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 2uyw_1_D DATA FIRST_RESID 5 DATA SEQUENCE KcNLQGQWRN KLGSNLIIES VSQNGEFTGT YFTSVSLTNS TIRISPLTGY DATA SEQUENCE QKLTEKPTFG FTVHWAFSDS ITVWTGQcFL NEKGEEILHT MWLLRSSQEK DATA SEQUENCE EQDNWTGTRV GANTFTRLS 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.634 176.600 0.057 0.000 0.988 5 K CA 0.000 56.308 56.287 0.035 0.000 0.838 5 K CB 0.000 32.525 32.500 0.042 0.000 1.064 6 c N 0.251 118.906 118.600 0.092 0.000 4.475 6 c HA -0.112 4.459 4.570 0.001 0.000 0.280 6 c C 0.142 174.271 174.090 0.066 0.000 1.338 6 c CA 0.127 56.520 56.329 0.107 0.000 1.893 6 c CB -2.382 40.166 42.510 0.062 0.000 1.299 6 c HN 0.802 nan 8.230 nan 0.000 0.767 7 N N 0.940 119.673 118.700 0.054 0.000 2.447 7 N HA 0.210 4.950 4.740 0.001 0.000 0.263 7 N C 0.984 176.538 175.510 0.073 0.000 1.226 7 N CA 0.296 53.359 53.050 0.021 0.000 0.906 7 N CB 0.549 39.030 38.487 -0.011 0.000 1.060 7 N HN 0.562 nan 8.380 nan 0.000 0.468 8 L N 1.386 122.589 121.223 -0.034 0.000 2.418 8 L HA -0.037 4.304 4.340 0.001 0.000 0.218 8 L C 0.693 177.566 176.870 0.006 0.000 1.125 8 L CA 0.435 55.222 54.840 -0.089 0.000 0.835 8 L CB -0.131 41.597 42.059 -0.552 0.000 0.953 8 L HN 0.405 nan 8.230 nan 0.000 0.454 9 Q N 0.167 119.928 119.800 -0.064 0.000 2.428 9 Q HA 0.385 4.725 4.340 0.001 0.000 0.276 9 Q C 0.771 176.714 176.000 -0.095 0.000 1.059 9 Q CA 1.270 57.024 55.803 -0.082 0.000 0.923 9 Q CB 0.400 29.088 28.738 -0.083 0.000 1.283 9 Q HN 0.297 nan 8.270 nan 0.000 0.447 10 G N 0.530 109.257 108.800 -0.121 0.000 2.512 10 G HA2 -0.184 3.777 3.960 0.001 0.000 0.210 10 G HA3 -0.184 3.777 3.960 0.001 0.000 0.210 10 G C -1.207 173.553 174.900 -0.233 0.000 1.295 10 G CA -0.889 44.090 45.100 -0.201 0.000 0.934 10 G HN 0.517 nan 8.290 nan 0.000 0.554 11 Q N -0.793 118.796 119.800 -0.352 0.000 2.245 11 Q HA 0.628 4.969 4.340 0.001 0.000 0.256 11 Q C -1.122 174.613 176.000 -0.441 0.000 0.942 11 Q CA -0.291 55.355 55.803 -0.261 0.000 0.896 11 Q CB 1.963 30.591 28.738 -0.183 0.000 1.272 11 Q HN 0.522 nan 8.270 nan 0.000 0.442 12 W N 1.191 122.427 121.300 -0.107 0.000 3.031 12 W HA 0.480 5.141 4.660 0.001 0.000 0.337 12 W C -0.537 176.024 176.519 0.069 0.000 1.187 12 W CA -0.826 56.509 57.345 -0.016 0.000 1.166 12 W CB 1.419 30.854 29.460 -0.042 0.000 1.437 12 W HN 0.537 nan 8.180 nan 0.000 0.551 13 R N 1.373 122.107 120.500 0.389 0.000 2.744 13 R HA 0.710 5.051 4.340 0.001 0.000 0.279 13 R C -0.479 175.949 176.300 0.214 0.000 0.977 13 R CA -0.884 55.370 56.100 0.257 0.000 0.906 13 R CB 1.368 31.739 30.300 0.119 0.000 1.197 13 R HN 0.490 nan 8.270 nan 0.000 0.463 14 N N 0.723 119.431 118.700 0.014 0.000 2.671 14 N HA 0.225 4.966 4.740 0.001 0.000 0.303 14 N C -0.172 175.306 175.510 -0.052 0.000 1.277 14 N CA -1.028 51.881 53.050 -0.236 0.000 0.933 14 N CB 0.772 38.827 38.487 -0.721 0.000 1.190 14 N HN 0.701 nan 8.380 nan 0.000 0.600 15 K N -0.532 119.844 120.400 -0.040 0.000 2.362 15 K HA 0.121 4.442 4.320 0.001 0.000 0.200 15 K C 1.304 177.931 176.600 0.045 0.000 1.046 15 K CA 0.710 57.011 56.287 0.024 0.000 0.952 15 K CB -0.371 32.155 32.500 0.044 0.000 0.753 15 K HN 0.404 nan 8.250 nan 0.000 0.466 16 L N -0.383 120.873 121.223 0.054 0.000 2.395 16 L HA 0.012 4.353 4.340 0.001 0.000 0.218 16 L C 1.368 178.283 176.870 0.075 0.000 1.130 16 L CA 0.733 55.618 54.840 0.075 0.000 0.826 16 L CB -0.137 41.984 42.059 0.103 0.000 0.941 16 L HN 0.463 nan 8.230 nan 0.000 0.451 17 G N -1.050 107.790 108.800 0.067 0.000 2.176 17 G HA2 -0.251 3.710 3.960 0.001 0.000 0.232 17 G HA3 -0.251 3.710 3.960 0.001 0.000 0.232 17 G C 0.343 175.302 174.900 0.097 0.000 0.986 17 G CA 0.159 45.302 45.100 0.071 0.000 0.643 17 G HN 0.274 nan 8.290 nan 0.000 0.522 18 S N -0.186 115.586 115.700 0.120 0.000 2.579 18 S HA 0.433 4.904 4.470 0.001 0.000 0.275 18 S C 0.227 174.849 174.600 0.036 0.000 1.345 18 S CA 0.141 58.416 58.200 0.125 0.000 1.031 18 S CB 1.193 64.525 63.200 0.219 0.000 0.892 18 S HN 0.519 nan 8.310 nan 0.000 0.529 19 N N 0.841 119.501 118.700 -0.066 0.000 2.407 19 N HA 0.491 5.232 4.740 0.001 0.000 0.277 19 N C -1.407 173.906 