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 2ch8_1_B DATA FIRST_RESID 21 DATA SEQUENCE VTAFLGERVT LTSYWRRVSL GPEIEVSWFK LGPGEEQVLI GRMHHDVIFI DATA SEQUENCE EWPFRGFFDI HRSANTFFLV VTAANISHDG NYLCRMKLGE TEVTKQEHLS DATA SEQUENCE VVKPLTLSVH SERSQFPDFS VLTVTcTVNA FPHPHVQWLM XXXXXXXXXX DATA SEQUENCE XXXXVMKEKD GSLSVAVDLS LPKPWHLPVT cVGKNDKEEA HGVYVSGYLS 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.126 176.094 0.053 0.000 1.182 21 V CA 0.000 62.348 62.300 0.080 0.000 1.235 21 V CB 0.000 31.852 31.823 0.048 0.000 1.184 22 T N 3.755 118.322 114.554 0.021 0.000 2.779 22 T HA 0.908 5.258 4.350 -0.000 0.000 0.280 22 T C -0.109 174.547 174.700 -0.074 0.000 0.987 22 T CA 0.270 62.339 62.100 -0.052 0.000 0.966 22 T CB 1.270 70.091 68.868 -0.079 0.000 0.933 22 T HN 1.661 nan 8.240 nan 0.000 0.442 23 A N 3.001 125.744 122.820 -0.129 0.000 2.386 23 A HA 0.848 5.168 4.320 -0.000 0.000 0.311 23 A C -0.922 176.553 177.584 -0.183 0.000 1.068 23 A CA -0.745 51.253 52.037 -0.066 0.000 0.743 23 A CB 0.749 19.742 19.000 -0.012 0.000 1.258 23 A HN 0.686 nan 8.150 nan 0.000 0.429 24 F N 0.748 120.718 119.950 0.033 0.000 2.380 24 F HA 0.424 4.951 4.527 -0.000 0.000 0.325 24 F C 0.695 176.511 175.800 0.027 0.000 1.136 24 F CA -0.448 57.574 58.000 0.036 0.000 1.171 24 F CB 0.783 39.801 39.000 0.030 0.000 1.230 24 F HN 0.495 nan 8.300 nan 0.000 0.554 25 L N 2.467 123.801 121.223 0.186 0.000 2.578 25 L HA 0.248 4.588 4.340 -0.000 0.000 0.279 25 L C 1.071 177.998 176.870 0.094 0.000 1.227 25 L CA 1.367 56.265 54.840 0.097 0.000 0.900 25 L CB -0.170 41.936 42.059 0.079 0.000 1.144 25 L HN 0.858 nan 8.230 nan 0.000 0.496 26 G N 2.407 111.245 108.800 0.063 0.000 2.205 26 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.261 26 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.261 26 G C 0.306 175.231 174.900 0.042 0.000 0.980 26 G CA 0.374 45.502 45.100 0.048 0.000 0.632 26 G HN 0.638 nan 8.290 nan 0.000 0.533 27 E N 0.426 120.663 120.200 0.062 0.000 2.301 27 E HA 0.421 4.771 4.350 -0.000 0.000 0.275 27 E C 0.693 177.296 176.600 0.005 0.000 1.030 27 E CA -0.801 55.628 56.400 0.047 0.000 0.852 27 E CB 0.958 30.717 29.700 0.098 0.000 1.060 27 E HN 0.341 nan 8.360 nan 0.000 0.401 28 R N 1.929 122.420 120.500 -0.016 0.000 2.537 28 R HA 0.201 4.541 4.340 -0.000 0.000 0.280 28 R C -0.904 175.368 176.300 -0.046 0.000 1.058 28 R CA 0.034 56.102 56.100 -0.052 0.000 1.057 28 R CB 0.524 30.793 30.300 -0.053 0.000 0.973 28 R HN 0.283 nan 8.270 nan 0.000 0.438 29 V N 2.661 122.522 119.914 -0.088 0.000 3.130 29 V HA 0.459 4.579 4.120 -0.000 0.000 0.310 29 V C -0.972 175.062 176.094 -0.101 0.000 1.158 29 V CA -0.487 61.768 62.300 -0.076 0.000 1.029 29 V CB 3.046 34.829 31.823 -0.067 0.000 1.057 29 V HN 0.906 nan 8.190 nan 0.000 0.436 30 T N 4.433 118.950 114.554 -0.061 0.000 2.881 30 T HA 0.646 4.996 4.350 -0.000 0.000 0.290 30 T C -0.997 173.671 174.700 -0.053 0.000 1.000 30 T CA -0.289 61.788 62.100 -0.038 0.000 0.978 30 T CB 1.140 70.054 68.868 0.076 0.000 0.997 30 T HN 0.426 nan 8.240 nan 0.000 0.443 31 L N 2.869 124.003 121.223 -0.148 0.000 2.330 31 L HA 0.847 5.187 4.340 -0.000 0.000 0.271 31 L C 0.454 177.313 176.870 -0.017 0.000 1.013 31 L CA -0.981 53.798 54.840 -0.101 0.000 0.816 31 L CB 2.115 44.031 42.059 -0.237 0.000 1.287 31 L HN 0.759 nan 8.230 nan 0.000 0.435 32 T N -1.860 112.774 114.554 0.132 0.000 2.903 32 T HA 0.659 5.009 4.350 -0.000 0.000 0.299 32 T C -0.721 174.141 174.700 0.269 0.000 1.093 32 T CA -0.694 61.464 62.100 0.098 0.000 1.002 32 T CB 2.151 70.902 68.868 -0.196 0.000 1.127 32 T HN 0.512 nan 8.240 nan 0.000 0.488 33 S N 0.270 116.115 115.700 0.242 0.000 2.661 33 S HA 0.873 5.343 4.470 -0.000 0.000 0.285 33 S C -1.950 172.746 174.600 0.160 0.000 1.138 33 S CA -0.861 57.444 58.200 0.176 0.000 0.855 33 S CB 1.188 64.422 63.200 0.057 0.000 1.136 33 S HN 1.062 nan 8.310 nan 0.000 0.484 34 Y N -0.885 119.408 120.300 -0.012 0.000 2.597 34 Y HA 0.662 5.212 4.550 -0.000 0.000 0.340 34 Y C -1.417 174.549 175.900 0.111 0.000 1.097 34 Y CA -1.294 56.725 58.100 -0.135 0.000 1.037 34 Y CB 0.693 39.033 38.460 -0.200 0.000 1.305 34 Y HN 0.720 nan 8.280 nan 0.000 0.463 35 W N 6.152 127.460 121.300 0.012 0.000 2.335 35 W HA 0.438 5.098 4.660 -0.000 0.000 0.306 35 W C 0.277 176.878 176.519 0.136 0.000 1.216 35 W CA -0.179 57.212 57.345 0.077 0.000 1.237 35 W CB 1.481 31.067 29.460 0.210 0.000 1.243 35 W HN 0.960 nan 8.180 nan 0.000 0.493 36 R N 4.197 124.582 120.500 -0.192 0.000 2.208 36 R HA -0.025 4.315 4.340 -0.000 0.000 0.131 36 R C -0.907 175.101 176.300 -0.486 0.000 0.610 36 R CA -0.001 55.689 56.100 -0.684 0.000 1.080 36 R CB -0.091 29.160 30.300 -1.749 0.000 1.294 36 R HN 0.471 nan 8.270 nan 0.000 0.476 37 R N 1.076 121.437 120.500 -0.230 0.000 2.664 37 R HA 0.410 4.750 4.340 -0.000 0.000 0.281 37 R C -0.974 175.343 176.300 0.028 0.000 1.383 37 R CA -0.156 55.945 56.100 0.002 0.000 1.563 37 R CB 1.565 31.928 30.300 0.105 0.000 1.131 37 R HN -0.086 nan 8.270 nan 0.000 0.599 38 V N 0.260 120.232 119.914 0.097 0.000 2.444 38 V HA 0.249 4.369 4.120 -0.000 0.000 0.294 38 V C 0.605 176.927 176.094 0.380 0.000 1.022 38 V CA -0.898 61.562 62.300 0.267 0.000 0.850 38 V CB 2.062 34.089 31.823 0.339 0.000 0.992 38 V HN 0.484 nan 8.190 nan 0.000 0.426 39 S N 4.361 120.190 115.700 0.215 0.000 3.597 39 S HA 0.081 4.551 4.470 -0.000 0.000 0.208 39 S C 1.228 175.916 174.600 0.148 0.000 1.091 39 S CA 0.252 58.551 58.200 0.165 0.000 1.103 39 S CB -0.711 62.550 63.200 0.102 0.000 1.369 39 S HN 0.614 nan 8.310 nan 0.000 0.447 40 L N 0.318 121.649 121.223 0.179 0.000 2.558 40 L HA 0.131 4.471 4.340 -0.000 0.000 0.225 40 L C 2.173 179.078 176.870 0.057 0.000 1.128 40 L CA 0.251 55.142 54.840 0.083 0.000 0.868 40 L CB -0.877 41.182 42.059 -0.000 0.000 1.006 40 L HN 0.613 nan 8.230 nan 0.000 0.454 41 G N 2.097 110.969 108.800 0.119 0.000 2.713 41 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.368 41 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.368 41 G C -0.932 174.079 174.900 0.185 0.000 1.095 41 G CA 1.052 46.257 45.100 0.174 0.000 0.935 41 G HN 0.311 nan 8.290 nan 0.000 0.696 42 P HA 0.103 nan 4.420 nan 0.000 0.233 42 P C 1.219 178.481 177.300 -0.063 0.000 1.167 42 P CA 1.279 64.424 63.100 0.074 0.000 0.770 42 P CB 0.058 31.818 31.700 0.099 0.000 0.837 43 E N -0.152 120.019 120.200 -0.047 0.000 2.274 43 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 