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 2qow_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.337 176.300 0.061 0.000 1.140 8 M CA 0.000 55.343 55.300 0.072 0.000 0.988 8 M CB 0.000 32.630 32.600 0.050 0.000 1.302 9 L N 1.116 122.369 121.223 0.051 0.000 3.767 9 L HA -0.462 3.878 4.340 0.000 0.000 0.053 9 L C 1.659 178.570 176.870 0.069 0.000 4.094 9 L CA 3.196 58.065 54.840 0.048 0.000 0.974 9 L CB -1.025 41.053 42.059 0.032 0.000 3.354 9 L HN 1.012 nan 8.230 nan 0.000 0.769 10 K N -0.236 120.197 120.400 0.055 0.000 2.228 10 K HA -0.171 4.149 4.320 0.000 0.000 0.205 10 K C 1.860 178.539 176.600 0.131 0.000 1.045 10 K CA 1.647 57.972 56.287 0.064 0.000 0.931 10 K CB -0.439 32.068 32.500 0.011 0.000 0.727 10 K HN 0.666 nan 8.250 nan 0.000 0.458 11 A N 0.633 123.546 122.820 0.155 0.000 2.015 11 A HA -0.034 4.286 4.320 0.000 0.000 0.219 11 A C 2.251 179.998 177.584 0.272 0.000 1.163 11 A CA 1.575 53.792 52.037 0.299 0.000 0.646 11 A CB -0.659 18.499 19.000 0.263 0.000 0.806 11 A HN 0.407 nan 8.150 nan 0.000 0.448 12 G N -0.991 107.910 108.800 0.169 0.000 2.920 12 G HA2 0.187 4.147 3.960 0.000 0.000 0.208 12 G HA3 0.187 4.147 3.960 0.000 0.000 0.208 12 G C 0.895 175.924 174.900 0.214 0.000 1.159 12 G CA 0.869 46.056 45.100 0.145 0.000 0.784 12 G HN 0.327 nan 8.290 nan 0.000 0.535 13 V N 1.176 121.229 119.914 0.232 0.000 3.646 13 V HA 0.086 4.207 4.120 0.000 0.000 0.277 13 V C 1.480 177.753 176.094 0.298 0.000 1.274 13 V CA 1.202 63.647 62.300 0.242 0.000 1.164 13 V CB -0.921 31.000 31.823 0.163 0.000 0.926 13 V HN 0.769 nan 8.190 nan 0.000 0.442 14 H N -1.510 117.659 119.070 0.166 0.000 3.650 14 H HA 0.052 4.608 4.556 0.000 0.000 0.260 14 H C 1.491 176.626 175.328 -0.322 0.000 1.194 14 H CA 0.348 56.343 56.048 -0.088 0.000 1.135 14 H CB -0.362 29.376 29.762 -0.041 0.000 1.612 14 H HN 0.314 nan 8.280 nan 0.000 0.703 15 F N 2.428 122.124 119.950 -0.424 0.000 2.757 15 F HA -0.341 4.186 4.527 0.000 0.000 0.262 15 F C 0.906 176.519 175.800 -0.311 0.000 1.308 15 F CA 1.770 59.560 58.000 -0.350 0.000 1.654 15 F CB -1.597 37.335 39.000 -0.113 0.000 0.685 15 F HN 0.345 nan 8.300 nan 0.000 0.485 16 G N -1.522 107.006 108.800 -0.452 0.000 2.798 16 G HA2 0.557 4.517 3.960 0.000 0.000 0.286 16 G HA3 0.557 4.517 3.960 0.000 0.000 0.286 16 G C -2.265 172.515 174.900 -0.201 0.000 1.389 16 G CA -0.103 44.900 45.100 -0.162 0.000 0.894 16 G HN 1.022 nan 8.290 nan 0.000 0.488 17 H N -1.161 117.855 119.070 -0.091 0.000 2.990 17 H HA 0.606 5.162 4.556 0.000 0.000 0.336 17 H C -0.837 174.497 175.328 0.010 0.000 1.306 17 H CA -0.376 55.635 56.048 -0.062 0.000 1.118 17 H CB 1.775 31.496 29.762 -0.069 0.000 1.856 17 H HN 0.615 nan 8.280 nan 0.000 0.538 18 Q N 0.102 119.555 119.800 -0.578 0.000 3.050 18 Q HA -0.156 4.184 4.340 0.000 0.000 0.074 18 Q C 0.726 176.607 176.000 -0.199 0.000 1.613 18 Q CA 1.193 56.711 55.803 -0.475 0.000 0.348 18 Q CB -0.692 27.803 28.738 -0.405 0.000 0.599 18 Q HN 0.983 nan 8.270 nan 0.000 0.321 19 T N 2.025 116.423 114.554 -0.260 0.000 2.564 19 T HA -0.107 4.243 4.350 0.000 0.000 0.259 19 T C 1.073 175.741 174.700 -0.053 0.000 1.087 19 T CA 1.951 63.948 62.100 -0.172 0.000 1.184 19 T CB 0.158 68.855 68.868 -0.285 0.000 0.864 19 T HN 0.549 nan 8.240 nan 0.000 0.403 20 R N -1.719 118.636 120.500 -0.242 0.000 2.582 20 R HA 0.152 4.492 4.340 0.000 0.000 0.285 20 R C 1.999 178.295 176.300 -0.007 0.000 0.940 20 R CA 0.035 56.096 56.100 -0.064 0.000 1.072 20 R CB -0.069 30.242 30.300 0.018 0.000 1.527 20 R HN 0.427 nan 8.270 nan 0.000 0.538 21 Y N 1.846 122.171 120.300 0.042 0.000 2.241 21 Y HA -0.272 4.278 4.550 0.000 0.000 0.286 21 Y C 1.695 177.756 175.900 0.267 0.000 1.166 21 Y CA 0.613 58.783 58.100 0.115 0.000 1.203 21 Y CB -1.126 37.355 38.460 0.035 0.000 0.977 21 Y HN 0.232 nan 8.280 nan 0.000 0.529 22 W N 1.957 123.161 121.300 -0.159 0.000 1.904 22 W HA -0.364 4.296 4.660 0.000 0.000 0.198 22 W C 0.052 176.513 176.519 -0.095 0.000 0.789 22 W CA 0.714 57.907 57.345 -0.252 0.000 1.692 22 W CB -1.253 27.848 29.460 -0.599 0.000 1.429 22 W HN 0.428 nan 8.180 nan 0.000 0.681 23 N N 0.850 119.054 118.700 -0.825 0.000 3.270 23 N HA 0.099 4.839 4.740 0.000 0.000 0.227 23 N C -2.513 172.283 175.510 -1.189 0.000 1.071 23 N CA -0.367 52.139 53.050 -0.907 0.000 1.073 23 N CB 1.201 39.474 38.487 -0.357 0.000 1.633 23 N HN -0.093 nan 8.380 nan 0.000 0.664 24 P HA -0.162 nan 4.420 nan 0.000 0.216 24 P C 0.714 177.753 177.300 -0.434 0.000 1.154 24 P CA 1.761 64.326 63.100 -0.892 0.000 0.865 24 P CB 0.189 31.603 31.700 -0.477 0.000 0.789 25 K N -1.571 118.649 120.400 -0.300 0.000 2.520 25 K HA -0.060 4.260 4.320 0.000 0.000 0.197 25 K C 0.808 177.393 176.600 -0.025 0.000 1.043 25 K CA 0.760 56.968 56.287 -0.131 0.000 0.944 25 K CB -0.255 32.191 32.500 -0.089 0.000 0.770 25 K HN 0.182 nan 8.250 nan 0.000 0.480 26 M N 0.634 120.192 119.600 -0.070 0.000 3.043 26 M HA 0.078 4.559 4.480 0.000 0.000 0.309 26 M C 0.861 177.227 176.300 0.111 0.000 1.202 26 M CA 0.151 55.553 55.300 0.170 0.000 0.869 26 M CB 0.880 33.577 32.600 0.162 0.000 1.327 26 M HN -0.032 nan 8.290 nan 0.000 0.524 27 K N 1.555 121.909 120.400 -0.077 0.000 2.121 27 K HA 0.129 4.449 4.320 0.000 0.000 0.203 27 K C -1.266 175.224 176.600 -0.184 0.000 1.041 27 K CA 0.809 57.095 56.287 -0.001 0.000 0.969 27 K CB -0.580 31.929 32.500 0.015 0.000 0.799 27 K HN 0.089 nan 8.250 nan 0.000 0.456 28 P HA -0.042 nan 4.420 nan 0.000 0.250 28 P C -0.270 176.638 177.300 -0.654 0.000 1.239 28 P CA 0.809 63.529 63.100 -0.633 0.000 0.756 28 P CB -0.240 30.988 31.700 -0.787 0.000 1.013 29 F N -2.506 117.490 119.950 0.076 0.000 2.781 29 F HA 0.323 4.850 4.527 0.000 0.000 0.322 29 F C 0.715 176.585 175.800 0.118 0.000 1.108 29 F CA -0.746 57.296 58.000 0.070 0.000 1.179 29 F CB 0.037 39.060 39.000 0.039 0.000 1.072 29 F HN -0.220 nan 8.300 nan 0.000 0.545 30 I N 0.458 121.174 120.570 0.242 0.000 2.355 30 I HA 0.129 4.299 4.170 0.000 0.000 0.288 30 I C 0.731 176.992 176.117 0.240 0.000 0.999 30 I CA -0.736 60.720 61.300 0.260 0.000 1.163 30 I CB 1.555 39.733 38.000 0.297 0.000 1.316 30 I HN -0.024 nan 8.210 nan 0.000 0.454 31 F N 5.706 125.706 119.950 0.084 0.000 2.051 31 F HA 0.142 4.669 4.527 0.000 0.000 0.296 31 F C 1.162 176.976 175.800 0.024 0.000 1.122 31 F CA 1.136 59.166 58.000 0.049 0.000 1.201 31 F CB 0.060 39.088 39.000 0.047 0.000 0.978 31 F HN 0.425 nan 8.300 nan 0.000 0.472 32 G N -0.737 108.058 108.800 -0.008 0.000 2.219 32 G HA2 0.494 4.455 3.960 0.000 0.000 0.304 32 G HA3 0.494 4.455 3.960 0.000 0.000 0.304 32 G C -1.192 173.652 174.900 -0.093 0.000 1.712 32 G CA -0.494 44.503 45.100 -0.172 0.000 0.905 32 G HN 0.466 nan 8.290 nan 0.000 0.706 33 A N 1.805 124.516 122.820 -0.181 0.000 2.364 33 A HA 0.895 5.215 4.320 0.000 0.000 0.258 33 A C 0.860 178.367 177.584 -0.128 0.000 1.131 33 A CA 0.585 52.508 52.037 -0.190 0.000 0.800 33 A CB 0.322 19.052 19.000 -0.451 0.000 1.086 33 A HN 1.854 nan 8.150 nan 0.000 0.508 34 R N -0.104 120.337 120.500 -0.098 0.000 3.072 34 R HA 0.353 4.693 4.340 0.000 0.000 0.293 34 R C -0.964 175.301 176.300 -0.058 0.000 1.210 34 R CA -0.184 55.873 56.100 -0.071 0.000 1.121 34 R CB -0.530 29.750 30.300 -0.034 0.000 1.286 34 R HN 0.889 nan 8.270 nan 0.000 0.393 35 N N 2.839 121.497 118.700 -0.069 0.000 2.688 35 N HA -0.163 4.577 4.740 0.000 0.000 0.261 35 N C -1.034 174.445 175.510 -0.051 0.000 1.116 35 N CA 0.955 53.972 53.050 -0.054 0.000 0.689 35 N CB -0.253 38.212 38.487 -0.037 0.000 0.882 35 N HN 0.844 nan 8.380 nan 0.000 0.554 36 K N -1.831 118.526 