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 3lw5_1_E DATA FIRST_RESID 66 DATA SEQUENCE IGPKRGAKVK ILRKESYWYK GTGSVVAVDQ DPNTRYPVVV RFNKVNYANV DATA SEQUENCE STNNYALDEI VEVE 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 66 I HA 0.000 nan 4.170 nan 0.000 0.288 66 I C 0.000 176.120 176.117 0.005 0.000 1.063 66 I CA 0.000 61.304 61.300 0.006 0.000 1.566 66 I CB 0.000 38.004 38.000 0.007 0.000 1.214 67 G N 4.366 113.169 108.800 0.005 0.000 2.284 67 G HA2 -0.073 3.887 3.960 0.000 0.000 0.201 67 G HA3 -0.073 3.887 3.960 0.000 0.000 0.201 67 G C -1.869 173.033 174.900 0.003 0.000 0.998 67 G CA -0.011 45.091 45.100 0.004 0.000 0.651 67 G HN 0.763 nan 8.290 nan 0.000 0.489 68 P HA 0.799 nan 4.420 nan 0.000 0.289 68 P C -1.176 176.127 177.300 0.004 0.000 1.300 68 P CA -0.639 62.463 63.100 0.003 0.000 0.828 68 P CB 1.110 32.812 31.700 0.003 0.000 1.235 69 K N 0.060 120.463 120.400 0.004 0.000 2.307 69 K HA 0.366 4.686 4.320 0.000 0.000 0.263 69 K C 0.971 177.575 176.600 0.007 0.000 0.973 69 K CA -0.733 55.557 56.287 0.006 0.000 0.846 69 K CB 2.648 35.150 32.500 0.004 0.000 1.100 69 K HN 0.319 nan 8.250 nan 0.000 0.438 70 R N 2.036 122.542 120.500 0.010 0.000 2.055 70 R HA -0.005 4.335 4.340 0.000 0.000 0.228 70 R C 0.081 176.391 176.300 0.017 0.000 1.143 70 R CA 1.504 57.612 56.100 0.014 0.000 0.945 70 R CB -0.015 30.294 30.300 0.015 0.000 0.841 70 R HN 0.766 nan 8.270 nan 0.000 0.429 71 G N -0.600 108.211 108.800 0.019 0.000 4.740 71 G HA2 0.504 4.464 3.960 0.000 0.000 0.290 71 G HA3 0.504 4.464 3.960 0.000 0.000 0.290 71 G C 0.131 175.044 174.900 0.022 0.000 1.333 71 G CA 0.124 45.238 45.100 0.023 0.000 0.923 71 G HN 0.391 nan 8.290 nan 0.000 0.559 72 A N 1.295 124.124 122.820 0.015 0.000 1.897 72 A HA 0.443 4.763 4.320 0.000 0.000 0.215 72 A C 1.200 178.793 177.584 0.014 0.000 1.181 72 A CA 1.613 53.658 52.037 0.013 0.000 0.620 72 A CB -0.092 18.912 19.000 0.007 0.000 0.821 72 A HN 1.061 nan 8.150 nan 0.000 0.443 73 K N -1.925 118.480 120.400 0.008 0.000 2.713 73 K HA 0.321 4.641 4.320 0.000 0.000 0.323 73 K C -1.358 175.231 176.600 -0.018 0.000 1.293 73 K CA -0.141 56.144 56.287 -0.002 0.000 1.125 73 K CB -0.554 31.940 32.500 -0.009 0.000 1.399 73 K HN 0.638 nan 8.250 nan 0.000 0.438 74 V N -0.347 119.550 119.914 -0.028 0.000 2.577 74 V HA 0.580 4.700 4.120 0.000 0.000 0.303 74 V C 0.072 176.114 176.094 -0.086 0.000 1.042 74 V CA -0.907 61.361 62.300 -0.052 0.000 0.872 74 V CB 1.612 33.406 31.823 -0.048 0.000 0.998 74 V HN 0.899 nan 8.190 nan 0.000 0.423 