43 E C 1.021 177.558 176.600 -0.105 0.000 0.996 43 E CA 0.420 56.770 56.400 -0.083 0.000 0.840 43 E CB -0.303 29.369 29.700 -0.046 0.000 0.772 43 E HN 0.287 nan 8.360 nan 0.000 0.491 44 I N 2.334 122.758 120.570 -0.243 0.000 2.496 44 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 44 I C 0.444 176.263 176.117 -0.497 0.000 1.080 44 I CA -0.408 60.597 61.300 -0.491 0.000 1.404 44 I CB 0.072 37.704 38.000 -0.614 0.000 1.403 44 I HN -0.147 nan 8.210 nan 0.000 0.539 45 E N 4.952 124.727 120.200 -0.708 0.000 2.223 45 E HA 0.394 4.744 4.350 -0.000 0.000 0.282 45 E C -0.846 175.440 176.600 -0.524 0.000 1.046 45 E CA -0.277 55.678 56.400 -0.743 0.000 0.857 45 E CB 1.283 30.540 29.700 -0.738 0.000 1.055 45 E HN 0.302 nan 8.360 nan 0.000 0.409 46 V N 2.745 122.378 119.914 -0.468 0.000 2.604 46 V HA 0.439 4.559 4.120 -0.000 0.000 0.305 46 V C -0.383 175.529 176.094 -0.305 0.000 1.043 46 V CA -0.691 61.322 62.300 -0.477 0.000 0.888 46 V CB 2.055 33.498 31.823 -0.634 0.000 0.995 46 V HN 0.613 nan 8.190 nan 0.000 0.429 47 S N 2.797 118.317 115.700 -0.301 0.000 2.547 47 S HA 0.630 5.100 4.470 -0.000 0.000 0.281 47 S C -1.540 172.858 174.600 -0.335 0.000 1.118 47 S CA -0.654 57.376 58.200 -0.283 0.000 0.947 47 S CB 1.420 64.475 63.200 -0.243 0.000 1.053 47 S HN 0.660 nan 8.310 nan 0.000 0.482 48 W N 2.227 123.278 121.300 -0.415 0.000 2.587 48 W HA 0.695 5.355 4.660 -0.000 0.000 0.324 48 W C -1.162 175.029 176.519 -0.546 0.000 1.040 48 W CA -0.505 56.668 57.345 -0.285 0.000 1.222 48 W CB 1.079 30.406 29.460 -0.220 0.000 1.381 48 W HN 0.509 nan 8.180 nan 0.000 0.483 49 F N 2.234 122.254 119.950 0.116 0.000 2.546 49 F HA 0.421 4.948 4.527 -0.000 0.000 0.320 49 F C 0.184 175.948 175.800 -0.061 0.000 1.076 49 F CA -1.428 56.552 58.000 -0.034 0.000 0.928 49 F CB 1.688 40.663 39.000 -0.041 0.000 1.189 49 F HN 0.025 nan 8.300 nan 0.000 0.465 50 K N 3.193 123.551 120.400 -0.070 0.000 2.227 50 K HA 0.527 4.847 4.320 -0.000 0.000 0.280 50 K C -1.148 175.352 176.600 -0.167 0.000 1.041 50 K CA -0.418 55.671 56.287 -0.329 0.000 0.905 50 K CB 0.681 32.968 32.500 -0.354 0.000 1.068 50 K HN 0.648 nan 8.250 nan 0.000 0.470 51 L N 3.924 125.002 121.223 -0.243 0.000 2.290 51 L HA 0.337 4.677 4.340 -0.000 0.000 0.284 51 L C 0.884 177.696 176.870 -0.096 0.000 1.078 51 L CA -0.536 54.235 54.840 -0.115 0.000 0.815 51 L CB 1.225 43.238 42.059 -0.075 0.000 1.162 51 L HN 0.837 nan 8.230 nan 0.000 0.435 52 G N 3.519 112.296 108.800 -0.039 0.000 2.857 52 G HA2 0.621 4.581 3.960 -0.000 0.000 0.217 52 G HA3 0.621 4.581 3.960 -0.000 0.000 0.217 52 G C -2.753 172.145 174.900 -0.004 0.000 1.357 52 G CA -1.093 43.999 45.100 -0.014 0.000 1.033 52 G HN 0.353 nan 8.290 nan 0.000 0.571 53 P HA 0.260 nan 4.420 nan 0.000 0.274 53 P C 0.262 177.563 177.300 0.002 0.000 1.231 53 P CA -0.077 63.028 63.100 0.008 0.000 0.790 53 P CB 0.756 32.464 31.700 0.013 0.000 0.951 54 G N 2.561 111.361 108.800 -0.001 0.000 2.428 54 G HA2 0.045 4.005 3.960 -0.000 0.000 0.290 54 G HA3 0.045 4.005 3.960 -0.000 0.000 0.290 54 G C 0.199 175.091 174.900 -0.014 0.000 0.996 54 G CA -0.109 44.989 45.100 -0.004 0.000 1.406 54 G HN 0.540 nan 8.290 nan 0.000 0.445 55 E N 0.064 120.255 120.200 -0.016 0.000 3.286 55 E HA -0.217 4.133 4.350 -0.000 0.000 0.292 55 E C 0.534 177.107 176.600 -0.045 0.000 0.928 55 E CA 1.204 57.586 56.400 -0.031 0.000 0.982 55 E CB -1.616 28.063 29.700 -0.035 0.000 1.500 55 E HN 0.882 nan 8.360 nan 0.000 0.441 56 E N 0.907 121.089 120.200 -0.029 0.000 2.529 56 E HA -0.021 4.329 4.350 -0.000 0.000 0.259 56 E C -0.236 176.349 176.600 -0.024 0.000 0.966 56 E CA 0.548 56.933 56.400 -0.025 0.000 0.937 56 E CB 0.412 30.111 29.700 -0.002 0.000 0.923 56 E HN 0.151 nan 8.360 nan 0.000 0.468 57 Q N 2.754 122.527 119.800 -0.045 0.000 2.331 57 Q HA 0.318 4.658 4.340 -0.000 0.000 0.257 57 Q C -1.129 174.966 176.000 0.158 0.000 0.957 57 Q CA -0.595 55.188 55.803 -0.034 0.000 0.923 57 Q CB 1.890 30.418 28.738 -0.349 0.000 1.212 57 Q HN 0.299 nan 8.270 nan 0.000 0.443 58 V N 4.249 124.309 119.914 0.243 0.000 2.357 58 V HA 0.192 4.312 4.120 -0.000 0.000 0.284 58 V C -0.430 175.798 176.094 0.224 0.000 1.018 58 V CA -0.828 61.631 62.300 0.265 0.000 0.841 58 V CB 1.365 33.338 31.823 0.249 0.000 0.991 58 V HN 0.626 nan 8.190 nan 0.000 0.437 59 L N 6.134 127.467 121.223 0.183 0.000 2.500 59 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 59 L C 0.862 177.567 176.870 -0.276 0.000 1.149 59 L CA 0.945 55.640 54.840 -0.241 0.000 0.897 59 L CB 0.200 42.176 42.059 -0.137 0.000 1.178 59 L HN 0.593 nan 8.230 nan 0.000 0.473 60 I N 3.756 123.977 120.570 -0.583 0.000 2.385 60 I HA 0.263 4.433 4.170 -0.000 0.000 0.244 60 I C 1.253 177.199 176.117 -0.284 0.000 1.089 60 I CA 0.802 61.663 61.300 -0.731 0.000 1.410 60 I CB -0.353 37.056 38.000 -0.984 0.000 1.117 60 I HN 0.767 nan 8.210 nan 0.000 0.429 61 G N 0.123 108.780 108.800 -0.237 0.000 2.489 61 G HA2 0.567 4.526 3.960 -0.000 0.000 0.305 61 G HA3 0.567 4.526 3.960 -0.000 0.000 0.305 61 G C -1.397 173.454 174.900 -0.081 0.000 1.311 61 G CA -0.749 44.291 45.100 -0.100 0.000 0.813 61 G HN -0.061 nan 8.290 nan 0.000 0.480 62 R N -0.859 119.645 120.500 0.007 0.000 2.771 62 R HA 0.741 5.081 4.340 -0.000 0.000 0.274 62 R C -0.940 175.380 176.300 0.033 0.000 0.987 62 R CA -0.814 55.278 56.100 -0.014 0.000 0.908 62 R CB 2.547 32.841 30.300 -0.010 0.000 1.213 62 R HN 0.613 nan 8.270 nan 0.000 0.468 63 M N 1.767 121.361 119.600 -0.010 0.000 2.324 63 M HA 0.411 4.891 4.480 -0.000 0.000 0.288 63 M C -1.996 174.305 176.300 0.002 0.000 1.097 63 M CA -0.590 54.725 55.300 0.025 0.000 0.928 63 M CB 2.007 34.637 32.600 0.050 0.000 1.648 63 M HN 0.742 nan 8.290 nan 0.000 0.460 64 H N 2.070 121.085 119.070 -0.091 0.000 3.086 64 H HA 0.331 4.887 4.556 -0.000 0.000 0.353 64 H C -1.030 174.238 175.328 -0.099 0.000 1.134 64 H CA -0.176 55.750 56.048 -0.203 0.000 1.248 64 H CB 0.853 30.487 29.762 -0.213 0.000 1.878 64 H HN 0.934 nan 8.280 nan 0.000 0.527 65 H N 3.015 121.999 119.070 -0.144 0.000 2.636 65 H HA -0.195 4.361 4.556 -0.000 0.000 0.312 65 H C -0.118 175.194 175.328 -0.026 0.000 1.106 65 H CA 0.970 56.929 56.048 -0.148 0.000 1.139 65 H CB -0.909 28.698 29.762 -0.259 0.000 1.423 65 H HN 0.713 nan 8.280 nan 0.000 0.407 66 D N -2.582 117.878 120.400 0.101 0.000 3.041 66 D HA -0.156 4.484 4.640 -0.000 0.000 0.220 66 D C -0.375 175.983 176.300 0.096 0.000 1.157 66 D