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 3o4a_1_C DATA FIRST_RESID 11 DATA SEQUENCE PVLLKSTETG QYLRINPDGT VDGTRDRSDQ HIQFQISPEG GGEVLLKSTE DATA SEQUENCE TGQYLRINPD GTVDGRDRSD QHIQFQISPE GGGEVLLKST ETGXXXQYLR DATA SEQUENCE INPDGTVDGX XXRDRSDQHI QFQISPE 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.331 177.300 0.052 0.000 1.155 11 P CA 0.000 63.121 63.100 0.034 0.000 0.800 11 P CB 0.000 31.706 31.700 0.010 0.000 0.726 12 V N -1.784 118.185 119.914 0.091 0.000 3.046 12 V HA 0.813 4.932 4.120 -0.001 0.000 0.316 12 V C -0.892 175.298 176.094 0.160 0.000 1.104 12 V CA -0.895 61.466 62.300 0.101 0.000 1.006 12 V CB 1.769 33.642 31.823 0.083 0.000 1.058 12 V HN 0.448 nan 8.190 nan 0.000 0.440 13 L N 2.042 123.358 121.223 0.154 0.000 2.331 13 L HA 0.628 4.967 4.340 -0.001 0.000 0.275 13 L C -0.816 176.188 176.870 0.223 0.000 1.022 13 L CA -0.651 54.330 54.840 0.236 0.000 0.812 13 L CB 1.786 43.972 42.059 0.213 0.000 1.257 13 L HN 0.506 nan 8.230 nan 0.000 0.435 14 L N 3.192 124.552 121.223 0.229 0.000 2.318 14 L HA 0.482 4.822 4.340 -0.001 0.000 0.277 14 L C -0.326 176.732 176.870 0.313 0.000 1.008 14 L CA -0.307 54.608 54.840 0.124 0.000 0.846 14 L CB 1.350 43.246 42.059 -0.272 0.000 1.220 14 L HN 0.524 nan 8.230 nan 0.000 0.423 15 K N 2.285 122.845 120.400 0.266 0.000 2.274 15 K HA 0.360 4.680 4.320 -0.001 0.000 0.262 15 K C -0.221 176.319 176.600 -0.100 0.000 0.961 15 K CA -0.379 55.900 56.287 -0.013 0.000 0.833 15 K CB 1.848 34.226 32.500 -0.203 0.000 1.102 15 K HN 0.458 nan 8.250 nan 0.000 0.436 16 S N 2.545 118.063 115.700 -0.304 0.000 2.510 16 S HA -0.013 4.457 4.470 -0.001 0.000 0.279 16 S C 1.289 175.684 174.600 -0.341 0.000 1.284 16 S CA -0.032 57.827 58.200 -0.569 0.000 1.059 16 S CB 0.667 63.581 63.200 -0.476 0.000 0.901 16 S HN 0.750 nan 8.310 nan 0.000 0.491 17 T N 2.143 116.510 114.554 -0.312 0.000 2.951 17 T HA -0.063 4.286 4.350 -0.001 0.000 0.268 17 T C 1.432 176.025 174.700 -0.177 0.000 1.073 17 T CA 1.207 63.188 62.100 -0.198 0.000 1.134 17 T CB -0.338 68.436 68.868 -0.155 0.000 0.884 17 T HN 0.672 nan 8.240 nan 0.000 0.479 18 E N 1.893 121.970 120.200 -0.205 0.000 2.107 18 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 18 E C 2.080 178.626 176.600 -0.090 0.000 0.982 18 E CA 1.631 57.926 56.400 -0.175 0.000 0.809 18 E CB -0.201 29.316 29.700 -0.305 0.000 0.756 18 E HN 0.776 nan 8.360 nan 0.000 0.459 19 T N -4.758 109.751 114.554 -0.075 0.000 3.040 19 T HA 0.333 4.683 4.350 -0.001 0.000 0.266 19 T C 1.418 176.063 174.700 -0.092 0.000 1.005 19 T CA 0.254 62.328 62.100 -0.044 0.000 0.906 19 T CB 0.586 69.454 68.868 0.000 0.000 1.082 19 T HN 0.256 nan 8.240 nan 0.000 0.531 20 G N 1.709 110.415 108.800 -0.156 0.000 2.166 20 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.260 20 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.260 20 G C -0.168 174.537 174.900 -0.325 0.000 0.986 20 G CA 0.292 45.256 45.100 -0.227 0.000 0.683 20 G HN 0.689 nan 8.290 nan 0.000 0.527 21 Q N -0.833 118.823 119.800 -0.240 0.000 2.259 21 Q HA 0.556 4.895 4.340 -0.001 0.000 0.249 21 Q C -0.457 175.407 176.000 -0.226 0.000 0.914 21 Q CA -0.496 55.205 55.803 -0.171 0.000 0.904 21 Q CB 0.817 29.532 28.738 -0.038 0.000 1.213 21 Q HN 0.451 nan 8.270 nan 0.000 0.428 22 Y N 1.016 121.370 120.300 0.091 0.000 2.323 22 Y HA 0.252 4.802 4.550 -0.001 0.000 0.331 22 Y C 0.206 176.211 175.900 0.174 0.000 1.092 22 Y CA -0.692 57.490 58.100 0.136 0.000 1.150 22 Y CB 0.733 39.269 38.460 0.127 0.000 1.200 22 Y HN 0.406 nan 8.280 nan 0.000 0.472 23 L N 4.277 125.718 121.223 0.364 0.000 2.453 23 L HA 0.279 4.619 4.340 -0.001 0.000 0.272 23 L C 0.158 177.296 176.870 0.446 0.000 1.182 23 L CA 0.201 55.237 54.840 0.327 0.000 0.858 23 L CB 0.538 42.692 42.059 0.159 0.000 1.120 23 L HN 0.611 nan 8.230 nan 0.000 0.474 24 R N 4.081 124.780 120.500 0.332 0.000 2.575 24 R HA 0.562 4.901 4.340 -0.001 0.000 0.293 24 R C -1.324 175.085 176.300 0.183 0.000 0.983 24 R CA -0.579 55.667 56.100 0.244 0.000 0.887 24 R CB 1.283 31.691 30.300 0.180 0.000 1.184 