120.400 -0.072 0.000 3.071 36 K HA -0.190 4.130 4.320 0.000 0.000 0.265 36 K C -0.986 175.584 176.600 -0.049 0.000 1.060 36 K CA 1.033 57.280 56.287 -0.066 0.000 0.767 36 K CB -0.811 31.663 32.500 -0.044 0.000 1.241 36 K HN 0.328 nan 8.250 nan 0.000 0.486 37 V N 0.866 120.748 119.914 -0.052 0.000 2.775 37 V HA 0.206 4.327 4.120 0.000 0.000 0.295 37 V C -1.009 175.101 176.094 0.028 0.000 1.226 37 V CA -0.916 61.398 62.300 0.023 0.000 0.934 37 V CB 1.076 32.929 31.823 0.050 0.000 1.056 37 V HN 0.343 nan 8.190 nan 0.000 0.436 38 H N 6.416 125.456 119.070 -0.050 0.000 2.815 38 H HA 0.508 5.064 4.556 0.000 0.000 0.350 38 H C 0.111 175.478 175.328 0.065 0.000 1.080 38 H CA 0.193 56.233 56.048 -0.015 0.000 1.433 38 H CB 0.625 30.390 29.762 0.004 0.000 1.432 38 H HN 0.487 nan 8.280 nan 0.000 0.592 39 I N 4.061 124.741 120.570 0.184 0.000 2.433 39 I HA 0.182 4.352 4.170 0.000 0.000 0.292 39 I C 0.617 176.870 176.117 0.228 0.000 1.001 39 I CA -0.623 60.802 61.300 0.209 0.000 1.119 39 I CB 1.137 39.265 38.000 0.213 0.000 1.289 39 I HN 0.510 nan 8.210 nan 0.000 0.438 40 I N 4.682 125.361 120.570 0.182 0.000 2.993 40 I HA -0.084 4.086 4.170 0.000 0.000 0.286 40 I C 0.862 177.096 176.117 0.195 0.000 1.215 40 I CA 0.217 61.623 61.300 0.176 0.000 1.393 40 I CB 0.155 38.221 38.000 0.109 0.000 1.371 40 I HN 0.534 nan 8.210 nan 0.000 0.602 41 N N 4.136 122.960 118.700 0.206 0.000 3.234 41 N HA 0.251 4.991 4.740 0.000 0.000 0.272 41 N C 0.770 176.310 175.510 0.050 0.000 1.254 41 N CA -0.230 52.928 53.050 0.180 0.000 1.087 41 N CB 0.076 38.714 38.487 0.252 0.000 1.356 41 N HN 0.521 nan 8.380 nan 0.000 0.511 42 L N 0.250 121.463 121.223 -0.017 0.000 2.129 42 L HA -0.169 4.171 4.340 0.000 0.000 0.212 42 L C 1.574 178.420 176.870 -0.040 0.000 1.087 42 L CA 0.970 55.808 54.840 -0.003 0.000 0.757 42 L CB -0.452 41.626 42.059 0.031 0.000 0.896 42 L HN 0.385 nan 8.230 nan 0.000 0.434 43 E N 1.235 121.373 120.200 -0.105 0.000 2.510 43 E HA -0.211 4.139 4.350 0.000 0.000 0.202 43 E C 1.520 178.117 176.600 -0.004 0.000 1.072 43 E CA 0.969 57.325 56.400 -0.075 0.000 0.883 43 E CB -0.165 29.450 29.700 -0.141 0.000 0.818 43 E HN 0.592 nan 8.360 nan 0.000 0.548 44 K N -0.213 120.189 120.400 0.004 0.000 2.554 44 K HA 0.127 4.447 4.320 0.000 0.000 0.211 44 K C 1.230 177.805 176.600 -0.041 0.000 1.226 44 K CA 0.187 56.491 56.287 0.028 0.000 1.025 44 K CB 0.576 33.132 32.500 0.093 0.000 1.021 44 K HN -0.127 nan 8.250 nan 0.000 0.600 45 T N 0.321 114.783 114.554 -0.153 0.000 2.985 45 T HA -0.099 4.251 4.350 0.000 0.000 0.266 45 T C 1.715 175.954 174.700 -0.768 0.000 1.076 45 T CA 1.189 63.005 62.100 -0.474 0.000 1.135 45 T CB 0.077 68.611 68.868 -0.558 0.000 0.890 45 T HN 0.176 nan 8.240 nan 0.000 0.480 46 V N 2.665 122.395 119.914 -0.307 0.000 2.255 46 V HA -0.086 4.034 4.120 0.000 0.000 0.247 46 V C -0.921 175.209 176.094 0.060 0.000 1.051 46 V CA 1.637 63.971 62.300 0.056 0.000 1.018 46 V CB -1.377 30.547 31.823 0.168 0.000 0.641 46 V HN 0.294 nan 8.190 nan 0.000 0.445 47 P HA -0.095 nan 4.420 nan 0.000 0.220 47 P C 2.108 179.439 177.300 0.053 0.000 1.148 47 P CA 1.730 64.865 63.100 0.057 0.000 0.803 47 P CB -0.161 31.568 31.700 0.049 0.000 0.782 48 M N -2.464 117.103 119.600 -0.056 0.000 2.077 48 M HA -0.080 4.400 4.480 0.000 0.000 0.261 48 M C 1.788 178.120 176.300 0.053 0.000 1.070 48 M CA 1.596 56.859 55.300 -0.062 0.000 1.125 48 M CB -1.830 30.623 32.600 -0.244 0.000 1.339 48 M HN -0.106 nan 8.290 nan 0.000 0.409 49 F N 2.780 122.740 119.950 0.016 0.000 2.094 49 F HA -0.333 4.194 4.527 0.000 0.000 0.300 49 F C 2.561 178.483 175.800 0.203 0.000 1.217 49 F CA 1.998 60.010 58.000 0.021 0.000 1.229 49 F CB -1.914 37.080 39.000 -0.010 0.000 0.934 49 F HN 0.344 nan 8.300 nan 0.000 0.542 50 N N 0.908 119.849 118.700 0.401 0.000 2.137 50 N HA -0.279 4.461 4.740 0.000 0.000 0.190 50 N C 1.754 177.383 175.510 0.198 0.000 1.017 50 N CA 1.481 54.676 53.050 0.242 0.000 0.859 50 N CB -1.167 37.423 38.487 0.173 0.000 1.002 50 N HN 0.639 nan 8.380 nan 0.000 0.428 51 E N 1.428 121.765 120.200 0.229 0.000 2.240 51 E HA -0.325 4.025 4.350 0.000 0.000 0.236 51 E C 1.701 178.499 176.600 0.330 0.000 1.085 51 E CA 2.482 59.051 56.400 0.282 0.000 0.979 51 E CB -0.256 29.621 29.700 0.295 0.000 0.845 51 E HN 0.480 nan 8.360 nan 0.000 0.483 52 A N 0.154 123.141 122.820 0.278 0.000 1.943 52 A HA 0.038 4.358 4.320 0.000 0.000 0.213 52 A C 2.027 179.413 177.584 -0.329 0.000 1.181 52 A CA 0.648 52.600 52.037 -0.141 0.000 0.653 52 A CB -0.308 18.733 19.000 0.068 0.000 0.833 52 A HN 0.376 nan 8.150 nan 0.000 0.451 53 L N 0.110 121.278 121.223 -0.090 0.000 2.447 53 L HA -0.033 4.307 4.340 0.000 0.000 0.225 53 L C 2.225 178.982 176.870 -0.187 0.000 1.148 53 L CA 1.457 56.185 54.840 -0.185 0.000 0.808 53 L CB -0.660 41.381 42.059 -0.030 0.000 0.928 53 L HN 0.350 nan 8.230 nan 0.000 0.448 54 A N -1.654 121.092 122.820 -0.123 0.000 2.235 54 A HA 0.010 4.330 4.320 0.000 0.000 0.208 54 A C 1.905 179.402 177.584 -0.144 0.000 1.172 54 A CA 0.803 52.788 52.037 -0.087 0.000 0.786 54 A CB -0.245 18.754 19.000 -0.001 0.000 0.804 54 A HN 0.469 nan 8.150 nan 0.000 0.479 55 E N -0.341 119.693 120.200 -0.278 0.000 2.175 55 E HA 0.074 4.424 4.350 0.000 0.000 0.195 55 E C 1.778 178.207 176.600 -0.284 0.000 0.934 55 E CA 0.393 56.618 56.400 -0.291 0.000 0.870 55 E CB -0.729 28.698 29.700 -0.455 0.000 0.838 55 E HN 0.462 nan 8.360 nan 0.000 0.474 56 L N 2.467 123.452 121.223 -0.396 0.000 1.990 56 L HA -0.220 4.120 4.340 0.000 0.000 0.213 56 L C 1.597 178.346 176.870 -0.202 0.000 1.072 56 L CA 1.655 56.308 54.840 -0.312 0.000 0.755 56 L CB -0.936 40.881 42.059 -0.404 0.000 0.889 56 L HN 0.107 nan 8.230 nan 0.000 0.432 57 N N -0.475 118.108 118.700 -0.195 0.000 2.521 57 N HA -0.094 4.646 4.740 0.000 0.000 0.188 57 N C 1.402 176.851 175.510 -0.102 0.000 1.146 57 N CA 0.442 53.410 53.050 -0.137 0.000 0.893 57 N CB 0.003 38.412 38.487 -0.129 0.000 0.975 57 N HN 0.525 nan 8.380 nan 0.000 0.451 58 K N 1.514 121.850 120.400 -0.107 0.000 2.323 58 K HA 0.069 4.389 4.320 0.000 0.000 0.232 58 K C 0.902 177.468 176.600 -0.057 0.000 1.068 58 K CA 0.128 56.372 56.287 -0.072 0.000 0.892 58 K CB -0.057 32.402 32.500 -0.068 0.000 1.207 58 K HN 0.032 nan 8.250 nan 0.000 0.456 59 I N 1.150 121.685 120.570 -0.059 0.000 3.535 59 I HA 0.158 4.328 4.170 0.000 0.000 0.307 59 I C 1.378 177.476 176.117 -0.031 0.000 1.200 59 I CA 0.326 61.607 61.300 -0.031 0.000 1.193 59 I CB -0.388 37.605 38.000 -0.012 0.000 1.003 59 I HN 0.169 nan 8.210 nan 0.000 0.505 60 A N 0.142 122.934 122.820 -0.048 0.000 2.016 60 A HA -0.029 4.291 4.320 0.000 0.000 0.217 60 A C 2.386 179.951 177.584 -0.032 0.000 1.162 60 A CA 1.152 53.162 52.037 -0.045 0.000 0.662 60 A CB -0.564 18.397 19.000 -0.066 0.000 0.812 60 A HN 0.458 nan 8.150 nan 0.000 0.450 61 S N 0.732 116.415 115.700 -0.028 0.000 2.368 61 S HA -0.204 4.267 4.470 0.000 0.000 0.226 61 S C 1.220 175.812 174.600 -0.013 0.000 1.044 61 S CA 1.844 60.032 58.200 -0.021 0.000 1.062 61 S CB -0.383 62.807 63.200 -0.017 0.000 0.931 61 S HN 0.686 nan 8.310 nan 0.000 0.440 62 R N 2.192 122.689 120.500 -0.005 0.000 4.886 62 R HA 0.379 4.719 4.340 0.000 0.000 0.181 62 R C -0.204 176.102 176.300 0.010 0.000 1.989 62 R CA 0.040 56.143 56.100 0.004 0.000 1.623 62 R CB -1.171 29.136 30.300 0.011 0.000 1.383 62 R HN 0.238 nan 8.270 nan 0.000 0.847 63 K N -0.429 119.970 120.400 -0.002 0.000 7.487 63 K HA -0.149 4.172 4.320 0.000 0.000 0.616 63 K C 0.535 177.133 176.600 -0.004 0.000 2.591 63 K CA 0.680 56.964 56.287 -0.006 0.000 1.991 