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 3gli_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRWYPWLRPD FEKLVASYQA GRGHHALLIQ ALPGMGDDAL IYALSRYLLC DATA SEQUENCE QQPQGHKSCG HCRGCQLMQA GTHPDYYTLA PEKGKNTLGV DAVREVTEKL DATA SEQUENCE NEHARLGGAK VVWVTDAALL TDAAANALLK TLEEPPAETW FFLATREPER DATA SEQUENCE LLATLRSRCR LHYLAPPPEQ YAVTWLSREV TMSQDALLAA LRLSAGSPGA DATA SEQUENCE ALALFQGDNW QARETLCQAL AYSVPSGDWY SLLAALNHEQ APARLHWLAT DATA SEQUENCE LLMDALKRHH GAAQVTNVDV PGLVAELANH LSPSRLQAIL GDVCHIREQL DATA SEQUENCE MSVTGINREL LITDLLLRIE HYLQPGVVLP VPHL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 2 R N 2.955 123.334 120.500 -0.201 0.000 2.854 2 R HA 0.655 4.997 4.340 0.003 0.000 0.271 2 R C -2.326 173.655 176.300 -0.533 0.000 0.996 2 R CA -0.426 55.464 56.100 -0.349 0.000 0.961 2 R CB 1.749 31.791 30.300 -0.431 0.000 1.182 2 R HN 0.734 nan 8.270 nan 0.000 0.479 3 W N 4.161 125.098 121.300 -0.606 0.000 2.361 3 W HA 0.378 5.039 4.660 0.003 0.000 0.314 3 W C -1.520 174.601 176.519 -0.663 0.000 1.041 3 W CA -0.346 56.642 57.345 -0.595 0.000 1.241 3 W CB 0.863 30.084 29.460 -0.399 0.000 1.279 3 W HN 0.455 nan 8.180 nan 0.000 0.436 4 Y N 6.914 126.595 120.300 -1.032 0.000 2.361 4 Y HA 0.309 4.861 4.550 0.003 0.000 0.332 4 Y C -1.311 173.420 175.900 -1.948 0.000 1.101 4 Y CA -2.906 54.253 58.100 -1.568 0.000 1.137 4 Y CB 0.738 37.859 38.460 -2.232 0.000 1.207 4 Y HN 0.323 nan 8.280 nan 0.000 0.463 5 P HA -0.113 nan 4.420 nan 0.000 0.226 5 P C 0.375 177.364 177.300 -0.520 0.000 1.153 5 P CA 1.174 63.845 63.100 -0.715 0.000 0.777 5 P CB -0.095 31.385 31.700 -0.366 0.000 0.794 6 W N -1.670 119.430 121.300 -0.334 0.000 3.405 6 W HA 0.354 5.016 4.660 0.003 0.000 0.300 6 W C 0.817 177.173 176.519 -0.271 0.000 1.286 6 W CA -0.170 57.032 57.345 -0.237 0.000 1.762 6 W CB -1.432 27.927 29.460 -0.168 0.000 1.087 6 W HN -0.157 nan 8.180 nan 0.000 0.703 7 L N 0.332 121.180 121.223 -0.624 0.000 2.357 7 L HA 0.219 4.560 4.340 0.003 0.000 0.211 7 L C 2.762 179.540 176.870 -0.154 0.000 1.075 7 L CA 0.096 54.641 54.840 -0.492 0.000 0.830 7 L CB -0.487 40.944 42.059 -1.045 0.000 0.996 7 L HN -0.123 nan 8.230 nan 0.000 0.467 8 R N 0.431 120.848 120.500 -0.138 0.000 2.159 8 R HA -0.227 4.115 4.340 0.003 0.000 0.252 8 R C -0.615 175.778 176.300 0.155 0.000 1.144 8 R CA 2.319 58.541 56.100 0.203 0.000 0.961 8 R CB -1.312 29.095 30.300 0.179 0.000 0.877 8 R HN 0.338 nan 8.270 nan 0.000 0.444 9 P HA -0.016 nan 