75 K N 3.258 123.597 120.400 -0.101 0.000 2.230 75 K HA 0.568 4.888 4.320 0.000 0.000 0.253 75 K C -0.987 175.500 176.600 -0.189 0.000 1.008 75 K CA -0.305 55.899 56.287 -0.137 0.000 0.910 75 K CB 0.772 33.194 32.500 -0.131 0.000 0.994 75 K HN 0.759 nan 8.250 nan 0.000 0.495 76 I N 3.004 123.421 120.570 -0.256 0.000 2.509 76 I HA 0.290 4.460 4.170 0.000 0.000 0.293 76 I C -0.606 175.234 176.117 -0.461 0.000 1.020 76 I CA -0.337 60.760 61.300 -0.339 0.000 1.088 76 I CB 1.819 39.563 38.000 -0.426 0.000 1.267 76 I HN 0.495 nan 8.210 nan 0.000 0.430 77 L N 6.548 127.552 121.223 -0.366 0.000 2.574 77 L HA 0.356 4.696 4.340 0.000 0.000 0.258 77 L C 0.806 177.619 176.870 -0.095 0.000 1.520 77 L CA -0.264 54.315 54.840 -0.434 0.000 0.775 77 L CB -0.234 41.639 42.059 -0.310 0.000 1.028 77 L HN 0.605 nan 8.230 nan 0.000 0.516 78 R N 0.308 120.833 120.500 0.041 0.000 2.140 78 R HA 0.102 4.442 4.340 0.000 0.000 0.213 78 R C 0.888 177.380 176.300 0.320 0.000 1.059 78 R CA 0.087 56.297 56.100 0.183 0.000 1.000 78 R CB -0.343 30.069 30.300 0.185 0.000 0.910 78 R HN 0.338 nan 8.270 nan 0.000 0.455 79 K N 0.384 121.162 120.400 0.630 0.000 3.512 79 K HA -0.140 4.180 4.320 0.000 0.000 0.309 79 K C 1.134 177.775 176.600 0.068 0.000 1.350 79 K CA 1.198 57.699 56.287 0.357 0.000 0.960 79 K CB -0.451 32.173 32.500 0.206 0.000 1.290 79 K HN 0.494 nan 8.250 nan 0.000 0.454 80 E N 0.025 120.314 120.200 0.148 0.000 2.250 80 E HA 0.003 4.353 4.350 0.000 0.000 0.192 80 E C 0.501 177.210 176.600 0.181 0.000 0.986 80 E CA 0.353 56.821 56.400 0.114 0.000 0.849 80 E CB 0.110 29.858 29.700 0.081 0.000 0.797 80 E HN 0.162 nan 8.360 nan 0.000 0.482 81 S N 0.379 116.245 115.700 0.277 0.000 2.537 81 S HA -0.004 4.466 4.470 0.000 0.000 0.286 81 S C 0.579 175.420 174.600 0.401 0.000 1.299 81 S CA -0.454 57.916 58.200 0.283 0.000 1.067 81 S CB 0.125 63.481 63.200 0.260 0.000 0.864 81 S HN 0.373 nan 8.310 nan 0.000 0.494 82 Y N 5.274 125.811 120.300 0.394 0.000 2.128 82 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 82 Y C 1.651 177.997 175.900 0.744 0.000 1.154 82 Y CA 1.948 60.442 58.100 0.657 0.000 1.149 82 Y CB -0.276 38.791 38.460 1.012 0.000 0.976 82 Y HN 0.879 nan 8.280 nan 0.000 0.505 83 W N -1.675 119.910 121.300 0.475 0.000 2.363 83 W HA -0.175 4.485 4.660 -0.000 0.000 0.296 83 W C 1.301 177.927 176.519 0.179 0.000 1.212 83 W CA 0.305 57.827 57.345 0.295 0.000 1.260 83 W CB -0.829 28.742 29.460 0.184 0.000 1.131 83 W HN 0.265 nan 8.180 nan 0.000 0.530 84 Y N 0.653 121.091 120.300 0.230 