CA 1.158 55.223 54.000 0.108 0.000 0.876 66 D CB -1.179 39.682 40.800 0.101 0.000 1.107 66 D HN 0.327 nan 8.370 nan 0.000 0.422 67 V N 1.184 121.157 119.914 0.099 0.000 2.394 67 V HA 0.485 4.605 4.120 -0.000 0.000 0.282 67 V C 0.666 176.825 176.094 0.109 0.000 1.031 67 V CA -0.563 61.796 62.300 0.098 0.000 0.881 67 V CB 1.689 33.568 31.823 0.095 0.000 0.982 67 V HN -0.024 nan 8.190 nan 0.000 0.451 68 I N 5.146 125.781 120.570 0.107 0.000 2.474 68 I HA 0.528 4.698 4.170 -0.000 0.000 0.294 68 I C -0.768 175.429 176.117 0.134 0.000 1.005 68 I CA -0.228 61.135 61.300 0.104 0.000 1.113 68 I CB 1.808 39.854 38.000 0.077 0.000 1.289 68 I HN 0.564 nan 8.210 nan 0.000 0.436 69 F N 6.984 126.912 119.950 -0.037 0.000 2.579 69 F HA 0.581 5.108 4.527 -0.000 0.000 0.325 69 F C -1.072 174.670 175.800 -0.096 0.000 1.162 69 F CA -0.700 57.251 58.000 -0.082 0.000 0.946 69 F CB 1.007 39.967 39.000 -0.067 0.000 1.211 69 F HN 0.107 nan 8.300 nan 0.000 0.447 70 I N 5.474 125.628 120.570 -0.693 0.000 2.331 70 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 70 I C 0.262 175.939 176.117 -0.733 0.000 0.998 70 I CA -0.673 60.322 61.300 -0.508 0.000 1.267 70 I CB 1.030 38.821 38.000 -0.349 0.000 1.386 70 I HN 0.517 nan 8.210 nan 0.000 0.476 71 E N 5.024 125.097 120.200 -0.212 0.000 2.442 71 E HA -0.133 4.217 4.350 -0.000 0.000 0.262 71 E C 0.742 177.348 176.600 0.010 0.000 1.004 71 E CA 0.128 56.546 56.400 0.030 0.000 0.928 71 E CB 0.857 30.716 29.700 0.264 0.000 0.937 71 E HN 0.530 nan 8.360 nan 0.000 0.446 72 W N 2.603 123.949 121.300 0.077 0.000 2.342 72 W HA -0.114 4.546 4.660 -0.000 0.000 0.297 72 W C -0.717 175.831 176.519 0.050 0.000 1.213 72 W CA 1.117 58.494 57.345 0.053 0.000 1.251 72 W CB -1.531 27.966 29.460 0.061 0.000 1.136 72 W HN 0.568 nan 8.180 nan 0.000 0.526 73 P HA -0.135 nan 4.420 nan 0.000 0.225 73 P C 0.950 178.117 177.300 -0.223 0.000 1.148 73 P CA 1.418 64.459 63.100 -0.098 0.000 0.779 73 P CB -0.423 31.071 31.700 -0.343 0.000 0.780 74 F N -2.023 118.055 119.950 0.214 0.000 2.678 74 F HA 0.257 4.784 4.527 -0.000 0.000 0.305 74 F C 1.206 177.226 175.800 0.366 0.000 1.090 74 F CA -0.572 57.627 58.000 0.332 0.000 1.272 74 F CB -0.141 38.970 39.000 0.185 0.000 1.060 74 F HN -0.365 nan 8.300 nan 0.000 0.576 75 R N 0.706 121.386 120.500 0.299 0.000 2.538 75 R HA 0.349 4.689 4.340 -0.000 0.000 0.282 75 R C 1.270 177.602 176.300 0.054 0.000 1.009 75 R CA 0.902 57.041 56.100 0.066 0.000 1.063 75 R CB -0.230 30.020 30.300 -0.083 0.000 0.945 75 R HN 0.456 nan 8.270 nan 0.000 0.414 76 G N 2.647 111.394 108.800 -0.089 0.000 2.253 76 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.251 76 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.251 76 G C 0.600 175.226 174.900 -0.456 0.000 0.998 76 G CA 0.428 45.349 45.100 -0.298 0.000 0.621 76 G HN 0.572 nan 8.290 nan 0.000 0.524 77 F N -0.909 119.066 119.950 0.043 0.000 2.622 77 F HA 0.596 5.123 4.527 -0.000 0.000 0.288 77 F C 0.749 176.310 175.800 -0.398 0.000 1.120 77 F CA 0.048 58.009 58.000 -0.065 0.000 1.423 77 F CB 0.462 39.566 39.000 0.173 0.000 1.127 77 F HN 0.062 nan 8.300 nan 0.000 0.588 78 F N -0.346 119.654 119.950 0.084 0.000 2.581 78 F HA 0.392 4.919 4.527 -0.000 0.000 0.311 78 F C -0.702 175.044 175.800 -0.090 0.000 1.113 78 F CA -1.235 56.727 58.000 -0.063 0.000 0.935 78 F CB 1.647 40.589 39.000 -0.098 0.000 1.232 78 F HN -0.351 nan 8.300 nan 0.000 0.445 79 D N 1.858 122.288 120.400 0.049 0.000 2.450 79 D HA 0.739 5.379 4.640 -0.000 0.000 0.238 79 D C -1.185 175.120 176.300 0.009 0.000 1.020 79 D CA -0.271 53.739 54.000 0.018 0.000 1.010 79 D CB 1.953 42.754 40.800 0.002 0.000 1.342 79 D HN 0.373 nan 8.370 nan 0.000 0.530 80 I N 1.191 121.791 120.570 0.049 0.000 2.608 80 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 80 I C -0.777 175.479 176.117 0.232 0.000 1.049 80 I CA -0.788 60.565 61.300 0.088 0.000 1.063 80 I CB 2.044 40.113 38.000 0.113 0.000 1.248 80 I HN 0.548 nan 8.210 nan 0.000 0.424 81 H N 3.434 122.636 119.070 0.220 0.000 2.948 81 H HA 0.697 5.253 4.556 -0.000 0.000 0.315 81 H C -1.532 174.067 175.328 0.451 0.000 1.360 81 H CA -1.131 55.062 56.048 0.241 0.000 1.125 81 H CB 1.550 31.369 29.762 0.095 0.000 1.844 81 H HN 0.500 nan 8.280 nan 0.000 0.529 82 R N 0.938 121.744 120.500 0.509 0.000 2.628 82 R HA 0.626 4.966 4.340 -0.000 0.000 0.288 82 R C -1.468 175.102 176.300 0.450 0.000 0.980 82 R CA -0.822 55.572 56.100 0.489 0.000 0.891 82 R CB 2.000 32.556 30.300 0.427 0.000 1.188 82 R HN 0.817 nan 8.270 nan 0.000 0.450 83 S N 2.302 118.268 115.700 0.443 0.000 2.552 83 S HA 0.628 5.098 4.470 -0.000 0.000 0.314 83 S C 0.172 174.863 174.600 0.152 0.000 1.099 83 S CA -0.071 58.293 58.200 0.273 0.000 1.070 83 S CB 1.645 65.012 63.200 0.279 0.000 0.998 83 S HN 1.036 nan 8.310 nan 0.000 0.474 84 A N 3.549 126.435 122.820 0.110 0.000 5.236 84 A HA -0.313 4.007 4.320 -0.000 0.000 0.326 84 A C 1.273 178.861 177.584 0.007 0.000 1.825 84 A CA 1.559 53.633 52.037 0.061 0.000 0.710 84 A CB -1.762 17.262 19.000 0.040 0.000 1.383 84 A HN 1.135 nan 8.150 nan 0.000 0.386 85 N N 0.190 118.845 118.700 -0.074 0.000 2.235 85 N HA 0.188 4.928 4.740 -0.000 0.000 0.209 85 N C -0.166 174.972 175.510 -0.621 0.000 1.122 85 N CA 1.099 54.033 53.050 -0.193 0.000 0.845 85 N CB 0.093 38.603 38.487 0.038 0.000 1.004 85 N HN 0.607 nan 8.380 nan 0.000 0.499 86 T N 1.535 115.757 114.554 -0.552 0.000 2.794 86 T HA 0.466 4.816 4.350 -0.000 0.000 0.280 86 T C -0.889 173.376 174.700 -0.725 0.000 0.987 86 T CA -0.335 61.374 62.100 -0.650 0.000 0.993 86 T CB 0.542 69.171 68.868 -0.397 0.000 0.939 86 T HN -0.009 nan 8.240 nan 0.000 0.449 87 F N 2.647 122.501 119.950 -0.161 0.000 2.458 87 F HA 0.649 5.176 4.527 -0.000 0.000 0.336 87 F C -0.309 175.412 175.800 -0.132 0.000 1.114 87 F CA -1.700 56.291 58.000 -0.016 0.000 0.987 87 F CB 0.734 39.807 39.000 0.122 0.000 1.130 87 F HN 0.441 nan 8.300 nan 0.000 0.458 88 F N 3.018 123.053 119.950 0.141 0.000 2.480 88 F HA 0.603 5.130 4.527 -0.000 0.000 0.329 88 F C -0.522 175.085 175.800 -0.323 0.000 1.091 88 F CA -1.132 56.782 58.000 -0.143 0.000 0.972 88 F CB 1.770 40.425 39.000 -0.574 0.000 1.150 88 F HN 0.228 nan 8.300 nan 0.000 0.467 89 L N 4.583 125.480 121.223 -0.543 0.000 2.294 89 L HA 0.626 4.966 4.340 -0.000 0.000 0.283 89 L C -0.945 175.705 176.870 -0.366 0.000 1.015 89 L CA -0.687 53.656 54.840 -0.828 0.000 0.831 89 L CB 1.246 42.252 42.059 -1.755 