24 R HN 0.559 nan 8.270 nan 0.000 0.445 25 I N 4.382 125.003 120.570 0.085 0.000 2.312 25 I HA 0.262 4.431 4.170 -0.001 0.000 0.290 25 I C -0.150 175.907 176.117 -0.100 0.000 1.008 25 I CA -0.972 60.337 61.300 0.015 0.000 1.226 25 I CB 1.399 39.394 38.000 -0.008 0.000 1.371 25 I HN 0.528 nan 8.210 nan 0.000 0.468 26 N N 7.923 126.552 118.700 -0.119 0.000 2.483 26 N HA 0.213 4.952 4.740 -0.001 0.000 0.269 26 N C -1.787 173.565 175.510 -0.264 0.000 1.209 26 N CA -1.448 51.442 53.050 -0.267 0.000 0.969 26 N CB 0.932 39.328 38.487 -0.151 0.000 1.173 26 N HN 0.271 nan 8.380 nan 0.000 0.475 27 P HA -0.126 nan 4.420 nan 0.000 0.219 27 P C 0.460 177.692 177.300 -0.113 0.000 1.146 27 P CA 1.229 64.204 63.100 -0.209 0.000 0.808 27 P CB 0.105 31.692 31.700 -0.188 0.000 0.779 28 D N -1.926 118.417 120.400 -0.096 0.000 2.349 28 D HA 0.071 4.710 4.640 -0.001 0.000 0.224 28 D C 1.463 177.742 176.300 -0.034 0.000 1.029 28 D CA 0.649 54.618 54.000 -0.052 0.000 0.879 28 D CB -0.915 39.861 40.800 -0.039 0.000 0.906 28 D HN 0.235 nan 8.370 nan 0.000 0.528 29 G N -0.023 108.753 108.800 -0.039 0.000 2.217 29 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.246 29 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.246 29 G C 0.544 175.448 174.900 0.005 0.000 0.990 29 G CA 0.421 45.515 45.100 -0.010 0.000 0.627 29 G HN 0.797 nan 8.290 nan 0.000 0.522 30 T N -1.224 113.328 114.554 -0.004 0.000 2.899 30 T HA 0.618 4.967 4.350 -0.001 0.000 0.295 30 T C 0.017 174.734 174.700 0.028 0.000 1.033 30 T CA -0.025 62.084 62.100 0.014 0.000 1.084 30 T CB 2.535 71.409 68.868 0.009 0.000 0.979 30 T HN 0.903 nan 8.240 nan 0.000 0.532 31 V N 3.664 123.610 119.914 0.053 0.000 2.531 31 V HA 0.616 4.735 4.120 -0.001 0.000 0.301 31 V C -0.673 175.471 176.094 0.084 0.000 1.034 31 V CA -0.708 61.642 62.300 0.083 0.000 0.865 31 V CB 1.511 33.400 31.823 0.110 0.000 0.995 31 V HN 1.225 nan 8.190 nan 0.000 0.424 32 D N 2.933 123.392 120.400 0.098 0.000 2.812 32 D HA 0.621 5.261 4.640 -0.001 0.000 0.318 32 D C -0.217 176.156 176.300 0.121 0.000 1.234 32 D CA -0.441 53.614 54.000 0.092 0.000 0.989 32 D CB 1.835 42.674 40.800 0.065 0.000 1.442 32 D HN 0.674 nan 8.370 nan 0.000 0.537 33 G N -1.662 107.200 108.800 0.104 0.000 2.453 33 G HA2 0.555 4.515 3.960 -0.001 0.000 0.323 33 G HA3 0.555 4.515 3.960 -0.001 0.000 0.323 33 G C -1.109 173.858 174.900 0.113 0.000 1.198 33 G CA -0.513 44.659 45.100 0.120 0.000 0.959 33 G HN 0.540 nan 8.290 nan 0.000 0.482 34 T N -0.527 114.119 114.554 0.153 0.000 2.894 34 T HA 0.426 4.775 4.350 -0.001 0.000 0.309 34 T C 0.489 175.314 174.700 0.208 0.000 1.208 34 T CA -0.667 61.522 62.100 0.149 0.000 1.016 34 T CB 1.622 70.576 68.868 0.144 0.000 1.192 34 T HN 0.406 nan 8.240 nan 0.000 0.491 35 R N 1.012 121.610 120.500 0.163 0.000 2.334 35 R HA 0.161 4.501 4.340 -0.001 0.000 0.216 35 R C -0.232 176.195 176.300 0.212 0.000 0.905 35 R CA -0.228 55.994 56.100 0.204 0.000 1.064 35 R CB 0.246 30.608 30.300 0.103 0.000 1.046 35 R HN 0.469 nan 8.270 nan 0.000 0.508 36 D N 1.392 121.881 120.400 0.148 0.000 2.383 36 D HA -0.011 4.628 4.640 -0.001 0.000 0.245 36 D C 0.754 177.067 176.300 0.022 0.000 1.263 36 D CA 0.129 54.175 54.000 0.075 0.000 0.936 36 D CB 0.497 41.327 40.800 0.049 0.000 1.053 36 D HN -0.060 nan 8.370 nan 0.000 0.507 37 R N 1.731 122.223 120.500 -0.013 0.000 2.316 37 R HA 0.019 4.359 4.340 -0.001 0.000 0.202 37 R C 1.016 177.228 176.300 -0.146 0.000 1.029 37 R CA 0.458 56.453 56.100 -0.176 0.000 1.018 37 R CB 0.309 30.521 30.300 -0.147 0.000 0.888 37 R HN 0.185 nan 8.270 nan 0.000 0.471 38 S N 0.069 115.720 115.700 -0.081 0.000 2.556 38 S HA -0.003 4.467 4.470 -0.001 0.000 0.216 38 S C -0.016 174.528 174.600 -0.094 0.000 0.970 38 S CA -0.327 57.825 58.200 -0.081 0.000 0.912 38 S CB 0.072 63.240 63.200 -0.053 0.000 0.790 38 S HN 0.336 nan 8.310 nan 0.000 0.504 39 D N 1.766 122.115 120.400 -0.085 0.000 2.506 39 D HA -0.046 4.594 4.640 -0.001 0.000 0.234 39 D C 0.369 176.565 176.300 -0.174 0.000 1.143 39 D CA 0.390 54.338 54.000 -0.087 0.000 0.871 39 