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 2xvo_1_D DATA FIRST_RESID 13 DATA SEQUENCE EWVFIPVIKD VTYEFKVDNN DNITELYVNG NKLGPASSLE MDFYFDVDVS DATA SEQUENCE NNQVRKFNNV FVLFGVIATK DSNKIKMQLT LNPCDFVRGF VFPSXDPSQL DATA SEQUENCE NNIFASNNKV SVSEKAFAIL NRKKEGAVSS TINVYITQNT YTGNTKIEKI DATA SEQUENCE QQNTIIIEKN TGIVFKIPND MLNIFRYSTT 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.720 176.600 0.200 0.000 1.382 13 E CA 0.000 56.514 56.400 0.190 0.000 0.976 13 E CB 0.000 29.784 29.700 0.139 0.000 0.812 14 W N 2.800 124.107 121.300 0.012 0.000 2.137 14 W HA 0.381 5.037 4.660 -0.005 0.000 0.344 14 W C 0.204 176.779 176.519 0.093 0.000 1.286 14 W CA -0.080 57.277 57.345 0.020 0.000 1.240 14 W CB 0.723 30.152 29.460 -0.051 0.000 1.141 14 W HN 0.275 nan 8.180 nan 0.000 0.579 15 V N 4.724 124.853 119.914 0.358 0.000 2.628 15 V HA 0.477 4.594 4.120 -0.006 0.000 0.306 15 V C -1.143 175.203 176.094 0.419 0.000 1.045 15 V CA -1.363 61.159 62.300 0.370 0.000 0.905 15 V CB 1.308 33.352 31.823 0.368 0.000 0.997 15 V HN 0.267 nan 8.190 nan 0.000 0.436 16 F N 7.294 127.398 119.950 0.256 0.000 2.420 16 F HA 0.594 5.118 4.527 -0.005 0.000 0.352 16 F C -0.056 175.967 175.800 0.373 0.000 1.108 16 F CA -0.946 57.207 58.000 0.255 0.000 1.162 16 F CB 0.626 39.809 39.000 0.304 0.000 1.118 16 F HN 0.362 nan 8.300 nan 0.000 0.510 17 I N 8.783 129.225 120.570 -0.213 0.000 2.405 17 I HA 0.265 4.431 4.170 -0.006 0.000 0.280 17 I C -2.388 173.405 176.117 -0.539 0.000 1.027 17 I CA -2.132 59.091 61.300 -0.129 0.000 1.161 17 I CB 1.285 39.337 38.000 0.087 0.000 1.300 17 I HN 0.398 nan 8.210 nan 0.000 0.463 18 P HA 0.021 nan 4.420 nan 0.000 0.266 18 P C -0.440 176.612 177.300 -0.415 0.000 1.195 18 P CA -0.034 62.788 63.100 -0.464 0.000 0.768 18 P CB 0.748 32.322 31.700 -0.210 0.000 0.838 19 V N 5.431 125.004 119.914 -0.569 0.000 2.311 19 V HA 0.362 4.479 4.120 -0.006 0.000 0.275 19 V C 0.516 176.313 176.094 -0.495 0.000 1.022 19 V CA -0.197 61.609 62.300 -0.824 0.000 0.830 19 V CB -0.055 30.960 31.823 -1.346 0.000 1.012 19 V HN 0.412 nan 8.190 nan 0.000 0.452 20 I N 1.323 121.722 120.570 -0.284 0.000 3.108 20 I HA 0.665 4.831 4.170 -0.006 0.000 0.312 20 I C -0.176 175.950 176.117 0.016 0.000 1.095 20 I CA -1.258 59.808 61.300 -0.390 0.000 1.000 20 I CB 1.943 39.568 38.000 -0.626 0.000 1.229 20 I HN 0.349 nan 8.210 nan 0.000 0.454 21 K N 1.943 122.448 120.400 0.175 0.000 2.382 21 K HA 0.032 4.348 4.320 -0.006 0.000 0.275 21 K C -0.351 176.297 176.600 0.080 0.000 1.009 21 K CA 0.529 56.919 56.287 0.171 0.000 0.970 21 K CB 0.211 32.841 32.500 0.215 0.000 0.934 21 K HN 0.860 nan 8.250 nan 0.000 0.479 22 D N 0.215 120.644 120.400 0.050 0.000 3.076 22 D HA -0.154 4.483 4.640 -0.006 0.000 0.218 22 D C -0.831 175.435 176.300 -0.056 0.000 1.156 22 D CA 0.706 54.706 54.000 -0.000 0.000 0.921 22 D CB -1.199 39.601 40.800 0.000 0.000 1.113 22 D HN 0.151 nan 8.370 nan 0.000 0.418 23 V N 0.664 120.536 119.914 -0.070 0.000 2.628 23 V HA 0.559 4.676 4.120 -0.006 0.000 0.306 23 V C 0.761 176.677 176.094 -0.296 0.000 1.045 23 V CA -0.408 61.747 62.300 -0.241 0.000 0.905 23 V CB 2.204 33.822 31.823 -0.341 0.000 0.997 23 V HN 0.227 nan 8.190 nan 0.000 0.436 24 T N 0.982 115.286 114.554 -0.416 0.000 2.875 24 T HA 0.705 5.052 4.350 -0.006 0.000 0.284 24 T C -1.105 173.236 174.700 -0.597 0.000 0.995 24 T CA -0.440 61.475 62.100 -0.307 0.000 1.060 24 T CB 0.832 69.589 68.868 -0.185 0.000 0.967 24 T HN 0.395 nan 8.240 nan 0.000 0.476 25 Y N 0.435 120.695 120.300 -0.067 0.000 2.332 25 Y HA 0.466 5.013 4.550 -0.005 0.000 0.326 25 Y C 0.309 176.183 175.900 -0.043 0.000 0.978 25 Y CA -0.980 57.058 58.100 -0.103 0.000 1.205 25 Y CB 1.626 40.089 38.460 0.005 0.000 1.131 25 Y HN 0.698 nan 8.280 nan 0.000 0.462 26 E N 3.785 123.963 120.200 -0.037 0.000 2.155 26 E HA 0.381 4.728 4.350 -0.006 0.000 0.264 26 E C -1.480 175.114 176.600 -0.009 0.000 0.886 26 E CA -0.695 55.737 56.400 0.053 0.000 0.752 26 E CB 1.340 31.049 29.700 0.016 0.000 1.133 26 E HN 0.405 nan 8.360 nan 0.000 0.414 27 F N 2.763 122.783 119.950 0.115 0.000 2.415 27 F HA 0.296 4.820 4.527 -0.006 0.000 0.348 27 F C 0.661 176.559 175.800 0.164 0.000 1.119 27 F CA -0.772 57.313 58.000 0.141 0.000 1.069 27 F CB 0.963 40.107 39.000 0.240 0.000 1.124 27 F HN -0.020 nan 8.300 nan 0.000 0.472 28 K N 3.672 124.262 120.400 0.318 0.000 2.234 28 K HA 0.541 4.857 4.320 -0.006 0.000 0.277 28 K C -0.865 175.894 176.600 0.264 0.000 1.038 28 K CA -0.499 55.937 56.287 0.249 0.000 0.888 28 K CB 2.072 34.700 32.500 0.213 0.000 1.091 28 K HN 0.333 nan 8.250 nan 0.000 0.467 29 V N 3.529 123.591 119.914 0.246 0.000 2.459 29 V HA 0.103 4.219 4.120 -0.006 0.000 0.295 29 V C 0.120 176.318 176.094 0.173 0.000 1.029 29 V CA -0.976 61.476 62.300 0.255 0.000 0.874 29 V CB 1.741 33.780 31.823 0.359 0.000 0.985 29 V HN 0.789 nan 8.190 nan 0.000 0.438 30 D N 3.464 123.952 120.400 0.148 0.000 2.478 30 D HA 0.102 4.739 4.640 -0.006 0.000 0.269 30 D C 1.049 177.410 176.300 0.102 0.000 1.232 30 D CA -0.597 53.465 54.000 0.104 0.000 1.059 30 D CB 0.310 41.160 40.800 0.083 0.000 1.104 30 D HN 0.406 nan 8.370 nan 0.000 0.566 31 N N -0.115 118.630 118.700 0.074 0.000 2.453 31 N HA -0.163 4.574 4.740 -0.006 0.000 0.183 31 N C 0.159 175.712 175.510 0.071 0.000 1.041 31 N CA 0.600 53.691 53.050 0.068 0.000 0.900 31 N CB -0.625 37.891 38.487 0.047 0.000 0.961 31 N HN 0.301 nan 8.380 nan 0.000 0.443 32 N N 0.862 119.605 118.700 0.072 0.000 2.322 32 N HA -0.007 4.729 4.740 -0.006 0.000 0.194 32 N C -0.604 174.956 175.510 0.084 0.000 1.126 32 N CA 0.113 53.203 53.050 0.067 0.000 0.845 32 N CB 0.002 38.521 38.487 0.054 0.000 0.976 32 N HN 0.111 nan 8.380 nan 0.000 0.475 33 D N 0.233 120.701 120.400 0.114 0.000 2.870 33 D HA -0.155 4.482 4.640 -0.006 0.000 0.228 33 D C -0.691 175.693 176.300 0.140 0.000 1.147 33 D CA 0.825 54.910 54.000 0.141 0.000 0.757 33 D CB -1.479 39.390 40.800 0.116 0.000 1.091 33 D HN 0.295 nan 8.370 nan 0.000 0.429 34 N N 0.113 118.891 118.700 0.131 0.000 2.417 34 N HA 0.445 5.182 4.740 -0.006 0.000 0.300 34 N C 0.519 176.129 175.510 0.167 0.000 1.102 34 N CA -0.483 52.643 53.050 0.126 0.000 0.886 34 N CB 