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 2q8o_1_B DATA FIRST_RESID 49 DATA SEQUENCE IEScMVKFEL SSSKWHMTSP KPHcVNTTSD GKLKILQSGT YLIYGQVIPV DATA SEQUENCE DKKYIKDNAP FVVQIYKKND VLQTLMNDFQ ILPIGGVYEL HAGDNIYLKF DATA SEQUENCE NSKDHIQKNN TYWGIILMPD LPFIS 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 49 I HA 0.000 nan 4.170 nan 0.000 0.288 49 I C 0.000 176.108 176.117 -0.016 0.000 1.063 49 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 49 I CB 0.000 37.985 38.000 -0.024 0.000 1.214 50 E N 2.840 122.990 120.200 -0.082 0.000 2.417 50 E HA 0.319 4.669 4.350 -0.000 0.000 0.261 50 E C 0.631 177.326 176.600 0.158 0.000 1.000 50 E CA 0.713 57.095 56.400 -0.029 0.000 0.919 50 E CB 0.855 30.446 29.700 -0.181 0.000 0.955 50 E HN 0.765 nan 8.360 nan 0.000 0.455 51 S N 3.544 119.314 115.700 0.116 0.000 2.552 51 S HA -0.046 4.424 4.470 -0.000 0.000 0.289 51 S C -0.451 174.250 174.600 0.167 0.000 1.304 51 S CA -0.373 57.898 58.200 0.120 0.000 1.063 51 S CB 0.264 63.510 63.200 0.076 0.000 0.848 51 S HN 0.555 nan 8.310 nan 0.000 0.499 52 c N 7.793 126.469 118.600 0.127 0.000 2.620 52 c HA 0.709 5.279 4.570 -0.000 0.000 0.356 52 c C -0.708 173.443 174.090 0.101 0.000 1.082 52 c CA -0.644 55.733 56.329 0.080 0.000 1.293 52 c CB 0.045 42.502 42.510 -0.089 0.000 1.836 52 c HN 1.029 nan 8.230 nan 0.000 0.453 53 M N 6.854 126.531 119.600 0.128 0.000 2.433 53 M HA 0.779 5.259 4.480 -0.000 0.000 0.290 53 M C -1.447 174.992 176.300 0.231 0.000 1.173 53 M CA -0.376 55.041 55.300 0.195 0.000 0.905 53 M CB 1.996 34.696 32.600 0.167 0.000 1.692 53 M HN 0.625 nan 8.290 nan 0.000 0.462 54 V N 0.981 121.097 119.914 0.336 0.000 2.925 54 V HA 0.770 4.890 4.120 -0.000 0.000 0.311 54 V C -1.511 174.965 176.094 0.637 0.000 1.104 54 V CA -0.734 61.824 62.300 0.430 0.000 0.954 54 V CB 2.040 34.023 31.823 0.268 0.000 1.022 54 V HN 0.983 nan 8.190 nan 0.000 0.427 55 K N 2.984 123.776 120.400 0.653 0.000 2.578 55 K HA 0.523 4.843 4.320 -0.000 0.000 0.250 55 K C -2.119 174.591 176.600 0.183 0.000 0.955 55 K CA -0.564 55.987 56.287 0.441 0.000 0.825 55 K CB 1.949 34.640 32.500 0.318 0.000 1.151 55 K HN 0.769 nan 8.250 nan 0.000 0.432 56 F N 3.879 123.471 119.950 -0.596 0.000 2.411 56 F HA 0.290 4.817 4.527 -0.000 0.000 0.355 56 F C -0.163 175.154 175.800 -0.805 0.000 1.117 56 F CA -0.361 56.884 58.000 -1.259 0.000 1.139 56 F CB 0.940 38.502 39.000 -2.396 0.000 1.120 56 F HN 0.408 nan 8.300 nan 0.000 0.493 57 E N 7.170 126.751 120.200 -1.031 0.000 2.081 57 E HA 0.066 4.415 4.350 -0.000 0.000 0.281 57 E C 0.750 176.734 176.600 -1.027 0.000 0.986 57 E CA -0.301 55.652 56.400 -0.745 0.000 0.796 57 E CB 1.702 31.141 29.700 -0.435 0.000 1.085 57 E HN 0.781 nan 8.360 nan 0.000 0.398 58 L N 4.138 124.917 121.223 -0.741 0.000 2.187 58 L HA -0.227 4.112 4.340 -0.000 0.000 0.213 58 L C 2.101 178.791 176.870 -0.299 0.000 1.100 58 L CA 2.010 56.565 54.840 -0.474 0.000 0.765 58 L CB -0.556 41.433 42.059 -0.117 0.000 0.904 58 L HN 0.495 nan 8.230 nan 0.000 0.437 59 S N -1.606 113.942 115.700 -0.253 0.000 2.383 59 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 59 S C 1.804 176.306 174.600 -0.163 0.000 1.030 59 S CA 1.377 59.482 58.200 -0.158 0.000 1.002 59 S CB -0.807 62.318 63.200 -0.124 0.000 0.829 59 S HN 0.659 nan 8.310 nan 0.000 0.467 60 S N -0.788 114.770 115.700 -0.237 0.000 2.559 60 S HA 0.363 4.833 4.470 -0.000 0.000 0.226 60 S C 0.649 175.114 174.600 -0.225 0.000 1.030 60 S CA 0.274 58.364 58.200 -0.182 0.000 0.956 60 S CB -0.073 63.045 63.200 -0.137 0.000 0.900 60 S HN 0.487 nan 8.310 nan 0.000 0.510 61 S N 1.482 116.921 115.700 -0.435 0.000 3.641 61 S HA -0.099 4.371 4.470 -0.000 0.000 0.346 61 S C -0.372 174.030 174.600 -0.329 0.000 1.074 61 S CA 0.694 58.614 58.200 -0.468 0.000 1.026 61 S CB -1.184 62.026 63.200 0.016 0.000 0.908 61 S HN 0.562 nan 8.310 nan 0.000 0.479 62 K N -0.046 120.056 120.400 -0.497 0.000 2.207 62 K HA 0.457 4.777 4.320 -0.000 0.000 0.255 62 K C -0.381 176.093 176.600 -0.210 0.000 0.941 62 K CA -0.385 55.785 56.287 -0.195 0.000 0.825 62 K CB 1.026 33.444 32.500 -0.137 0.000 1.119 62 K HN 0.252 nan 8.250 nan 0.000 0.430 63 W N 2.399 123.742 121.300 0.071 0.000 2.390 63 W HA 0.251 4.911 4.660 0.000 0.000 0.312 63 W C 0.700 177.218 176.519 -0.003 0.000 1.123 63 W CA -0.310 57.125 57.345 0.151 0.000 1.202 63 W CB 0.740 30.310 29.460 