0.000 2.835 84 Y HA -0.565 3.985 4.550 0.000 0.000 0.470 84 Y C 2.141 178.060 175.900 0.031 0.000 1.154 84 Y CA 1.969 60.115 58.100 0.077 0.000 2.680 84 Y CB -1.305 37.192 38.460 0.061 0.000 1.184 84 Y HN -0.220 nan 8.280 nan 0.000 0.622 85 K N 0.846 121.234 120.400 -0.020 0.000 2.026 85 K HA 0.010 4.330 4.320 0.000 0.000 0.208 85 K C 1.059 177.634 176.600 -0.041 0.000 1.048 85 K CA 0.852 57.080 56.287 -0.098 0.000 0.929 85 K CB -0.888 31.640 32.500 0.048 0.000 0.713 85 K HN 0.613 nan 8.250 nan 0.000 0.439 86 G N 2.289 111.109 108.800 0.034 0.000 2.178 86 G HA2 -0.029 3.931 3.960 0.000 0.000 0.244 86 G HA3 -0.029 3.931 3.960 0.000 0.000 0.244 86 G C -0.095 174.737 174.900 -0.113 0.000 1.213 86 G CA 0.063 45.129 45.100 -0.056 0.000 0.912 86 G HN 0.288 nan 8.290 nan 0.000 0.474 87 T N 0.746 115.175 114.554 -0.208 0.000 2.772 87 T HA 0.724 5.074 4.350 0.000 0.000 0.288 87 T C 0.703 175.243 174.700 -0.266 0.000 0.994 87 T CA -0.017 61.978 62.100 -0.175 0.000 0.951 87 T CB 2.014 70.803 68.868 -0.131 0.000 0.933 87 T HN 0.750 nan 8.240 nan 0.000 0.447 88 G N 1.555 110.268 108.800 -0.146 0.000 3.259 88 G HA2 0.553 4.513 3.960 0.000 0.000 0.193 88 G HA3 0.553 4.513 3.960 0.000 0.000 0.193 88 G C -0.563 174.398 174.900 0.102 0.000 1.457 88 G CA -0.467 44.610 45.100 -0.039 0.000 0.771 88 G HN 0.875 nan 8.290 nan 0.000 0.765 89 S N -0.099 115.725 115.700 0.206 0.000 2.437 89 S HA 0.609 5.079 4.470 0.000 0.000 0.305 89 S C -0.046 174.632 174.600 0.130 0.000 1.109 89 S CA -0.591 57.712 58.200 0.172 0.000 1.099 89 S CB 0.945 64.271 63.200 0.209 0.000 1.004 89 S HN 0.423 nan 8.310 nan 0.000 0.475 90 V N 4.784 124.749 119.914 0.085 0.000 3.295 90 V HA 0.721 4.841 4.120 0.000 0.000 0.308 90 V C 0.084 176.221 176.094 0.072 0.000 1.068 90 V CA -0.354 61.988 62.300 0.070 0.000 1.062 90 V CB 1.467 33.317 31.823 0.045 0.000 1.162 90 V HN 0.811 nan 8.190 nan 0.000 0.456 91 V N -1.010 118.943 119.914 0.065 0.000 3.258 91 V HA 0.518 4.638 4.120 0.000 0.000 0.298 91 V C 0.274 176.396 176.094 0.048 0.000 1.489 91 V CA -0.675 61.659 62.300 0.056 0.000 1.062 91 V CB 1.469 33.330 31.823 0.063 0.000 1.116 91 V HN 1.068 nan 8.190 nan 0.000 0.464 92 A N 0.843 123.687 122.820 0.040 0.000 3.709 92 A HA 0.064 4.384 4.320 0.000 0.000 0.278 92 A C 0.399 178.004 177.584 0.035 0.000 2.267 92 A CA 0.823 52.880 52.037 0.034 0.000 1.477 92 A CB -1.172 17.845 19.000 0.029 0.000 0.683 92 A HN 1.083 nan 8.150 nan 0.000 0.538 93 V N 1.879 121.815 119.914 0.036 0.000 2.694 93 V HA -0.032 4.088 4.120 0.000 0.000 