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 3prw_1_A DATA FIRST_RESID 29 DATA SEQUENCE VVKMSPLPTV ENQFTPTTAW STSVGSGIGN FYSNLHPALA DNVVYAADRA DATA SEQUENCE GLVKALNADD GKEIWSVSLA EKDGWFSKEP ALLSGGVTVS GGHVYIGSEK DATA SEQUENCE AQVYALNTSD GTVAWQTKVA GEALSRPVVS DGLVLIHTSN GQLQALNEAD DATA SEQUENCE GAVKWTVNLD MPSLSLRGES APTTAFGAAV VGGDNGRVSA VLMEQGQMIW DATA SEQUENCE QQRISQAXXX XXXXXXSDVD TTPVVVNGVV FALAYNGNLT ALDLRSGQIM DATA SEQUENCE WKRELGSVND FIVDGNRIYL VDQNDRVMAL TIDGGVTLWT QSDLLHRLLT DATA SEQUENCE SPVLYNGNLV VGDSEGYLHW INVEDGRFVA QQKVDSSGFQ TEPVAADGKL DATA SEQUENCE LIQAKDGTVY SITR 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.044 176.094 -0.083 0.000 1.182 29 V CA 0.000 62.272 62.300 -0.046 0.000 1.235 29 V CB 0.000 31.799 31.823 -0.041 0.000 1.184 30 V N 3.645 123.464 119.914 -0.157 0.000 2.872 30 V HA 0.640 4.762 4.120 0.005 0.000 0.307 30 V C -0.022 175.920 176.094 -0.253 0.000 1.072 30 V CA 0.954 63.049 62.300 -0.340 0.000 1.148 30 V CB 0.862 32.256 31.823 -0.715 0.000 0.954 30 V HN 1.550 nan 8.190 nan 0.000 0.490 31 K N 4.876 125.155 120.400 -0.202 0.000 2.527 31 K HA 0.495 4.818 4.320 0.005 0.000 0.260 31 K C -0.711 175.916 176.600 0.045 0.000 0.937 31 K CA -0.972 55.278 56.287 -0.062 0.000 0.826 31 K CB 1.871 34.359 32.500 -0.020 0.000 1.359 31 K HN 0.818 nan 8.250 nan 0.000 0.434 32 M N 2.499 122.134 119.600 0.058 0.000 2.260 32 M HA 0.024 4.507 4.480 0.005 0.000 0.348 32 M C -0.559 175.783 176.300 0.070 0.000 1.342 32 M CA 0.648 56.005 55.300 0.095 0.000 1.040 32 M CB 0.532 33.169 32.600 0.060 0.000 1.810 32 M HN 0.793 nan 8.290 nan 0.000 0.453 33 S N 6.652 122.395 115.700 0.071 0.000 2.579 33 S HA 0.323 4.796 4.470 0.005 0.000 0.275 33 S C -2.190 172.405 174.600 -0.008 0.000 1.345 33 S CA -1.015 57.203 58.200 0.030 0.000 1.031 33 S CB 0.130 63.339 63.200 0.014 0.000 0.892 33 S HN 0.573 nan 8.310 nan 0.000 0.529 34 P HA 0.118 nan 4.420 nan 0.000 0.272 34 P C -0.446 176.796 177.300 -0.096 0.000 1.230 34 P CA -0.676 62.396 63.100 -0.048 0.000 0.788 34 P CB 0.321 31.999 31.700 -0.036 0.000 0.949 35 L N 4.136 125.274 121.223 -0.142 0.000 2.534 35 L HA 0.192 4.535 4.340 0.005 0.000 0.271 35 L C -2.123 174.629 176.870 -0.197 0.000 1.178 35 L CA -1.257 53.443 54.840 -0.233 0.000 0.907 35 L CB -1.010 40.840 42.059 -0.349 0.000 1.164 35 L HN 0.271 nan 8.230 nan 0.000 0.482 36 P HA 0.117 nan 4.420 nan 0.000 0.269 36 P C -0.956 176.242 177.300 -0.171 0.000 1.209 36 P CA -0.144 62.832 63.100 -0.207 0.000 0.776 36 P CB 0.366 31.827 31.700 -0.398 0.000 0.876 37 T N 2.052 116.552 114.554 -0.089 0.000 2.729 37 T HA 0.341 4.694 4.350 0.005 0.000 0.296 37 T C -0.106 174.567 174.700 -0.045 0.000 0.928 37 T CA -0.172 61.890 62.100 -0.064 0.000 1.045 37 T CB 0.030 68.877 68.868 -0.035 0.000 0.902 37 T HN 0.034 nan 8.240 nan 0.000 0.500 38 V N 3.386 123.263 119.914 -0.062 0.000 2.588 38 V HA 0.367 4.490 4.120 0.005 0.000 0.304 38 V C -0.029 176.036 176.094 -0.049 0.000 1.042 38 V CA -1.010 61.267 62.300 -0.037 0.000 0.877 38 V CB 2.020 33.804 31.823 -0.066 0.000 0.996 38 V HN 0.740 nan 8.190 nan 0.000 0.425 39 E N 3.852 124.030 120.200 -0.035 0.000 1.941 39 E HA 0.232 4.585 4.350 0.005 0.000 0.275 39 E C -0.035 176.512 176.600 -0.088 0.000 1.113 39 E CA -0.221 56.148 56.400 -0.052 0.000 0.878 39 E CB -0.016 29.665 29.700 -0.032 0.000 1.070 39 E HN 0.580 nan 8.360 nan 0.000 0.399 40 N N 3.313 121.933 118.700 -0.134 0.000 2.359 40 N HA -0.093 4.650 4.740 0.005 0.000 0.261 40 N C 0.512 175.894 175.510 -0.213 0.000 1.267 40 N CA 0.316 53.220 53.050 -0.243 0.000 0.864 40 N CB 0.771 39.096 38.487 -0.270 0.000 1.063 40 N HN 0.557 nan 8.380 nan 0.000 0.474 41 Q N 1.666 121.301 119.800 -0.275 0.000 2.311 41 Q HA 0.130 4.473 4.340 0.005 0.000 0.203 41 Q C -0.570 175.453 176.000 0.039 0.000 0.954 41 Q CA 0.945 56.702 55.803 -0.077 0.000 0.885 41 Q CB 0.212 28.981 28.738 0.053 0.000 0.963 41 Q HN 0.686 nan 8.270 nan 0.000 0.471 42 F N -4.982 114.885 119.950 -0.138 0.000 2.745 42 F HA 0.587 5.116 4.527 0.005 0.000 0.316 42 F C -0.929 174.747 175.800 -0.206 0.000 1.155 42 F CA -1.279 56.622 58.000 -0.165 0.000 0.937 42 F CB 1.137 40.018 39.000 -0.199 0.000 1.361 42 F HN -0.512 nan 8.300 nan 0.000 0.472 43 T N 2.875 117.429 114.554 -0.001 0.000 3.053 43 T HA 0.403 4.756 4.350 0.005 0.000 0.363 43 T C -2.728 171.940 174.700 -0.054 0.000 1.239 43 T CA -1.103 60.938 62.100 -0.099 0.000 1.071 43 T CB 0.593 69.428 68.868 -0.056 0.000 1.089 43 T HN 0.370 nan 8.240 nan 0.000 0.527 44 P HA 0.419 nan 4.420 nan 0.000 0.277 44 P C -0.266 177.027 177.300 -0.011 0.000 1.240 44 P CA -0.252 62.799 63.100 -0.082 0.000 0.798 44 P CB 1.040 32.587 31.700 -0.255 0.000 0.979 45 T N -2.558 112.020 114.554 0.039 0.000 2.804 45 T HA 0.448 4.801 4.350 0.005 0.000 0.290 45 T C -0.447 174.281 174.700 0.048 0.000 1.099 45 T CA -0.665 61.456 62.100 0.034 0.000 1.011 45 T CB 0.697 69.582 68.868 0.028 0.000 1.291 45 T HN 0.206 nan 8.240 nan 0.000 0.523 46 T N 1.351 115.933 114.554 0.046 0.000 2.744 46 T HA 0.588 4.941 4.350 0.005 0.000 0.291 46 T C 1.406 176.131 174.700 0.042 0.000 0.957 46 T CA -0.098 62.036 62.100 0.056 0.000 1.002 46 T CB 1.059 70.010 68.868 0.138 0.000 0.919 46 T HN 0.844 nan 8.240 nan 0.000 0.468 47 A N 4.706 127.510 122.820 -0.026 0.000 1.874 47 A HA 0.229 4.552 4.320 0.005 0.000 0.214 47 A C 0.621 178.287 177.584 0.137 0.000 1.189 47 A CA 0.452 52.499 52.037 0.018 0.000 0.615 47 A CB 0.094 19.072 19.000 -0.037 0.000 0.830 47 A HN 0.899 nan 8.150 nan 0.000 0.443 48 W N -2.412 118.907 121.300 0.033 0.000 3.059 48 W HA 0.576 5.239 4.660 0.005 0.000 0.329 48 W C -1.165 175.310 176.519 -0.073 0.000 1.246 48 W CA -0.215 57.119 57.345 -0.018 0.000 1.190 48 W CB 0.393 29.826 29.460 -0.046 0.000 1.423 48 W HN 0.471 nan 8.180 nan 0.000 0.571 49 S N 0.557 116.421 115.700 0.273 0.000 2.556 49 S HA 0.835 5.308 4.470 0.005 0.000 0.271 49 S C -1.321 173.331 174.600 0.085 0.000 1.135 49 S CA -0.542 57.618 58.200 -0.066 0.000 0.858 49 S CB 2.479 65.314 63.200 -0.607 0.000 1.114 49 S HN 0.517 nan 8.310 nan 0.000 0.468 50 T N 1.876 116.442 114.554 0.021 0.000 3.032 50 T HA 0.510 4.863 4.350 0.005 0.000 0.312 50 T C -0.531 174.141 174.700 -0.048 0.000 1.078 50 T CA -0.622 61.477 62.100 -0.002 0.000 1.028 50 T CB 1.697 70.563 68.868 -0.003 0.000 1.091 50 T HN 0.693 nan 8.240 nan 0.000 0.457 51 S N 1.683 117.352 115.700 -0.052 0.000 2.562 51 S HA 0.348 4.820 4.470 0.005 0.000 0.281 51 S C 0.143 174.723 174.600 -0.033 0.000 1.333 51 S CA -0.568 57.609 58.200 -0.038 0.000 1.052 51 S CB 0.407 63.589 63.200 -0.031 0.000 0.884 51 S HN 0.531 nan 8.310 nan 0.000 0.506 52 V N 3.164 123.068 119.914 -0.018 0.000 2.380 52 V HA 0.564 4.687 4.120 0.005 0.000 0.268 52 V C 0.924 177.014 176.094 -0.007 0.000 1.008 52 V CA 0.043 62.333 62.300 -0.017 0.000 0.823 52 V CB -0.126 31.689 31.823 -0.013 0.000 1.053 52 V HN 1.230 nan 8.190 nan 0.000 0.446 53 G N 4.605 113.399 108.800 -0.010 0.000 2.611 53 G HA2 -0.304 3.659 3.960 0.005 0.000 0.301 53 G HA3 -0.304 3.659 3.960 0.005 0.000 0.301 53 G C 0.824 175.726 174.900 0.005 0.000 1.233 53 G CA 0.685 45.782 45.100 -0.004 0.000 0.993 53 G HN 1.511 nan 8.290 nan 0.000 0.553 54 S N 0.615 116.321 115.700 0.010 0.000 2.593 54 S HA 0.527 5.000 4.470 0.005 0.000 0.236 54 S C 1.860 176.481 174.600 0.036 0.000 0.991 54 S CA 0.836 59.050 58.200 0.023 0.000 0.963 54 S CB 0.229 63.445 63.200 0.027 0.000 0.865 54 S HN 2.756 nan 8.310 nan 0.000 0.488 55 G N 3.639 112.457 108.800 0.030 0.000 2.596 55 G HA2 -0.360 3.603 3.960 0.005 0.000 0.295 55 G HA3 -0.360 3.603 3.960 0.005 0.000 0.295 55 G C 0.577 175.508 174.900 0.052 0.000 1.240 55 G CA 0.608 45.733 45.100 0.042 0.000 0.985 55 G HN 1.201 nan 8.290 nan 0.000 0.555 56 I N -1.015 119.601 120.570 0.077 0.000 4.227 56 I HA 0.558 4.731 4.170 0.005 0.000 0.334 56 I C 1.641 177.882 176.117 0.207 0.000 1.341 56 I CA 0.832 62.202 61.300 0.116 0.000 1.123 56 I CB 0.114 38.166 38.000 0.087 0.000 1.097 56 I HN 2.056 nan 8.210 nan 0.000 0.399 57 G N 3.242 112.128 108.800 0.143 0.000 2.611 57 G HA2 -0.364 3.599 3.960 0.005 0.000 0.301 57 G HA3 -0.364 3.599 3.960 0.005 0.000 0.301 57 G C 0.386 175.333 174.900 0.078 0.000 1.233 57 G CA 0.738 45.910 45.100 0.120 0.000 0.993 57 G HN 0.472 nan 8.290 nan 0.000 0.553 58 N N 0.581 119.280 118.700 -0.002 0.000 2.235 58 N HA 0.228 4.971 4.740 0.005 0.000 0.209 58 N C 0.114 175.566 175.510 -0.097 0.000 1.122 58 N CA 0.122 53.130 53.050 -0.070 0.000 0.845 58 N CB 0.114 38.519 38.487 -0.136 0.000 1.004 58 N HN 0.288 nan 8.380 nan 0.000 0.499 59 F N 0.654 120.635 119.950 0.051 0.000 2.429 59 F HA 0.113 4.643 4.527 0.005 0.000 0.348 59 F C 0.877 176.735 175.800 0.097 0.000 1.109 59 F CA -0.713 57.333 58.000 0.075 0.000 1.232 59 F CB 0.294 39.327 39.000 0.055 0.000 1.157 59 F HN 0.033 nan 8.300 nan 0.000 0.564 60 Y N 2.346 122.780 120.300 0.223 0.000 2.425 60 Y HA 0.374 4.929 4.550 0.009 0.000 0.331 60 Y C 0.180 176.172 175.900 0.154 0.000 1.157 60 Y CA 0.331 58.522 58.100 0.152 0.000 1.372 60 Y CB 0.642 39.170 38.460 0.113 0.000 1.253 60 Y HN 0.555 nan 8.280 nan 0.000 0.536 61 S N 3.614 118.932 115.700 -0.636 0.000 2.565 61 S HA 0.355 4.828 4.470 0.005 0.000 0.269 61 S C -0.774 173.555 174.600 -0.451 0.000 1.153 61 S CA -0.908 57.087 58.200 -0.342 0.000 0.835 61 S CB 0.907 64.046 63.200 -0.100 0.000 1.122 61 S HN 0.790 nan 8.310 nan 0.000 0.462 62 N N 1.477 120.083 118.700 -0.158 0.000 2.187 62 N HA 0.172 4.915 4.740 0.005 0.000 0.212 62 N C -0.387 175.208 175.510 0.143 0.000 1.152 62 N CA -0.157 52.881 53.050 -0.019 0.000 0.872 62 N CB 0.178 38.708 38.487 0.071 0.000 1.025 62 N HN 0.456 nan 8.380 nan 0.000 0.514 63 L N 3.488 124.746 121.223 0.058 0.000 2.462 63 L HA 0.073 4.416 4.340 0.005 0.000 0.272 63 L C 0.293 177.216 176.870 0.089 0.000 1.166 63 L CA 0.349 55.209 54.840 0.034 0.000 0.880 63 L CB -0.085 41.970 42.059 -0.007 0.000 1.142 63 L HN 0.291 nan 8.230 nan 0.000 0.473 64 H N 2.677 121.752 119.070 0.008 0.000 2.966 64 H HA 0.636 5.195 4.556 0.004 0.000 0.330 64 H C -3.012 172.330 175.328 0.024 0.000 1.292 64 H CA -2.511 53.543 56.048 0.010 0.000 1.127 64 H CB 1.009 30.768 29.762 -0.004 0.000 1.863 64 H HN 0.253 nan 8.280 nan 0.000 0.543 65 P HA 0.454 nan 4.420 nan 0.000 0.279 65 P C -0.924 176.428 177.300 0.086 0.000 1.252 65 P CA -0.300 62.828 63.100 0.048 0.000 0.811 65 P CB 0.980 32.720 31.700 0.066 0.000 1.035 66 A N 1.551 124.429 122.820 0.097 0.000 2.380 66 A HA 0.774 5.096 4.320 0.005 0.000 0.315 66 A C -1.536 176.161 177.584 0.188 0.000 1.101 66 A CA -0.593 51.529 52.037 0.141 0.000 0.771 66 A CB 0.813 19.886 19.000 0.122 0.000 1.287 66 A HN 0.529 nan 8.150 nan 0.000 0.436 67 L N 1.045 122.368 121.223 0.167 0.000 2.410 67 L HA 0.869 5.212 4.340 0.005 0.000 0.270 67 L C -0.380 176.593 176.870 0.172 0.000 0.983 67 L CA 0.006 54.941 54.840 0.157 0.000 0.822 67 L CB 1.686 43.806 42.059 0.101 0.000 1.285 67 L HN 1.276 nan 8.230 nan 0.000 0.409 68 A N 3.042 125.990 122.820 0.214 0.000 2.488 68 A HA 0.605 4.927 4.320 0.005 0.000 0.295 68 A C -0.785 176.893 177.584 0.156 0.000 1.045 68 A CA -0.366 51.778 52.037 0.178 0.000 0.703 68 A CB 0.805 19.914 19.000 0.182 0.000 1.271 68 A HN 0.807 nan 8.150 nan 0.000 0.400 69 D N 1.345 121.807 120.400 0.102 0.000 2.708 69 D HA -0.204 4.438 4.640 0.005 0.000 0.236 69 D C 0.454 176.786 176.300 0.052 0.000 1.146 69 D CA 1.953 55.999 54.000 0.077 0.000 0.662 69 D CB -0.854 39.996 40.800 0.084 0.000 1.059 69 D HN 1.010 nan 8.370 nan 0.000 0.428 70 N N -1.772 116.955 118.700 0.044 0.000 2.782 70 N HA -0.210 4.533 4.740 0.005 0.000 0.251 70 N C -1.216 174.267 175.510 -0.046 0.000 1.101 70 N CA 1.155 54.214 53.050 0.015 0.000 0.764 70 N CB -0.587 37.905 38.487 0.009 0.000 1.122 70 N HN 0.283 nan 8.380 nan 0.000 0.561 71 V N 0.234 120.107 119.914 -0.070 0.000 2.588 71 V HA 0.534 4.656 4.120 0.005 0.000 0.304 71 V C 0.282 176.170 176.094 -0.342 0.000 1.042 71 V CA -0.925 61.205 62.300 -0.283 0.000 0.877 71 V CB 2.098 33.678 31.823 -0.405 0.000 0.996 71 V HN -0.041 nan 8.190 nan 0.000 0.425 72 V N 5.181 124.866 119.914 -0.382 0.000 2.439 72 V HA 0.432 4.555 4.120 0.005 0.000 0.282 72 V C -0.908 174.883 176.094 -0.504 0.000 1.039 72 V CA -0.491 61.665 62.300 -0.241 0.000 0.913 72 V CB 1.008 32.837 31.823 0.011 0.000 0.983 72 V HN 0.749 nan 8.190 nan 0.000 0.460 73 Y N 3.031 123.269 120.300 -0.103 0.000 