D CB 0.635 41.423 40.800 -0.019 0.000 1.190 39 D HN 0.125 nan 8.370 nan 0.000 0.459 40 Q N 2.209 121.820 119.800 -0.315 0.000 2.322 40 Q HA -0.020 4.319 4.340 -0.001 0.000 0.203 40 Q C 0.002 175.590 176.000 -0.686 0.000 0.923 40 Q CA 0.454 55.960 55.803 -0.495 0.000 0.949 40 Q CB 0.041 28.439 28.738 -0.566 0.000 1.039 40 Q HN 0.551 nan 8.270 nan 0.000 0.496 41 H N -0.744 118.276 119.070 -0.083 0.000 2.777 41 H HA 0.206 4.761 4.556 -0.000 0.000 0.244 41 H C 1.204 176.452 175.328 -0.133 0.000 1.185 41 H CA -0.080 55.898 56.048 -0.117 0.000 0.945 41 H CB 0.355 30.069 29.762 -0.081 0.000 1.994 41 H HN 0.152 nan 8.280 nan 0.000 0.638 42 I N -2.570 117.975 120.570 -0.042 0.000 4.018 42 I HA 0.247 4.416 4.170 -0.001 0.000 0.337 42 I C 0.026 176.147 176.117 0.007 0.000 1.327 42 I CA -0.134 61.189 61.300 0.039 0.000 1.100 42 I CB 0.390 38.425 38.000 0.058 0.000 1.025 42 I HN -0.018 nan 8.210 nan 0.000 0.396 43 Q N 1.659 121.369 119.800 -0.150 0.000 2.267 43 Q HA 0.494 4.834 4.340 -0.001 0.000 0.255 43 Q C -1.471 174.363 176.000 -0.276 0.000 0.923 43 Q CA -0.134 55.608 55.803 -0.101 0.000 0.925 43 Q CB 1.545 30.222 28.738 -0.103 0.000 1.195 43 Q HN 0.253 nan 8.270 nan 0.000 0.417 44 F N 0.681 120.620 119.950 -0.018 0.000 2.561 44 F HA 0.314 4.841 4.527 -0.001 0.000 0.321 44 F C 0.028 175.816 175.800 -0.021 0.000 1.065 44 F CA -0.808 57.177 58.000 -0.025 0.000 0.934 44 F CB 1.942 40.922 39.000 -0.034 0.000 1.215 44 F HN 0.370 nan 8.300 nan 0.000 0.471 45 Q N 2.659 122.561 119.800 0.170 0.000 2.316 45 Q HA 0.597 4.937 4.340 -0.001 0.000 0.264 45 Q C -1.448 174.633 176.000 0.134 0.000 0.987 45 Q CA -0.557 55.315 55.803 0.114 0.000 0.852 45 Q CB 1.440 30.215 28.738 0.061 0.000 1.287 45 Q HN 0.667 nan 8.270 nan 0.000 0.448 46 I N 3.402 124.028 120.570 0.093 0.000 2.315 46 I HA 0.275 4.445 4.170 -0.001 0.000 0.291 46 I C -0.282 175.880 176.117 0.076 0.000 1.006 46 I CA -0.360 60.983 61.300 0.071 0.000 1.265 46 I CB 1.392 39.410 38.000 0.031 0.000 1.387 46 I HN 0.607 nan 8.210 nan 0.000 0.475 47 S N 6.217 121.974 115.700 0.095 0.000 2.536 47 S HA 0.664 5.134 4.470 -0.001 0.000 0.287 47 S C -2.875 171.768 174.600 0.072 0.000 1.101 47 S CA -1.816 56.435 58.200 0.086 0.000 0.950 47 S CB 2.030 65.296 63.200 0.111 0.000 1.056 47 S HN 0.184 nan 8.310 nan 0.000 0.481 48 P HA 0.339 nan 4.420 nan 0.000 0.271 48 P C -0.833 176.485 177.300 0.030 0.000 1.216 48 P CA 0.051 63.174 63.100 0.038 0.000 0.776 48 P CB 0.355 32.072 31.700 0.029 0.000 0.881 49 E N 2.748 122.960 120.200 0.020 0.000 2.141 49 E HA 0.494 4.844 4.350 -0.001 0.000 0.259 49 E C 0.737 177.333 176.600 -0.007 0.000 0.883 49 E CA -0.306 56.093 56.400 -0.002 0.000 0.744 49 E CB -0.016 29.675 29.700 -0.015 0.000 1.150 49 E HN 0.635 nan 8.360 nan 0.000 0.420 50 G N 3.288 112.083 108.800 -0.008 0.000 2.594 50 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.297 50 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.297 50 G C 0.397 175.296 174.900 -0.001 0.000 1.273 50 G CA -0.271 44.824 45.100 -0.008 0.000 0.974 50 G HN 1.033 nan 8.290 nan 0.000 0.552 51 G N -1.932 106.867 108.800 -0.002 0.000 2.379 51 G HA2 0.700 4.659 3.960 -0.001 0.000 0.327 51 G HA3 0.700 4.659 3.960 -0.001 0.000 0.327 51 G C 1.028 175.929 174.900 0.002 0.000 1.145 51 G CA 1.306 46.407 45.100 0.002 0.000 0.905 51 G HN 2.423 nan 8.290 nan 0.000 0.466 52 G N 1.465 110.270 108.800 0.008 0.000 2.475 52 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.209 52 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.209 52 G C 0.293 175.203 174.900 0.018 0.000 1.127 52 G CA 0.302 45.408 45.100 0.010 0.000 0.681 52 G HN 0.760 nan 8.290 nan 0.000 0.517 53 E N 0.016 120.225 120.200 0.015 0.000 2.232 53 E HA 0.642 4.992 4.350 -0.001 0.000 0.264 53 E C -0.014 176.613 176.600 0.046 0.000 0.973 53 E CA -0.370 56.047 56.400 0.028 0.000 0.849 53 E CB 2.713 32.415 29.700 0.004 0.000 1.198 53 E HN 0.934 nan 8.360 nan 0.000 0.407 54 V N -1.461 118.504 119.914 0.084 0.000 3.102 54 V HA 0.601 4.721 4.120 -0.001 0.000 0.312 54 V C -0.840 175.349 176.094 