0.184 0.000 1.251 63 W HN 0.306 nan 8.180 nan 0.000 0.511 64 H N 4.395 123.624 119.070 0.265 0.000 2.467 64 H HA 0.543 5.099 4.556 -0.000 0.000 0.326 64 H C -0.113 175.344 175.328 0.216 0.000 1.094 64 H CA -0.372 55.777 56.048 0.170 0.000 1.253 64 H CB 1.303 31.111 29.762 0.077 0.000 1.439 64 H HN 0.229 nan 8.280 nan 0.000 0.479 65 M N 0.666 120.396 119.600 0.217 0.000 2.550 65 M HA 0.160 4.640 4.480 -0.000 0.000 0.292 65 M C 1.149 177.525 176.300 0.125 0.000 1.221 65 M CA -0.849 54.554 55.300 0.172 0.000 0.873 65 M CB 2.345 35.016 32.600 0.118 0.000 1.727 65 M HN 0.515 nan 8.290 nan 0.000 0.459 66 T N -2.398 112.224 114.554 0.115 0.000 2.915 66 T HA 0.016 4.366 4.350 -0.000 0.000 0.269 66 T C 0.736 175.482 174.700 0.077 0.000 1.071 66 T CA 1.051 63.207 62.100 0.094 0.000 1.132 66 T CB -0.310 68.616 68.868 0.097 0.000 0.878 66 T HN 0.782 nan 8.240 nan 0.000 0.479 67 S N -0.007 115.737 115.700 0.073 0.000 2.638 67 S HA 0.569 5.039 4.470 -0.000 0.000 0.274 67 S C -2.730 171.899 174.600 0.048 0.000 1.157 67 S CA -1.435 56.801 58.200 0.060 0.000 0.826 67 S CB 1.657 64.900 63.200 0.072 0.000 1.139 67 S HN -0.128 nan 8.310 nan 0.000 0.474 68 P HA 0.024 nan 4.420 nan 0.000 0.216 68 P C -0.192 177.122 177.300 0.022 0.000 1.150 68 P CA 1.256 64.372 63.100 0.027 0.000 0.837 68 P CB 0.078 31.791 31.700 0.023 0.000 0.786 69 K N -0.861 119.556 120.400 0.028 0.000 2.752 69 K HA 0.291 4.611 4.320 -0.000 0.000 0.199 69 K C -2.765 173.855 176.600 0.034 0.000 1.069 69 K CA -1.595 54.703 56.287 0.018 0.000 1.033 69 K CB 1.473 33.984 32.500 0.019 0.000 1.229 69 K HN -0.027 nan 8.250 nan 0.000 0.572 70 P HA -0.066 nan 4.420 nan 0.000 0.262 70 P C 0.471 177.776 177.300 0.008 0.000 1.182 70 P CA 0.309 63.421 63.100 0.020 0.000 0.761 70 P CB 0.374 32.056 31.700 -0.030 0.000 0.795 71 H N 1.257 120.344 119.070 0.028 0.000 2.457 71 H HA -0.128 4.427 4.556 -0.000 0.000 0.294 71 H C 1.464 176.819 175.328 0.045 0.000 1.064 71 H CA 1.520 57.586 56.048 0.030 0.000 1.330 71 H CB -0.827 28.954 29.762 0.032 0.000 1.395 71 H HN 0.483 nan 8.280 nan 0.000 0.541 72 c N -0.391 117.864 118.600 -0.576 0.000 2.673 72 c HA 0.548 5.118 4.570 -0.000 0.000 0.264 72 c C 0.693 174.724 174.090 -0.098 0.000 1.304 72 c CA -0.111 56.027 56.329 -0.317 0.000 1.727 72 c CB -0.579 41.741 42.510 -0.316 0.000 1.932 72 c HN 0.412 nan 8.230 nan 0.000 0.563 73 V N 1.809 121.648 119.914 -0.124 0.000 2.924 73 V HA 0.437 4.557 4.120 -0.000 0.000 0.300 73 V C -1.768 174.227 176.094 -0.165 0.000 1.227 73 V CA -0.398 61.816 62.300 -0.143 0.000 0.954 73 V CB 1.761 33.487 31.823 -0.162 0.000 1.055 73 V HN 0.539 nan 8.190 nan 0.000 0.429 74 N N 3.109 121.706 118.700 -0.171 0.000 2.430 74 N HA 0.593 5.333 4.740 -0.000 0.000 0.292 74 N C -0.655 174.676 175.510 -0.298 0.000 1.051 74 N CA 0.070 53.008 53.050 -0.187 0.000 0.917 74 N CB 1.985 40.401 38.487 -0.118 0.000 1.164 74 N HN 0.901 nan 8.380 nan 0.000 0.484 75 T N -0.390 113.926 114.554 -0.396 0.000 2.887 75 T HA 0.608 4.958 4.350 -0.000 0.000 0.288 75 T C -0.037 174.495 174.700 -0.280 0.000 1.021 75 T CA -0.735 60.974 62.100 -0.651 0.000 1.000 75 T CB 1.568 69.497 68.868 -1.564 0.000 1.034 75 T HN 0.491 nan 8.240 nan 0.000 0.467 76 T N -1.741 112.792 114.554 -0.035 0.000 2.916 76 T HA 0.515 4.865 4.350 -0.000 0.000 0.292 76 T C 1.252 176.165 174.700 0.354 0.000 1.064 76 T CA -0.318 61.859 62.100 0.129 0.000 1.011 76 T CB 1.514 70.415 68.868 0.054 0.000 1.152 76 T HN 0.749 nan 8.240 nan 0.000 0.510 77 S N -0.299 115.563 115.700 0.270 0.000 2.555 77 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 77 S C 1.115 175.878 174.600 0.272 0.000 0.978 77 S CA 0.773 59.169 58.200 0.326 0.000 0.934 77 S CB -0.773 62.556 63.200 0.215 0.000 0.766 77 S HN 0.856 nan 8.310 nan 0.000 0.533 78 D N 0.578 121.075 120.400 0.161 0.000 2.349 78 D HA 0.223 4.863 4.640 -0.000 0.000 0.224 78 D C 1.427 177.712 176.300 -0.024 0.000 1.029 78 D CA 0.594 54.653 54.000 0.099 0.000 0.879 78 D CB -0.841 39.990 40.800 0.052 0.000 0.906 78 D HN 0.559 nan 8.370 nan 0.000 0.528 79 G N -0.076 108.519 108.800 -0.341 0.000 2.157 79 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 79 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 79 G C 0.141 175.096 174.900 0.092 0.000 0.979 79 G CA 0.154 44.642 45.100 -1.020 0.000 0.650 79 G HN 0.472 nan 8.290 nan 0.000 0.529 80 K N -0.302 120.209 