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 3e5q_1_B DATA FIRST_RESID 19 DATA SEQUENCE FFPIEKLRNY TQMGLIRDFA KGSAVIMPGE EITSMIFLVE GKIKLDIIFE DATA SEQUENCE DGSEKLLYYA GGNSLIGKLY PTGNNIYATA MEPTRTCWFS EKSLRTVFRT DATA SEQUENCE DEDMIFEIFK NYLTKVAYYA RQVXXXXXXX PTIRILRLFY ELCSSQGKRV DATA SEQUENCE GDTYEITMPL SQKSIGEITG VHHVTVSRVL ACLKRENILD KKKNKIIVYN DATA SEQUENCE LGELKHLS 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 19 F HA 0.000 nan 4.527 nan 0.000 0.279 19 F C 0.000 175.653 175.800 -0.245 0.000 0.967 19 F CA 0.000 57.813 58.000 -0.311 0.000 1.383 19 F CB 0.000 38.921 39.000 -0.132 0.000 1.145 20 F N 2.102 122.063 119.950 0.018 0.000 2.907 20 F HA -0.180 4.343 4.527 -0.007 0.000 0.244 20 F C -2.096 173.713 175.800 0.016 0.000 1.007 20 F CA -0.769 57.210 58.000 -0.035 0.000 0.872 20 F CB -2.191 36.736 39.000 -0.121 0.000 0.767 20 F HN -0.112 nan 8.300 nan 0.000 0.837 21 P HA 0.028 nan 4.420 nan 0.000 0.266 21 P C 0.441 177.849 177.300 0.180 0.000 1.180 21 P CA 0.440 63.651 63.100 0.185 0.000 0.765 21 P CB 0.943 32.737 31.700 0.157 0.000 0.806 22 I N -0.404 120.300 120.570 0.223 0.000 2.976 22 I HA 0.212 4.347 4.170 -0.058 0.000 0.328 22 I C 1.197 177.394 176.117 0.133 0.000 1.396 22 I CA -0.451 60.938 61.300 0.148 0.000 0.869 22 I CB 0.108 38.163 38.000 0.092 0.000 2.156 22 I HN 0.164 nan 8.210 nan 0.000 0.595 23 E N 2.192 122.489 120.200 0.161 0.000 2.055 23 E HA -0.351 3.965 4.350 -0.058 0.000 0.209 23 E C 1.829 178.466 176.600 0.062 0.000 1.036 23 E CA 2.604 59.102 56.400 0.164 0.000 0.849 23 E CB 0.117 29.895 29.700 0.131 0.000 0.767 23 E HN 0.641 nan 8.360 nan 0.000 0.461 24 K N -0.044 120.391 120.400 0.058 0.000 2.209 24 K HA -0.287 3.999 4.320 -0.058 0.000 0.220 24 K C 1.812 178.459 176.600 0.077 0.000 1.002 24 K CA 2.018 58.344 56.287 0.065 0.000 0.947 24 K CB -0.846 31.687 32.500 0.055 0.000 0.891 24 K HN 0.199 nan 8.250 nan 0.000 0.476 25 L N 1.255 122.435 121.223 -0.072 0.000 2.456 25 L HA -0.188 4.118 4.340 -0.058 0.000 0.225 25 L C 1.773 178.475 176.870 -0.281 0.000 1.142 25 L CA 1.644 56.345 54.840 -0.231 0.000 0.796 25 L CB -0.389 41.331 42.059 -0.565 0.000 0.920 25 L HN 0.247 nan 8.230 nan 0.000 0.446 26 R N -1.094 119.307 120.500 -0.165 0.000 2.115 26 R HA -0.060 4.245 4.340 -0.058 0.000 0.226 26 R C 1.705 178.033 176.300 0.047 0.000 1.100 26 R CA 1.273 57.365 56.100 -0.013 0.000 0.980 26 R CB -0.677 29.728 30.300 0.175 0.000 0.875 26 R HN 0.550 nan 8.270 nan 0.000 0.445 27 N N 0.044 118.758 118.700 0.023 0.000 2.580 27 N HA -0.201 4.505 4.740 -0.058 0.000 0.193 27 N C 0.259 175.596 175.510 -0.288 0.000 1.075 27 N CA 0.973 53.938 53.050 -0.142 0.000 0.921 27 N CB -0.032 38.292 38.487 -0.272 0.000 0.950 27 N HN 0.340 nan 8.380 nan 0.000 0.449 28 Y N -1.234 119.066 120.300 -0.001 0.000 2.641 28 Y HA 0.118 4.636 4.550 -0.053 0.000 0.248 28 Y C 1.658 177.669 175.900 0.185 0.000 1.170 28 Y CA -0.224 57.907 58.100 0.051 0.000 1.201 28 Y CB 0.524 38.976 38.460 -0.014 0.000 1.232 28 Y HN 0.078 nan 8.280 nan 0.000 0.537 29 T N -1.936 112.785 114.554 0.278 0.000 2.995 29 T HA -0.175 4.140 4.350 -0.058 0.000 0.269 29 T C 1.845 176.599 174.700 0.089 0.000 1.091 29 T CA 0.907 63.172 62.100 0.274 0.000 1.128 29 T CB -0.027 68.999 68.868 0.263 0.000 0.891 29 T HN 0.290 nan 8.240 nan 0.000 0.492 30 Q N 1.458 121.302 119.800 0.074 0.000 2.291 30 Q HA 0.082 4.388 4.340 -0.058 0.000 0.205 30 Q C 1.642 177.640 176.000 -0.002 0.000 0.970 30 Q CA 0.935 56.750 55.803 0.019 0.000 0.876 30 Q CB -0.822 27.921 28.738 0.008 0.000 0.935 30 Q HN 0.441 nan 8.270 nan 0.000 0.455 31 M N 1.316 120.942 119.600 0.044 0.000 2.747 31 M HA 0.159 4.604 4.480 -0.058 0.000 0.221 31 M C 0.567 176.756 176.300 -0.185 0.000 1.107 31 M CA 0.545 55.850 55.300 0.008 0.000 1.031 31 M CB 0.173 32.855 32.600 0.137 0.000 1.727 31 M HN 0.303 nan 8.290 nan 0.000 0.517 32 G N -0.903 107.723 108.800 -0.291 0.000 3.108 32 G HA2 0.700 4.625 3.960 -0.058 0.000 0.268 32 G HA3 0.700 4.625 3.960 -0.058 0.000 0.268 32 G C -1.333 173.425 174.900 -0.237 0.000 1.361 32 G CA -0.728 44.068 45.100 -0.507 0.000 1.047 32 G HN 0.075 nan 8.290 nan 0.000 0.540 33 L N 1.467 122.581 121.223 -0.181 0.000 2.295 33 L HA 0.341 4.647 4.340 -0.058 0.000 0.281 33 L C -0.668 176.194 176.870 -0.012 0.000 1.018 33 L CA -0.752 54.037 54.840 -0.085 0.000 0.841 33 L CB 1.406 43.416 42.059 -0.080 0.000 1.218 33 L HN 0.226 nan 8.230 nan 0.000 0.424 34 I N 4.577 125.138 120.570 -0.016 0.000 2.337 34 I HA 0.259 4.394 4.170 -0.058 0.000 0.291 34 I C 0.410 176.532 176.117 0.008 0.000 1.046 34 I CA -0.045 61.286 61.300 0.052 0.000 1.324 34 I CB 0.686 38.703 38.000 0.028 0.000 1.409 34 I HN 0.510 nan 8.210 nan 0.000 0.494 35 R N 4.914 125.465 120.500 0.084 0.000 2.439 35 R HA 0.461 4.766 4.340 -0.058 0.000 0.310 35 R C -1.128 175.179 176.300 0.012 0.000 0.955 35 R CA -0.911 55.140 56.100 -0.083 0.000 0.853 35 R CB 2.098 32.233 30.300 -0.274 0.000 1.171 35 R HN 0.420 nan 8.270 nan 0.000 0.449 36 D N 2.361 122.691 120.400 -0.116 0.000 2.225 36 D HA 0.434 5.039 4.640 -0.058 0.000 0.249 36 D C -0.490 175.701 176.300 -0.182 0.000 1.052 36 D CA 0.167 54.164 54.000 -0.005 0.000 0.909 36 D CB 1.055 41.849 40.800 -0.009 0.000 1.186 36 D HN 0.191 nan 8.370 nan 0.000 0.431 37 F N 0.157 120.114 119.950 0.013 0.000 2.588 37 F HA 0.540 5.033 4.527 -0.056 0.000 0.310 37 F C 0.603 176.402 175.800 -0.001 0.000 1.082 37 F CA -0.984 57.021 58.000 0.008 0.000 0.929 37 F CB 1.463 40.475 39.000 0.020 0.000 1.254 37 F HN 0.302 nan 8.300 nan 0.000 0.455 38 A N 1.759 124.682 122.820 0.172 0.000 2.275 38 A HA 0.434 4.719 4.320 -0.058 0.000 0.282 38 A C -0.014 177.627 177.584 0.095 0.000 1.275 38 A CA -0.555 51.540 52.037 0.097 0.000 0.842 38 A CB 0.381 19.416 19.000 0.059 0.000 1.280 38 A HN 0.601 nan 8.150 nan 0.000 0.508 39 K N 0.060 120.495 120.400 0.058 0.000 2.150 39 K HA 0.383 4.669 4.320 -0.058 0.000 0.261 39 K C 0.544 177.167 176.600 0.037 0.000 1.127 39 K CA 0.749 57.061 56.287 0.041 0.000 0.989 39 K CB -0.483 32.037 32.500 0.032 0.000 1.475 39 K HN 1.257 nan 8.250 nan 0.000 0.391 40 G N 1.549 110.369 108.800 0.032 0.000 2.813 40 G HA2 -0.224 3.701 3.960 -0.058 0.000 0.194 40 G HA3 -0.224 3.701 3.960 -0.058 0.000 0.194 40 G C -0.221 174.696 174.900 0.029 0.000 1.010 40 G CA -0.006 45.110 45.100 0.026 0.000 0.771 40 G HN 0.559 nan 8.290 nan 0.000 0.485 41 S N 1.147 116.887 115.700 0.067 0.000 2.516 41 S HA 0.632 5.068 4.470 -0.058 0.000 0.282 41 S C 0.780 175.413 174.600 0.055 0.000 1.286 41 S CA 0.427 58.691 58.200 0.107 0.000 1.066 41 S CB 1.619 64.927 63.200 0.179 0.000 0.884 41 S HN 1.842 nan 8.310 nan 0.000 0.491 42 A N 3.512 126.330 122.820 -0.005 0.000 2.567 42 A HA 0.302 4.587 4.320 -0.058 0.000 0.240 42 A C 1.002 178.526 177.584 -0.101 0.000 1.053 42 A CA -0.470 51.464 52.037 -0.172 0.000 0.755 42 A CB -0.117 18.798 19.000 -0.141 0.000 0.978 42 A HN 0.947 nan 8.150 nan 0.000 0.507 43 V N 3.697 123.434 119.914 -0.296 0.000 2.690 43 V HA 0.143 4.228 