0.158 0.000 1.135 54 V CA -1.073 61.285 62.300 0.097 0.000 1.022 54 V CB 1.307 33.178 31.823 0.080 0.000 1.056 54 V HN 0.490 nan 8.190 nan 0.000 0.436 55 L N 2.141 123.454 121.223 0.150 0.000 2.331 55 L HA 0.627 4.967 4.340 -0.001 0.000 0.275 55 L C -0.829 176.171 176.870 0.217 0.000 1.022 55 L CA -0.690 54.285 54.840 0.226 0.000 0.812 55 L CB 1.788 43.959 42.059 0.187 0.000 1.257 55 L HN 0.522 nan 8.230 nan 0.000 0.435 56 L N 3.192 124.551 121.223 0.226 0.000 2.324 56 L HA 0.466 4.805 4.340 -0.001 0.000 0.274 56 L C -0.279 176.796 176.870 0.341 0.000 1.012 56 L CA -0.283 54.632 54.840 0.124 0.000 0.859 56 L CB 1.277 43.165 42.059 -0.284 0.000 1.224 56 L HN 0.523 nan 8.230 nan 0.000 0.429 57 K N 2.239 122.827 120.400 0.313 0.000 2.274 57 K HA 0.345 4.665 4.320 -0.001 0.000 0.262 57 K C -0.061 176.512 176.600 -0.044 0.000 0.961 57 K CA -0.409 55.914 56.287 0.061 0.000 0.833 57 K CB 1.831 34.283 32.500 -0.079 0.000 1.102 57 K HN 0.451 nan 8.250 nan 0.000 0.436 58 S N 2.961 118.505 115.700 -0.260 0.000 2.515 58 S HA -0.004 4.466 4.470 -0.001 0.000 0.285 58 S C 0.800 175.225 174.600 -0.292 0.000 1.265 58 S CA -0.121 57.789 58.200 -0.482 0.000 1.079 58 S CB 0.574 63.548 63.200 -0.377 0.000 0.877 58 S HN 0.706 nan 8.310 nan 0.000 0.493 59 T N 4.803 119.200 114.554 -0.262 0.000 2.746 59 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 59 T C 1.581 176.206 174.700 -0.124 0.000 1.039 59 T CA 1.176 63.186 62.100 -0.151 0.000 1.142 59 T CB -0.191 68.606 68.868 -0.117 0.000 0.866 59 T HN 0.661 nan 8.240 nan 0.000 0.444 60 E N 0.850 120.977 120.200 -0.123 0.000 2.216 60 E HA -0.035 4.315 4.350 -0.001 0.000 0.192 60 E C 2.478 179.054 176.600 -0.041 0.000 0.988 60 E CA 1.425 57.788 56.400 -0.062 0.000 0.834 60 E CB -0.168 29.520 29.700 -0.021 0.000 0.772 60 E HN 0.734 nan 8.360 nan 0.000 0.479 61 T N -4.480 110.028 114.554 -0.077 0.000 2.959 61 T HA 0.318 4.667 4.350 -0.001 0.000 0.254 61 T C 1.504 176.137 174.700 -0.112 0.000 1.003 61 T CA 0.747 62.800 62.100 -0.079 0.000 0.950 61 T CB 0.777 69.588 68.868 -0.094 0.000 1.090 61 T HN 0.167 nan 8.240 nan 0.000 0.503 62 G N 1.520 110.223 108.800 -0.162 0.000 2.162 62 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.260 62 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.260 62 G C -0.144 174.556 174.900 -0.334 0.000 0.976 62 G CA 0.257 45.224 45.100 -0.221 0.000 0.655 62 G HN 0.711 nan 8.290 nan 0.000 0.533 63 Q N -0.637 119.009 119.800 -0.257 0.000 2.293 63 Q HA 0.567 4.907 4.340 -0.001 0.000 0.251 63 Q C -0.452 175.397 176.000 -0.252 0.000 0.930 63 Q CA -0.425 55.255 55.803 -0.205 0.000 0.893 63 Q CB 0.799 29.493 28.738 -0.072 0.000 1.215 63 Q HN 0.463 nan 8.270 nan 0.000 0.425 64 Y N 0.859 121.208 120.300 0.083 0.000 2.334 64 Y HA 0.236 4.785 4.550 -0.000 0.000 0.328 64 Y C -0.004 175.995 175.900 0.165 0.000 1.130 64 Y CA -0.951 57.228 58.100 0.131 0.000 1.163 64 Y CB 0.744 39.277 38.460 0.123 0.000 1.207 64 Y HN 0.484 nan 8.280 nan 0.000 0.471 65 L N 4.518 125.964 121.223 0.371 0.000 2.453 65 L HA 0.268 4.608 4.340 -0.001 0.000 0.272 65 L C -0.185 176.937 176.870 0.419 0.000 1.182 65 L CA 0.183 55.216 54.840 0.321 0.000 0.858 65 L CB 0.232 42.392 42.059 0.168 0.000 1.120 65 L HN 0.713 nan 8.230 nan 0.000 0.474 66 R N 5.446 126.131 120.500 0.309 0.000 2.575 66 R HA 0.576 4.916 4.340 -0.001 0.000 0.293 66 R C -1.503 174.902 176.300 0.175 0.000 0.983 66 R CA -0.596 55.642 56.100 0.231 0.000 0.887 66 R CB 1.014 31.412 30.300 0.163 0.000 1.184 66 R HN 0.716 nan 8.270 nan 0.000 0.445 67 I N 4.481 125.111 120.570 0.101 0.000 2.330 67 I HA 0.249 4.418 4.170 -0.001 0.000 0.289 67 I C -0.136 175.922 176.117 -0.098 0.000 1.001 67 I CA -0.932 60.385 61.300 0.029 0.000 1.193 67 I CB 1.379 39.390 38.000 0.019 0.000 1.345 67 I HN 0.548 nan 8.210 nan 0.000 0.461 68 N N 7.866 126.491 118.700 -0.124 0.000 2.483 68 N HA 0.195 4.935 4.740 -0.001 0.000 0.269 68 N C -1.747 173.602 175.510 -0.268 0.000 1.209 68 N CA -1.385 51.501 53.050 -0.274 0.000 0.969 68 N CB 0.916 39.310 38.487 -0.155 0.000 1.173 68 N HN 