120.400 0.184 0.000 2.090 80 K HA 0.776 5.096 4.320 -0.000 0.000 0.249 80 K C 0.192 176.912 176.600 0.199 0.000 0.995 80 K CA -0.454 55.957 56.287 0.207 0.000 0.914 80 K CB 1.394 33.924 32.500 0.049 0.000 1.057 80 K HN 0.517 nan 8.250 nan 0.000 0.462 81 L N -1.949 119.338 121.223 0.107 0.000 2.403 81 L HA 0.646 4.986 4.340 -0.000 0.000 0.253 81 L C -1.155 175.678 176.870 -0.062 0.000 1.045 81 L CA -0.829 53.971 54.840 -0.066 0.000 0.845 81 L CB 1.618 43.579 42.059 -0.164 0.000 1.447 81 L HN 0.492 nan 8.230 nan 0.000 0.411 82 K N 1.486 121.817 120.400 -0.115 0.000 2.471 82 K HA 0.583 4.903 4.320 -0.000 0.000 0.252 82 K C -1.251 175.275 176.600 -0.123 0.000 0.938 82 K CA -0.710 55.521 56.287 -0.092 0.000 0.796 82 K CB 1.468 33.929 32.500 -0.065 0.000 1.161 82 K HN 0.674 nan 8.250 nan 0.000 0.425 83 I N 6.342 126.829 120.570 -0.139 0.000 2.556 83 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 83 I C 1.082 177.158 176.117 -0.067 0.000 1.114 83 I CA 0.309 61.507 61.300 -0.171 0.000 1.418 83 I CB 0.724 38.568 38.000 -0.260 0.000 1.394 83 I HN 0.792 nan 8.210 nan 0.000 0.552 84 L N 3.990 125.194 121.223 -0.032 0.000 2.537 84 L HA 0.132 4.472 4.340 -0.000 0.000 0.224 84 L C 0.544 177.456 176.870 0.071 0.000 1.065 84 L CA 0.204 55.052 54.840 0.014 0.000 0.860 84 L CB -0.015 42.047 42.059 0.005 0.000 1.086 84 L HN 0.541 nan 8.230 nan 0.000 0.482 85 Q N 0.804 120.675 119.800 0.117 0.000 2.341 85 Q HA 0.328 4.668 4.340 -0.000 0.000 0.268 85 Q C -0.691 175.453 176.000 0.240 0.000 1.013 85 Q CA -0.248 55.662 55.803 0.180 0.000 0.798 85 Q CB 1.748 30.612 28.738 0.210 0.000 1.253 85 Q HN 0.008 nan 8.270 nan 0.000 0.457 86 S N 2.238 118.057 115.700 0.197 0.000 2.562 86 S HA 0.743 5.213 4.470 -0.000 0.000 0.281 86 S C 0.114 174.831 174.600 0.195 0.000 1.333 86 S CA 0.478 58.809 58.200 0.219 0.000 1.052 86 S CB 0.623 63.969 63.200 0.242 0.000 0.884 86 S HN 0.907 nan 8.310 nan 0.000 0.506 87 G N 1.504 110.422 108.800 0.196 0.000 2.327 87 G HA2 0.345 4.305 3.960 -0.000 0.000 0.291 87 G HA3 0.345 4.305 3.960 -0.000 0.000 0.291 87 G C -1.346 173.579 174.900 0.042 0.000 1.290 87 G CA -0.887 44.245 45.100 0.054 0.000 0.857 87 G HN 0.568 nan 8.290 nan 0.000 0.520 88 T N 0.921 115.415 114.554 -0.099 0.000 2.771 88 T HA 0.613 4.963 4.350 -0.000 0.000 0.291 88 T C -1.144 173.438 174.700 -0.196 0.000 0.954 88 T CA 0.382 62.454 62.100 -0.047 0.000 1.045 88 T CB 0.590 69.428 68.868 -0.050 0.000 0.917 88 T HN 0.349 nan 8.240 nan 0.000 0.484 89 Y N 1.476 121.812 120.300 0.058 0.000 2.485 89 Y HA 0.587 5.137 4.550 -0.000 0.000 0.345 89 Y C -0.271 175.711 175.900 0.136 0.000 0.998 89 Y CA -1.416 56.743 58.100 0.097 0.000 1.059 89 Y CB 1.549 40.071 38.460 0.103 0.000 1.234 89 Y HN 0.449 nan 8.280 nan 0.000 0.461 90 L N 4.420 125.830 121.223 0.311 0.000 2.262 90 L HA 0.549 4.888 4.340 -0.000 0.000 0.288 90 L C -1.058 176.070 176.870 0.430 0.000 1.035 90 L CA -0.134 54.889 54.840 0.305 0.000 0.820 90 L CB -0.018 42.170 42.059 0.216 0.000 1.204 90 L HN 0.483 nan 8.230 nan 0.000 0.424 91 I N 6.595 127.407 120.570 0.403 0.000 2.365 91 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 91 I C -0.532 175.794 176.117 0.348 0.000 1.004 91 I CA -0.444 61.047 61.300 0.318 0.000 1.311 91 I CB 0.603 38.706 38.000 0.172 0.000 1.401 91 I HN 0.694 nan 8.210 nan 0.000 0.491 92 Y N 4.010 124.449 120.300 0.232 0.000 2.677 92 Y HA 0.963 5.513 4.550 -0.000 0.000 0.334 92 Y C -0.273 175.771 175.900 0.239 0.000 1.154 92 Y CA -0.987 57.243 58.100 0.216 0.000 1.070 92 Y CB 1.691 40.289 38.460 0.231 0.000 1.294 92 Y HN 0.711 nan 8.280 nan 0.000 0.475 93 G N 0.502 109.414 108.800 0.186 0.000 2.339 93 G HA2 0.405 4.365 3.960 -0.000 0.000 0.302 93 G HA3 0.405 4.365 3.960 -0.000 0.000 0.302 93 G C -2.524 172.231 174.900 -0.241 0.000 1.425 93 G CA -1.219 43.824 45.100 -0.094 0.000 0.899 93 G HN 0.763 nan 8.290 nan 0.000 0.619 94 Q N -0.614 118.793 119.800 -0.656 0.000 2.304 94 Q HA 0.567 4.907 4.340 -0.000 0.000 0.270 94 Q C -0.933 174.994 176.000 -0.121 0.000 1.035 94 Q CA -0.901 54.718 55.803 -0.307 0.000 0.781 94 Q CB 3.184 31.756 28.738 -0.276 0.000 1.261 94 Q HN 0.448 nan 8.270 nan 0.000 0.444 95 V N 4.136 124.093 119.914 0.071 0.000 2.350 95 V HA 0.313 4.433 4.120 -0.000 0.000 0.276 95 V C -0.228 176.002 176.094 0.227 0.000 1.028 95 V CA -0.605 61.818 62.300 0.204 0.000 0.860 95 V CB 