63 K CB -0.174 32.335 32.500 0.014 0.000 2.106 63 K HN 0.740 nan 8.250 nan 0.000 0.261 64 G N 3.433 112.213 108.800 -0.033 0.000 3.374 64 G HA2 -0.059 3.901 3.960 0.000 0.000 0.252 64 G HA3 -0.059 3.901 3.960 0.000 0.000 0.252 64 G C 0.047 174.949 174.900 0.004 0.000 1.326 64 G CA -0.172 44.913 45.100 -0.026 0.000 1.133 64 G HN 0.357 nan 8.290 nan 0.000 0.528 65 K N 1.411 121.844 120.400 0.056 0.000 1.948 65 K HA 0.040 4.360 4.320 0.000 0.000 0.231 65 K C -0.407 176.364 176.600 0.285 0.000 1.136 65 K CA 0.367 56.775 56.287 0.203 0.000 1.185 65 K CB 0.039 32.729 32.500 0.317 0.000 1.090 65 K HN 0.136 nan 8.250 nan 0.000 0.302 66 I N 3.705 124.457 120.570 0.305 0.000 2.448 66 I HA 0.187 4.357 4.170 0.000 0.000 0.281 66 I C 0.155 176.624 176.117 0.587 0.000 1.027 66 I CA -0.872 60.665 61.300 0.395 0.000 1.111 66 I CB 1.078 39.296 38.000 0.364 0.000 1.236 66 I HN 0.347 nan 8.210 nan 0.000 0.452 67 L N 5.744 127.279 121.223 0.521 0.000 2.455 67 L HA 0.231 4.571 4.340 0.000 0.000 0.272 67 L C -0.701 176.527 176.870 0.598 0.000 1.174 67 L CA 0.212 55.384 54.840 0.554 0.000 0.869 67 L CB 0.436 42.742 42.059 0.411 0.000 1.130 67 L HN 0.282 nan 8.230 nan 0.000 0.474 68 F N 2.866 123.038 119.950 0.369 0.000 2.492 68 F HA 0.585 5.112 4.527 0.000 0.000 0.327 68 F C 0.221 176.225 175.800 0.339 0.000 1.079 68 F CA -0.606 57.619 58.000 0.376 0.000 0.967 68 F CB 1.913 41.137 39.000 0.374 0.000 1.169 68 F HN 0.004 nan 8.300 nan 0.000 0.472 69 V N 0.189 120.338 119.914 0.392 0.000 3.074 69 V HA 0.979 5.099 4.120 0.000 0.000 0.314 69 V C -0.209 176.040 176.094 0.259 0.000 1.117 69 V CA -1.129 61.373 62.300 0.337 0.000 1.014 69 V CB 1.729 33.721 31.823 0.283 0.000 1.057 69 V HN 0.977 nan 8.190 nan 0.000 0.438 70 G N 0.437 109.383 108.800 0.244 0.000 2.588 70 G HA2 0.130 4.090 3.960 0.000 0.000 0.239 70 G HA3 0.130 4.090 3.960 0.000 0.000 0.239 70 G C -0.261 174.777 174.900 0.229 0.000 1.275 70 G CA -0.051 45.179 45.100 0.217 0.000 1.181 70 G HN 0.751 nan 8.290 nan 0.000 0.595 71 T N 1.012 115.725 114.554 0.264 0.000 3.060 71 T HA 0.120 4.470 4.350 0.000 0.000 0.249 71 T C 1.271 176.095 174.700 0.207 0.000 1.079 71 T CA 0.548 62.800 62.100 0.252 0.000 1.013 71 T CB 0.058 69.094 68.868 0.280 0.000 0.975 71 T HN 0.856 nan 8.240 nan 0.000 0.518 72 K N 1.703 122.215 120.400 0.186 0.000 2.448 72 K HA 0.258 4.578 4.320 0.000 0.000 0.278 72 K C 1.135 177.774 176.600 0.065 0.000 1.009 72 K CA -0.510 55.819 56.287 0.071 0.000 0.995 72 K CB 1.031 33.549 32.500 0.029 0.000 0.917 72 K HN -0.232 nan 8.250 nan 0.000 0.481 73 R N 2.942 123.466 120.500 0.039 0.000 2.191 73 R HA -0.302 4.038 4.340 0.000 0.000 0.248 73 R C 2.125 178.447 176.300 0.037 0.000 1.127 73 R CA 2.673 58.796 56.100 0.038 0.000 0.943 73 R CB -1.276 29.039 30.300 0.024 0.000 0.891 73 R HN 0.952 nan 8.270 nan 0.000 0.439 74 A N -0.779 122.058 122.820 0.028 0.000 1.865 74 A HA -0.092 4.228 4.320 0.000 0.000 0.217 74 A C 2.341 179.950 177.584 0.041 0.000 1.191 74 A CA 2.413 54.467 52.037 0.027 0.000 0.623 74 A CB -1.135 17.874 19.000 0.014 0.000 0.826 74 A HN 0.541 nan 8.150 nan 0.000 0.444 75 A N -0.346 122.510 122.820 0.060 0.000 1.844 75 A HA 0.078 4.399 4.320 0.000 0.000 0.212 75 A C 2.505 180.138 177.584 0.080 0.000 1.221 75 A CA 2.094 54.181 52.037 0.083 0.000 0.607 75 A CB -1.281 17.788 19.000 0.116 0.000 0.878 75 A HN 1.094 nan 8.150 nan 0.000 0.451 76 S N 0.327 116.088 115.700 0.101 0.000 2.414 76 S HA -0.380 4.090 4.470 0.000 0.000 0.238 76 S C 1.836 176.467 174.600 0.051 0.000 1.055 76 S CA 2.139 60.402 58.200 0.105 0.000 1.174 76 S CB -1.061 62.221 63.200 0.136 0.000 1.087 76 S HN 0.615 nan 8.310 nan 0.000 0.428 77 E N 1.340 121.567 120.200 0.045 0.000 2.197 77 E HA -0.240 4.110 4.350 0.000 0.000 0.205 77 E C 1.864 178.450 176.600 -0.023 0.000 1.029 77 E CA 1.490 57.899 56.400 0.016 0.000 0.828 77 E CB -0.445 29.266 29.700 0.020 0.000 0.737 77 E HN 0.779 nan 8.360 nan 0.000 0.464 78 A N -0.737 122.069 122.820 -0.024 0.000 2.259 78 A HA 0.145 4.466 4.320 0.000 0.000 0.213 78 A C 2.006 179.530 177.584 -0.099 0.000 1.209 78 A CA 0.002 52.004 52.037 -0.058 0.000 0.910 78 A CB 0.266 19.247 19.000 -0.030 0.000 0.946 78 A HN 0.142 nan 8.150 nan 0.000 0.497 79 V N 2.007 121.885 119.914 -0.060 0.000 2.357 79 V HA -0.451 3.670 4.120 0.000 0.000 0.257 79 V C 2.612 178.527 176.094 -0.299 0.000 1.082 79 V CA 2.773 65.035 62.300 -0.063 0.000 1.078 79 V CB -0.842 31.017 31.823 0.059 0.000 0.663 79 V HN 0.864 nan 8.190 nan 0.000 0.455 80 K N 0.245 120.346 120.400 -0.500 0.000 2.001 80 K HA -0.284 4.036 4.320 0.000 0.000 0.223 80 K C 1.718 177.914 176.600 -0.673 0.000 1.055 80 K CA 2.375 58.058 56.287 -1.007 0.000 0.965 80 K CB -0.879 31.213 32.500 -0.680 0.000 0.730 80 K HN 0.411 nan 8.250 nan 0.000 0.449 81 D N 1.074 121.254 120.400 -0.367 0.000 2.221 81 D HA -0.134 4.506 4.640 0.000 0.000 0.204 81 D C 2.070 178.231 176.300 -0.232 0.000 0.982 81 D CA 1.420 55.275 54.000 -0.242 0.000 0.857 81 D CB -0.209 40.495 40.800 -0.159 0.000 0.934 81 D HN 0.483 nan 8.370 nan 0.000 0.475 82 A N 1.620 124.298 122.820 -0.237 0.000 1.841 82 A HA -0.117 4.203 4.320 0.000 0.000 0.216 82 A C 2.356 179.695 177.584 -0.410 0.000 1.199 82 A CA 2.463 54.364 52.037 -0.227 0.000 0.621 82 A CB -0.789 18.140 19.000 -0.118 0.000 0.835 82 A HN 0.266 nan 8.150 nan 0.000 0.445 83 A N -0.951 121.536 122.820 -0.556 0.000 2.119 83 A HA 0.199 4.520 4.320 0.000 0.000 0.216 83 A C 2.031 179.423 177.584 -0.321 0.000 1.152 83 A CA 1.108 52.685 52.037 -0.767 0.000 0.708 83 A CB -0.531 18.097 19.000 -0.620 0.000 0.805 83 A HN 0.810 nan 8.150 nan 0.000 0.460 84 L N -0.717 120.384 121.223 -0.203 0.000 2.478 84 L HA -0.036 4.304 4.340 0.000 0.000 0.223 84 L C 2.006 178.792 176.870 -0.140 0.000 1.140 84 L CA 1.263 56.039 54.840 -0.107 0.000 0.842 84 L CB -0.259 41.746 42.059 -0.090 0.000 0.953 84 L HN 0.268 nan 8.230 nan 0.000 0.452 85 S N -0.413 115.178 115.700 -0.181 0.000 2.389 85 S HA -0.225 4.245 4.470 0.000 0.000 0.231 85 S C 0.998 175.519 174.600 -0.131 0.000 1.052 85 S CA 1.279 59.389 58.200 -0.150 0.000 1.053 85 S CB -0.817 62.282 63.200 -0.167 0.000 0.886 85 S HN 0.834 nan 8.310 nan 0.000 0.456 86 C N 0.167 119.377 119.300 -0.149 0.000 3.336 86 C HA 0.625 5.085 4.460 0.000 0.000 0.352 86 C C -0.466 174.424 174.990 -0.167 0.000 1.567 86 C CA -1.226 57.713 59.018 -0.133 0.000 1.328 86 C CB 0.857 28.526 27.740 -0.118 0.000 1.922 86 C HN 0.316 nan 8.230 nan 0.000 0.439 87 D N 1.538 121.840 120.400 -0.164 0.000 2.669 87 D HA 0.266 4.906 4.640 0.000 0.000 0.229 87 D C 0.492 176.583 176.300 -0.349 0.000 1.092 87 D CA 0.975 54.831 54.000 -0.241 0.000 1.175 87 D CB -0.255 40.447 40.800 -0.162 0.000 1.133 87 D HN 0.616 nan 8.370 nan 0.000 0.471 88 Q N 0.617 120.171 119.800 -0.410 0.000 2.990 88 Q HA 0.668 5.008 4.340 0.000 0.000 0.255 88 Q C -0.767 174.818 176.000 -0.693 0.000 1.040 88 Q CA -0.935 54.652 55.803 -0.361 0.000 0.897 88 Q CB 1.215 29.872 28.738 -0.135 0.000 1.429 88 Q HN 0.248 nan 8.270 nan 0.000 0.497 89 F N 0.503 120.532 119.950 0.132 0.000 2.608 89 F HA 0.515 5.042 4.527 0.000 0.000 0.309 89 F C -1.038 174.871 175.800 0.181 0.000 1.103 89 F CA -0.996 57.030 58.000 0.044 0.000 0.954 89 F CB 1.517 40.536 39.000 0.031 0.000 1.267 89 F HN 0.467 nan 8.300 nan 0.000 0.444 90 F N -0.018 120.109 119.950 0.295 0.000 2.618 90 F HA 0.945 5.472 4.527 0.000 0.000 0.332 90 F C -1.294 174.625 175.800 0.198 0.000 1.061 90 F CA -1.682 56.471 58.000 0.255 0.000 0.974 90 F CB 1.365 40.438 39.000 0.121 0.000 1.310 90 F HN 0.081 nan 8.300 nan 0.000 0.491 91 