1.064 39.598 38.487 0.080 0.000 1.203 34 N HN 0.104 nan 8.380 nan 0.000 0.496 35 I N 1.266 121.954 120.570 0.196 0.000 2.452 35 I HA -0.009 4.158 4.170 -0.006 0.000 0.287 35 I C 1.694 177.910 176.117 0.164 0.000 1.079 35 I CA 0.071 61.520 61.300 0.248 0.000 1.387 35 I CB 0.606 38.823 38.000 0.361 0.000 1.404 35 I HN 0.646 nan 8.210 nan 0.000 0.522 36 T N 1.394 116.039 114.554 0.152 0.000 3.044 36 T HA 0.239 4.586 4.350 -0.006 0.000 0.255 36 T C 0.462 175.207 174.700 0.075 0.000 1.073 36 T CA 0.190 62.347 62.100 0.095 0.000 1.125 36 T CB 0.229 69.148 68.868 0.085 0.000 0.908 36 T HN 0.519 nan 8.240 nan 0.000 0.480 37 E N -0.277 119.976 120.200 0.089 0.000 2.390 37 E HA 0.663 5.010 4.350 -0.006 0.000 0.280 37 E C -2.208 174.327 176.600 -0.108 0.000 0.992 37 E CA -0.786 55.585 56.400 -0.048 0.000 0.790 37 E CB 2.352 31.932 29.700 -0.200 0.000 1.248 37 E HN 0.156 nan 8.360 nan 0.000 0.447 38 L N 2.076 123.067 121.223 -0.387 0.000 2.356 38 L HA 0.551 4.887 4.340 -0.006 0.000 0.277 38 L C -1.909 174.567 176.870 -0.657 0.000 0.996 38 L CA -0.461 53.998 54.840 -0.637 0.000 0.822 38 L CB 0.714 42.142 42.059 -1.050 0.000 1.256 38 L HN 0.529 nan 8.230 nan 0.000 0.413 39 Y N 4.339 124.389 120.300 -0.417 0.000 2.331 39 Y HA 0.595 5.143 4.550 -0.004 0.000 0.338 39 Y C -0.163 175.494 175.900 -0.406 0.000 0.976 39 Y CA -0.642 57.254 58.100 -0.341 0.000 1.137 39 Y CB 1.873 40.191 38.460 -0.237 0.000 1.172 39 Y HN 0.309 nan 8.280 nan 0.000 0.478 40 V N 4.127 123.847 119.914 -0.323 0.000 2.357 40 V HA 0.194 4.310 4.120 -0.006 0.000 0.284 40 V C -0.035 175.816 176.094 -0.406 0.000 1.018 40 V CA -1.123 60.889 62.300 -0.480 0.000 0.841 40 V CB 0.970 32.485 31.823 -0.514 0.000 0.991 40 V HN 0.890 nan 8.190 nan 0.000 0.437 41 N N 4.185 122.629 118.700 -0.428 0.000 2.716 41 N HA -0.225 4.511 4.740 -0.006 0.000 0.250 41 N C 1.251 176.646 175.510 -0.191 0.000 1.033 41 N CA 1.741 54.614 53.050 -0.295 0.000 0.727 41 N CB -0.977 37.336 38.487 -0.291 0.000 0.950 41 N HN 1.442 nan 8.380 nan 0.000 0.541 42 G N -1.719 106.998 108.800 -0.138 0.000 2.179 42 G HA2 -0.341 3.616 3.960 -0.006 0.000 0.260 42 G HA3 -0.341 3.616 3.960 -0.006 0.000 0.260 42 G C -0.047 174.877 174.900 0.041 0.000 0.977 42 G CA 0.299 45.367 45.100 -0.054 0.000 0.641 42 G HN 0.530 nan 8.290 nan 0.000 0.533 43 N N 0.876 119.541 118.700 -0.059 0.000 2.419 43 N HA 0.308 5.044 4.740 -0.006 0.000 0.264 43 N C 0.109 175.503 175.510 -0.193 0.000 1.031 43 N CA -0.168 52.818 53.050 -0.107 0.000 0.951 43 N CB 1.553 39.929 38.487 -0.186 0.000 1.101 43 N HN 0.498 nan 8.380 nan 0.000 0.488 44 K N 2.222 122.480 120.400 -0.236 0.000 2.350 44 K HA 0.171 4.487 4.320 -0.006 0.000 0.279 44 K C -0.945 175.384 176.600 -0.451 0.000 1.027 44 K CA -0.308 55.627 56.287 -0.587 0.000 0.969 44 K CB 0.470 32.692 32.500 -0.463 0.000 0.954 44 K HN 0.272 nan 8.250 nan 0.000 0.474 45 L N 4.119 125.012 121.223 -0.551 0.000 2.372 45 L HA 0.427 4.763 4.340 -0.006 0.000 0.273 45 L C -0.424 176.304 176.870 -0.236 0.000 0.989 45 L CA 0.014 54.607 54.840 -0.412 0.000 0.841 45 L CB 1.490 43.152 42.059 -0.663 0.000 1.225 45 L HN 0.760 nan 8.230 nan 0.000 0.414 46 G N 5.129 113.891 108.800 -0.063 0.000 2.372 46 G HA2 0.565 4.522 3.960 -0.006 0.000 0.283 46 G HA3 0.565 4.522 3.960 -0.006 0.000 0.283 46 G C -2.678 172.314 174.900 0.154 0.000 1.177 46 G CA -0.978 44.139 45.100 0.028 0.000 0.842 46 G HN 0.454 nan 8.290 nan 0.000 0.503 47 P HA 0.230 nan 4.420 nan 0.000 0.281 47 P C 0.457 177.613 177.300 -0.240 0.000 1.252 47 P CA -0.179 62.748 63.100 -0.288 0.000 0.778 47 P CB 1.875 33.368 31.700 -0.344 0.000 0.895 48 A N 3.147 125.772 122.820 -0.325 0.000 2.072 48 A HA 0.108 4.425 4.320 -0.006 0.000 0.216 48 A C 1.003 178.459 177.584 -0.214 0.000 1.156 48 A CA 0.865 52.767 52.037 -0.225 0.000 0.701 48 A CB -0.399 18.471 19.000 -0.217 0.000 0.816 48 A HN 0.668 nan 8.150 nan 0.000 0.458 49 S N -1.467 114.058 115.700 -0.291 0.000 2.671 49 S HA 0.562 5.029 4.470 -0.006 0.000 0.299 49 S C -0.020 174.468 174.600 -0.187 0.000 1.116 49 S CA -0.218 57.863 58.200 -0.199 0.000 0.912 49 S CB 1.167 64.267 63.200 -0.167 0.000 1.130 49 S HN 0.310 nan 8.310 nan 0.000 0.501 50 S N 0.082 115.717 115.700 -0.109 0.000 2.549 50 S HA 0.383 4.849 4.470 -0.006 0.000 0.286 50 S C -0.753 173.793 174.600 -0.090 0.000 1.314 50 S CA -0.431 57.724 58.200 -0.075 0.000 1.062 50 S CB -0.478 62.701 63.200 -0.034 0.000 0.865 50 S HN 0.683 nan 8.310 nan 0.000 0.498 51 L N 5.222 126.406 121.223 -0.066 0.000 2.446 51 L HA 0.491 4.828 4.340 -0.006 0.000 0.268 51 L C -0.535 176.358 176.870 0.038 0.000 0.975 51 L CA -0.089 54.710 54.840 -0.069 0.000 0.848 51 L CB 1.701 43.681 42.059 -0.132 0.000 1.225 51 L HN 0.749 nan 8.230 nan 0.000 0.410 52 E N 4.232 124.457 120.200 0.043 0.000 2.360 52 E HA 0.031 4.377 4.350 -0.006 0.000 0.269 52 E C 0.908 177.593 176.600 0.142 0.000 1.022 52 E CA -0.007 56.446 56.400 0.089 0.000 0.887 52 E CB 1.299 31.044 29.700 0.076 0.000 0.990 52 E HN 0.757 nan 8.360 nan 0.000 0.426 53 M N 3.418 123.113 119.600 0.159 0.000 2.149 53 M HA -0.198 4.278 4.480 -0.006 0.000 0.261 53 M C 1.388 177.726 176.300 0.064 0.000 1.064 53 M CA 1.965 57.377 55.300 0.186 0.000 1.102 53 M CB -0.000 32.734 32.600 0.224 0.000 1.369 53 M HN 0.538 nan 8.290 nan 0.000 0.408 54 D N -0.512 119.920 120.400 0.053 0.000 2.371 54 D HA -0.191 4.446 4.640 -0.006 0.000 0.221 54 D C 1.670 177.943 176.300 -0.045 0.000 0.986 54 D CA 0.497 54.496 54.000 -0.001 0.000 0.899 54 D CB -1.020 39.784 40.800 0.007 0.000 0.902 54 D HN 0.509 nan 8.370 nan 0.000 0.530 55 F N 0.463 120.291 119.950 -0.203 0.000 2.216 55 F HA -0.161 4.363 4.527 -0.006 0.000 0.300 55 F C 1.197 176.698 175.800 -0.498 0.000 1.085 55 F CA 1.332 59.124 58.000 -0.345 0.000 1.326 55 F CB 0.012 38.739 39.000 -0.455 0.000 1.027 55 F HN -0.130 nan 8.300 nan 0.000 0.497 56 Y N -2.069 118.051 120.300 -0.301 0.000 2.558 56 Y HA 0.254 4.801 4.550 -0.005 0.000 0.273 56 Y C -0.314 175.241 175.900 -0.576 0.000 1.100 56 Y CA -0.210 57.516 58.100 -0.624 0.000 1.276 56 Y CB 0.035 37.635 38.460 -1.433 0.000 1.196 56 Y HN -0.212 nan 8.280 nan 0.000 0.527 57 F N -0.727 119.272 119.950 0.081 0.000 2.581 