0.000 1.217 89 L HN 0.475 nan 8.230 nan 0.000 0.420 90 V N 6.431 126.242 119.914 -0.172 0.000 2.407 90 V HA 0.501 4.621 4.120 -0.000 0.000 0.278 90 V C -0.758 175.202 176.094 -0.224 0.000 1.037 90 V CA -0.439 61.781 62.300 -0.133 0.000 0.900 90 V CB 1.835 33.636 31.823 -0.036 0.000 0.983 90 V HN 0.605 nan 8.190 nan 0.000 0.459 91 V N 7.649 127.353 119.914 -0.349 0.000 2.385 91 V HA 0.299 4.419 4.120 -0.000 0.000 0.269 91 V C 1.586 177.464 176.094 -0.359 0.000 1.043 91 V CA 0.704 62.625 62.300 -0.631 0.000 0.906 91 V CB 1.416 32.811 31.823 -0.715 0.000 0.995 91 V HN 1.209 nan 8.190 nan 0.000 0.467 92 T N 4.059 118.421 114.554 -0.320 0.000 2.833 92 T HA 0.114 4.464 4.350 -0.000 0.000 0.269 92 T C 0.651 175.281 174.700 -0.117 0.000 1.054 92 T CA 0.899 62.889 62.100 -0.182 0.000 1.135 92 T CB 0.030 68.795 68.868 -0.171 0.000 0.869 92 T HN 1.557 nan 8.240 nan 0.000 0.466 93 A N 0.464 123.233 122.820 -0.085 0.000 2.741 93 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 93 A C -0.005 177.627 177.584 0.079 0.000 1.153 93 A CA -0.453 51.584 52.037 0.000 0.000 0.816 93 A CB 0.267 19.278 19.000 0.018 0.000 1.396 93 A HN 0.803 nan 8.150 nan 0.000 0.407 94 A N 2.757 125.616 122.820 0.064 0.000 2.567 94 A HA 0.449 4.769 4.320 -0.000 0.000 0.240 94 A C 0.468 178.127 177.584 0.124 0.000 1.053 94 A CA 0.785 52.925 52.037 0.172 0.000 0.755 94 A CB -0.382 18.664 19.000 0.075 0.000 0.978 94 A HN 1.544 nan 8.150 nan 0.000 0.507 95 N N 0.860 119.591 118.700 0.051 0.000 2.469 95 N HA 0.462 5.202 4.740 -0.000 0.000 0.286 95 N C 0.112 175.436 175.510 -0.310 0.000 1.275 95 N CA -0.881 52.047 53.050 -0.204 0.000 0.790 95 N CB 0.687 39.008 38.487 -0.277 0.000 1.446 95 N HN 0.284 nan 8.380 nan 0.000 0.501 96 I N -0.072 120.292 120.570 -0.343 0.000 2.614 96 I HA -0.196 3.974 4.170 -0.000 0.000 0.258 96 I C 1.902 177.798 176.117 -0.368 0.000 1.189 96 I CA 1.150 62.163 61.300 -0.479 0.000 1.462 96 I CB -0.250 37.305 38.000 -0.742 0.000 1.092 96 I HN 0.760 nan 8.210 nan 0.000 0.442 97 S N -0.591 114.911 115.700 -0.330 0.000 2.481 97 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 97 S C 1.600 176.199 174.600 -0.002 0.000 0.996 97 S CA 0.839 58.926 58.200 -0.188 0.000 0.942 97 S CB -0.766 62.316 63.200 -0.197 0.000 0.768 97 S HN 0.573 nan 8.310 nan 0.000 0.520 98 H N 0.448 119.564 119.070 0.076 0.000 2.555 98 H HA 0.241 4.797 4.556 -0.000 0.000 0.269 98 H C 0.250 175.715 175.328 0.228 0.000 0.988 98 H CA 0.143 56.341 56.048 0.250 0.000 1.178 98 H CB -0.049 29.836 29.762 0.205 0.000 1.373 98 H HN 0.494 nan 8.280 nan 0.000 0.588 99 D N 0.388 120.893 120.400 0.174 0.000 2.424 99 D HA 0.331 4.971 4.640 -0.000 0.000 0.244 99 D C 0.779 177.142 176.300 0.104 0.000 1.134 99 D CA 1.270 55.344 54.000 0.124 0.000 0.881 99 D CB 0.558 41.442 40.800 0.140 0.000 1.191 99 D HN 0.484 nan 8.370 nan 0.000 0.445 100 G N 2.387 111.191 108.800 0.005 0.000 2.316 100 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.349 100 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.349 100 G C -1.216 173.676 174.900 -0.013 0.000 1.274 100 G CA -0.916 44.198 45.100 0.022 0.000 1.018 100 G HN 0.583 nan 8.290 nan 0.000 0.486 101 N N -0.532 118.159 118.700 -0.015 0.000 2.430 101 N HA 0.768 5.508 4.740 -0.000 0.000 0.298 101 N C -1.227 174.171 175.510 -0.187 0.000 1.130 101 N CA -0.082 53.027 53.050 0.100 0.000 0.894 101 N CB 1.465 40.041 38.487 0.147 0.000 1.209 101 N HN 0.495 nan 8.380 nan 0.000 0.503 102 Y N -0.177 120.210 120.300 0.144 0.000 2.581 102 Y HA 0.564 5.114 4.550 -0.000 0.000 0.345 102 Y C -0.654 175.382 175.900 0.227 0.000 1.036 102 Y CA -1.071 57.142 58.100 0.188 0.000 1.042 102 Y CB 1.925 40.525 38.460 0.233 0.000 1.289 102 Y HN 0.235 nan 8.280 nan 0.000 0.471 103 L N 2.058 123.523 121.223 0.402 0.000 2.406 103 L HA 0.578 4.918 4.340 -0.000 0.000 0.272 103 L C -1.426 175.487 176.870 0.070 0.000 0.980 103 L CA -0.728 54.227 54.840 0.193 0.000 0.831 103 L CB 1.466 43.592 42.059 0.112 0.000 1.253 103 L HN 0.830 nan 8.230 nan 0.000 0.406 104 C N 6.191 125.306 119.300 -0.309 0.000 2.223 104 C HA 0.601 5.061 4.460 -0.000 0.000 0.324 104 C C 0.230 174.981 174.990 -0.398 0.000 1.196 104 C CA -0.667 57.851 59.018 -0.832 0.000 1.628 104 C CB -0.285 26.513 27.740 -1.569 0.000 2.229 104 C HN 0.939 nan 8.230 nan 0.000 0.486 105 R N 5.863 126.223 120.500 -0.233 0.000 2.265 105 R HA 0.659 4.999 4.340 -0.000 0.000 0.319 105 R C -0.864 175.317 176.300 -0.198 0.000 1.006 105 R CA -0.240 55.784 56.100 -0.126 0.000 0.880 105 R CB 0.647 30.960 30.300 0.022 0.000 1.077 105 R HN 0.825 nan 8.270 nan 0.000 0.454 106 M N 4.640 124.170 119.600 -0.116 0.000 2.253 106 M HA 0.395 4.875 4.480 -0.000 0.000 0.314 106 M C -1.071 175.223 176.300 -0.010 0.000 1.019 106 M CA -0.468 54.769 55.300 -0.106 0.000 0.932 106 M CB 2.398 35.083 32.600 0.142 0.000 1.606 106 M HN 0.408 nan 8.290 nan 0.000 0.430 107 K N 4.029 124.292 120.400 -0.228 0.000 2.443 107 K HA 0.660 4.980 4.320 -0.000 0.000 0.252 107 K C -1.557 174.831 176.600 -0.353 0.000 0.933 107 K CA -0.731 55.444 56.287 -0.188 0.000 0.792 107 K CB 2.802 35.203 32.500 -0.166 0.000 1.185 107 K HN 0.646 nan 8.250 nan 0.000 0.425 108 L N 3.072 124.143 121.223 -0.253 0.000 2.377 108 L HA 0.335 4.675 4.340 -0.000 0.000 0.270 108 L C 0.532 177.364 176.870 -0.062 0.000 0.991 108 L CA 0.402 55.098 54.840 -0.240 0.000 0.851 108 L CB 0.959 42.829 42.059 -0.316 0.000 1.218 108 L HN 1.045 nan 8.230 nan 0.000 0.420 109 G N 3.955 112.721 108.800 -0.058 0.000 2.629 109 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.313 109 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.313 109 G C 0.638 175.532 174.900 -0.010 0.000 1.217 109 G CA 0.782 45.873 45.100 -0.015 0.000 0.994 109 G HN 0.689 nan 8.290 nan 0.000 0.549 110 E N 1.037 121.244 120.200 0.012 0.000 2.371 110 E HA 0.151 4.501 4.350 -0.000 0.000 0.194 110 E C 1.438 178.054 176.600 0.027 0.000 1.012 110 E CA 0.822 57.230 56.400 0.013 0.000 0.860 110 E CB 0.012 29.722 29.700 0.016 0.000 0.811 110 E HN 0.648 nan 8.360 nan 0.000 0.502 111 T N -0.890 113.701 114.554 0.061 0.000 2.799 111 T HA 0.314 4.664 4.350 -0.000 0.000 0.286 111 T C -0.417 174.367 174.700 0.139 0.000 0.973 111 T CA -0.698 61.463 62.100 0.101 0.000 1.035 111 T CB 1.761 70.719 68.868 0.149 0.000 0.932 111 T HN -0.073 nan 8.240 nan 0.000 0.469 112 E N 2.936 123.193 120.200 0.094 0.000 2.246 112 E HA 0.549 4.899 4.350 -0.000 0.000 0.266 112 