4.420 nan 0.000 0.215 9 P C 0.296 177.640 177.300 0.074 0.000 1.160 9 P CA 1.052 64.184 63.100 0.053 0.000 0.869 9 P CB 0.049 31.765 31.700 0.027 0.000 0.782 10 D N -0.819 119.641 120.400 0.099 0.000 2.123 10 D HA -0.186 4.456 4.640 0.003 0.000 0.196 10 D C 1.768 178.105 176.300 0.062 0.000 0.992 10 D CA 1.023 55.106 54.000 0.137 0.000 0.833 10 D CB -1.121 39.807 40.800 0.213 0.000 0.954 10 D HN 0.121 nan 8.370 nan 0.000 0.455 11 F N 1.734 121.662 119.950 -0.037 0.000 2.026 11 F HA -0.203 4.326 4.527 0.003 0.000 0.296 11 F C 2.260 177.997 175.800 -0.105 0.000 1.133 11 F CA 1.710 59.679 58.000 -0.052 0.000 1.188 11 F CB -0.137 38.893 39.000 0.050 0.000 0.968 11 F HN -0.118 nan 8.300 nan 0.000 0.476 12 E N 0.116 120.274 120.200 -0.070 0.000 2.070 12 E HA -0.261 4.090 4.350 0.003 0.000 0.197 12 E C 2.153 178.613 176.600 -0.233 0.000 1.004 12 E CA 1.505 57.714 56.400 -0.318 0.000 0.805 12 E CB -0.138 29.436 29.700 -0.211 0.000 0.744 12 E HN 0.288 nan 8.360 nan 0.000 0.451 13 K N 0.666 120.997 120.400 -0.114 0.000 2.002 13 K HA -0.117 4.204 4.320 0.003 0.000 0.209 13 K C 2.274 178.809 176.600 -0.108 0.000 1.048 13 K CA 0.909 57.157 56.287 -0.064 0.000 0.930 13 K CB -0.669 31.838 32.500 0.012 0.000 0.714 13 K HN 0.203 nan 8.250 nan 0.000 0.438 14 L N 0.674 121.800 121.223 -0.161 0.000 2.012 14 L HA -0.191 4.150 4.340 0.003 0.000 0.210 14 L C 2.460 179.255 176.870 -0.124 0.000 1.073 14 L CA 1.054 55.802 54.840 -0.153 0.000 0.748 14 L CB -0.660 41.289 42.059 -0.183 0.000 0.891 14 L HN -0.089 nan 8.230 nan 0.000 0.431 15 V N 0.116 119.816 119.914 -0.358 0.000 2.392 15 V HA -0.311 3.811 4.120 0.003 0.000 0.249 15 V C 2.762 178.729 176.094 -0.211 0.000 1.059 15 V CA 1.691 63.738 62.300 -0.421 0.000 1.051 15 V CB -0.915 30.381 31.823 -0.879 0.000 0.658 15 V HN 0.496 nan 8.190 nan 0.000 0.455 16 A N 1.009 123.743 122.820 -0.143 0.000 1.865 16 A HA -0.267 4.054 4.320 0.003 0.000 0.217 16 A C 2.569 180.111 177.584 -0.070 0.000 1.191 16 A CA 2.714 54.710 52.037 -0.067 0.000 0.623 16 A CB -0.967 18.017 19.000 -0.027 0.000 0.826 16 A HN 0.699 nan 8.150 nan 0.000 0.444 17 S N -1.080 114.558 115.700 -0.105 0.000 2.359 17 S HA -0.250 4.222 4.470 0.003 0.000 0.224 17 S C 1.885 176.388 174.600 -0.162 0.000 1.035 17 S CA 1.655 59.768 58.200 -0.145 0.000 1.018 17 S CB -0.967 62.104 63.200 -0.215 0.000 0.876 17 S HN 0.543 nan 8.310 nan 0.000 0.448 18 Y N 2.194 122.436 120.300 -0.097 0.000 2.128 18 Y HA -0.107 4.445 