0.306 93 V C 0.672 176.783 176.094 0.029 0.000 1.054 93 V CA -0.059 62.263 62.300 0.036 0.000 1.161 93 V CB 0.333 32.176 31.823 0.034 0.000 0.916 93 V HN 0.741 nan 8.190 nan 0.000 0.490 94 D N 3.788 124.206 120.400 0.029 0.000 2.423 94 D HA 0.067 4.707 4.640 0.000 0.000 0.238 94 D C 0.801 177.111 176.300 0.016 0.000 1.142 94 D CA 0.147 54.160 54.000 0.023 0.000 0.884 94 D CB 0.751 41.565 40.800 0.023 0.000 1.199 94 D HN 0.693 nan 8.370 nan 0.000 0.438 95 Q N 1.011 120.819 119.800 0.013 0.000 2.211 95 Q HA 0.135 4.475 4.340 0.000 0.000 0.231 95 Q C -0.719 175.285 176.000 0.007 0.000 0.865 95 Q CA -0.305 55.504 55.803 0.010 0.000 0.997 95 Q CB 0.243 28.987 28.738 0.010 0.000 1.101 95 Q HN 0.210 nan 8.270 nan 0.000 0.468 96 D N 1.776 122.179 120.400 0.006 0.000 2.437 96 D HA 0.300 4.940 4.640 0.000 0.000 0.259 96 D C -1.314 174.985 176.300 -0.001 0.000 1.118 96 D CA -1.731 52.270 54.000 0.002 0.000 1.017 96 D CB 0.988 41.789 40.800 0.000 0.000 1.120 96 D HN -0.032 nan 8.370 nan 0.000 0.541 97 P HA -0.033 nan 4.420 nan 0.000 0.222 97 P C 0.967 178.260 177.300 -0.011 0.000 1.153 97 P CA 0.502 63.598 63.100 -0.007 0.000 0.798 97 P CB 0.221 31.917 31.700 -0.007 0.000 0.796 98 N N -0.511 118.182 118.700 -0.010 0.000 2.084 98 N HA -0.080 4.660 4.740 0.000 0.000 0.190 98 N C 0.741 176.234 175.510 -0.027 0.000 1.030 98 N CA 1.688 54.729 53.050 -0.016 0.000 0.849 98 N CB -1.108 37.372 38.487 -0.010 0.000 1.012 98 N HN 0.071 nan 8.380 nan 0.000 0.423 99 T N -0.512 114.023 114.554 -0.031 0.000 2.769 99 T HA 0.422 4.772 4.350 0.000 0.000 0.258 99 T C 1.184 175.827 174.700 -0.094 0.000 1.008 99 T CA -0.277 61.788 62.100 -0.058 0.000 1.021 99 T CB 1.561 70.400 68.868 -0.047 0.000 1.788 99 T HN 0.393 nan 8.240 nan 0.000 0.577 100 R N -0.581 119.815 120.500 -0.173 0.000 2.513 100 R HA 0.165 4.505 4.340 0.000 0.000 0.245 100 R C -0.426 175.687 176.300 -0.312 0.000 0.908 100 R CA 0.097 56.039 56.100 -0.263 0.000 1.023 100 R CB 0.135 30.236 30.300 -0.333 0.000 1.338 100 R HN 0.523 nan 8.270 nan 0.000 0.575 101 Y N 2.010 122.300 120.300 -0.016 0.000 2.631 101 Y HA 0.507 5.057 4.550 -0.000 0.000 0.361 101 Y C -2.102 173.788 175.900 -0.016 0.000 0.941 101 Y CA -3.046 55.039 58.100 -0.025 0.000 1.327 101 Y CB 0.027 38.457 38.460 -0.051 0.000 1.299 101 Y HN -0.002 nan 8.280 nan 0.000 0.578 102 P HA -0.132 nan 4.420 nan 0.000 0.323 102 P C 0.236 177.590 177.300 0.090 0.000 1.374 102 P CA -0.125 63.021 63.100 0.078 0.000 0.798 102 P CB 0.284 32.013 31.700 0.049 0.000 1.763 103 V N -1.160 