V N 2.486 122.680 119.914 0.467 0.000 2.538 91 V HA 0.212 4.332 4.120 0.000 0.000 0.265 91 V C -0.293 176.003 176.094 0.337 0.000 0.977 91 V CA -0.594 61.867 62.300 0.269 0.000 0.852 91 V CB 0.680 32.580 31.823 0.129 0.000 1.058 91 V HN 0.950 nan 8.190 nan 0.000 0.462 92 N N 1.329 120.257 118.700 0.381 0.000 2.205 92 N HA 0.030 4.770 4.740 0.000 0.000 0.201 92 N C 0.310 176.010 175.510 0.316 0.000 1.128 92 N CA 0.100 53.328 53.050 0.297 0.000 0.867 92 N CB 0.327 38.944 38.487 0.217 0.000 0.996 92 N HN 0.620 nan 8.380 nan 0.000 0.503 93 H N 2.500 121.647 119.070 0.128 0.000 2.328 93 H HA 0.297 4.853 4.556 0.000 0.000 0.230 93 H C -0.441 174.923 175.328 0.060 0.000 1.481 93 H CA -0.327 55.771 56.048 0.083 0.000 1.306 93 H CB -0.232 29.565 29.762 0.059 0.000 1.531 93 H HN 0.234 nan 8.280 nan 0.000 0.533 94 R N -0.151 120.404 120.500 0.092 0.000 1.141 94 R HA -0.228 4.112 4.340 0.000 0.000 0.417 94 R C -1.367 174.988 176.300 0.092 0.000 1.358 94 R CA 0.321 56.470 56.100 0.081 0.000 1.340 94 R CB -1.167 29.135 30.300 0.002 0.000 3.720 94 R HN 0.530 nan 8.270 nan 0.000 0.490 95 W N 5.291 126.597 121.300 0.010 0.000 2.433 95 W HA 0.310 4.970 4.660 0.000 0.000 0.331 95 W C 0.162 176.680 176.519 -0.003 0.000 1.110 95 W CA -0.821 56.531 57.345 0.011 0.000 1.450 95 W CB 0.573 30.035 29.460 0.002 0.000 1.348 95 W HN 0.387 nan 8.180 nan 0.000 0.415 96 L N 5.021 126.265 121.223 0.036 0.000 2.477 96 L HA 0.119 4.459 4.340 0.000 0.000 0.272 96 L C 1.320 178.338 176.870 0.247 0.000 1.157 96 L CA 0.328 55.207 54.840 0.065 0.000 0.889 96 L CB -0.006 42.001 42.059 -0.086 0.000 1.158 96 L HN 0.638 nan 8.230 nan 0.000 0.473 97 G N 2.599 111.540 108.800 0.236 0.000 2.726 97 G HA2 0.340 4.300 3.960 0.000 0.000 0.283 97 G HA3 0.340 4.300 3.960 0.000 0.000 0.283 97 G C 0.844 175.854 174.900 0.182 0.000 0.689 97 G CA 0.639 45.885 45.100 0.242 0.000 2.087 97 G HN 1.023 nan 8.290 nan 0.000 0.546 98 G N 1.970 110.923 108.800 0.256 0.000 4.044 98 G HA2 -0.099 3.861 3.960 0.000 0.000 0.189 98 G HA3 -0.099 3.861 3.960 0.000 0.000 0.189 98 G C 1.035 175.992 174.900 0.095 0.000 0.838 98 G CA -0.021 45.158 45.100 0.132 0.000 0.876 98 G HN 0.664 nan 8.290 nan 0.000 0.419 99 M N 1.015 120.595 119.600 -0.033 0.000 3.731 99 M HA 0.690 5.170 4.480 0.000 0.000 0.176 99 M C 0.766 177.192 176.300 0.210 0.000 1.554 99 M CA 0.723 55.900 55.300 -0.204 0.000 1.718 99 M CB 0.135 32.397 32.600 -0.562 0.000 1.246 99 M HN 0.188 nan 8.290 nan 0.000 0.486 100 L N -1.486 119.983 121.223 0.410 0.000 1.282 100 L HA -0.017 4.323 4.340 0.000 0.000 0.066 100 L C 1.775 178.843 176.870 0.331 0.000 1.525 100 L CA 1.205 56.344 54.840 0.499 0.000 1.112 100 L CB -0.514 41.884 42.059 0.565 0.000 2.241 100 L HN 0.423 nan 8.230 nan 0.000 0.439 101 T N -0.699 114.001 114.554 0.243 0.000 2.942 101 T HA -0.053 4.297 4.350 0.000 0.000 0.265 101 T C 1.034 175.821 174.700 0.144 0.000 1.062 101 T CA 1.870 64.060 62.100 0.149 0.000 1.139 101 T CB -0.180 68.746 68.868 0.096 0.000 0.883 101 T HN 0.239 nan 8.240 nan 0.000 0.468 102 N N -0.521 118.269 118.700 0.151 0.000 2.328 102 N HA 0.162 4.902 4.740 0.000 0.000 0.247 102 N C 0.563 176.144 175.510 0.118 0.000 1.165 102 N CA -0.416 52.698 53.050 0.106 0.000 0.873 102 N CB -0.500 38.020 38.487 0.056 0.000 1.125 102 N HN 0.451 nan 8.380 nan 0.000 0.513 103 W N 1.944 123.249 121.300 0.008 0.000 2.290 103 W HA -0.343 4.317 4.660 0.000 0.000 0.311 103 W C 2.035 178.539 176.519 -0.024 0.000 1.238 103 W CA 2.261 59.596 57.345 -0.017 0.000 1.255 103 W CB 0.154 29.603 29.460 -0.017 0.000 1.145 103 W HN 0.230 nan 8.180 nan 0.000 0.506 104 K N -1.944 118.623 120.400 0.279 0.000 2.074 104 K HA -0.191 4.129 4.320 0.000 0.000 0.209 104 K C 1.625 178.254 176.600 0.048 0.000 1.048 104 K CA 2.138 58.531 56.287 0.176 0.000 0.926 104 K CB -1.241 31.332 32.500 0.121 0.000 0.713 104 K HN 0.125 nan 8.250 nan 0.000 0.444 105 T N 1.145 115.701 114.554 0.003 0.000 2.976 105 T HA 0.029 4.379 4.350 0.000 0.000 0.257 105 T C 2.176 176.804 174.700 -0.120 0.000 1.051 105 T CA 0.718 62.792 62.100 -0.044 0.000 1.141 105 T CB -0.033 68.820 68.868 -0.025 0.000 0.881 105 T HN 0.014 nan 8.240 nan 0.000 0.461 106 V N 3.176 122.978 119.914 -0.187 0.000 2.295 106 V HA -0.239 3.881 4.120 0.000 0.000 0.246 106 V C 2.691 178.532 176.094 -0.423 0.000 1.049 106 V CA 2.088 64.207 62.300 -0.302 0.000 1.024 106 V CB -0.780 30.811 31.823 -0.387 0.000 0.648 106 V HN 0.535 nan 8.190 nan 0.000 0.447 107 R N 0.894 121.019 120.500 -0.624 0.000 2.139 107 R HA -0.225 4.116 4.340 0.000 0.000 0.243 107 R C 2.013 178.130 176.300 -0.305 0.000 1.145 107 R CA 1.701 57.406 56.100 -0.659 0.000 0.976 107 R CB -0.700 29.144 30.300 -0.759 0.000 0.866 107 R HN 0.448 nan 8.270 nan 0.000 0.449 108 Q N 0.902 120.583 119.800 -0.198 0.000 2.234 108 Q HA -0.066 4.274 4.340 0.000 0.000 0.206 108 Q C 1.843 177.771 176.000 -0.120 0.000 0.980 108 Q CA 1.782 57.516 55.803 -0.116 0.000 0.869 108 Q CB -0.132 28.560 28.738 -0.077 0.000 0.912 108 Q HN 0.457 nan 8.270 nan 0.000 0.436 109 S N 0.160 115.768 115.700 -0.155 0.000 2.528 109 S HA 0.148 4.618 4.470 0.000 0.000 0.219 109 S C 1.933 176.443 174.600 -0.150 0.000 0.985 109 S CA -0.063 58.056 58.200 -0.134 0.000 0.914 109 S CB 0.134 63.254 63.200 -0.134 0.000 0.776 109 S HN 0.270 nan 8.310 nan 0.000 0.526 110 I N 1.583 122.033 120.570 -0.200 0.000 2.286 110 I HA -0.126 4.044 4.170 0.000 0.000 0.245 110 I C 2.638 178.677 176.117 -0.130 0.000 1.104 110 I CA 0.959 62.141 61.300 -0.196 0.000 1.397 110 I CB -0.236 37.595 38.000 -0.281 0.000 1.072 110 I HN 0.194 nan 8.210 nan 0.000 0.417 111 K N 1.457 121.791 120.400 -0.111 0.000 2.032 111 K HA -0.271 4.049 4.320 0.000 0.000 0.209 111 K C 2.291 178.850 176.600 -0.068 0.000 1.048 111 K CA 1.688 57.932 56.287 -0.072 0.000 0.927 111 K CB -0.190 32.277 32.500 -0.055 0.000 0.712 111 K HN 0.007 nan 8.250 nan 0.000 0.441 112 R N 1.700 122.157 120.500 -0.072 0.000 2.154 112 R HA -0.165 4.175 4.340 0.000 0.000 0.248 112 R C 2.343 178.600 176.300 -0.072 0.000 1.155 112 R CA 1.751 57.812 56.100 -0.066 0.000 0.979 112 R CB -0.780 29.481 30.300 -0.065 0.000 0.869 112 R HN 0.472 nan 8.270 nan 0.000 0.452 113 L N -0.653 120.522 121.223 -0.079 0.000 2.072 113 L HA -0.068 4.272 4.340 0.000 0.000 0.205 113 L C 1.662 178.489 176.870 -0.072 0.000 1.079 113 L CA 1.363 56.156 54.840 -0.078 0.000 0.752 113 L CB -0.315 41.694 42.059 -0.084 0.000 0.906 113 L HN -0.012 nan 8.230 nan 0.000 0.436 114 K N 1.319 121.681 120.400 -0.064 0.000 1.973 114 K HA -0.192 4.128 4.320 0.000 0.000 0.212 114 K C 1.796 178.365 176.600 -0.052 0.000 1.047 114 K CA 2.082 58.339 56.287 -0.050 0.000 0.937 114 K CB -1.022 31.456 32.500 -0.038 0.000 0.721 114 K HN 0.668 nan 8.250 nan 0.000 0.440 115 D N 0.633 121.003 120.400 -0.051 0.000 2.315 115 D HA -0.172 4.468 4.640 0.000 0.000 0.211 115 D C 1.886 178.142 176.300 -0.073 0.000 0.977 115 D CA 0.926 54.896 54.000 -0.050 0.000 0.894 115 D CB -0.366 40.410 40.800 -0.041 0.000 0.910 115 D HN 0.136 nan 8.370 nan 0.000 0.490 116 L N -0.262 120.906 121.223 -0.092 0.000 2.249 116 L HA 0.053 4.393 4.340 0.000 0.000 0.207 116 L C 2.272 179.046 176.870 -0.160 0.000 1.090 116 L CA 0.574 55.330 54.840 -0.140 0.000 0.802 116 L CB -0.188 41.791 42.059 -0.133 0.000 0.947 116 L HN -0.026 nan 8.230 nan 0.000 0.453 117 E N -0.529 119.605 120.200 -0.109 0.000 2.396 117 E HA -0.224 4.126 4.350 0.000 0.000 0.200 117 E C 1.888 178.433 176.600 -0.091 0.000 1.023 117 E CA 1.565 57.910 56.400 -0.093 0.000 0.857 117 E CB 0.074 29.739 29.700 -0.058 0.000 0.775 117 E HN 