0.900 32.899 31.823 0.293 0.000 0.990 95 V HN 0.635 nan 8.190 nan 0.000 0.453 96 I N 8.314 128.984 120.570 0.167 0.000 2.304 96 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 96 I C -2.080 174.090 176.117 0.089 0.000 1.018 96 I CA -2.855 58.517 61.300 0.119 0.000 1.260 96 I CB 1.375 39.425 38.000 0.083 0.000 1.390 96 I HN 0.379 nan 8.210 nan 0.000 0.475 97 P HA 0.180 nan 4.420 nan 0.000 0.277 97 P C -0.178 177.096 177.300 -0.044 0.000 1.240 97 P CA -0.268 62.726 63.100 -0.177 0.000 0.798 97 P CB 1.313 32.607 31.700 -0.678 0.000 0.979 98 V N -1.147 118.775 119.914 0.013 0.000 3.096 98 V HA 0.172 4.292 4.120 -0.000 0.000 0.306 98 V C 0.633 176.758 176.094 0.052 0.000 1.088 98 V CA -0.478 61.863 62.300 0.069 0.000 1.129 98 V CB -0.197 31.689 31.823 0.105 0.000 1.014 98 V HN 0.492 nan 8.190 nan 0.000 0.486 99 D N 1.927 122.405 120.400 0.131 0.000 2.525 99 D HA -0.022 4.618 4.640 -0.000 0.000 0.235 99 D C 1.093 177.308 176.300 -0.142 0.000 1.137 99 D CA 0.429 54.422 54.000 -0.012 0.000 0.868 99 D CB 0.921 41.691 40.800 -0.049 0.000 1.180 99 D HN 0.716 nan 8.370 nan 0.000 0.465 100 K N 2.507 122.753 120.400 -0.257 0.000 2.281 100 K HA -0.188 4.132 4.320 -0.000 0.000 0.203 100 K C 1.836 178.239 176.600 -0.329 0.000 1.046 100 K CA 1.183 57.231 56.287 -0.398 0.000 0.938 100 K CB 0.017 32.279 32.500 -0.398 0.000 0.737 100 K HN 0.516 nan 8.250 nan 0.000 0.458 101 K N -0.314 119.873 120.400 -0.355 0.000 2.362 101 K HA -0.151 4.169 4.320 -0.000 0.000 0.200 101 K C 1.006 177.399 176.600 -0.346 0.000 1.046 101 K CA 1.347 57.406 56.287 -0.380 0.000 0.952 101 K CB -0.117 32.102 32.500 -0.470 0.000 0.753 101 K HN 0.252 nan 8.250 nan 0.000 0.466 102 Y N 1.292 121.525 120.300 -0.111 0.000 2.462 102 Y HA 0.179 4.729 4.550 -0.000 0.000 0.261 102 Y C 0.810 176.664 175.900 -0.076 0.000 1.146 102 Y CA -1.200 56.855 58.100 -0.076 0.000 1.283 102 Y CB 0.365 38.790 38.460 -0.057 0.000 1.090 102 Y HN 0.098 nan 8.280 nan 0.000 0.526 103 I N -0.766 119.792 120.570 -0.021 0.000 2.371 103 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 103 I C 0.635 176.749 176.117 -0.006 0.000 1.028 103 I CA 0.069 61.351 61.300 -0.031 0.000 1.345 103 I CB 1.153 39.023 38.000 -0.217 0.000 1.407 103 I HN -0.002 nan 8.210 nan 0.000 0.501 104 K N 4.497 124.932 120.400 0.059 0.000 2.141 104 K HA 0.106 4.426 4.320 -0.000 0.000 0.202 104 K C 0.530 177.169 176.600 0.064 0.000 1.045 104 K CA 1.243 57.561 56.287 0.051 0.000 0.971 104 K CB -1.358 31.177 32.500 0.058 0.000 0.795 104 K HN 0.933 nan 8.250 nan 0.000 0.459 105 D N -1.434 119.035 120.400 0.115 0.000 2.414 105 D HA 0.006 4.646 4.640 -0.000 0.000 0.251 105 D C 0.313 176.701 176.300 0.147 0.000 1.252 105 D CA -0.285 53.795 54.000 0.132 0.000 0.999 105 D CB 0.605 41.502 40.800 0.162 0.000 1.093 105 D HN 0.255 nan 8.370 nan 0.000 0.515 106 N N -1.183 117.601 118.700 0.141 0.000 2.251 106 N HA 0.165 4.905 4.740 -0.000 0.000 0.217 106 N C -0.775 174.848 175.510 0.188 0.000 1.124 106 N CA -0.533 52.598 53.050 0.134 0.000 0.843 106 N CB 0.205 38.745 38.487 0.089 0.000 1.024 106 N HN 0.531 nan 8.380 nan 0.000 0.501 107 A N 1.874 124.864 122.820 0.283 0.000 2.327 107 A HA 0.471 4.791 4.320 -0.000 0.000 0.283 107 A C -2.273 175.574 177.584 0.439 0.000 1.127 107 A CA -1.219 51.010 52.037 0.320 0.000 0.810 107 A CB 0.468 19.639 19.000 0.285 0.000 1.066 107 A HN 0.162 nan 8.150 nan 0.000 0.492 108 P HA 0.213 nan 4.420 nan 0.000 0.276 108 P C -0.768 176.609 177.300 0.128 0.000 1.252 108 P CA -0.331 62.888 63.100 0.198 0.000 0.802 108 P CB 0.452 32.213 31.700 0.103 0.000 1.035 109 F N 2.102 121.750 119.950 -0.504 0.000 2.404 109 F HA 0.332 4.859 4.527 -0.000 0.000 0.359 109 F C -0.879 174.791 175.800 -0.217 0.000 1.134 109 F CA -0.395 57.242 58.000 -0.605 0.000 1.160 109 F CB -0.168 37.969 39.000 -1.439 0.000 1.186 109 F HN -0.068 nan 8.300 nan 0.000 0.526 110 V N 6.412 126.129 119.914 -0.328 0.000 2.709 110 V HA 0.568 4.688 4.120 -0.000 0.000 0.308 110 V C -0.855 175.039 176.094 -0.332 0.000 1.062 110 V CA -0.932 61.176 62.300 -0.320 0.000 0.901 110 V CB 2.013 33.757 31.823 -0.132 0.000 1.003 110 V HN 0.416 nan 8.190 nan 0.000 0.425 111 V N 4.086 123.789 119.914 -0.353 0.000 2.588 111 V HA 0.537 4.657 4.120 -0.000 0.000 0.304 111 V C -0.588 175.330 176.094 -0.293 0.000 1.042 111 V CA -0.588 61.531 62.300 -0.302 0.000 0.877 111 V CB 1.889 