2.335 73 Y HA 0.777 5.330 4.550 0.004 0.000 0.338 73 Y C 0.330 176.167 175.900 -0.105 0.000 0.977 73 Y CA -0.446 57.558 58.100 -0.161 0.000 1.114 73 Y CB 1.942 40.337 38.460 -0.109 0.000 1.182 73 Y HN 0.760 nan 8.280 nan 0.000 0.463 74 A N 1.746 124.563 122.820 -0.004 0.000 2.594 74 A HA 0.995 5.318 4.320 0.005 0.000 0.291 74 A C -1.473 176.101 177.584 -0.016 0.000 1.105 74 A CA -0.345 51.688 52.037 -0.007 0.000 0.694 74 A CB 1.449 20.446 19.000 -0.004 0.000 1.291 74 A HN 0.938 nan 8.150 nan 0.000 0.410 75 A N 0.403 123.214 122.820 -0.015 0.000 2.593 75 A HA 0.866 5.189 4.320 0.005 0.000 0.290 75 A C -1.583 175.991 177.584 -0.016 0.000 1.126 75 A CA 0.001 52.027 52.037 -0.019 0.000 0.695 75 A CB 1.380 20.363 19.000 -0.029 0.000 1.290 75 A HN 1.285 nan 8.150 nan 0.000 0.414 76 D N -0.946 119.440 120.400 -0.022 0.000 2.450 76 D HA 0.376 5.019 4.640 0.005 0.000 0.238 76 D C 0.692 176.972 176.300 -0.033 0.000 1.020 76 D CA -0.767 53.223 54.000 -0.016 0.000 1.010 76 D CB 1.226 42.022 40.800 -0.007 0.000 1.342 76 D HN 0.509 nan 8.370 nan 0.000 0.530 77 R N 0.173 120.654 120.500 -0.033 0.000 2.096 77 R HA -0.060 4.283 4.340 0.005 0.000 0.235 77 R C 1.881 178.134 176.300 -0.078 0.000 1.127 77 R CA 1.542 57.603 56.100 -0.064 0.000 0.968 77 R CB -0.524 29.721 30.300 -0.093 0.000 0.861 77 R HN 0.550 nan 8.270 nan 0.000 0.440 78 A N -0.641 122.141 122.820 -0.063 0.000 1.972 78 A HA 0.016 4.338 4.320 0.005 0.000 0.219 78 A C 1.609 179.156 177.584 -0.062 0.000 1.169 78 A CA 1.646 53.647 52.037 -0.060 0.000 0.635 78 A CB -0.315 18.662 19.000 -0.038 0.000 0.810 78 A HN 0.621 nan 8.150 nan 0.000 0.446 79 G N -2.916 105.842 108.800 -0.071 0.000 2.370 79 G HA2 0.029 3.992 3.960 0.005 0.000 0.174 79 G HA3 0.029 3.992 3.960 0.005 0.000 0.174 79 G C -0.112 174.731 174.900 -0.096 0.000 1.002 79 G CA -0.026 45.010 45.100 -0.107 0.000 0.730 79 G HN 0.714 nan 8.290 nan 0.000 0.497 80 L N 2.187 123.377 121.223 -0.055 0.000 2.367 80 L HA 0.738 5.081 4.340 0.005 0.000 0.275 80 L C 0.003 176.864 176.870 -0.015 0.000 1.129 80 L CA -0.512 54.311 54.840 -0.028 0.000 0.839 80 L CB 1.552 43.601 42.059 -0.016 0.000 1.133 80 L HN 0.062 nan 8.230 nan 0.000 0.453 81 V N 5.211 125.146 119.914 0.034 0.000 2.588 81 V HA 0.561 4.684 4.120 0.005 0.000 0.304 81 V C -0.295 175.870 176.094 0.118 0.000 1.042 81 V CA -0.920 61.433 62.300 0.088 0.000 0.877 81 V CB 1.770 33.691 31.823 0.163 0.000 0.996 81 V HN 0.711 nan 8.190 nan 0.000 0.425 82 K N 2.373 122.729 120.400 -0.073 0.000 2.371 82 K HA 0.851 5.174 4.320 0.005 0.000 0.251 82 K C -0.722 175.457 176.600 -0.702 0.000 0.934 82 K CA -0.624 55.480 56.287 -0.305 0.000 0.798 82 K CB 2.695 35.066 32.500 -0.215 0.000 1.204 82 K HN 0.813 nan 8.250 nan 0.000 0.427 83 A N 3.663 125.730 122.820 -1.256 0.000 2.304 83 A HA 0.671 4.994 4.320 0.005 0.000 0.323 83 A C -0.790 176.296 177.584 -0.830 0.000 1.195 83 A CA -0.689 50.556 52.037 -1.320 0.000 0.826 83 A CB 0.275 18.087 19.000 -1.981 0.000 1.184 83 A HN 0.619 nan 8.150 nan 0.000 0.496 84 L N 2.284 123.095 121.223 -0.687 0.000 2.381 84 L HA 0.416 4.759 4.340 0.005 0.000 0.268 84 L C 0.242 176.813 176.870 -0.499 0.000 0.997 84 L CA -1.076 53.443 54.840 -0.536 0.000 0.818 84 L CB 1.709 43.472 42.059 -0.494 0.000 1.310 84 L HN 0.793 nan 8.230 nan 0.000 0.416 85 N N 1.573 120.000 118.700 -0.456 0.000 2.447 85 N HA 0.035 4.778 4.740 0.005 0.000 0.263 85 N C 0.614 175.884 175.510 -0.399 0.000 1.226 85 N CA 0.397 53.229 53.050 -0.364 0.000 0.906 85 N CB 1.897 40.199 38.487 -0.308 0.000 1.060 85 N HN 0.838 nan 8.380 nan 0.000 0.468 86 A N 3.532 126.245 122.820 -0.179 0.000 2.168 86 A HA -0.059 4.263 4.320 0.005 0.000 0.215 86 A C 1.336 179.039 177.584 0.199 0.000 1.152 86 A CA 0.792 52.863 52.037 0.058 0.000 0.716 86 A CB 0.093 19.157 19.000 0.107 0.000 0.794 86 A HN 0.747 nan 8.150 nan 0.000 0.465 87 D N -0.036 120.361 120.400 -0.005 0.000 2.271 87 D HA -0.053 4.590 4.640 0.005 0.000 0.206 87 D C 0.629 176.909 176.300 -0.034 0.000 0.967 87 D CA 1.418 55.461 54.000 0.072 0.000 0.867 87 D CB 0.082 40.893 40.800 0.019 0.000 0.960 87 D HN 0.705 nan 8.370 nan 0.000 0.509 88 D N -2.095 118.038 120.400 -0.446 0.000 2.510 88 D HA 0.139 4.782 4.640 0.005 0.000 0.234 88 D C 1.453 177.092 176.300 -1.102 0.000 1.178 88 D CA 0.596 54.272 54.000 -0.540 0.000 0.816 88 D CB 0.119 40.764 40.800 -0.259 0.000 1.143 88 D HN 0.083 nan 8.370 nan 0.000 0.526 89 G N 0.849 108.601 108.800 -1.747 0.000 2.148 89 G HA2 -0.277 3.685 3.960 0.005 0.000 0.254 89 G HA3 -0.277 3.685 3.960 0.005 0.000 0.254 89 G C -0.024 174.372 174.900 -0.841 0.000 0.981 89 G CA 0.170 44.106 45.100 -1.940 0.000 0.670 89 G HN 0.350 nan 8.290 nan 0.000 0.528 90 K N 0.981 121.030 120.400 -0.585 0.000 2.298 90 K HA 0.269 4.592 4.320 0.005 0.000 0.280 90 K C 0.548 176.947 176.600 -0.335 0.000 1.032 90 K CA -0.531 55.540 56.287 -0.359 0.000 0.958 90 K CB 1.261 33.604 32.500 -0.262 0.000 0.978 90 K HN 0.554 nan 8.250 nan 0.000 0.472 91 E N 2.984 123.029 120.200 -0.258 0.000 2.480 91 E HA -0.073 4.280 4.350 0.005 0.000 0.258 91 E C 0.261 176.737 176.600 -0.207 0.000 0.984 91 E CA 0.047 56.304 56.400 -0.239 0.000 0.930 91 E CB 0.372 29.977 29.700 -0.158 0.000 0.936 91 E HN 0.482 nan 8.360 nan 0.000 0.466 92 I N 5.133 125.544 120.570 -0.266 0.000 2.729 92 I HA 0.133 4.306 4.170 0.005 0.000 0.256 92 I C 0.644 176.759 176.117 -0.004 0.000 1.115 92 I CA 0.180 61.376 61.300 -0.172 0.000 1.446 92 I CB 0.102 37.949 38.000 -0.256 0.000 1.176 92 I HN 0.575 nan 8.210 nan 0.000 0.446 93 W N 0.648 121.900 121.300 -0.079 0.000 3.042 93 W HA 0.635 5.298 4.660 0.004 0.000 0.342 93 W C -1.211 175.276 176.519 -0.054 0.000 1.240 93 W CA -0.989 56.324 57.345 -0.054 0.000 1.166 93 W CB 0.787 30.228 29.460 -0.032 0.000 1.469 93 W HN -0.107 nan 8.180 nan 0.000 0.579 94 S N 0.588 116.595 115.700 0.512 0.000 2.579 94 S HA 0.766 5.239 4.470 0.005 0.000 0.272 94 S C -1.726 173.060 174.600 0.309 0.000 1.141 94 S CA -0.779 57.652 58.200 0.385 0.000 0.843 94 S CB 2.141 65.417 63.200 0.127 0.000 1.122 94 S HN 1.222 nan 8.310 nan 0.000 0.468 95 V N 0.696 120.742 119.914 0.220 0.000 2.891 95 V HA 0.765 4.888 4.120 0.005 0.000 0.304 95 V C -0.946 175.157 176.094 0.015 0.000 1.171 95 V CA -0.195 62.140 62.300 0.058 0.000 0.943 95 V CB 2.105 33.901 31.823 -0.046 0.000 1.037 95 V HN 1.248 nan 8.190 nan 0.000 0.427 96 S N 5.634 121.321 115.700 -0.021 0.000 2.429 96 S HA 0.540 5.013 4.470 0.005 0.000 0.302 96 S C 0.505 175.057 174.600 -0.080 0.000 1.115 96 S CA -0.605 57.569 58.200 -0.042 0.000 1.095 96 S CB 0.982 64.167 63.200 -0.025 0.000 0.987 96 S HN 0.725 nan 8.310 nan 0.000 0.474 97 L N 3.813 124.955 121.223 -0.135 0.000 2.592 97 L HA 0.339 4.681 4.340 0.005 0.000 0.227 97 L C 1.366 178.171 176.870 -0.107 0.000 1.127 97 L CA -0.220 54.500 54.840 -0.200 0.000 0.884 97 L CB -0.424 41.339 42.059 -0.493 0.000 1.065 97 L HN 0.725 nan 8.230 nan 0.000 0.457 98 A N 1.753 124.534 122.820 -0.066 0.000 2.540 98 A HA 0.217 4.540 4.320 0.005 0.000 0.239 98 A C 0.345 177.932 177.584 0.005 0.000 1.061 98 A CA 0.167 52.190 52.037 -0.022 0.000 0.758 98 A CB -0.015 18.974 19.000 -0.018 0.000 0.991 98 A HN 0.493 nan 8.150 nan 0.000 0.502 99 E N 1.615 121.833 120.200 0.030 0.000 2.410 99 E HA 0.532 4.885 4.350 0.005 0.000 0.269 99 E C -0.686 175.942 176.600 0.047 0.000 0.937 99 E CA -1.177 55.247 56.400 0.040 0.000 0.793 99 E CB 1.004 30.737 29.700 0.055 0.000 1.314 99 E HN 0.514 nan 8.360 nan 0.000 0.447 100 K N 0.519 120.946 120.400 0.045 0.000 2.368 100 K HA 0.031 4.354 4.320 0.005 0.000 0.282 100 K C -0.960 175.666 176.600 0.044 0.000 1.035 100 K CA 0.240 56.559 56.287 0.054 0.000 0.973 100 K CB 0.405 32.929 32.500 0.041 0.000 0.957 100 K HN 0.596 nan 8.250 nan 0.000 0.474 101 D N 3.066 123.501 120.400 0.058 0.000 3.078 101 D HA 0.306 4.948 4.640 0.005 0.000 0.363 101 D C -0.440 175.889 176.300 0.049 0.000 1.391 101 D CA 0.385 54.410 54.000 0.042 0.000 0.754 101 D CB 0.367 41.195 40.800 0.048 0.000 1.238 101 D HN 0.785 nan 8.370 nan 0.000 0.500 102 G N -0.575 108.240 108.800 0.026 0.000 2.403 102 G HA2 -0.101 3.862 3.960 0.005 0.000 0.223 102 G HA3 -0.101 3.862 3.960 0.005 0.000 0.223 102 G C -0.038 174.848 174.900 -0.023 0.000 1.287 102 G CA -0.301 44.799 45.100 -0.001 0.000 0.982 102 G HN 0.111 nan 8.290 nan 0.000 0.471 103 W N 0.306 121.629 121.300 0.039 0.000 2.381 103 W HA 0.337 4.999 4.660 0.004 0.000 0.301 103 W C 1.220 177.624 176.519 -0.191 0.000 1.205 103 W CA 0.557 57.825 57.345 -0.128 0.000 1.285 103 W CB -0.199 29.088 29.460 -0.288 0.000 1.133 103 W HN 0.196 nan 8.180 nan 0.000 0.521 104 F N 0.984 121.072 119.950 0.229 0.000 2.380 104 F HA 0.053 4.583 4.527 0.005 0.000 0.325 104 F C 1.846 177.696 175.800 0.084 0.000 1.136 104 F CA -0.008 58.074 58.000 0.137 0.000 1.171 104 F CB 0.634 39.698 39.000 0.107 0.000 1.230 104 F HN -0.282 nan 8.300 nan 0.000 0.554 105 S N -0.370 115.480 115.700 0.250 0.000 2.522 105 S HA 0.071 4.544 4.470 0.005 0.000 0.227 105 S C 0.361 175.032 174.600 0.117 0.000 0.986 105 S CA 0.461 58.744 58.200 0.138 0.000 0.929 105 S CB -0.105 63.158 63.200 0.104 0.000 0.769 105 S HN 0.546 nan 8.310 nan 0.000 0.529 106 K N 0.349 120.834 120.400 0.141 0.000 2.557 106 K HA 0.484 4.807 4.320 0.005 0.000 0.257 106 K C -2.027 174.617 176.600 0.074 0.000 0.933 106 K CA -0.137 56.202 56.287 0.086 0.000 0.820 106 K CB 2.484 35.019 32.500 0.058 0.000 1.330 106 K HN 0.129 nan 8.250 nan 0.000 0.432 107 E N 2.652 122.882 120.200 0.050 0.000 2.340 107 E HA 0.438 4.791 4.350 0.005 0.000 0.273 107 E C -2.672 173.934 176.600 0.009 0.000 0.891 107 E CA -1.983 54.434 56.400 0.029 0.000 0.757 107 E CB 2.029 31.759 29.700 0.050 0.000 1.231 107 E HN 0.179 nan 8.360 nan 0.000 0.439 108 P HA 0.050 nan 4.420 nan 0.000 0.269 108 P C -0.364 176.927 177.300 -0.016 0.000 1.209 108 P CA 0.093 63.176 63.100 -0.029 0.000 0.776 108 P CB 1.244 32.910 31.700 -0.057 0.000 0.876 109 A N 3.340 126.147 122.820 -0.022 0.000 2.067 109 A HA 0.039 4.362 4.320 0.005 0.000 0.217 109 A C 1.195 178.791 177.584 0.020 0.000 1.156 109 A CA 0.300 52.347 52.037 0.017 0.000 0.683 109 A CB -0.987 17.987 19.000 -0.043 0.000 0.808 109 A HN 0.645 nan 8.150 nan 0.000 0.455 110 L N -0.832 120.370 121.223 -0.036 0.000 3.601 110 L HA -0.164 4.179 4.340 0.005 0.000 0.469 110 L C -0.592 176.268 176.870 -0.018 0.000 1.294 110 L CA -0.484 54.321 54.840 -0.059 0.000 0.829 110 L CB -2.109 39.913 42.059 -0.060 0.000 1.628 110 L HN 0.353 nan 8.230 nan 0.000 0.868 111 L N -0.518 120.691 121.223 -0.023 0.000 2.499 111 L HA 0.036 4.379 4.340 0.005 0.000 0.273 111 L C 1.250 178.118 176.870 -0.003 0.000 1.195 111 L CA 0.740 55.580 54.840 -0.001 0.000 0.882 111 L CB 1.170 43.205 42.059 -0.041 0.000 1.133 111 L HN 0.402 nan 8.230 nan 0.000 0.483 112 S N 1.266 116.980 115.700 0.023 0.000 3.829 112 S HA 0.244 4.717 4.470 0.005 0.000 0.201 112 S C 0.542 175.161 174.600 0.032 0.000 1.005 112 S CA 0.388 58.602 58.200 0.023 0.000 0.935 112 S CB 0.325 63.548 63.200 0.038 0.000 1.181 112 S HN 0.766 nan 8.310 nan 0.000 0.622 113 G N 0.460 109.289 108.800 0.049 0.000 2.390 113 G HA2 0.541 4.504 3.960 0.005 0.000 0.270 113 G HA3 0.541 4.504 3.960 0.005 0.000 0.270 113 G C 0.337 175.255 174.900 0.030 0.000 1.211 113 G CA 0.338 45.473 45.100 0.059 0.000 0.842 113 G HN 1.097 nan 8.290 nan 0.000 0.519 114 G N -0.512 108.284 108.800 -0.006 0.000 2.331 114 G HA2 0.173 4.136 3.960 0.005 0.000 0.479 114 G HA3 0.173 4.136 3.960 0.005 0.000 0.479 114 G C -0.730 173.892 174.900 -0.463 0.000 1.262 114 G CA -0.341 44.686 45.100 -0.120 0.000 1.029 114 G HN 1.191 nan 8.290 nan 0.000 0.487 115 V N 0.646 120.287 119.914 -0.454 0.000 2.649 115 V HA 0.636 4.758 4.120 0.005 0.000 0.292 115 V C 0.719 176.751 176.094 -0.105 0.000 1.055 115 V CA 0.369 62.564 62.300 -0.175 0.000 1.023 115 V CB 1.382 33.149 31.823 -0.092 0.000 0.992 115 V HN 0.936 nan 8.190 nan 0.000 0.480 116 T N 3.742 118.301 114.554 0.008 0.000 2.841 116 T HA 0.632 4.984 4.350 0.005 0.000 0.283 116 T C -0.662 174.084 174.700 0.077 0.000 1.000 116 T CA -0.381 61.767 62.100 0.080 0.000 0.977 116 T CB 1.762 70.716 68.868 0.143 0.000 0.979 116 T HN 0.365 nan 8.240 nan 0.000 0.446 117 V N 2.259 122.203 119.914 0.049 0.000 2.540 117 V HA 0.846 4.969 4.120 0.005 0.000 0.302 117 V C -0.288 175.846 176.094 0.066 0.000 1.035 117 V CA -0.562 61.714 62.300 -0.039 0.000 0.873 117 