E C -1.638 174.991 176.600 0.048 0.000 0.880 112 E CA -0.915 55.531 56.400 0.077 0.000 0.762 112 E CB 1.889 31.596 29.700 0.011 0.000 1.180 112 E HN 0.597 nan 8.360 nan 0.000 0.416 113 V N 3.609 123.571 119.914 0.080 0.000 2.487 113 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 113 V C -0.333 175.740 176.094 -0.034 0.000 1.028 113 V CA -0.588 61.699 62.300 -0.022 0.000 0.860 113 V CB 1.930 33.664 31.823 -0.148 0.000 0.991 113 V HN 0.718 nan 8.190 nan 0.000 0.427 114 T N 5.224 119.732 114.554 -0.077 0.000 2.807 114 T HA 0.462 4.812 4.350 -0.000 0.000 0.279 114 T C -0.474 174.163 174.700 -0.105 0.000 0.993 114 T CA -0.627 61.416 62.100 -0.095 0.000 0.970 114 T CB 1.469 70.284 68.868 -0.088 0.000 0.950 114 T HN 0.522 nan 8.240 nan 0.000 0.441 115 K N 2.438 122.764 120.400 -0.123 0.000 2.324 115 K HA 0.363 4.683 4.320 -0.000 0.000 0.253 115 K C -0.852 175.729 176.600 -0.032 0.000 0.932 115 K CA -0.615 55.620 56.287 -0.088 0.000 0.799 115 K CB 2.251 34.688 32.500 -0.104 0.000 1.154 115 K HN 0.624 nan 8.250 nan 0.000 0.425 116 Q N 2.350 122.165 119.800 0.025 0.000 2.230 116 Q HA 0.203 4.543 4.340 -0.000 0.000 0.253 116 Q C -1.244 174.854 176.000 0.164 0.000 0.919 116 Q CA -0.455 55.408 55.803 0.099 0.000 0.908 116 Q CB 1.351 30.137 28.738 0.080 0.000 1.245 116 Q HN 0.378 nan 8.270 nan 0.000 0.437 117 E N 1.421 121.782 120.200 0.268 0.000 2.272 117 E HA 0.281 4.631 4.350 -0.000 0.000 0.269 117 E C -1.839 174.982 176.600 0.369 0.000 0.877 117 E CA -0.597 55.987 56.400 0.308 0.000 0.755 117 E CB 1.488 31.420 29.700 0.387 0.000 1.192 117 E HN 0.528 nan 8.360 nan 0.000 0.422 118 H N 1.906 121.103 119.070 0.212 0.000 2.457 118 H HA 0.608 5.164 4.556 -0.000 0.000 0.335 118 H C -1.398 174.044 175.328 0.191 0.000 1.115 118 H CA -0.812 55.368 56.048 0.220 0.000 1.219 118 H CB 0.830 30.677 29.762 0.143 0.000 1.471 118 H HN 0.291 nan 8.280 nan 0.000 0.491 119 L N 4.098 125.142 121.223 -0.298 0.000 2.294 119 L HA 0.415 4.755 4.340 -0.000 0.000 0.283 119 L C -0.799 175.850 176.870 -0.369 0.000 1.015 119 L CA -0.038 54.675 54.840 -0.211 0.000 0.831 119 L CB 1.293 43.332 42.059 -0.033 0.000 1.217 119 L HN 0.607 nan 8.230 nan 0.000 0.420 120 S N 3.899 119.537 115.700 -0.104 0.000 2.439 120 S HA 0.502 4.972 4.470 -0.000 0.000 0.282 120 S C -0.264 174.329 174.600 -0.011 0.000 1.170 120 S CA -0.508 57.716 58.200 0.041 0.000 1.054 120 S CB 0.905 64.176 63.200 0.117 0.000 0.956 120 S HN 0.394 nan 8.310 nan 0.000 0.490 121 V N 4.781 124.722 119.914 0.044 0.000 2.439 121 V HA 0.446 4.566 4.120 -0.000 0.000 0.282 121 V C -0.107 176.028 176.094 0.068 0.000 1.039 121 V CA -0.568 61.738 62.300 0.010 0.000 0.913 121 V CB 1.576 33.401 31.823 0.003 0.000 0.983 121 V HN 0.624 nan 8.190 nan 0.000 0.460 122 V N 4.616 124.481 119.914 -0.082 0.000 2.487 122 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 122 V C -0.082 176.081 176.094 0.114 0.000 1.028 122 V CA -0.986 61.291 62.300 -0.039 0.000 0.860 122 V CB 1.752 33.331 31.823 -0.408 0.000 0.991 122 V HN 0.845 nan 8.190 nan 0.000 0.427 123 K N 6.054 126.581 120.400 0.211 0.000 2.253 123 K HA 0.455 4.775 4.320 -0.000 0.000 0.277 123 K C -2.618 174.115 176.600 0.222 0.000 1.053 123 K CA -1.904 54.505 56.287 0.204 0.000 0.892 123 K CB 1.446 34.047 32.500 0.168 0.000 1.102 123 K HN 0.355 nan 8.250 nan 0.000 0.469 124 P HA -0.094 nan 4.420 nan 0.000 0.266 124 P C -0.752 176.622 177.300 0.124 0.000 1.195 124 P CA -0.363 62.855 63.100 0.196 0.000 0.768 124 P CB 0.248 32.026 31.700 0.131 0.000 0.838 125 L N 1.027 122.312 121.223 0.103 0.000 2.456 125 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 125 L C -0.131 176.773 176.870 0.057 0.000 1.189 125 L CA 0.859 55.745 54.840 0.078 0.000 0.846 125 L CB -0.549 41.552 42.059 0.070 0.000 1.111 125 L HN 0.184 nan 8.230 nan 0.000 0.475 126 T N 5.509 120.093 114.554 0.050 0.000 2.770 126 T HA 0.545 4.895 4.350 -0.000 0.000 0.283 126 T C -0.423 174.295 174.700 0.030 0.000 0.988 126 T CA -0.246 61.877 62.100 0.038 0.000 0.957 126 T CB 0.998 69.888 68.868 0.036 0.000 0.930 126 T HN 0.742 nan 8.240 nan 0.000 0.443 127 L N 3.097 124.335 121.223 0.026 0.000 2.296 127 L HA 0.675 5.015 4.340 -0.000 0.000 0.286 127 L C -0.389 176.497 176.870 0.026 0.000 1.023 127 L CA -0.133 54.717 54.840 0.016 0.000 0.812 127 L CB 1.078 43.143 42.059 0.010 0.000 1.223 127 L HN 0.552 nan 8.230 nan 0.000 0.421 128 S N 3.759 119.476 115.700 0.029 0.000 2.532 128 S HA 0.745 5.215 4.470 -0.000 0.000 0.301 128 S C -0.859 173.790 174.600 0.081 0.000 1.083 128 S CA -0.625 57.609 58.200 0.056 0.000 1.025 128 S CB 1.988 65.222 63.200 0.056 0.000 1.056 128 S HN 0.577 nan 8.310 nan 0.000 0.494 129 V N 0.979 120.973 119.914 0.133 0.000 2.709 129 V HA 0.884 5.004 4.120 -0.000 0.000 0.308 129 V C -1.049 175.212 176.094 0.279 0.000 1.062 129 V CA -0.623 61.800 62.300 0.205 0.000 0.901 129 V CB 1.405 33.368 31.823 0.235 0.000 1.003 129 V HN 1.079 nan 8.190 nan 0.000 0.425 130 H N 2.491 121.644 119.070 0.139 0.000 3.046 130 H HA 0.835 5.391 4.556 -0.000 0.000 0.361 130 H C -0.783 174.526 175.328 -0.032 0.000 1.235 130 H CA 0.418 56.525 56.048 0.098 0.000 1.146 130 H CB 2.311 32.114 29.762 0.069 0.000 1.859 130 H HN 1.255 nan 8.280 nan 0.000 0.548 131 S N 2.716 117.919 115.700 -0.828 0.000 2.599 131 S HA 0.586 5.056 4.470 -0.000 0.000 0.294 131 S C -0.967 173.191 174.600 -0.736 0.000 1.094 131 S CA -0.923 56.798 58.200 -0.798 0.000 0.931 131 S CB 2.311 64.861 63.200 -1.083 0.000 1.093 131 S HN 0.786 nan 8.310 nan 0.000 0.488 132 E N 0.680 120.618 120.200 -0.437 0.000 2.291 132 E HA 0.348 4.698 4.350 -0.000 0.000 0.276 132 E C -0.674 175.834 176.600 -0.154 0.000 0.896 132 E CA -0.769 55.502 56.400 -0.216 0.000 0.774 132 E CB 1.490 31.137 29.700 -0.088 0.000 1.227 132 E HN 0.830 nan 8.360 nan 0.000 0.413 133 R N 2.039 122.512 120.500 -0.045 0.000 2.531 133 R HA 0.395 4.735 4.340 -0.000 0.000 0.273 133 R C -0.029 176.320 176.300 0.083 0.000 1.070 133 R CA -0.451 55.679 56.100 0.049 0.000 1.112 133 R CB 0.839 31.267 30.300 0.212 0.000 1.049 133 R HN 0.460 nan 8.270 nan 0.000 0.508 134 S N 0.834 116.575 115.700 0.067 0.000 2.580 134 S HA -0.011 4.459 4.470 -0.000 0.000 0.266 134 S C 0.418 174.964 174.600 -0.090 0.000 1.354 134 S CA -0.374 57.824 58.200 -0.003 0.000 1.008 134 S CB 1.246 64.429 63.200 -0.028 0.000 0.898 134 S HN 0.845 nan 8.310 nan 0.000 0.555 135 Q N -0.526 119.163 119.800 -0.185 0.000 2.179 135 Q HA 