33.544 31.823 -0.280 0.000 0.996 111 V HN 0.951 nan 8.190 nan 0.000 0.425 112 Q N 3.767 123.375 119.800 -0.320 0.000 2.337 112 Q HA 0.664 5.004 4.340 -0.000 0.000 0.266 112 Q C -1.212 174.568 176.000 -0.367 0.000 1.023 112 Q CA -0.581 55.041 55.803 -0.302 0.000 0.829 112 Q CB 3.087 31.700 28.738 -0.209 0.000 1.306 112 Q HN 0.649 nan 8.270 nan 0.000 0.449 113 I N 2.481 122.809 120.570 -0.403 0.000 2.321 113 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 113 I C -0.918 174.885 176.117 -0.522 0.000 0.998 113 I CA -0.667 60.367 61.300 -0.442 0.000 1.227 113 I CB 0.508 38.261 38.000 -0.410 0.000 1.368 113 I HN 0.490 nan 8.210 nan 0.000 0.466 114 Y N 5.200 125.059 120.300 -0.734 0.000 2.352 114 Y HA 0.409 4.959 4.550 -0.000 0.000 0.326 114 Y C 0.226 175.748 175.900 -0.629 0.000 1.166 114 Y CA -0.521 57.117 58.100 -0.770 0.000 1.182 114 Y CB 1.498 39.167 38.460 -1.319 0.000 1.216 114 Y HN 0.405 nan 8.280 nan 0.000 0.474 115 K N 4.301 124.536 120.400 -0.275 0.000 2.450 115 K HA 0.343 4.663 4.320 -0.000 0.000 0.257 115 K C -0.384 176.196 176.600 -0.033 0.000 0.953 115 K CA -0.471 55.717 56.287 -0.167 0.000 0.844 115 K CB 0.509 32.895 32.500 -0.190 0.000 1.103 115 K HN 0.746 nan 8.250 nan 0.000 0.429 116 K N 1.987 122.419 120.400 0.054 0.000 1.824 116 K HA -0.364 3.956 4.320 -0.000 0.000 0.120 116 K C 0.256 176.977 176.600 0.201 0.000 1.268 116 K CA 2.217 58.579 56.287 0.125 0.000 0.420 116 K CB -0.919 31.618 32.500 0.062 0.000 0.586 116 K HN 0.816 nan 8.250 nan 0.000 0.907 117 N N 1.707 120.494 118.700 0.145 0.000 2.322 117 N HA 0.050 4.790 4.740 -0.000 0.000 0.194 117 N C -0.730 174.909 175.510 0.215 0.000 1.126 117 N CA -0.118 53.045 53.050 0.189 0.000 0.845 117 N CB 0.256 38.805 38.487 0.103 0.000 0.976 117 N HN 0.227 nan 8.380 nan 0.000 0.475 118 D N 0.461 120.926 120.400 0.108 0.000 2.433 118 D HA 0.201 4.841 4.640 -0.000 0.000 0.236 118 D C -0.340 175.743 176.300 -0.361 0.000 1.026 118 D CA -0.504 53.458 54.000 -0.063 0.000 0.884 118 D CB 3.126 43.884 40.800 -0.070 0.000 1.384 118 D HN -0.264 nan 8.370 nan 0.000 0.477 119 V N 2.543 122.115 119.914 -0.571 0.000 2.521 119 V HA -0.033 4.086 4.120 -0.000 0.000 0.286 119 V C 1.314 177.122 176.094 -0.477 0.000 1.034 119 V CA 0.016 61.823 62.300 -0.822 0.000 1.045 119 V CB 1.160 32.553 31.823 -0.716 0.000 0.974 119 V HN 0.457 nan 8.190 nan 0.000 0.480 120 L N 3.848 124.777 121.223 -0.490 0.000 2.168 120 L HA 0.240 4.580 4.340 -0.000 0.000 0.203 120 L C 0.876 177.566 176.870 -0.300 0.000 1.078 120 L CA 1.517 56.128 54.840 -0.382 0.000 0.780 120 L CB 0.087 41.847 42.059 -0.499 0.000 0.939 120 L HN 0.794 nan 8.230 nan 0.000 0.451 121 Q N -0.945 118.662 119.800 -0.322 0.000 2.295 121 Q HA 0.341 4.681 4.340 -0.000 0.000 0.268 121 Q C -1.603 174.253 176.000 -0.239 0.000 1.010 121 Q CA -0.422 55.253 55.803 -0.212 0.000 0.856 121 Q CB 1.895 30.545 28.738 -0.147 0.000 1.349 121 Q HN 0.063 nan 8.270 nan 0.000 0.412 122 T N 3.998 118.443 114.554 -0.182 0.000 2.807 122 T HA 0.603 4.953 4.350 -0.000 0.000 0.279 122 T C -0.769 173.847 174.700 -0.141 0.000 0.993 122 T CA -0.437 61.556 62.100 -0.179 0.000 0.970 122 T CB 0.588 69.363 68.868 -0.155 0.000 0.950 122 T HN 0.422 nan 8.240 nan 0.000 0.441 123 L N 4.613 125.738 121.223 -0.163 0.000 2.408 123 L HA 0.772 5.111 4.340 -0.000 0.000 0.268 123 L C -0.476 176.280 176.870 -0.189 0.000 0.986 123 L CA -0.964 53.787 54.840 -0.148 0.000 0.820 123 L CB 1.847 43.816 42.059 -0.150 0.000 1.303 123 L HN 0.650 nan 8.230 nan 0.000 0.411 124 M N 2.218 121.736 119.600 -0.136 0.000 2.465 124 M HA 0.654 5.134 4.480 -0.000 0.000 0.284 124 M C -1.730 174.545 176.300 -0.042 0.000 1.212 124 M CA -0.615 54.602 55.300 -0.138 0.000 0.910 124 M CB 2.608 35.146 32.600 -0.103 0.000 1.725 124 M HN 0.568 nan 8.290 nan 0.000 0.477 125 N N -0.589 118.125 118.700 0.023 0.000 3.308 125 N HA 0.300 5.040 4.740 -0.000 0.000 0.276 125 N C -1.843 173.723 175.510 0.093 0.000 1.533 125 N CA -0.697 52.401 53.050 0.081 0.000 0.878 125 N CB 0.670 39.223 38.487 0.111 0.000 1.566 125 N HN 0.722 nan 8.380 nan 0.000 0.546 126 D N -0.216 120.245 120.400 0.102 0.000 2.845 126 D HA 0.260 4.900 4.640 -0.000 0.000 0.235 126 D C -0.690 175.738 176.300 0.213 0.000 1.158 126 D CA -0.312 53.786 54.000 0.163 0.000 0.990 126 D CB -1.283 39.602 40.800 0.140 0.000 1.094 126 D HN 0.475 nan 8.370 nan 0.000 0.486 