0.253 nan 8.380 nan 0.000 0.475 69 P HA -0.150 nan 4.420 nan 0.000 0.217 69 P C 0.520 177.758 177.300 -0.102 0.000 1.148 69 P CA 1.334 64.317 63.100 -0.195 0.000 0.828 69 P CB 0.106 31.709 31.700 -0.163 0.000 0.783 70 D N -2.018 118.328 120.400 -0.090 0.000 2.363 70 D HA 0.050 4.690 4.640 -0.001 0.000 0.226 70 D C 1.439 177.720 176.300 -0.031 0.000 1.020 70 D CA 0.776 54.747 54.000 -0.048 0.000 0.892 70 D CB -0.933 39.844 40.800 -0.038 0.000 0.900 70 D HN 0.250 nan 8.370 nan 0.000 0.531 71 G N -0.089 108.689 108.800 -0.036 0.000 2.194 71 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.236 71 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.236 71 G C 0.525 175.430 174.900 0.007 0.000 0.987 71 G CA 0.402 45.497 45.100 -0.007 0.000 0.635 71 G HN 0.787 nan 8.290 nan 0.000 0.520 72 T N -1.258 113.293 114.554 -0.005 0.000 2.868 72 T HA 0.625 4.975 4.350 -0.001 0.000 0.292 72 T C -0.008 174.707 174.700 0.025 0.000 1.028 72 T CA -0.065 62.042 62.100 0.011 0.000 1.059 72 T CB 2.603 71.473 68.868 0.004 0.000 0.991 72 T HN 0.897 nan 8.240 nan 0.000 0.531 73 V N 3.529 123.472 119.914 0.049 0.000 2.531 73 V HA 0.601 4.720 4.120 -0.001 0.000 0.301 73 V C -0.771 175.369 176.094 0.077 0.000 1.034 73 V CA -0.737 61.609 62.300 0.078 0.000 0.865 73 V CB 1.538 33.425 31.823 0.106 0.000 0.995 73 V HN 1.220 nan 8.190 nan 0.000 0.424 74 D N 2.952 123.405 120.400 0.088 0.000 2.752 74 D HA 0.685 5.324 4.640 -0.001 0.000 0.313 74 D C -0.044 176.320 176.300 0.107 0.000 1.225 74 D CA -0.365 53.683 54.000 0.080 0.000 0.976 74 D CB 1.773 42.605 40.800 0.054 0.000 1.443 74 D HN 0.643 nan 8.370 nan 0.000 0.515 75 G N -1.540 107.312 108.800 0.087 0.000 2.667 75 G HA2 0.574 4.533 3.960 -0.001 0.000 0.310 75 G HA3 0.574 4.533 3.960 -0.001 0.000 0.310 75 G C -0.078 174.879 174.900 0.095 0.000 1.259 75 G CA -0.859 44.302 45.100 0.102 0.000 1.019 75 G HN 0.379 nan 8.290 nan 0.000 0.496 76 R N -0.842 119.746 120.500 0.146 0.000 2.549 76 R HA 0.127 4.467 4.340 -0.001 0.000 0.361 76 R C -0.627 175.796 176.300 0.204 0.000 0.969 76 R CA -0.402 55.809 56.100 0.184 0.000 1.158 76 R CB 0.920 31.267 30.300 0.079 0.000 1.456 76 R HN 0.468 nan 8.270 nan 0.000 0.540 77 D N 1.610 122.102 120.400 0.154 0.000 2.383 77 D HA -0.005 4.634 4.640 -0.001 0.000 0.245 77 D C 1.075 177.409 176.300 0.056 0.000 1.263 77 D CA 0.027 54.082 54.000 0.091 0.000 0.936 77 D CB 0.906 41.743 40.800 0.061 0.000 1.053 77 D HN -0.142 nan 8.370 nan 0.000 0.507 78 R N 2.002 122.525 120.500 0.039 0.000 2.237 78 R HA -0.092 4.248 4.340 -0.001 0.000 0.219 78 R C 1.724 177.965 176.300 -0.099 0.000 1.080 78 R CA 1.438 57.492 56.100 -0.077 0.000 0.995 78 R CB -0.248 30.042 30.300 -0.017 0.000 0.875 78 R HN 0.362 nan 8.270 nan 0.000 0.462 79 S N -1.093 114.578 115.700 -0.048 0.000 2.558 79 S HA -0.003 4.467 4.470 -0.001 0.000 0.217 79 S C 0.495 175.056 174.600 -0.065 0.000 0.975 79 S CA -0.255 57.913 58.200 -0.054 0.000 0.912 79 S CB -0.231 62.951 63.200 -0.029 0.000 0.776 79 S HN 0.280 nan 8.310 nan 0.000 0.526 80 D N 1.674 122.040 120.400 -0.056 0.000 2.455 80 D HA 0.008 4.648 4.640 -0.001 0.000 0.241 80 D C 0.234 176.463 176.300 -0.119 0.000 1.138 80 D CA 0.243 54.215 54.000 -0.046 0.000 0.877 80 D CB 0.709 41.518 40.800 0.014 0.000 1.187 80 D HN 0.295 nan 8.370 nan 0.000 0.451 81 Q N 2.313 121.989 119.800 -0.207 0.000 2.222 81 Q HA 0.018 4.358 4.340 -0.001 0.000 0.206 81 Q C 0.001 175.660 176.000 -0.568 0.000 0.877 81 Q CA 0.193 55.779 55.803 -0.362 0.000 0.958 81 Q CB 0.402 28.893 28.738 -0.411 0.000 1.075 81 Q HN 0.530 nan 8.270 nan 0.000 0.483 82 H N -0.244 118.764 119.070 -0.103 0.000 2.767 82 H HA 0.207 4.762 4.556 -0.001 0.000 0.260 82 H C 1.351 176.578 175.328 -0.168 0.000 1.172 82 H CA 0.022 55.985 56.048 -0.141 0.000 1.048 82 H CB 0.688 30.396 29.762 -0.090 0.000 1.697 82 H HN 0.245 nan 8.280 nan 0.000 0.606 83 I N -1.783 118.749 120.570 -0.064 0.000 3.956 83 I HA 0.241 4.411 4.170 -0.001 0.000 0.333 83 I C -0.359 175.740 176.117 -0.030 0.000 1.302 83 I CA -0.236 61.075 61.300 0.018 0.000 1.122 83 I