V CB 1.903 33.621 31.823 -0.175 0.000 0.992 117 V HN 0.911 nan 8.190 nan 0.000 0.428 118 S N 2.594 118.351 115.700 0.096 0.000 2.543 118 S HA 0.609 5.082 4.470 0.005 0.000 0.273 118 S C 0.277 174.925 174.600 0.080 0.000 1.152 118 S CA 0.353 58.629 58.200 0.127 0.000 0.910 118 S CB 1.479 64.803 63.200 0.207 0.000 1.105 118 S HN 2.216 nan 8.310 nan 0.000 0.465 119 G N 2.317 111.132 108.800 0.025 0.000 2.356 119 G HA2 0.082 4.045 3.960 0.005 0.000 0.296 119 G HA3 0.082 4.045 3.960 0.005 0.000 0.296 119 G C 1.393 176.203 174.900 -0.149 0.000 1.022 119 G CA 1.097 46.175 45.100 -0.036 0.000 0.961 119 G HN 2.287 nan 8.290 nan 0.000 0.510 120 G N -1.860 106.874 108.800 -0.109 0.000 2.184 120 G HA2 -0.288 3.674 3.960 0.005 0.000 0.264 120 G HA3 -0.288 3.674 3.960 0.005 0.000 0.264 120 G C 0.189 175.010 174.900 -0.131 0.000 0.975 120 G CA 1.122 46.149 45.100 -0.121 0.000 0.642 120 G HN 1.326 nan 8.290 nan 0.000 0.536 121 H N -1.295 117.623 119.070 -0.254 0.000 2.569 121 H HA 0.568 5.126 4.556 0.005 0.000 0.357 121 H C -0.610 174.296 175.328 -0.703 0.000 1.153 121 H CA -1.129 54.590 56.048 -0.548 0.000 1.193 121 H CB 2.384 31.659 29.762 -0.811 0.000 1.602 121 H HN 0.096 nan 8.280 nan 0.000 0.523 122 V N 3.926 123.489 119.914 -0.587 0.000 2.370 122 V HA 0.164 4.286 4.120 0.005 0.000 0.283 122 V C -0.980 174.780 176.094 -0.557 0.000 1.023 122 V CA -0.672 61.329 62.300 -0.497 0.000 0.857 122 V CB 0.314 31.963 31.823 -0.291 0.000 0.985 122 V HN 0.594 nan 8.190 nan 0.000 0.443 123 Y N 5.120 125.343 120.300 -0.129 0.000 2.352 123 Y HA 0.763 5.315 4.550 0.004 0.000 0.339 123 Y C 0.088 175.951 175.900 -0.061 0.000 0.992 123 Y CA -0.926 57.099 58.100 -0.124 0.000 1.100 123 Y CB 1.665 40.082 38.460 -0.073 0.000 1.192 123 Y HN 0.442 nan 8.280 nan 0.000 0.458 124 I N 2.111 122.759 120.570 0.131 0.000 2.607 124 I HA 0.588 4.761 4.170 0.005 0.000 0.290 124 I C 0.067 176.294 176.117 0.184 0.000 1.129 124 I CA -0.889 60.479 61.300 0.113 0.000 1.042 124 I CB 2.434 40.468 38.000 0.056 0.000 1.242 124 I HN 0.752 nan 8.210 nan 0.000 0.421 125 G N 2.601 111.481 108.800 0.132 0.000 2.441 125 G HA2 0.717 4.680 3.960 0.005 0.000 0.334 125 G HA3 0.717 4.680 3.960 0.005 0.000 0.334 125 G C -0.739 174.237 174.900 0.127 0.000 1.161 125 G CA -0.396 44.779 45.100 0.124 0.000 0.935 125 G HN 0.666 nan 8.290 nan 0.000 0.488 126 S N -0.825 114.944 115.700 0.116 0.000 2.632 126 S HA 0.397 4.870 4.470 0.005 0.000 0.289 126 S C 0.391 175.026 174.600 0.058 0.000 1.115 126 S CA -0.653 57.613 58.200 0.110 0.000 0.889 126 S CB 2.224 65.543 63.200 0.198 0.000 1.116 126 S HN 0.574 nan 8.310 nan 0.000 0.486 127 E N 0.290 120.514 120.200 0.040 0.000 2.478 127 E HA 0.024 4.376 4.350 0.005 0.000 0.198 127 E C 0.568 177.180 176.600 0.021 0.000 1.046 127 E CA 0.434 56.848 56.400 0.023 0.000 0.870 127 E CB -0.026 29.677 29.700 0.005 0.000 0.818 127 E HN 0.499 nan 8.360 nan 0.000 0.527 128 K N 0.111 120.528 120.400 0.029 0.000 2.446 128 K HA 0.263 4.586 4.320 0.005 0.000 0.203 128 K C 0.316 176.920 176.600 0.007 0.000 1.027 128 K CA 0.289 56.589 56.287 0.021 0.000 1.166 128 K CB 0.922 33.441 32.500 0.032 0.000 0.869 128 K HN 0.046 nan 8.250 nan 0.000 0.504 129 A N 1.432 124.255 122.820 0.005 0.000 2.869 129 A HA -0.174 4.149 4.320 0.005 0.000 0.280 129 A C -0.167 177.393 177.584 -0.040 0.000 1.458 129 A CA 0.924 52.955 52.037 -0.010 0.000 0.776 129 A CB -1.275 17.719 19.000 -0.010 0.000 1.028 129 A HN 0.352 nan 8.150 nan 0.000 0.547 130 Q N -0.759 119.004 119.800 -0.063 0.000 2.306 130 Q HA 0.665 5.008 4.340 0.005 0.000 0.265 130 Q C -0.381 175.507 176.000 -0.187 0.000 1.022 130 Q CA -0.523 55.162 55.803 -0.196 0.000 0.853 130 Q CB 2.195 30.704 28.738 -0.381 0.000 1.327 130 Q HN 0.562 nan 8.270 nan 0.000 0.449 131 V N 2.927 122.727 119.914 -0.190 0.000 2.448 131 V HA 0.399 4.522 4.120 0.005 0.000 0.295 131 V C -1.143 174.856 176.094 -0.158 0.000 1.025 131 V CA -0.734 61.535 62.300 -0.052 0.000 0.859 131 V CB 0.915 32.818 31.823 0.132 0.000 0.988 131 V HN 0.598 nan 8.190 nan 0.000 0.431 132 Y N 2.397 122.669 120.300 -0.046 0.000 2.387 132 Y HA 0.756 5.308 4.550 0.004 0.000 0.336 132 Y C 0.426 176.038 175.900 -0.480 0.000 1.067 132 Y CA -0.721 57.252 58.100 -0.213 0.000 1.114 132 Y CB 1.927 40.291 38.460 -0.159 0.000 1.208 132 Y HN 0.673 nan 8.280 nan 0.000 0.458 133 A N 4.789 127.155 122.820 -0.756 0.000 2.311 133 A HA 0.763 5.086 4.320 0.005 0.000 0.306 133 A C -1.211 175.861 177.584 -0.853 0.000 1.189 133 A CA -0.649 50.700 52.037 -1.148 0.000 0.791 133 A CB 0.342 17.985 19.000 -2.262 0.000 1.172 133 A HN 0.779 nan 8.150 nan 0.000 0.481 134 L N 2.294 123.130 121.223 -0.645 0.000 2.331 134 L HA 0.423 4.766 4.340 0.005 0.000 0.275 134 L C -0.140 176.491 176.870 -0.397 0.000 1.022 134 L CA -1.153 53.408 54.840 -0.465 0.000 0.812 134 L CB 1.401 43.255 42.059 -0.341 0.000 1.257 134 L HN 0.618 nan 8.230 nan 0.000 0.435 135 N N 0.855 119.362 118.700 -0.322 0.000 2.497 135 N HA 0.028 4.770 4.740 0.005 0.000 0.268 135 N C 1.121 176.545 175.510 -0.143 0.000 1.171 135 N CA 0.095 53.048 53.050 -0.162 0.000 0.948 135 N CB 1.669 40.066 38.487 -0.150 0.000 1.069 135 N HN 0.716 nan 8.380 nan 0.000 0.460 136 T N -1.347 113.218 114.554 0.018 0.000 2.881 136 T HA -0.194 4.159 4.350 0.005 0.000 0.270 136 T C 1.945 176.889 174.700 0.406 0.000 1.068 136 T CA 1.481 63.741 62.100 0.267 0.000 1.131 136 T CB -0.205 68.757 68.868 0.157 0.000 0.871 136 T HN 0.502 nan 8.240 nan 0.000 0.479 137 S N 2.857 118.638 115.700 0.135 0.000 2.368 137 S HA -0.146 4.326 4.470 0.005 0.000 0.225 137 S C 1.483 176.112 174.600 0.048 0.000 1.030 137 S CA 1.374 59.640 58.200 0.110 0.000 0.999 137 S CB -0.387 62.824 63.200 0.019 0.000 0.844 137 S HN 0.815 nan 8.310 nan 0.000 0.459 138 D N -2.119 118.078 120.400 -0.339 0.000 2.480 138 D HA 0.257 4.900 4.640 0.005 0.000 0.276 138 D C 1.154 176.705 176.300 -1.250 0.000 1.294 138 D CA 0.389 54.044 54.000 -0.576 0.000 0.829 138 D CB -0.369 40.279 40.800 -0.255 0.000 1.242 138 D HN 0.639 nan 8.370 nan 0.000 0.513 139 G N 0.817 108.470 108.800 -1.913 0.000 2.184 139 G HA2 -0.297 3.665 3.960 0.005 0.000 0.264 139 G HA3 -0.297 3.665 3.960 0.005 0.000 0.264 139 G C 0.576 174.956 174.900 -0.866 0.000 0.975 139 G CA 0.768 44.615 45.100 -2.087 0.000 0.642 139 G HN 0.921 nan 8.290 nan 0.000 0.536 140 T N -1.336 112.872 114.554 -0.576 0.000 2.900 140 T HA 0.500 4.853 4.350 0.005 0.000 0.307 140 T C 0.587 175.106 174.700 -0.303 0.000 1.065 140 T CA -0.108 61.789 62.100 -0.338 0.000 1.105 140 T CB 2.171 70.901 68.868 -0.230 0.000 0.979 140 T HN 0.829 nan 8.240 nan 0.000 0.544 141 V N 3.235 123.020 119.914 -0.215 0.000 2.439 141 V HA 0.367 4.490 4.120 0.005 0.000 0.271 141 V C 1.499 177.485 176.094 -0.180 0.000 1.040 141 V CA 0.211 62.395 62.300 -0.193 0.000 1.002 141 V CB -0.350 31.422 31.823 -0.085 0.000 1.000 141 V HN 1.193 nan 8.190 nan 0.000 0.477 142 A N 6.630 129.271 122.820 -0.298 0.000 1.874 142 A HA 0.138 4.461 4.320 0.005 0.000 0.214 142 A C 0.763 178.325 177.584 -0.037 0.000 1.189 142 A CA 0.925 52.826 52.037 -0.227 0.000 0.615 142 A CB 0.205 18.917 19.000 -0.479 0.000 0.830 142 A HN 0.928 nan 8.150 nan 0.000 0.443 143 W N -2.766 118.448 121.300 -0.144 0.000 3.066 143 W HA 0.655 5.318 4.660 0.004 0.000 0.330 143 W C -1.431 175.043 176.519 -0.074 0.000 1.253 143 W CA -0.697 56.596 57.345 -0.087 0.000 1.187 143 W CB 0.712 30.130 29.460 -0.070 0.000 1.434 143 W HN 0.136 nan 8.180 nan 0.000 0.572 144 Q N 1.508 121.513 119.800 0.342 0.000 2.305 144 Q HA 0.545 4.887 4.340 0.005 0.000 0.271 144 Q C -1.574 174.515 176.000 0.149 0.000 1.046 144 Q CA -0.126 55.764 55.803 0.145 0.000 0.798 144 Q CB 2.783 31.495 28.738 -0.043 0.000 1.286 144 Q HN 0.426 nan 8.270 nan 0.000 0.435 145 T N 3.292 117.919 114.554 0.121 0.000 2.861 145 T HA 0.318 4.671 4.350 0.005 0.000 0.287 145 T C -1.057 173.614 174.700 -0.049 0.000 1.003 145 T CA -0.722 61.393 62.100 0.026 0.000 0.977 145 T CB 1.390 70.258 68.868 -0.000 0.000 0.996 145 T HN 0.285 nan 8.240 nan 0.000 0.448 146 K N 3.768 124.131 120.400 -0.060 0.000 2.316 146 K HA 0.405 4.728 4.320 0.005 0.000 0.289 146 K C 0.032 176.603 176.600 -0.049 0.000 1.070 146 K CA -0.222 56.029 56.287 -0.060 0.000 0.928 146 K CB 0.285 32.755 32.500 -0.050 0.000 1.039 146 K HN 0.572 nan 8.250 nan 0.000 0.480 147 V N 0.670 120.560 119.914 -0.040 0.000 3.211 147 V HA 0.527 4.650 4.120 0.005 0.000 0.319 147 V C 1.261 177.343 176.094 -0.020 0.000 1.096 147 V CA -0.167 62.114 62.300 -0.032 0.000 1.029 147 V CB 1.092 32.901 31.823 -0.023 0.000 1.137 147 V HN 0.649 nan 8.190 nan 0.000 0.453 148 A N 0.320 123.133 122.820 -0.011 0.000 2.121 148 A HA 0.513 4.836 4.320 0.005 0.000 0.218 148 A C 1.210 178.796 177.584 0.002 0.000 1.154 148 A CA 1.452 53.489 52.037 -0.001 0.000 0.679 148 A CB -0.919 18.087 19.000 0.011 0.000 0.795 148 A HN 1.886 nan 8.150 nan 0.000 0.458 149 G N -1.618 107.183 108.800 0.001 0.000 2.606 149 G HA2 0.466 4.429 3.960 0.005 0.000 0.300 149 G HA3 0.466 4.429 3.960 0.005 0.000 0.300 149 G C -1.396 173.504 174.900 -0.001 0.000 1.360 149 G CA -0.818 44.282 45.100 0.000 0.000 0.783 149 G HN 0.183 nan 8.290 nan 0.000 0.484 150 E N -0.197 120.002 120.200 -0.000 0.000 2.502 150 E HA 0.348 4.701 4.350 0.005 0.000 0.261 150 E C 0.203 176.806 176.600 0.005 0.000 0.974 150 E CA 0.501 56.905 56.400 0.006 0.000 0.936 150 E CB 1.002 30.709 29.700 0.011 0.000 0.926 150 E HN 0.611 nan 8.360 nan 0.000 0.459 151 A N 4.838 127.670 122.820 0.019 0.000 2.838 151 A HA 0.234 4.557 4.320 0.005 0.000 0.337 151 A C 0.561 178.169 177.584 0.041 0.000 1.383 151 A CA -0.422 51.631 52.037 0.027 0.000 0.985 151 A CB -0.224 18.799 19.000 0.037 0.000 1.157 151 A HN 0.646 nan 8.150 nan 0.000 0.497 152 L N 0.322 121.566 121.223 0.035 0.000 2.567 152 L HA 0.128 4.471 4.340 0.005 0.000 0.225 152 L C 0.570 177.486 176.870 0.076 0.000 1.119 152 L CA 0.351 55.227 54.840 0.060 0.000 0.871 152 L CB 0.103 42.204 42.059 0.070 0.000 1.036 152 L HN 0.482 nan 8.230 nan 0.000 0.459 153 S N 0.085 115.827 115.700 0.069 0.000 2.568 153 S HA 0.419 4.892 4.470 0.005 0.000 0.302 153 S C -0.190 174.469 174.600 0.099 0.000 1.082 153 S CA -0.830 57.426 58.200 0.095 0.000 1.009 153 S CB 1.776 65.035 63.200 0.098 0.000 1.069 153 S HN 0.235 nan 8.310 nan 0.000 0.500 154 R N 0.839 121.414 120.500 0.125 0.000 2.570 154 R HA 0.181 4.524 4.340 0.005 0.000 0.277 154 R C -2.939 173.412 176.300 0.085 0.000 1.039 154 R CA -0.904 55.266 56.100 0.118 0.000 1.065 154 R CB -0.860 29.549 30.300 0.183 0.000 0.964 154 R HN 0.172 nan 8.270 nan 0.000 0.428 155 P HA -0.032 nan 4.420 nan 0.000 0.266 155 P C -0.944 176.365 177.300 0.015 0.000 1.195 155 P CA -0.175 62.937 63.100 0.021 0.000 0.768 155 P CB 0.774 32.477 31.700 0.007 0.000 0.838 156 V N 4.219 124.121 119.914 -0.019 0.000 2.444 156 V HA 0.253 4.376 4.120 0.005 0.000 0.294 156 V C -0.075 175.989 176.094 -0.049 0.000 1.022 156 V CA -0.626 61.669 62.300 -0.008 0.000 0.850 156 V CB 2.177 34.008 31.823 0.012 0.000 0.992 156 V HN 0.193 nan 8.190 nan 0.000 0.426 157 V N 3.844 123.740 119.914 -0.030 0.000 2.398 157 V HA 0.733 4.855 4.120 0.005 0.000 0.286 157 V C 0.078 176.171 176.094 -0.001 0.000 1.026 157 V CA -0.066 62.209 62.300 -0.043 0.000 0.868 157 V CB 1.622 33.440 31.823 -0.007 0.000 0.982 157 V HN 0.875 nan 8.190 nan 0.000 0.443 158 S N 2.941 118.639 115.700 -0.004 0.000 2.566 158 S HA 0.460 4.933 4.470 0.005 0.000 0.273 158 S C -0.956 173.661 174.600 0.029 0.000 1.157 158 S CA -0.558 57.654 58.200 0.021 0.000 0.938 158 S CB 1.046 64.261 63.200 0.025 0.000 1.087 158 S HN 0.880 nan 8.310 nan 0.000 0.474 159 D N 2.751 123.175 120.400 0.040 0.000 2.705 159 D HA -0.137 4.505 4.640 0.005 0.000 0.240 159 D C 0.710 177.033 176.300 0.038 0.000 1.137 159 D CA 1.853 55.881 54.000 0.046 0.000 0.677 159 D CB -1.563 39.274 40.800 0.061 0.000 1.049 159 D HN 1.512 nan 8.370 nan 0.000 0.427 160 G N 0.122 108.944 108.800 0.036 0.000 2.369 160 G HA2 -0.141 3.822 3.960 0.005 0.000 0.286 160 G HA3 -0.141 3.822 3.960 0.005 0.000 0.286 160 G C 0.052 174.954 174.900 0.004 0.000 0.938 160 G CA 0.687 45.807 45.100 0.033 0.000 1.271 160 G HN 0.573 nan 8.290 nan 0.000 0.488 161 L N -0.832 120.378 121.223 -0.022 0.000 2.705 161 L HA 0.303 4.646 4.340 0.005 0.000 0.260 161 L C -0.270 176.518 176.870 -0.136 0.000 0.921 161 L CA -1.137 53.647 54.840 -0.093 0.000 0.948 161 L CB 