127 F N -0.203 119.695 119.950 -0.086 0.000 2.891 127 F HA -0.294 4.233 4.527 -0.000 0.000 0.272 127 F C 0.607 176.219 175.800 -0.313 0.000 1.004 127 F CA 0.665 58.368 58.000 -0.495 0.000 0.938 127 F CB -1.728 37.002 39.000 -0.451 0.000 0.939 127 F HN 0.314 nan 8.300 nan 0.000 0.833 128 Q N -0.152 119.622 119.800 -0.044 0.000 2.458 128 Q HA 0.611 4.951 4.340 -0.000 0.000 0.282 128 Q C 0.278 176.335 176.000 0.094 0.000 1.106 128 Q CA -1.590 54.231 55.803 0.031 0.000 0.814 128 Q CB 2.698 31.477 28.738 0.068 0.000 1.425 128 Q HN 0.362 nan 8.270 nan 0.000 0.437 129 I N 1.857 122.476 120.570 0.083 0.000 2.906 129 I HA -0.157 4.013 4.170 -0.000 0.000 0.302 129 I C -1.120 175.084 176.117 0.144 0.000 1.220 129 I CA 0.493 61.859 61.300 0.111 0.000 1.441 129 I CB 0.269 38.319 38.000 0.083 0.000 1.336 129 I HN 0.412 nan 8.210 nan 0.000 0.565 130 L N 10.341 131.664 121.223 0.168 0.000 2.454 130 L HA 0.590 4.929 4.340 -0.000 0.000 0.258 130 L C -2.509 174.408 176.870 0.078 0.000 1.025 130 L CA -1.888 53.033 54.840 0.135 0.000 0.901 130 L CB 1.035 43.194 42.059 0.167 0.000 1.210 130 L HN 0.375 nan 8.230 nan 0.000 0.457 131 P HA 0.255 nan 4.420 nan 0.000 0.268 131 P C -0.642 176.685 177.300 0.046 0.000 1.205 131 P CA 0.140 63.275 63.100 0.057 0.000 0.771 131 P CB 0.618 32.365 31.700 0.078 0.000 0.858 132 I N -1.506 119.093 120.570 0.048 0.000 3.002 132 I HA 0.895 5.065 4.170 -0.000 0.000 0.310 132 I C 0.420 176.588 176.117 0.086 0.000 1.087 132 I CA -0.679 60.638 61.300 0.029 0.000 1.017 132 I CB 1.908 39.888 38.000 -0.033 0.000 1.226 132 I HN 0.669 nan 8.210 nan 0.000 0.443 133 G N 1.761 110.616 108.800 0.090 0.000 2.508 133 G HA2 0.403 4.363 3.960 -0.000 0.000 0.220 133 G HA3 0.403 4.363 3.960 -0.000 0.000 0.220 133 G C -0.068 174.995 174.900 0.272 0.000 1.287 133 G CA -0.072 45.150 45.100 0.204 0.000 0.916 133 G HN 2.444 nan 8.290 nan 0.000 0.574 134 G N -3.155 105.826 108.800 0.302 0.000 2.362 134 G HA2 0.516 4.476 3.960 -0.000 0.000 0.288 134 G HA3 0.516 4.476 3.960 -0.000 0.000 0.288 134 G C -0.982 173.915 174.900 -0.005 0.000 1.305 134 G CA 0.478 45.624 45.100 0.076 0.000 0.910 134 G HN 1.820 nan 8.290 nan 0.000 0.518 135 V N 0.939 120.702 119.914 -0.251 0.000 2.461 135 V HA 0.609 4.729 4.120 -0.000 0.000 0.275 135 V C -0.673 175.125 176.094 -0.494 0.000 1.047 135 V CA 0.053 62.242 62.300 -0.185 0.000 0.955 135 V CB 0.185 31.933 31.823 -0.124 0.000 0.988 135 V HN 0.573 nan 8.190 nan 0.000 0.471 136 Y N 1.808 122.145 120.300 0.062 0.000 2.512 136 Y HA 0.481 5.031 4.550 -0.000 0.000 0.348 136 Y C 0.252 176.179 175.900 0.045 0.000 0.990 136 Y CA -1.116 57.004 58.100 0.033 0.000 1.033 136 Y CB 1.640 40.107 38.460 0.010 0.000 1.259 136 Y HN 0.433 nan 8.280 nan 0.000 0.461 137 E N 3.529 123.814 120.200 0.141 0.000 2.180 137 E HA 0.359 4.709 4.350 -0.000 0.000 0.283 137 E C -0.927 175.619 176.600 -0.091 0.000 1.061 137 E CA -0.018 56.396 56.400 0.024 0.000 0.861 137 E CB 0.765 30.450 29.700 -0.025 0.000 1.056 137 E HN 0.545 nan 8.360 nan 0.000 0.407 138 L N 2.717 123.886 121.223 -0.090 0.000 2.303 138 L HA 0.513 4.853 4.340 -0.000 0.000 0.266 138 L C -0.109 176.550 176.870 -0.352 0.000 1.011 138 L CA -0.931 53.778 54.840 -0.218 0.000 0.818 138 L CB 1.457 43.416 42.059 -0.167 0.000 1.326 138 L HN 0.499 nan 8.230 nan 0.000 0.435 139 H N -0.618 118.476 119.070 0.041 0.000 2.747 139 H HA 0.558 5.114 4.556 -0.000 0.000 0.371 139 H C -0.311 175.027 175.328 0.017 0.000 1.161 139 H CA -0.798 55.278 56.048 0.047 0.000 1.167 139 H CB 1.789 31.571 29.762 0.033 0.000 1.732 139 H HN 0.752 nan 8.280 nan 0.000 0.544 140 A N 1.319 124.241 122.820 0.170 0.000 2.580 140 A HA 0.344 4.664 4.320 -0.000 0.000 0.244 140 A C 1.515 179.136 177.584 0.063 0.000 1.045 140 A CA 1.191 53.282 52.037 0.088 0.000 0.761 140 A CB -1.147 17.903 19.000 0.083 0.000 0.962 140 A HN 1.250 nan 8.150 nan 0.000 0.512 141 G N 2.096 110.911 108.800 0.025 0.000 2.213 141 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.226 141 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.226 141 G C -0.141 174.763 174.900 0.008 0.000 0.992 141 G CA 0.185 45.293 45.100 0.014 0.000 0.632 141 G HN 0.810 nan 8.290 nan 0.000 0.511 142 D N 2.352 122.753 120.400 0.002 0.000 2.339 142 D HA 0.311 4.951 4.640 -0.000 0.000 0.256 142 D C 0.551 176.833 176.300 -0.030 0.000 1.214 142 D CA -0.120 53.873 54.000 -0.011 