0.605 nan 8.360 nan 0.000 0.525 118 T N -2.011 112.486 114.554 -0.095 0.000 2.901 118 T HA -0.089 4.261 4.350 0.000 0.000 0.252 118 T C 1.784 176.425 174.700 -0.098 0.000 1.035 118 T CA 0.060 62.118 62.100 -0.069 0.000 1.142 118 T CB 0.035 68.876 68.868 -0.044 0.000 0.869 118 T HN -0.112 nan 8.240 nan 0.000 0.442 119 Q N 2.506 122.192 119.800 -0.190 0.000 2.066 119 Q HA -0.169 4.171 4.340 0.000 0.000 0.216 119 Q C 2.299 178.132 176.000 -0.280 0.000 1.035 119 Q CA 2.374 57.968 55.803 -0.349 0.000 0.897 119 Q CB -1.474 26.756 28.738 -0.847 0.000 1.010 119 Q HN 0.819 nan 8.270 nan 0.000 0.416 120 S N 0.183 115.673 115.700 -0.350 0.000 3.120 120 S HA 0.064 4.534 4.470 0.000 0.000 0.259 120 S C 0.972 175.597 174.600 0.042 0.000 1.191 120 S CA 0.762 58.930 58.200 -0.053 0.000 1.257 120 S CB -0.056 63.093 63.200 -0.085 0.000 0.964 120 S HN 0.533 nan 8.310 nan 0.000 0.473 121 Q N 0.019 119.862 119.800 0.071 0.000 1.215 121 Q HA -0.084 4.257 4.340 0.000 0.000 0.124 121 Q C -0.717 175.316 176.000 0.056 0.000 0.623 121 Q CA 0.146 55.982 55.803 0.055 0.000 0.593 121 Q CB -0.687 28.062 28.738 0.018 0.000 1.044 121 Q HN 0.685 nan 8.270 nan 0.000 0.319 122 D N 0.325 120.762 120.400 0.061 0.000 2.398 122 D HA 0.228 4.868 4.640 0.000 0.000 0.247 122 D C 0.368 176.719 176.300 0.084 0.000 1.227 122 D CA 0.603 54.637 54.000 0.057 0.000 0.980 122 D CB 1.066 41.891 40.800 0.041 0.000 1.106 122 D HN 0.249 nan 8.370 nan 0.000 0.493 123 G N -1.142 107.696 108.800 0.062 0.000 4.420 123 G HA2 0.305 4.265 3.960 0.000 0.000 0.299 123 G HA3 0.305 4.265 3.960 0.000 0.000 0.299 123 G C 0.293 175.228 174.900 0.058 0.000 1.343 123 G CA -0.307 44.826 45.100 0.055 0.000 1.272 123 G HN 0.557 nan 8.290 nan 0.000 0.610 124 T N -0.962 113.647 114.554 0.092 0.000 3.993 124 T HA 0.024 4.374 4.350 0.000 0.000 0.314 124 T C 0.443 175.232 174.700 0.149 0.000 0.879 124 T CA -0.230 61.922 62.100 0.085 0.000 0.892 124 T CB -0.397 68.510 68.868 0.066 0.000 1.155 124 T HN 0.200 nan 8.240 nan 0.000 0.677 125 F N 2.393 122.342 119.950 -0.002 0.000 2.582 125 F HA 0.251 4.778 4.527 0.000 0.000 0.290 125 F C 1.777 177.576 175.800 -0.002 0.000 1.115 125 F CA 0.827 58.825 58.000 -0.002 0.000 1.445 125 F CB 0.172 39.170 39.000 -0.002 0.000 1.126 125 F HN 0.246 nan 8.300 nan 0.000 0.574 126 D N 1.154 121.439 120.400 -0.192 0.000 2.182 126 D HA -0.224 4.416 4.640 0.000 0.000 0.201 126 D C 0.977 177.142 176.300 -0.224 0.000 0.986 126 D CA 0.853 54.682 54.000 -0.285 0.000 0.847 126 D CB -0.573 40.151 40.800 -0.127 0.000 0.942 126 D HN 0.344 nan 8.370 nan 0.000 0.467 127 K N 0.854 121.183 120.400 -0.120 0.000 2.476 127 K HA 0.215 4.535 4.320 0.000 0.000 0.263 127 K C 0.336 176.884 176.600 -0.086 0.000 1.086 127 K CA -0.879 55.364 56.287 -0.075 0.000 0.880 127 K CB -0.255 32.231 32.500 -0.024 0.000 1.128 127 K HN 0.018 nan 8.250 nan 0.000 0.497 128 L N -1.206 119.992 121.223 -0.041 0.000 0.609 128 L HA -0.160 4.180 4.340 0.000 0.000 0.356 128 L C -0.344 176.499 176.870 -0.044 0.000 1.005 128 L CA 1.539 56.363 54.840 -0.027 0.000 1.222 128 L CB -1.295 40.764 42.059 0.000 0.000 0.046 128 L HN 1.141 nan 8.230 nan 0.000 0.101 129 T N 2.257 116.796 114.554 -0.026 0.000 2.940 129 T HA 0.188 4.539 4.350 0.000 0.000 0.309 129 T C 1.308 175.991 174.700 -0.029 0.000 1.056 129 T CA 0.078 62.162 62.100 -0.027 0.000 1.137 129 T CB 0.938 69.797 68.868 -0.014 0.000 0.976 129 T HN 0.639 nan 8.240 nan 0.000 0.547 130 K N 1.791 122.170 120.400 -0.036 0.000 2.293 130 K HA -0.177 4.143 4.320 0.000 0.000 0.204 130 K C 1.980 178.574 176.600 -0.010 0.000 1.045 130 K CA 1.752 58.020 56.287 -0.032 0.000 0.933 130 K CB -0.358 32.124 32.500 -0.030 0.000 0.736 130 K HN 0.851 nan 8.250 nan 0.000 0.463 131 K N 1.600 121.997 120.400 -0.005 0.000 2.001 131 K HA -0.115 4.205 4.320 0.000 0.000 0.208 131 K C 1.705 178.313 176.600 0.014 0.000 1.048 131 K CA 1.729 58.019 56.287 0.004 0.000 0.932 131 K CB -0.110 32.392 32.500 0.003 0.000 0.715 131 K HN 0.116 nan 8.250 nan 0.000 0.437 132 E N -0.439 119.769 120.200 0.015 0.000 2.250 132 E HA 0.037 4.387 4.350 0.000 0.000 0.192 132 E C 1.910 178.540 176.600 0.049 0.000 0.986 132 E CA 0.633 57.050 56.400 0.028 0.000 0.849 132 E CB 0.079 29.793 29.700 0.024 0.000 0.797 132 E HN 0.474 nan 8.360 nan 0.000 0.482 133 A N 1.756 124.594 122.820 0.030 0.000 1.930 133 A HA -0.166 4.154 4.320 0.000 0.000 0.217 133 A C 2.302 179.943 177.584 0.095 0.000 1.175 133 A CA 1.243 53.302 52.037 0.037 0.000 0.627 133 A CB -0.570 18.382 19.000 -0.081 0.000 0.815 133 A HN 0.248 nan 8.150 nan 0.000 0.443 134 L N -1.658 119.599 121.223 0.056 0.000 2.046 134 L HA -0.124 4.216 4.340 0.000 0.000 0.208 134 L C 2.365 179.287 176.870 0.085 0.000 1.077 134 L CA 2.412 57.293 54.840 0.069 0.000 0.747 134 L CB -1.191 40.891 42.059 0.037 0.000 0.896 134 L HN 0.371 nan 8.230 nan 0.000 0.432 135 M N -0.470 119.171 119.600 0.068 0.000 2.149 135 M HA -0.140 4.340 4.480 0.000 0.000 0.261 135 M C 2.506 178.847 176.300 0.068 0.000 1.064 135 M CA 1.857 57.191 55.300 0.056 0.000 1.102 135 M CB -0.731 31.894 32.600 0.041 0.000 1.369 135 M HN 0.240 nan 8.290 nan 0.000 0.408 136 R N 1.127 121.694 120.500 0.112 0.000 2.103 136 R HA -0.157 4.183 4.340 0.000 0.000 0.234 136 R C 2.384 178.715 176.300 0.052 0.000 1.132 136 R CA 2.933 59.102 56.100 0.115 0.000 0.925 136 R CB -0.724 29.755 30.300 0.298 0.000 0.842 136 R HN 0.551 nan 8.270 nan 0.000 0.430 137 T N -0.452 114.183 114.554 0.136 0.000 2.720 137 T HA -0.230 4.120 4.350 0.000 0.000 0.268 137 T C 1.806 176.523 174.700 0.028 0.000 1.037 137 T CA 1.495 63.634 62.100 0.065 0.000 1.144 137 T CB -0.467 68.514 68.868 0.188 0.000 0.864 137 T HN 0.232 nan 8.240 nan 0.000 0.444 138 R N 1.765 122.294 120.500 0.048 0.000 2.112 138 R HA -0.155 4.185 4.340 0.000 0.000 0.242 138 R C 2.362 178.670 176.300 0.013 0.000 1.137 138 R CA 2.208 58.327 56.100 0.031 0.000 0.944 138 R CB -0.837 29.484 30.300 0.035 0.000 0.857 138 R HN 0.639 nan 8.270 nan 0.000 0.435 139 E N -0.524 119.679 120.200 0.004 0.000 2.209 139 E HA -0.197 4.154 4.350 0.000 0.000 0.196 139 E C 1.695 178.279 176.600 -0.026 0.000 0.993 139 E CA 1.223 57.617 56.400 -0.011 0.000 0.819 139 E CB -0.051 29.638 29.700 -0.018 0.000 0.745 139 E HN 0.305 nan 8.360 nan 0.000 0.477 140 L N 1.204 122.403 121.223 -0.040 0.000 2.083 140 L HA -0.171 4.169 4.340 0.000 0.000 0.209 140 L C 1.919 178.770 176.870 -0.031 0.000 1.083 140 L CA 1.444 56.252 54.840 -0.053 0.000 0.752 140 L CB -0.390 41.623 42.059 -0.077 0.000 0.899 140 L HN 0.120 nan 8.230 nan 0.000 0.433 141 E N -0.357 119.835 120.200 -0.013 0.000 1.969 141 E HA -0.280 4.070 4.350 0.000 0.000 0.222 141 E C 2.072 178.676 176.600 0.006 0.000 0.996 141 E CA 1.409 57.808 56.400 -0.001 0.000 0.886 141 E CB -0.240 29.472 29.700 0.021 0.000 0.810 141 E HN 0.178 nan 8.360 nan 0.000 0.545 142 K N 0.719 121.144 120.400 0.041 0.000 2.032 142 K HA -0.220 4.100 4.320 0.000 0.000 0.218 142 K C 2.325 178.950 176.600 0.042 0.000 1.054 142 K CA 1.344 57.681 56.287 0.082 0.000 0.941 142 K CB -1.099 31.440 32.500 0.065 0.000 0.720 142 K HN 0.223 nan 8.250 nan 0.000 0.449 143 L N 0.556 121.778 121.223 -0.001 0.000 1.976 143 L HA -0.301 4.039 4.340 0.000 0.000 0.223 143 L C 2.461 179.307 176.870 -0.040 0.000 1.081 143 L CA 1.902 56.723 54.840 -0.033 0.000 0.784 143 L CB -0.494 41.536 42.059 -0.049 0.000 0.896 143 L HN 0.292 nan 8.230 nan 0.000 0.438 144 E N -0.304 119.871 120.200 -0.041 0.000 2.107 144 E HA -0.137 4.213 4.350 0.000 0.000 0.191 144 E C 1.870 178.444 176.600 -0.043 0.000 0.982 144 E CA 0.919 57.294 