2.292 44.295 42.059 -0.094 0.000 1.427 161 L HN -0.016 nan 8.230 nan 0.000 0.432 162 V N 4.362 124.158 119.914 -0.197 0.000 2.333 162 V HA 0.367 4.490 4.120 0.005 0.000 0.274 162 V C 0.198 176.159 176.094 -0.221 0.000 1.028 162 V CA -0.370 61.779 62.300 -0.252 0.000 0.851 162 V CB 1.332 32.942 31.823 -0.354 0.000 1.000 162 V HN 0.461 nan 8.190 nan 0.000 0.456 163 L N 6.115 127.234 121.223 -0.173 0.000 2.319 163 L HA 0.484 4.827 4.340 0.005 0.000 0.280 163 L C -0.443 176.379 176.870 -0.080 0.000 1.099 163 L CA -0.150 54.599 54.840 -0.151 0.000 0.828 163 L CB 0.805 42.817 42.059 -0.079 0.000 1.150 163 L HN 0.407 nan 8.230 nan 0.000 0.442 164 I N 3.232 123.761 120.570 -0.069 0.000 2.439 164 I HA 0.203 4.376 4.170 0.005 0.000 0.285 164 I C -0.182 175.988 176.117 0.088 0.000 1.021 164 I CA -0.277 61.028 61.300 0.007 0.000 1.091 164 I CB 1.477 39.469 38.000 -0.013 0.000 1.242 164 I HN 0.657 nan 8.210 nan 0.000 0.439 165 H N 5.675 124.747 119.070 0.004 0.000 2.640 165 H HA 0.353 4.912 4.556 0.005 0.000 0.297 165 H C -0.063 175.282 175.328 0.028 0.000 1.073 165 H CA -0.371 55.691 56.048 0.023 0.000 1.305 165 H CB 1.000 30.783 29.762 0.036 0.000 1.404 165 H HN 0.695 nan 8.280 nan 0.000 0.459 166 T N 1.303 115.885 114.554 0.046 0.000 2.899 166 T HA 0.025 4.377 4.350 0.005 0.000 0.284 166 T C 1.537 176.133 174.700 -0.172 0.000 1.004 166 T CA -0.355 61.716 62.100 -0.049 0.000 1.043 166 T CB 1.446 70.317 68.868 0.006 0.000 1.013 166 T HN 0.614 nan 8.240 nan 0.000 0.518 167 S N 0.803 116.433 115.700 -0.117 0.000 2.595 167 S HA -0.057 4.416 4.470 0.005 0.000 0.235 167 S C 1.096 175.652 174.600 -0.074 0.000 0.974 167 S CA 0.203 58.332 58.200 -0.117 0.000 0.942 167 S CB -0.631 62.538 63.200 -0.052 0.000 0.766 167 S HN 0.698 nan 8.310 nan 0.000 0.536 168 N N 1.196 119.870 118.700 -0.044 0.000 2.270 168 N HA 0.254 4.996 4.740 0.005 0.000 0.198 168 N C 1.075 176.601 175.510 0.027 0.000 1.117 168 N CA 0.628 53.676 53.050 -0.004 0.000 0.845 168 N CB 0.428 38.920 38.487 0.008 0.000 0.980 168 N HN 0.632 nan 8.380 nan 0.000 0.486 169 G N 0.594 109.421 108.800 0.045 0.000 2.137 169 G HA2 -0.277 3.686 3.960 0.005 0.000 0.237 169 G HA3 -0.277 3.686 3.960 0.005 0.000 0.237 169 G C 0.003 175.008 174.900 0.175 0.000 1.002 169 G CA -0.039 45.147 45.100 0.144 0.000 0.702 169 G HN 0.393 nan 8.290 nan 0.000 0.515 170 Q N -0.818 119.088 119.800 0.177 0.000 2.282 170 Q HA 0.768 5.110 4.340 0.005 0.000 0.260 170 Q C -0.479 175.657 176.000 0.228 0.000 0.964 170 Q CA -0.825 55.073 55.803 0.158 0.000 0.880 170 Q CB 1.532 30.326 28.738 0.093 0.000 1.286 170 Q HN 0.415 nan 8.270 nan 0.000 0.445 171 L N 3.252 124.573 121.223 0.163 0.000 2.298 171 L HA 0.440 4.783 4.340 0.005 0.000 0.284 171 L C -1.318 175.617 176.870 0.108 0.000 1.013 171 L CA 0.224 55.147 54.840 0.138 0.000 0.824 171 L CB 1.367 43.497 42.059 0.119 0.000 1.221 171 L HN 0.654 nan 8.230 nan 0.000 0.418 172 Q N 3.706 123.483 119.800 -0.038 0.000 2.345 172 Q HA 0.835 5.177 4.340 0.005 0.000 0.268 172 Q C -1.072 174.638 176.000 -0.483 0.000 1.054 172 Q CA -0.978 54.702 55.803 -0.205 0.000 0.835 172 Q CB 2.311 30.976 28.738 -0.123 0.000 1.339 172 Q HN 0.781 nan 8.270 nan 0.000 0.447 173 A N 2.539 124.845 122.820 -0.856 0.000 2.304 173 A HA 0.617 4.939 4.320 0.005 0.000 0.314 173 A C -1.279 175.951 177.584 -0.591 0.000 1.187 173 A CA -0.495 50.986 52.037 -0.927 0.000 0.810 173 A CB 0.466 18.415 19.000 -1.752 0.000 1.183 173 A HN 0.470 nan 8.150 nan 0.000 0.487 174 L N 2.410 123.395 121.223 -0.397 0.000 2.325 174 L HA 0.373 4.715 4.340 0.005 0.000 0.278 174 L C 0.089 176.779 176.870 -0.300 0.000 1.023 174 L CA -0.549 54.081 54.840 -0.351 0.000 0.811 174 L CB 1.164 43.033 42.059 -0.317 0.000 1.249 174 L HN 0.615 nan 8.230 nan 0.000 0.431 175 N N 2.255 120.764 118.700 -0.317 0.000 2.483 175 N HA 0.014 4.756 4.740 0.005 0.000 0.264 175 N C 0.900 176.345 175.510 -0.108 0.000 1.197 175 N CA 0.003 52.932 53.050 -0.201 0.000 0.927 175 N CB 1.065 39.434 38.487 -0.197 0.000 1.065 175 N HN 0.609 nan 8.380 nan 0.000 0.461 176 E N 1.562 121.817 120.200 0.092 0.000 2.160 176 E HA -0.211 4.142 4.350 0.005 0.000 0.195 176 E C 1.392 178.339 176.600 0.579 0.000 0.991 176 E CA 1.288 57.932 56.400 0.407 0.000 0.810 176 E CB 0.107 29.994 29.700 0.311 0.000 0.742 176 E HN 0.690 nan 8.360 nan 0.000 0.466 177 A N 1.869 124.843 122.820 0.257 0.000 1.872 177 A HA -0.162 4.160 4.320 0.005 0.000 0.214 177 A C 1.606 179.303 177.584 0.188 0.000 1.187 177 A CA 1.866 54.059 52.037 0.259 0.000 0.614 177 A CB -0.023 19.041 19.000 0.106 0.000 0.826 177 A HN 0.310 nan 8.150 nan 0.000 0.442 178 D N -4.378 115.900 120.400 -0.203 0.000 2.520 178 D HA 0.293 4.936 4.640 0.005 0.000 0.223 178 D C 1.041 176.703 176.300 -1.063 0.000 1.186 178 D CA 0.872 54.632 54.000 -0.401 0.000 0.821 178 D CB -0.461 40.222 40.800 -0.195 0.000 1.072 178 D HN 0.833 nan 8.370 nan 0.000 0.518 179 G N 0.274 108.070 108.800 -1.674 0.000 2.168 179 G HA2 -0.165 3.798 3.960 0.005 0.000 0.263 179 G HA3 -0.165 3.798 3.960 0.005 0.000 0.263 179 G C 0.594 174.928 174.900 -0.944 0.000 0.977 179 G CA 0.234 44.000 45.100 -2.224 0.000 0.659 179 G HN 0.882 nan 8.290 nan 0.000 0.533 180 A N -0.299 122.167 122.820 -0.590 0.000 2.462 180 A HA 0.606 4.929 4.320 0.005 0.000 0.243 180 A C 0.801 178.198 177.584 -0.312 0.000 1.076 180 A CA 0.328 52.157 52.037 -0.348 0.000 0.773 180 A CB 0.812 19.670 19.000 -0.238 0.000 1.010 180 A HN 1.161 nan 8.150 nan 0.000 0.493 181 V N 4.022 123.796 119.914 -0.234 0.000 2.415 181 V HA 0.022 4.144 4.120 0.005 0.000 0.267 181 V C 1.537 177.527 176.094 -0.173 0.000 1.042 181 V CA 0.388 62.560 62.300 -0.215 0.000 1.000 181 V CB 0.484 32.217 31.823 -0.151 0.000 1.015 181 V HN 1.118 nan 8.190 nan 0.000 0.478 182 K N 5.845 126.107 120.400 -0.231 0.000 2.076 182 K HA 0.032 4.354 4.320 0.005 0.000 0.204 182 K C 0.324 176.944 176.600 0.034 0.000 1.051 182 K CA 0.809 57.019 56.287 -0.128 0.000 0.949 182 K CB 0.385 32.785 32.500 -0.166 0.000 0.726 182 K HN 0.814 nan 8.250 nan 0.000 0.443 183 W N -0.855 120.412 121.300 -0.054 0.000 3.146 183 W HA 0.399 5.061 4.660 0.004 0.000 0.319 183 W C -1.820 174.674 176.519 -0.041 0.000 1.258 183 W CA -0.878 56.440 57.345 -0.045 0.000 1.189 183 W CB 0.678 30.113 29.460 -0.042 0.000 1.412 183 W HN -0.367 nan 8.180 nan 0.000 0.567 184 T N 1.650 116.444 114.554 0.401 0.000 2.916 184 T HA 0.512 4.865 4.350 0.005 0.000 0.298 184 T C -1.061 173.808 174.700 0.282 0.000 1.031 184 T CA -0.447 61.819 62.100 0.277 0.000 0.993 184 T CB 2.445 71.382 68.868 0.115 0.000 1.045 184 T HN 0.336 nan 8.240 nan 0.000 0.454 185 V N 3.403 123.475 119.914 0.265 0.000 2.540 185 V HA 0.435 4.558 4.120 0.005 0.000 0.302 185 V C -0.067 176.081 176.094 0.090 0.000 1.035 185 V CA -1.067 61.312 62.300 0.132 0.000 0.873 185 V CB 1.990 33.864 31.823 0.085 0.000 0.992 185 V HN 0.799 nan 8.190 nan 0.000 0.428 186 N N 4.461 123.192 118.700 0.051 0.000 2.401 186 N HA 0.437 5.179 4.740 0.005 0.000 0.255 186 N C -0.739 174.792 175.510 0.035 0.000 1.110 186 N CA -0.084 52.994 53.050 0.046 0.000 0.949 186 N CB 1.073 39.580 38.487 0.033 0.000 1.110 186 N HN 0.508 nan 8.380 nan 0.000 0.490 187 L N 1.029 122.284 121.223 0.053 0.000 2.397 187 L HA 0.344 4.687 4.340 0.005 0.000 0.266 187 L C 1.094 178.002 176.870 0.063 0.000 1.040 187 L CA -1.125 53.746 54.840 0.052 0.000 0.800 187 L CB 0.556 42.654 42.059 0.065 0.000 1.324 187 L HN 0.512 nan 8.230 nan 0.000 0.469 188 D N 0.765 121.202 120.400 0.063 0.000 2.352 188 D HA 0.030 4.673 4.640 0.005 0.000 0.238 188 D C 0.075 176.403 176.300 0.046 0.000 1.286 188 D CA -0.397 53.633 54.000 0.049 0.000 0.923 188 D CB 0.588 41.417 40.800 0.047 0.000 1.146 188 D HN 0.439 nan 8.370 nan 0.000 0.471 189 M N -1.727 117.891 119.600 0.030 0.000 2.228 189 M HA 0.116 4.599 4.480 0.005 0.000 0.303 189 M C -1.853 174.455 176.300 0.014 0.000 1.099 189 M CA -0.923 54.390 55.300 0.021 0.000 1.171 189 M CB -0.553 32.056 32.600 0.014 0.000 1.412 189 M HN 0.198 nan 8.290 nan 0.000 0.447 190 P HA 0.072 nan 4.420 nan 0.000 0.256 190 P C 0.856 178.150 177.300 -0.010 0.000 1.384 190 P CA 0.320 63.420 63.100 -0.001 0.000 0.879 190 P CB -0.264 31.436 31.700 0.001 0.000 1.403 191 S N -0.936 114.756 115.700 -0.012 0.000 2.595 191 S HA 0.010 4.483 4.470 0.005 0.000 0.235 191 S C 0.835 175.418 174.600 -0.030 0.000 0.974 191 S CA 0.220 58.410 58.200 -0.017 0.000 0.942 191 S CB -0.550 62.641 63.200 -0.014 0.000 0.766 191 S HN 0.021 nan 8.310 nan 0.000 0.536 192 L N 0.917 122.115 121.223 -0.042 0.000 2.303 192 L HA 0.534 4.877 4.340 0.005 0.000 0.266 192 L C -0.359 176.480 176.870 -0.051 0.000 1.011 192 L CA -0.445 54.358 54.840 -0.061 0.000 0.818 192 L CB 1.786 43.782 42.059 -0.106 0.000 1.326 192 L HN 0.088 nan 8.230 nan 0.000 0.435 193 S N 2.235 117.902 115.700 -0.053 0.000 2.060 193 S HA 0.367 4.840 4.470 0.005 0.000 0.156 193 S C -0.386 174.181 174.600 -0.055 0.000 1.690 193 S CA -0.485 57.690 58.200 -0.042 0.000 1.238 193 S CB 0.155 63.339 63.200 -0.027 0.000 1.150 193 S HN 0.234 nan 8.310 nan 0.000 0.437 194 L N 2.618 123.806 121.223 -0.059 0.000 2.369 194 L HA 0.325 4.668 4.340 0.005 0.000 0.279 194 L C 0.889 177.721 176.870 -0.063 0.000 1.108 194 L CA 0.293 55.101 54.840 -0.053 0.000 0.852 194 L CB -0.026 42.015 42.059 -0.030 0.000 1.169 194 L HN 0.373 nan 8.230 nan 0.000 0.452 195 R N 2.148 122.576 120.500 -0.120 0.000 2.590 195 R HA 0.520 4.862 4.340 0.005 0.000 0.274 195 R C 0.113 176.325 176.300 -0.146 0.000 1.061 195 R CA 0.733 56.672 56.100 -0.268 0.000 1.081 195 R CB 0.444 30.491 30.300 -0.421 0.000 0.984 195 R HN 0.865 nan 8.270 nan 0.000 0.448 196 G N 2.182 110.939 108.800 -0.072 0.000 2.653 196 G HA2 -0.128 3.835 3.960 0.005 0.000 0.656 196 G HA3 -0.128 3.835 3.960 0.005 0.000 0.656 196 G C -1.102 173.902 174.900 0.173 0.000 1.419 196 G CA -0.918 44.256 45.100 0.123 0.000 0.862 196 G HN 0.632 nan 8.290 nan 0.000 0.639 197 E N -0.011 120.313 120.200 0.206 0.000 2.404 197 E HA 0.537 4.889 4.350 0.005 0.000 0.261 197 E C 0.250 176.931 176.600 0.134 0.000 1.074 197 E CA 0.221 56.717 56.400 0.159 0.000 0.917 197 E CB 0.750 30.532 29.700 0.136 0.000 0.965 197 E HN 0.637 nan 8.360 nan 0.000 0.433 198 S N 1.963 117.741 115.700 0.130 0.000 2.440 198 S HA 0.442 4.914 4.470 0.005 0.000 0.142 198 S C -0.937 173.816 174.600 0.256 0.000 1.578 198 S CA -0.310 58.003 58.200 0.187 0.000 1.260 198 S CB 0.199 63.511 63.200 0.188 0.000 1.407 198 S HN 0.613 nan 8.310 nan 0.000 0.392 199 A N 3.999 126.922 122.820 0.172 0.000 2.322 199 A HA 0.778 5.100 4.320 0.005 0.000 0.269 199 A C -2.399 175.258 177.584 0.122 0.000 1.094 199 A CA -1.340 50.787 52.037 0.151 0.000 0.807 199 A CB 0.047 19.108 19.000 0.103 0.000 1.047 199 A HN 0.522 nan 8.150 nan 0.000 0.487 200 P HA 0.322 nan 4.420 nan 0.000 0.274 200 P C -0.124 177.193 177.300 0.027 0.000 1.256 200 P CA 0.024 63.138 63.100 0.022 0.000 0.795 200 P CB 1.014 32.714 31.700 0.001 0.000 1.038 201 T N -1.204 113.357 114.554 0.013 0.000 2.887 201 T HA 0.649 5.002 4.350 0.005 0.000 0.292 201 T C -1.065 173.636 174.700 0.000 0.000 1.087 201 T CA -0.399 61.708 62.100 0.013 0.000 1.009 201 T CB 1.043 69.924 68.868 0.022 0.000 1.203 201 T HN 0.613 nan 8.240 nan 0.000 0.518 202 T N -0.388 114.162 114.554 -0.008 0.000 2.893 202 T HA 0.850 5.203 4.350 0.005 0.000 0.291 202 T C -0.998 173.669 174.700 -0.054 0.000 1.028 202 T CA -0.786 61.305 62.100 -0.015 0.000 0.995 202 T CB 1.552 70.421 68.868 0.000 0.000 1.051 202 T HN 1.000 nan 8.240 nan 0.000 0.470 203 A N 2.091 124.877 122.820 -0.056 0.000 2.456 203 A HA 0.649 4.971 4.320 0.005 0.000 0.288 203 A C -0.400 177.173 177.584 -0.018 0.000 1.042 203 A CA -0.871 51.074 52.037 -0.155 0.000 0.738 203 A CB 0.194 19.119 19.000 -0.124 0.000 1.266 203 A HN 1.035 nan 8.150 nan 0.000 0.407 204 F N 1.144 121.117 119.950 0.039 0.000 2.907 204 F HA -0.187 4.343 4.527 0.005 0.000 0.244 204 F C 1.626 177.441 175.800 0.026 0.000 1.007 204 F CA 2.151 60.172 58.000 0.034 0.000 0.872 204 F CB -1.339 37.683 39.000 0.037 0.000 0.767 204 F HN 2.049 nan 8.300 nan 0.000 0.837 205 G N -1.983 106.921 108.800 0.175 0.000 2.213 205 G HA2 0.167 4.129 3.960 0.005 0.000 0.236 205 G HA3 0.167 4.129 3.960 0.005 0.000 0.236 205 G C 0.174 175.112 174.900 0.062 0.000 0.991 205 G CA -0.111 45.054 45.100 0.108 0.000 0.629 205 G HN 1.630 nan 8.290 nan 0.000 0.517 206 A N -0.218 122.632 