CB 0.364 38.385 38.000 0.034 0.000 1.013 83 I HN -0.209 nan 8.210 nan 0.000 0.405 84 Q N 1.549 121.217 119.800 -0.219 0.000 2.256 84 Q HA 0.595 4.934 4.340 -0.001 0.000 0.254 84 Q C -1.335 174.453 176.000 -0.354 0.000 0.916 84 Q CA 0.189 55.898 55.803 -0.157 0.000 0.932 84 Q CB 1.527 30.179 28.738 -0.142 0.000 1.207 84 Q HN 0.258 nan 8.270 nan 0.000 0.426 85 F N 0.428 120.359 119.950 -0.031 0.000 2.561 85 F HA 0.440 4.967 4.527 -0.000 0.000 0.321 85 F C 0.118 175.901 175.800 -0.028 0.000 1.065 85 F CA -0.889 57.090 58.000 -0.035 0.000 0.934 85 F CB 1.895 40.869 39.000 -0.043 0.000 1.215 85 F HN 0.284 nan 8.300 nan 0.000 0.471 86 Q N 2.339 122.232 119.800 0.155 0.000 2.316 86 Q HA 0.567 4.907 4.340 -0.001 0.000 0.264 86 Q C -1.088 174.988 176.000 0.126 0.000 0.987 86 Q CA -0.652 55.215 55.803 0.106 0.000 0.852 86 Q CB 2.732 31.505 28.738 0.057 0.000 1.287 86 Q HN 0.506 nan 8.270 nan 0.000 0.448 87 I N 2.340 122.963 120.570 0.088 0.000 2.315 87 I HA 0.203 4.373 4.170 -0.001 0.000 0.291 87 I C -0.013 176.148 176.117 0.073 0.000 1.006 87 I CA -0.288 61.053 61.300 0.069 0.000 1.265 87 I CB 1.035 39.052 38.000 0.030 0.000 1.387 87 I HN 0.517 nan 8.210 nan 0.000 0.475 88 S N 6.668 122.425 115.700 0.094 0.000 2.473 88 S HA 0.636 5.106 4.470 -0.001 0.000 0.307 88 S C -2.717 171.921 174.600 0.064 0.000 1.094 88 S CA -1.752 56.498 58.200 0.083 0.000 1.070 88 S CB 1.876 65.142 63.200 0.110 0.000 1.019 88 S HN 0.198 nan 8.310 nan 0.000 0.480 89 P HA 0.291 nan 4.420 nan 0.000 0.269 89 P C 0.195 177.509 177.300 0.023 0.000 1.215 89 P CA -0.059 63.060 63.100 0.032 0.000 0.780 89 P CB 0.467 32.182 31.700 0.025 0.000 0.898 90 E N 0.532 120.740 120.200 0.012 0.000 2.536 90 E HA 0.236 4.586 4.350 -0.001 0.000 0.220 90 E C 0.440 177.035 176.600 -0.008 0.000 0.876 90 E CA 0.352 56.750 56.400 -0.004 0.000 1.190 90 E CB 0.540 30.231 29.700 -0.015 0.000 1.191 90 E HN 0.698 nan 8.360 nan 0.000 0.557 91 G N -0.003 108.796 108.800 -0.002 0.000 3.055 91 G HA2 0.174 4.133 3.960 -0.001 0.000 0.686 91 G HA3 0.174 4.133 3.960 -0.001 0.000 0.686 91 G C 0.553 175.448 174.900 -0.009 0.000 1.087 91 G CA -0.075 45.022 45.100 -0.005 0.000 0.779 91 G HN 0.624 nan 8.290 nan 0.000 0.599 92 G N -0.035 108.762 108.800 -0.006 0.000 2.131 92 G HA2 0.437 4.397 3.960 -0.001 0.000 0.223 92 G HA3 0.437 4.397 3.960 -0.001 0.000 0.223 92 G C 1.904 176.801 174.900 -0.004 0.000 0.990 92 G CA 0.946 46.041 45.100 -0.008 0.000 0.671 92 G HN 3.137 nan 8.290 nan 0.000 0.521 93 G N -1.168 107.634 108.800 0.004 0.000 2.162 93 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.260 93 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.260 93 G C 0.082 174.991 174.900 0.017 0.000 0.976 93 G CA 1.045 46.152 45.100 0.011 0.000 0.655 93 G HN 1.008 nan 8.290 nan 0.000 0.533 94 E N -0.279 119.928 120.200 0.011 0.000 2.242 94 E HA 0.584 4.933 4.350 -0.001 0.000 0.275 94 E C 0.389 177.011 176.600 0.037 0.000 1.002 94 E CA -0.258 56.154 56.400 0.019 0.000 0.841 94 E CB 2.341 32.035 29.700 -0.009 0.000 1.109 94 E HN 0.749 nan 8.360 nan 0.000 0.394 95 V N -0.027 119.931 119.914 0.074 0.000 3.040 95 V HA 0.598 4.717 4.120 -0.001 0.000 0.312 95 V C -0.712 175.466 176.094 0.140 0.000 1.115 95 V CA -1.082 61.269 62.300 0.085 0.000 0.998 95 V CB 1.373 33.238 31.823 0.069 0.000 1.042 95 V HN 0.503 nan 8.190 nan 0.000 0.433 96 L N 2.457 123.758 121.223 0.129 0.000 2.334 96 L HA 0.619 4.958 4.340 -0.001 0.000 0.275 96 L C -0.732 176.259 176.870 0.202 0.000 1.036 96 L CA -0.681 54.278 54.840 0.197 0.000 0.807 96 L CB 1.717 43.856 42.059 0.134 0.000 1.231 96 L HN 0.519 nan 8.230 nan 0.000 0.438 97 L N 3.115 124.463 121.223 0.208 0.000 2.301 97 L HA 0.451 4.791 4.340 -0.001 0.000 0.278 97 L C -0.265 176.807 176.870 0.336 0.000 1.022 97 L CA -0.283 54.625 54.840 0.112 0.000 0.854 97 L CB 1.180 43.059 42.059 -0.300 0.000 1.226 97 L HN 0.523 nan 8.230 nan 0.000 0.429 98 K N 2.156 122.743 120.400 0.311 0.000 2.235 98 K HA 0.322 4.641 4.320 -0.001 0.000 0.266 98 K C 0.029 176.614 176.600 -0.025 0.000 0.980 98 K CA -0.382 