0.000 0.877 142 D CB 0.409 41.186 40.800 -0.039 0.000 1.111 142 D HN 0.582 nan 8.370 nan 0.000 0.478 143 N N 3.253 121.960 118.700 0.013 0.000 2.444 143 N HA 0.137 4.877 4.740 -0.000 0.000 0.271 143 N C -0.586 174.982 175.510 0.098 0.000 1.069 143 N CA -0.327 52.755 53.050 0.054 0.000 0.965 143 N CB 1.584 40.119 38.487 0.080 0.000 1.092 143 N HN 0.195 nan 8.380 nan 0.000 0.476 144 I N 2.364 122.974 120.570 0.067 0.000 2.474 144 I HA 0.443 4.613 4.170 -0.000 0.000 0.294 144 I C -0.535 175.643 176.117 0.100 0.000 1.005 144 I CA -0.810 60.474 61.300 -0.026 0.000 1.113 144 I CB 0.731 38.667 38.000 -0.106 0.000 1.289 144 I HN 0.656 nan 8.210 nan 0.000 0.436 145 Y N 4.261 124.481 120.300 -0.133 0.000 2.656 145 Y HA 0.668 5.218 4.550 -0.000 0.000 0.334 145 Y C -1.760 173.937 175.900 -0.339 0.000 1.179 145 Y CA -1.361 56.615 58.100 -0.207 0.000 1.050 145 Y CB 1.133 39.490 38.460 -0.172 0.000 1.308 145 Y HN 0.265 nan 8.280 nan 0.000 0.456 146 L N 2.133 123.081 121.223 -0.458 0.000 2.334 146 L HA 0.885 5.225 4.340 -0.000 0.000 0.275 146 L C -0.215 176.284 176.870 -0.617 0.000 1.036 146 L CA -1.044 53.345 54.840 -0.752 0.000 0.807 146 L CB 1.328 42.581 42.059 -1.343 0.000 1.231 146 L HN 0.955 nan 8.230 nan 0.000 0.438 147 K N 2.936 122.969 120.400 -0.611 0.000 2.426 147 K HA 0.693 5.013 4.320 -0.000 0.000 0.254 147 K C -1.281 174.981 176.600 -0.564 0.000 0.936 147 K CA -0.456 55.567 56.287 -0.440 0.000 0.801 147 K CB 1.375 33.792 32.500 -0.138 0.000 1.139 147 K HN 0.378 nan 8.250 nan 0.000 0.424 148 F N 1.267 121.172 119.950 -0.075 0.000 2.432 148 F HA 0.340 4.867 4.527 -0.000 0.000 0.329 148 F C 1.505 177.269 175.800 -0.061 0.000 1.076 148 F CA -0.896 57.057 58.000 -0.079 0.000 1.018 148 F CB 2.018 40.998 39.000 -0.033 0.000 1.201 148 F HN 0.643 nan 8.300 nan 0.000 0.489 149 N N 0.174 118.950 118.700 0.128 0.000 2.120 149 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 149 N C -0.089 175.406 175.510 -0.025 0.000 1.024 149 N CA 0.967 54.053 53.050 0.058 0.000 0.852 149 N CB 0.137 38.687 38.487 0.105 0.000 1.003 149 N HN 0.423 nan 8.380 nan 0.000 0.424 150 S N -0.993 114.616 115.700 -0.151 0.000 2.668 150 S HA 0.326 4.796 4.470 -0.000 0.000 0.277 150 S C 0.320 174.818 174.600 -0.170 0.000 1.170 150 S CA -0.720 57.298 58.200 -0.304 0.000 0.994 150 S CB 0.986 63.696 63.200 -0.816 0.000 1.051 150 S HN 0.018 nan 8.310 nan 0.000 0.484 151 K N 2.119 122.493 120.400 -0.043 0.000 2.147 151 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 151 K C 0.667 177.245 176.600 -0.037 0.000 1.049 151 K CA 1.489 57.750 56.287 -0.042 0.000 0.936 151 K CB -0.010 32.501 32.500 0.019 0.000 0.722 151 K HN 0.556 nan 8.250 nan 0.000 0.446 152 D N 0.039 120.428 120.400 -0.019 0.000 2.309 152 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 152 D C 1.238 177.647 176.300 0.183 0.000 0.968 152 D CA 1.055 55.087 54.000 0.053 0.000 0.882 152 D CB -0.160 40.677 40.800 0.063 0.000 0.918 152 D HN 0.481 nan 8.370 nan 0.000 0.503 153 H N -0.828 118.324 119.070 0.137 0.000 2.529 153 H HA 0.036 4.591 4.556 -0.000 0.000 0.277 153 H C 0.344 175.747 175.328 0.124 0.000 0.999 153 H CA -0.242 55.941 56.048 0.224 0.000 1.256 153 H CB 0.609 30.631 29.762 0.434 0.000 1.402 153 H HN 0.017 nan 8.280 nan 0.000 0.566 154 I N 1.673 122.327 120.570 0.141 0.000 2.353 154 I HA 0.058 4.228 4.170 -0.000 0.000 0.293 154 I C 0.339 176.461 176.117 0.008 0.000 0.992 154 I CA -0.675 60.638 61.300 0.021 0.000 1.268 154 I CB 1.314 39.177 38.000 -0.230 0.000 1.387 154 I HN 0.143 nan 8.210 nan 0.000 0.478 155 Q N 5.664 125.476 119.800 0.020 0.000 2.361 155 Q HA 0.171 4.511 4.340 -0.000 0.000 0.250 155 Q C 0.691 176.693 176.000 0.004 0.000 1.023 155 Q CA -0.033 55.774 55.803 0.006 0.000 0.915 155 Q CB 0.840 29.588 28.738 0.018 0.000 1.238 155 Q HN 0.451 nan 8.270 nan 0.000 0.451 156 K N 2.560 122.951 120.400 -0.016 0.000 2.057 156 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 156 K C -0.128 176.458 176.600 -0.024 0.000 1.049 156 K CA 0.906 57.181 56.287 -0.020 0.000 0.931 156 K CB -0.047 32.432 32.500 -0.034 0.000 0.714 156 K HN 0.689 nan 8.250 nan 0.000 0.440 157 N N 1.802 120.488 118.700 -0.023 0.000 2.411 157 N HA -0.046 4.694 4.740 -0.000 0.000 0.261 157 N C -0.508 175.013 175.510 0.018 0.000 1.248 157 N CA 0.152 53.191 53.050 -0.019 0.000 0.885 157 N CB 0.202 38.678 38.487 -0.019 