122.820 0.050 0.000 2.355 206 A HA 1.016 5.338 4.320 0.005 0.000 0.324 206 A C 0.230 177.808 177.584 -0.010 0.000 1.117 206 A CA 0.602 52.635 52.037 -0.007 0.000 0.785 206 A CB 1.573 20.552 19.000 -0.036 0.000 1.254 206 A HN 2.002 nan 8.150 nan 0.000 0.453 207 A N 0.888 123.693 122.820 -0.025 0.000 2.306 207 A HA 0.666 4.988 4.320 0.005 0.000 0.314 207 A C -0.570 176.948 177.584 -0.111 0.000 1.164 207 A CA -0.378 51.647 52.037 -0.021 0.000 0.822 207 A CB 0.619 19.654 19.000 0.060 0.000 1.130 207 A HN 1.200 nan 8.150 nan 0.000 0.496 208 V N 2.347 122.204 119.914 -0.094 0.000 2.588 208 V HA 0.632 4.755 4.120 0.005 0.000 0.304 208 V C -0.564 175.473 176.094 -0.095 0.000 1.042 208 V CA -0.538 61.677 62.300 -0.140 0.000 0.877 208 V CB 1.391 33.174 31.823 -0.067 0.000 0.996 208 V HN 0.862 nan 8.190 nan 0.000 0.425 209 V N 3.849 123.683 119.914 -0.133 0.000 2.841 209 V HA 0.936 5.058 4.120 0.005 0.000 0.310 209 V C 0.394 176.450 176.094 -0.065 0.000 1.090 209 V CA 0.362 62.582 62.300 -0.133 0.000 0.930 209 V CB 2.111 33.750 31.823 -0.307 0.000 1.014 209 V HN 0.961 nan 8.190 nan 0.000 0.425 210 G N 3.198 112.014 108.800 0.025 0.000 2.543 210 G HA2 0.865 4.828 3.960 0.005 0.000 0.267 210 G HA3 0.865 4.828 3.960 0.005 0.000 0.267 210 G C 0.099 175.098 174.900 0.164 0.000 1.406 210 G CA -0.120 45.042 45.100 0.103 0.000 1.048 210 G HN 1.612 nan 8.290 nan 0.000 0.548 211 G N -2.177 106.747 108.800 0.206 0.000 2.490 211 G HA2 0.421 4.384 3.960 0.005 0.000 0.308 211 G HA3 0.421 4.384 3.960 0.005 0.000 0.308 211 G C -0.796 174.226 174.900 0.204 0.000 1.286 211 G CA -0.005 45.238 45.100 0.238 0.000 0.825 211 G HN 0.287 nan 8.290 nan 0.000 0.479 212 D N -0.323 120.164 120.400 0.146 0.000 2.423 212 D HA 0.065 4.708 4.640 0.005 0.000 0.212 212 D C 1.882 178.205 176.300 0.039 0.000 1.060 212 D CA 0.498 54.539 54.000 0.070 0.000 0.872 212 D CB 0.200 40.983 40.800 -0.029 0.000 1.012 212 D HN 0.359 nan 8.370 nan 0.000 0.503 213 N N 0.519 119.279 118.700 0.101 0.000 2.461 213 N HA 0.028 4.771 4.740 0.005 0.000 0.188 213 N C 1.388 177.036 175.510 0.231 0.000 1.134 213 N CA 0.967 54.084 53.050 0.112 0.000 0.878 213 N CB -0.001 38.534 38.487 0.080 0.000 0.972 213 N HN 0.117 nan 8.380 nan 0.000 0.456 214 G N -0.313 108.677 108.800 0.316 0.000 2.141 214 G HA2 -0.284 3.679 3.960 0.005 0.000 0.242 214 G HA3 -0.284 3.679 3.960 0.005 0.000 0.242 214 G C -0.214 174.770 174.900 0.139 0.000 0.982 214 G CA -0.110 45.145 45.100 0.260 0.000 0.662 214 G HN 0.476 nan 8.290 nan 0.000 0.527 215 R N -0.413 120.168 120.500 0.135 0.000 2.460 215 R HA 0.599 4.942 4.340 0.005 0.000 0.303 215 R C -0.258 176.108 176.300 0.110 0.000 0.968 215 R CA -0.693 55.474 56.100 0.111 0.000 0.889 215 R CB 2.191 32.549 30.300 0.096 0.000 1.123 215 R HN 0.064 nan 8.270 nan 0.000 0.455 216 V N 2.212 122.207 119.914 0.135 0.000 2.472 216 V HA 0.333 4.456 4.120 0.005 0.000 0.290 216 V C -0.178 175.977 176.094 0.102 0.000 1.037 216 V CA -0.338 62.045 62.300 0.138 0.000 0.908 216 V CB 1.776 33.732 31.823 0.222 0.000 0.985 216 V HN 0.784 nan 8.190 nan 0.000 0.454 217 S N 2.766 118.399 115.700 -0.111 0.000 2.536 217 S HA 0.859 5.332 4.470 0.005 0.000 0.298 217 S C -0.274 173.933 174.600 -0.654 0.000 1.083 217 S CA -0.570 57.436 58.200 -0.325 0.000 0.995 217 S CB 1.940 65.023 63.200 -0.196 0.000 1.058 217 S HN 1.051 nan 8.310 nan 0.000 0.488 218 A N 1.824 123.998 122.820 -1.076 0.000 2.331 218 A HA 0.853 5.176 4.320 0.005 0.000 0.320 218 A C -0.361 176.869 177.584 -0.591 0.000 1.138 218 A CA -0.816 50.636 52.037 -0.974 0.000 0.790 218 A CB 0.705 18.742 19.000 -1.604 0.000 1.206 218 A HN 1.219 nan 8.150 nan 0.000 0.470 219 V N 0.891 120.577 119.914 -0.379 0.000 3.007 219 V HA 0.691 4.814 4.120 0.005 0.000 0.311 219 V C -0.536 175.404 176.094 -0.256 0.000 1.120 219 V CA -1.009 61.101 62.300 -0.317 0.000 0.980 219 V CB 1.596 33.224 31.823 -0.325 0.000 1.033 219 V HN 0.847 nan 8.190 nan 0.000 0.429 220 L N 3.876 124.935 121.223 -0.274 0.000 2.349 220 L HA 0.299 4.642 4.340 0.005 0.000 0.275 220 L C 1.414 178.160 176.870 -0.207 0.000 1.115 220 L CA -0.621 54.104 54.840 -0.192 0.000 0.820 220 L CB 1.707 43.664 42.059 -0.169 0.000 1.135 220 L HN 0.804 nan 8.230 nan 0.000 0.445 221 M N 1.508 121.096 119.600 -0.021 0.000 2.296 221 M HA -0.117 4.365 4.480 0.005 0.000 0.265 221 M C 1.681 178.100 176.300 0.198 0.000 1.064 221 M CA 1.291 56.697 55.300 0.176 0.000 1.109 221 M CB -0.723 31.982 32.600 0.174 0.000 1.396 221 M HN 0.618 nan 8.290 nan 0.000 0.430 222 E N 0.528 120.745 120.200 0.029 0.000 2.021 222 E HA -0.218 4.135 4.350 0.005 0.000 0.200 222 E C 1.118 177.714 176.600 -0.006 0.000 1.015 222 E CA 1.198 57.616 56.400 0.030 0.000 0.824 222 E CB -0.029 29.656 29.700 -0.024 0.000 0.762 222 E HN 0.554 nan 8.360 nan 0.000 0.454 223 Q N -1.735 117.881 119.800 -0.307 0.000 2.064 223 Q HA 0.220 4.563 4.340 0.005 0.000 0.213 223 Q C 0.579 175.917 176.000 -1.103 0.000 0.779 223 Q CA 0.538 56.056 55.803 -0.475 0.000 1.032 223 Q CB 1.769 30.389 28.738 -0.197 0.000 1.203 223 Q HN 0.435 nan 8.270 nan 0.000 0.457 224 G N 1.700 109.528 108.800 -1.620 0.000 2.136 224 G HA2 -0.295 3.668 3.960 0.005 0.000 0.242 224 G HA3 -0.295 3.668 3.960 0.005 0.000 0.242 224 G C -0.147 174.309 174.900 -0.740 0.000 0.989 224 G CA -0.032 44.042 45.100 -1.709 0.000 0.682 224 G HN 0.314 nan 8.290 nan 0.000 0.522 225 Q N -0.196 119.297 119.800 -0.511 0.000 2.255 225 Q HA 0.489 4.831 4.340 0.005 0.000 0.280 225 Q C 0.917 176.757 176.000 -0.267 0.000 1.068 225 Q CA 0.314 55.936 55.803 -0.301 0.000 0.911 225 Q CB 0.731 29.340 28.738 -0.214 0.000 1.157 225 Q HN 0.593 nan 8.270 nan 0.000 0.380 226 M N 3.828 123.303 119.600 -0.209 0.000 2.238 226 M HA 0.073 4.556 4.480 0.005 0.000 0.350 226 M C -0.270 175.942 176.300 -0.147 0.000 1.321 226 M CA 0.460 55.648 55.300 -0.187 0.000 1.097 226 M CB 0.472 32.993 32.600 -0.132 0.000 1.713 226 M HN 0.788 nan 8.290 nan 0.000 0.455 227 I N 4.805 125.259 120.570 -0.193 0.000 2.729 227 I HA 0.175 4.348 4.170 0.005 0.000 0.256 227 I C 0.104 176.254 176.117 0.054 0.000 1.115 227 I CA 0.263 61.501 61.300 -0.104 0.000 1.446 227 I CB 0.159 38.057 38.000 -0.171 0.000 1.176 227 I HN 0.736 nan 8.210 nan 0.000 0.446 228 W N 0.485 121.759 121.300 -0.042 0.000 3.059 228 W HA 0.570 5.232 4.660 0.004 0.000 0.329 228 W C -1.860 174.638 176.519 -0.034 0.000 1.246 228 W CA -0.753 56.570 57.345 -0.037 0.000 1.190 228 W CB 0.917 30.356 29.460 -0.036 0.000 1.423 228 W HN -0.186 nan 8.180 nan 0.000 0.571 229 Q N 1.282 121.340 119.800 0.430 0.000 2.397 229 Q HA 0.409 4.752 4.340 0.005 0.000 0.275 229 Q C -1.504 174.712 176.000 0.359 0.000 1.090 229 Q CA -0.950 55.061 55.803 0.347 0.000 0.809 229 Q CB 3.596 32.417 28.738 0.138 0.000 1.362 229 Q HN 0.383 nan 8.270 nan 0.000 0.431 230 Q N 1.336 121.329 119.800 0.321 0.000 2.331 230 Q HA 0.374 4.716 4.340 0.005 0.000 0.272 230 Q C -1.742 174.317 176.000 0.098 0.000 1.062 230 Q CA -0.574 55.312 55.803 0.138 0.000 0.806 230 Q CB 2.021 30.776 28.738 0.029 0.000 1.312 230 Q HN 0.547 nan 8.270 nan 0.000 0.431 231 R N 3.997 124.525 120.500 0.046 0.000 2.254 231 R HA 0.407 4.749 4.340 0.005 0.000 0.318 231 R C 0.388 176.690 176.300 0.004 0.000 1.031 231 R CA 0.085 56.208 56.100 0.038 0.000 0.905 231 R CB 0.284 30.605 30.300 0.034 0.000 1.050 231 R HN 0.896 nan 8.270 nan 0.000 0.456 232 I N -0.627 119.944 120.570 0.001 0.000 4.227 232 I HA 0.313 4.486 4.170 0.005 0.000 0.334 232 I C -0.031 176.041 176.117 -0.076 0.000 1.341 232 I CA -0.488 60.788 61.300 -0.041 0.000 1.123 232 I CB 1.092 39.066 38.000 -0.044 0.000 1.097 232 I HN 0.250 nan 8.210 nan 0.000 0.399 233 S N 1.387 117.044 115.700 -0.073 0.000 2.690 233 S HA 0.534 5.007 4.470 0.005 0.000 0.285 233 S C -0.394 174.170 174.600 -0.060 0.000 1.135 233 S CA -0.530 57.579 58.200 -0.152 0.000 1.020 233 S CB 0.950 64.075 63.200 -0.125 0.000 1.159 233 S HN 0.521 nan 8.310 nan 0.000 0.534 234 Q N -0.188 119.589 119.800 -0.039 0.000 2.544 234 Q HA 0.804 5.147 4.340 0.005 0.000 0.291 234 Q C -0.845 175.181 176.000 0.043 0.000 1.068 234 Q CA -0.763 55.043 55.803 0.006 0.000 0.785 234 Q CB 1.232 29.966 28.738 -0.006 0.000 1.481 234 Q HN 1.181 nan 8.270 nan 0.000 0.430 246 D N 2.420 122.832 120.400 0.020 0.000 2.896 246 D HA 0.408 5.051 4.640 0.005 0.000 0.240 246 D C -0.696 175.653 176.300 0.082 0.000 1.193 246 D CA 0.077 54.083 54.000 0.009 0.000 0.983 246 D CB -0.250 40.571 40.800 0.035 0.000 1.074 246 D HN 0.230 nan 8.370 nan 0.000 0.496 247 V N 1.968 121.937 119.914 0.091 0.000 2.432 247 V HA 0.129 4.252 4.120 0.005 0.000 0.275 247 V C 0.484 176.661 176.094 0.139 0.000 1.043 247 V CA -0.842 61.532 62.300 0.125 0.000 0.925 247 V CB 1.529 33.433 31.823 0.135 0.000 0.985 247 V HN 0.260 nan 8.190 nan 0.000 0.466 248 D N 3.789 124.278 120.400 0.147 0.000 2.352 248 D HA 0.088 4.730 4.640 0.005 0.000 0.245 248 D C 1.194 177.591 176.300 0.161 0.000 1.224 248 D CA -0.086 53.996 54.000 0.138 0.000 0.879 248 D CB 1.417 42.273 40.800 0.095 0.000 1.057 248 D HN 0.722 nan 8.370 nan 0.000 0.491 249 T N -0.132 114.519 114.554 0.162 0.000 3.188 249 T HA 0.049 4.402 4.350 0.005 0.000 0.250 249 T C 0.742 175.544 174.700 0.171 0.000 1.077 249 T CA -0.404 61.804 62.100 0.180 0.000 0.967 249 T CB -0.409 68.568 68.868 0.182 0.000 1.006 249 T HN 0.195 nan 8.240 nan 0.000 0.552 250 T N 5.239 119.877 114.554 0.139 0.000 2.831 250 T HA 0.219 4.572 4.350 0.005 0.000 0.291 250 T C -2.368 172.405 174.700 0.122 0.000 0.981 250 T CA -0.663 61.502 62.100 0.107 0.000 1.174 250 T CB 0.421 69.320 68.868 0.052 0.000 0.929 250 T HN 0.279 nan 8.240 nan 0.000 0.532 251 P HA 0.347 nan 4.420 nan 0.000 0.274 251 P C -0.960 176.432 177.300 0.155 0.000 1.231 251 P CA -0.520 62.685 63.100 0.175 0.000 0.790 251 P CB 0.623 32.399 31.700 0.127 0.000 0.951 252 V N 2.838 122.908 119.914 0.260 0.000 2.483 252 V HA 0.264 4.387 4.120 0.005 0.000 0.297 252 V C -0.185 176.095 176.094 0.310 0.000 1.027 252 V CA -0.644 61.794 62.300 0.230 0.000 0.855 252 V CB 2.098 34.058 31.823 0.229 0.000 0.995 252 V HN 0.204 nan 8.190 nan 0.000 0.424 253 V N 5.722 125.750 119.914 0.189 0.000 2.370 253 V HA 0.579 4.702 4.120 0.005 0.000 0.283 253 V C -0.318 175.878 176.094 0.170 0.000 1.023 253 V CA -0.491 61.907 62.300 0.163 0.000 0.857 253 V CB 1.759 33.621 31.823 0.065 0.000 0.985 253 V HN 0.604 nan 8.190 nan 0.000 0.443 254 V N 4.764 124.831 119.914 0.255 0.000 2.524 254 V HA 0.467 4.590 4.120 0.005 0.000 0.297 254 V C -0.001 176.216 176.094 0.204 0.000 1.035 254 V CA -0.925 61.515 62.300 0.234 0.000 0.867 254 V CB 1.603 33.618 31.823 0.320 0.000 1.004 254 V HN 0.942 nan 8.190 nan 0.000 0.426 255 N N 3.850 122.635 118.700 0.141 0.000 2.705 255 N HA -0.203 4.540 4.740 0.005 0.000 0.255 255 N C 1.173 176.761 175.510 0.131 0.000 1.008 255 N CA 1.602 54.738 53.050 0.143 0.000 0.742 255 N CB -0.910 37.661 38.487 0.139 0.000 0.906 255 N HN 1.647 nan 8.380 nan 0.000 0.541 256 G N -2.756 106.121 108.800 0.129 0.000 2.153 256 G HA2 -0.287 3.675 3.960 0.005 0.000 0.252 256 G HA3 -0.287 3.675 3.960 0.005 0.000 0.252 256 G C -0.058 174.854 174.900 0.020 0.000 0.994 256 G CA 0.433 45.595 45.100 0.103 0.000 0.698 256 G HN 0.574 nan 8.290 nan 0.000 0.521 257 V N 0.163 120.066 119.914 -0.019 0.000 2.604 257 V HA 0.631 4.753 4.120 0.005 0.000 0.305 257 V C 0.340 176.261 176.094 -0.288 0.000 1.043 257 V CA -0.938 61.225 62.300 -0.229 0.000 0.888 257 V CB 2.164 33.767 31.823 -0.367 0.000 0.995 257 V HN 0.238 nan 8.190 nan 0.000 0.429 258 V N 5.020 124.731 119.914 -0.338 0.000 2.383 258 V HA 0.477 4.600 4.120 0.005 0.000 0.275 258 V C -0.607 175.233 176.094 -0.423 0.000 1.036 258 V CA -0.272 61.915 62.300 -0.189 0.000 0.889 258 V CB 0.998 32.823 31.823 0.003 0.000 0.985 258 V HN 0.645 nan 8.190 nan 0.000 0.459 259 F N 3.251 123.215 119.950 0.023 0.000 2.427 259 F HA 0.804 5.334 4.527 0.004 0.000 0.346 259 F C 0.413 176.273 175.800 0.101 0.000 1.120 259 F CA -0.366 57.606 58.000 -0.046 0.000 1.033 259 F CB 1.857 40.895 39.000 0.062 0.000 1.126 259 F HN 0.575 nan 8.300 nan 0.000 0.462 260 A N 3.971 126.841 122.820 0.084 0.000 2.520 260 A HA 0.778 5.100 4.320 0.005 0.000 0.298 260 A C -1.513 176.101 177.584 0.050 0.000 1.051 260 A CA -0.702 51.428 52.037 0.156 0.000 0.690 260 A CB 1.239 20.301 19.000 0.102 0.000 1.281 260 A HN 0.727 nan 8.150 nan 0.000 0.402 261 L N 1.888 123.210 121.223 0.165 0.000 