55.945 56.287 0.066 0.000 0.849 98 K CB 1.693 34.148 32.500 -0.075 0.000 1.098 98 K HN 0.433 nan 8.250 nan 0.000 0.445 99 S N 2.685 118.252 115.700 -0.221 0.000 2.515 99 S HA -0.037 4.432 4.470 -0.001 0.000 0.285 99 S C 1.319 175.745 174.600 -0.291 0.000 1.265 99 S CA 0.141 58.071 58.200 -0.451 0.000 1.079 99 S CB 0.500 63.501 63.200 -0.332 0.000 0.877 99 S HN 0.768 nan 8.310 nan 0.000 0.493 100 T N 2.291 116.678 114.554 -0.279 0.000 2.904 100 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 100 T C 1.468 176.081 174.700 -0.145 0.000 1.059 100 T CA 1.215 63.212 62.100 -0.171 0.000 1.137 100 T CB -0.399 68.388 68.868 -0.135 0.000 0.879 100 T HN 0.670 nan 8.240 nan 0.000 0.467 101 E N 1.789 121.898 120.200 -0.152 0.000 2.107 101 E HA -0.076 4.273 4.350 -0.001 0.000 0.191 101 E C 2.135 178.712 176.600 -0.038 0.000 0.982 101 E CA 1.737 58.079 56.400 -0.098 0.000 0.809 101 E CB -0.231 29.394 29.700 -0.124 0.000 0.756 101 E HN 0.794 nan 8.360 nan 0.000 0.459 102 T N -3.748 110.777 114.554 -0.049 0.000 3.003 102 T HA 0.472 4.822 4.350 -0.001 0.000 0.261 102 T C 0.882 175.523 174.700 -0.097 0.000 1.003 102 T CA 0.176 62.248 62.100 -0.047 0.000 0.917 102 T CB 0.363 69.208 68.868 -0.039 0.000 1.084 102 T HN 0.340 nan 8.240 nan 0.000 0.522 108 Y N 0.748 121.103 120.300 0.091 0.000 2.308 108 Y HA 0.410 4.960 4.550 -0.000 0.000 0.329 108 Y C 0.205 176.206 175.900 0.168 0.000 1.111 108 Y CA -0.856 57.325 58.100 0.135 0.000 1.179 108 Y CB 0.757 39.292 38.460 0.126 0.000 1.201 108 Y HN 0.499 nan 8.280 nan 0.000 0.483 109 L N 4.607 126.041 121.223 0.351 0.000 2.455 109 L HA 0.207 4.546 4.340 -0.001 0.000 0.272 109 L C -0.081 177.037 176.870 0.414 0.000 1.174 109 L CA 0.306 55.323 54.840 0.296 0.000 0.869 109 L CB 0.138 42.256 42.059 0.100 0.000 1.130 109 L HN 0.718 nan 8.230 nan 0.000 0.474 110 R N 5.490 126.177 120.500 0.312 0.000 2.561 110 R HA 0.601 4.941 4.340 -0.001 0.000 0.297 110 R C -1.489 174.927 176.300 0.193 0.000 0.969 110 R CA -0.624 55.625 56.100 0.248 0.000 0.879 110 R CB 1.035 31.438 30.300 0.172 0.000 1.178 110 R HN 0.710 nan 8.270 nan 0.000 0.445 111 I N 4.435 125.080 120.570 0.125 0.000 2.328 111 I HA 0.259 4.429 4.170 -0.001 0.000 0.287 111 I C -0.178 175.912 176.117 -0.045 0.000 1.012 111 I CA -1.004 60.331 61.300 0.058 0.000 1.195 111 I CB 1.399 39.426 38.000 0.046 0.000 1.350 111 I HN 0.545 nan 8.210 nan 0.000 0.464 112 N N 7.704 126.348 118.700 -0.093 0.000 2.467 112 N HA 0.168 4.908 4.740 -0.001 0.000 0.262 112 N C -1.736 173.638 175.510 -0.226 0.000 1.234 112 N CA -1.315 51.584 53.050 -0.251 0.000 0.952 112 N CB 0.786 39.178 38.487 -0.159 0.000 1.158 112 N HN 0.267 nan 8.380 nan 0.000 0.463 113 P HA -0.140 nan 4.420 nan 0.000 0.219 113 P C 0.497 177.750 177.300 -0.078 0.000 1.146 113 P CA 1.261 64.270 63.100 -0.151 0.000 0.808 113 P CB 0.101 31.720 31.700 -0.134 0.000 0.779 114 D N -1.951 118.404 120.400 -0.076 0.000 2.363 114 D HA 0.042 4.681 4.640 -0.001 0.000 0.226 114 D C 1.453 177.742 176.300 -0.018 0.000 1.020 114 D CA 0.802 54.779 54.000 -0.037 0.000 0.892 114 D CB -0.975 39.805 40.800 -0.033 0.000 0.900 114 D HN 0.238 nan 8.370 nan 0.000 0.531 115 G N -0.102 108.687 108.800 -0.019 0.000 2.195 115 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.246 115 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.246 115 G C 0.533 175.445 174.900 0.020 0.000 0.984 115 G CA 0.443 45.548 45.100 0.009 0.000 0.633 115 G HN 0.798 nan 8.290 nan 0.000 0.525 116 T N -1.257 113.300 114.554 0.006 0.000 2.898 116 T HA 0.617 4.967 4.350 -0.001 0.000 0.301 116 T C 0.028 174.748 174.700 0.033 0.000 1.049 116 T CA -0.027 62.084 62.100 0.019 0.000 1.095 116 T CB 2.572 71.445 68.868 0.008 0.000 0.976 116 T HN 0.905 nan 8.240 nan 0.000 0.539 117 V N 3.376 123.323 119.914 0.055 0.000 2.588 117 V HA 0.635 4.755 4.120 -0.001 0.000 0.304 117 V C -0.798 175.344 176.094 0.079 0.000 1.042 117 V CA -0.749 61.601 62.300 0.084 0.000 0.877 117 V CB 1.562 33.451 31.823 0.110 0.000 0.996 117 V HN 1.236 nan 8.190 nan 0.000 0.425 118 D N 2.636 123.090 120.400 