4.120 -0.058 0.000 0.240 43 V C 0.893 176.918 176.094 -0.116 0.000 1.078 43 V CA 0.749 62.806 62.300 -0.405 0.000 1.102 43 V CB -0.156 31.269 31.823 -0.663 0.000 0.800 43 V HN 0.739 nan 8.190 nan 0.000 0.479 44 I N 0.837 121.299 120.570 -0.180 0.000 2.441 44 I HA 0.343 4.479 4.170 -0.058 0.000 0.295 44 I C -0.158 175.903 176.117 -0.094 0.000 0.994 44 I CA -0.280 60.983 61.300 -0.061 0.000 1.144 44 I CB 1.804 39.756 38.000 -0.080 0.000 1.314 44 I HN 0.178 nan 8.210 nan 0.000 0.445 45 M N 6.882 126.506 119.600 0.040 0.000 2.159 45 M HA 0.282 4.728 4.480 -0.058 0.000 0.293 45 M C -2.123 174.316 176.300 0.231 0.000 1.186 45 M CA -1.637 53.736 55.300 0.122 0.000 1.073 45 M CB 0.379 33.071 32.600 0.152 0.000 1.419 45 M HN 0.206 nan 8.290 nan 0.000 0.490 46 P HA 0.201 nan 4.420 nan 0.000 0.225 46 P C 0.337 177.714 177.300 0.129 0.000 1.813 46 P CA 0.406 63.671 63.100 0.276 0.000 1.013 46 P CB -0.410 31.365 31.700 0.125 0.000 1.961 47 G N 1.079 109.943 108.800 0.106 0.000 2.154 47 G HA2 -0.199 3.727 3.960 -0.058 0.000 0.186 47 G HA3 -0.199 3.727 3.960 -0.058 0.000 0.186 47 G C 0.005 174.949 174.900 0.074 0.000 1.000 47 G CA -0.221 44.923 45.100 0.073 0.000 0.664 47 G HN 0.591 nan 8.290 nan 0.000 0.513 48 E N 1.010 121.264 120.200 0.091 0.000 2.568 48 E HA 0.168 4.484 4.350 -0.058 0.000 0.262 48 E C 0.357 177.008 176.600 0.084 0.000 0.961 48 E CA 0.258 56.711 56.400 0.089 0.000 0.945 48 E CB 0.404 30.170 29.700 0.110 0.000 0.924 48 E HN 0.410 nan 8.360 nan 0.000 0.467 49 E N 5.488 125.734 120.200 0.076 0.000 2.194 49 E HA 0.146 4.461 4.350 -0.058 0.000 0.284 49 E C -0.756 175.898 176.600 0.090 0.000 1.035 49 E CA -0.589 55.853 56.400 0.070 0.000 0.836 49 E CB 0.610 30.341 29.700 0.053 0.000 1.070 49 E HN 0.438 nan 8.360 nan 0.000 0.401 50 I N 4.551 125.172 120.570 0.084 0.000 2.406 50 I HA 0.156 4.291 4.170 -0.058 0.000 0.290 50 I C 0.272 176.426 176.117 0.062 0.000 0.999 50 I CA -0.522 60.844 61.300 0.110 0.000 1.124 50 I CB 1.536 39.587 38.000 0.084 0.000 1.289 50 I HN 0.567 nan 8.210 nan 0.000 0.441 51 T N 0.286 114.886 114.554 0.076 0.000 3.442 51 T HA 0.429 4.744 4.350 -0.058 0.000 0.295 51 T C 0.069 174.771 174.700 0.004 0.000 1.007 51 T CA -0.479 61.617 62.100 -0.007 0.000 0.962 51 T CB -0.027 68.813 68.868 -0.047 0.000 1.187 51 T HN 0.479 nan 8.240 nan 0.000 0.490 52 S N 1.046 116.772 115.700 0.044 0.000 2.565 52 S HA 0.674 5.109 4.470 -0.058 0.000 0.269 52 S C -1.157 173.457 174.600 0.023 0.000 1.153 52 S CA -1.144 57.102 58.200 0.077 0.000 0.835 52 S CB 1.238 64.566 63.200 0.213 0.000 1.122 52 S HN 0.096 nan 8.310 nan 0.000 0.462 53 M N 1.878 121.539 119.600 0.102 0.000 2.146 53 M HA 0.415 4.860 4.480 -0.058 0.000 0.352 53 M C -0.460 175.879 176.300 0.065 0.000 1.343 53 M CA -1.005 54.346 55.300 0.085 0.000 1.115 53 M CB -0.490 32.185 32.600 0.125 0.000 1.657 53 M HN 0.582 nan 8.290 nan 0.000 0.471 54 I N 4.847 125.326 120.570 -0.152 0.000 2.268 54 I HA 0.099 4.234 4.170 -0.058 0.000 0.290 54 I C -0.332 175.780 176.117 -0.009 0.000 1.125 54 I CA -0.482 60.613 61.300 -0.341 0.000 1.236 54 I CB -0.298 37.311 38.000 -0.652 0.000 1.469 54 I HN 0.470 nan 8.210 nan 0.000 0.512 55 F N 7.575 127.594 119.950 0.116 0.000 2.504 55 F HA 0.258 4.748 4.527 -0.062 0.000 0.369 55 F C -0.431 175.434 175.800 0.108 0.000 1.082 55 F CA -0.220 57.860 58.000 0.133 0.000 1.216 55 F CB 0.534 39.678 39.000 0.240 0.000 1.108 55 F HN 0.260 nan 8.300 nan 0.000 0.554 56 L N 9.178 129.959 121.223 -0.737 0.000 2.276 56 L HA 0.351 4.656 4.340 -0.058 0.000 0.286 56 L C 0.045 176.403 176.870 -0.852 0.000 1.024 56 L CA -0.463 54.039 54.840 -0.565 0.000 0.826 56 L CB 1.511 43.370 42.059 -0.333 0.000 1.211 56 L HN 0.802 nan 8.230 nan 0.000 0.422 57 V N 3.308 122.885 119.914 -0.561 0.000 2.581 57 V HA 0.167 4.252 4.120 -0.058 0.000 0.240 57 V C 0.640 176.635 176.094 -0.164 0.000 1.054 57 V CA 0.805 62.879 62.300 -0.376 0.000 1.076 57 V CB 0.906 32.728 31.823 -0.001 0.000 0.748 57 V HN 0.697 nan 8.190 nan 0.000 0.474 58 E N -0.924 119.210 120.200 -0.109 0.000 2.238 58 E HA 0.668 4.983 4.350 -0.058 0.000 0.267 58 E C -0.009 176.529 176.600 -0.103 0.000 0.887 58 E CA -0.020 56.330 56.400 -0.083 0.000 0.769 58 E CB 1.067 30.751 29.700 -0.027 0.000 1.187 58 E HN 1.334 nan 8.360 nan 0.000 0.416 59 G N 1.543 110.270 108.800 -0.121 0.000 2.396 59 G HA2 0.003 3.928 3.960 -0.058 0.000 0.254 59 G HA3 0.003 3.928 3.960 -0.058 0.000 0.254 59 G C -0.783 174.029 174.900 -0.146 0.000 1.248 59 G CA -0.197 44.841 45.100 -0.103 0.000 1.033 59 G HN 0.720 nan 8.290 nan 0.000 0.502 60 K N -0.909 119.428 120.400 -0.105 0.000 2.546 60 K HA 0.754 5.040 4.320 -0.058 0.000 0.264 60 K C -1.529 175.015 176.600 -0.093 0.000 0.937 60 K CA -1.015 55.215 56.287 -0.095 0.000 0.833 60 K CB 1.641 34.128 32.500 -0.022 0.000 1.378 60 K HN 0.774 nan 8.250 nan 0.000 0.432 61 I N 2.655 123.158 120.570 -0.111 0.000 2.656 61 I HA 0.288 4.424 4.170 -0.058 0.000 0.292 61 I C -1.074 174.853 176.117 -0.317 0.000 1.144 61 I CA -0.903 60.280 61.300 -0.195 0.000 1.038 61 I CB 2.346 40.227 38.000 -0.198 0.000 1.244 61 I HN 0.553 nan 8.210 nan 0.000 0.420 62 K N 6.907 127.059 120.400 -0.413 0.000 2.347 62 K HA 0.471 4.757 4.320 -0.058 0.000 0.262 62 K C -1.586 174.776 176.600 -0.396 0.000 1.052 62 K CA -0.652 55.254 56.287 -0.634 0.000 0.946 62 K CB 0.754 32.897 32.500 -0.595 0.000 1.220 62 K HN 0.451 nan 8.250 nan 0.000 0.450 63 L N 4.720 125.719 121.223 -0.374 0.000 2.283 63 L HA 0.243 4.548 4.340 -0.058 0.000 0.287 63 L C -0.189 176.505 176.870 -0.294 0.000 1.073 63 L CA 0.051 54.682 54.840 -0.347 0.000 0.822 63 L CB 0.749 42.501 42.059 -0.511 0.000 1.186 63 L HN 0.522 nan 8.230 nan 0.000 0.436 64 D N 2.466 122.762 120.400 -0.174 0.000 2.272 64 D HA 0.477 5.082 4.640 -0.058 0.000 0.247 64 D C -0.403 175.812 176.300 -0.141 0.000 0.990 64 D CA -0.380 53.552 54.000 -0.113 0.000 0.931 64 D CB 2.617 43.410 40.800 -0.013 0.000 1.195 64 D HN 0.288 nan 8.370 nan 0.000 0.477 65 I N 0.961 121.402 120.570 -0.215 0.000 2.392 65 I HA 0.302 4.438 4.170 -0.058 0.000 0.295 65 I C -0.807 175.094 176.117 -0.360 0.000 0.985 65 I CA -0.722 60.390 61.300 -0.313 0.000 1.221 65 I CB 0.807 38.532 38.000 -0.459 0.000 1.366 65 I HN 0.171 nan 8.210 nan 0.000 0.467 66 I N 8.591 129.023 120.570 -0.230 0.000 2.291 66 I HA 0.226 4.361 4.170 -0.058 0.000 0.290 66 I C -0.308 175.713 176.117 -0.159 0.000 1.050 66 I CA 0.093 61.303 61.300 -0.150 0.000 1.245 66 I CB 0.113 38.074 38.000 -0.065 0.000 1.405 66 I HN 0.318 nan 8.210 nan 0.000 0.478 67 F N 4.414 124.380 119.950 0.027 0.000 2.480 67 F HA 0.069 4.561 4.527 -0.059 0.000 0.319 67 F C 1.981 177.798 175.800 0.028 0.000 1.230 67 F CA -0.098 57.923 58.000 0.035 0.000 1.285 67 F CB 0.425 39.455 39.000 0.050 0.000 1.208 67 F HN 0.556 nan 8.300 nan 0.000 0.579 68 E N 0.882 121.232 120.200 0.250 0.000 2.482 68 E HA -0.129 4.187 4.350 -0.058 0.000 0.196 68 E C 0.950 177.620 176.600 0.116 0.000 1.047 68 E CA 0.981 57.463 56.400 0.137 0.000 0.869 