2.312 261 L HA 0.627 4.969 4.340 0.005 0.000 0.281 261 L C 0.891 177.800 176.870 0.065 0.000 1.070 261 L CA -0.518 54.378 54.840 0.095 0.000 0.805 261 L CB 1.625 43.795 42.059 0.185 0.000 1.174 261 L HN 0.889 nan 8.230 nan 0.000 0.434 262 A N 2.095 124.907 122.820 -0.013 0.000 2.332 262 A HA 0.191 4.513 4.320 0.005 0.000 0.258 262 A C 0.532 178.074 177.584 -0.069 0.000 1.087 262 A CA -0.311 51.675 52.037 -0.085 0.000 0.802 262 A CB 0.136 19.010 19.000 -0.210 0.000 1.042 262 A HN 0.789 nan 8.150 nan 0.000 0.489 263 Y N 0.859 121.193 120.300 0.057 0.000 2.465 263 Y HA -0.216 4.336 4.550 0.003 0.000 0.289 263 Y C 1.195 177.121 175.900 0.044 0.000 1.150 263 Y CA 1.599 59.731 58.100 0.053 0.000 1.293 263 Y CB -1.089 37.399 38.460 0.046 0.000 0.977 263 Y HN 0.751 nan 8.280 nan 0.000 0.556 264 N N -0.566 118.007 118.700 -0.212 0.000 2.280 264 N HA 0.265 5.008 4.740 0.005 0.000 0.192 264 N C 1.411 176.909 175.510 -0.020 0.000 1.109 264 N CA 0.427 53.444 53.050 -0.055 0.000 0.855 264 N CB 0.387 38.765 38.487 -0.182 0.000 0.974 264 N HN 0.400 nan 8.380 nan 0.000 0.482 265 G N -0.137 108.654 108.800 -0.016 0.000 2.176 265 G HA2 -0.251 3.712 3.960 0.005 0.000 0.232 265 G HA3 -0.251 3.712 3.960 0.005 0.000 0.232 265 G C -0.723 174.176 174.900 -0.002 0.000 0.986 265 G CA -0.412 44.700 45.100 0.019 0.000 0.643 265 G HN 0.356 nan 8.290 nan 0.000 0.522 266 N N 0.285 118.961 118.700 -0.040 0.000 2.520 266 N HA 0.472 5.215 4.740 0.005 0.000 0.273 266 N C -0.062 175.428 175.510 -0.034 0.000 1.155 266 N CA -0.226 52.805 53.050 -0.032 0.000 0.967 266 N CB 1.628 40.084 38.487 -0.051 0.000 1.092 266 N HN 0.370 nan 8.380 nan 0.000 0.457 267 L N 1.897 123.113 121.223 -0.013 0.000 2.276 267 L HA 0.443 4.786 4.340 0.005 0.000 0.286 267 L C -0.265 176.562 176.870 -0.072 0.000 1.061 267 L CA 0.185 54.990 54.840 -0.057 0.000 0.807 267 L CB 0.882 42.921 42.059 -0.033 0.000 1.177 267 L HN 0.448 nan 8.230 nan 0.000 0.429 268 T N 4.154 118.547 114.554 -0.268 0.000 2.893 268 T HA 0.834 5.187 4.350 0.005 0.000 0.291 268 T C -0.886 173.333 174.700 -0.802 0.000 1.028 268 T CA -0.406 61.410 62.100 -0.474 0.000 0.995 268 T CB 1.718 70.423 68.868 -0.273 0.000 1.051 268 T HN 0.788 nan 8.240 nan 0.000 0.470 269 A N 2.876 124.933 122.820 -1.271 0.000 2.331 269 A HA 0.880 5.203 4.320 0.005 0.000 0.320 269 A C -0.970 176.148 177.584 -0.777 0.000 1.138 269 A CA -0.666 50.626 52.037 -1.241 0.000 0.790 269 A CB 0.527 18.431 19.000 -1.826 0.000 1.206 269 A HN 0.778 nan 8.150 nan 0.000 0.470 270 L N 1.095 121.967 121.223 -0.585 0.000 2.370 270 L HA 0.416 4.759 4.340 0.005 0.000 0.266 270 L C -0.549 176.099 176.870 -0.370 0.000 1.002 270 L CA -1.023 53.562 54.840 -0.424 0.000 0.818 270 L CB 2.117 43.970 42.059 -0.344 0.000 1.325 270 L HN 0.822 nan 8.230 nan 0.000 0.418 271 D N 0.870 121.065 120.400 -0.341 0.000 2.417 271 D HA 0.075 4.718 4.640 0.005 0.000 0.250 271 D C 0.763 176.928 176.300 -0.224 0.000 1.166 271 D CA -0.296 53.551 54.000 -0.254 0.000 0.881 271 D CB 1.210 41.868 40.800 -0.236 0.000 1.164 271 D HN 0.428 nan 8.370 nan 0.000 0.467 272 L N 4.575 125.764 121.223 -0.055 0.000 2.083 272 L HA -0.085 4.257 4.340 0.005 0.000 0.209 272 L C 1.859 178.876 176.870 0.246 0.000 1.083 272 L CA 1.714 56.638 54.840 0.140 0.000 0.752 272 L CB -0.342 41.805 42.059 0.146 0.000 0.899 272 L HN 0.389 nan 8.230 nan 0.000 0.433 273 R N -0.364 120.190 120.500 0.090 0.000 2.073 273 R HA 0.001 4.344 4.340 0.005 0.000 0.229 273 R C 2.432 178.750 176.300 0.031 0.000 1.120 273 R CA 1.464 57.636 56.100 0.120 0.000 0.967 273 R CB -0.657 29.669 30.300 0.045 0.000 0.862 273 R HN 0.681 nan 8.270 nan 0.000 0.436 274 S N -2.883 112.631 115.700 -0.311 0.000 2.520 274 S HA 0.261 4.734 4.470 0.005 0.000 0.219 274 S C 1.418 175.300 174.600 -1.197 0.000 1.028 274 S CA 0.212 58.105 58.200 -0.511 0.000 0.921 274 S CB 0.954 63.974 63.200 -0.300 0.000 0.844 274 S HN 0.406 nan 8.310 nan 0.000 0.495 275 G N 1.002 108.781 108.800 -1.701 0.000 2.162 275 G HA2 -0.309 3.654 3.960 0.005 0.000 0.260 275 G HA3 -0.309 3.654 3.960 0.005 0.000 0.260 275 G C -0.067 174.322 174.900 -0.852 0.000 0.976 275 G CA 0.326 44.217 45.100 -2.016 0.000 0.655 275 G HN 0.685 nan 8.290 nan 0.000 0.533 276 Q N 0.152 119.602 119.800 -0.583 0.000 2.289 276 Q HA 0.506 4.849 4.340 0.005 0.000 0.273 276 Q C 0.953 176.768 176.000 -0.309 0.000 1.029 276 Q CA -0.064 55.530 55.803 -0.347 0.000 0.896 276 Q CB 0.228 28.813 28.738 -0.256 0.000 1.182 276 Q HN 0.456 nan 8.270 nan 0.000 0.385 277 I N 5.761 126.188 120.570 -0.240 0.000 2.517 277 I HA -0.102 4.071 4.170 0.005 0.000 0.285 277 I C 0.939 176.949 176.117 -0.178 0.000 1.106 277 I CA 0.285 61.452 61.300 -0.220 0.000 1.402 277 I CB 0.483 38.388 38.000 -0.159 0.000 1.399 277 I HN 0.812 nan 8.210 nan 0.000 0.535 278 M N 6.590 126.053 119.600 -0.227 0.000 2.325 278 M HA 0.106 4.589 4.480 0.005 0.000 0.265 278 M C 0.181 176.516 176.300 0.057 0.000 1.094 278 M CA 1.244 56.474 55.300 -0.116 0.000 1.161 278 M CB 0.228 32.731 32.600 -0.161 0.000 1.358 278 M HN 0.643 nan 8.290 nan 0.000 0.446 279 W N -0.973 120.268 121.300 -0.097 0.000 3.059 279 W HA 0.623 5.285 4.660 0.003 0.000 0.329 279 W C -1.994 174.479 176.519 -0.076 0.000 1.246 279 W CA -1.046 56.254 57.345 -0.075 0.000 1.190 279 W CB 1.026 30.450 29.460 -0.060 0.000 1.423 279 W HN -0.236 nan 8.180 nan 0.000 0.571 280 K N 1.825 122.474 120.400 0.413 0.000 2.502 280 K HA 0.549 4.872 4.320 0.005 0.000 0.257 280 K C -1.412 175.390 176.600 0.336 0.000 0.938 280 K CA -0.806 55.664 56.287 0.305 0.000 0.819 280 K CB 2.968 35.513 32.500 0.075 0.000 1.333 280 K HN 0.585 nan 8.250 nan 0.000 0.434 281 R N 3.086 123.759 120.500 0.289 0.000 2.473 281 R HA 0.157 4.500 4.340 0.005 0.000 0.303 281 R C -1.252 175.096 176.300 0.080 0.000 1.002 281 R CA -0.373 55.824 56.100 0.161 0.000 0.884 281 R CB 1.545 31.950 30.300 0.175 0.000 1.173 281 R HN 0.746 nan 8.270 nan 0.000 0.464 282 E N 4.229 124.450 120.200 0.034 0.000 2.201 282 E HA 0.160 4.513 4.350 0.005 0.000 0.272 282 E C -0.246 176.356 176.600 0.003 0.000 1.228 282 E CA -0.310 56.098 56.400 0.014 0.000 1.305 282 E CB 0.348 30.052 29.700 0.007 0.000 1.381 282 E HN 0.257 nan 8.360 nan 0.000 0.475 283 L N 0.775 122.000 121.223 0.004 0.000 2.416 283 L HA 0.136 4.478 4.340 0.005 0.000 0.272 283 L C 1.876 178.748 176.870 0.003 0.000 1.161 283 L CA 0.589 55.428 54.840 -0.002 0.000 0.845 283 L CB 0.570 42.627 42.059 -0.004 0.000 1.119 283 L HN 0.500 nan 8.230 nan 0.000 0.464 284 G N 2.003 110.807 108.800 0.006 0.000 2.549 284 G HA2 -0.129 3.834 3.960 0.005 0.000 0.222 284 G HA3 -0.129 3.834 3.960 0.005 0.000 0.222 284 G C 0.762 175.673 174.900 0.018 0.000 1.100 284 G CA 1.052 46.160 45.100 0.013 0.000 0.739 284 G HN 0.582 nan 8.290 nan 0.000 0.577 285 S N -3.021 112.692 115.700 0.021 0.000 2.633 285 S HA 0.479 4.952 4.470 0.005 0.000 0.271 285 S C -1.938 172.685 174.600 0.038 0.000 1.112 285 S CA -0.442 57.777 58.200 0.031 0.000 0.828 285 S CB 1.385 64.609 63.200 0.041 0.000 1.086 285 S HN 0.456 nan 8.310 nan 0.000 0.461 286 V N 3.146 123.093 119.914 0.055 0.000 2.924 286 V HA 0.482 4.605 4.120 0.005 0.000 0.300 286 V C -0.246 175.910 176.094 0.104 0.000 1.227 286 V CA -0.764 61.581 62.300 0.074 0.000 0.954 286 V CB 2.172 34.038 31.823 0.072 0.000 1.055 286 V HN 0.869 nan 8.190 nan 0.000 0.429 287 N N 1.086 119.857 118.700 0.119 0.000 2.571 287 N HA 0.218 4.961 4.740 0.005 0.000 0.195 287 N C -0.278 175.326 175.510 0.158 0.000 1.040 287 N CA 0.635 53.763 53.050 0.129 0.000 0.890 287 N CB 0.577 39.131 38.487 0.112 0.000 1.233 287 N HN 0.751 nan 8.380 nan 0.000 0.435 288 D N -0.644 119.858 120.400 0.170 0.000 2.857 288 D HA 0.307 4.950 4.640 0.005 0.000 0.227 288 D C -1.108 175.333 176.300 0.236 0.000 1.192 288 D CA -0.417 53.673 54.000 0.150 0.000 0.857 288 D CB 2.409 43.255 40.800 0.077 0.000 1.645 288 D HN 0.043 nan 8.370 nan 0.000 0.482 289 F N -0.132 119.842 119.950 0.040 0.000 2.662 289 F HA 0.731 5.260 4.527 0.004 0.000 0.312 289 F C -1.504 174.310 175.800 0.023 0.000 1.113 289 F CA -1.088 56.929 58.000 0.030 0.000 0.951 289 F CB 1.288 40.296 39.000 0.013 0.000 1.344 289 F HN 0.267 nan 8.300 nan 0.000 0.462 290 I N 0.116 120.730 120.570 0.075 0.000 2.934 290 I HA 0.875 5.048 4.170 0.005 0.000 0.306 290 I C -1.727 174.462 176.117 0.119 0.000 1.110 290 I CA -1.492 59.798 61.300 -0.017 0.000 1.019 290 I CB 2.220 40.239 38.000 0.032 0.000 1.227 290 I HN 0.535 nan 8.210 nan 0.000 0.434 291 V N 2.222 122.152 119.914 0.026 0.000 2.540 291 V HA 0.558 4.681 4.120 0.005 0.000 0.302 291 V C -1.235 174.855 176.094 -0.007 0.000 1.035 291 V CA -0.074 62.186 62.300 -0.067 0.000 0.873 291 V CB 1.572 33.267 31.823 -0.212 0.000 0.992 291 V HN 0.895 nan 8.190 nan 0.000 0.428 292 D N 2.795 123.189 120.400 -0.010 0.000 2.970 292 D HA 0.589 5.232 4.640 0.005 0.000 0.230 292 D C 0.444 176.763 176.300 0.032 0.000 1.276 292 D CA 0.943 54.983 54.000 0.066 0.000 0.910 292 D CB 1.847 42.767 40.800 0.200 0.000 1.590 292 D HN 0.918 nan 8.370 nan 0.000 0.551 293 G N 3.857 112.681 108.800 0.040 0.000 2.591 293 G HA2 -0.359 3.604 3.960 0.005 0.000 0.298 293 G HA3 -0.359 3.604 3.960 0.005 0.000 0.298 293 G C 0.382 175.284 174.900 0.004 0.000 1.195 293 G CA 0.424 45.544 45.100 0.034 0.000 0.989 293 G HN 0.656 nan 8.290 nan 0.000 0.551 294 N N 1.227 119.920 118.700 -0.013 0.000 2.376 294 N HA 0.402 5.145 4.740 0.005 0.000 0.249 294 N C 0.396 175.840 175.510 -0.110 0.000 1.140 294 N CA -0.065 52.965 53.050 -0.033 0.000 0.870 294 N CB 0.456 38.936 38.487 -0.012 0.000 1.124 294 N HN 0.386 nan 8.380 nan 0.000 0.505 295 R N 0.252 120.638 120.500 -0.191 0.000 2.808 295 R HA 0.556 4.899 4.340 0.005 0.000 0.272 295 R C -1.082 174.923 176.300 -0.490 0.000 0.995 295 R CA -0.747 55.120 56.100 -0.388 0.000 0.917 295 R CB 2.164 32.126 30.300 -0.563 0.000 1.217 295 R HN 0.003 nan 8.270 nan 0.000 0.471 296 I N 2.131 122.374 120.570 -0.545 0.000 2.406 296 I HA 0.342 4.514 4.170 0.005 0.000 0.290 296 I C -1.150 174.652 176.117 -0.526 0.000 0.999 296 I CA -0.758 60.293 61.300 -0.414 0.000 1.124 296 I CB 1.269 39.113 38.000 -0.259 0.000 1.289 296 I HN 0.394 nan 8.210 nan 0.000 0.441 297 Y N 6.748 127.025 120.300 -0.037 0.000 2.341 297 Y HA 0.678 5.231 4.550 0.004 0.000 0.337 297 Y C -0.215 175.699 175.900 0.023 0.000 1.014 297 Y CA -1.003 57.061 58.100 -0.061 0.000 1.111 297 Y CB 1.544 40.001 38.460 -0.005 0.000 1.194 297 Y HN 0.358 nan 8.280 nan 0.000 0.462 298 L N 0.420 121.722 121.223 0.131 0.000 2.409 298 L HA 0.991 5.334 4.340 0.005 0.000 0.255 298 L C -1.600 175.335 176.870 0.109 0.000 1.027 298 L CA -1.226 53.699 54.840 0.142 0.000 0.834 298 L CB 1.756 43.879 42.059 0.107 0.000 1.426 298 L HN 0.242 nan 8.230 nan 0.000 0.411 299 V N 1.725 121.709 119.914 0.116 0.000 2.487 299 V HA 0.524 4.647 4.120 0.005 0.000 0.298 299 V C -0.762 175.383 176.094 0.085 0.000 1.028 299 V CA -0.298 62.058 62.300 0.094 0.000 0.860 299 V CB 1.344 33.223 31.823 0.093 0.000 0.991 299 V HN 1.055 nan 8.190 nan 0.000 0.427 300 D N 3.119 123.555 120.400 0.060 0.000 2.506 300 D HA 0.156 4.799 4.640 0.005 0.000 0.272 300 D C 1.154 177.485 176.300 0.053 0.000 1.214 300 D CA -0.457 53.575 54.000 0.053 0.000 1.067 300 D CB 0.787 41.607 40.800 0.032 0.000 1.117 300 D HN 0.568 nan 8.370 nan 0.000 0.578 301 Q N -0.368 119.465 119.800 0.055 0.000 2.291 301 Q HA -0.152 4.191 4.340 0.005 0.000 0.206 301 Q C 0.457 176.495 176.000 0.064 0.000 0.976 301 Q CA 1.561 57.404 55.803 0.068 0.000 0.875 301 Q CB -0.628 28.153 28.738 0.072 0.000 0.927 301 Q HN 0.530 nan 8.270 nan 0.000 0.450 302 N N 0.664 119.372 118.700 0.014 0.000 2.270 302 N HA 0.018 4.760 4.740 0.005 0.000 0.198 302 N C -0.823 174.579 175.510 -0.180 0.000 1.117 302 N CA 0.346 53.334 53.050 -0.103 0.000 0.845 302 N CB 0.627 39.020 38.487 -0.157 0.000 0.980 302 N HN 0.163 nan 8.380 nan 0.000 0.486 303 D N 0.307 120.679 120.400 -0.047 0.000 3.068 303 D HA -0.161 4.482 4.640 0.005 0.000 0.218 303 D C -0.357 175.932 176.300 -0.018 0.000 1.145 303 D CA 0.674 54.662 54.000 -0.019 0.000 0.896 303 D CB -1.013 39.776 40.800 -0.018 0.000 1.105 303 D HN 0.432 nan 8.370 nan 0.000 0.423 304 R N 0.147 120.637 120.500 -0.018 0.000 2.594 304 R HA 0.440 4.783 4.340 0.005 0.000 0.272 304 R C 0.295 176.633 176.300 0.064 0.000 1.074 304 R CA -0.225 55.887 56.100 0.020 0.000 1.105 304 R CB 1.154 31.461 30.300 0.012 0.000 1.008 