0.090 0.000 2.759 118 D HA 0.715 5.355 4.640 -0.001 0.000 0.321 118 D C -0.021 176.344 176.300 0.109 0.000 1.267 118 D CA -0.274 53.775 54.000 0.082 0.000 0.933 118 D CB 1.451 42.284 40.800 0.055 0.000 1.431 118 D HN 0.681 nan 8.370 nan 0.000 0.504 124 D N 2.186 122.698 120.400 0.188 0.000 2.383 124 D HA 0.071 4.711 4.640 -0.001 0.000 0.245 124 D C 0.967 177.304 176.300 0.061 0.000 1.263 124 D CA 0.130 54.196 54.000 0.111 0.000 0.936 124 D CB 0.652 41.497 40.800 0.074 0.000 1.053 124 D HN 0.059 nan 8.370 nan 0.000 0.507 125 R N 1.631 122.148 120.500 0.027 0.000 2.285 125 R HA -0.089 4.251 4.340 -0.001 0.000 0.213 125 R C 1.457 177.663 176.300 -0.156 0.000 1.068 125 R CA 1.038 57.033 56.100 -0.175 0.000 1.004 125 R CB 0.223 30.461 30.300 -0.104 0.000 0.873 125 R HN 0.348 nan 8.270 nan 0.000 0.467 126 S N -0.934 114.724 115.700 -0.070 0.000 2.556 126 S HA 0.004 4.474 4.470 -0.001 0.000 0.216 126 S C 0.353 174.918 174.600 -0.058 0.000 0.970 126 S CA -0.544 57.618 58.200 -0.063 0.000 0.912 126 S CB 0.132 63.312 63.200 -0.034 0.000 0.790 126 S HN 0.183 nan 8.310 nan 0.000 0.504 127 D N 1.639 122.013 120.400 -0.043 0.000 2.488 127 D HA 0.001 4.641 4.640 -0.001 0.000 0.238 127 D C 0.310 176.563 176.300 -0.077 0.000 1.138 127 D CA 0.251 54.241 54.000 -0.017 0.000 0.873 127 D CB 0.781 41.605 40.800 0.038 0.000 1.183 127 D HN 0.200 nan 8.370 nan 0.000 0.458 128 Q N 1.917 121.640 119.800 -0.128 0.000 2.320 128 Q HA -0.004 4.336 4.340 -0.001 0.000 0.201 128 Q C 0.170 175.888 176.000 -0.470 0.000 0.910 128 Q CA 0.446 56.073 55.803 -0.292 0.000 0.946 128 Q CB 0.235 28.765 28.738 -0.348 0.000 1.062 128 Q HN 0.544 nan 8.270 nan 0.000 0.503 129 H N -0.406 118.606 119.070 -0.096 0.000 2.581 129 H HA 0.214 4.769 4.556 -0.001 0.000 0.275 129 H C 1.316 176.550 175.328 -0.157 0.000 1.126 129 H CA 0.031 55.998 56.048 -0.134 0.000 1.097 129 H CB 0.718 30.431 29.762 -0.083 0.000 1.626 129 H HN 0.241 nan 8.280 nan 0.000 0.565 130 I N -1.878 118.660 120.570 -0.053 0.000 4.018 130 I HA 0.239 4.408 4.170 -0.001 0.000 0.337 130 I C -0.429 175.686 176.117 -0.004 0.000 1.327 130 I CA -0.290 61.037 61.300 0.046 0.000 1.100 130 I CB 0.415 38.466 38.000 0.085 0.000 1.025 130 I HN -0.208 nan 8.210 nan 0.000 0.396 131 Q N 1.654 121.330 119.800 -0.205 0.000 2.279 131 Q HA 0.567 4.907 4.340 -0.001 0.000 0.256 131 Q C -1.354 174.451 176.000 -0.325 0.000 0.937 131 Q CA 0.270 55.988 55.803 -0.143 0.000 0.933 131 Q CB 1.352 30.002 28.738 -0.146 0.000 1.189 131 Q HN 0.284 nan 8.270 nan 0.000 0.417 132 F N 0.420 120.343 119.950 -0.046 0.000 2.561 132 F HA 0.397 4.923 4.527 -0.000 0.000 0.321 132 F C 0.126 175.900 175.800 -0.043 0.000 1.065 132 F CA -0.941 57.029 58.000 -0.050 0.000 0.934 132 F CB 1.843 40.808 39.000 -0.058 0.000 1.215 132 F HN 0.315 nan 8.300 nan 0.000 0.471 133 Q N 2.918 122.800 119.800 0.137 0.000 2.307 133 Q HA 0.556 4.896 4.340 -0.001 0.000 0.262 133 Q C -1.341 174.729 176.000 0.116 0.000 0.961 133 Q CA -0.531 55.326 55.803 0.089 0.000 0.882 133 Q CB 1.356 30.118 28.738 0.039 0.000 1.264 133 Q HN 0.650 nan 8.270 nan 0.000 0.446 134 I N 3.380 124.000 120.570 0.082 0.000 2.315 134 I HA 0.253 4.423 4.170 -0.001 0.000 0.291 134 I C -0.275 175.885 176.117 0.071 0.000 1.006 134 I CA -0.399 60.940 61.300 0.066 0.000 1.265 134 I CB 1.422 39.438 38.000 0.026 0.000 1.387 134 I HN 0.580 nan 8.210 nan 0.000 0.475 135 S N 6.213 121.969 115.700 0.093 0.000 2.532 135 S HA 0.603 5.073 4.470 -0.001 0.000 0.299 135 S C -2.825 171.818 174.600 0.072 0.000 1.105 135 S CA -1.848 56.402 58.200 0.083 0.000 1.018 135 S CB 1.888 65.151 63.200 0.105 0.000 1.021 135 S HN 0.204 nan 8.310 nan 0.000 0.483 136 P HA 0.162 nan 4.420 nan 0.000 0.263 136 P C 0.203 177.523 177.300 0.034 0.000 1.195 136 P CA 0.097 63.221 63.100 0.040 0.000 0.762 136 P CB 0.389 32.107 31.700 0.030 0.000 0.799 137 E N 0.000 120.216 120.200 0.026 0.000 2.725 137 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 137 E CA 0.000 56.403 56.400 0.005 0.000 0.976 137 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440