68 E CB -0.712 29.051 29.700 0.105 0.000 0.836 68 E HN 0.853 nan 8.360 nan 0.000 0.520 69 D N 1.583 122.065 120.400 0.137 0.000 2.081 69 D HA -0.142 4.464 4.640 -0.058 0.000 0.194 69 D C 1.515 177.857 176.300 0.070 0.000 0.986 69 D CA 1.949 56.002 54.000 0.087 0.000 0.837 69 D CB -0.251 40.589 40.800 0.067 0.000 0.985 69 D HN 0.355 nan 8.370 nan 0.000 0.448 70 G N -0.127 108.725 108.800 0.087 0.000 4.491 70 G HA2 -0.009 3.916 3.960 -0.058 0.000 0.216 70 G HA3 -0.009 3.916 3.960 -0.058 0.000 0.216 70 G C 0.375 175.320 174.900 0.076 0.000 0.705 70 G CA 0.491 45.625 45.100 0.056 0.000 0.832 70 G HN 0.677 nan 8.290 nan 0.000 0.602 71 S N -0.155 115.635 115.700 0.151 0.000 2.641 71 S HA 0.684 5.119 4.470 -0.058 0.000 0.261 71 S C 0.773 175.516 174.600 0.239 0.000 1.257 71 S CA 0.736 59.048 58.200 0.186 0.000 0.983 71 S CB 2.519 65.825 63.200 0.177 0.000 0.990 71 S HN 0.062 nan 8.310 nan 0.000 0.572 72 E N 0.150 120.484 120.200 0.223 0.000 2.625 72 E HA 0.318 4.634 4.350 -0.058 0.000 0.185 72 E C -0.931 175.745 176.600 0.126 0.000 1.085 72 E CA 0.283 56.754 56.400 0.118 0.000 1.137 72 E CB -0.067 29.675 29.700 0.071 0.000 1.687 72 E HN 0.621 nan 8.360 nan 0.000 0.512 73 K N 0.537 121.038 120.400 0.169 0.000 7.036 73 K HA -0.179 4.106 4.320 -0.058 0.000 0.759 73 K C -0.187 176.470 176.600 0.095 0.000 2.417 73 K CA 0.315 56.720 56.287 0.197 0.000 1.750 73 K CB -1.128 31.648 32.500 0.461 0.000 1.984 73 K HN 0.388 nan 8.250 nan 0.000 0.300 74 L N 2.396 123.686 121.223 0.111 0.000 2.461 74 L HA 0.114 4.419 4.340 -0.058 0.000 0.259 74 L C 1.628 178.545 176.870 0.079 0.000 1.248 74 L CA 0.389 55.288 54.840 0.099 0.000 0.823 74 L CB 0.304 42.468 42.059 0.174 0.000 1.111 74 L HN 0.733 nan 8.230 nan 0.000 0.516 75 L N -0.428 120.829 121.223 0.056 0.000 2.511 75 L HA 0.295 4.600 4.340 -0.058 0.000 0.173 75 L C -1.405 175.606 176.870 0.236 0.000 1.160 75 L CA -0.474 54.394 54.840 0.047 0.000 0.964 75 L CB 0.748 42.662 42.059 -0.242 0.000 1.892 75 L HN 0.725 nan 8.230 nan 0.000 0.497 76 Y N -3.488 116.960 120.300 0.246 0.000 2.583 76 Y HA 0.490 5.010 4.550 -0.050 0.000 0.330 76 Y C -1.444 174.644 175.900 0.314 0.000 1.185 76 Y CA -1.669 56.630 58.100 0.333 0.000 1.107 76 Y CB -0.115 38.563 38.460 0.364 0.000 1.344 76 Y HN -0.108 nan 8.280 nan 0.000 0.463 77 Y N 1.703 122.212 120.300 0.347 0.000 2.295 77 Y HA 0.707 5.221 4.550 -0.060 0.000 0.331 77 Y C 0.343 176.509 175.900 0.444 0.000 1.311 77 Y CA -0.627 57.656 58.100 0.305 0.000 1.430 77 Y CB 1.367 39.984 38.460 0.262 0.000 1.339 77 Y HN 0.862 nan 8.280 nan 0.000 0.552 78 A N 0.609 123.698 122.820 0.449 0.000 2.446 78 A HA 0.656 4.941 4.320 -0.058 0.000 0.282 78 A C 0.019 177.579 177.584 -0.040 0.000 1.102 78 A CA -0.057 52.142 52.037 0.271 0.000 0.737 78 A CB 0.219 19.293 19.000 0.124 0.000 1.212 78 A HN 0.853 nan 8.150 nan 0.000 0.434 79 G N 0.716 109.149 108.800 -0.611 0.000 2.531 79 G HA2 0.561 4.486 3.960 -0.058 0.000 0.281 79 G HA3 0.561 4.486 3.960 -0.058 0.000 0.281 79 G C 0.462 174.838 174.900 -0.874 0.000 1.382 79 G CA -0.170 43.824 45.100 -1.844 0.000 1.045 79 G HN 1.262 nan 8.290 nan 0.000 0.533 80 G N -1.051 107.307 108.800 -0.736 0.000 2.364 80 G HA2 0.389 4.314 3.960 -0.058 0.000 0.267 80 G HA3 0.389 4.314 3.960 -0.058 0.000 0.267 80 G C 0.312 175.021 174.900 -0.317 0.000 1.233 80 G CA 0.245 45.102 45.100 -0.404 0.000 0.885 80 G HN 0.679 nan 8.290 nan 0.000 0.490 81 N N -0.628 117.883 118.700 -0.315 0.000 2.954 81 N HA -0.178 4.527 4.740 -0.058 0.000 0.183 81 N C 0.842 176.375 175.510 0.039 0.000 1.008 81 N CA 0.862 53.853 53.050 -0.098 0.000 1.049 81 N CB -1.330 37.199 38.487 0.071 0.000 0.988 81 N HN 0.711 nan 8.380 nan 0.000 0.551 82 S N 0.252 115.905 115.700 -0.078 0.000 2.634 82 S HA 0.639 5.074 4.470 -0.058 0.000 0.261 82 S C 0.143 174.799 174.600 0.094 0.000 1.271 82 S CA -0.544 57.694 58.200 0.063 0.000 0.985 82 S CB 2.179 65.422 63.200 0.073 0.000 0.968 82 S HN 0.293 nan 8.310 nan 0.000 0.568 83 L N 1.128 122.433 121.223 0.136 0.000 2.410 83 L HA 0.736 5.041 4.340 -0.058 0.000 0.270 83 L C -0.682 176.270 176.870 0.136 0.000 0.983 83 L CA -0.557 54.380 54.840 0.161 0.000 0.822 83 L CB 1.356 43.541 42.059 0.210 0.000 1.285 83 L HN 0.912 nan 8.230 nan 0.000 0.409 84 I N 1.184 121.815 120.570 0.102 0.000 3.580 84 I HA 1.033 5.169 4.170 -0.058 0.000 0.296 84 I C 0.399 176.539 176.117 0.039 0.000 1.146 84 I CA -0.372 60.997 61.300 0.115 0.000 1.051 84 I CB 1.661 39.720 38.000 0.099 0.000 1.364 84 I HN 0.840 nan 8.210 nan 0.000 0.482 85 G N 1.479 110.274 108.800 -0.010 0.000 2.782 85 G HA2 0.046 3.971 3.960 -0.058 0.000 0.228 85 G HA3 0.046 3.971 3.960 -0.058 0.000 0.228 85 G C -1.017 173.896 174.900 0.021 0.000 1.372 85 G CA 0.096 45.161 45.100 -0.059 0.000 0.862 85 G HN 1.367 nan 8.290 nan 0.000 0.547 86 K N -2.110 118.289 120.400 -0.002 0.000 2.685 86 K HA 0.471 4.756 4.320 -0.058 0.000 0.290 86 K C -1.302 175.293 176.600 -0.008 0.000 1.018 86 K CA -0.954 55.346 56.287 0.022 0.000 0.860 86 K CB 0.798 33.328 32.500 0.050 0.000 1.498 86 K HN 1.015 nan 8.250 nan 0.000 0.390 87 L N 1.430 122.643 121.223 -0.017 0.000 3.017 87 L HA 0.457 4.763 4.340 -0.058 0.000 0.255 87 L C -1.521 174.747 176.870 -1.003 0.000 1.247 87 L CA -0.260 54.392 54.840 -0.313 0.000 1.038 87 L CB -1.069 40.867 42.059 -0.204 0.000 1.380 87 L HN 0.623 nan 8.230 nan 0.000 0.548 88 Y N -1.410 118.894 120.300 0.006 0.000 2.522 88 Y HA 0.233 4.750 4.550 -0.056 0.000 0.326 88 Y C -2.270 173.633 175.900 0.006 0.000 1.198 88 Y CA -1.960 56.140 58.100 -0.000 0.000 1.112 88 Y CB 0.958 39.405 38.460 -0.021 0.000 1.342 88 Y HN -0.068 nan 8.280 nan 0.000 0.460 89 P HA -0.113 nan 4.420 nan 0.000 0.252 89 P C 0.493 177.857 177.300 0.106 0.000 1.147 89 P CA 0.990 64.152 63.100 0.104 0.000 0.779 89 P CB 0.197 31.957 31.700 0.099 0.000 0.733 90 T N 0.337 114.934 114.554 0.072 0.000 3.380 90 T HA 0.452 4.767 4.350 -0.058 0.000 0.289 90 T C 1.118 175.832 174.700 0.024 0.000 1.012 90 T CA 0.259 62.389 62.100 0.050 0.000 0.944 90 T CB -0.599 68.300 68.868 0.051 0.000 1.172 90 T HN 0.559 nan 8.240 nan 0.000 0.502 91 G N 1.528 110.343 108.800 0.025 0.000 2.241 91 G HA2 -0.213 3.712 3.960 -0.058 0.000 0.244 91 G HA3 -0.213 3.712 3.960 -0.058 0.000 0.244 91 G C -0.275 174.637 174.900 0.019 0.000 0.998 91 G CA -0.104 45.008 45.100 0.020 0.000 0.621 91 G HN 0.723 nan 8.290 nan 0.000 0.519 92 N N -0.085 118.622 118.700 0.012 0.000 2.229 92 N HA 0.498 5.204 4.740 -0.058 0.000 0.298 92 N C -1.110 174.394 175.510 -0.010 0.000 1.114 92 N CA -0.735 52.311 53.050 -0.007 0.000 0.776 92 N CB 1.400 39.871 38.487 -0.027 0.000 1.501 92 N HN 0.290 nan 8.380 nan 0.000 0.474 93 N N 1.371 120.057 118.700 -0.025 0.000 2.462 93 N HA 0.285 4.990 4.740 -0.058 0.000 0.242 93 N C -0.777 174.709 175.510 -0.040 0.000 1.010 93 N CA -0.436 52.606 53.050 -0.013 0.000 0.939 93 N CB 0.292 38.780 38.487 0.002 0.000 1.127 93 N HN 0.337 nan 8.380 nan 0.000 0.509 94 I N 3.153 123.708 120.570 -0.025 0.000 2.720 