304 R HN -0.132 nan 8.270 nan 0.000 0.472 305 V N 4.547 124.532 119.914 0.118 0.000 2.459 305 V HA 0.444 4.567 4.120 0.005 0.000 0.295 305 V C 0.092 176.295 176.094 0.181 0.000 1.029 305 V CA -0.527 61.878 62.300 0.174 0.000 0.874 305 V CB 1.582 33.559 31.823 0.258 0.000 0.985 305 V HN 0.688 nan 8.190 nan 0.000 0.438 306 M N 3.280 122.860 119.600 -0.034 0.000 2.550 306 M HA 0.785 5.268 4.480 0.005 0.000 0.292 306 M C -0.623 175.261 176.300 -0.693 0.000 1.221 306 M CA -0.569 54.527 55.300 -0.340 0.000 0.873 306 M CB 2.570 35.054 32.600 -0.193 0.000 1.727 306 M HN 0.658 nan 8.290 nan 0.000 0.459 307 A N 3.173 125.228 122.820 -1.275 0.000 2.318 307 A HA 0.906 5.229 4.320 0.005 0.000 0.324 307 A C -1.088 176.108 177.584 -0.646 0.000 1.170 307 A CA -0.610 50.843 52.037 -0.973 0.000 0.810 307 A CB 0.728 18.988 19.000 -1.235 0.000 1.198 307 A HN 0.834 nan 8.150 nan 0.000 0.484 308 L N 1.338 122.269 121.223 -0.487 0.000 2.319 308 L HA 0.594 4.936 4.340 0.005 0.000 0.267 308 L C 0.783 177.452 176.870 -0.335 0.000 1.011 308 L CA -0.971 53.653 54.840 -0.360 0.000 0.818 308 L CB 2.227 44.110 42.059 -0.293 0.000 1.316 308 L HN 0.836 nan 8.230 nan 0.000 0.432 309 T N -2.142 112.247 114.554 -0.276 0.000 2.918 309 T HA 0.189 4.542 4.350 0.005 0.000 0.302 309 T C 1.022 175.595 174.700 -0.212 0.000 1.045 309 T CA -0.395 61.569 62.100 -0.226 0.000 1.114 309 T CB 1.356 70.110 68.868 -0.190 0.000 0.965 309 T HN 0.608 nan 8.240 nan 0.000 0.540 310 I N 0.561 121.056 120.570 -0.125 0.000 2.546 310 I HA -0.042 4.131 4.170 0.005 0.000 0.255 310 I C -0.015 176.183 176.117 0.135 0.000 1.163 310 I CA 0.692 61.995 61.300 0.005 0.000 1.457 310 I CB -0.069 37.952 38.000 0.035 0.000 1.092 310 I HN 0.767 nan 8.210 nan 0.000 0.434 311 D N 0.802 121.186 120.400 -0.026 0.000 2.500 311 D HA 0.442 5.085 4.640 0.005 0.000 0.219 311 D C 0.767 176.833 176.300 -0.391 0.000 1.137 311 D CA 0.093 54.052 54.000 -0.068 0.000 0.946 311 D CB 0.702 41.492 40.800 -0.018 0.000 1.022 311 D HN 0.290 nan 8.370 nan 0.000 0.518 312 G N 1.569 109.761 108.800 -1.013 0.000 2.175 312 G HA2 -0.114 3.848 3.960 0.005 0.000 0.244 312 G HA3 -0.114 3.848 3.960 0.005 0.000 0.244 312 G C 0.990 175.233 174.900 -1.096 0.000 0.982 312 G CA -0.011 44.312 45.100 -1.295 0.000 0.641 312 G HN 1.370 nan 8.290 nan 0.000 0.527 313 G N -0.818 107.428 108.800 -0.923 0.000 2.396 313 G HA2 0.035 3.997 3.960 0.005 0.000 0.288 313 G HA3 0.035 3.997 3.960 0.005 0.000 0.288 313 G C 0.571 175.241 174.900 -0.383 0.000 0.926 313 G CA 0.543 45.304 45.100 -0.565 0.000 1.211 313 G HN 1.594 nan 8.290 nan 0.000 0.496 314 V N 0.456 120.184 119.914 -0.310 0.000 2.872 314 V HA 0.195 4.317 4.120 0.005 0.000 0.307 314 V C 1.335 177.308 176.094 -0.202 0.000 1.072 314 V CA 0.707 62.877 62.300 -0.216 0.000 1.148 314 V CB 1.144 32.864 31.823 -0.171 0.000 0.954 314 V HN 0.494 nan 8.190 nan 0.000 0.490 315 T N 6.785 121.243 114.554 -0.161 0.000 2.739 315 T HA 0.315 4.668 4.350 0.005 0.000 0.298 315 T C 1.166 175.782 174.700 -0.140 0.000 0.929 315 T CA -0.199 61.801 62.100 -0.166 0.000 1.014 315 T CB 0.449 69.248 68.868 -0.116 0.000 0.914 315 T HN 0.432 nan 8.240 nan 0.000 0.509 316 L N 2.578 123.676 121.223 -0.207 0.000 2.072 316 L HA 0.203 4.545 4.340 0.005 0.000 0.205 316 L C 0.910 177.808 176.870 0.048 0.000 1.079 316 L CA 0.790 55.562 54.840 -0.113 0.000 0.752 316 L CB 0.039 41.997 42.059 -0.168 0.000 0.906 316 L HN 0.691 nan 8.230 nan 0.000 0.436 317 W N -2.839 118.452 121.300 -0.015 0.000 3.146 317 W HA 0.495 5.158 4.660 0.004 0.000 0.319 317 W C -1.402 175.107 176.519 -0.016 0.000 1.258 317 W CA -0.827 56.508 57.345 -0.016 0.000 1.189 317 W CB 0.828 30.279 29.460 -0.015 0.000 1.412 317 W HN -0.465 nan 8.180 nan 0.000 0.567 318 T N 2.294 117.089 114.554 0.401 0.000 2.848 318 T HA 0.282 4.634 4.350 0.005 0.000 0.285 318 T C -1.005 173.878 174.700 0.306 0.000 0.995 318 T CA -0.447 61.839 62.100 0.309 0.000 0.970 318 T CB 2.095 71.035 68.868 0.119 0.000 0.976 318 T HN 0.365 nan 8.240 nan 0.000 0.441 319 Q N 1.432 121.414 119.800 0.305 0.000 2.348 319 Q HA 0.547 4.890 4.340 0.005 0.000 0.265 319 Q C -0.144 175.894 176.000 0.064 0.000 0.998 319 Q CA -0.233 55.612 55.803 0.069 0.000 0.831 319 Q CB 0.994 29.680 28.738 -0.087 0.000 1.251 319 Q HN 0.523 nan 8.270 nan 0.000 0.456 320 S N 3.081 118.803 115.700 0.037 0.000 2.578 320 S HA 0.079 4.552 4.470 0.005 0.000 0.231 320 S C -0.011 174.614 174.600 0.041 0.000 0.994 320 S CA -0.236 57.984 58.200 0.033 0.000 0.956 320 S CB 0.339 63.551 63.200 0.020 0.000 0.870 320 S HN 0.647 nan 8.310 nan 0.000 0.494 321 D N 1.814 122.271 120.400 0.094 0.000 2.371 321 D HA 0.058 4.701 4.640 0.005 0.000 0.221 321 D C 0.949 177.288 176.300 0.065 0.000 0.986 321 D CA 0.670 54.746 54.000 0.127 0.000 0.899 321 D CB 0.020 40.995 40.800 0.291 0.000 0.902 321 D HN 0.392 nan 8.370 nan 0.000 0.530 322 L N 0.218 121.470 121.223 0.047 0.000 2.741 322 L HA 0.194 4.537 4.340 0.005 0.000 0.237 322 L C 0.278 177.122 176.870 -0.042 0.000 1.178 322 L CA -0.629 54.182 54.840 -0.048 0.000 0.973 322 L CB 0.121 42.121 42.059 -0.097 0.000 1.255 322 L HN -0.077 nan 8.230 nan 0.000 0.498 323 L N 1.605 122.795 121.223 -0.055 0.000 2.615 323 L HA -0.107 4.236 4.340 0.005 0.000 0.284 323 L C 1.016 177.819 176.870 -0.111 0.000 1.237 323 L CA 1.047 55.782 54.840 -0.175 0.000 0.905 323 L CB -0.542 41.411 42.059 -0.176 0.000 1.149 323 L HN 0.327 nan 8.230 nan 0.000 0.499 324 H N 3.000 122.089 119.070 0.032 0.000 3.047 324 H HA -0.199 4.361 4.556 0.006 0.000 0.263 324 H C 1.280 176.628 175.328 0.033 0.000 1.168 324 H CA 1.243 57.310 56.048 0.032 0.000 1.152 324 H CB -0.931 28.846 29.762 0.026 0.000 1.278 324 H HN 0.695 nan 8.280 nan 0.000 0.339 325 R N 0.701 121.257 120.500 0.095 0.000 2.310 325 R HA 0.208 4.550 4.340 0.005 0.000 0.202 325 R C 0.940 177.303 176.300 0.104 0.000 0.933 325 R CA 0.380 56.531 56.100 0.085 0.000 1.054 325 R CB 0.501 30.826 30.300 0.042 0.000 0.985 325 R HN 0.253 nan 8.270 nan 0.000 0.489 326 L N 1.451 122.739 121.223 0.108 0.000 3.418 326 L HA -0.184 4.159 4.340 0.005 0.000 0.493 326 L C -0.393 176.550 176.870 0.121 0.000 1.315 326 L CA -0.095 54.814 54.840 0.116 0.000 0.885 326 L CB -1.767 40.361 42.059 0.114 0.000 1.727 326 L HN 0.201 nan 8.230 nan 0.000 0.837 327 L N -0.131 121.158 121.223 0.110 0.000 2.499 327 L HA 0.129 4.472 4.340 0.005 0.000 0.281 327 L C 1.548 178.482 176.870 0.107 0.000 1.234 327 L CA 0.800 55.709 54.840 0.115 0.000 0.839 327 L CB 0.168 42.285 42.059 0.096 0.000 1.104 327 L HN 0.447 nan 8.230 nan 0.000 0.500 328 T N -0.628 113.984 114.554 0.096 0.000 2.726 328 T HA 0.170 4.523 4.350 0.005 0.000 0.294 328 T C 0.502 175.226 174.700 0.039 0.000 1.013 328 T CA -0.914 61.221 62.100 0.059 0.000 0.996 328 T CB 0.775 69.653 68.868 0.017 0.000 1.016 328 T HN 0.560 nan 8.240 nan 0.000 0.529 329 S N 3.115 118.821 115.700 0.011 0.000 2.566 329 S HA 0.257 4.730 4.470 0.005 0.000 0.280 329 S C -1.964 172.622 174.600 -0.023 0.000 1.343 329 S CA -0.652 57.544 58.200 -0.007 0.000 1.036 329 S CB -0.131 63.039 63.200 -0.050 0.000 0.866 329 S HN 0.744 nan 8.310 nan 0.000 0.526 330 P HA 0.480 nan 4.420 nan 0.000 0.284 330 P C -0.949 176.318 177.300 -0.054 0.000 1.258 330 P CA -0.548 62.539 63.100 -0.021 0.000 0.824 330 P CB 1.094 32.813 31.700 0.031 0.000 1.038 331 V N -0.492 119.372 119.914 -0.084 0.000 3.102 331 V HA 0.602 4.725 4.120 0.005 0.000 0.312 331 V C -0.768 175.286 176.094 -0.067 0.000 1.135 331 V CA -1.268 60.986 62.300 -0.076 0.000 1.022 331 V CB 1.732 33.492 31.823 -0.105 0.000 1.056 331 V HN 0.267 nan 8.190 nan 0.000 0.436 332 L N 2.737 123.946 121.223 -0.024 0.000 2.295 332 L HA 0.621 4.963 4.340 0.005 0.000 0.285 332 L C -1.152 175.769 176.870 0.086 0.000 1.035 332 L CA -0.445 54.392 54.840 -0.004 0.000 0.806 332 L CB 1.429 43.490 42.059 0.003 0.000 1.214 332 L HN 0.831 nan 8.230 nan 0.000 0.426 333 Y N 3.732 123.984 120.300 -0.080 0.000 2.396 333 Y HA 0.278 4.831 4.550 0.005 0.000 0.332 333 Y C 0.077 175.998 175.900 0.035 0.000 1.034 333 Y CA -1.345 56.726 58.100 -0.047 0.000 1.057 333 Y CB 1.174 39.556 38.460 -0.129 0.000 1.220 333 Y HN 0.654 nan 8.280 nan 0.000 0.440 334 N N 4.139 122.550 118.700 -0.481 0.000 2.708 334 N HA -0.217 4.525 4.740 0.005 0.000 0.251 334 N C 1.034 176.463 175.510 -0.135 0.000 1.017 334 N CA 1.877 54.707 53.050 -0.366 0.000 0.742 334 N CB -1.146 37.040 38.487 -0.502 0.000 0.943 334 N HN 1.465 nan 8.380 nan 0.000 0.539 335 G N -1.613 107.148 108.800 -0.065 0.000 2.179 335 G HA2 -0.355 3.608 3.960 0.005 0.000 0.260 335 G HA3 -0.355 3.608 3.960 0.005 0.000 0.260 335 G C 0.046 174.960 174.900 0.024 0.000 0.977 335 G CA 0.583 45.675 45.100 -0.014 0.000 0.641 335 G HN 0.629 nan 8.290 nan 0.000 0.533 336 N N -0.681 118.063 118.700 0.072 0.000 2.443 336 N HA 0.674 5.416 4.740 0.005 0.000 0.293 336 N C -0.651 174.876 175.510 0.028 0.000 1.159 336 N CA -0.869 52.255 53.050 0.122 0.000 0.904 336 N CB 1.733 40.439 38.487 0.365 0.000 1.214 336 N HN 0.134 nan 8.380 nan 0.000 0.513 337 L N 1.860 123.071 121.223 -0.019 0.000 2.305 337 L HA 0.446 4.788 4.340 0.005 0.000 0.281 337 L C -1.132 175.700 176.870 -0.064 0.000 1.085 337 L CA -0.231 54.558 54.840 -0.084 0.000 0.813 337 L CB 0.941 42.933 42.059 -0.111 0.000 1.157 337 L HN 0.260 nan 8.230 nan 0.000 0.436 338 V N 5.537 125.354 119.914 -0.161 0.000 2.540 338 V HA 0.699 4.822 4.120 0.005 0.000 0.302 338 V C -0.592 175.397 176.094 -0.176 0.000 1.035 338 V CA -0.648 61.470 62.300 -0.303 0.000 0.873 338 V CB 1.975 33.412 31.823 -0.643 0.000 0.992 338 V HN 0.622 nan 8.190 nan 0.000 0.428 339 V N 1.310 121.174 119.914 -0.084 0.000 2.876 339 V HA 1.049 5.171 4.120 0.005 0.000 0.312 339 V C 0.180 176.295 176.094 0.034 0.000 1.085 339 V CA -0.420 61.876 62.300 -0.007 0.000 0.945 339 V CB 1.658 33.534 31.823 0.088 0.000 1.017 339 V HN 0.938 nan 8.190 nan 0.000 0.428 340 G N 1.613 110.424 108.800 0.019 0.000 2.461 340 G HA2 0.742 4.705 3.960 0.005 0.000 0.329 340 G HA3 0.742 4.705 3.960 0.005 0.000 0.329 340 G C -1.302 173.751 174.900 0.255 0.000 1.170 340 G CA -0.108 45.057 45.100 0.107 0.000 0.935 340 G HN 1.143 nan 8.290 nan 0.000 0.492 341 D N -2.654 117.956 120.400 0.350 0.000 2.614 341 D HA 0.352 4.994 4.640 0.005 0.000 0.264 341 D C 1.289 177.724 176.300 0.225 0.000 1.092 341 D CA -0.007 54.164 54.000 0.284 0.000 1.071 341 D CB 0.900 41.889 40.800 0.315 0.000 1.443 341 D HN 0.352 nan 8.370 nan 0.000 0.528 342 S N -1.029 114.765 115.700 0.157 0.000 2.474 342 S HA -0.143 4.330 4.470 0.005 0.000 0.235 342 S C 1.020 175.647 174.600 0.044 0.000 0.997 342 S CA 0.698 58.952 58.200 0.090 0.000 0.949 342 S CB -0.566 62.684 63.200 0.082 0.000 0.766 342 S HN 0.575 nan 8.310 nan 0.000 0.517 343 E N 0.783 121.048 120.200 0.108 0.000 2.478 343 E HA 0.230 4.583 4.350 0.005 0.000 0.194 343 E C 1.075 177.661 176.600 -0.024 0.000 1.045 343 E CA 0.234 56.696 56.400 0.104 0.000 0.868 343 E CB -0.040 29.815 29.700 0.259 0.000 0.885 343 E HN 0.732 nan 8.360 nan 0.000 0.505 344 G N 1.006 109.751 108.800 -0.091 0.000 2.130 344 G HA2 -0.261 3.702 3.960 0.005 0.000 0.216 344 G HA3 -0.261 3.702 3.960 0.005 0.000 0.216 344 G C -0.359 174.445 174.900 -0.159 0.000 0.999 344 G CA -0.277 44.564 45.100 -0.432 0.000 0.686 344 G HN 0.194 nan 8.290 nan 0.000 0.515 345 Y N -0.613 119.717 120.300 0.049 0.000 2.376 345 Y HA 0.698 5.250 4.550 0.004 0.000 0.325 345 Y C 1.085 176.925 175.900 -0.100 0.000 1.199 345 Y CA -0.832 57.226 58.100 -0.071 0.000 1.206 345 Y CB 1.148 39.451 38.460 -0.262 0.000 1.229 345 Y HN 0.097 nan 8.280 nan 0.000 0.480 346 L N 3.097 124.290 121.223 -0.049 0.000 2.317 346 L HA 0.440 4.783 4.340 0.005 0.000 0.281 346 L C -1.043 175.706 176.870 -0.203 0.000 1.024 346 L CA -0.668 54.094 54.840 -0.131 0.000 0.810 346 L CB 1.107 43.111 42.059 -0.092 0.000 1.240 346 L HN 0.671 nan 8.230 nan 0.000 0.427 347 H N 1.020 120.143 119.070 0.088 0.000 2.505 347 H HA 0.347 4.906 4.556 0.005 0.000 0.338 347 H C -1.425 174.014 175.328 0.185 0.000 1.057 347 H CA -0.306 55.850 56.048 0.180 0.000 1.202 347 H CB 1.214 31.052 29.762 0.127 0.000 1.466 347 H HN 0.383 nan 8.280 nan 0.000 0.499 348 W N 4.205 125.647 121.300 0.237 0.000 2.376 348 W HA 0.538 5.201 4.660 0.005 0.000 0.312 348 W C -0.667 175.990 176.519 0.230 0.000 1.060 348 W CA -0.496 56.980 57.345 0.217 0.000 1.221 348 W CB 0.703 30.294 29.460 0.220 0.000 