0.399 4.739 4.340 -0.000 0.000 0.244 135 Q C -1.164 174.632 176.000 -0.341 0.000 0.808 135 Q CA 0.029 55.615 55.803 -0.361 0.000 0.955 135 Q CB 0.878 29.598 28.738 -0.029 0.000 1.141 135 Q HN 0.734 nan 8.270 nan 0.000 0.485 136 F N 0.635 120.388 119.950 -0.329 0.000 2.650 136 F HA 0.314 4.841 4.527 -0.000 0.000 0.310 136 F C -2.078 173.627 175.800 -0.159 0.000 1.112 136 F CA -1.675 56.181 58.000 -0.239 0.000 0.986 136 F CB 1.589 40.501 39.000 -0.147 0.000 1.285 136 F HN -0.188 nan 8.300 nan 0.000 0.440 137 P HA 0.036 nan 4.420 nan 0.000 0.225 137 P C -0.943 175.896 177.300 -0.769 0.000 1.148 137 P CA 1.183 63.497 63.100 -1.311 0.000 0.779 137 P CB -0.015 31.221 31.700 -0.774 0.000 0.780 138 D N -2.445 117.648 120.400 -0.511 0.000 2.838 138 D HA 0.178 4.818 4.640 -0.000 0.000 0.334 138 D C -0.496 175.540 176.300 -0.441 0.000 1.315 138 D CA -0.786 52.968 54.000 -0.411 0.000 0.917 138 D CB -0.444 40.262 40.800 -0.157 0.000 1.435 138 D HN -0.203 nan 8.370 nan 0.000 0.517 139 F N -0.092 119.864 119.950 0.010 0.000 2.641 139 F HA 0.223 4.750 4.527 -0.000 0.000 0.302 139 F C 2.096 177.968 175.800 0.121 0.000 1.098 139 F CA 0.038 58.077 58.000 0.065 0.000 1.318 139 F CB 0.492 39.533 39.000 0.067 0.000 1.035 139 F HN 0.384 nan 8.300 nan 0.000 0.551 140 S N -0.998 114.822 115.700 0.199 0.000 2.496 140 S HA 0.075 4.545 4.470 -0.000 0.000 0.224 140 S C 0.515 175.343 174.600 0.381 0.000 0.996 140 S CA 0.029 58.340 58.200 0.185 0.000 0.927 140 S CB -0.419 62.808 63.200 0.045 0.000 0.774 140 S HN -0.046 nan 8.310 nan 0.000 0.524 141 V N 2.947 123.044 119.914 0.305 0.000 2.383 141 V HA 0.384 4.504 4.120 -0.000 0.000 0.275 141 V C 0.014 176.188 176.094 0.134 0.000 1.036 141 V CA -0.681 61.776 62.300 0.261 0.000 0.889 141 V CB 1.295 33.163 31.823 0.076 0.000 0.985 141 V HN 0.483 nan 8.190 nan 0.000 0.459 142 L N 4.584 125.722 121.223 -0.142 0.000 2.281 142 L HA 0.363 4.703 4.340 -0.000 0.000 0.285 142 L C 0.490 177.093 176.870 -0.445 0.000 1.074 142 L CA 0.220 54.703 54.840 -0.595 0.000 0.817 142 L CB 1.568 42.744 42.059 -1.472 0.000 1.168 142 L HN 0.754 nan 8.230 nan 0.000 0.434 143 T N 4.621 118.964 114.554 -0.352 0.000 2.743 143 T HA 0.374 4.724 4.350 -0.000 0.000 0.292 143 T C -0.418 174.043 174.700 -0.398 0.000 0.972 143 T CA -0.617 61.288 62.100 -0.326 0.000 0.967 143 T CB 0.654 69.409 68.868 -0.188 0.000 0.926 143 T HN 0.384 nan 8.240 nan 0.000 0.459 144 V N 4.150 123.780 119.914 -0.473 0.000 2.383 144 V HA 0.768 4.888 4.120 -0.000 0.000 0.275 144 V C 0.245 176.293 176.094 -0.078 0.000 1.036 144 V CA -0.535 61.511 62.300 -0.422 0.000 0.889 144 V CB 0.759 32.216 31.823 -0.610 0.000 0.985 144 V HN 0.918 nan 8.190 nan 0.000 0.459 145 T N 5.228 119.832 114.554 0.082 0.000 2.824 145 T HA 0.533 4.883 4.350 -0.000 0.000 0.280 145 T C -0.511 174.382 174.700 0.321 0.000 0.995 145 T CA -0.434 61.820 62.100 0.258 0.000 1.009 145 T CB 1.002 69.966 68.868 0.160 0.000 0.955 145 T HN 1.193 nan 8.240 nan 0.000 0.452 146 c N 4.752 123.527 118.600 0.293 0.000 2.369 146 c HA 0.798 5.368 4.570 -0.000 0.000 0.322 146 c C -0.152 173.928 174.090 -0.016 0.000 1.258 146 c CA -0.184 56.164 56.329 0.032 0.000 1.487 146 c CB 0.044 42.313 42.510 -0.402 0.000 2.165 146 c HN 1.036 nan 8.230 nan 0.000 0.483 147 T N 5.104 119.656 114.554 -0.004 0.000 2.824 147 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 147 T C -0.769 173.924 174.700 -0.013 0.000 0.993 147 T CA -0.399 61.701 62.100 0.000 0.000 0.967 147 T CB 1.507 70.392 68.868 0.028 0.000 0.960 147 T HN 0.548 nan 8.240 nan 0.000 0.441 148 V N 4.211 124.116 119.914 -0.016 0.000 2.444 148 V HA 0.474 4.594 4.120 -0.000 0.000 0.294 148 V C -0.101 176.007 176.094 0.022 0.000 1.022 148 V CA -1.020 61.281 62.300 0.002 0.000 0.850 148 V CB 1.684 33.504 31.823 -0.004 0.000 0.992 148 V HN 0.855 nan 8.190 nan 0.000 0.426 149 N N 3.421 122.143 118.700 0.037 0.000 2.399 149 N HA 0.828 5.568 4.740 -0.000 0.000 0.295 149 N C -0.696 174.858 175.510 0.073 0.000 1.048 149 N CA 0.175 53.258 53.050 0.054 0.000 0.886 149 N CB 2.226 40.743 38.487 0.050 0.000 1.185 149 N HN 0.901 nan 8.380 nan 0.000 0.487 150 A N 2.286 125.165 122.820 0.099 0.000 2.515 150 A HA 0.610 4.930 4.320 -0.000 0.000 0.292 150 A C -2.214 175.485 177.584 0.193 0.000 1.065 150 A CA -0.656 51.455 52.037 0.125 0.000 0.641 150 A CB 0.810 19.865 19.000 0.091 0.000 1.306 150 A HN 0.574 nan 8.150 nan 0.000 0.441 151 F N 0.699 120.658 119.950 0.016 0.000 2.581 151 F HA 0.694 5.221 4.527 -0.000 0.000 0.311 151 F C -2.075 173.684 175.800 -0.068 0.000 1.113 151 F CA -1.803 56.183 58.000 -0.024 0.000 0.935 151 F CB 3.026 42.012 39.000 -0.024 0.000 1.232 151 F HN 0.325 nan 8.300 nan 0.000 0.445 152 P HA 0.018 nan 4.420 nan 0.000 0.226 152 P C -0.448 176.389 177.300 -0.772 0.000 1.161 152 P CA 1.212 63.405 63.100 -1.512 0.000 0.804 152 P CB 0.358 31.150 31.700 -1.514 0.000 0.829 153 H N 0.456 119.375 119.070 -0.251 0.000 2.379 153 H HA 0.285 4.841 4.556 -0.000 0.000 0.229 153 H C -2.284 173.031 175.328 -0.021 0.000 1.423 153 H CA -2.316 53.660 56.048 -0.120 0.000 1.375 153 H CB 0.478 30.185 29.762 -0.092 0.000 1.592 153 H HN 0.174 nan 8.280 nan 0.000 0.507 154 P HA -0.032 nan 4.420 nan 0.000 0.268 154 P C -0.458 176.910 177.300 0.113 0.000 1.204 154 P CA 0.520 63.673 63.100 0.089 0.000 0.768 154 P CB 1.301 33.037 31.700 0.059 0.000 0.842 155 H N 1.188 120.261 119.070 0.005 0.000 2.865 155 H HA 0.560 5.116 4.556 -0.000 0.000 0.362 155 H C -1.652 173.652 175.328 -0.040 0.000 1.114 155 H CA -0.756 55.284 56.048 -0.014 0.000 1.208 155 H CB 1.600 31.354 29.762 -0.013 0.000 1.727 155 H HN 0.062 nan 8.280 nan 0.000 0.534 156 V N 4.887 124.552 119.914 -0.415 0.000 2.638 156 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 156 V C -0.717 175.194 176.094 -0.305 0.000 1.052 156 V CA -0.629 61.506 62.300 -0.275 0.000 0.885 156 V CB 1.747 33.421 31.823 -0.249 0.000 0.999 156 V HN 0.803 nan 8.190 nan 0.000 0.424 157 Q N 2.737 122.410 119.800 -0.212 0.000 2.289 157 Q HA 0.398 4.737 4.340 -0.000 0.000 0.270 157 Q C -1.860 173.991 176.000 -0.250 0.000 1.038 157 Q CA -0.588 55.135 55.803 -0.134 0.000 0.812 157 Q CB 2.098 30.863 28.738 0.045 0.000 1.300 157 Q HN 0.740 nan 8.270 nan 0.000 0.427 158 W N 4.367 125.662 121.300 -0.008 0.000 2.272 158 W HA 0.437 5.097 4.660 -0.000 0.000 0.318 158 W C -0.519 175.999 176.519 -0.002 0.000 1.255 158 W CA -0.421 56.919 57.345 -0.009 0.000 1.200 158 W