94 I HA 0.164 4.299 4.170 -0.058 0.000 0.287 94 I C -0.476 175.677 176.117 0.060 0.000 1.090 94 I CA -0.353 60.925 61.300 -0.038 0.000 1.384 94 I CB 0.337 38.295 38.000 -0.070 0.000 1.420 94 I HN 0.539 nan 8.210 nan 0.000 0.575 95 Y N 4.341 124.573 120.300 -0.113 0.000 2.307 95 Y HA 0.644 5.159 4.550 -0.058 0.000 0.323 95 Y C -0.807 175.023 175.900 -0.117 0.000 1.100 95 Y CA -0.728 57.320 58.100 -0.087 0.000 1.140 95 Y CB 1.381 39.800 38.460 -0.068 0.000 1.159 95 Y HN 0.613 nan 8.280 nan 0.000 0.436 96 A N 4.386 126.924 122.820 -0.471 0.000 2.335 96 A HA 0.685 4.970 4.320 -0.058 0.000 0.304 96 A C -0.787 176.515 177.584 -0.470 0.000 1.118 96 A CA -0.594 51.209 52.037 -0.391 0.000 0.757 96 A CB 1.093 19.908 19.000 -0.308 0.000 1.188 96 A HN 0.591 nan 8.150 nan 0.000 0.460 97 T N 2.134 116.476 114.554 -0.353 0.000 2.837 97 T HA 0.552 4.867 4.350 -0.058 0.000 0.285 97 T C 0.560 175.133 174.700 -0.212 0.000 0.984 97 T CA 0.237 62.179 62.100 -0.264 0.000 1.049 97 T CB 1.234 70.013 68.868 -0.147 0.000 0.947 97 T HN 1.090 nan 8.240 nan 0.000 0.472 98 A N 4.431 127.145 122.820 -0.177 0.000 2.491 98 A HA 0.270 4.555 4.320 -0.058 0.000 0.261 98 A C 1.383 178.928 177.584 -0.066 0.000 1.101 98 A CA -0.303 51.656 52.037 -0.129 0.000 0.772 98 A CB -0.008 18.944 19.000 -0.079 0.000 1.043 98 A HN 0.797 nan 8.150 nan 0.000 0.501 99 M N 0.946 120.510 119.600 -0.059 0.000 2.349 99 M HA 0.059 4.505 4.480 -0.058 0.000 0.266 99 M C 0.911 177.218 176.300 0.012 0.000 1.076 99 M CA 1.259 56.553 55.300 -0.011 0.000 1.126 99 M CB -0.745 31.870 32.600 0.026 0.000 1.392 99 M HN 0.890 nan 8.290 nan 0.000 0.440 100 E N 0.564 120.766 120.200 0.003 0.000 2.392 100 E HA 0.319 4.635 4.350 -0.058 0.000 0.279 100 E C -2.880 173.729 176.600 0.015 0.000 0.964 100 E CA -1.881 54.527 56.400 0.013 0.000 0.777 100 E CB 2.479 32.188 29.700 0.015 0.000 1.249 100 E HN -0.139 nan 8.360 nan 0.000 0.449 101 P HA 0.019 nan 4.420 nan 0.000 0.257 101 P C -0.684 176.641 177.300 0.042 0.000 1.189 101 P CA 0.369 63.496 63.100 0.044 0.000 0.780 101 P CB 0.076 31.797 31.700 0.035 0.000 0.772 102 T N 4.168 118.764 114.554 0.069 0.000 2.863 102 T HA 0.477 4.792 4.350 -0.058 0.000 0.285 102 T C -0.046 174.720 174.700 0.109 0.000 1.009 102 T CA -0.724 61.403 62.100 0.045 0.000 0.989 102 T CB 2.008 70.878 68.868 0.003 0.000 1.004 102 T HN 0.322 nan 8.240 nan 0.000 0.455 103 R N 1.550 122.090 120.500 0.065 0.000 2.514 103 R HA 0.704 5.009 4.340 -0.058 0.000 0.301 103 R C -0.805 175.554 176.300 0.099 0.000 0.962 103 R CA -0.505 55.662 56.100 0.112 0.000 0.882 103 R CB 1.003 31.346 30.300 0.072 0.000 1.143 103 R HN 0.856 nan 8.270 nan 0.000 0.452 104 T N -0.023 114.663 114.554 0.220 0.000 2.909 104 T HA 0.359 4.675 4.350 -0.058 0.000 0.299 104 T C -0.985 173.927 174.700 0.353 0.000 1.073 104 T CA -0.820 61.413 62.100 0.222 0.000 0.999 104 T CB 1.468 70.513 68.868 0.295 0.000 1.098 104 T HN 0.650 nan 8.240 nan 0.000 0.477 105 C N 4.196 123.715 119.300 0.366 0.000 2.291 105 C HA 0.706 5.131 4.460 -0.058 0.000 0.322 105 C C -0.771 174.455 174.990 0.393 0.000 1.205 105 C CA -0.930 58.314 59.018 0.377 0.000 1.495 105 C CB -1.603 26.350 27.740 0.355 0.000 2.127 105 C HN 0.828 nan 8.230 nan 0.000 0.452 106 W N 4.819 126.136 121.300 0.027 0.000 2.238 106 W HA 0.439 5.069 4.660 -0.051 0.000 0.321 106 W C -0.277 176.184 176.519 -0.097 0.000 1.293 106 W CA -0.275 57.111 57.345 0.068 0.000 1.204 106 W CB 0.004 29.495 29.460 0.052 0.000 1.167 106 W HN 0.577 nan 8.180 nan 0.000 0.553 107 F N 3.177 123.251 119.950 0.206 0.000 2.451 107 F HA 0.199 4.696 4.527 -0.051 0.000 0.367 107 F C 0.830 176.679 175.800 0.081 0.000 1.100 107 F CA -1.193 56.874 58.000 0.111 0.000 1.171 107 F CB 0.211 39.240 39.000 0.048 0.000 1.405 107 F HN 0.252 nan 8.300 nan 0.000 0.482 108 S N 0.920 116.748 115.700 0.213 0.000 2.516 108 S HA -0.177 4.259 4.470 -0.058 0.000 0.285 108 S C 1.512 176.169 174.600 0.096 0.000 1.312 108 S CA 0.283 58.557 58.200 0.123 0.000 1.026 108 S CB 0.655 63.901 63.200 0.075 0.000 0.801 108 S HN 0.812 nan 8.310 nan 0.000 0.504 109 E N 1.105 121.329 120.200 0.040 0.000 2.153 109 E HA -0.202 4.113 4.350 -0.058 0.000 0.194 109 E C 1.759 178.381 176.600 0.037 0.000 0.988 109 E CA 1.485 57.908 56.400 0.038 0.000 0.811 109 E CB -0.118 29.576 29.700 -0.011 0.000 0.746 109 E HN 0.747 nan 8.360 nan 0.000 0.466 110 K N 0.545 120.960 120.400 0.025 0.000 2.186 110 K HA -0.025 4.260 4.320 -0.058 0.000 0.202 110 K C 2.041 178.643 176.600 0.002 0.000 1.052 110 K CA 1.449 57.744 56.287 0.014 0.000 0.965 110 K CB -0.208 32.299 32.500 0.011 0.000 0.746 110 K HN 0.097 nan 8.250 nan 0.000 0.457 111 S N 0.511 116.222 115.700 0.019 0.000 2.387 111 S HA -0.090 4.345 4.470 -0.058 0.000 0.226 111 S C 2.029 176.624 174.600 -0.007 0.000 1.026 111 S CA 0.825 59.039 58.200 0.023 0.000 0.972 111 S CB -0.630 62.590 63.200 0.033 0.000 0.814 111 S HN 0.297 nan 8.310 nan 0.000 0.477 112 L N 0.884 122.095 121.223 -0.019 0.000 2.042 112 L HA -0.095 4.210 4.340 -0.058 0.000 0.210 112 L C 3.193 179.687 176.870 -0.627 0.000 1.076 112 L CA 1.509 56.188 54.840 -0.269 0.000 0.749 112 L CB -0.337 41.684 42.059 -0.063 0.000 0.893 112 L HN 0.339 nan 8.230 nan 0.000 0.432 113 R N -0.871 119.503 120.500 -0.210 0.000 2.082 113 R HA -0.183 4.122 4.340 -0.058 0.000 0.234 113 R C 2.186 178.401 176.300 -0.142 0.000 1.136 113 R CA 2.298 58.348 56.100 -0.082 0.000 0.935 113 R CB -0.463 29.849 30.300 0.019 0.000 0.842 113 R HN 0.313 nan 8.270 nan 0.000 0.430 114 T N 0.530 115.022 114.554 -0.103 0.000 2.685 114 T HA -0.181 4.135 4.350 -0.058 0.000 0.268 114 T C 1.831 176.463 174.700 -0.113 0.000 1.034 114 T CA 1.604 63.665 62.100 -0.064 0.000 1.149 114 T CB -0.299 68.554 68.868 -0.026 0.000 0.860 114 T HN 0.012 nan 8.240 nan 0.000 0.449 115 V N 1.260 121.012 119.914 -0.270 0.000 2.220 115 V HA -0.173 3.913 4.120 -0.058 0.000 0.242 115 V C 2.138 178.068 176.094 -0.273 0.000 1.041 115 V CA 2.035 64.140 62.300 -0.325 0.000 0.990 115 V CB -1.038 30.438 31.823 -0.579 0.000 0.634 115 V HN 0.375 nan 8.190 nan 0.000 0.452 116 F N 0.851 120.755 119.950 -0.076 0.000 2.085 116 F HA -0.278 4.220 4.527 -0.048 0.000 0.299 116 F C 2.527 178.299 175.800 -0.047 0.000 1.096 116 F CA 1.848 59.786 58.000 -0.102 0.000 1.227 116 F CB -1.364 37.555 39.000 -0.134 0.000 0.983 116 F HN 0.051 nan 8.300 nan 0.000 0.482 117 R N -0.595 119.967 120.500 0.103 0.000 2.226 117 R HA -0.150 4.155 4.340 -0.058 0.000 0.246 117 R C 1.412 177.753 176.300 0.069 0.000 1.161 117 R CA 1.717 57.860 56.100 0.071 0.000 0.997 117 R CB -0.921 29.407 30.300 0.048 0.000 0.870 117 R HN 0.310 nan 8.270 nan 0.000 0.465 118 T N -1.039 113.561 114.554 0.076 0.000 3.054 118 T HA 0.066 4.381 4.350 -0.058 0.000 0.255 118 T C -0.613 174.173 174.700 0.144 0.000 1.035 118 T CA 0.039 62.205 62.100 0.109 0.000 0.941 118 T CB 0.245 69.206 68.868 0.156 0.000 1.026 118 T HN 0.299 nan 8.240 nan 0.000 0.533 119 D N 0.126 120.594 120.400 0.113 0.000 2.595 119 D HA -0.022 