56.400 -0.042 0.000 0.809 144 E CB -0.061 29.616 29.700 -0.038 0.000 0.756 144 E HN 0.468 nan 8.360 nan 0.000 0.459 145 N N -0.465 118.193 118.700 -0.070 0.000 2.364 145 N HA -0.133 4.607 4.740 0.000 0.000 0.183 145 N C 1.504 176.897 175.510 -0.196 0.000 1.022 145 N CA 1.125 54.049 53.050 -0.210 0.000 0.883 145 N CB 0.113 38.417 38.487 -0.305 0.000 0.965 145 N HN 0.126 nan 8.380 nan 0.000 0.438 146 S N -0.090 115.623 115.700 0.021 0.000 2.811 146 S HA 0.147 4.617 4.470 0.000 0.000 0.237 146 S C 1.648 176.233 174.600 -0.024 0.000 1.038 146 S CA -0.279 57.986 58.200 0.107 0.000 0.881 146 S CB -0.276 63.010 63.200 0.144 0.000 0.815 146 S HN 0.063 nan 8.310 nan 0.000 0.582 147 L N 2.055 123.233 121.223 -0.076 0.000 2.418 147 L HA 0.272 4.612 4.340 0.000 0.000 0.218 147 L C 2.685 179.468 176.870 -0.145 0.000 1.125 147 L CA 0.621 55.373 54.840 -0.147 0.000 0.835 147 L CB -0.890 41.074 42.059 -0.157 0.000 0.953 147 L HN 0.555 nan 8.230 nan 0.000 0.454 148 G N 0.472 109.218 108.800 -0.090 0.000 2.532 148 G HA2 -0.246 3.714 3.960 0.000 0.000 0.222 148 G HA3 -0.246 3.714 3.960 0.000 0.000 0.222 148 G C 1.489 176.286 174.900 -0.172 0.000 1.102 148 G CA 0.886 45.946 45.100 -0.066 0.000 0.742 148 G HN 0.511 nan 8.290 nan 0.000 0.577 149 G N -0.301 108.248 108.800 -0.418 0.000 2.683 149 G HA2 0.197 4.157 3.960 0.000 0.000 0.213 149 G HA3 0.197 4.157 3.960 0.000 0.000 0.213 149 G C 1.355 175.971 174.900 -0.474 0.000 1.142 149 G CA 0.535 44.945 45.100 -1.150 0.000 0.793 149 G HN 0.483 nan 8.290 nan 0.000 0.534 150 I N -0.134 120.274 120.570 -0.269 0.000 4.526 150 I HA 0.153 4.324 4.170 0.000 0.000 0.330 150 I C 2.427 178.427 176.117 -0.195 0.000 1.323 150 I CA 0.391 61.543 61.300 -0.246 0.000 1.218 150 I CB 0.142 37.962 38.000 -0.301 0.000 1.233 150 I HN 0.179 nan 8.210 nan 0.000 0.430 151 K N 0.188 120.504 120.400 -0.139 0.000 2.137 151 K HA -0.262 4.058 4.320 0.000 0.000 0.216 151 K C 0.271 176.848 176.600 -0.039 0.000 1.052 151 K CA 2.000 58.227 56.287 -0.100 0.000 0.939 151 K CB -0.547 31.914 32.500 -0.065 0.000 0.724 151 K HN 0.204 nan 8.250 nan 0.000 0.465 152 D N 1.015 121.441 120.400 0.044 0.000 2.505 152 D HA 0.257 4.897 4.640 0.000 0.000 0.242 152 D C -1.068 175.321 176.300 0.149 0.000 1.136 152 D CA -0.039 54.029 54.000 0.113 0.000 0.954 152 D CB 0.557 41.445 40.800 0.147 0.000 1.002 152 D HN 0.279 nan 8.370 nan 0.000 0.512 153 M N 0.318 119.917 119.600 -0.002 0.000 2.591 153 M HA 0.530 5.010 4.480 0.000 0.000 0.306 153 M C -0.154 176.149 176.300 0.005 0.000 1.190 153 M CA -0.819 54.381 55.300 -0.168 0.000 0.889 153 M CB 2.340 34.650 32.600 -0.484 0.000 1.728 153 M HN 0.215 nan 8.290 nan 0.000 0.458 154 G N 1.585 110.351 108.800 -0.057 0.000 4.464 154 G HA2 0.553 4.513 3.960 0.000 0.000 0.297 154 G HA3 0.553 4.513 3.960 0.000 0.000 0.297 154 G C 0.169 174.899 174.900 -0.282 0.000 1.342 154 G CA 0.235 45.277 45.100 -0.097 0.000 1.335 154 G HN 1.225 nan 8.290 nan 0.000 0.609 155 G N 0.240 108.661 108.800 -0.632 0.000 2.512 155 G HA2 -0.069 3.891 3.960 0.000 0.000 0.210 155 G HA3 -0.069 3.891 3.960 0.000 0.000 0.210 155 G C -0.255 174.123 174.900 -0.869 0.000 1.295 155 G CA -0.773 43.746 45.100 -0.969 0.000 0.934 155 G HN 0.670 nan 8.290 nan 0.000 0.554 156 L N 3.391 124.243 121.223 -0.619 0.000 2.506 156 L HA 0.334 4.674 4.340 0.000 0.000 0.281 156 L C -0.742 176.022 176.870 -0.177 0.000 1.228 156 L CA 0.001 54.630 54.840 -0.352 0.000 0.850 156 L CB -0.088 41.851 42.059 -0.200 0.000 1.110 156 L HN 0.600 nan 8.230 nan 0.000 0.496 157 P HA 0.090 nan 4.420 nan 0.000 0.272 157 P C -0.523 176.821 177.300 0.075 0.000 1.223 157 P CA -0.424 62.709 63.100 0.055 0.000 0.784 157 P CB 0.830 32.612 31.700 0.136 0.000 0.923 158 D N 0.639 121.114 120.400 0.124 0.000 2.077 158 D HA -0.034 4.606 4.640 0.000 0.000 0.196 158 D C 1.210 177.591 176.300 0.135 0.000 0.986 158 D CA 1.723 55.790 54.000 0.112 0.000 0.829 158 D CB -0.364 40.510 40.800 0.123 0.000 0.983 158 D HN 0.528 nan 8.370 nan 0.000 0.453 159 A N -1.040 121.899 122.820 0.198 0.000 3.822 159 A HA 0.771 5.091 4.320 0.000 0.000 0.181 159 A C -1.428 176.297 177.584 0.234 0.000 0.902 159 A CA -0.457 51.741 52.037 0.268 0.000 0.825 159 A CB 0.889 20.198 19.000 0.515 0.000 1.447 159 A HN 0.149 nan 8.150 nan 0.000 0.732 160 L N -0.805 120.601 121.223 0.306 0.000 2.949 160 L HA 0.574 4.914 4.340 0.000 0.000 0.258 160 L C -2.053 175.012 176.870 0.324 0.000 0.941 160 L CA -0.103 54.868 54.840 0.219 0.000 1.053 160 L CB 1.138 43.226 42.059 0.049 0.000 1.550 160 L HN 0.696 nan 8.230 nan 0.000 0.493 161 F N 5.432 125.402 119.950 0.033 0.000 2.532 161 F HA 0.885 5.412 4.527 0.000 0.000 0.321 161 F C -1.210 174.473 175.800 -0.195 0.000 1.089 161 F CA -0.489 57.424 58.000 -0.146 0.000 0.926 161 F CB 1.959 40.586 39.000 -0.622 0.000 1.168 161 F HN 0.305 nan 8.300 nan 0.000 0.459 162 V N 7.878 127.315 119.914 -0.796 0.000 2.950 162 V HA 0.267 4.387 4.120 0.000 0.000 0.295 162 V C -0.161 175.619 176.094 -0.524 0.000 1.297 162 V CA -0.588 61.451 62.300 -0.435 0.000 0.962 162 V CB 1.548 33.279 31.823 -0.153 0.000 1.081 162 V HN 0.965 nan 8.190 nan 0.000 0.432 163 I N 3.793 124.222 120.570 -0.236 0.000 2.032 163 I HA -0.006 4.164 4.170 0.000 0.000 0.231 163 I C 0.873 176.925 176.117 -0.107 0.000 1.035 163 I CA 2.281 63.507 61.300 -0.124 0.000 1.312 163 I CB 0.102 38.119 38.000 0.028 0.000 1.041 163 I HN 0.971 nan 8.210 nan 0.000 0.390 164 D N -1.142 119.238 120.400 -0.034 0.000 2.163 164 D HA 0.565 5.205 4.640 0.000 0.000 0.248 164 D C 0.489 176.767 176.300 -0.036 0.000 1.035 164 D CA 0.274 54.266 54.000 -0.014 0.000 0.872 164 D CB 1.826 42.655 40.800 0.049 0.000 1.183 164 D HN 0.391 nan 8.370 nan 0.000 0.445 165 A N 3.025 125.815 122.820 -0.051 0.000 1.862 165 A HA -0.016 4.304 4.320 0.000 0.000 0.211 165 A C 1.746 179.288 177.584 -0.070 0.000 1.220 165 A CA 0.652 52.647 52.037 -0.071 0.000 0.616 165 A CB -0.619 18.336 19.000 -0.075 0.000 0.878 165 A HN 0.734 nan 8.150 nan 0.000 0.453 166 D N -0.537 119.830 120.400 -0.054 0.000 2.421 166 D HA -0.301 4.339 4.640 0.000 0.000 0.195 166 D C 1.730 177.886 176.300 -0.240 0.000 1.022 166 D CA 2.333 56.278 54.000 -0.091 0.000 0.871 166 D CB -0.514 40.259 40.800 -0.044 0.000 1.026 166 D HN 0.578 nan 8.370 nan 0.000 0.462 167 H N 1.001 119.926 119.070 -0.242 0.000 2.394 167 H HA -0.115 4.441 4.556 0.000 0.000 0.297 167 H C 0.793 175.951 175.328 -0.284 0.000 1.113 167 H CA 1.827 57.706 56.048 -0.280 0.000 1.277 167 H CB -0.002 29.701 29.762 -0.099 0.000 1.370 167 H HN 0.056 nan 8.280 nan 0.000 0.506 168 E N 0.234 120.246 120.200 -0.312 0.000 2.336 168 E HA -0.002 4.348 4.350 0.000 0.000 0.214 168 E C 1.380 177.921 176.600 -0.098 0.000 1.144 168 E CA 0.226 56.477 56.400 -0.249 0.000 1.294 168 E CB -0.714 28.890 29.700 -0.161 0.000 1.263 168 E HN 0.856 nan 8.360 nan 0.000 0.439 169 H N -0.678 118.297 119.070 -0.159 0.000 2.353 169 H HA -0.132 4.424 4.556 0.000 0.000 0.298 169 H C 1.586 176.791 175.328 -0.205 0.000 1.103 169 H CA 0.573 56.532 56.048 -0.147 0.000 1.293 169 H CB 0.076 29.784 29.762 -0.091 0.000 1.372 169 H HN 0.076 nan 8.280 nan 0.000 0.501 170 I N 2.159 122.732 120.570 0.006 0.000 2.069 170 I HA -0.302 3.868 4.170 0.000 0.000 0.237 170 I C 3.114 178.957 176.117 -0.456 0.000 1.053 170 I CA 1.316 62.479 61.300 -0.228 0.000 1.311 170 I CB -1.606 36.317 38.000 -0.127 0.000 1.030 170 I HN 0.444 nan 8.210 nan 0.000 0.398 171 A N 1.699 124.070 122.820 -0.749 0.000 1.870 171 A HA -0.267 4.053 4.320 0.000 0.000 0.219 171 A C 2.342 179.476 177.584 -0.750 0.000 1.224 171 A CA 