CB 0.707 30.162 29.460 -0.008 0.000 1.170 158 W HN 0.398 nan 8.180 nan 0.000 0.549 159 L N 4.768 126.186 121.223 0.325 0.000 2.356 159 L HA 0.468 4.808 4.340 -0.000 0.000 0.277 159 L C 0.218 177.223 176.870 0.224 0.000 0.996 159 L CA -0.983 53.978 54.840 0.202 0.000 0.822 159 L CB 1.199 43.314 42.059 0.094 0.000 1.256 159 L HN 0.402 nan 8.230 nan 0.000 0.413 176 M N 4.514 124.133 119.600 0.032 0.000 2.180 176 M HA 0.528 5.008 4.480 -0.000 0.000 0.350 176 M C -0.291 176.036 176.300 0.044 0.000 1.125 176 M CA -0.500 54.820 55.300 0.033 0.000 1.031 176 M CB 1.351 33.967 32.600 0.027 0.000 1.623 176 M HN 0.738 nan 8.290 nan 0.000 0.451 177 K N 3.393 123.819 120.400 0.043 0.000 2.227 177 K HA 0.194 4.514 4.320 -0.000 0.000 0.280 177 K C -0.734 175.887 176.600 0.034 0.000 1.041 177 K CA -0.339 55.978 56.287 0.050 0.000 0.905 177 K CB 0.955 33.488 32.500 0.054 0.000 1.068 177 K HN 0.607 nan 8.250 nan 0.000 0.470 178 E N 2.254 122.475 120.200 0.036 0.000 2.283 178 E HA 0.086 4.436 4.350 -0.000 0.000 0.267 178 E C 0.583 177.186 176.600 0.005 0.000 1.045 178 E CA -0.265 56.148 56.400 0.022 0.000 0.884 178 E CB 1.202 30.919 29.700 0.030 0.000 1.106 178 E HN 0.335 nan 8.360 nan 0.000 0.408 179 K N 1.440 121.839 120.400 -0.002 0.000 2.209 179 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 179 K C 0.766 177.348 176.600 -0.031 0.000 1.048 179 K CA 0.945 57.223 56.287 -0.014 0.000 0.940 179 K CB -0.020 32.474 32.500 -0.010 0.000 0.729 179 K HN 0.473 nan 8.250 nan 0.000 0.451 180 D N -0.402 119.980 120.400 -0.030 0.000 2.191 180 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 180 D C 1.268 177.507 176.300 -0.102 0.000 1.003 180 D CA 1.985 55.954 54.000 -0.052 0.000 0.867 180 D CB -0.127 40.657 40.800 -0.026 0.000 0.926 180 D HN 0.519 nan 8.370 nan 0.000 0.450 181 G N -1.019 107.730 108.800 -0.086 0.000 2.253 181 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.251 181 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.251 181 G C 0.519 175.380 174.900 -0.064 0.000 0.998 181 G CA 0.927 45.949 45.100 -0.130 0.000 0.621 181 G HN 0.725 nan 8.290 nan 0.000 0.524 182 S N 0.183 115.881 115.700 -0.003 0.000 2.614 182 S HA 0.751 5.221 4.470 -0.000 0.000 0.265 182 S C 0.106 174.809 174.600 0.172 0.000 1.303 182 S CA -0.387 57.910 58.200 0.161 0.000 1.000 182 S CB 1.615 64.887 63.200 0.120 0.000 0.935 182 S HN 0.816 nan 8.310 nan 0.000 0.551 183 L N 1.305 122.648 121.223 0.200 0.000 2.346 183 L HA 0.570 4.910 4.340 -0.000 0.000 0.274 183 L C -0.275 176.647 176.870 0.086 0.000 1.007 183 L CA -0.605 54.312 54.840 0.129 0.000 0.818 183 L CB 2.256 44.391 42.059 0.127 0.000 1.284 183 L HN 0.659 nan 8.230 nan 0.000 0.424 184 S N 1.528 117.264 115.700 0.060 0.000 2.502 184 S HA 0.638 5.108 4.470 -0.000 0.000 0.304 184 S C -0.930 173.685 174.600 0.025 0.000 1.097 184 S CA -0.540 57.684 58.200 0.040 0.000 1.045 184 S CB 2.326 65.547 63.200 0.035 0.000 1.019 184 S HN 0.375 nan 8.310 nan 0.000 0.481 185 V N 2.447 122.366 119.914 0.009 0.000 2.735 185 V HA 0.955 5.074 4.120 -0.000 0.000 0.310 185 V C -0.927 175.157 176.094 -0.017 0.000 1.061 185 V CA -0.534 61.759 62.300 -0.013 0.000 0.913 185 V CB 1.547 33.344 31.823 -0.043 0.000 1.005 185 V HN 1.044 nan 8.190 nan 0.000 0.428 186 A N 5.438 128.253 122.820 -0.008 0.000 2.393 186 A HA 0.898 5.218 4.320 -0.000 0.000 0.306 186 A C -1.403 176.200 177.584 0.032 0.000 1.050 186 A CA -0.549 51.495 52.037 0.011 0.000 0.724 186 A CB 2.103 21.125 19.000 0.037 0.000 1.248 186 A HN 1.161 nan 8.150 nan 0.000 0.424 187 V N 1.911 121.869 119.914 0.074 0.000 2.735 187 V HA 0.447 4.567 4.120 -0.000 0.000 0.310 187 V C -1.080 175.237 176.094 0.371 0.000 1.061 187 V CA -0.736 61.675 62.300 0.184 0.000 0.913 187 V CB 2.096 34.022 31.823 0.172 0.000 1.005 187 V HN 0.908 nan 8.190 nan 0.000 0.428 188 D N 2.832 123.370 120.400 0.230 0.000 2.168 188 D HA 0.613 5.252 4.640 -0.000 0.000 0.246 188 D C -0.787 175.464 176.300 -0.082 0.000 1.050 188 D CA -0.175 53.889 54.000 0.106 0.000 0.857 188 D CB 2.078 42.889 40.800 0.020 0.000 1.169 188 D HN 0.344 nan 8.370 nan 0.000 0.453 189 L N 1.501 122.482 121.223 -0.403 0.000 2.343 189 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 189 L C -0.846 175.765 176.870 -0.431 0.000 0.996 189 L CA -0.309 54.164 54.840 -0.610 0.000 0.831 189 L CB 1.538 42.787 42.059 -1.351 0.000 1.232 189 L HN 0.159 nan 8.230 nan 0.000 0.413 190 S N 6.227 121.764 115.700 -0.270 0.000 2.438 190 S HA 0.624 5.094 4.470 -0.000 0.000 0.293 190 S C -0.424 174.075 174.600 -0.168 0.000 1.141 190 S CA -0.414 57.665 58.200 -0.202 0.000 1.080 190 S CB 0.471 63.603 63.200 -0.114 0.000 0.978 190 S HN 0.497 nan 8.310 nan 0.000 0.479 191 L N 5.382 126.496 121.223 -0.182 0.000 2.276 191 L HA 0.442 4.782 4.340 -0.000 0.000 0.286 191 L C -2.464 174.506 176.870 0.167 0.000 1.024 191 L CA -2.271 52.534 54.840 -0.057 0.000 0.826 191 L CB 1.086 43.042 42.059 -0.172 0.000 1.211 191 L HN 0.323 nan 8.230 nan 0.000 0.422 192 P HA 0.108 nan 4.420 nan 0.000 0.274 192 P C -0.728 176.746 177.300 0.291 0.000 1.237 192 P CA -0.592 62.633 63.100 0.208 0.000 0.793 192 P CB 0.491 32.242 31.700 0.084 0.000 0.977 193 K N 2.803 123.254 120.400 0.085 0.000 2.448 193 K HA 0.051 4.371 4.320 -0.000 0.000 0.278 193 K C -1.008 175.554 176.600 -0.064 0.000 1.009 193 K CA -0.715 55.465 56.287 -0.180 0.000 0.995 193 K CB -0.512 31.826 32.500 -0.271 0.000 0.917 193 K HN 0.425 nan 8.250 nan 0.000 0.481 194 P HA -0.106 nan 4.420 nan 0.000 0.215 194 P C -0.664 176.585 177.300 -0.085 0.000 1.157 194 P CA 0.799 63.823 63.100 -0.127 0.000 0.863 194 P CB 0.195 31.877 31.700 -0.030 0.000 0.787 195 W N -1.771 119.552 121.300 0.038 0.000 3.078 195 W HA -0.082 4.578 4.660 -0.000 0.000 0.392 195 W C -0.276 176.291 176.519 0.081 0.000 1.254 195 W CA -0.946 56.425 57.345 0.044 0.000 0.460 195 W CB -2.610 26.868 29.460 0.031 0.000 2.858 195 W HN 0.234 nan 8.180 nan 0.000 0.417 196 H N 3.809 122.990 119.070 0.185 0.000 3.220 196 H HA 0.280 4.836 4.556 -0.000 0.000 0.225 196 H C -0.467 174.911 175.328 0.083 0.000 1.869 196 H CA 0.073 56.179 56.048 0.098 0.000 1.428 196 H CB 0.103 29.894 29.762 0.049 0.000 1.792 196 H HN 0.108 nan 8.280 nan 0.000 0.595 197 L N 5.048 126.272 121.223 0.002 0.000 2.309 197 L HA 0.348 4.688 4.340 -0.000 0.000 0.282 197 L C -1.676 175.163 176.870 -0.052 0.000 1.036 197 L CA -2.124 52.713 54.840 -0.005 0.000 0.806 197 L CB 1.263 43.398 42.059 