175.510 -0.329 0.000 0.995 19 N CA -0.543 52.458 53.050 -0.082 0.000 0.903 19 N CB 0.860 39.340 38.487 -0.012 0.000 1.218 19 N HN 0.431 nan 8.380 nan 0.000 0.487 20 L N 4.979 126.065 121.223 -0.228 0.000 2.296 20 L HA 0.676 5.017 4.340 0.001 0.000 0.286 20 L C -1.329 175.473 176.870 -0.113 0.000 1.023 20 L CA -0.308 54.342 54.840 -0.317 0.000 0.812 20 L CB 0.694 42.487 42.059 -0.443 0.000 1.223 20 L HN 0.520 nan 8.230 nan 0.000 0.421 21 I N 6.488 126.982 120.570 -0.128 0.000 2.418 21 I HA 0.393 4.564 4.170 0.001 0.000 0.287 21 I C -0.704 175.343 176.117 -0.117 0.000 1.008 21 I CA -0.434 60.817 61.300 -0.082 0.000 1.104 21 I CB 1.810 39.771 38.000 -0.065 0.000 1.264 21 I HN 0.526 nan 8.210 nan 0.000 0.438 22 I N 6.032 126.532 120.570 -0.117 0.000 2.330 22 I HA 0.223 4.393 4.170 0.001 0.000 0.289 22 I C 0.867 176.929 176.117 -0.093 0.000 1.001 22 I CA -0.141 61.066 61.300 -0.156 0.000 1.193 22 I CB 1.658 39.456 38.000 -0.337 0.000 1.345 22 I HN 0.675 nan 8.210 nan 0.000 0.461 23 E N 2.724 122.892 120.200 -0.052 0.000 2.086 23 E HA 0.009 4.360 4.350 0.001 0.000 0.190 23 E C 0.378 176.960 176.600 -0.029 0.000 0.975 23 E CA 0.532 56.909 56.400 -0.038 0.000 0.813 23 E CB 0.380 30.067 29.700 -0.022 0.000 0.768 23 E HN 0.503 nan 8.360 nan 0.000 0.457 24 S N -0.502 115.192 115.700 -0.009 0.000 2.537 24 S HA 0.421 4.892 4.470 0.001 0.000 0.271 24 S C -1.753 172.873 174.600 0.044 0.000 1.148 24 S CA -0.852 57.351 58.200 0.005 0.000 0.868 24 S CB 1.716 64.921 63.200 0.008 0.000 1.115 24 S HN -0.081 nan 8.310 nan 0.000 0.461 25 V N 2.834 122.771 119.914 0.038 0.000 2.531 25 V HA 0.665 4.786 4.120 0.001 0.000 0.301 25 V C 0.310 176.445 176.094 0.067 0.000 1.034 25 V CA -0.652 61.697 62.300 0.082 0.000 0.865 25 V CB 1.624 33.475 31.823 0.048 0.000 0.995 25 V HN 0.849 nan 8.190 nan 0.000 0.424 26 S N 2.288 118.040 115.700 0.086 0.000 2.672 26 S HA 0.252 4.723 4.470 0.001 0.000 0.276 26 S C 1.170 175.817 174.600 0.078 0.000 1.207 26 S CA -0.098 58.142 58.200 0.068 0.000 1.002 26 S CB 1.551 64.789 63.200 0.064 0.000 0.998 26 S HN 0.889 nan 8.310 nan 0.000 0.542 27 Q N 1.879 121.716 119.800 0.061 0.000 2.364 27 Q HA -0.126 4.215 4.340 0.001 0.000 0.209 27 Q C 0.933 176.977 176.000 0.073 0.000 0.977 27 Q CA 1.656 57.493 55.803 0.058 0.000 0.885 27 Q CB -0.583 28.179 28.738 0.041 0.000 0.941 27 Q HN 0.712 nan 8.270 nan 0.000 0.464 28 N N 0.022 118.778 118.700 0.093 0.000 2.322 28 N HA 0.092 4.832 4.740 0.001 0.000 0.194 28 N C 0.982 176.597 175.510 0.174 0.000 1.126 28 N CA 0.778 53.893 53.050 0.109 0.000 0.845 28 N CB 0.695 39.250 38.487 0.113 0.000 0.976 28 N HN 0.443 nan 8.380 nan 0.000 0.475 29 G N 0.001 108.914 108.800 0.189 0.000 2.195 29 G HA2 -0.315 3.646 3.960 0.001 0.000 0.246 29 G HA3 -0.315 3.646 3.960 0.001 0.000 0.246 29 G C -0.236 174.871 174.900 0.346 0.000 0.984 29 G CA 0.177 45.438 45.100 0.269 0.000 0.633 29 G HN 0.592 nan 8.290 nan 0.000 0.525 30 E N 0.406 120.755 120.200 0.249 0.000 2.384 30 E HA 0.514 4.865 4.350 0.001 0.000 0.266 30 E C 0.179 176.795 176.600 0.027 0.000 1.012 30 E CA -0.450 55.916 56.400 -0.057 0.000 0.901 30 E CB 0.087 29.716 29.700 -0.118 0.000 0.967 30 E HN 0.622 nan 8.360 nan 0.000 0.435 31 F N 0.767 120.625 119.950 -0.153 0.000 2.613 31 F HA 0.680 5.208 4.527 0.001 0.000 0.314 31 F C -0.720 174.987 175.800 -0.156 0.000 1.075 31 F CA -0.861 57.062 58.000 -0.129 0.000 0.945 31 F CB 1.456 40.385 39.000 -0.118 0.000 1.310 31 F HN 0.289 nan 8.300 nan 0.000 0.467 32 T N -1.055 113.569 114.554 0.117 0.000 2.883 32 T HA 0.967 5.318 4.350 0.001 0.000 0.296 32 T C -0.484 174.242 174.700 0.044 0.000 1.117 32 T CA -0.270 61.839 62.100 0.015 0.000 1.006 32 T CB 1.496 70.347 68.868 -0.028 0.000 1.191 32 T HN 1.887 nan 8.240 nan 0.000 0.508 33 G N 0.393 109.188 108.800 -0.009 0.000 2.356 33 G HA2 0.600 4.561 3.960 0.001 0.000 0.281 33 G HA3 0.600 4.561 3.960 0.001 0.000 0.281 33 G C -0.823 174.058 174.900 -0.031 0.000 1.246 33 G CA -0.085 44.996 45.100 -0.033 0.000 0.889 33 G HN 1.565 nan 8.290 nan 0.000 0.486 34 T N -2.801 111.735 114.554 -0.030 0.000 2.896 34 T HA 0.718 5.069 4.350 0.001 