4.584 4.640 -0.058 0.000 0.116 119 D C 0.435 176.792 176.300 0.096 0.000 0.921 119 D CA -0.290 53.779 54.000 0.116 0.000 1.468 119 D CB 0.112 41.027 40.800 0.192 0.000 3.232 119 D HN -0.090 nan 8.370 nan 0.000 0.781 120 E N 1.659 121.918 120.200 0.098 0.000 2.048 120 E HA -0.246 4.069 4.350 -0.058 0.000 0.202 120 E C 0.756 177.417 176.600 0.102 0.000 1.021 120 E CA 1.636 58.094 56.400 0.097 0.000 0.825 120 E CB 0.031 29.813 29.700 0.138 0.000 0.756 120 E HN 0.569 nan 8.360 nan 0.000 0.454 121 D N 0.135 120.612 120.400 0.127 0.000 2.192 121 D HA -0.224 4.381 4.640 -0.058 0.000 0.189 121 D C 1.838 178.193 176.300 0.092 0.000 1.007 121 D CA 1.255 55.342 54.000 0.145 0.000 0.859 121 D CB -0.207 40.643 40.800 0.084 0.000 0.936 121 D HN 0.137 nan 8.370 nan 0.000 0.447 122 M N -0.150 119.454 119.600 0.007 0.000 2.255 122 M HA -0.185 4.260 4.480 -0.058 0.000 0.259 122 M C 2.251 178.476 176.300 -0.125 0.000 1.071 122 M CA 0.865 56.137 55.300 -0.046 0.000 1.074 122 M CB -0.776 31.722 32.600 -0.170 0.000 1.384 122 M HN 0.190 nan 8.290 nan 0.000 0.415 123 I N -0.468 119.891 120.570 -0.351 0.000 2.127 123 I HA -0.322 3.813 4.170 -0.058 0.000 0.241 123 I C 2.185 177.712 176.117 -0.983 0.000 1.075 123 I CA 1.640 62.309 61.300 -1.051 0.000 1.334 123 I CB -0.640 36.507 38.000 -1.422 0.000 1.040 123 I HN 0.089 nan 8.210 nan 0.000 0.405 124 F N 0.775 120.410 119.950 -0.525 0.000 2.216 124 F HA -0.176 4.310 4.527 -0.068 0.000 0.300 124 F C 2.613 178.345 175.800 -0.113 0.000 1.085 124 F CA 1.056 58.829 58.000 -0.379 0.000 1.326 124 F CB -0.546 38.309 39.000 -0.243 0.000 1.027 124 F HN 0.031 nan 8.300 nan 0.000 0.497 125 E N 0.600 120.816 120.200 0.027 0.000 2.097 125 E HA -0.210 4.105 4.350 -0.058 0.000 0.196 125 E C 2.327 178.976 176.600 0.081 0.000 1.000 125 E CA 1.418 57.848 56.400 0.051 0.000 0.804 125 E CB -0.420 29.285 29.700 0.008 0.000 0.740 125 E HN 0.452 nan 8.360 nan 0.000 0.454 126 I N -0.297 120.327 120.570 0.090 0.000 2.406 126 I HA -0.176 3.960 4.170 -0.058 0.000 0.249 126 I C 2.115 178.457 176.117 0.375 0.000 1.122 126 I CA 0.310 61.743 61.300 0.223 0.000 1.431 126 I CB -0.295 37.855 38.000 0.250 0.000 1.087 126 I HN -0.055 nan 8.210 nan 0.000 0.424 127 F N 1.905 121.862 119.950 0.011 0.000 2.026 127 F HA -0.265 4.267 4.527 0.009 0.000 0.296 127 F C 2.607 178.439 175.800 0.052 0.000 1.133 127 F CA 1.533 59.548 58.000 0.024 0.000 1.188 127 F CB -1.011 37.965 39.000 -0.039 0.000 0.968 127 F HN -0.051 nan 8.300 nan 0.000 0.476 128 K N 0.448 121.016 120.400 0.279 0.000 2.023 128 K HA -0.354 3.931 4.320 -0.058 0.000 0.227 128 K C 2.169 178.791 176.600 0.037 0.000 1.054 128 K CA 2.221 58.589 56.287 0.135 0.000 0.977 128 K CB -0.701 31.867 32.500 0.114 0.000 0.733 128 K HN 0.255 nan 8.250 nan 0.000 0.451 129 N N -0.678 118.027 118.700 0.008 0.000 2.061 129 N HA -0.225 4.480 4.740 -0.058 0.000 0.193 129 N C 1.942 177.201 175.510 -0.418 0.000 1.030 129 N CA 1.976 54.927 53.050 -0.166 0.000 0.856 129 N CB -0.224 38.176 38.487 -0.146 0.000 1.023 129 N HN 0.312 nan 8.380 nan 0.000 0.424 130 Y N 1.321 121.575 120.300 -0.076 0.000 2.089 130 Y HA -0.119 4.363 4.550 -0.113 0.000 0.282 130 Y C 2.651 178.455 175.900 -0.160 0.000 1.139 130 Y CA 1.224 59.240 58.100 -0.141 0.000 1.123 130 Y CB -0.665 37.706 38.460 -0.149 0.000 0.980 130 Y HN 0.017 nan 8.280 nan 0.000 0.493 131 L N -0.821 120.390 121.223 -0.020 0.000 1.991 131 L HA -0.388 3.918 4.340 -0.058 0.000 0.221 131 L C 2.416 179.233 176.870 -0.089 0.000 1.079 131 L CA 2.121 56.937 54.840 -0.040 0.000 0.778 131 L CB -1.114 40.946 42.059 0.001 0.000 0.893 131 L HN 0.273 nan 8.230 nan 0.000 0.437 132 T N -0.476 114.005 114.554 -0.121 0.000 2.620 132 T HA -0.324 3.992 4.350 -0.058 0.000 0.267 132 T C 1.829 176.378 174.700 -0.251 0.000 1.044 132 T CA 2.041 64.048 62.100 -0.154 0.000 1.161 132 T CB -0.246 68.501 68.868 -0.203 0.000 0.862 132 T HN 0.301 nan 8.240 nan 0.000 0.438 133 K N 0.423 120.530 120.400 -0.487 0.000 2.074 133 K HA -0.122 4.163 4.320 -0.058 0.000 0.209 133 K C 2.309 178.848 176.600 -0.101 0.000 1.048 133 K CA 1.533 57.487 56.287 -0.555 0.000 0.926 133 K CB -0.619 31.472 32.500 -0.683 0.000 0.713 133 K HN 0.301 nan 8.250 nan 0.000 0.444 134 V N 1.074 120.936 119.914 -0.087 0.000 2.214 134 V HA -0.315 3.770 4.120 -0.058 0.000 0.245 134 V C 2.317 178.442 176.094 0.052 0.000 1.047 134 V CA 1.912 64.207 62.300 -0.008 0.000 0.998 134 V CB -1.440 30.367 31.823 -0.027 0.000 0.633 134 V HN 0.389 nan 8.190 nan 0.000 0.446 135 A N 0.003 122.842 122.820 0.032 0.000 1.861 135 A HA -0.423 3.863 4.320 -0.058 0.000 0.248 135 A C 2.131 179.781 177.584 0.110 0.000 2.075 135 A CA 3.195 55.267 52.037 0.060 0.000 0.818 135 A CB -1.521 17.514 19.000 0.059 0.000 0.844 135 A HN 0.778 nan 8.150 nan 0.000 0.498 136 Y N -0.943 119.374 120.300 0.029 0.000 1.993 136 Y HA -0.306 4.200 4.550 -0.075 0.000 0.267 136 Y C 2.384 178.339 175.900 0.091 0.000 1.155 136 Y CA 2.301 60.443 58.100 0.070 0.000 1.105 136 Y CB -1.056 37.481 38.460 0.127 0.000 0.960 136 Y HN 0.431 nan 8.280 nan 0.000 0.486 137 Y N -0.583 119.646 120.300 -0.119 0.000 2.200 137 Y HA -0.078 4.433 4.550 -0.065 0.000 0.290 137 Y C 2.670 178.480 175.900 -0.150 0.000 1.137 137 Y CA 1.220 59.197 58.100 -0.204 0.000 1.163 137 Y CB -1.235 37.207 38.460 -0.031 0.000 0.988 137 Y HN 0.235 nan 8.280 nan 0.000 0.518 138 A N 0.284 123.155 122.820 0.085 0.000 1.933 138 A HA -0.234 4.052 4.320 -0.058 0.000 0.218 138 A C 2.308 179.882 177.584 -0.017 0.000 1.175 138 A CA 1.738 53.792 52.037 0.029 0.000 0.628 138 A CB -0.783 18.232 19.000 0.026 0.000 0.814 138 A HN 0.445 nan 8.150 nan 0.000 0.444 139 R N -0.191 120.288 120.500 -0.036 0.000 2.112 139 R HA -0.252 4.053 4.340 -0.058 0.000 0.242 139 R C 2.379 178.629 176.300 -0.085 0.000 1.137 139 R CA 2.264 58.334 56.100 -0.050 0.000 0.944 139 R CB -0.404 29.873 30.300 -0.038 0.000 0.857 139 R HN 0.666 nan 8.270 nan 0.000 0.435 140 Q N 0.353 120.057 119.800 -0.161 0.000 1.975 140 Q HA -0.095 4.210 4.340 -0.058 0.000 0.205 140 Q C 1.631 177.590 176.000 -0.069 0.000 0.990 140 Q CA 1.572 57.289 55.803 -0.144 0.000 0.845 140 Q CB -0.810 27.795 28.738 -0.221 0.000 0.913 140 Q HN 0.265 nan 8.270 nan 0.000 0.420 150 T N 1.040 115.609 114.554 0.026 0.000 2.759 150 T HA -0.299 4.017 4.350 -0.058 0.000 0.247 150 T C 1.823 176.550 174.700 0.045 0.000 1.131 150 T CA 2.761 64.882 62.100 0.035 0.000 1.135 150 T CB -1.265 67.613 68.868 0.015 0.000 0.825 150 T HN 0.141 nan 8.240 nan 0.000 0.483 151 I N 0.843 121.428 120.570 0.026 0.000 2.353 151 I HA -0.041 4.094 4.170 -0.058 0.000 0.248 151 I C 2.720 178.860 176.117 0.040 0.000 1.119 151 I CA 0.866 62.182 61.300 0.027 0.000 1.417 151 I CB -1.123 36.878 38.000 0.001 0.000 1.078 151 I HN 0.365 nan 8.210 nan 0.000 0.421 152 R N 0.184 120.700 120.500 0.027 0.000 2.103 152 R HA -0.190 4.115 4.340 -0.058 0.000 0.242 152 R C 2.272 178.587 176.300 0.024 0.000 1.142 152 R CA 1.810 57.921 56.100 0.019 0.000 0.960 152 R CB -0.538 29.769 30.300 