0.127 0.000 1.220 197 L HN 0.528 nan 8.230 nan 0.000 0.429 198 P HA 0.384 nan 4.420 nan 0.000 0.278 198 P C -1.145 176.132 177.300 -0.038 0.000 1.238 198 P CA -0.380 62.715 63.100 -0.010 0.000 0.794 198 P CB 1.323 33.029 31.700 0.010 0.000 0.955 199 V N -0.904 119.044 119.914 0.056 0.000 2.513 199 V HA 0.614 4.734 4.120 -0.000 0.000 0.299 199 V C -0.129 176.153 176.094 0.313 0.000 1.035 199 V CA -0.403 61.969 62.300 0.119 0.000 0.889 199 V CB 1.452 33.275 31.823 -0.000 0.000 0.988 199 V HN 0.528 nan 8.190 nan 0.000 0.440 200 T N 4.306 119.040 114.554 0.299 0.000 2.758 200 T HA 0.346 4.696 4.350 -0.000 0.000 0.285 200 T C -0.331 174.438 174.700 0.115 0.000 0.981 200 T CA -0.143 62.075 62.100 0.198 0.000 0.965 200 T CB 0.993 69.890 68.868 0.049 0.000 0.927 200 T HN 1.039 nan 8.240 nan 0.000 0.448 201 c N 4.995 123.486 118.600 -0.180 0.000 2.347 201 c HA 0.633 5.203 4.570 -0.000 0.000 0.353 201 c C 0.057 173.922 174.090 -0.375 0.000 1.273 201 c CA -0.375 55.552 56.329 -0.670 0.000 1.861 201 c CB -0.955 40.998 42.510 -0.929 0.000 2.420 201 c HN 0.695 nan 8.230 nan 0.000 0.542 202 V N 6.539 126.243 119.914 -0.349 0.000 2.347 202 V HA 0.605 4.725 4.120 -0.000 0.000 0.280 202 V C 0.853 176.897 176.094 -0.085 0.000 1.021 202 V CA -0.050 62.136 62.300 -0.190 0.000 0.847 202 V CB 1.126 32.837 31.823 -0.188 0.000 0.990 202 V HN 1.093 nan 8.190 nan 0.000 0.444 203 G N 4.603 113.403 108.800 -0.001 0.000 2.372 203 G HA2 0.689 4.649 3.960 -0.000 0.000 0.323 203 G HA3 0.689 4.649 3.960 -0.000 0.000 0.323 203 G C -0.701 174.247 174.900 0.080 0.000 1.152 203 G CA -0.592 44.521 45.100 0.022 0.000 0.906 203 G HN 0.590 nan 8.290 nan 0.000 0.460 204 K N 0.840 121.302 120.400 0.104 0.000 2.443 204 K HA 0.395 4.715 4.320 -0.000 0.000 0.251 204 K C -1.116 175.543 176.600 0.099 0.000 0.972 204 K CA -0.980 55.363 56.287 0.093 0.000 0.833 204 K CB 3.047 35.585 32.500 0.063 0.000 1.317 204 K HN 0.577 nan 8.250 nan 0.000 0.441 205 N N 2.173 120.923 118.700 0.084 0.000 2.621 205 N HA 0.042 4.782 4.740 -0.000 0.000 0.271 205 N C -1.036 174.520 175.510 0.076 0.000 1.181 205 N CA -0.074 53.027 53.050 0.084 0.000 0.805 205 N CB 0.636 39.170 38.487 0.078 0.000 1.351 205 N HN 0.616 nan 8.380 nan 0.000 0.539 206 D N 1.552 122.004 120.400 0.087 0.000 3.771 206 D HA -0.297 4.343 4.640 -0.000 0.000 0.145 206 D C 0.696 177.024 176.300 0.046 0.000 0.892 206 D CA 1.394 55.437 54.000 0.071 0.000 1.080 206 D CB -0.201 40.646 40.800 0.078 0.000 0.498 206 D HN 0.583 nan 8.370 nan 0.000 0.499 207 K N 1.362 121.792 120.400 0.050 0.000 2.296 207 K HA -0.015 4.305 4.320 -0.000 0.000 0.200 207 K C 0.903 177.534 176.600 0.050 0.000 1.048 207 K CA 0.322 56.635 56.287 0.044 0.000 0.966 207 K CB -0.014 32.513 32.500 0.045 0.000 0.754 207 K HN 0.317 nan 8.250 nan 0.000 0.466 208 E N 2.056 122.296 120.200 0.067 0.000 2.465 208 E HA -0.085 4.265 4.350 -0.000 0.000 0.260 208 E C -0.838 175.795 176.600 0.055 0.000 0.980 208 E CA 0.396 56.837 56.400 0.067 0.000 0.927 208 E CB 0.479 30.234 29.700 0.092 0.000 0.934 208 E HN 0.074 nan 8.360 nan 0.000 0.459 209 E N 2.331 122.555 120.200 0.039 0.000 2.290 209 E HA 0.585 4.935 4.350 -0.000 0.000 0.274 209 E C -1.960 174.647 176.600 0.012 0.000 0.889 209 E CA -0.729 55.698 56.400 0.045 0.000 0.760 209 E CB 1.562 31.292 29.700 0.050 0.000 1.206 209 E HN 0.507 nan 8.360 nan 0.000 0.419 210 A N 3.751 126.604 122.820 0.056 0.000 2.527 210 A HA 0.662 4.982 4.320 -0.000 0.000 0.293 210 A C -1.545 176.157 177.584 0.197 0.000 1.117 210 A CA -0.586 51.466 52.037 0.025 0.000 0.723 210 A CB 1.146 20.157 19.000 0.019 0.000 1.313 210 A HN 0.764 nan 8.150 nan 0.000 0.411 211 H N -0.611 118.449 119.070 -0.018 0.000 2.569 211 H HA 0.582 5.138 4.556 -0.000 0.000 0.357 211 H C 0.187 175.500 175.328 -0.025 0.000 1.153 211 H CA -0.676 55.353 56.048 -0.031 0.000 1.193 211 H CB 2.227 31.983 29.762 -0.011 0.000 1.602 211 H HN 0.850 nan 8.280 nan 0.000 0.523 212 G N 1.239 110.081 108.800 0.069 0.000 2.417 212 G HA2 0.462 4.422 3.960 -0.000 0.000 0.320 212 G HA3 0.462 4.422 3.960 -0.000 0.000 0.320 212 G C -0.948 174.019 174.900 0.112 0.000 1.204 212 G CA -0.426 44.713 45.100 0.064 0.000 0.923 212 G HN 0.413 nan 8.290 nan 0.000 0.466 213 V N 2.766 122.767 119.914 0.145 0.000 2.378 213 V HA 0.264 4.384 4.120 -0.000 0.000 0.288 213 V C -0.974 175.229 176.094 0.181 0.000 1.016 213 V CA -1.016 61.385 62.300 0.168 0.000 0.840 213 V CB 1.127 33.016 31.823 0.109 0.000 0.994 213 V HN 0.705 nan 8.190 nan 0.000 0.431 214 Y N 4.069 124.445 120.300 0.128 0.000 2.404 214 Y HA 0.393 4.943 4.550 -0.000 0.000 0.344 214 Y C 0.840 176.756 175.900 0.027 0.000 0.995 214 Y CA 0.221 58.360 58.100 0.065 0.000 1.201 214 Y CB 1.527 40.007 38.460 0.033 0.000 1.151 214 Y HN 0.487 nan 8.280 nan 0.000 0.517 215 V N 3.078 122.817 119.914 -0.292 0.000 2.599 215 V HA 0.075 4.194 4.120 -0.000 0.000 0.237 215 V C 0.292 176.307 176.094 -0.132 0.000 1.081 215 V CA 1.052 63.265 62.300 -0.146 0.000 1.107 215 V CB 0.011 31.762 31.823 -0.122 0.000 0.808 215 V HN 0.722 nan 8.190 nan 0.000 0.486 216 S N -0.391 115.146 115.700 -0.273 0.000 2.546 216 S HA 0.741 5.211 4.470 -0.000 0.000 0.274 216 S C -0.221 174.326 174.600 -0.089 0.000 1.121 216 S CA -0.140 58.009 58.200 -0.084 0.000 0.887 216 S CB 1.646 64.825 63.200 -0.035 0.000 1.094 216 S HN 0.516 nan 8.310 nan 0.000 0.474 217 G N 0.179 109.104 108.800 0.208 0.000 2.599 217 G HA2 0.357 4.317 3.960 -0.000 0.000 0.264 217 G HA3 0.357 4.317 3.960 -0.000 0.000 0.264 217 G C 0.130 175.177 174.900 0.246 0.000 1.200 217 G CA -0.707 44.595 45.100 0.337 0.000 0.896 217 G HN 0.878 nan 8.290 nan 0.000 0.536 218 Y N -0.196 120.200 120.300 0.161 0.000 2.256 218 Y HA 0.052 4.602 4.550 -0.000 0.000 0.288 218 Y C 0.559 176.519 175.900 0.100 0.000 1.155 218 Y CA 0.961 59.124 58.100 0.106 0.000 1.203 218 Y CB 0.209 38.727 38.460 0.097 0.000 0.980 218 Y HN 0.196 nan 8.280 nan 0.000 0.530 219 L N -0.247 121.105 121.223 0.216 0.000 2.385 219 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 219 L C 0.201 177.157 176.870 0.143 0.000 0.990 219 L CA -0.691 54.238 54.840 0.147 0.000 0.821 219 L CB 1.411 43.602 42.059 0.220 0.000 1.279 219 L HN 0.060 nan 8.230 nan 0.000 0.412 220 S N 0.000 115.731 115.700 0.051 0.000 2.498 220 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 220 S CA 0.000 58.211 58.200 0.018 0.000 1.107 220 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517