57 F HA 0.364 4.888 4.527 -0.005 0.000 0.311 57 F C -1.014 174.700 175.800 -0.144 0.000 1.113 57 F CA -1.982 55.957 58.000 -0.102 0.000 0.935 57 F CB 0.937 39.796 39.000 -0.236 0.000 1.232 57 F HN -0.338 nan 8.300 nan 0.000 0.445 58 D N 2.425 122.825 120.400 0.001 0.000 2.380 58 D HA 0.439 5.075 4.640 -0.006 0.000 0.230 58 D C -1.071 175.160 176.300 -0.114 0.000 1.154 58 D CA -0.001 53.966 54.000 -0.055 0.000 0.859 58 D CB 1.324 42.089 40.800 -0.059 0.000 1.045 58 D HN 0.307 nan 8.370 nan 0.000 0.495 59 V N 3.794 123.621 119.914 -0.146 0.000 2.435 59 V HA 0.169 4.286 4.120 -0.006 0.000 0.290 59 V C 0.250 176.257 176.094 -0.145 0.000 1.030 59 V CA -0.972 61.180 62.300 -0.247 0.000 0.881 59 V CB 1.754 33.281 31.823 -0.493 0.000 0.983 59 V HN 0.466 nan 8.190 nan 0.000 0.445 60 D N 3.881 124.216 120.400 -0.108 0.000 2.435 60 D HA 0.129 4.765 4.640 -0.006 0.000 0.230 60 D C 0.950 177.245 176.300 -0.008 0.000 1.215 60 D CA 0.105 54.079 54.000 -0.043 0.000 0.947 60 D CB 1.332 42.119 40.800 -0.023 0.000 1.048 60 D HN 0.251 nan 8.370 nan 0.000 0.512 61 V N 3.246 123.162 119.914 0.003 0.000 2.407 61 V HA -0.260 3.857 4.120 -0.006 0.000 0.248 61 V C 2.549 178.699 176.094 0.094 0.000 1.055 61 V CA 2.076 64.418 62.300 0.070 0.000 1.049 61 V CB -0.663 31.199 31.823 0.065 0.000 0.662 61 V HN 0.663 nan 8.190 nan 0.000 0.455 62 S N 1.236 116.969 115.700 0.055 0.000 2.382 62 S HA -0.189 4.278 4.470 -0.006 0.000 0.228 62 S C 1.398 176.030 174.600 0.053 0.000 1.027 62 S CA 1.907 60.136 58.200 0.048 0.000 0.991 62 S CB -0.486 62.732 63.200 0.030 0.000 0.823 62 S HN 0.658 nan 8.310 nan 0.000 0.469 63 N N 1.479 120.212 118.700 0.056 0.000 2.204 63 N HA 0.313 5.049 4.740 -0.006 0.000 0.219 63 N C -0.557 175.007 175.510 0.089 0.000 1.151 63 N CA -0.071 53.013 53.050 0.056 0.000 0.867 63 N CB -0.217 38.291 38.487 0.036 0.000 1.043 63 N HN 0.546 nan 8.380 nan 0.000 0.516 64 N N 0.204 118.997 118.700 0.154 0.000 2.740 64 N HA -0.243 4.493 4.740 -0.006 0.000 0.248 64 N C -0.911 174.775 175.510 0.293 0.000 1.062 64 N CA 0.376 53.613 53.050 0.311 0.000 0.704 64 N CB -0.499 38.086 38.487 0.163 0.000 0.968 64 N HN 0.291 nan 8.380 nan 0.000 0.547 65 Q N 0.262 120.137 119.800 0.126 0.000 2.337 65 Q HA 0.553 4.890 4.340 -0.006 0.000 0.270 65 Q C -0.985 174.963 176.000 -0.086 0.000 1.043 65 Q CA -0.682 55.142 55.803 0.034 0.000 0.794 65 Q CB 1.754 30.502 28.738 0.017 0.000 1.281 65 Q HN 0.095 nan 8.270 nan 0.000 0.446 66 V N 5.838 125.669 119.914 -0.137 0.000 2.555 66 V HA 0.183 4.299 4.120 -0.006 0.000 0.286 66 V C 1.109 177.099 176.094 -0.174 0.000 1.044 66 V CA 0.251 62.403 62.300 -0.248 0.000 1.026 66 V CB 1.040 32.627 31.823 -0.393 0.000 0.981 66 V HN 0.853 nan 8.190 nan 0.000 0.480 67 R N 3.056 123.461 120.500 -0.159 0.000 2.090 67 R HA 0.159 4.496 4.340 -0.006 0.000 0.219 67 R C 0.245 176.480 176.300 -0.109 0.000 1.100 67 R CA 0.682 56.721 56.100 -0.101 0.000 0.991 67 R CB 0.254 30.510 30.300 -0.074 0.000 0.893 67 R HN 0.823 nan 8.270 nan 0.000 0.443 68 K N -0.859 119.444 120.400 -0.162 0.000 2.607 68 K HA 0.229 4.546 4.320 -0.006 0.000 0.287 68 K C -1.424 175.057 176.600 -0.199 0.000 0.996 68 K CA -0.793 55.418 56.287 -0.127 0.000 0.876 68 K CB 0.827 33.311 32.500 -0.028 0.000 1.496 68 K HN -0.264 nan 8.250 nan 0.000 0.415 69 F N 1.287 121.303 119.950 0.111 0.000 2.394 69 F HA 0.386 4.909 4.527 -0.006 0.000 0.340 69 F C 0.405 176.242 175.800 0.061 0.000 1.105 69 F CA -0.295 57.815 58.000 0.183 0.000 1.124 69 F CB 1.081 40.212 39.000 0.217 0.000 1.145 69 F HN 0.406 nan 8.300 nan 0.000 0.505 70 N N 2.274 121.099 118.700 0.207 0.000 2.430 70 N HA 0.241 4.978 4.740 -0.006 0.000 0.298 70 N C -0.626 174.875 175.510 -0.015 0.000 1.130 70 N CA -0.630 52.426 53.050 0.011 0.000 0.894 70 N CB 0.935 39.349 38.487 -0.122 0.000 1.209 70 N HN 0.483 nan 8.380 nan 0.000 0.503 71 N N -0.681 117.955 118.700 -0.107 0.000 2.714 71 N HA -0.146 4.590 4.740 -0.006 0.000 0.253 71 N C -1.034 174.614 175.510 0.230 0.000 1.024 71 N CA 0.371 53.365 53.050 -0.093 0.000 0.726 71 N CB -1.186 36.992 38.487 -0.514 0.000 0.908 71 N HN 0.235 nan 8.380 nan 0.000 0.542 72 V N 1.752 121.764 119.914 0.162 0.000 2.427 72 V HA 0.231 4.348 4.120 -0.006 0.000 0.268 72 V C 0.742 176.988 176.094 0.255 0.000 1.046 72 V CA -0.212 62.228 62.300 0.233 0.000 0.970 72 V CB -0.044 31.759 31.823 -0.033 0.000 1.001 72 V HN 0.095 nan 8.190 nan 0.000 0.476 73 F N 4.188 124.270 119.950 0.220 0.000 2.384 73 F HA 0.507 5.031 4.527 -0.006 0.000 0.338 73 F C 0.324 176.301 175.800 0.294 0.000 1.103 73 F CA -0.357 57.785 58.000 0.236 0.000 1.157 73 F CB 1.580 40.713 39.000 0.221 0.000 1.167 73 F HN 0.176 nan 8.300 nan 0.000 0.529 74 V N 5.310 125.379 119.914 0.260 0.000 2.444 74 V HA 0.371 4.487 4.120 -0.006 0.000 0.294 74 V C -0.863 175.122 176.094 -0.182 0.000 1.022 74 V CA -0.798 61.501 62.300 -0.001 0.000 0.850 74 V CB 1.614 33.267 31.823 -0.284 0.000 0.992 74 V HN 0.476 nan 8.190 nan 0.000 0.426 75 L N 5.682 126.737 121.223 -0.279 0.000 2.296 75 L HA 0.703 5.040 4.340 -0.006 0.000 0.286 75 L C -0.832 175.835 176.870 -0.339 0.000 1.023 75 L CA 0.130 54.691 54.840 -0.465 0.000 0.812 75 L CB 0.980 42.720 42.059 -0.531 0.000 1.223 75 L HN 0.450 nan 8.230 nan 0.000 0.421 76 F N 3.102 123.015 119.950 -0.062 0.000 2.432 76 F HA 0.614 5.138 4.527 -0.005 0.000 0.329 76 F C 1.367 177.175 175.800 0.013 0.000 1.076 76 F CA 0.131 58.158 58.000 0.045 0.000 1.018 76 F CB 1.767 40.782 39.000 0.025 0.000 1.201 76 F HN 0.636 nan 8.300 nan 0.000 0.489 77 G N 0.683 109.632 108.800 0.247 0.000 2.132 77 G HA2 -0.049 3.908 3.960 -0.006 0.000 0.234 77 G HA3 -0.049 3.908 3.960 -0.006 0.000 0.234 77 G C -0.696 174.268 174.900 0.107 0.000 0.989 77 G CA -0.027 45.159 45.100 0.144 0.000 0.676 77 G HN 1.202 nan 8.290 nan 0.000 0.522 78 V N -2.039 117.939 119.914 0.107 0.000 3.114 78 V HA 0.927 5.043 4.120 -0.006 0.000 0.308 78 V C 0.116 176.261 176.094 0.085 0.000 1.168 78 V CA -0.998 61.361 62.300 0.097 0.000 1.015 78 V CB 2.184 34.065 31.823 0.097 0.000 1.050 78 V HN 1.176 nan 8.190 nan 0.000 0.433 79 I N -0.060 120.557 120.570 0.079 0.000 3.002 79 I HA 1.087 5.253 4.170 -0.006 0.000 0.310 79 I C -0.198 175.963 176.117 0.073 0.000 1.087 79 I CA -1.042 60.288 61.300 0.050 0.000 1.017 79 I CB 2.147 40.136 38.000 -0.019 0.000 1.226 79 I HN 1.089 nan 8.210 nan 0.000 0.443 80 A N 1.877 124.759 122.820 0.103 0.000 2.435 80 A HA 0.935 5.252 4.320 -0.006 0.000 0.304 80 A C -0.464 177.171 177.584 0.085 0.000 1.064 80 A CA -0.243 51.838 52.037 0.073 0.000 0.727 80 A CB 1.628 20.617 19.000 -0.019 0.000 1.284 80 A HN 0.994 nan 8.150 nan 0.000 0.415 81 T N -1.183 113.391 114.554 0.032 0.000 2.841 81 T HA 0.612 4.959 4.350 -0.006 0.000 0.296 81 T C -0.775 173.928 174.700 0.005 0.000 1.166 81 T CA -0.874 61.247 62.100 0.034 0.000 1.007 81 T CB 1.542 70.406 68.868 -0.007 0.000 1.253 81 T HN 0.675 nan 8.240 nan 0.000 0.511 82 K N 0.733 121.135 120.400 0.004 0.000 2.248 82 K HA 0.422 4.739 4.320 -0.006 0.000 0.281 82 K C -1.445 175.147 176.600 -0.015 0.000 1.054 82 K CA -0.409 55.866 56.287 -0.021 0.000 0.903 82 K CB 0.626 33.113 32.500 -0.022 0.000 1.077 82 K HN 0.739 nan 8.250 nan 0.000 0.474 83 D N 3.147 123.537 120.400 -0.018 0.000 2.505 83 D HA 0.273 4.909 4.640 -0.006 0.000 0.250 83 D C -0.469 175.819 176.300 -0.019 0.000 1.164 83 D CA 0.080 54.075 54.000 -0.009 0.000 0.870 83 D CB 1.040 41.845 40.800 0.008 0.000 1.160 83 D HN 0.676 nan 8.370 nan 0.000 0.549 84 S N 3.297 118.985 115.700 -0.021 0.000 4.116 84 S HA -0.297 4.170 4.470 -0.006 0.000 0.623 84 S C 0.740 175.311 174.600 -0.048 0.000 1.933 84 S CA 0.729 58.911 58.200 -0.029 0.000 4.224 84 S CB -1.013 62.172 63.200 -0.025 0.000 0.208 84 S HN 0.706 nan 8.310 nan 0.000 0.527 85 N N 2.835 121.496 118.700 -0.064 0.000 2.251 85 N HA 0.330 5.066 4.740 -0.006 0.000 0.217 85 N C -0.401 175.032 175.510 -0.129 0.000 1.124 85 N CA 0.335 53.329 53.050 -0.094 0.000 0.843 85 N CB 0.166 38.596 38.487 -0.095 0.000 1.024 85 N HN 0.378 nan 8.380 nan 0.000 0.501 86 K N -0.143 120.192 120.400 -0.108 0.000 2.295 86 K HA 0.486 4.803 4.320 -0.006 0.000 0.239 86 K C -0.306 176.225 176.600 -0.114 0.000 0.991 86 K CA -0.779 55.427 56.287 -0.136 0.000 0.845 86 K CB 2.188 34.639 32.500 -0.081 0.000 1.197 86 K HN -0.116 nan 8.250 nan 0.000 0.441 87 I N 2.051 122.525 120.570 -0.160 0.000 2.352 87 I HA 0.131 4.298 4.170 -0.006 0.000 0.290 87 I C 0.045 176.235 176.117 0.121 0.000 1.036 87 I CA -0.174 61.088 61.300 -0.064 0.000 1.336 87 I CB 0.627 38.529 38.000 -0.164 0.000 1.407 87 I HN 0.336 nan 8.210 nan 0.000 0.497 88 K N 8.103 128.558 120.400 0.091 0.000 2.339 88 K HA 0.540 4.856 4.320 -0.006 0.000 0.264 88 K C -1.099 175.569 176.600 0.114 0.000 0.986 88 K CA -0.584 55.773 56.287 0.117 0.000 0.866 88 K CB 1.271 33.809 32.500 0.063 0.000 1.103 88 K HN 0.591 nan 8.250 nan 0.000 0.441 89 M N 3.365 123.055 119.600 0.150 0.000 2.364 89 M HA 0.279 4.755 4.480 -0.006 0.000 0.334 89 M C -1.141 175.221 176.300 0.103 0.000 1.107 89 M CA -0.492 54.887 55.300 0.132 0.000 0.988 89 M CB 1.930 34.639 32.600 0.181 0.000 1.673 89 M HN 0.612 nan 8.290 nan 0.000 0.441 90 Q N 2.426 122.278 119.800 0.087 0.000 2.375 90 Q HA 0.470 4.806 4.340 -0.006 0.000 0.271 90 Q C -1.472 174.589 176.000 0.102 0.000 1.074 90 Q CA -1.019 54.839 55.803 0.092 0.000 0.808 90 Q CB 3.141 31.935 28.738 0.095 0.000 1.327 90 Q HN 0.585 nan 8.270 nan 0.000 0.441 91 L N 1.786 123.067 121.223 0.097 0.000 2.410 91 L HA 0.156 4.493 4.340 -0.006 0.000 0.273 91 L C 0.863 177.801 176.870 0.113 0.000 1.152 91 L CA 1.035 55.928 54.840 0.088 0.000 0.855 91 L CB 0.883 42.979 42.059 0.063 0.000 1.129 91 L HN 0.926 nan 8.230 nan 0.000 0.463 92 T N 0.948 115.569 114.554 0.112 0.000 2.964 92 T HA 0.196 4.543 4.350 -0.006 0.000 0.249 92 T C 1.128 175.872 174.700 0.074 0.000 1.000 92 T CA 0.530 62.697 62.100 0.113 0.000 0.992 92 T CB -0.230 68.727 68.868 0.147 0.000 1.087 92 T HN 0.526 nan 8.240 nan 0.000 0.489 93 L N 0.602 121.867 121.223 0.070 0.000 4.625 93 L HA -0.159 4.178 4.340 -0.006 0.000 0.428 93 L C -0.015 176.889 176.870 0.058 0.000 1.129 93 L CA 0.501 55.373 54.840 0.054 0.000 0.978 93 L CB -1.733 40.347 42.059 0.035 0.000 2.043 93 L HN 0.438 nan 8.230 nan 0.000 0.847 94 N N 1.145 119.891 118.700 0.077 0.000 2.406 94 N HA 0.216 4.952 4.740 -0.006 0.000 0.251 94 N C -1.214 174.365 175.510 0.115 0.000 1.069 94 N CA -1.914 51.184 53.050 0.080 0.000 0.947 94 N CB 1.202 39.739 38.487 0.083 0.000 1.111 94 N HN -0.056 nan 8.380 nan 0.000 0.497 95 P HA -0.022 nan 4.420 nan 0.000 0.225 95 P C 0.782 178.198 177.300 0.194 0.000 1.148 95 P CA 0.753 63.916 63.100 0.105 0.000 0.779 95 P CB 0.115 31.812 31.700 -0.006 0.000 0.780 96 C N -1.175 118.233 119.300 0.181 0.000 2.539 96 C HA 0.111 4.567 4.460 -0.006 0.000 0.268 96 C C 0.887 176.077 174.990 0.334 0.000 1.395 96 C CA -0.216 58.952 59.018 0.251 0.000 1.757 96 C CB -1.366 26.468 27.740 0.156 0.000 1.851 96 C HN 0.207 nan 8.230 nan 0.000 0.545 97 D N 1.138 121.685 120.400 0.245 0.000 2.302 97 D HA 0.483 5.119 4.640 -0.006 0.000 0.248 97 D C -0.385 176.066 176.300 0.252 0.000 1.094 97 D CA 0.405 54.484 54.000 0.132 0.000 0.897 97 D CB 0.722 41.575 40.800 0.090 0.000 1.200 97 D HN 0.454 nan 8.370 nan 0.000 0.429 98 F N -1.144 118.859 119.950 0.088 0.000 2.668 98 F HA 0.654 5.178 4.527 -0.006 0.000 0.309 98 F C -1.553 174.275 175.800 0.046 0.000 1.117 98 F CA -1.180 56.790 58.000 -0.050 0.000 0.951 98 F CB 0.981 39.817 39.000 -0.274 0.000 1.323 98 F HN 0.027 nan 8.300 nan 0.000 0.451 99 V N 2.359 122.423 119.914 0.251 0.000 2.638 99 V HA 0.603 4.719 4.120 -0.006 0.000 0.306 99 V C -0.487 175.898 176.094 0.484 0.000 1.052 99 V CA -0.843 61.663 62.300 0.343 0.000 0.885 99 V CB 2.062 34.078 31.823 0.321 0.000 0.999 99 V HN 0.838 nan 8.190 nan 0.000 0.424 100 R N 2.205 122.980 120.500 0.459 0.000 2.668 100 R HA 0.896 5.233 4.340 -0.006 0.000 0.279 100 R C 0.221 176.696 176.300 0.292 0.000 0.976 100 R CA -0.350 56.008 56.100 0.429 0.000 0.978 100 R CB 2.106 32.591 30.300 0.308 0.000 1.133 100 R HN 0.965 nan 8.270 nan 0.000 0.484 101 G N 0.869 109.857 108.800 0.312 0.000 2.348 101 G HA2 0.350 4.307 3.960 -0.006 0.000 0.296 101 G HA3 0.350 4.307 3.960 -0.006 0.000 0.296 101 G C -1.748 173.198 174.900 0.076 0.000 1.258 101 G CA -0.746 44.271 45.100 -0.138 0.000 0.868 101 G HN 0.273 