0.011 0.000 0.858 152 R HN 0.445 nan 8.270 nan 0.000 0.439 153 I N 1.095 121.698 120.570 0.055 0.000 2.053 153 I HA -0.362 3.774 4.170 -0.058 0.000 0.227 153 I C 2.137 178.371 176.117 0.194 0.000 1.017 153 I CA 1.756 63.123 61.300 0.111 0.000 1.315 153 I CB -0.613 37.503 38.000 0.194 0.000 1.036 153 I HN 0.150 nan 8.210 nan 0.000 0.386 154 L N -0.210 121.166 121.223 0.255 0.000 2.450 154 L HA -0.134 4.172 4.340 -0.058 0.000 0.224 154 L C 2.391 179.394 176.870 0.221 0.000 1.149 154 L CA 0.939 55.962 54.840 0.304 0.000 0.816 154 L CB -0.868 41.289 42.059 0.164 0.000 0.932 154 L HN 0.177 nan 8.230 nan 0.000 0.449 155 R N 1.115 121.691 120.500 0.127 0.000 2.064 155 R HA -0.098 4.207 4.340 -0.058 0.000 0.228 155 R C 2.212 178.571 176.300 0.099 0.000 1.144 155 R CA 1.667 57.826 56.100 0.098 0.000 0.932 155 R CB -0.930 29.395 30.300 0.042 0.000 0.833 155 R HN 0.301 nan 8.270 nan 0.000 0.429 156 L N -0.039 121.186 121.223 0.003 0.000 2.054 156 L HA -0.264 4.041 4.340 -0.058 0.000 0.220 156 L C 1.951 178.756 176.870 -0.109 0.000 1.081 156 L CA 2.018 56.791 54.840 -0.112 0.000 0.780 156 L CB -0.578 41.320 42.059 -0.269 0.000 0.893 156 L HN 0.265 nan 8.230 nan 0.000 0.438 157 F N -2.044 117.942 119.950 0.060 0.000 2.113 157 F HA -0.201 4.291 4.527 -0.058 0.000 0.297 157 F C 2.379 178.210 175.800 0.051 0.000 1.103 157 F CA 1.847 59.878 58.000 0.051 0.000 1.248 157 F CB -0.688 38.348 39.000 0.059 0.000 0.999 157 F HN 0.172 nan 8.300 nan 0.000 0.475 158 Y N 1.284 121.687 120.300 0.173 0.000 2.181 158 Y HA -0.238 4.278 4.550 -0.057 0.000 0.288 158 Y C 2.406 178.321 175.900 0.025 0.000 1.146 158 Y CA 1.500 59.643 58.100 0.072 0.000 1.164 158 Y CB -0.331 38.157 38.460 0.047 0.000 0.982 158 Y HN -0.067 nan 8.280 nan 0.000 0.515 159 E N 0.281 120.578 120.200 0.161 0.000 2.068 159 E HA -0.247 4.068 4.350 -0.058 0.000 0.207 159 E C 2.116 178.668 176.600 -0.081 0.000 1.032 159 E CA 1.622 58.044 56.400 0.036 0.000 0.839 159 E CB -0.736 28.991 29.700 0.045 0.000 0.758 159 E HN 0.402 nan 8.360 nan 0.000 0.457 160 L N 0.485 121.680 121.223 -0.047 0.000 2.017 160 L HA -0.139 4.167 4.340 -0.058 0.000 0.208 160 L C 2.766 179.582 176.870 -0.090 0.000 1.073 160 L CA 1.261 56.072 54.840 -0.048 0.000 0.745 160 L CB -1.384 40.672 42.059 -0.004 0.000 0.894 160 L HN 0.285 nan 8.230 nan 0.000 0.432 161 C N -0.616 118.617 119.300 -0.113 0.000 2.411 161 C HA -0.139 4.286 4.460 -0.058 0.000 0.279 161 C C 3.045 177.815 174.990 -0.366 0.000 1.288 161 C CA 1.342 60.242 59.018 -0.197 0.000 1.764 161 C CB -0.916 26.711 27.740 -0.188 0.000 1.974 161 C HN 0.717 nan 8.230 nan 0.000 0.498 162 S N -0.663 114.743 115.700 -0.490 0.000 2.556 162 S HA 0.083 4.518 4.470 -0.058 0.000 0.216 162 S C 1.316 175.749 174.600 -0.278 0.000 0.970 162 S CA 0.959 58.837 58.200 -0.537 0.000 0.912 162 S CB -0.145 62.508 63.200 -0.911 0.000 0.790 162 S HN 0.793 nan 8.310 nan 0.000 0.504 163 S N 0.872 116.456 115.700 -0.193 0.000 2.811 163 S HA 0.236 4.671 4.470 -0.058 0.000 0.237 163 S C 1.707 176.262 174.600 -0.076 0.000 1.038 163 S CA -0.083 58.053 58.200 -0.106 0.000 0.881 163 S CB -0.631 62.523 63.200 -0.077 0.000 0.815 163 S HN 0.317 nan 8.310 nan 0.000 0.582 164 Q N 2.202 121.961 119.800 -0.068 0.000 2.311 164 Q HA 0.340 4.646 4.340 -0.058 0.000 0.203 164 Q C 1.079 177.071 176.000 -0.014 0.000 0.954 164 Q CA 0.594 56.378 55.803 -0.032 0.000 0.885 164 Q CB -0.897 27.829 28.738 -0.020 0.000 0.963 164 Q HN 0.696 nan 8.270 nan 0.000 0.471 165 G N 1.458 110.226 108.800 -0.053 0.000 2.138 165 G HA2 -0.046 3.879 3.960 -0.058 0.000 0.244 165 G HA3 -0.046 3.879 3.960 -0.058 0.000 0.244 165 G C -0.537 174.454 174.900 0.152 0.000 1.166 165 G CA 0.075 45.178 45.100 0.005 0.000 0.902 165 G HN 0.040 nan 8.290 nan 0.000 0.460 166 K N 2.769 123.326 120.400 0.262 0.000 2.601 166 K HA 0.196 4.482 4.320 -0.058 0.000 0.249 166 K C 0.109 176.753 176.600 0.073 0.000 0.966 166 K CA -0.823 55.567 56.287 0.171 0.000 0.827 166 K CB 2.393 34.930 32.500 0.062 0.000 1.178 166 K HN 0.569 nan 8.250 nan 0.000 0.437 167 R N 1.387 121.827 120.500 -0.100 0.000 2.679 167 R HA 0.146 4.452 4.340 -0.058 0.000 0.268 167 R C -0.202 175.898 176.300 -0.334 0.000 1.044 167 R CA 0.154 55.893 56.100 -0.602 0.000 1.105 167 R CB 0.583 30.510 30.300 -0.622 0.000 0.989 167 R HN 0.269 nan 8.270 nan 0.000 0.447 168 V N 4.476 124.168 119.914 -0.370 0.000 2.562 168 V HA 0.284 4.370 4.120 -0.058 0.000 0.274 168 V C 0.719 176.697 176.094 -0.193 0.000 1.075 168 V CA 0.457 62.627 62.300 -0.215 0.000 1.204 168 V CB 0.100 31.822 31.823 -0.169 0.000 1.478 168 V HN 1.215 nan 8.190 nan 0.000 0.622 169 G N 2.364 111.052 108.800 -0.187 0.000 2.509 169 G HA2 -0.336 3.589 3.960 -0.058 0.000 0.256 169 G HA3 -0.336 3.589 3.960 -0.058 0.000 0.256 169 G C 0.454 175.244 174.900 -0.183 0.000 1.152 169 G CA 0.676 45.690 45.100 -0.143 0.000 0.951 169 G HN 0.548 nan 8.290 nan 0.000 0.559 170 D N 0.909 121.238 120.400 -0.118 0.000 2.349 170 D HA 0.302 4.908 4.640 -0.058 0.000 0.215 170 D C 1.711 177.964 176.300 -0.078 0.000 1.016 170 D CA 1.703 55.657 54.000 -0.078 0.000 0.870 170 D CB 0.075 40.870 40.800 -0.008 0.000 0.917 170 D HN 0.753 nan 8.370 nan 0.000 0.524 171 T N -3.125 111.333 114.554 -0.159 0.000 2.910 171 T HA 0.475 4.791 4.350 -0.058 0.000 0.279 171 T C -0.578 173.968 174.700 -0.257 0.000 0.989 171 T CA -0.692 61.308 62.100 -0.167 0.000 0.968 171 T CB 1.173 69.822 68.868 -0.365 0.000 1.135 171 T HN -0.098 nan 8.240 nan 0.000 0.562 172 Y N -0.424 119.787 120.300 -0.149 0.000 2.406 172 Y HA 0.463 4.979 4.550 -0.057 0.000 0.340 172 Y C 0.230 176.055 175.900 -0.125 0.000 0.975 172 Y CA -0.896 57.138 58.100 -0.110 0.000 1.056 172 Y CB 2.164 40.578 38.460 -0.077 0.000 1.210 172 Y HN 0.707 nan 8.280 nan 0.000 0.448 173 E N 3.988 124.207 120.200 0.031 0.000 2.197 173 E HA 0.523 4.839 4.350 -0.058 0.000 0.281 173 E C -1.175 175.446 176.600 0.035 0.000 0.995 173 E CA -0.581 55.818 56.400 -0.002 0.000 0.808 173 E CB 1.618 31.297 29.700 -0.036 0.000 1.093 173 E HN 0.467 nan 8.360 nan 0.000 0.394 174 I N 2.049 122.637 120.570 0.030 0.000 2.382 174 I HA 0.125 4.260 4.170 -0.058 0.000 0.286 174 I C 0.428 176.561 176.117 0.028 0.000 1.002 174 I CA -0.355 60.965 61.300 0.033 0.000 1.135 174 I CB 1.872 39.900 38.000 0.046 0.000 1.288 174 I HN 0.330 nan 8.210 nan 0.000 0.448 175 T N 8.553 123.119 114.554 0.019 0.000 4.309 175 T HA 0.383 4.699 4.350 -0.058 0.000 0.242 175 T C -0.189 174.521 174.700 0.016 0.000 1.142 175 T CA -0.074 62.035 62.100 0.014 0.000 1.042 175 T CB -0.643 68.230 68.868 0.008 0.000 1.366 175 T HN 0.537 nan 8.240 nan 0.000 0.942 176 M N 0.623 120.238 119.600 0.025 0.000 2.371 176 M HA 0.611 5.056 4.480 -0.058 0.000 0.287 176 M C -3.187 173.133 176.300 0.033 0.000 1.149 176 M CA -2.384 52.930 55.300 0.023 0.000 0.929 176 M CB 2.539 35.149 32.600 0.017 0.000 1.683 176 M HN -0.219 nan 8.290 nan 0.000 0.470 177 P HA 0.414 nan 4.420 nan 0.000 0.272 177 P C -1.427 175.890 177.300 0.029 0.000 1.223 177 