0.000 0.297 34 T C -1.686 173.056 174.700 0.070 0.000 1.108 34 T CA -0.667 61.452 62.100 0.031 0.000 1.004 34 T CB 2.456 71.360 68.868 0.060 0.000 1.159 34 T HN 1.046 nan 8.240 nan 0.000 0.499 35 Y N 0.861 121.160 120.300 -0.002 0.000 2.406 35 Y HA 0.659 5.210 4.550 0.001 0.000 0.340 35 Y C -1.796 174.250 175.900 0.244 0.000 0.975 35 Y CA -1.608 56.528 58.100 0.060 0.000 1.056 35 Y CB 1.971 40.398 38.460 -0.056 0.000 1.210 35 Y HN 0.839 nan 8.280 nan 0.000 0.448 36 F N 5.398 125.372 119.950 0.040 0.000 2.434 36 F HA 0.358 4.885 4.527 0.001 0.000 0.355 36 F C -0.129 175.792 175.800 0.201 0.000 1.115 36 F CA -0.461 57.643 58.000 0.174 0.000 1.010 36 F CB 0.975 40.003 39.000 0.047 0.000 1.234 36 F HN 0.415 nan 8.300 nan 0.000 0.439 37 T N 2.481 117.128 114.554 0.154 0.000 2.897 37 T HA 0.180 4.531 4.350 0.001 0.000 0.294 37 T C 1.197 175.938 174.700 0.068 0.000 1.004 37 T CA 0.185 62.456 62.100 0.284 0.000 1.106 37 T CB 1.021 70.078 68.868 0.315 0.000 0.949 37 T HN 0.732 nan 8.240 nan 0.000 0.520 38 S N 2.924 118.722 115.700 0.163 0.000 2.496 38 S HA 0.167 4.637 4.470 0.001 0.000 0.224 38 S C 0.676 175.302 174.600 0.043 0.000 0.996 38 S CA 0.287 58.568 58.200 0.134 0.000 0.927 38 S CB -0.492 62.786 63.200 0.131 0.000 0.774 38 S HN 0.840 nan 8.310 nan 0.000 0.524 39 V N -0.752 119.167 119.914 0.008 0.000 2.962 39 V HA 0.959 5.080 4.120 0.001 0.000 0.313 39 V C -0.640 175.394 176.094 -0.100 0.000 1.099 39 V CA -0.355 61.924 62.300 -0.034 0.000 0.971 39 V CB 1.753 33.572 31.823 -0.007 0.000 1.028 39 V HN 0.503 nan 8.190 nan 0.000 0.430 40 S N 2.086 117.727 115.700 -0.098 0.000 2.625 40 S HA 0.622 5.093 4.470 0.001 0.000 0.271 40 S C 0.271 174.819 174.600 -0.087 0.000 1.161 40 S CA -0.726 57.404 58.200 -0.117 0.000 0.820 40 S CB 1.582 64.751 63.200 -0.051 0.000 1.137 40 S HN 0.793 nan 8.310 nan 0.000 0.470 41 L N 0.956 122.119 121.223 -0.101 0.000 2.156 41 L HA 0.133 4.474 4.340 0.001 0.000 0.208 41 L C 1.647 178.493 176.870 -0.041 0.000 1.095 41 L CA 1.344 56.141 54.840 -0.072 0.000 0.770 41 L CB -0.735 41.270 42.059 -0.091 0.000 0.914 41 L HN 0.984 nan 8.230 nan 0.000 0.439 42 T N -4.936 109.605 114.554 -0.021 0.000 2.844 42 T HA 0.225 4.576 4.350 0.001 0.000 0.274 42 T C 0.458 175.154 174.700 -0.006 0.000 0.991 42 T CA -0.662 61.435 62.100 -0.006 0.000 0.983 42 T CB 1.067 69.941 68.868 0.009 0.000 1.310 42 T HN 0.009 nan 8.240 nan 0.000 0.596 43 N N -0.286 118.412 118.700 -0.004 0.000 2.280 43 N HA 0.196 4.937 4.740 0.001 0.000 0.192 43 N C -0.123 175.378 175.510 -0.014 0.000 1.109 43 N CA -0.356 52.686 53.050 -0.014 0.000 0.855 43 N CB 0.324 38.805 38.487 -0.010 0.000 0.974 43 N HN 0.353 nan 8.380 nan 0.000 0.482 44 S N 0.586 116.293 115.700 0.012 0.000 2.573 44 S HA 0.040 4.511 4.470 0.001 0.000 0.277 44 S C 0.480 175.043 174.600 -0.061 0.000 1.346 44 S CA -0.098 58.116 58.200 0.023 0.000 1.034 44 S CB 0.836 64.103 63.200 0.111 0.000 0.879 44 S HN 0.108 nan 8.310 nan 0.000 0.528 45 T N 3.137 117.650 114.554 -0.068 0.000 2.817 45 T HA 0.165 4.516 4.350 0.001 0.000 0.295 45 T C 0.562 175.048 174.700 -0.357 0.000 0.958 45 T CA 0.048 62.065 62.100 -0.138 0.000 1.157 45 T CB -0.361 68.476 68.868 -0.053 0.000 0.898 45 T HN 0.332 nan 8.240 nan 0.000 0.536 46 I N 4.341 124.565 120.570 -0.576 0.000 2.648 46 I HA 0.187 4.357 4.170 0.001 0.000 0.284 46 I C 1.001 176.767 176.117 -0.586 0.000 1.153 46 I CA 0.284 60.898 61.300 -1.144 0.000 1.426 46 I CB 0.365 37.765 38.000 -1.001 0.000 1.381 46 I HN 0.421 nan 8.210 nan 0.000 0.571 47 R N 5.758 125.971 120.500 -0.478 0.000 2.744 47 R HA 0.567 4.908 4.340 0.001 0.000 0.279 47 R C -0.804 175.578 176.300 0.136 0.000 0.977 47 R CA -1.138 54.981 56.100 0.031 0.000 0.906 47 R CB 1.988 32.389 30.300 0.169 0.000 1.197 47 R HN 0.475 nan 8.270 nan 0.000 0.463 48 I N 1.681 122.442 120.570 0.320 0.000 2.845 48 I HA -0.106 4.064 4.170 0.001 0.000 0.296 48 I C 0.073 176.349 176.117 0.266 0.000 1.216 48 I CA 1.131 62.650 61.300 0.365 0.000 1.438 48 I CB 0.364 38.561 38.000 0.329 0.000 1.342 48 I HN 0.493 nan 8.210 nan 0.000 0.577 49 S N 7.172 123.027 115.700 0.259 0.000 2.542 49 