2.638 53.818 52.037 -1.428 0.000 0.650 171 A CB -1.210 16.923 19.000 -1.445 0.000 0.836 171 A HN 0.476 nan 8.150 nan 0.000 0.454 172 I N -0.484 119.830 120.570 -0.428 0.000 2.074 172 I HA -0.395 3.775 4.170 0.000 0.000 0.238 172 I C 2.555 178.534 176.117 -0.230 0.000 1.037 172 I CA 2.275 63.420 61.300 -0.260 0.000 1.301 172 I CB -0.649 37.249 38.000 -0.170 0.000 1.016 172 I HN 0.345 nan 8.210 nan 0.000 0.400 173 K N 1.398 121.669 120.400 -0.216 0.000 2.044 173 K HA -0.253 4.067 4.320 0.000 0.000 0.210 173 K C 1.923 178.425 176.600 -0.165 0.000 1.049 173 K CA 2.000 58.187 56.287 -0.166 0.000 0.927 173 K CB -0.301 32.105 32.500 -0.156 0.000 0.713 173 K HN 0.456 nan 8.250 nan 0.000 0.443 174 E N -0.564 119.493 120.200 -0.239 0.000 2.338 174 E HA -0.114 4.236 4.350 0.000 0.000 0.197 174 E C 1.534 178.069 176.600 -0.108 0.000 1.007 174 E CA 0.614 56.912 56.400 -0.169 0.000 0.849 174 E CB 0.124 29.680 29.700 -0.239 0.000 0.774 174 E HN 0.412 nan 8.360 nan 0.000 0.506 175 A N 1.966 124.693 122.820 -0.154 0.000 1.972 175 A HA -0.132 4.188 4.320 0.000 0.000 0.219 175 A C 1.715 179.260 177.584 -0.066 0.000 1.467 175 A CA 0.891 52.880 52.037 -0.081 0.000 0.631 175 A CB -0.724 18.214 19.000 -0.104 0.000 1.143 175 A HN 0.289 nan 8.150 nan 0.000 0.502 176 N N 1.760 120.407 118.700 -0.089 0.000 2.242 176 N HA -0.286 4.454 4.740 0.000 0.000 0.191 176 N C 1.349 176.827 175.510 -0.054 0.000 1.005 176 N CA 1.776 54.782 53.050 -0.074 0.000 0.877 176 N CB -0.865 37.573 38.487 -0.082 0.000 0.983 176 N HN 0.679 nan 8.380 nan 0.000 0.439 177 N N 1.499 120.167 118.700 -0.054 0.000 2.043 177 N HA -0.157 4.583 4.740 0.000 0.000 0.193 177 N C 1.404 176.900 175.510 -0.024 0.000 1.037 177 N CA 1.670 54.698 53.050 -0.038 0.000 0.851 177 N CB -0.183 38.282 38.487 -0.036 0.000 1.027 177 N HN 0.436 nan 8.380 nan 0.000 0.422 178 L N -1.221 119.992 121.223 -0.016 0.000 2.275 178 L HA 0.149 4.489 4.340 0.000 0.000 0.215 178 L C 1.567 178.429 176.870 -0.014 0.000 1.119 178 L CA 0.897 55.732 54.840 -0.008 0.000 0.790 178 L CB -0.573 41.488 42.059 0.003 0.000 0.919 178 L HN 0.414 nan 8.230 nan 0.000 0.443 179 G N 0.357 109.144 108.800 -0.021 0.000 2.141 179 G HA2 -0.149 3.811 3.960 0.000 0.000 0.164 179 G HA3 -0.149 3.811 3.960 0.000 0.000 0.164 179 G C 0.009 174.896 174.900 -0.021 0.000 1.009 179 G CA -0.598 44.489 45.100 -0.020 0.000 0.677 179 G HN 0.092 nan 8.290 nan 0.000 0.508 180 I N 0.878 121.431 120.570 -0.029 0.000 2.474 180 I HA 0.305 4.475 4.170 0.000 0.000 0.287 180 I C -1.471 174.593 176.117 -0.088 0.000 1.048 180 I CA -2.784 58.498 61.300 -0.031 0.000 1.383 180 I CB 0.155 38.150 38.000 -0.008 0.000 1.412 180 I HN -0.135 nan 8.210 nan 0.000 0.531 181 P HA 0.026 nan 4.420 nan 0.000 0.269 181 P C -0.663 176.329 177.300 -0.513 0.000 1.211 181 P CA 0.089 62.988 63.100 -0.335 0.000 0.781 181 P CB 0.480 31.938 31.700 -0.403 0.000 0.877 182 V N 2.474 122.015 119.914 -0.622 0.000 2.385 182 V HA 0.355 4.475 4.120 0.000 0.000 0.277 182 V C -0.650 175.221 176.094 -0.372 0.000 1.012 182 V CA -0.276 61.769 62.300 -0.426 0.000 0.832 182 V CB -0.033 31.676 31.823 -0.191 0.000 1.028 182 V HN 0.334 nan 8.190 nan 0.000 0.436 183 F N 2.621 122.628 119.950 0.095 0.000 2.436 183 F HA 0.920 5.448 4.527 0.000 0.000 0.340 183 F C 0.444 176.167 175.800 -0.128 0.000 1.113 183 F CA -0.668 57.408 58.000 0.126 0.000 1.022 183 F CB 2.059 41.233 39.000 0.290 0.000 1.128 183 F HN 0.586 nan 8.300 nan 0.000 0.466 184 A N 2.790 125.621 122.820 0.018 0.000 2.590 184 A HA 0.600 4.920 4.320 0.000 0.000 0.296 184 A C -1.312 176.198 177.584 -0.124 0.000 1.050 184 A CA -0.744 51.158 52.037 -0.225 0.000 0.697 184 A CB 0.864 19.754 19.000 -0.183 0.000 1.277 184 A HN 0.721 nan 8.150 nan 0.000 0.411 185 I N 2.909 123.384 120.570 -0.159 0.000 2.329 185 I HA 0.294 4.464 4.170 0.000 0.000 0.295 185 I C 0.671 176.735 176.117 -0.088 0.000 1.109 185 I CA -0.333 60.911 61.300 -0.093 0.000 1.297 185 I CB 0.569 38.532 38.000 -0.061 0.000 1.433 185 I HN 0.588 nan 8.210 nan 0.000 0.509 186 V N 3.867 123.713 119.914 -0.115 0.000 3.262 186 V HA 0.692 4.812 4.120 0.000 0.000 0.313 186 V C -0.399 175.660 176.094 -0.058 0.000 1.070 186 V CA -0.368 61.872 62.300 -0.100 0.000 1.049 186 V CB 1.829 33.553 31.823 -0.165 0.000 1.157 186 V HN 0.854 nan 8.190 nan 0.000 0.454 187 D N -0.254 120.140 120.400 -0.009 0.000 2.625 187 D HA 0.169 4.809 4.640 0.000 0.000 0.203 187 D C 0.187 176.520 176.300 0.055 0.000 1.230 187 D CA 0.369 54.401 54.000 0.054 0.000 0.784 187 D CB 1.033 41.898 40.800 0.108 0.000 1.936 187 D HN 1.432 nan 8.370 nan 0.000 0.522 188 T N 2.646 117.256 114.554 0.094 0.000 13.084 188 T HA -0.468 3.882 4.350 0.000 0.000 0.413 188 T C 1.509 176.215 174.700 0.011 0.000 1.448 188 T CA 2.410 64.557 62.100 0.079 0.000 2.331 188 T CB -2.224 66.663 68.868 0.032 0.000 2.773 188 T HN 0.720 nan 8.240 nan 0.000 0.614 189 N N 3.384 122.078 118.700 -0.010 0.000 2.334 189 N HA -0.014 4.726 4.740 0.000 0.000 0.187 189 N C 0.839 176.333 175.510 -0.028 0.000 1.016 189 N CA 1.355 54.395 53.050 -0.017 0.000 0.879 189 N CB -1.043 37.448 38.487 0.006 0.000 0.965 189 N HN 0.770 nan 8.380 nan 0.000 0.438 190 S N 0.363 116.054 115.700 -0.016 0.000 2.572 190 S HA 0.041 4.511 4.470 0.000 0.000 0.267 190 S C -0.183 174.396 174.600 -0.035 0.000 1.361 190 S CA 0.014 58.200 58.200 -0.023 0.000 1.009 190 S CB 0.381 63.566 63.200 -0.025 0.000 0.888 190 S HN 0.320 nan 8.310 nan 0.000 0.553 191 D N 0.576 120.953 120.400 -0.039 0.000 2.542 191 D HA 0.337 4.977 4.640 0.000 0.000 0.252 191 D C -1.702 174.573 176.300 -0.043 0.000 1.222 191 D CA -1.820 52.157 54.000 -0.039 0.000 0.895 191 D CB 1.550 42.327 40.800 -0.037 0.000 1.207 191 D HN 0.137 nan 8.370 nan 0.000 0.558 192 P HA -0.006 nan 4.420 nan 0.000 0.233 192 P C 0.292 177.568 177.300 -0.041 0.000 1.167 192 P CA 0.328 63.399 63.100 -0.047 0.000 0.770 192 P CB 0.693 32.376 31.700 -0.029 0.000 0.837 193 D N 0.620 121.000 120.400 -0.034 0.000 2.271 193 D HA -0.101 4.539 4.640 0.000 0.000 0.207 193 D C 2.080 178.351 176.300 -0.048 0.000 0.983 193 D CA 1.647 55.624 54.000 -0.038 0.000 0.878 193 D CB -0.814 39.965 40.800 -0.036 0.000 0.920 193 D HN 0.287 nan 8.370 nan 0.000 0.479 194 G N -0.737 108.030 108.800 -0.055 0.000 3.126 194 G HA2 0.227 4.187 3.960 0.000 0.000 0.224 194 G HA3 0.227 4.187 3.960 0.000 0.000 0.224 194 G C 0.112 174.966 174.900 -0.077 0.000 1.142 194 G CA -0.152 44.908 45.100 -0.066 0.000 0.759 194 G HN 0.104 nan 8.290 nan 0.000 0.550 195 V N 1.132 121.004 119.914 -0.071 0.000 2.495 195 V HA 0.277 4.397 4.120 0.000 0.000 0.298 195 V C -0.089 175.966 176.094 -0.066 0.000 1.031 195 V CA -0.579 61.679 62.300 -0.069 0.000 0.871 195 V CB 1.890 33.675 31.823 -0.064 0.000 0.988 195 V HN 0.337 nan 8.190 nan 0.000 0.432 196 D N 2.581 122.945 120.400 -0.060 0.000 2.277 196 D HA 0.085 4.725 4.640 0.000 0.000 0.209 196 D C 0.066 176.235 176.300 -0.218 0.000 0.970 196 D CA 0.592 54.518 54.000 -0.124 0.000 0.874 196 D CB 0.171 40.905 40.800 -0.109 0.000 0.982 196 D HN 0.426 nan 8.370 nan 0.000 0.504 197 F N 1.959 121.914 119.950 0.008 0.000 2.310 197 F HA 0.277 4.804 4.527 0.000 0.000 0.365 197 F C -0.069 175.771 175.800 0.066 0.000 1.080 197 F CA -1.281 56.793 58.000 0.124 0.000 1.187 197 F CB 0.912 40.155 39.000 0.405 0.000 1.465 197 F HN -0.236 nan 8.300 nan 0.000 0.496 198 V N 2.324 122.268 119.914 0.050 0.000 2.649 198 V HA 0.419 4.539 4.120 0.000 0.000 0.292 198 V C 0.187 176.224 176.094 -0.095 0.000 1.055 198 V CA -0.615 61.630 62.300 -0.093 0.000 1.023 198 V CB 1.206 32.849 31.823 -0.299 