0.000 1.062 157 N HN 0.182 nan 8.380 nan 0.000 0.471 158 N N -1.298 117.422 118.700 0.032 0.000 2.863 158 N HA -0.192 4.547 4.740 -0.000 0.000 0.245 158 N C -0.983 174.649 175.510 0.203 0.000 1.001 158 N CA 0.711 53.833 53.050 0.119 0.000 0.901 158 N CB -0.957 37.593 38.487 0.104 0.000 1.124 158 N HN 0.431 nan 8.380 nan 0.000 0.582 159 T N 0.687 115.317 114.554 0.127 0.000 2.780 159 T HA 0.483 4.833 4.350 -0.000 0.000 0.294 159 T C -0.445 174.335 174.700 0.134 0.000 0.949 159 T CA -0.190 61.987 62.100 0.129 0.000 1.074 159 T CB 0.450 69.403 68.868 0.142 0.000 0.910 159 T HN 0.313 nan 8.240 nan 0.000 0.501 160 Y N 0.205 120.554 120.300 0.082 0.000 2.638 160 Y HA 0.785 5.335 4.550 -0.000 0.000 0.335 160 Y C -1.752 174.240 175.900 0.153 0.000 1.155 160 Y CA -2.109 55.932 58.100 -0.099 0.000 1.046 160 Y CB 1.048 39.443 38.460 -0.109 0.000 1.303 160 Y HN 0.814 nan 8.280 nan 0.000 0.460 161 W N 0.322 121.685 121.300 0.105 0.000 2.989 161 W HA 0.906 5.566 4.660 -0.000 0.000 0.344 161 W C -0.779 175.614 176.519 -0.210 0.000 1.233 161 W CA -1.080 56.172 57.345 -0.155 0.000 1.187 161 W CB 0.996 30.386 29.460 -0.117 0.000 1.443 161 W HN 1.202 nan 8.180 nan 0.000 0.573 162 G N 0.178 108.819 108.800 -0.265 0.000 2.348 162 G HA2 0.620 4.580 3.960 -0.000 0.000 0.296 162 G HA3 0.620 4.580 3.960 -0.000 0.000 0.296 162 G C -2.030 172.873 174.900 0.005 0.000 1.258 162 G CA -0.293 44.830 45.100 0.040 0.000 0.868 162 G HN 1.454 nan 8.290 nan 0.000 0.488 163 I N -1.838 118.977 120.570 0.408 0.000 2.969 163 I HA 0.908 5.078 4.170 -0.000 0.000 0.307 163 I C -0.986 175.474 176.117 0.571 0.000 1.149 163 I CA -1.403 60.188 61.300 0.485 0.000 1.008 163 I CB 2.376 40.547 38.000 0.284 0.000 1.232 163 I HN 0.810 nan 8.210 nan 0.000 0.435 164 I N 4.058 124.925 120.570 0.494 0.000 2.569 164 I HA 0.495 4.665 4.170 -0.000 0.000 0.290 164 I C -1.547 174.686 176.117 0.193 0.000 1.088 164 I CA -1.166 60.316 61.300 0.303 0.000 1.047 164 I CB 1.807 39.908 38.000 0.168 0.000 1.237 164 I HN 0.857 nan 8.210 nan 0.000 0.421 165 L N 8.116 129.350 121.223 0.018 0.000 2.418 165 L HA 0.346 4.686 4.340 -0.000 0.000 0.274 165 L C -0.428 176.319 176.870 -0.205 0.000 1.135 165 L CA 0.697 55.296 54.840 -0.401 0.000 0.870 165 L CB 0.597 42.463 42.059 -0.321 0.000 1.154 165 L HN 0.636 nan 8.230 nan 0.000 0.462 166 M N 7.478 126.932 119.600 -0.243 0.000 2.250 166 M HA 0.368 4.848 4.480 -0.000 0.000 0.344 166 M C -1.887 174.362 176.300 -0.086 0.000 1.150 166 M CA -1.559 53.677 55.300 -0.107 0.000 1.147 166 M CB 0.752 33.308 32.600 -0.074 0.000 1.498 166 M HN 0.553 nan 8.290 nan 0.000 0.461 167 P HA 0.122 nan 4.420 nan 0.000 0.278 167 P C -1.064 176.226 177.300 -0.017 0.000 1.258 167 P CA -0.418 62.672 63.100 -0.017 0.000 0.811 167 P CB 0.589 32.294 31.700 0.008 0.000 1.063 168 D N 0.517 120.909 120.400 -0.013 0.000 2.382 168 D HA 0.128 4.767 4.640 -0.000 0.000 0.240 168 D C -0.237 176.060 176.300 -0.005 0.000 1.146 168 D CA 0.164 54.151 54.000 -0.022 0.000 0.897 168 D CB 0.598 41.376 40.800 -0.037 0.000 1.197 168 D HN 0.255 nan 8.370 nan 0.000 0.432 169 L N 4.123 125.335 121.223 -0.019 0.000 2.581 169 L HA 0.230 4.570 4.340 -0.000 0.000 0.241 169 L C -1.558 175.280 176.870 -0.053 0.000 1.265 169 L CA -1.260 53.584 54.840 0.007 0.000 0.954 169 L CB 1.232 43.297 42.059 0.011 0.000 1.269 169 L HN 0.225 nan 8.230 nan 0.000 0.475 170 P HA -0.007 nan 4.420 nan 0.000 0.229 170 P C -0.066 176.910 177.300 -0.540 0.000 1.160 170 P CA 0.834 63.668 63.100 -0.443 0.000 0.777 170 P CB 0.130 31.377 31.700 -0.755 0.000 0.814 171 F N -0.108 119.839 119.950 -0.006 0.000 2.404 171 F HA 0.362 4.889 4.527 -0.000 0.000 0.354 171 F C 0.581 176.378 175.800 -0.005 0.000 1.122 171 F CA -1.043 56.954 58.000 -0.005 0.000 1.080 171 F CB 0.707 39.705 39.000 -0.004 0.000 1.131 171 F HN -0.340 nan 8.300 nan 0.000 0.471 172 I N 2.745 123.399 120.570 0.140 0.000 2.412 172 I HA 0.615 4.785 4.170 -0.000 0.000 0.296 172 I C 0.012 176.178 176.117 0.081 0.000 0.987 172 I CA 0.150 61.497 61.300 0.078 0.000 1.180 172 I CB 1.808 39.827 38.000 0.032 0.000 1.340 172 I HN 0.643 nan 8.210 nan 0.000 0.455 173 S N 0.000 115.734 115.700 0.057 0.000 2.498 173 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 173 S CA 0.000 58.226 58.200 0.043 0.000 1.107 173 S CB 0.000 63.227 63.200 0.045 0.000 0.593 173 S HN 0.000 nan 8.310 nan 0.000 0.517