S HA 0.534 5.005 4.470 0.001 0.000 0.293 49 S C -2.420 172.213 174.600 0.055 0.000 1.089 49 S CA -1.163 57.125 58.200 0.148 0.000 0.961 49 S CB 2.134 65.428 63.200 0.158 0.000 1.062 49 S HN 0.436 nan 8.310 nan 0.000 0.483 50 P HA 0.515 nan 4.420 nan 0.000 0.276 50 P C -1.311 175.973 177.300 -0.026 0.000 1.244 50 P CA -0.643 62.457 63.100 0.001 0.000 0.801 50 P CB 0.493 32.200 31.700 0.012 0.000 1.006 51 L N -1.287 119.918 121.223 -0.030 0.000 2.393 51 L HA 0.894 5.235 4.340 0.001 0.000 0.260 51 L C -0.820 176.007 176.870 -0.072 0.000 1.002 51 L CA -0.402 54.418 54.840 -0.033 0.000 0.818 51 L CB 1.805 43.837 42.059 -0.044 0.000 1.369 51 L HN 0.176 nan 8.230 nan 0.000 0.412 52 T N 0.757 115.251 114.554 -0.100 0.000 2.912 52 T HA 0.921 5.272 4.350 0.001 0.000 0.299 52 T C -0.335 174.134 174.700 -0.385 0.000 1.052 52 T CA -0.131 61.817 62.100 -0.254 0.000 0.996 52 T CB 1.796 70.538 68.868 -0.211 0.000 1.070 52 T HN 1.257 nan 8.240 nan 0.000 0.465 53 G N 0.914 109.204 108.800 -0.850 0.000 2.561 53 G HA2 0.622 4.583 3.960 0.001 0.000 0.310 53 G HA3 0.622 4.583 3.960 0.001 0.000 0.310 53 G C -2.535 171.626 174.900 -1.232 0.000 1.292 53 G CA -0.560 43.987 45.100 -0.921 0.000 0.811 53 G HN 0.527 nan 8.290 nan 0.000 0.482 54 Y N -0.051 119.960 120.300 -0.482 0.000 2.534 54 Y HA 0.580 5.131 4.550 0.001 0.000 0.345 54 Y C 0.044 176.176 175.900 0.387 0.000 1.031 54 Y CA -0.796 57.272 58.100 -0.053 0.000 1.022 54 Y CB 2.543 41.008 38.460 0.008 0.000 1.292 54 Y HN 0.770 nan 8.280 nan 0.000 0.459 55 Q N 0.973 121.156 119.800 0.638 0.000 2.377 55 Q HA 0.655 4.996 4.340 0.001 0.000 0.271 55 Q C -1.420 174.750 176.000 0.283 0.000 1.077 55 Q CA -1.560 54.532 55.803 0.481 0.000 0.820 55 Q CB 2.248 31.209 28.738 0.371 0.000 1.347 55 Q HN 0.311 nan 8.270 nan 0.000 0.444 56 K N 1.478 121.999 120.400 0.202 0.000 2.382 56 K HA 0.170 4.490 4.320 0.001 0.000 0.275 56 K C -0.509 176.154 176.600 0.105 0.000 1.009 56 K CA 0.198 56.556 56.287 0.118 0.000 0.970 56 K CB 0.427 32.972 32.500 0.075 0.000 0.934 56 K HN 0.621 nan 8.250 nan 0.000 0.479 57 L N 3.806 125.076 121.223 0.079 0.000 2.865 57 L HA 0.171 4.512 4.340 0.001 0.000 0.233 57 L C 0.148 177.044 176.870 0.042 0.000 1.320 57 L CA -0.392 54.485 54.840 0.061 0.000 1.225 57 L CB -0.615 41.480 42.059 0.059 0.000 1.542 57 L HN 0.747 nan 8.230 nan 0.000 0.432 58 T N -4.498 110.079 114.554 0.039 0.000 2.927 58 T HA 0.356 4.706 4.350 0.001 0.000 0.286 58 T C -0.130 174.582 174.700 0.021 0.000 1.040 58 T CA -0.856 61.260 62.100 0.027 0.000 1.010 58 T CB 1.987 70.869 68.868 0.023 0.000 1.177 58 T HN 0.181 nan 8.240 nan 0.000 0.546 59 E N 0.481 120.692 120.200 0.020 0.000 2.415 59 E HA 0.083 4.433 4.350 0.001 0.000 0.262 59 E C -0.536 176.060 176.600 -0.007 0.000 1.038 59 E CA -0.183 56.228 56.400 0.018 0.000 0.921 59 E CB 0.140 29.859 29.700 0.031 0.000 0.950 59 E HN 0.632 nan 8.360 nan 0.000 0.438 60 K N 1.866 122.247 120.400 -0.033 0.000 3.689 60 K HA -0.135 4.186 4.320 0.001 0.000 0.276 60 K C -2.364 174.141 176.600 -0.158 0.000 0.932 60 K CA 0.302 56.497 56.287 -0.154 0.000 0.758 60 K CB -1.194 31.199 32.500 -0.178 0.000 1.500 60 K HN 0.467 nan 8.250 nan 0.000 0.448 61 P HA -0.036 nan 4.420 nan 0.000 0.271 61 P C 0.179 177.512 177.300 0.056 0.000 1.216 61 P CA 0.088 63.201 63.100 0.021 0.000 0.771 61 P CB 0.826 32.571 31.700 0.076 0.000 0.864 62 T N 1.135 115.707 114.554 0.031 0.000 2.882 62 T HA 0.639 4.990 4.350 0.001 0.000 0.287 62 T C 0.030 174.819 174.700 0.148 0.000 1.014 62 T CA -0.266 61.816 62.100 -0.030 0.000 1.049 62 T CB 0.115 68.948 68.868 -0.058 0.000 1.001 62 T HN 0.458 nan 8.240 nan 0.000 0.525 63 F N -2.260 117.762 119.950 0.120 0.000 2.741 63 F HA 0.830 5.358 4.527 0.001 0.000 0.313 63 F C -0.493 175.457 175.800 0.251 0.000 1.153 63 F CA -1.241 56.905 58.000 0.242 0.000 0.931 63 F CB 1.131 40.308 39.000 0.294 0.000 1.335 63 F HN 0.973 nan 8.300 nan 0.000 0.460 64 G N 0.413 109.542 108.800 0.548 0.000 2.718 64 G HA2 0.727 4.688 3.960 0.001 0.000 0.295 64 G HA3 0.727 4.688 3.960 0.001 0.000 0.295 64 G C -2.186 172.986 174.900 0.453 0.000 1.421 64 G CA -0.806 44.511 