nan 8.290 nan 0.000 0.488 102 F N 0.001 120.068 119.950 0.195 0.000 2.497 102 F HA 0.702 5.226 4.527 -0.006 0.000 0.331 102 F C 0.802 176.793 175.800 0.318 0.000 1.060 102 F CA -0.924 57.315 58.000 0.400 0.000 0.989 102 F CB 1.963 41.230 39.000 0.446 0.000 1.245 102 F HN 0.403 nan 8.300 nan 0.000 0.486 103 V N -0.137 120.091 119.914 0.523 0.000 2.630 103 V HA 0.698 4.815 4.120 -0.006 0.000 0.305 103 V C -1.362 175.201 176.094 0.781 0.000 1.046 103 V CA -0.915 61.624 62.300 0.399 0.000 0.934 103 V CB 1.730 33.442 31.823 -0.184 0.000 1.003 103 V HN 0.671 nan 8.190 nan 0.000 0.451 104 F N 4.802 125.003 119.950 0.418 0.000 2.581 104 F HA 0.774 5.298 4.527 -0.006 0.000 0.311 104 F C -2.718 172.879 175.800 -0.339 0.000 1.113 104 F CA -2.209 55.854 58.000 0.106 0.000 0.935 104 F CB 3.239 42.282 39.000 0.071 0.000 1.232 104 F HN 0.454 nan 8.300 nan 0.000 0.445 105 P HA 0.117 nan 4.420 nan 0.000 0.251 105 P C -0.363 176.491 177.300 -0.744 0.000 1.718 105 P CA 0.180 62.383 63.100 -1.494 0.000 1.119 105 P CB 1.104 31.617 31.700 -1.979 0.000 1.762 109 P HA -0.135 nan 4.420 nan 0.000 0.216 109 P C 1.543 178.877 177.300 0.058 0.000 1.150 109 P CA 0.858 64.015 63.100 0.096 0.000 0.837 109 P CB 0.399 32.153 31.700 0.091 0.000 0.786 110 S N -0.556 115.160 115.700 0.027 0.000 2.359 110 S HA -0.284 4.182 4.470 -0.006 0.000 0.223 110 S C 2.048 176.635 174.600 -0.021 0.000 1.039 110 S CA 1.634 59.837 58.200 0.004 0.000 1.042 110 S CB -0.767 62.431 63.200 -0.004 0.000 0.915 110 S HN 0.195 nan 8.310 nan 0.000 0.439 111 Q N 0.039 119.817 119.800 -0.037 0.000 2.119 111 Q HA 0.015 4.352 4.340 -0.006 0.000 0.201 111 Q C 2.336 178.275 176.000 -0.102 0.000 0.972 111 Q CA 1.459 57.213 55.803 -0.082 0.000 0.847 111 Q CB -0.257 28.420 28.738 -0.101 0.000 0.903 111 Q HN 0.534 nan 8.270 nan 0.000 0.433 112 L N 0.653 121.839 121.223 -0.062 0.000 2.156 112 L HA -0.145 4.192 4.340 -0.006 0.000 0.208 112 L C 1.719 178.534 176.870 -0.092 0.000 1.095 112 L CA 0.460 55.244 54.840 -0.094 0.000 0.770 112 L CB -0.354 41.662 42.059 -0.071 0.000 0.914 112 L HN 0.216 nan 8.230 nan 0.000 0.439 113 N N 0.232 118.918 118.700 -0.022 0.000 2.289 113 N HA -0.145 4.591 4.740 -0.006 0.000 0.184 113 N C 1.502 176.995 175.510 -0.028 0.000 1.016 113 N CA 0.910 53.970 53.050 0.018 0.000 0.872 113 N CB -0.369 38.146 38.487 0.047 0.000 0.973 113 N HN 0.305 nan 8.380 nan 0.000 0.433 114 N N 0.359 119.012 118.700 -0.077 0.000 2.396 114 N HA 0.037 4.773 4.740 -0.006 0.000 0.180 114 N C 1.533 176.935 175.510 -0.179 0.000 1.028 114 N CA 0.418 53.403 53.050 -0.108 0.000 0.893 114 N CB 0.157 38.577 38.487 -0.112 0.000 0.967 114 N HN 0.370 nan 8.380 nan 0.000 0.440 115 I N -1.096 119.312 120.570 -0.269 0.000 2.867 115 I HA 0.027 4.194 4.170 -0.006 0.000 0.265 115 I C -0.162 175.602 176.117 -0.589 0.000 1.162 115 I CA 0.343 61.349 61.300 -0.490 0.000 1.471 115 I CB 0.198 37.782 38.000 -0.692 0.000 1.123 115 I HN -0.156 nan 8.210 nan 0.000 0.440 116 F N -0.087 119.741 119.950 -0.204 0.000 2.458 116 F HA 0.472 4.996 4.527 -0.005 0.000 0.330 116 F C 1.157 176.927 175.800 -0.051 0.000 1.082 116 F CA -0.694 57.221 58.000 -0.142 0.000 0.995 116 F CB 1.364 40.227 39.000 -0.228 0.000 1.170 116 F HN -0.218 nan 8.300 nan 0.000 0.478 117 A N 1.156 124.097 122.820 0.202 0.000 1.969 117 A HA 0.006 4.323 4.320 -0.006 0.000 0.218 117 A C 0.878 178.546 177.584 0.140 0.000 1.169 117 A CA 1.234 53.344 52.037 0.122 0.000 0.635 117 A CB -0.669 18.389 19.000 0.097 0.000 0.810 117 A HN 0.600 nan 8.150 nan 0.000 0.445 118 S N -1.122 114.699 115.700 0.201 0.000 2.509 118 S HA 0.418 4.885 4.470 -0.006 0.000 0.297 118 S C 0.245 174.991 174.600 0.243 0.000 1.118 118 S CA -0.754 57.550 58.200 0.175 0.000 1.074 118 S CB 1.244 64.529 63.200 0.141 0.000 1.038 118 S HN 0.251 nan 8.310 nan 0.000 0.498 119 N N 1.754 120.558 118.700 0.174 0.000 2.331 119 N HA -0.050 4.686 4.740 -0.006 0.000 0.180 119 N C 0.212 175.788 175.510 0.110 0.000 1.019 119 N CA 0.565 53.728 53.050 0.189 0.000 0.881 119 N CB -0.816 37.737 38.487 0.111 0.000 0.972 119 N HN 0.781 nan 8.380 nan 0.000 0.435 120 N N 1.764 120.494 118.700 0.050 0.000 2.434 120 N HA -0.039 4.698 4.740 -0.006 0.000 0.268 120 N C -0.578 174.814 175.510 -0.197 0.000 1.256 120 N CA 0.183 53.206 53.050 -0.045 0.000 0.914 120 N CB 0.271 38.753 38.487 -0.009 0.000 1.088 120 N HN 0.226 nan 8.380 nan 0.000 0.478 121 K N 0.899 121.096 120.400 -0.338 0.000 2.435 121 K HA 0.712 5.029 4.320 -0.006 0.000 0.251 121 K C -1.175 175.266 176.600 -0.265 0.000 0.954 121 K CA -1.070 54.897 56.287 -0.532 0.000 0.820 121 K CB 1.563 33.427 32.500 -1.060 0.000 1.292 121 K HN 0.146 nan 8.250 nan 0.000 0.436 122 V N -1.845 117.953 119.914 -0.194 0.000 2.962 122 V HA 0.555 4.672 4.120 -0.006 0.000 0.313 122 V C -0.602 175.466 176.094 -0.044 0.000 1.099 122 V CA -0.911 61.335 62.300 -0.090 0.000 0.971 122 V CB 1.800 33.594 31.823 -0.048 0.000 1.028 122 V HN 0.826 nan 8.190 nan 0.000 0.430 123 S N 1.788 117.484 115.700 -0.007 0.000 2.523 123 S HA 0.695 5.161 4.470 -0.006 0.000 0.275 123 S C -0.264 174.373 174.600 0.061 0.000 1.281 123 S CA -0.403 57.822 58.200 0.042 0.000 1.050 123 S CB 1.170 64.395 63.200 0.041 0.000 0.937 123 S HN 0.774 nan 8.310 nan 0.000 0.492 124 V N 2.534 122.519 119.914 0.119 0.000 2.656 124 V HA 0.409 4.526 4.120 -0.006 0.000 0.307 124 V C 0.355 176.566 176.094 0.195 0.000 1.051 124 V CA -0.890 61.484 62.300 0.124 0.000 0.893 124 V CB 2.054 33.937 31.823 0.101 0.000 0.999 124 V HN 0.873 nan 8.190 nan 0.000 0.426 125 S N 2.228 118.010 115.700 0.136 0.000 2.552 125 S HA -0.012 4.455 4.470 -0.006 0.000 0.289 125 S C 1.286 176.052 174.600 0.276 0.000 1.304 125 S CA 0.114 58.405 58.200 0.151 0.000 1.063 125 S CB 0.560 63.815 63.200 0.091 0.000 0.848 125 S HN 0.913 nan 8.310 nan 0.000 0.499 126 E N 3.886 124.235 120.200 0.247 0.000 2.209 126 E HA -0.204 4.143 4.350 -0.006 0.000 0.196 126 E C 1.737 178.524 176.600 0.312 0.000 0.993 126 E CA 1.506 58.090 56.400 0.305 0.000 0.819 126 E CB -0.101 29.684 29.700 0.141 0.000 0.745 126 E HN 0.880 nan 8.360 nan 0.000 0.477 127 K N -0.348 120.161 120.400 0.181 0.000 2.362 127 K HA 0.049 4.366 4.320 -0.006 0.000 