118.800 119.914 0.076 0.000 4.665 103 V HA -0.159 3.961 4.120 0.000 0.000 0.459 103 V C -0.167 175.991 176.094 0.107 0.000 0.691 103 V CA 0.212 62.564 62.300 0.087 0.000 1.763 103 V CB -0.833 31.042 31.823 0.087 0.000 2.086 103 V HN 0.176 nan 8.190 nan 0.000 0.494 104 V N 7.195 127.164 119.914 0.091 0.000 3.051 104 V HA 0.632 4.752 4.120 0.000 0.000 0.306 104 V C 0.490 176.663 176.094 0.132 0.000 1.083 104 V CA 0.763 63.126 62.300 0.105 0.000 1.104 104 V CB 1.717 33.589 31.823 0.082 0.000 1.027 104 V HN 1.684 nan 8.190 nan 0.000 0.483 105 V N 2.980 122.998 119.914 0.173 0.000 3.159 105 V HA 0.997 5.117 4.120 0.000 0.000 0.308 105 V C -1.124 175.110 176.094 0.233 0.000 1.190 105 V CA -1.171 61.224 62.300 0.159 0.000 1.037 105 V CB 2.579 34.454 31.823 0.087 0.000 1.060 105 V HN 1.010 nan 8.190 nan 0.000 0.437 106 R N 2.186 122.834 120.500 0.246 0.000 2.725 106 R HA 0.891 5.231 4.340 0.000 0.000 0.277 106 R C -1.590 174.929 176.300 0.365 0.000 0.987 106 R CA -0.487 55.799 56.100 0.309 0.000 0.901 106 R CB 1.622 32.033 30.300 0.186 0.000 1.207 106 R HN 0.937 nan 8.270 nan 0.000 0.463 107 F N 1.710 121.749 119.950 0.149 0.000 2.645 107 F HA 0.336 4.863 4.527 0.000 0.000 0.310 107 F C 0.188 175.913 175.800 -0.125 0.000 1.102 107 F CA -1.308 56.688 58.000 -0.007 0.000 0.952 107 F CB 2.047 41.030 39.000 -0.029 0.000 1.326 107 F HN 0.766 nan 8.300 nan 0.000 0.456 108 N N 1.564 119.569 118.700 -1.158 0.000 2.244 108 N HA -0.122 4.618 4.740 0.000 0.000 0.183 108 N C -0.472 174.664 175.510 -0.623 0.000 1.016 108 N CA 0.936 53.490 53.050 -0.825 0.000 0.866 108 N CB -0.674 37.351 38.487 -0.770 0.000 0.980 108 N HN 0.486 nan 8.380 nan 0.000 0.430 109 K N 0.564 120.637 120.400 -0.544 0.000 2.472 109 K HA 0.078 4.398 4.320 0.000 0.000 0.280 109 K C 0.567 176.896 176.600 -0.452 0.000 1.028 109 K CA -0.222 55.950 56.287 -0.192 0.000 1.045 109 K CB 1.190 33.788 32.500 0.163 0.000 0.902 109 K HN -0.090 nan 8.250 nan 0.000 0.478 110 V N 2.422 122.062 119.914 -0.457 0.000 2.442 110 V HA 0.018 4.138 4.120 0.000 0.000 0.195 110 V C 0.692 176.186 176.094 -1.000 0.000 1.094 110 V CA 0.946 62.909 62.300 -0.561 0.000 1.202 110 V CB -0.705 30.891 31.823 -0.378 0.000 0.756 110 V HN 1.185 nan 8.190 nan 0.000 0.479 111 N N -3.870 114.216 118.700 -1.023 0.000 3.802 111 N HA -0.018 4.722 4.740 0.000 0.000 0.249 111 N C -0.200 174.884 175.510 -0.711 0.000 1.265 111 N CA -0.279 51.794 53.050 -1.630 0.000 0.721 111 N CB -0.613 37.234 38.487 -1.067 0.000 1.595 111 N HN 0.057 nan 8.380 nan 0.000 0.364 