45.100 0.361 0.000 0.902 64 G HN 1.321 nan 8.290 nan 0.000 0.501 65 F N -1.325 118.787 119.950 0.272 0.000 2.686 65 F HA 0.855 5.383 4.527 0.001 0.000 0.311 65 F C -0.644 175.241 175.800 0.143 0.000 1.128 65 F CA -1.234 56.818 58.000 0.086 0.000 0.946 65 F CB 1.503 40.544 39.000 0.069 0.000 1.336 65 F HN 0.466 nan 8.300 nan 0.000 0.457 66 T N 1.774 116.464 114.554 0.226 0.000 2.829 66 T HA 0.641 4.992 4.350 0.001 0.000 0.280 66 T C -1.065 173.708 174.700 0.122 0.000 0.999 66 T CA -0.673 61.495 62.100 0.114 0.000 0.983 66 T CB 1.884 70.753 68.868 0.001 0.000 0.968 66 T HN 0.585 nan 8.240 nan 0.000 0.446 67 V N 3.347 123.257 119.914 -0.007 0.000 2.398 67 V HA 0.269 4.390 4.120 0.001 0.000 0.286 67 V C -0.251 175.552 176.094 -0.485 0.000 1.026 67 V CA -0.779 61.319 62.300 -0.337 0.000 0.868 67 V CB 1.025 32.375 31.823 -0.787 0.000 0.982 67 V HN 0.834 nan 8.190 nan 0.000 0.443 68 H N 4.801 123.627 119.070 -0.406 0.000 2.788 68 H HA 0.275 4.832 4.556 0.001 0.000 0.254 68 H C -0.578 174.611 175.328 -0.233 0.000 1.541 68 H CA -1.772 54.120 56.048 -0.261 0.000 1.295 68 H CB -0.174 29.512 29.762 -0.128 0.000 1.592 68 H HN 0.622 nan 8.280 nan 0.000 0.545 69 W N 3.358 124.646 121.300 -0.020 0.000 2.385 69 W HA 0.167 4.829 4.660 0.002 0.000 0.336 69 W C 1.159 177.468 176.519 -0.351 0.000 1.351 69 W CA 0.068 57.248 57.345 -0.275 0.000 1.295 69 W CB 0.616 29.735 29.460 -0.569 0.000 1.239 69 W HN 0.700 nan 8.180 nan 0.000 0.565 70 A N 3.776 126.614 122.820 0.030 0.000 2.208 70 A HA 0.036 4.356 4.320 0.001 0.000 0.209 70 A C 0.962 178.612 177.584 0.108 0.000 1.161 70 A CA 0.532 52.587 52.037 0.029 0.000 0.782 70 A CB -0.731 18.347 19.000 0.129 0.000 0.816 70 A HN 0.760 nan 8.150 nan 0.000 0.477 71 F N -1.885 118.115 119.950 0.083 0.000 2.781 71 F HA 0.449 4.977 4.527 0.001 0.000 0.322 71 F C 0.233 176.044 175.800 0.019 0.000 1.108 71 F CA -0.088 57.933 58.000 0.035 0.000 1.179 71 F CB -0.236 38.770 39.000 0.010 0.000 1.072 71 F HN 0.108 nan 8.300 nan 0.000 0.545 72 S N -1.135 114.357 115.700 -0.346 0.000 2.656 72 S HA 0.371 4.842 4.470 0.001 0.000 0.273 72 S C -0.736 173.795 174.600 -0.115 0.000 1.168 72 S CA -0.662 57.408 58.200 -0.216 0.000 0.817 72 S CB 1.487 64.477 63.200 -0.349 0.000 1.146 72 S HN -0.002 nan 8.310 nan 0.000 0.475 73 D N 1.312 121.677 120.400 -0.059 0.000 2.336 73 D HA 0.320 4.961 4.640 0.001 0.000 0.228 73 D C 0.055 176.366 176.300 0.018 0.000 1.120 73 D CA 0.200 54.198 54.000 -0.003 0.000 0.839 73 D CB 0.249 41.048 40.800 -0.003 0.000 0.932 73 D HN 0.397 nan 8.370 nan 0.000 0.509 74 S N 0.194 115.902 115.700 0.014 0.000 2.652 74 S HA 0.445 4.915 4.470 0.001 0.000 0.270 74 S C 0.255 175.024 174.600 0.283 0.000 1.243 74 S CA -0.461 57.788 58.200 0.081 0.000 0.999 74 S CB 1.573 64.744 63.200 -0.049 0.000 0.973 74 S HN 0.032 nan 8.310 nan 0.000 0.544 75 I N 1.436 122.148 120.570 0.236 0.000 2.686 75 I HA 0.397 4.567 4.170 0.001 0.000 0.295 75 I C -0.379 175.849 176.117 0.185 0.000 1.114 75 I CA -0.318 61.089 61.300 0.178 0.000 1.038 75 I CB 2.081 40.100 38.000 0.033 0.000 1.238 75 I HN 0.522 nan 8.210 nan 0.000 0.420 76 T N 4.787 119.409 114.554 0.115 0.000 2.876 76 T HA 0.652 5.003 4.350 0.001 0.000 0.289 76 T C -0.371 174.234 174.700 -0.158 0.000 1.014 76 T CA -0.580 61.481 62.100 -0.064 0.000 0.986 76 T CB 2.448 71.204 68.868 -0.188 0.000 1.021 76 T HN 0.436 nan 8.240 nan 0.000 0.458 77 V N -0.223 119.556 119.914 -0.226 0.000 2.628 77 V HA 0.764 4.885 4.120 0.001 0.000 0.306 77 V C -1.160 174.798 176.094 -0.227 0.000 1.045 77 V CA -0.998 61.226 62.300 -0.127 0.000 0.905 77 V CB 1.944 33.729 31.823 -0.063 0.000 0.997 77 V HN 0.874 nan 8.190 nan 0.000 0.436 78 W N 1.174 122.226 121.300 -0.412 0.000 2.761 78 W HA 0.699 5.360 4.660 0.001 0.000 0.340 78 W C -0.401 175.967 176.519 -0.251 0.000 1.072 78 W CA -0.467 56.695 57.345 -0.304 0.000 1.215 78 W CB 2.584 31.706 29.460 -0.564 0.000 1.420 78 W HN 0.772 nan 8.180 nan 0.000 0.519 79 T N 0.550 115.163 114.554 0.098 0.000 2.912 79 T HA 0.769 5.119 4.350 0.001 0.000 0.299 79 T C -0.338 174.248 174.700 -0.191 0.000 1.052 79 T CA -0.028 62.028 62.100 -0.074 0.000 0.996 79 T CB 1.687 70.514 68.868 -0.070 0.000 1.070 79 T HN 0.739 nan 8.240 nan 0.000 0.465 80 G N 1.882 110.264 108.800 -0.698 0.000 2.494 80 G HA2 0.570 4.531 3.960 0.001 0.000 0.308 80 G HA3 0.570 4.531 3.960 0.001 0.000 0.308 80 G C -1.959 172.448 174.900 -0.821 0.000 1.263 80 G CA -0.522 44.243 45.100 -0.559 0.000 0.840 80 G HN 0.794 nan 8.290 nan 0.000 0.479 81 Q N -1.368 118.276 119.800 -0.260 0.000 2.379 81 Q HA 0.533 4.874 4.340 0.001 0.000 0.278 81 Q C -1.399 174.612 176.000 0.019 0.000 1.068 81 Q CA -0.709 55.002 55.803 -0.153 0.000 0.816 81 Q CB 2.700 31.307 28.738 -0.218 0.000 1.387 81 Q HN 0.804 nan 8.270 nan 0.000 0.413 82 c N 3.828 122.385 118.600 -0.071 0.000 2.350 82 c HA 0.789 5.360 4.570 0.001 0.000 0.348 82 c C -1.126 172.729 174.090 -0.391 0.000 1.260 82 c CA -0.208 56.074 56.329 -0.078 0.000 1.966 82 c CB -0.681 41.822 42.510 -0.012 0.000 2.380 82 c HN 0.725 nan 8.230 nan 0.000 0.535 83 F N 3.758 123.800 119.950 0.154 0.000 2.620 83 F HA 0.630 5.158 4.527 0.001 0.000 0.320 83 F C -0.193 175.682 175.800 0.126 0.000 1.069 83 F CA -0.898 57.189 58.000 0.145 0.000 0.953 83 F CB 1.136 40.248 39.000 0.187 0.000 1.322 83 F HN 0.249 nan 8.300 nan 0.000 0.479 84 L N 2.604 124.018 121.223 0.320 0.000 2.275 84 L HA 0.360 4.701 4.340 0.001 0.000 0.288 84 L C -0.057 176.934 176.870 0.200 0.000 1.046 84 L CA -0.883 54.087 54.840 0.215 0.000 0.805 84 L CB 0.912 43.062 42.059 0.152 0.000 1.193 84 L HN 0.681 nan 8.230 nan 0.000 0.426 85 N N 2.123 120.922 118.700 0.165 0.000 2.290 85 N HA 0.001 4.742 4.740 0.001 0.000 0.269 85 N C 0.627 176.192 175.510 0.093 0.000 1.295 85 N CA -0.240 52.887 53.050 0.129 0.000 0.932 85 N CB 0.283 38.843 38.487 0.120 0.000 1.128 85 N HN 0.551 nan 8.380 nan 0.000 0.532 86 E N -0.438 119.805 120.200 0.072 0.000 2.097 86 E HA -0.208 4.143 4.350 0.001 0.000 0.196 86 E C 1.155 177.785 176.600 0.050 0.000 1.000 86 E CA 1.471 57.904 56.400 0.054 0.000 0.804 86 E CB -0.241 29.485 29.700 0.043 0.000 0.740 86 E HN 0.539 nan 8.360 nan 0.000 0.454 87 K N -0.452 119.979 120.400 0.052 0.000 2.486 87 K HA 0.048 4.369 4.320 0.001 0.000 0.194 87 K C 1.055 177.682 176.600 0.046 0.000 1.033 87 K CA 0.643 56.956 56.287 0.044 0.000 1.004 87 K CB 0.272 32.796 32.500 0.041 0.000 0.798 87 K HN 0.291 nan 8.250 nan 0.000 0.495 88 G N 1.179 110.015 108.800 0.059 0.000 2.137 88 G HA2 -0.287 3.674 3.960 0.001 0.000 0.237 88 G HA3 -0.287 3.674 3.960 0.001 0.000 0.237 88 G C -0.621 174.318 174.900 0.065 0.000 1.002 88 G CA -0.110 45.027 45.100 0.062 0.000 0.702 88 G HN 0.371 nan 8.290 nan 0.000 0.515 89 E N 0.417 120.661 120.200 0.074 0.000 2.266 89 E HA 0.457 4.808 4.350 0.001 0.000 0.277 89 E C 0.171 176.846 176.600 0.124 0.000 1.018 89 E CA -0.608 55.839 56.400 0.077 0.000 0.840 89 E CB 1.033 30.773 29.700 0.067 0.000 1.082 89 E HN 0.526 nan 8.360 nan 0.000 0.395 90 E N 1.828 122.114 120.200 0.144 0.000 2.360 90 E HA 0.265 4.616 4.350 0.001 0.000 0.269 90 E C -0.565 176.224 176.600 0.315 0.000 1.022 90 E CA 0.159 56.706 56.400 0.245 0.000 0.887 90 E CB 0.872 30.773 29.700 0.334 0.000 0.990 90 E HN 0.323 nan 8.360 nan 0.000 0.426 91 I N 3.211 123.936 120.570 0.259 0.000 2.607 91 I HA 0.235 4.405 4.170 0.001 0.000 0.290 91 I C -1.669 174.481 176.117 0.056 0.000 1.129 91 I CA -0.713 60.680 61.300 0.155 0.000 1.042 91 I CB 0.959 38.970 38.000 0.019 0.000 1.242 91 I HN 0.413 nan 8.210 nan 0.000 0.421 92 L N 7.148 128.382 121.223 0.018 0.000 2.265 92 L HA 0.478 4.819 4.340 0.001 0.000 0.289 92 L C -0.632 176.365 176.870 0.211 0.000 1.033 92 L CA -0.741 54.159 54.840 0.101 0.000 0.814 92 L CB 0.726 42.749 42.059 -0.060 0.000 1.203 92 L HN 0.485 nan 8.230 nan 0.000 0.423 93 H N 2.474 121.788 119.070 0.407 0.000 2.552 93 H HA 0.423 4.980 4.556 0.001 0.000 0.311 93 H C 0.046 175.572 175.328 0.330 0.000 1.071 93 H CA -0.132 56.127 56.048 0.351 0.000 1.307 93 H CB 1.681 31.641 29.762 0.330 0.000 1.416 93 H HN 0.625 nan 8.280 nan 0.000 0.464 94 T N 1.046 115.891 114.554 0.485 0.000 2.896 94 T HA 0.596 4.947 4.350 0.001 0.000 0.297 94 T C -0.248 174.661 174.700 0.347 0.000 1.108 94 T CA -1.075 61.295 62.100 0.449 0.000 1.004 94 T CB 1.962 71.289 68.868 0.765 0.000 1.159 94 T HN 0.237 nan 8.240 nan 0.000 0.499 95 M N 2.254 121.987 119.600 0.223 0.000 2.602 95 M HA 0.586 5.067 4.480 0.001 0.000 0.312 95 M C -1.024 175.306 176.300 0.050 0.000 1.181 95 M CA -0.753 54.572 55.300 0.042 0.000 0.910 95 M CB 2.178 34.739 32.600 -0.064 0.000 1.723 95 M HN 0.931 nan 8.290 nan 0.000 0.459 96 W N 2.040 123.239 121.300 -0.168 0.000 2.962 96 W HA 0.789 5.450 4.660 0.001 0.000 0.341 96 W C -2.499 173.829 176.519 -0.318 0.000 1.155 96 W CA -0.970 56.108 57.345 -0.446 0.000 1.165 96 W CB 1.007 29.861 29.460 -1.011 0.000 1.435 96 W HN 0.511 nan 8.180 nan 0.000 0.546 97 L N 3.641 124.883 121.223 0.033 0.000 2.356 97 L HA 0.416 4.757 4.340 0.001 0.000 0.277 97 L C -0.861 176.081 176.870 0.120 0.000 0.996 97 L CA -1.046 53.832 54.840 0.064 0.000 0.822 97 L CB 1.903 43.944 42.059 -0.029 0.000 1.256 97 L HN 0.293 nan 8.230 nan 0.000 0.413 98 L N 4.290 125.652 121.223 0.233 0.000 2.294 98 L HA 0.523 4.863 4.340 0.001 0.000 0.283 98 L C -0.294 176.612 176.870 0.061 0.000 1.015 98 L CA -0.393 54.509 54.840 0.103 0.000 0.831 98 L CB 1.122 43.227 42.059 0.077 0.000 1.217 98 L HN 0.514 nan 8.230 nan 0.000 0.420 99 R N 3.204 123.725 120.500 0.035 0.000 2.221 99 R HA 0.605 4.946 4.340 0.001 0.000 0.327 99 R C -0.737 175.563 176.300 -0.000 0.000 1.033 99 R CA 0.111 56.218 56.100 0.011 0.000 0.887 99 R CB 0.847 31.151 30.300 0.006 0.000 1.057 99 R HN 0.757 nan 8.270 nan 0.000 0.455 100 S N 1.912 117.595 115.700 -0.029 0.000 2.578 100 S HA 0.276 4.747 4.470 0.001 0.000 0.283 100 S C -0.726 173.847 174.600 -0.046 0.000 1.195 100 S CA -0.597 57.575 58.200 -0.047 0.000 1.050 100 S CB 1.499 64.658 63.200 -0.068 0.000 1.012 100 S HN 0.663 nan 8.310 nan 0.000 0.511 101 S N 2.757 118.433 115.700 -0.041 0.000 2.481 101 S HA 0.178 4.648 4.470 0.001 0.000 0.276 101 S C -0.430 174.140 174.600 -0.049 0.000 1.247 101 S CA -0.614 57.565 58.200 -0.036 0.000 1.053 101 S CB -0.017 63.169 63.200 -0.023 0.000 0.925 101 S HN 0.521 nan 8.310 nan 0.000 0.491 102 Q N 3.230 122.998 119.800 -0.054 0.000 2.222 102 Q HA 0.309 4.650 4.340 0.001 0.000 0.252 102 Q C 1.100 177.075 176.000 -0.041 0.000 0.926 102 Q CA -0.609 55.155 55.803 -0.064 0.000 0.899 102 Q CB 0.989 29.674 28.738 -0.089 0.000 1.250 102 Q HN 0.737 nan 8.270 nan 0.000 0.441 103 E N 1.170 121.347 120.200 -0.039 0.000 2.152 103 E HA -0.077 4.274 4.350 0.001 0.000 0.192 103 E C -0.032 176.560 176.600 -0.015 0.000 0.983 103 E CA 1.002 57.389 56.400 -0.023 0.000 0.818 103 E CB 0.312 30.000 29.700 -0.020 0.000 0.758 103 E HN 0.493 nan 8.360 nan 0.000 0.467 104 K N -0.036 120.354 120.400 -0.016 0.000 2.502 104 K HA 0.319 4.640 4.320 0.001 0.000 0.257 104 K C 0.283 176.885 176.600 0.003 0.000 0.938 104 K CA -0.608 55.678 56.287 -0.001 0.000 0.819 104 K CB 2.107 34.612 32.500 0.008 0.000 1.333 104 K HN -0.279 nan 8.250 nan 0.000 0.434 105 E N 1.012 121.220 120.200 0.014 0.000 2.187 105 E HA -0.287 4.064 4.350 0.001 0.000 0.199 105 E C 0.967 177.602 176.600 0.058 0.000 1.004 105 E CA 1.895 58.312 56.400 0.028 0.000 0.813 105 E CB 0.145 29.862 29.700 0.027 0.000 0.736 105 E HN 0.601 nan 8.360 nan 0.000 0.468 106 Q N 0.382 120.222 119.800 0.066 0.000 2.297 106 Q HA -0.131 4.210 4.340 0.001 0.000 0.208 106 Q C 0.839 176.955 176.000 0.194 0.000 0.981 106 Q CA 1.339 57.212 55.803 0.117 0.000 0.876 106 Q CB 0.177 28.972 28.738 0.094 0.000 0.921 106 Q HN 0.259 nan 8.270 nan 0.000 0.446 107 D N -1.444 118.997 120.400 0.070 0.000 2.363 107 D HA 0.023 4.664 4.640 0.001 0.000 0.214 107 D C 0.856 177.017 176.300 -0.232 0.000 1.093 107 D CA 0.003 53.941 54.000 -0.103 0.000 0.837 107 D CB -0.106 40.609 40.800 -0.142 0.000 0.948 107 D HN 0.199 nan 8.370 nan 0.000 0.507 108 N N 1.091 119.772 118.700 -0.031 0.000 2.137 108 N HA -0.185 4.556 4.740 0.001 0.000 0.190 108 N C 1.851 177.337 175.510 -0.040 0.000 1.017 108 N CA 1.446 54.480 53.050 -0.027 0.000 0.859 108 N CB -0.198 38.317 38.487 0.047 0.000 1.002 108 N HN 0.351 nan 8.380 nan 0.000 0.428 109 W N 0.296 121.592 121.300 -0.007 0.000 2.387 109 W HA -0.066 4.594 4.660 0.001 0.000 0.272 109 W C 1.156 177.671 176.519 -0.008 0.000 1.224 109 W CA 1.414 58.754 57.345 -0.009 0.000 1.210 109 W CB -1.596 27.859 29.460 -0.009 0.000 1.125 109 W HN 0.161 nan 8.180 nan 0.000 0.572 110 T N -2.135 111.892 114.554 -0.877 0.000 3.129 110 T HA 0.248 4.598 4.350 0.001 0.000 0.251 110 T C 1.762 176.252 174.700 -0.351 0.000 1.117 110 T CA 0.862 62.464 62.100 -0.830 0.000 1.034 110 T CB -0.330 67.900 68.868 -1.063 0.000 0.968 110 T HN 0.145 nan 8.240 nan 0.000 0.526 111 G N 0.631 109.299 108.800 -0.220 0.000 3.042 111 G HA2 0.301 4.262 3.960 0.001 0.000 0.212 111 G HA3 0.301 4.262 3.960 0.001 0.000 0.212 111 G C 0.136 174.996 174.900 -0.067 0.000 1.166 111 G CA -0.145 44.876 45.100 -0.132 0.000 0.767 111 G HN 0.525 nan 8.290 nan 0.000 0.546 112 T N 0.770 115.296 114.554 -0.047 0.000 2.847 112 T HA 0.517 4.868 4.350 0.001 0.000 0.291 112 T C -0.231 174.470 174.700 0.001 0.000 0.998 112 T CA -0.586 61.508 62.100 -0.011 0.000 0.967 112 T CB 2.127 70.991 68.868 -0.007 0.000 0.954 112 T HN 0.107 nan 8.240 nan 0.000 0.441 113 R N 1.267 121.794 120.500 0.045 0.000 2.643 113 R HA 0.840 5.180 4.340 0.001 0.000 0.272 113 R C -0.863 175.430 176.300 -0.012 0.000 0.995 113 R CA -0.872 55.268 56.100 0.066 0.000 1.032 113 R CB 1.895 32.318 30.300 0.204 0.000 1.126 113 R HN 0.391 nan 8.270 nan 0.000 0.505 114 V N 0.490 120.240 119.914 -0.273 0.000 2.962 114 V HA 0.916 5.037 4.120 0.001 0.000 0.313 114 V C -0.640 174.702 176.094 -1.253 0.000 1.099 114 V CA -0.147 61.745 62.300 -0.680 0.000 0.971 114 V CB 2.050 33.645 31.823 -0.378 0.000 1.028 114 V HN 0.945 nan 8.190 nan 0.000 0.430 115 G N 2.869 110.512 108.800 -1.928 0.000 2.495 115 G HA2 0.788 4.749 3.960 0.001 0.000 0.294 115 G HA3 0.788 4.749 3.960 0.001 0.000 0.294 115 G C -1.370 172.838 174.900 -1.155 0.000 1.397 115 G CA -0.120 44.109 45.100 -1.452 0.000 0.790 115 G HN 1.404 nan 8.290 nan 0.000 0.486 116 A N -0.478 122.134 122.820 -0.346 0.000 2.320 116 A HA 0.867 5.188 4.320 0.001 0.000 0.334 116 A C -0.247 177.565 177.584 0.379 0.000 1.147 116 A CA -0.723 51.320 52.037 0.011 0.000 0.820 116 A CB 1.082 20.111 19.000 0.049 0.000 1.218 116 A HN 0.680 nan 8.150 nan 0.000 0.482 117 N N -0.501 118.500 118.700 0.501 0.000 2.229 117 N HA 0.591 5.332 4.740 0.001 0.000 0.298 117 N C -1.554 174.101 175.510 0.242 0.000 1.114 117 N CA -0.538 52.742 53.050 0.382 0.000 0.776 117 N CB 2.370 41.147 38.487 0.484 0.000 1.501 117 N HN 0.545 nan 8.380 nan 0.000 0.474 118 T N 1.775 116.345 114.554 0.027 0.000 2.815 118 T HA 0.427 4.778 4.350 0.001 0.000 0.289 118 T C -1.017 173.626 174.700 -0.095 0.000 1.000 118 T CA -0.357 61.787 62.100 0.073 0.000 0.958 118 T CB 0.217 69.161 68.868 0.127 0.000 0.944 118 T HN 0.202 nan 8.240 nan 0.000 0.442 119 F N 2.528 122.560 119.950 0.137 0.000 2.443 119 F HA 0.642 5.170 4.527 0.001 0.000 0.335 119 F C 1.158 177.108 175.800 0.249 0.000 1.104 119 F CA -0.614 57.478 58.000 0.154 0.000 1.013 119 F CB 1.871 40.871 39.000 0.001 0.000 1.136 119 F HN 0.543 nan 8.300 nan 0.000 0.470 120 T N -0.179 114.681 114.554 0.511 0.000 2.865 120 T HA 0.590 4.941 4.350 0.001 0.000 0.294 120 T C -0.363 174.539 174.700 0.336 0.000 1.119 120 T CA -1.400 60.965 62.100 0.442 0.000 1.007 120 T CB 1.546 70.543 68.868 0.214 0.000 1.225 120 T HN 0.266 nan 8.240 nan 0.000 0.515 121 R N 0.374 120.904 120.500 0.051 0.000 2.641 121 R HA 0.376 4.717 4.340 0.001 0.000 0.269 121 R C -0.421 175.834 176.300 -0.075 0.000 1.074 121 R CA -0.914 55.072 56.100 -0.191 0.000 1.133 121 R CB -0.183 29.938 30.300 -0.299 0.000 1.029 121 R HN 0.486 nan 8.270 nan 0.000 0.488 122 L N 0.978 122.135 121.223 -0.111 0.000 2.462 122 L HA 0.070 4.411 4.340 0.001 0.000 0.272 122 L C 1.230 178.063 176.870 -0.063 0.000 1.166 122 L CA 0.717 55.518 54.840 -0.064 0.000 0.880 122 L CB 0.270 42.282 42.059 -0.080 0.000 1.142 122 L HN 0.580 nan 8.230 nan 0.000 0.473 123 S N 0.000 115.680 115.700 -0.034 0.000 2.498 123 S HA 0.000 4.471 4.470 0.001 0.000 0.327 123 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 123 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517