0.200 127 K C 1.885 178.553 176.600 0.114 0.000 1.046 127 K CA 0.984 57.340 56.287 0.115 0.000 0.952 127 K CB -0.080 32.456 32.500 0.060 0.000 0.753 127 K HN 0.022 nan 8.250 nan 0.000 0.466 128 A N 1.043 123.940 122.820 0.129 0.000 2.014 128 A HA 0.090 4.407 4.320 -0.006 0.000 0.218 128 A C 0.273 177.843 177.584 -0.024 0.000 1.163 128 A CA 0.354 52.392 52.037 0.002 0.000 0.652 128 A CB -0.424 18.505 19.000 -0.118 0.000 0.808 128 A HN 0.270 nan 8.150 nan 0.000 0.449 129 F N -0.172 119.805 119.950 0.045 0.000 2.375 129 F HA 0.547 5.070 4.527 -0.006 0.000 0.333 129 F C 0.835 176.617 175.800 -0.030 0.000 1.104 129 F CA -0.455 57.552 58.000 0.012 0.000 1.149 129 F CB 0.964 39.975 39.000 0.018 0.000 1.190 129 F HN 0.142 nan 8.300 nan 0.000 0.533 130 A N 3.828 126.768 122.820 0.199 0.000 2.316 130 A HA 0.725 5.042 4.320 -0.006 0.000 0.284 130 A C -0.536 176.964 177.584 -0.139 0.000 1.115 130 A CA -0.470 51.613 52.037 0.076 0.000 0.812 130 A CB 0.190 19.319 19.000 0.214 0.000 1.064 130 A HN 0.713 nan 8.150 nan 0.000 0.489 131 I N 2.281 122.706 120.570 -0.242 0.000 2.418 131 I HA 0.281 4.447 4.170 -0.006 0.000 0.287 131 I C -0.717 175.282 176.117 -0.197 0.000 1.008 131 I CA -0.173 60.897 61.300 -0.385 0.000 1.104 131 I CB 1.503 39.149 38.000 -0.591 0.000 1.264 131 I HN 0.476 nan 8.210 nan 0.000 0.438 132 L N 6.195 127.333 121.223 -0.142 0.000 2.325 132 L HA 0.444 4.780 4.340 -0.006 0.000 0.279 132 L C 0.299 177.116 176.870 -0.089 0.000 1.054 132 L CA -0.735 54.044 54.840 -0.102 0.000 0.804 132 L CB 0.556 42.556 42.059 -0.099 0.000 1.200 132 L HN 0.629 nan 8.230 nan 0.000 0.436 133 N N 1.412 120.066 118.700 -0.075 0.000 2.714 133 N HA -0.210 4.527 4.740 -0.006 0.000 0.252 133 N C 0.117 175.574 175.510 -0.089 0.000 1.014 133 N CA 0.678 53.690 53.050 -0.063 0.000 0.735 133 N CB -1.020 37.448 38.487 -0.032 0.000 0.924 133 N HN 0.600 nan 8.380 nan 0.000 0.540 134 R N 1.161 121.595 120.500 -0.109 0.000 2.585 134 R HA 0.120 4.457 4.340 -0.006 0.000 0.275 134 R C 0.153 176.385 176.300 -0.114 0.000 1.018 134 R CA 0.530 56.550 56.100 -0.134 0.000 1.072 134 R CB 0.505 30.727 30.300 -0.131 0.000 0.953 134 R HN 0.244 nan 8.270 nan 0.000 0.419 135 K N 3.688 124.004 120.400 -0.139 0.000 2.616 135 K HA 0.071 4.388 4.320 -0.006 0.000 0.255 135 K C -1.215 175.331 176.600 -0.091 0.000 0.995 135 K CA -0.567 55.657 56.287 -0.105 0.000 0.860 135 K CB 0.862 33.300 32.500 -0.104 0.000 1.264 135 K HN 0.632 nan 8.250 nan 0.000 0.451 136 K N 2.659 123.037 120.400 -0.036 0.000 3.451 136 K HA -0.174 4.143 4.320 -0.006 0.000 0.273 136 K C 0.489 177.138 176.600 0.082 0.000 0.944 136 K CA 1.144 57.441 56.287 0.016 0.000 0.734 136 K CB -0.489 32.032 32.500 0.035 0.000 1.437 136 K HN 0.703 nan 8.250 nan 0.000 0.454 137 E N -0.408 119.821 120.200 0.049 0.000 2.463 137 E HA 0.000 4.347 4.350 -0.006 0.000 0.193 137 E C 1.396 178.024 176.600 0.047 0.000 1.041 137 E CA 0.864 57.341 56.400 0.129 0.000 0.879 137 E CB 0.243 29.974 29.700 0.051 0.000 0.997 137 E HN 0.449 nan 8.360 nan 0.000 0.478 138 G N 1.377 110.186 108.800 0.014 0.000 2.470 138 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.220 138 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.220 138 G C 1.602 176.461 174.900 -0.068 0.000 1.121 138 G CA 0.838 45.922 45.100 -0.026 0.000 0.766 138 G HN 0.449 nan 8.290 nan 0.000 0.553 139 A N 0.032 122.804 122.820 -0.079 0.000 2.019 139 A HA 0.261 4.578 4.320 -0.006 0.000 0.219 139 A C 1.360 178.724 177.584 -0.367 0.000 1.164 139 A CA 0.515 52.480 52.037 -0.121 0.000 0.644 139 A CB -0.300 18.664 19.000 -0.061 0.000 0.805 139 A HN 0.207 nan 8.150 nan 0.000 0.449 140 V N 1.845 121.341 119.914 -0.697 0.000 2.872 140 V HA 0.209 4.325 4.120 -0.006 0.000 0.307 140 V C 1.086 176.779 176.094 -0.668 0.000 1.072 140 V CA 0.062 61.575 62.300 -1.311 0.000 1.148 140 V CB 0.830 32.108 31.823 -0.909 0.000 0.954 140 V HN 0.601 nan 8.190 nan 0.000 0.490 141 S N 2.805 118.118 115.700 -0.645 0.000 2.600 141 S HA 0.095 4.561 4.470 -0.006 0.000 0.265 141 S C 1.320 175.867 174.600 -0.090 0.000 1.325 141 S CA -0.022 58.093 58.200 -0.142 0.000 1.002 141 S CB 0.936 64.196 63.200 0.100 0.000 0.921 141 S HN 1.056 nan 8.310 nan 0.000 0.554 142 S N -0.379 115.315 115.700 -0.010 0.000 2.489 142 S HA 0.074 4.541 4.470 -0.006 0.000 0.228 142 S C 0.873 175.508 174.600 0.059 0.000 0.995 142 S CA 0.433 58.645 58.200 0.019 0.000 0.934 142 S CB -0.967 62.248 63.200 0.025 0.000 0.771 142 S HN 1.129 nan 8.310 nan 0.000 0.522 143 T N -0.031 114.566 114.554 0.072 0.000 2.908 143 T HA 0.741 5.088 4.350 -0.006 0.000 0.290 143 T C -0.743 174.034 174.700 0.129 0.000 1.034 143 T CA -1.030 61.137 62.100 0.111 0.000 1.010 143 T CB 1.446 70.372 68.868 0.097 0.000 1.068 143 T HN 0.068 nan 8.240 nan 0.000 0.481 144 I N 2.465 123.141 120.570 0.178 0.000 2.509 144 I HA 0.398 4.565 4.170 -0.006 0.000 0.293 144 I C -0.288 175.959 176.117 0.217 0.000 1.020 144 I CA -1.032 60.382 61.300 0.189 0.000 1.088 144 I CB 1.824 39.887 38.000 0.105 0.000 1.267 144 I HN 0.703 nan 8.210 nan 0.000 0.430 145 N N 4.627 123.451 118.700 0.207 0.000 2.470 145 N HA 0.309 5.045 4.740 -0.006 0.000 0.268 145 N C -0.659 174.971 175.510 0.199 0.000 1.136 145 N CA -0.038 53.098 53.050 0.143 0.000 0.961 145 N CB 1.723 40.285 38.487 0.125 0.000 1.067 145 N HN 0.257 nan 8.380 nan 0.000 0.468 146 V N 3.942 123.907 119.914 0.086 0.000 2.444 146 V HA 0.240 4.357 4.120 -0.006 0.000 0.294 146 V C -0.835 175.194 176.094 -0.108 0.000 1.022 146 V CA -0.762 61.621 62.300 0.137 0.000 0.850 146 V CB 0.788 32.725 31.823 0.190 0.000 0.992 146 V HN 0.459 nan 8.190 nan 0.000 0.426 147 Y N 5.481 125.602 120.300 -0.298 0.000 2.504 147 Y HA 0.603 5.150 4.550 -0.005 0.000 0.351 147 Y C 0.103 175.893 175.900 -0.183 0.000 0.988 147 Y CA -0.132 57.717 58.100 -0.420 0.000 1.239 147 Y CB 0.991 38.769 38.460 -1.136 0.000 1.128 147 Y HN 0.550 nan 8.280 nan 0.000 0.525 148 I N 3.080 123.646 120.570 -0.008 0.000 2.619 148 I HA 0.364 4.530 4.170 -0.006 0.000 0.292 148 I C 0.082 176.224 176.117 0.043 0.000 1.100 148 I CA -0.607 60.721 61.300 0.046 0.000 1.043 148 I CB 1.743 39.766 38.000 0.038 0.000 1.239 148 I HN 0.594 nan 8.210 nan 