1.281 348 W HN 0.357 nan 8.180 nan 0.000 0.456 349 I N 2.833 123.586 120.570 0.305 0.000 2.509 349 I HA 0.190 4.363 4.170 0.005 0.000 0.293 349 I C -0.075 176.057 176.117 0.026 0.000 1.020 349 I CA -1.116 60.242 61.300 0.096 0.000 1.088 349 I CB 1.779 39.778 38.000 -0.002 0.000 1.267 349 I HN 0.346 nan 8.210 nan 0.000 0.430 350 N N 3.642 122.295 118.700 -0.079 0.000 2.475 350 N HA 0.105 4.848 4.740 0.005 0.000 0.267 350 N C 1.038 176.474 175.510 -0.123 0.000 1.169 350 N CA -0.355 52.651 53.050 -0.074 0.000 0.947 350 N CB 1.274 39.701 38.487 -0.101 0.000 1.061 350 N HN 0.515 nan 8.380 nan 0.000 0.466 351 V N 0.821 120.749 119.914 0.024 0.000 3.041 351 V HA 0.022 4.145 4.120 0.005 0.000 0.260 351 V C 1.387 177.735 176.094 0.423 0.000 1.105 351 V CA 1.044 63.478 62.300 0.224 0.000 1.125 351 V CB -0.382 31.498 31.823 0.096 0.000 0.730 351 V HN 0.599 nan 8.190 nan 0.000 0.479 352 E N 2.162 122.463 120.200 0.169 0.000 2.112 352 E HA -0.074 4.279 4.350 0.005 0.000 0.190 352 E C 1.436 178.074 176.600 0.063 0.000 0.979 352 E CA 1.608 58.112 56.400 0.174 0.000 0.814 352 E CB -0.085 29.662 29.700 0.078 0.000 0.762 352 E HN 1.008 nan 8.360 nan 0.000 0.460 353 D N -2.466 117.739 120.400 -0.325 0.000 2.516 353 D HA 0.144 4.787 4.640 0.005 0.000 0.241 353 D C 1.211 176.809 176.300 -1.170 0.000 1.246 353 D CA 0.558 54.231 54.000 -0.545 0.000 0.808 353 D CB 0.238 40.885 40.800 -0.256 0.000 1.147 353 D HN 0.120 nan 8.370 nan 0.000 0.527 354 G N 0.708 108.447 108.800 -1.768 0.000 2.184 354 G HA2 -0.309 3.654 3.960 0.005 0.000 0.264 354 G HA3 -0.309 3.654 3.960 0.005 0.000 0.264 354 G C 0.297 174.586 174.900 -1.018 0.000 0.975 354 G CA 0.005 43.878 45.100 -2.045 0.000 0.642 354 G HN 0.333 nan 8.290 nan 0.000 0.536 355 R N -0.419 119.671 120.500 -0.683 0.000 2.641 355 R HA 0.460 4.803 4.340 0.005 0.000 0.269 355 R C 0.339 176.383 176.300 -0.427 0.000 1.074 355 R CA -0.540 55.260 56.100 -0.500 0.000 1.133 355 R CB -0.057 30.085 30.300 -0.264 0.000 1.029 355 R HN 0.126 nan 8.270 nan 0.000 0.488 356 F N 0.508 120.405 119.950 -0.088 0.000 2.443 356 F HA 0.030 4.560 4.527 0.004 0.000 0.353 356 F C 1.687 177.468 175.800 -0.031 0.000 1.101 356 F CA -0.349 57.636 58.000 -0.024 0.000 1.226 356 F CB 0.523 39.523 39.000 -0.000 0.000 1.140 356 F HN 0.298 nan 8.300 nan 0.000 0.557 357 V N -0.439 119.588 119.914 0.188 0.000 3.635 357 V HA 0.762 4.885 4.120 0.005 0.000 0.266 357 V C 0.387 176.331 176.094 -0.250 0.000 1.316 357 V CA 0.421 62.740 62.300 0.031 0.000 1.060 357 V CB -0.299 31.614 31.823 0.150 0.000 0.820 357 V HN 0.809 nan 8.190 nan 0.000 0.447 358 A N -0.132 122.589 122.820 -0.164 0.000 2.608 358 A HA 0.762 5.085 4.320 0.005 0.000 0.292 358 A C -1.354 176.184 177.584 -0.077 0.000 1.066 358 A CA -0.429 51.342 52.037 -0.444 0.000 0.676 358 A CB 1.810 19.997 19.000 -1.356 0.000 1.277 358 A HN 0.352 nan 8.150 nan 0.000 0.413 359 Q N 0.393 120.112 119.800 -0.134 0.000 2.309 359 Q HA 0.595 4.938 4.340 0.005 0.000 0.273 359 Q C -1.637 174.361 176.000 -0.004 0.000 1.040 359 Q CA -0.481 55.317 55.803 -0.009 0.000 0.834 359 Q CB 1.958 30.654 28.738 -0.071 0.000 1.345 359 Q HN 0.943 nan 8.270 nan 0.000 0.414 360 Q N 2.229 122.078 119.800 0.082 0.000 2.345 360 Q HA 0.500 4.843 4.340 0.005 0.000 0.275 360 Q C -1.761 174.244 176.000 0.009 0.000 1.063 360 Q CA -1.061 54.775 55.803 0.055 0.000 0.819 360 Q CB 2.179 30.951 28.738 0.056 0.000 1.356 360 Q HN 0.360 nan 8.270 nan 0.000 0.418 361 K N 1.859 122.180 120.400 -0.132 0.000 2.227 361 K HA 0.374 4.697 4.320 0.005 0.000 0.280 361 K C -0.685 175.730 176.600 -0.308 0.000 1.041 361 K CA -0.153 55.836 56.287 -0.497 0.000 0.905 361 K CB 1.329 33.526 32.500 -0.506 0.000 1.068 361 K HN 0.607 nan 8.250 nan 0.000 0.470 362 V N 2.245 121.965 119.914 -0.323 0.000 2.948 362 V HA 0.214 4.336 4.120 0.005 0.000 0.234 362 V C -0.172 175.696 176.094 -0.377 0.000 1.205 362 V CA 0.369 62.497 62.300 -0.288 0.000 1.234 362 V CB 0.280 31.997 31.823 -0.178 0.000 1.020 362 V HN 0.887 nan 8.190 nan 0.000 0.491 363 D N -0.257 119.879 120.400 -0.440 0.000 2.890 363 D HA 0.159 4.802 4.640 0.005 0.000 0.233 363 D C 0.679 176.726 176.300 -0.422 0.000 1.306 363 D CA 0.657 54.417 54.000 -0.401 0.000 0.929 363 D CB 2.348 42.889 40.800 -0.433 0.000 1.512 363 D HN 0.170 nan 8.370 nan 0.000 0.568 364 S N 1.478 117.034 115.700 -0.240 0.000 2.474 364 S HA -0.155 4.318 4.470 0.005 0.000 0.235 364 S C 1.718 176.208 174.600 -0.183 0.000 0.997 364 S CA 1.308 59.390 58.200 -0.197 0.000 0.949 364 S CB -0.159 62.972 63.200 -0.114 0.000 0.766 364 S HN 0.392 nan 8.310 nan 0.000 0.517 365 S N 0.805 116.389 115.700 -0.194 0.000 2.489 365 S HA 0.449 4.921 4.470 0.005 0.000 0.228 365 S C 1.198 175.676 174.600 -0.205 0.000 0.995 365 S CA 0.251 58.362 58.200 -0.150 0.000 0.934 365 S CB -0.983 62.165 63.200 -0.086 0.000 0.771 365 S HN 1.661 nan 8.310 nan 0.000 0.522 366 G N 0.204 108.764 108.800 -0.400 0.000 2.662 366 G HA2 0.088 4.051 3.960 0.005 0.000 0.686 366 G HA3 0.088 4.051 3.960 0.005 0.000 0.686 366 G C -1.051 173.557 174.900 -0.487 0.000 1.271 366 G CA -0.785 44.072 45.100 -0.406 0.000 0.816 366 G HN 0.290 nan 8.290 nan 0.000 0.608 367 F N 0.576 120.530 119.950 0.007 0.000 2.477 367 F HA 0.674 5.204 4.527 0.004 0.000 0.335 367 F C 1.003 176.815 175.800 0.020 0.000 1.130 367 F CA -0.428 57.574 58.000 0.003 0.000 0.948 367 F CB 2.214 41.200 39.000 -0.023 0.000 1.154 367 F HN 0.756 nan 8.300 nan 0.000 0.439 368 Q N 1.000 120.925 119.800 0.208 0.000 2.404 368 Q HA 0.144 4.487 4.340 0.005 0.000 0.262 368 Q C 0.482 176.519 176.000 0.062 0.000 0.846 368 Q CA 0.440 56.313 55.803 0.117 0.000 0.978 368 Q CB 0.468 29.245 28.738 0.065 0.000 1.156 368 Q HN 0.655 nan 8.270 nan 0.000 0.548 369 T N -0.352 114.235 114.554 0.056 0.000 2.833 369 T HA 0.228 4.581 4.350 0.005 0.000 0.312 369 T C 0.212 174.904 174.700 -0.013 0.000 1.085 369 T CA -0.420 61.688 62.100 0.014 0.000 0.955 369 T CB 0.333 69.238 68.868 0.062 0.000 1.353 369 T HN 0.418 nan 8.240 nan 0.000 0.544 370 E N 0.976 121.131 120.200 -0.074 0.000 2.266 370 E HA 0.429 4.781 4.350 0.005 0.000 0.277 370 E C -2.730 173.790 176.600 -0.134 0.000 1.018 370 E CA -2.403 53.918 56.400 -0.132 0.000 0.840 370 E CB 0.655 30.215 29.700 -0.232 0.000 1.082 370 E HN 0.306 nan 8.360 nan 0.000 0.395 371 P HA 0.044 nan 4.420 nan 0.000 0.272 371 P C -0.670 176.530 177.300 -0.168 0.000 1.223 371 P CA -0.439 62.534 63.100 -0.212 0.000 0.784 371 P CB 0.842 32.376 31.700 -0.277 0.000 0.923 372 V N 1.432 121.254 119.914 -0.154 0.000 2.444 372 V HA 0.584 4.707 4.120 0.005 0.000 0.294 372 V C 0.083 176.105 176.094 -0.120 0.000 1.022 372 V CA -0.728 61.516 62.300 -0.093 0.000 0.850 372 V CB 1.338 33.154 31.823 -0.013 0.000 0.992 372 V HN 0.715 nan 8.190 nan 0.000 0.426 373 A N 4.227 127.001 122.820 -0.076 0.000 2.285 373 A HA 0.965 5.288 4.320 0.005 0.000 0.310 373 A C -0.092 177.514 177.584 0.037 0.000 1.266 373 A CA -0.058 51.959 52.037 -0.034 0.000 0.832 373 A CB 0.982 19.998 19.000 0.028 0.000 1.163 373 A HN 1.487 nan 8.150 nan 0.000 0.499 374 A N 2.621 125.474 122.820 0.056 0.000 2.589 374 A HA 0.683 5.006 4.320 0.005 0.000 0.296 374 A C -0.524 177.113 177.584 0.089 0.000 1.062 374 A CA -0.423 51.657 52.037 0.071 0.000 0.686 374 A CB 0.682 19.718 19.000 0.060 0.000 1.282 374 A HN 0.901 nan 8.150 nan 0.000 0.404 375 D N 0.738 121.189 120.400 0.084 0.000 2.751 375 D HA -0.181 4.461 4.640 0.005 0.000 0.233 375 D C 1.175 177.536 176.300 0.101 0.000 1.149 375 D CA 2.991 57.040 54.000 0.082 0.000 0.682 375 D CB -1.293 39.553 40.800 0.075 0.000 1.068 375 D HN 2.244 nan 8.370 nan 0.000 0.429 376 G N -0.892 107.985 108.800 0.129 0.000 2.184 376 G HA2 -0.373 3.590 3.960 0.005 0.000 0.264 376 G HA3 -0.373 3.590 3.960 0.005 0.000 0.264 376 G C 0.350 175.427 174.900 0.295 0.000 0.975 376 G CA 0.957 46.154 45.100 0.162 0.000 0.642 376 G HN 0.511 nan 8.290 nan 0.000 0.536 377 K N -0.792 119.749 120.400 0.236 0.000 2.221 377 K HA 0.761 5.084 4.320 0.005 0.000 0.243 377 K C -1.002 175.517 176.600 -0.136 0.000 0.968 377 K CA -1.099 55.261 56.287 0.121 0.000 0.846 377 K CB 2.181 34.714 32.500 0.055 0.000 1.141 377 K HN 0.141 nan 8.250 nan 0.000 0.434 378 L N 3.181 124.130 121.223 -0.457 0.000 2.343 378 L HA 0.449 4.792 4.340 0.005 0.000 0.278 378 L C -1.682 174.942 176.870 -0.409 0.000 0.996 378 L CA -0.333 54.101 54.840 -0.677 0.000 0.831 378 L CB 0.906 42.204 42.059 -1.269 0.000 1.232 378 L HN 0.500 nan 8.230 nan 0.000 0.413 379 L N 5.931 126.972 121.223 -0.303 0.000 2.342 379 L HA 0.702 5.045 4.340 0.005 0.000 0.271 379 L C -0.723 176.011 176.870 -0.226 0.000 1.008 379 L CA -0.696 53.997 54.840 -0.245 0.000 0.818 379 L CB 2.260 44.237 42.059 -0.137 0.000 1.296 379 L HN 0.633 nan 8.230 nan 0.000 0.427 380 I N 1.259 121.711 120.570 -0.196 0.000 2.842 380 I HA 0.271 4.444 4.170 0.005 0.000 0.297 380 I C -1.562 174.547 176.117 -0.014 0.000 1.380 380 I CA -0.233 60.947 61.300 -0.200 0.000 1.018 380 I CB 2.659 40.361 38.000 -0.495 0.000 1.311 380 I HN 0.696 nan 8.210 nan 0.000 0.439 381 Q N 5.349 125.191 119.800 0.069 0.000 2.322 381 Q HA 0.747 5.089 4.340 0.005 0.000 0.265 381 Q C -0.871 175.341 176.000 0.355 0.000 0.985 381 Q CA -0.607 55.316 55.803 0.200 0.000 0.849 381 Q CB 1.948 30.763 28.738 0.127 0.000 1.274 381 Q HN 0.779 nan 8.270 nan 0.000 0.449 382 A N 3.471 126.571 122.820 0.467 0.000 2.296 382 A HA 0.201 4.523 4.320 0.005 0.000 0.264 382 A C 0.491 178.171 177.584 0.160 0.000 1.097 382 A CA -0.221 52.028 52.037 0.353 0.000 0.811 382 A CB 0.497 19.605 19.000 0.181 0.000 1.072 382 A HN 1.003 nan 8.150 nan 0.000 0.495 383 K N -0.054 120.383 120.400 0.062 0.000 2.152 383 K HA -0.157 4.166 4.320 0.005 0.000 0.206 383 K C 0.680 177.310 176.600 0.050 0.000 1.048 383 K CA 1.711 58.028 56.287 0.051 0.000 0.933 383 K CB -0.086 32.423 32.500 0.016 0.000 0.721 383 K HN 0.856 nan 8.250 nan 0.000 0.447 384 D N -1.013 119.409 120.400 0.037 0.000 2.336 384 D HA 0.007 4.650 4.640 0.005 0.000 0.229 384 D C 1.058 177.386 176.300 0.046 0.000 1.061 384 D CA 0.804 54.826 54.000 0.036 0.000 0.875 384 D CB 0.311 41.123 40.800 0.020 0.000 0.904 384 D HN 0.283 nan 8.370 nan 0.000 0.525 385 G N -0.578 108.261 108.800 0.065 0.000 2.234 385 G HA2 -0.261 3.702 3.960 0.005 0.000 0.235 385 G HA3 -0.261 3.702 3.960 0.005 0.000 0.235 385 G C 0.477 175.414 174.900 0.061 0.000 0.997 385 G CA 0.162 45.296 45.100 0.057 0.000 0.623 385 G HN 0.450 nan 8.290 nan 0.000 0.514 386 T N 1.721 116.320 114.554 0.074 0.000 2.867 386 T HA 0.432 4.785 4.350 0.005 0.000 0.297 386 T C 0.488 175.210 174.700 0.036 0.000 0.989 386 T CA 0.271 62.380 62.100 0.015 0.000 1.159 386 T CB 2.046 70.919 68.868 0.008 0.000 0.928 386 T HN 0.486 nan 8.240 nan 0.000 0.538 387 V N 4.719 124.596 119.914 -0.062 0.000 2.439 387 V HA 0.388 4.511 4.120 0.005 0.000 0.282 387 V C -0.731 175.194 176.094 -0.282 0.000 1.039 387 V CA -0.726 61.560 62.300 -0.023 0.000 0.913 387 V CB 0.639 32.512 31.823 0.083 0.000 0.983 387 V HN 0.754 nan 8.190 nan 0.000 0.460 388 Y N 2.044 122.223 120.300 -0.202 0.000 2.393 388 Y HA 0.528 5.080 4.550 0.005 0.000 0.341 388 Y C 0.472 175.928 175.900 -0.741 0.000 0.988 388 Y CA -0.344 57.510 58.100 -0.410 0.000 1.078 388 Y CB 2.204 40.531 38.460 -0.222 0.000 1.203 388 Y HN 0.559 nan 8.280 nan 0.000 0.453 389 S N 4.181 119.239 115.700 -1.070 0.000 2.462 389 S HA 0.654 5.127 4.470 0.005 0.000 0.294 389 S C -1.004 173.330 174.600 -0.445 0.000 1.144 389 S CA -0.608 57.059 58.200 -0.889 0.000 1.088 389 S CB 0.074 62.457 63.200 -1.362 0.000 1.009 389 S HN 0.454 nan 8.310 nan 0.000 0.484 390 I N 4.146 124.553 120.570 -0.273 0.000 2.412 390 I HA 0.329 4.502 4.170 0.005 0.000 0.296 390 I C 0.273 176.406 176.117 0.026 0.000 0.987 390 I CA -0.445 60.798 61.300 -0.094 0.000 1.180 390 I CB 1.446 39.402 38.000 -0.073 0.000 1.340 390 I HN 0.534 nan 8.210 nan 0.000 0.455 391 T N 5.929 120.543 114.554 0.099 0.000 2.758 391 T HA 0.316 4.669 4.350 0.005 0.000 0.285 391 T C 0.588 175.402 174.700 0.190 0.000 0.981 391 T CA -0.532 61.656 62.100 0.146 0.000 0.965 391 T CB 1.487 70.404 68.868 0.082 0.000 0.927 391 T HN 0.405 nan 8.240 nan 0.000 0.448 392 R N 0.000 120.651 120.500 0.252 0.000 2.786 392 R HA 0.000 4.343 4.340 0.005 0.000 0.208 392 R CA 0.000 56.134 56.100 0.057 0.000 0.921 392 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 392 R HN 0.000 nan 8.270 nan 0.000 0.535