112 Y N -0.334 119.861 120.300 -0.174 0.000 2.509 112 Y HA 0.367 4.917 4.550 0.000 0.000 0.293 112 Y C 1.231 177.143 175.900 0.021 0.000 1.133 112 Y CA 1.321 59.455 58.100 0.056 0.000 1.283 112 Y CB -0.110 38.467 38.460 0.195 0.000 1.001 112 Y HN 0.622 nan 8.280 nan 0.000 0.555 113 A N -0.287 122.585 122.820 0.088 0.000 2.288 113 A HA 0.324 4.644 4.320 0.000 0.000 0.328 113 A C 0.715 178.299 177.584 0.000 0.000 1.123 113 A CA -0.408 51.667 52.037 0.063 0.000 0.861 113 A CB 0.502 19.548 19.000 0.078 0.000 1.272 113 A HN 0.384 nan 8.150 nan 0.000 0.490 114 N N -0.686 118.016 118.700 0.004 0.000 2.069 114 N HA -0.061 4.679 4.740 0.000 0.000 0.191 114 N C -0.005 175.489 175.510 -0.028 0.000 1.031 114 N CA 1.576 54.615 53.050 -0.018 0.000 0.852 114 N CB -0.294 38.188 38.487 -0.007 0.000 1.018 114 N HN 0.327 nan 8.380 nan 0.000 0.423 115 V N 0.543 120.455 119.914 -0.003 0.000 2.384 115 V HA 0.482 4.602 4.120 0.000 0.000 0.287 115 V C -0.390 175.733 176.094 0.049 0.000 1.020 115 V CA -0.973 61.332 62.300 0.007 0.000 0.850 115 V CB 1.266 33.099 31.823 0.017 0.000 0.987 115 V HN 0.300 nan 8.190 nan 0.000 0.436 116 S N 2.495 118.234 115.700 0.065 0.000 2.707 116 S HA 0.790 5.260 4.470 0.000 0.000 0.303 116 S C -0.402 174.374 174.600 0.294 0.000 1.132 116 S CA -0.452 57.898 58.200 0.249 0.000 1.046 116 S CB 1.745 65.222 63.200 0.462 0.000 1.004 116 S HN 0.990 nan 8.310 nan 0.000 0.483 117 T N 0.755 115.487 114.554 0.296 0.000 2.881 117 T HA 0.637 4.987 4.350 0.000 0.000 0.290 117 T C -1.018 173.829 174.700 0.246 0.000 1.000 117 T CA -0.719 61.613 62.100 0.387 0.000 0.978 117 T CB 1.636 70.644 68.868 0.233 0.000 0.997 117 T HN 0.586 nan 8.240 nan 0.000 0.443 118 N N 1.810 120.638 118.700 0.213 0.000 2.312 118 N HA 0.470 5.210 4.740 0.000 0.000 0.296 118 N C -1.452 174.064 175.510 0.011 0.000 1.193 118 N CA -0.582 52.463 53.050 -0.009 0.000 0.773 118 N CB 2.354 40.692 38.487 -0.248 0.000 1.435 118 N HN 0.909 nan 8.380 nan 0.000 0.484 119 N N 0.713 119.296 118.700 -0.196 0.000 2.399 119 N HA 0.378 5.118 4.740 0.000 0.000 0.295 119 N C -1.540 173.789 175.510 -0.302 0.000 1.048 119 N CA -0.068 52.926 53.050 -0.093 0.000 0.886 119 N CB 0.931 39.388 38.487 -0.050 0.000 1.185 119 N HN 0.397 nan 8.380 nan 0.000 0.487 120 Y N -0.461 119.817 120.300 -0.036 0.000 2.609 120 Y HA 0.763 5.313 4.550 -0.000 0.000 0.342 120 Y C -0.075 175.850 175.900 0.043 0.000 1.058 120 Y CA -1.075 57.013 58.100 -0.021 0.000 1.055 120 Y CB 2.192 40.611 38.460 -0.068 0.000 1.292 120 Y HN 0.871 nan 8.280 nan 