4.550 0.003 0.000 0.284 18 Y C 3.042 178.924 175.900 -0.030 0.000 1.154 18 Y CA 1.566 59.596 58.100 -0.116 0.000 1.149 18 Y CB -0.815 37.563 38.460 -0.138 0.000 0.976 18 Y HN 0.327 nan 8.280 nan 0.000 0.505 19 Q N -0.719 119.152 119.800 0.118 0.000 2.181 19 Q HA -0.195 4.147 4.340 0.003 0.000 0.205 19 Q C 2.448 178.485 176.000 0.061 0.000 0.980 19 Q CA 1.107 56.974 55.803 0.106 0.000 0.862 19 Q CB -0.310 28.413 28.738 -0.024 0.000 0.905 19 Q HN 0.543 nan 8.270 nan 0.000 0.429 20 A N -0.297 122.539 122.820 0.026 0.000 2.019 20 A HA -0.013 4.309 4.320 0.003 0.000 0.219 20 A C 1.736 179.350 177.584 0.050 0.000 1.164 20 A CA 1.539 53.590 52.037 0.024 0.000 0.644 20 A CB -0.477 18.526 19.000 0.006 0.000 0.805 20 A HN 0.539 nan 8.150 nan 0.000 0.449 21 G N -1.575 107.267 108.800 0.069 0.000 2.195 21 G HA2 -0.241 3.721 3.960 0.003 0.000 0.224 21 G HA3 -0.241 3.721 3.960 0.003 0.000 0.224 21 G C 0.753 175.734 174.900 0.134 0.000 0.990 21 G CA 0.306 45.473 45.100 0.112 0.000 0.639 21 G HN 0.597 nan 8.290 nan 0.000 0.514 22 R N 0.969 121.508 120.500 0.066 0.000 2.466 22 R HA 0.422 4.764 4.340 0.003 0.000 0.279 22 R C 1.358 177.658 176.300 -0.000 0.000 0.976 22 R CA 0.125 56.259 56.100 0.056 0.000 1.081 22 R CB 0.576 30.893 30.300 0.028 0.000 1.215 22 R HN 0.379 nan 8.270 nan 0.000 0.546 23 G N 0.505 109.253 108.800 -0.087 0.000 2.594 23 G HA2 -0.076 3.885 3.960 0.003 0.000 0.243 23 G HA3 -0.076 3.885 3.960 0.003 0.000 0.243 23 G C -0.713 174.213 174.900 0.045 0.000 1.229 23 G CA -0.257 44.616 45.100 -0.379 0.000 0.843 23 G HN 0.213 nan 8.290 nan 0.000 0.578 24 H N 0.043 119.060 119.070 -0.088 0.000 2.473 24 H HA 0.150 4.708 4.556 0.003 0.000 0.327 24 H C 1.305 176.802 175.328 0.283 0.000 1.105 24 H CA -0.344 55.752 56.048 0.080 0.000 1.280 24 H CB 0.962 30.695 29.762 -0.048 0.000 1.450 24 H HN 0.793 nan 8.280 nan 0.000 0.492 25 H N 2.345 121.642 119.070 0.379 0.000 2.512 25 H HA 0.201 4.758 4.556 0.003 0.000 0.279 25 H C -0.319 175.269 175.328 0.432 0.000 0.999 25 H CA 0.426 56.722 56.048 0.412 0.000 1.283 25 H CB 0.459 30.208 29.762 -0.022 0.000 1.421 25 H HN 0.370 nan 8.280 nan 0.000 0.554 26 A N 2.421 125.420 122.820 0.299 0.000 2.536 26 A HA 0.418 4.739 4.320 0.003 0.000 0.329 26 A C -0.818 176.873 177.584 0.178 0.000 1.321 26 A CA -0.608 51.611 52.037 0.303 0.000 0.804 26 A CB 0.353 19.485 19.000 0.220 0.000 1.126 26 A HN 0.240 nan 8.150 nan 0.000 0.480 27 L N 2.167 123.515 121.223 0.207 0.000 