P CA -0.225 62.893 63.100 0.030 0.000 0.784 177 P CB 1.359 33.070 31.700 0.019 0.000 0.923 178 L N 1.654 122.901 121.223 0.041 0.000 2.737 178 L HA 0.247 4.553 4.340 -0.058 0.000 0.261 178 L C -0.716 176.180 176.870 0.044 0.000 0.949 178 L CA 0.127 54.982 54.840 0.024 0.000 0.952 178 L CB 1.275 43.342 42.059 0.014 0.000 1.337 178 L HN 0.425 nan 8.230 nan 0.000 0.430 179 S N 2.528 118.243 115.700 0.026 0.000 2.690 179 S HA 0.458 4.893 4.470 -0.058 0.000 0.291 179 S C 0.722 175.340 174.600 0.031 0.000 1.138 179 S CA -0.815 57.405 58.200 0.034 0.000 1.013 179 S CB 1.811 65.023 63.200 0.020 0.000 1.053 179 S HN 0.699 nan 8.310 nan 0.000 0.539 180 Q N 1.149 120.974 119.800 0.042 0.000 2.012 180 Q HA -0.286 4.020 4.340 -0.058 0.000 0.211 180 Q C 2.013 178.029 176.000 0.026 0.000 1.009 180 Q CA 2.136 57.969 55.803 0.049 0.000 0.866 180 Q CB -0.474 28.294 28.738 0.050 0.000 0.945 180 Q HN 0.804 nan 8.270 nan 0.000 0.414 181 K N -0.135 120.266 120.400 0.002 0.000 2.148 181 K HA -0.235 4.050 4.320 -0.058 0.000 0.213 181 K C 2.100 178.691 176.600 -0.015 0.000 1.050 181 K CA 1.920 58.196 56.287 -0.018 0.000 0.932 181 K CB -0.145 32.337 32.500 -0.029 0.000 0.717 181 K HN 0.017 nan 8.250 nan 0.000 0.462 182 S N -0.101 115.591 115.700 -0.013 0.000 2.470 182 S HA 0.116 4.551 4.470 -0.058 0.000 0.225 182 S C 1.684 176.260 174.600 -0.039 0.000 1.006 182 S CA 0.386 58.571 58.200 -0.025 0.000 0.934 182 S CB 0.029 63.214 63.200 -0.025 0.000 0.778 182 S HN 0.266 nan 8.310 nan 0.000 0.517 183 I N 1.002 121.552 120.570 -0.034 0.000 2.233 183 I HA -0.041 4.094 4.170 -0.058 0.000 0.243 183 I C 2.672 178.771 176.117 -0.029 0.000 1.093 183 I CA 1.038 62.302 61.300 -0.061 0.000 1.380 183 I CB -1.399 36.574 38.000 -0.045 0.000 1.067 183 I HN 0.317 nan 8.210 nan 0.000 0.413 184 G N 1.152 109.951 108.800 -0.001 0.000 2.679 184 G HA2 -0.315 3.610 3.960 -0.058 0.000 0.217 184 G HA3 -0.315 3.610 3.960 -0.058 0.000 0.217 184 G C 1.356 176.253 174.900 -0.005 0.000 1.267 184 G CA 1.190 46.295 45.100 0.008 0.000 0.799 184 G HN 0.382 nan 8.290 nan 0.000 0.606 185 E N 0.048 120.241 120.200 -0.013 0.000 2.103 185 E HA -0.254 4.061 4.350 -0.058 0.000 0.229 185 E C 2.517 179.106 176.600 -0.018 0.000 1.061 185 E CA 1.863 58.254 56.400 -0.015 0.000 0.916 185 E CB -0.377 29.311 29.700 -0.019 0.000 0.806 185 E HN 0.531 nan 8.360 nan 0.000 0.489 186 I N 0.648 121.200 120.570 -0.031 0.000 2.145 186 I HA -0.319 3.817 4.170 -0.058 0.000 0.244 186 I C 2.569 178.664 176.117 -0.036 0.000 1.075 186 I CA 1.830 63.105 61.300 -0.041 0.000 1.332 186 I CB -0.746 37.213 38.000 -0.067 0.000 1.033 186 I HN 0.324 nan 8.210 nan 0.000 0.410 187 T N -1.713 112.821 114.554 -0.034 0.000 3.100 187 T HA 0.250 4.565 4.350 -0.058 0.000 0.253 187 T C 1.445 176.144 174.700 -0.000 0.000 1.118 187 T CA 0.322 62.410 62.100 -0.021 0.000 1.058 187 T CB 0.031 68.887 68.868 -0.020 0.000 0.953 187 T HN 0.575 nan 8.240 nan 0.000 0.515 188 G N 0.913 109.715 108.800 0.003 0.000 2.338 188 G HA2 -0.151 3.774 3.960 -0.058 0.000 0.296 188 G HA3 -0.151 3.774 3.960 -0.058 0.000 0.296 188 G C -0.160 174.758 174.900 0.031 0.000 1.040 188 G CA 0.113 45.223 45.100 0.016 0.000 1.004 188 G HN 0.719 nan 8.290 nan 0.000 0.509 189 V N 0.355 120.291 119.914 0.035 0.000 2.443 189 V HA 0.343 4.428 4.120 -0.058 0.000 0.293 189 V C 0.588 176.733 176.094 0.084 0.000 1.021 189 V CA -1.153 61.183 62.300 0.060 0.000 0.848 189 V CB 1.592 33.445 31.823 0.050 0.000 0.998 189 V HN 0.603 nan 8.190 nan 0.000 0.424 190 H N 5.108 124.175 119.070 -0.005 0.000 3.167 190 H HA -0.067 4.455 4.556 -0.057 0.000 0.306 190 H C 1.872 177.184 175.328 -0.026 0.000 0.965 190 H CA 0.877 56.913 56.048 -0.020 0.000 1.408 190 H CB 0.586 30.308 29.762 -0.067 0.000 1.406 190 H HN 0.851 nan 8.280 nan 0.000 0.576 191 H N 3.413 122.371 119.070 -0.186 0.000 2.357 191 H HA -0.158 4.364 4.556 -0.057 0.000 0.296 191 H C 1.718 177.069 175.328 0.038 0.000 1.108 191 H CA 1.756 57.762 56.048 -0.069 0.000 1.273 191 H CB -0.752 28.941 29.762 -0.116 0.000 1.367 191 H HN 0.464 nan 8.280 nan 0.000 0.498 192 V N 1.708 121.406 119.914 -0.360 0.000 2.688 192 V HA -0.219 3.866 4.120 -0.058 0.000 0.256 192 V C 2.437 178.519 176.094 -0.020 0.000 1.084 192 V CA 2.084 64.273 62.300 -0.186 0.000 1.103 192 V CB -0.919 30.814 31.823 -0.149 0.000 0.688 192 V HN 0.603 nan 8.190 nan 0.000 0.480 193 T N -1.241 113.330 114.554 0.029 0.000 2.983 193 T HA 0.001 4.316 4.350 -0.058 0.000 0.250 193 T C 1.931 176.664 174.700 0.055 0.000 1.037 193 T CA 0.882 63.004 62.100 0.036 0.000 1.142 193 T CB -0.103 68.788 68.868 0.039 0.000 0.876 193 T HN 0.241 nan 8.240 nan 0.000 0.455 194 V N 1.955 121.914 119.914 0.075 0.000 2.469 194 V HA -0.197 3.888 4.120 -0.058 0.000 0.251 194 V C 2.653 178.802 176.094 0.092 0.000 1.064 194 V CA 1.669 64.025 62.300 0.094 0.000 1.066 194 V CB -0.735 31.146 31.823 0.097 0.000 0.667 194 V HN 0.435 nan 8.190 nan 0.000 0.461 195 S N -0.118 115.630 115.700 0.080 0.000 2.396 195 S HA -0.197 4.238 4.470 -0.058 0.000 0.204 195 S C 1.987 176.615 174.600 0.046 0.000 1.060 195 S CA 1.528 59.768 58.200 0.067 0.000 1.098 195 S CB -0.447 62.796 63.200 0.072 0.000 1.022 195 S HN 0.649 nan 8.310 nan 0.000 0.413 196 R N 0.950 121.468 120.500 0.031 0.000 2.246 196 R HA -0.194 4.111 4.340 -0.058 0.000 0.266 196 R C 1.675 177.985 176.300 0.017 0.000 1.163 196 R CA 2.234 58.345 56.100 0.017 0.000 0.992 196 R CB -0.999 29.305 30.300 0.007 0.000 0.895 196 R HN 0.304 nan 8.270 nan 0.000 0.465 197 V N -0.223 119.708 119.914 0.030 0.000 2.599 197 V HA -0.056 4.029 4.120 -0.058 0.000 0.245 197 V C 2.061 178.171 176.094 0.026 0.000 1.046 197 V CA 1.105 63.422 62.300 0.029 0.000 1.065 197 V CB -0.222 31.629 31.823 0.047 0.000 0.703 197 V HN 0.284 nan 8.190 nan 0.000 0.464 198 L N 0.906 122.156 121.223 0.045 0.000 2.093 198 L HA 0.026 4.331 4.340 -0.058 0.000 0.208 198 L C 2.538 179.406 176.870 -0.003 0.000 1.085 198 L CA 2.171 57.028 54.840 0.027 0.000 0.755 198 L CB -1.248 40.858 42.059 0.078 0.000 0.904 198 L HN 0.265 nan 8.230 nan 0.000 0.435 199 A N -0.914 121.911 122.820 0.009 0.000 1.892 199 A HA -0.329 3.956 4.320 -0.058 0.000 0.218 199 A C 2.546 180.119 177.584 -0.018 0.000 1.188 199 A CA 2.534 54.569 52.037 -0.003 0.000 0.631 199 A CB -1.636 17.367 19.000 0.005 0.000 0.822 199 A HN 0.684 nan 8.150 nan 0.000 0.447 200 C N -0.618 118.673 119.300 -0.015 0.000 2.457 200 C HA 0.397 4.822 4.460 -0.058 0.000 0.278 200 C C 2.631 177.599 174.990 -0.036 0.000 1.309 200 C CA 1.170 60.175 59.018 -0.023 0.000 1.735 200 C CB -1.188 26.544 27.740 -0.014 0.000 1.992 200 C HN 0.545 nan 8.230 nan 0.000 0.493 201 L N 0.491 121.687 121.223 -0.045 0.000 2.012 201 L HA -0.195 4.110 4.340 -0.058 0.000 0.210 201 L C 2.762 179.588 176.870 -0.073 0.000 1.073 201 L CA 2.055 56.853 54.840 -0.071 0.000 0.748 201 L CB -0.761 41.217 42.059 -0.136 0.000 0.891 201 L HN 0.486 nan 8.230 nan 0.000 0.431 202 K N 0.587 120.944 120.400 -0.071 0.000 1.977 202 K HA -0.255 4.030 