0.000 0.992 198 V HN 0.511 nan 8.190 nan 0.000 0.480 199 I N 3.412 123.894 120.570 -0.146 0.000 2.719 199 I HA 0.332 4.503 4.170 0.000 0.000 0.275 199 I C -2.644 173.330 176.117 -0.238 0.000 1.228 199 I CA -1.620 59.576 61.300 -0.173 0.000 1.035 199 I CB 1.660 39.646 38.000 -0.025 0.000 1.286 199 I HN 0.430 nan 8.210 nan 0.000 0.531 200 P HA 0.243 nan 4.420 nan 0.000 0.264 200 P C 0.250 177.503 177.300 -0.079 0.000 1.183 200 P CA 0.886 63.864 63.100 -0.204 0.000 0.763 200 P CB 1.384 32.967 31.700 -0.194 0.000 0.807 201 G N 1.484 110.306 108.800 0.036 0.000 2.328 201 G HA2 0.075 4.035 3.960 0.000 0.000 0.299 201 G HA3 0.075 4.035 3.960 0.000 0.000 0.299 201 G C -1.088 173.917 174.900 0.175 0.000 1.435 201 G CA -0.959 44.258 45.100 0.194 0.000 0.865 201 G HN 0.579 nan 8.290 nan 0.000 0.601 202 N N 0.018 118.899 118.700 0.303 0.000 2.232 202 N HA 0.072 4.812 4.740 0.000 0.000 0.251 202 N C 1.399 176.904 175.510 -0.007 0.000 1.242 202 N CA 1.088 54.169 53.050 0.052 0.000 0.837 202 N CB 0.794 39.235 38.487 -0.076 0.000 1.079 202 N HN 0.624 nan 8.380 nan 0.000 0.461 203 D N 0.368 120.729 120.400 -0.066 0.000 2.346 203 D HA 0.037 4.678 4.640 0.000 0.000 0.206 203 D C 0.024 176.272 176.300 -0.087 0.000 1.001 203 D CA 0.603 54.588 54.000 -0.025 0.000 0.871 203 D CB 0.153 41.014 40.800 0.102 0.000 0.943 203 D HN 0.604 nan 8.370 nan 0.000 0.518 204 D N -0.397 119.885 120.400 -0.196 0.000 3.577 204 D HA 0.571 5.212 4.640 0.000 0.000 0.195 204 D C -1.050 175.195 176.300 -0.091 0.000 1.366 204 D CA 0.966 54.889 54.000 -0.128 0.000 1.184 204 D CB 0.664 41.365 40.800 -0.165 0.000 1.206 204 D HN 0.147 nan 8.370 nan 0.000 0.525 205 A N 0.152 122.923 122.820 -0.082 0.000 1.745 205 A HA -0.131 4.189 4.320 0.000 0.000 0.374 205 A C 1.071 178.661 177.584 0.009 0.000 0.861 205 A CA 0.369 52.389 52.037 -0.028 0.000 0.509 205 A CB -1.507 17.476 19.000 -0.029 0.000 2.176 205 A HN 0.463 nan 8.150 nan 0.000 0.304 206 I N 1.384 121.966 120.570 0.019 0.000 2.381 206 I HA -0.254 3.916 4.170 0.000 0.000 0.255 206 I C 2.323 178.461 176.117 0.035 0.000 1.140 206 I CA 2.462 63.778 61.300 0.027 0.000 1.404 206 I CB -0.958 37.057 38.000 0.026 0.000 1.075 206 I HN 0.821 nan 8.210 nan 0.000 0.433 207 R N 1.198 121.725 120.500 0.044 0.000 2.048 207 R HA 0.169 4.509 4.340 0.000 0.000 0.221 207 R C 2.420 178.756 176.300 0.059 0.000 1.174 207 R CA 1.572 57.703 56.100 0.053 0.000 0.971 207 R CB -0.949 29.391 30.300 0.067 0.000 0.863 207 R HN 0.236 nan 8.270 nan 0.000 0.439 208 A N 0.612 123.472 122.820 0.066 0.000 1.997 208 A HA -0.191 4.129 4.320 0.000 0.000 0.221 208 A C 2.192 179.813 177.584 0.062 0.000 1.172 208 A CA 2.138 54.214 52.037 0.063 0.000 0.645 208 A CB -1.184 17.858 19.000 0.069 0.000 0.813 208 A HN 0.291 nan 8.150 nan 0.000 0.454 209 V N -2.254 117.696 119.914 0.061 0.000 2.233 209 V HA -0.235 3.885 4.120 0.000 0.000 0.247 209 V C 2.248 178.413 176.094 0.117 0.000 1.050 209 V CA 2.714 65.066 62.300 0.087 0.000 1.010 209 V CB -2.096 29.769 31.823 0.069 0.000 0.637 209 V HN 0.467 nan 8.190 nan 0.000 0.444 210 T N 1.193 115.797 114.554 0.083 0.000 2.915 210 T HA -0.029 4.321 4.350 0.000 0.000 0.269 210 T C 1.989 176.734 174.700 0.076 0.000 1.071 210 T CA 1.353 63.495 62.100 0.071 0.000 1.132 210 T CB -0.401 68.488 68.868 0.035 0.000 0.878 210 T HN 0.264 nan 8.240 nan 0.000 0.479 211 L N 0.108 121.380 121.223 0.082 0.000 1.997 211 L HA -0.177 4.164 4.340 0.000 0.000 0.216 211 L C 2.136 179.088 176.870 0.136 0.000 1.074 211 L CA 2.213 57.100 54.840 0.078 0.000 0.763 211 L CB -0.895 41.201 42.059 0.061 0.000 0.890 211 L HN 0.283 nan 8.230 nan 0.000 0.434 212 Y N -1.248 119.058 120.300 0.010 0.000 2.479 212 Y HA 0.044 4.594 4.550 0.000 0.000 0.283 212 Y C 2.509 178.484 175.900 0.125 0.000 1.109 212 Y CA 0.183 58.307 58.100 0.040 0.000 1.239 212 Y CB -0.019 38.501 38.460 0.100 0.000 1.108 212 Y HN 0.004 nan 8.280 nan 0.000 0.548 213 L N -0.829 120.566 121.223 0.286 0.000 2.064 213 L HA -0.304 4.036 4.340 0.000 0.000 0.216 213 L C 2.189 179.143 176.870 0.139 0.000 1.077 213 L CA 2.027 57.064 54.840 0.328 0.000 0.766 213 L CB -0.837 41.380 42.059 0.263 0.000 0.890 213 L HN 0.423 nan 8.230 nan 0.000 0.435 214 G N -2.188 106.621 108.800 0.015 0.000 2.545 214 G HA2 0.006 3.966 3.960 0.000 0.000 0.212 214 G HA3 0.006 3.966 3.960 0.000 0.000 0.212 214 G C 1.515 176.325 174.900 -0.149 0.000 1.144 214 G CA 0.436 45.492 45.100 -0.072 0.000 0.813 214 G HN 0.450 nan 8.290 nan 0.000 0.531 215 A N 0.445 123.152 122.820 -0.189 0.000 2.272 215 A HA 0.232 4.552 4.320 0.000 0.000 0.213 215 A C 2.231 179.514 177.584 -0.502 0.000 1.183 215 A CA 2.074 53.928 52.037 -0.305 0.000 0.719 215 A CB -0.371 18.462 19.000 -0.277 0.000 0.771 215 A HN 0.891 nan 8.150 nan 0.000 0.484 216 V N -4.814 114.811 119.914 -0.482 0.000 3.029 216 V HA 0.427 4.547 4.120 0.000 0.000 0.230 216 V C 2.292 178.213 176.094 -0.289 0.000 1.254 216 V CA 0.808 62.788 62.300 -0.534 0.000 1.276 216 V CB -0.806 30.491 31.823 -0.878 0.000 1.080 216 V HN 0.274 nan 8.190 nan 0.000 0.495 217 A N 1.243 123.972 122.820 -0.153 0.000 1.902 217 A HA 0.055 4.375 4.320 0.000 0.000 0.217 217 A C 2.428 179.922 177.584 -0.150 0.000 1.181 217 A CA 2.842 54.803 52.037 -0.126 0.000 0.623 217 A CB -1.090 17.767 19.000 -0.237 0.000 0.818 217 A HN 1.065 nan 8.150 nan 0.000 0.443 218 A N -0.155 122.573 122.820 -0.153 0.000 1.858 218 A HA -0.120 4.200 4.320 0.000 0.000 0.216 218 A C 2.369 179.876 177.584 -0.127 0.000 1.190 218 A CA 2.546 54.505 52.037 -0.130 0.000 0.617 218 A CB -1.564 17.365 19.000 -0.119 0.000 0.827 218 A HN 0.763 nan 8.150 nan 0.000 0.443 219 T N -2.024 112.439 114.554 -0.153 0.000 2.977 219 T HA -0.048 4.302 4.350 0.000 0.000 0.271 219 T C 1.591 176.212 174.700 -0.133 0.000 1.105 219 T CA 1.218 63.232 62.100 -0.142 0.000 1.116 219 T CB -0.523 68.242 68.868 -0.173 0.000 0.878 219 T HN 0.077 nan 8.240 nan 0.000 0.509 220 V N 2.985 122.817 119.914 -0.138 0.000 2.255 220 V HA -0.179 3.941 4.120 0.000 0.000 0.243 220 V C 2.972 179.010 176.094 -0.092 0.000 1.038 220 V CA 2.029 64.258 62.300 -0.117 0.000 1.008 220 V CB -0.726 31.033 31.823 -0.106 0.000 0.645 220 V HN 0.596 nan 8.190 nan 0.000 0.449 221 R N 0.695 121.140 120.500 -0.091 0.000 2.133 221 R HA -0.232 4.108 4.340 0.000 0.000 0.247 221 R C 1.928 178.187 176.300 -0.067 0.000 1.151 221 R CA 2.124 58.178 56.100 -0.077 0.000 0.971 221 R CB -0.706 29.546 30.300 -0.079 0.000 0.866 221 R HN 0.470 nan 8.270 nan 0.000 0.447 222 E N 0.736 120.893 120.200 -0.071 0.000 2.038 222 E HA -0.143 4.208 4.350 0.000 0.000 0.195 222 E C 2.222 178.789 176.600 -0.056 0.000 1.000 222 E CA 1.716 58.079 56.400 -0.061 0.000 0.803 222 E CB -0.523 29.137 29.700 -0.066 0.000 0.750 222 E HN 0.682 nan 8.360 nan 0.000 0.448 223 G N 1.321 110.082 108.800 -0.064 0.000 2.509 223 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 223 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 223 G C 1.224 176.096 174.900 -0.047 0.000 1.124 223 G CA -0.124 44.941 45.100 -0.057 0.000 0.776 223 G HN 0.115 nan 8.290 nan 0.000 0.547 224 R N 1.100 121.571 120.500 -0.049 0.000 3.441 224 R HA 0.247 4.587 4.340 0.000 0.000 0.225 224 R C 0.431 176.711 176.300 -0.033 0.000 1.756 224 R CA 0.297 56.373 56.100 -0.040 0.000 1.504 224 R CB -0.698 29.575 30.300 -0.045 0.000 1.183 224 R HN 0.242 nan 8.270 nan 0.000 0.567 225 S N 0.000 115.681 115.700 -0.031 0.000 2.498 225 S HA 0.000 4.470 4.470 0.000 0.000 0.327 225 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 225 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517