0.000 0.420 149 T N 2.262 116.857 114.554 0.067 0.000 2.766 149 T HA 0.180 4.527 4.350 -0.006 0.000 0.295 149 T C 0.574 175.301 174.700 0.046 0.000 1.024 149 T CA -0.155 61.982 62.100 0.061 0.000 1.018 149 T CB 0.991 69.901 68.868 0.071 0.000 1.002 149 T HN 0.730 nan 8.240 nan 0.000 0.532 150 Q N 0.333 120.158 119.800 0.041 0.000 2.444 150 Q HA 0.112 4.448 4.340 -0.006 0.000 0.206 150 Q C -0.123 175.901 176.000 0.039 0.000 0.948 150 Q CA 0.193 56.015 55.803 0.032 0.000 0.946 150 Q CB 0.099 28.852 28.738 0.025 0.000 1.027 150 Q HN 0.527 nan 8.270 nan 0.000 0.513 151 N N 1.966 120.697 118.700 0.052 0.000 2.417 151 N HA 0.110 4.847 4.740 -0.006 0.000 0.274 151 N C -0.370 175.188 175.510 0.081 0.000 0.987 151 N CA -0.011 53.074 53.050 0.059 0.000 0.912 151 N CB 1.701 40.225 38.487 0.061 0.000 1.177 151 N HN 0.067 nan 8.380 nan 0.000 0.490 152 T N -0.495 114.103 114.554 0.072 0.000 2.856 152 T HA 0.117 4.464 4.350 -0.006 0.000 0.306 152 T C -0.199 174.584 174.700 0.138 0.000 1.062 152 T CA -0.095 62.060 62.100 0.091 0.000 1.083 152 T CB 0.640 69.540 68.868 0.053 0.000 0.984 152 T HN 0.380 nan 8.240 nan 0.000 0.542 153 Y N 1.590 121.907 120.300 0.028 0.000 2.335 153 Y HA 0.457 5.004 4.550 -0.005 0.000 0.338 153 Y C 1.107 177.020 175.900 0.022 0.000 0.977 153 Y CA -0.646 57.470 58.100 0.026 0.000 1.114 153 Y CB 1.727 40.206 38.460 0.031 0.000 1.182 153 Y HN 0.947 nan 8.280 nan 0.000 0.463 154 T N 0.976 115.180 114.554 -0.584 0.000 3.040 154 T HA 0.389 4.736 4.350 -0.006 0.000 0.266 154 T C 0.783 175.161 174.700 -0.537 0.000 1.005 154 T CA 0.185 62.044 62.100 -0.402 0.000 0.906 154 T CB -0.219 68.522 68.868 -0.212 0.000 1.082 154 T HN 0.730 nan 8.240 nan 0.000 0.531 155 G N 1.453 109.572 108.800 -1.134 0.000 2.535 155 G HA2 0.429 4.386 3.960 -0.006 0.000 0.282 155 G HA3 0.429 4.386 3.960 -0.006 0.000 0.282 155 G C -0.272 174.523 174.900 -0.175 0.000 1.350 155 G CA -0.786 43.952 45.100 -0.604 0.000 1.039 155 G HN 0.312 nan 8.290 nan 0.000 0.509 156 N N -0.160 118.569 118.700 0.048 0.000 2.503 156 N HA 0.337 5.073 4.740 -0.006 0.000 0.267 156 N C 0.511 176.158 175.510 0.227 0.000 1.214 156 N CA 0.196 53.315 53.050 0.115 0.000 0.959 156 N CB 1.347 39.874 38.487 0.067 0.000 1.142 156 N HN 0.682 nan 8.380 nan 0.000 0.455 157 T N -2.398 112.243 114.554 0.146 0.000 2.930 157 T HA 0.730 5.077 4.350 -0.006 0.000 0.290 157 T C -0.399 174.310 174.700 0.016 0.000 1.052 157 T CA -0.908 61.248 62.100 0.092 0.000 1.017 157 T CB 2.261 71.178 68.868 0.082 0.000 1.137 157 T HN 0.591 nan 8.240 nan 0.000 0.511 158 K N 0.315 120.689 120.400 -0.044 0.000 2.533 158 K HA 0.614 4.930 4.320 -0.006 0.000 0.272 158 K C -1.343 175.161 176.600 -0.160 0.000 0.985 158 K CA -1.187 55.056 56.287 -0.073 0.000 0.876 158 K CB 1.530 33.996 32.500 -0.056 0.000 1.452 158 K HN 0.390 nan 8.250 nan 0.000 0.439 159 I N 1.602 122.077 120.570 -0.158 0.000 2.395 159 I HA 0.294 4.460 4.170 -0.006 0.000 0.289 159 I C 0.054 176.011 176.117 -0.266 0.000 1.023 159 I CA -0.073 61.086 61.300 -0.235 0.000 1.350 159 I CB 0.869 38.810 38.000 -0.100 0.000 1.409 159 I HN 0.796 nan 8.210 nan 0.000 0.507 160 E N 5.533 125.440 120.200 -0.489 0.000 2.277 160 E HA 0.524 4.870 4.350 -0.006 0.000 0.266 160 E C -0.915 175.450 176.600 -0.393 0.000 0.901 160 E CA -0.822 55.294 56.400 -0.473 0.000 0.782 160 E CB 2.310 31.612 29.700 -0.663 0.000 1.228 160 E HN 0.626 nan 8.360 nan 0.000 0.424 161 K N 3.141 123.463 120.400 -0.130 0.000 2.238 161 K HA 0.527 4.844 4.320 -0.006 0.000 0.239 161 K C 0.108 176.782 176.600 0.122 0.000 0.987 161 K CA -0.879 55.428 56.287 0.034 0.000 0.857 161 K CB 1.303 33.831 32.500 0.048 0.000 1.154 161 K HN 0.531 nan 8.250 nan 0.000 0.439 162 I N -1.719 118.961 120.570 0.184 0.000 3.110 162 I HA 0.246 4.412 4.170 -0.006 0.000 0.314 162 I C -0.495 175.695 176.117 0.121 0.000 1.020 162 I CA -1.030 60.371 61.300 0.169 0.000 1.169 162 I CB 1.001 39.089 38.000 0.147 0.000 1.437 162 I HN 0.631 nan 8.210 nan 0.000 0.595 163 Q N 0.610 120.474 119.800 0.106 0.000 2.240 163 Q HA 0.304 4.641 4.340 -0.006 0.000 0.260 163 Q C 0.439 176.497 176.000 0.096 0.000 1.018 163 Q CA -0.704 55.151 55.803 0.087 0.000 0.898 163 Q CB 1.720 30.500 28.738 0.069 0.000 1.301 163 Q HN 0.588 nan 8.270 nan 0.000 0.469 164 Q N 0.182 120.033 119.800 0.086 0.000 2.170 164 Q HA -0.102 4.234 4.340 -0.006 0.000 0.203 164 Q C 0.267 176.327 176.000 0.101 0.000 0.976 164 Q CA 0.945 56.805 55.803 0.096 0.000 0.858 164 Q CB 0.168 28.952 28.738 0.077 0.000 0.907 164 Q HN 0.401 nan 8.270 nan 0.000 0.433 165 N N -0.375 118.374 118.700 0.082 0.000 2.458 165 N HA 0.094 4.831 4.740 -0.006 0.000 0.274 165 N C 0.139 175.701 175.510 0.087 0.000 1.242 165 N CA 0.146 53.244 53.050 0.079 0.000 0.904 165 N CB 0.917 39.434 38.487 0.050 0.000 1.206 165 N HN 0.071 nan 8.380 nan 0.000 0.510 166 T N -0.023 114.598 114.554 0.110 0.000 2.851 166 T HA 0.200 4.547 4.350 -0.006 0.000 0.262 166 T C 1.040 175.868 174.700 0.214 0.000 1.043 166 T CA 0.717 62.900 62.100 0.140 0.000 1.140 166 T CB 0.567 69.511 68.868 0.126 0.000 0.872 166 T HN 0.159 nan 8.240 nan 0.000 0.446 167 I N 1.595 122.285 120.570 0.200 0.000 2.377 167 I HA 0.447 4.613 4.170 -0.006 0.000 0.293 167 I C -0.868 175.394 176.117 0.242 0.000 0.987 167 I CA -0.731 60.738 61.300 0.282 0.000 1.185 167 I CB 1.747 39.927 38.000 0.299 0.000 1.341 167 I HN 0.043 nan 8.210 nan 0.000 0.455 168 I N 7.114 127.832 120.570 0.247 0.000 2.533 168 I HA 0.463 4.630 4.170 -0.006 0.000 0.290 168 I C -0.735 175.502 176.117 0.200 0.000 1.056 168 I CA -0.527 60.872 61.300 0.165 0.000 1.057 168 I CB 2.285 40.342 38.000 0.095 0.000 1.240 168 I HN 0.368 nan 8.210 nan 0.000 0.423 169 I N 5.458 126.100 120.570 0.121 0.000 2.389 169 I HA 0.354 4.520 4.170 -0.006 0.000 0.288 169 I C -0.567 175.608 176.117 0.097 0.000 0.999 169 I CA -0.384 60.999 61.300 0.139 0.000 1.129 169 I CB 1.576 39.569 38.000 -0.012 0.000 1.288 169 I HN 0.544 nan 8.210 nan 0.000 0.444 170 E N 6.192 126.453 120.200 0.102 0.000 2.185 170 E HA 0.366 4.713 4.350 -0.006 0.000 0.261 170 E C -0.900 175.689 176.600 -0.018 0.000 0.879 170 E CA -0.906 55.484 56.400 -0.016 0.000 0.756 170 E CB 2.149 31.852 