0.000 0.476 121 A N 0.507 123.455 122.820 0.214 0.000 2.437 121 A HA 0.561 4.881 4.320 0.000 0.000 0.292 121 A C -0.108 177.535 177.584 0.098 0.000 1.173 121 A CA -0.531 51.592 52.037 0.144 0.000 0.785 121 A CB 0.875 19.959 19.000 0.140 0.000 1.351 121 A HN 0.736 nan 8.150 nan 0.000 0.431 122 L N 0.131 121.387 121.223 0.055 0.000 2.141 122 L HA 0.031 4.371 4.340 0.000 0.000 0.209 122 L C 0.118 177.003 176.870 0.025 0.000 1.094 122 L CA 1.364 56.224 54.840 0.032 0.000 0.763 122 L CB -1.024 41.046 42.059 0.017 0.000 0.908 122 L HN 0.636 nan 8.230 nan 0.000 0.437 123 D N 0.550 120.965 120.400 0.026 0.000 2.472 123 D HA -0.040 4.600 4.640 0.000 0.000 0.237 123 D C 1.246 177.568 176.300 0.036 0.000 1.141 123 D CA 0.230 54.245 54.000 0.024 0.000 0.875 123 D CB 0.602 41.417 40.800 0.025 0.000 1.192 123 D HN 0.260 nan 8.370 nan 0.000 0.450 124 E N 0.965 121.176 120.200 0.018 0.000 2.482 124 E HA -0.000 4.350 4.350 0.000 0.000 0.196 124 E C 0.690 177.288 176.600 -0.004 0.000 1.047 124 E CA 0.184 56.587 56.400 0.005 0.000 0.869 124 E CB -0.000 29.699 29.700 -0.001 0.000 0.836 124 E HN 0.532 nan 8.360 nan 0.000 0.520 125 I N -1.226 119.340 120.570 -0.006 0.000 2.339 125 I HA 0.290 4.460 4.170 0.000 0.000 0.290 125 I C -0.321 175.767 176.117 -0.049 0.000 0.994 125 I CA -1.172 60.114 61.300 -0.024 0.000 1.191 125 I CB 1.698 39.691 38.000 -0.012 0.000 1.343 125 I HN -0.381 nan 8.210 nan 0.000 0.458 126 V N 3.727 123.598 119.914 -0.071 0.000 2.357 126 V HA 0.600 4.720 4.120 0.000 0.000 0.284 126 V C 0.210 176.268 176.094 -0.060 0.000 1.018 126 V CA -0.410 61.856 62.300 -0.056 0.000 0.841 126 V CB -0.021 31.765 31.823 -0.061 0.000 0.991 126 V HN 1.098 nan 8.190 nan 0.000 0.437 127 E N 3.103 123.276 120.200 -0.044 0.000 3.180 127 E HA -0.230 4.120 4.350 0.000 0.000 0.321 127 E C -0.064 176.506 176.600 -0.049 0.000 1.452 127 E CA 0.712 57.086 56.400 -0.043 0.000 1.710 127 E CB -0.930 28.741 29.700 -0.047 0.000 1.867 127 E HN 1.627 nan 8.360 nan 0.000 0.513 128 V N -1.218 118.665 119.914 -0.051 0.000 3.435 128 V HA -0.094 4.026 4.120 0.000 0.000 0.493 128 V C 0.397 176.472 176.094 -0.033 0.000 0.682 128 V CA 1.029 63.305 62.300 -0.040 0.000 2.040 128 V CB -0.966 30.838 31.823 -0.032 0.000 2.480 128 V HN 1.370 nan 8.190 nan 0.000 0.505 129 E N 0.000 120.184 120.200 -0.026 0.000 2.725 129 E HA 0.000 4.350 4.350 0.000 0.000 0.291 129 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 129 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 129 E HN 0.000 nan 8.360 nan 0.000 0.440