4.320 -0.058 0.000 0.218 202 K C 2.278 178.821 176.600 -0.094 0.000 1.051 202 K CA 1.669 57.909 56.287 -0.079 0.000 0.953 202 K CB -0.257 32.209 32.500 -0.057 0.000 0.727 202 K HN 0.072 nan 8.250 nan 0.000 0.445 203 R N 0.372 120.831 120.500 -0.069 0.000 2.294 203 R HA -0.157 4.149 4.340 -0.058 0.000 0.250 203 R C 0.695 176.953 176.300 -0.070 0.000 1.181 203 R CA 1.454 57.515 56.100 -0.065 0.000 1.016 203 R CB 0.085 30.359 30.300 -0.043 0.000 0.869 203 R HN 0.232 nan 8.270 nan 0.000 0.476 204 E N -0.129 120.028 120.200 -0.072 0.000 2.481 204 E HA 0.060 4.375 4.350 -0.058 0.000 0.198 204 E C -0.065 176.493 176.600 -0.070 0.000 1.027 204 E CA -0.070 56.296 56.400 -0.057 0.000 0.900 204 E CB 0.040 29.718 29.700 -0.037 0.000 0.993 204 E HN 0.255 nan 8.360 nan 0.000 0.482 205 N N 0.476 119.094 118.700 -0.136 0.000 2.708 205 N HA -0.241 4.465 4.740 -0.058 0.000 0.249 205 N C 0.681 176.172 175.510 -0.032 0.000 1.097 205 N CA 0.750 53.679 53.050 -0.201 0.000 0.710 205 N CB -1.232 37.165 38.487 -0.150 0.000 1.032 205 N HN 0.318 nan 8.380 nan 0.000 0.551 206 I N -0.406 120.159 120.570 -0.008 0.000 2.729 206 I HA 0.125 4.260 4.170 -0.058 0.000 0.256 206 I C 0.848 177.035 176.117 0.117 0.000 1.115 206 I CA 0.736 62.071 61.300 0.058 0.000 1.446 206 I CB 0.366 38.369 38.000 0.005 0.000 1.176 206 I HN 0.039 nan 8.210 nan 0.000 0.446 207 L N 0.700 121.960 121.223 0.061 0.000 2.614 207 L HA 0.320 4.625 4.340 -0.058 0.000 0.264 207 L C -1.944 174.960 176.870 0.056 0.000 0.940 207 L CA -0.573 54.302 54.840 0.058 0.000 0.903 207 L CB 2.212 44.149 42.059 -0.203 0.000 1.306 207 L HN -0.064 nan 8.230 nan 0.000 0.410 208 D N 3.219 123.761 120.400 0.237 0.000 2.193 208 D HA 0.205 4.810 4.640 -0.058 0.000 0.244 208 D C -0.084 176.260 176.300 0.072 0.000 1.064 208 D CA -0.067 54.028 54.000 0.158 0.000 0.845 208 D CB 2.172 43.146 40.800 0.291 0.000 1.148 208 D HN 0.313 nan 8.370 nan 0.000 0.464 209 K N 1.788 122.217 120.400 0.048 0.000 2.965 209 K HA 0.135 4.420 4.320 -0.058 0.000 0.216 209 K C -0.033 176.610 176.600 0.071 0.000 1.164 209 K CA -0.496 55.838 56.287 0.078 0.000 1.153 209 K CB -0.338 32.237 32.500 0.125 0.000 1.045 209 K HN 0.326 nan 8.250 nan 0.000 0.460 210 K N 2.828 123.267 120.400 0.065 0.000 2.258 210 K HA -0.116 4.169 4.320 -0.058 0.000 0.266 210 K C 0.408 177.035 176.600 0.045 0.000 1.204 210 K CA 1.099 57.418 56.287 0.053 0.000 1.206 210 K CB -1.122 31.412 32.500 0.057 0.000 0.854 210 K HN 0.664 nan 8.250 nan 0.000 0.453 211 K N 0.481 120.906 120.400 0.041 0.000 9.541 211 K HA -0.381 3.905 4.320 -0.058 0.000 0.451 211 K C 1.222 177.844 176.600 0.035 0.000 0.496 211 K CA 2.244 58.551 56.287 0.034 0.000 1.598 211 K CB -1.225 31.291 32.500 0.026 0.000 0.800 211 K HN 0.651 nan 8.250 nan 0.000 1.128 212 N N 2.017 120.734 118.700 0.030 0.000 2.376 212 N HA -0.031 4.674 4.740 -0.058 0.000 0.177 212 N C 0.252 175.780 175.510 0.030 0.000 1.024 212 N CA 1.397 54.462 53.050 0.026 0.000 0.893 212 N CB -0.011 38.487 38.487 0.018 0.000 0.980 212 N HN 0.550 nan 8.380 nan 0.000 0.439 213 K N 0.511 120.932 120.400 0.035 0.000 2.468 213 K HA 0.353 4.638 4.320 -0.058 0.000 0.252 213 K C -1.429 175.197 176.600 0.043 0.000 0.932 213 K CA -0.509 55.797 56.287 0.032 0.000 0.794 213 K CB 1.723 34.233 32.500 0.016 0.000 1.241 213 K HN -0.177 nan 8.250 nan 0.000 0.428 214 I N 5.001 125.601 120.570 0.051 0.000 2.325 214 I HA 0.270 4.405 4.170 -0.058 0.000 0.291 214 I C -0.125 175.997 176.117 0.008 0.000 1.019 214 I CA -0.826 60.511 61.300 0.062 0.000 1.302 214 I CB 0.925 39.003 38.000 0.130 0.000 1.401 214 I HN 0.462 nan 8.210 nan 0.000 0.485 215 I N 7.310 127.862 120.570 -0.031 0.000 2.330 215 I HA 0.233 4.368 4.170 -0.058 0.000 0.286 215 I C -0.218 175.771 176.117 -0.214 0.000 1.025 215 I CA -0.615 60.573 61.300 -0.187 0.000 1.197 215 I CB 1.628 39.429 38.000 -0.331 0.000 1.358 215 I HN 0.226 nan 8.210 nan 0.000 0.467 216 V N 7.510 127.336 119.914 -0.147 0.000 2.368 216 V HA 0.095 4.180 4.120 -0.058 0.000 0.266 216 V C 0.285 176.344 176.094 -0.058 0.000 1.045 216 V CA 0.090 62.375 62.300 -0.025 0.000 0.899 216 V CB 0.757 32.608 31.823 0.047 0.000 1.006 216 V HN 0.569 nan 8.190 nan 0.000 0.470 217 Y N 2.709 123.029 120.300 0.034 0.000 2.231 217 Y HA 0.120 4.635 4.550 -0.058 0.000 0.294 217 Y C 1.590 177.524 175.900 0.057 0.000 1.120 217 Y CA 0.597 58.717 58.100 0.034 0.000 1.141 217 Y CB 0.212 38.677 38.460 0.009 0.000 1.022 217 Y HN 0.513 nan 8.280 nan 0.000 0.523 218 N N 1.095 119.915 118.700 0.200 0.000 2.776 218 N HA 0.088 4.794 4.740 -0.058 0.000 0.245 218 N C 0.519 176.109 175.510 0.133 0.000 1.121 218 N CA -0.005 53.132 53.050 0.145 0.000 0.852 218 N CB 1.074 39.629 38.487 0.114 0.000 1.142 218 N HN 0.213 nan 8.380 nan 0.000 0.514 219 L N 3.850 125.162 121.223 0.148 0.000 2.046 219 L HA 0.139 4.445 4.340 -0.058 0.000 0.208 219 L C 2.003 178.963 176.870 0.149 0.000 1.077 219 L CA 2.067 56.991 54.840 0.140 0.000 0.747 219 L CB -0.669 41.451 42.059 0.102 0.000 0.896 219 L HN 0.540 nan 8.230 nan 0.000 0.432 220 G N -1.098 107.779 108.800 0.128 0.000 2.418 220 G HA2 -0.340 3.586 3.960 -0.058 0.000 0.217 220 G HA3 -0.340 3.586 3.960 -0.058 0.000 0.217 220 G C 1.485 176.460 174.900 0.126 0.000 1.158 220 G CA 0.852 46.020 45.100 0.113 0.000 0.771 220 G HN 0.492 nan 8.290 nan 0.000 0.545 221 E N -0.297 119.975 120.200 0.120 0.000 2.268 221 E HA -0.027 4.288 4.350 -0.058 0.000 0.195 221 E C 2.143 178.791 176.600 0.080 0.000 0.995 221 E CA 0.375 56.842 56.400 0.112 0.000 0.836 221 E CB -0.219 29.533 29.700 0.087 0.000 0.763 221 E HN 0.328 nan 8.360 nan 0.000 0.491 222 L N 0.851 122.134 121.223 0.100 0.000 1.971 222 L HA -0.001 4.304 4.340 -0.058 0.000 0.208 222 L C 2.222 179.126 176.870 0.056 0.000 1.083 222 L CA 2.238 57.139 54.840 0.101 0.000 0.753 222 L CB -1.021 41.148 42.059 0.184 0.000 0.893 222 L HN 0.060 nan 8.230 nan 0.000 0.436 223 K N -0.946 119.487 120.400 0.055 0.000 2.108 223 K HA -0.367 3.919 4.320 -0.058 0.000 0.219 223 K C 2.370 178.929 176.600 -0.069 0.000 1.054 223 K CA 2.528 58.706 56.287 -0.182 0.000 0.945 223 K CB -0.790 31.656 32.500 -0.090 0.000 0.728 223 K HN 0.703 nan 8.250 nan 0.000 0.462 224 H N -0.757 118.274 119.070 -0.065 0.000 2.395 224 H HA -0.043 4.478 4.556 -0.058 0.000 0.299 224 H C 1.904 177.209 175.328 -0.038 0.000 1.070 224 H CA 1.490 57.509 56.048 -0.048 0.000 1.356 224 H CB 0.129 29.879 29.762 -0.020 0.000 1.401 224 H HN 0.235 nan 8.280 nan 0.000 0.524 225 L N 1.101 122.206 121.223 -0.197 0.000 2.313 225 L HA -0.046 4.260 4.340 -0.058 0.000 0.214 225 L C 1.597 178.401 176.870 -0.111 0.000 1.119 225 L CA 0.462 55.171 54.840 -0.219 0.000 0.809 225 L CB 0.036 42.016 42.059 -0.132 0.000 0.933 225 L HN 0.233 nan 8.230 nan 0.000 0.449 226 S N 0.000 115.653 115.700 -0.079 0.000 2.498 226 S HA 0.000 4.435 4.470 -0.058 0.000 0.327 226 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 226 S CB 0.000 63.143 63.200 -0.094 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517