570 -0.018 0.000 2.406 121 I HA 0.496 4.667 4.170 0.002 0.000 0.290 121 I C -1.154 174.801 176.117 -0.269 0.000 0.999 121 I CA -0.895 60.268 61.300 -0.229 0.000 1.124 121 I CB 1.488 39.249 38.000 -0.398 0.000 1.289 121 I HN 0.210 nan 8.210 nan 0.000 0.441 122 V N 6.909 126.585 119.914 -0.398 0.000 2.444 122 V HA 0.415 4.536 4.120 0.002 0.000 0.294 122 V C -0.750 175.120 176.094 -0.373 0.000 1.022 122 V CA -0.541 61.598 62.300 -0.268 0.000 0.850 122 V CB 1.549 33.296 31.823 -0.126 0.000 0.992 122 V HN 0.401 nan 8.190 nan 0.000 0.426 123 F N 3.278 123.273 119.950 0.075 0.000 2.375 123 F HA 0.832 5.361 4.527 0.003 0.000 0.361 123 F C 0.752 176.587 175.800 0.058 0.000 1.117 123 F CA -0.171 57.876 58.000 0.077 0.000 1.037 123 F CB 2.023 41.096 39.000 0.120 0.000 1.192 123 F HN 0.721 nan 8.300 nan 0.000 0.452 124 G N 2.160 111.082 108.800 0.204 0.000 2.340 124 G HA2 0.201 4.162 3.960 0.002 0.000 0.300 124 G HA3 0.201 4.162 3.960 0.002 0.000 0.300 124 G C -1.713 173.242 174.900 0.091 0.000 1.488 124 G CA -1.141 44.038 45.100 0.132 0.000 0.878 124 G HN 0.465 nan 8.290 nan 0.000 0.618 125 E N 0.644 120.892 120.200 0.081 0.000 2.406 125 E HA 0.432 4.783 4.350 0.002 0.000 0.258 125 E C 0.287 176.935 176.600 0.080 0.000 1.043 125 E CA 0.294 56.738 56.400 0.073 0.000 0.929 125 E CB 1.020 30.757 29.700 0.062 0.000 0.969 125 E HN 1.224 nan 8.360 nan 0.000 0.462 126 A N 5.417 128.297 122.820 0.101 0.000 2.309 126 A HA 0.221 4.542 4.320 0.002 0.000 0.290 126 A C 0.163 177.833 177.584 0.143 0.000 1.206 126 A CA -0.582 51.549 52.037 0.157 0.000 0.850 126 A CB 0.396 19.550 19.000 0.256 0.000 1.118 126 A HN 0.633 nan 8.150 nan 0.000 0.523 127 K N 3.259 123.719 120.400 0.099 0.000 2.253 127 K HA 0.429 4.750 4.320 0.002 0.000 0.277 127 K C -1.137 175.458 176.600 -0.009 0.000 1.053 127 K CA -0.441 55.873 56.287 0.045 0.000 0.892 127 K CB 0.393 32.908 32.500 0.024 0.000 1.102 127 K HN 0.614 nan 8.250 nan 0.000 0.469 128 I N 3.118 123.647 120.570 -0.069 0.000 2.428 128 I HA 0.163 4.334 4.170 0.002 0.000 0.289 128 I C 0.342 176.358 176.117 -0.169 0.000 1.019 128 I CA 0.077 61.240 61.300 -0.228 0.000 1.351 128 I CB 1.233 39.055 38.000 -0.297 0.000 1.412 128 I HN 0.469 nan 8.210 nan 0.000 0.513 129 E N 3.670 123.749 120.200 -0.203 0.000 2.222 129 E HA 0.293 4.644 4.350 0.002 0.000 0.267 129 E C -1.494 175.022 176.600 -0.139 0.000 0.884 129 E CA -0.706 55.616 56.400 -0.131 0.000 0.764 129 E CB 1.869 31.511 29.700 -0.097 0.000 1.169 129 E HN 0.402 nan 8.360 nan 0.000 0.413 130 D N 3.873 124.215 120.400 -0.097 0.000 2.440 130 D HA 0.216 4.858 4.640 0.002 0.000 0.239 130 D C 0.576 176.844 176.300 -0.053 0.000 1.084 130 D CA -0.317 53.636 54.000 -0.079 0.000 0.843 130 D CB 1.154 41.913 40.800 -0.068 0.000 1.097 130 D HN 0.401 nan 8.370 nan 0.000 0.531 131 L N 1.939 123.134 121.223 -0.047 0.000 2.418 131 L HA -0.008 4.334 4.340 0.002 0.000 0.218 131 L C 2.183 179.037 176.870 -0.027 0.000 1.125 131 L CA 0.095 54.914 54.840 -0.034 0.000 0.835 131 L CB -0.105 41.936 42.059 -0.030 0.000 0.953 131 L HN 0.276 nan 8.230 nan 0.000 0.454 132 S N -0.280 115.403 115.700 -0.028 0.000 2.407 132 S HA -0.164 4.307 4.470 0.002 0.000 0.235 132 S C 0.897 175.487 174.600 -0.018 0.000 1.036 132 S CA 1.366 59.553 58.200 -0.021 0.000 1.013 132 S CB -0.157 63.031 63.200 -0.022 0.000 0.820 132 S HN 0.590 nan 8.310 nan 0.000 0.476 133 Q N 0.000 119.788 119.800 -0.020 0.000 2.315 133 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 133 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 133 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 133 Q HN 0.000 nan 8.270 nan 0.000 0.481