29.700 0.005 0.000 1.152 170 E HN 0.385 nan 8.360 nan 0.000 0.416 171 K N 1.754 122.047 120.400 -0.180 0.000 2.219 171 K HA 0.135 4.451 4.320 -0.006 0.000 0.258 171 K C 0.693 177.271 176.600 -0.037 0.000 1.008 171 K CA -0.277 55.955 56.287 -0.092 0.000 0.928 171 K CB 0.535 32.924 32.500 -0.184 0.000 0.983 171 K HN 0.398 nan 8.250 nan 0.000 0.484 172 N N 0.675 119.382 118.700 0.012 0.000 2.550 172 N HA -0.097 4.639 4.740 -0.006 0.000 0.186 172 N C 1.220 176.726 175.510 -0.008 0.000 1.110 172 N CA 0.897 53.957 53.050 0.016 0.000 0.912 172 N CB -0.088 38.423 38.487 0.041 0.000 0.968 172 N HN 0.639 nan 8.380 nan 0.000 0.448 173 T N -3.534 111.005 114.554 -0.026 0.000 3.072 173 T HA 0.165 4.512 4.350 -0.006 0.000 0.266 173 T C 1.515 176.185 174.700 -0.049 0.000 1.127 173 T CA 0.957 63.037 62.100 -0.034 0.000 1.107 173 T CB 0.060 68.904 68.868 -0.040 0.000 0.910 173 T HN 0.273 nan 8.240 nan 0.000 0.513 174 G N 1.047 109.808 108.800 -0.064 0.000 2.213 174 G HA2 -0.174 3.783 3.960 -0.006 0.000 0.226 174 G HA3 -0.174 3.783 3.960 -0.006 0.000 0.226 174 G C 0.009 174.846 174.900 -0.106 0.000 0.992 174 G CA -0.175 44.881 45.100 -0.073 0.000 0.632 174 G HN 0.519 nan 8.290 nan 0.000 0.511 175 I N 1.910 122.395 120.570 -0.142 0.000 2.618 175 I HA 0.306 4.472 4.170 -0.006 0.000 0.284 175 I C 0.967 176.891 176.117 -0.322 0.000 1.146 175 I CA -0.292 60.882 61.300 -0.209 0.000 1.425 175 I CB 0.887 38.745 38.000 -0.236 0.000 1.383 175 I HN -0.043 nan 8.210 nan 0.000 0.562 176 V N 7.344 127.096 119.914 -0.270 0.000 2.483 176 V HA 0.345 4.461 4.120 -0.006 0.000 0.295 176 V C -0.070 175.857 176.094 -0.279 0.000 1.035 176 V CA -0.717 61.436 62.300 -0.245 0.000 0.896 176 V CB 1.490 33.252 31.823 -0.101 0.000 0.986 176 V HN 0.300 nan 8.190 nan 0.000 0.447 177 F N 2.818 122.740 119.950 -0.047 0.000 2.427 177 F HA 0.392 4.917 4.527 -0.004 0.000 0.352 177 F C 0.885 176.648 175.800 -0.062 0.000 1.100 177 F CA -0.659 57.299 58.000 -0.070 0.000 1.191 177 F CB 0.569 39.490 39.000 -0.131 0.000 1.128 177 F HN 0.337 nan 8.300 nan 0.000 0.533 178 K N 4.117 124.606 120.400 0.149 0.000 2.368 178 K HA 0.407 4.723 4.320 -0.006 0.000 0.282 178 K C -0.647 175.984 176.600 0.053 0.000 1.035 178 K CA 0.063 56.398 56.287 0.078 0.000 0.973 178 K CB 0.649 33.184 32.500 0.059 0.000 0.957 178 K HN 0.502 nan 8.250 nan 0.000 0.474 179 I N 5.525 126.131 120.570 0.060 0.000 2.382 179 I HA 0.236 4.403 4.170 -0.006 0.000 0.286 179 I C -2.150 174.023 176.117 0.093 0.000 1.002 179 I CA -2.553 58.785 61.300 0.063 0.000 1.135 179 I CB 1.537 39.634 38.000 0.161 0.000 1.288 179 I HN 0.359 nan 8.210 nan 0.000 0.448 180 P HA 0.207 nan 4.420 nan 0.000 0.271 180 P C 0.091 177.467 177.300 0.126 0.000 1.216 180 P CA -0.338 62.810 63.100 0.080 0.000 0.776 180 P CB 0.672 32.404 31.700 0.053 0.000 0.881 181 N N 1.491 120.257 118.700 0.109 0.000 2.166 181 N HA -0.142 4.595 4.740 -0.006 0.000 0.186 181 N C 0.955 176.540 175.510 0.126 0.000 1.019 181 N CA 1.275 54.398 53.050 0.121 0.000 0.856 181 N CB -0.425 38.116 38.487 0.089 0.000 0.993 181 N HN 0.463 nan 8.380 nan 0.000 0.426 182 D N 0.492 120.953 120.400 0.101 0.000 2.178 182 D HA -0.051 4.586 4.640 -0.006 0.000 0.201 182 D C 1.771 178.141 176.300 0.117 0.000 0.980 182 D CA 0.659 54.713 54.000 0.090 0.000 0.842 182 D CB -0.015 40.823 40.800 0.063 0.000 0.948 182 D HN 0.164 nan 8.370 nan 0.000 0.472 183 M N -0.332 119.364 119.600 0.160 0.000 2.492 183 M HA 0.036 4.513 4.480 -0.006 0.000 0.262 183 M C 1.925 178.436 176.300 0.352 0.000 1.090 183 M CA 0.473 55.910 55.300 0.228 0.000 1.110 183 M CB -0.546 32.173 32.600 0.198 0.000 1.407 183 M HN 0.080 nan 8.290 nan 0.000 0.470 184 L N 0.322 121.745 121.223 0.333 0.000 2.376 184 L HA -0.149 4.187 4.340 -0.006 0.000 0.219 184 L C 1.765 178.734 176.870 0.165 0.000 1.133 184 L CA 0.299 55.312 54.840 0.288 0.000 0.816 184 L CB -0.756 41.467 42.059 0.273 0.000 0.933 184 L HN 0.295 nan 8.230 nan 0.000 0.449 185 N N 0.503 119.270 118.700 0.112 0.000 2.348 185 N HA -0.205 4.532 4.740 -0.006 0.000 0.185 185 N C 1.773 177.287 175.510 0.005 0.000 1.019 185 N CA 1.113 54.205 53.050 0.069 0.000 0.880 185 N CB -0.206 38.315 38.487 0.058 0.000 0.965 185 N HN 0.398 nan 8.380 nan 0.000 0.437 186 I N -0.244 120.261 120.570 -0.109 0.000 2.614 186 I HA -0.151 4.016 4.170 -0.006 0.000 0.258 186 I C -0.416 175.479 176.117 -0.370 0.000 1.189 186 I CA 0.586 61.718 61.300 -0.280 0.000 1.462 186 I CB 0.066 37.804 38.000 -0.437 0.000 1.092 186 I HN -0.159 nan 8.210 nan 0.000 0.442 187 F N 2.129 122.056 119.950 -0.038 0.000 2.368 187 F HA 0.470 4.994 4.527 -0.005 0.000 0.362 187 F C 0.384 176.249 175.800 0.108 0.000 1.137 187 F CA -0.232 57.746 58.000 -0.036 0.000 1.161 187 F CB 0.258 39.151 39.000 -0.179 0.000 1.265 187 F HN -0.159 nan 8.300 nan 0.000 0.530 188 R N 2.722 123.435 120.500 0.356 0.000 2.740 188 R HA 0.650 4.987 4.340 -0.006 0.000 0.273 188 R C -1.676 174.912 176.300 0.480 0.000 0.998 188 R CA -1.163 55.140 56.100 0.338 0.000 0.900 188 R CB 2.992 33.476 30.300 0.307 0.000 1.223 188 R HN 0.600 nan 8.270 nan 0.000 0.466 189 Y N -2.668 117.660 120.300 0.047 0.000 2.641 189 Y HA 0.469 5.016 4.550 -0.006 0.000 0.333 189 Y C -1.329 174.367 175.900 -0.341 0.000 1.174 189 Y CA -1.149 56.852 58.100 -0.164 0.000 1.057 189 Y CB 0.941 39.388 38.460 -0.023 0.000 1.322 189 Y HN 0.344 nan 8.280 nan 0.000 0.457 190 S N 1.424 116.871 115.700 -0.421 0.000 2.537 190 S HA 0.649 5.116 4.470 -0.006 0.000 0.275 190 S C -0.275 174.263 174.600 -0.103 0.000 1.272 190 S CA -0.107 57.884 58.200 -0.347 0.000 1.050 190 S CB 1.366 64.356 63.200 -0.350 0.000 0.961 190 S HN 0.826 nan 8.310 nan 0.000 0.496 191 T N 0.920 115.390 114.554 -0.140 0.000 2.696 191 T HA 0.632 4.979 4.350 -0.006 0.000 0.291 191 T C 0.016 174.636 174.700 -0.135 0.000 1.095 191 T CA -0.546 61.506 62.100 -0.079 0.000 1.026 191 T CB 1.045 69.897 68.868 -0.028 0.000 1.390 191 T HN 0.705 nan 8.240 nan 0.000 0.513 192 T N 0.000 114.445 114.554 -0.182 0.000 3.816 192 T HA 0.000 4.347 4.350 -0.006 0.000 0.228 192 T CA 0.000 61.983 62.100 -0.195 0.000 1.349 192 T CB 0.000 68.679 68.868 -0.315 0.000 0.612 192 T HN 0.000 nan 8.240 nan 0.000 0.658