2.350 27 L HA 0.663 5.005 4.340 0.003 0.000 0.275 27 L C -0.608 176.413 176.870 0.253 0.000 1.099 27 L CA -0.530 54.447 54.840 0.229 0.000 0.808 27 L CB 1.471 43.801 42.059 0.453 0.000 1.149 27 L HN 0.570 nan 8.230 nan 0.000 0.442 28 L N 6.061 127.403 121.223 0.199 0.000 2.377 28 L HA 0.557 4.898 4.340 0.003 0.000 0.270 28 L C -0.995 176.022 176.870 0.244 0.000 0.991 28 L CA -0.026 54.941 54.840 0.212 0.000 0.851 28 L CB 0.927 43.063 42.059 0.129 0.000 1.218 28 L HN 0.491 nan 8.230 nan 0.000 0.420 29 I N 4.768 125.514 120.570 0.294 0.000 2.342 29 I HA 0.299 4.470 4.170 0.003 0.000 0.291 29 I C -0.057 176.220 176.117 0.266 0.000 1.010 29 I CA -0.337 61.147 61.300 0.307 0.000 1.308 29 I CB 1.385 39.569 38.000 0.306 0.000 1.400 29 I HN 0.676 nan 8.210 nan 0.000 0.488 30 Q N 6.605 126.564 119.800 0.265 0.000 2.325 30 Q HA 0.832 5.174 4.340 0.003 0.000 0.262 30 Q C -1.248 174.936 176.000 0.308 0.000 0.968 30 Q CA -0.785 55.161 55.803 0.238 0.000 0.877 30 Q CB 2.188 31.022 28.738 0.159 0.000 1.253 30 Q HN 0.690 nan 8.270 nan 0.000 0.448 31 A N 3.410 126.378 122.820 0.246 0.000 2.594 31 A HA 0.552 4.873 4.320 0.003 0.000 0.295 31 A C -0.989 176.705 177.584 0.183 0.000 1.071 31 A CA -0.990 51.190 52.037 0.238 0.000 0.685 31 A CB 1.188 20.318 19.000 0.217 0.000 1.285 31 A HN 0.780 nan 8.150 nan 0.000 0.405 32 L N 2.196 123.514 121.223 0.159 0.000 2.473 32 L HA 0.294 4.635 4.340 0.003 0.000 0.268 32 L C -1.617 175.329 176.870 0.126 0.000 1.215 32 L CA -1.476 53.434 54.840 0.116 0.000 0.823 32 L CB 0.234 42.343 42.059 0.083 0.000 1.099 32 L HN 0.523 nan 8.230 nan 0.000 0.483 33 P HA -0.028 nan 4.420 nan 0.000 0.270 33 P C 0.744 178.129 177.300 0.141 0.000 1.227 33 P CA 0.615 63.795 63.100 0.134 0.000 0.788 33 P CB 0.544 32.310 31.700 0.110 0.000 0.926 34 G N 0.662 109.572 108.800 0.184 0.000 2.382 34 G HA2 -0.350 3.611 3.960 0.003 0.000 0.259 34 G HA3 -0.350 3.611 3.960 0.003 0.000 0.259 34 G C 1.115 176.138 174.900 0.205 0.000 1.009 34 G CA 0.530 45.750 45.100 0.200 0.000 0.625 34 G HN 0.427 nan 8.290 nan 0.000 0.541 35 M N 0.948 120.663 119.600 0.191 0.000 2.629 35 M HA 0.149 4.631 4.480 0.003 0.000 0.257 35 M C 1.975 178.546 176.300 0.451 0.000 1.071 35 M CA 1.510 56.950 55.300 0.232 0.000 1.077 35 M CB -1.466 31.228 32.600 0.157 0.000 1.423 35 M HN 1.544 nan 8.290 nan 0.000 0.508 36 G N 1.970 111.050 108.800 0.468 0.000 2.256 36 G HA2 -0.243 3.719 3.960 0.003 0.000 0.272 36 G HA3 -0.243 3.719 3.960 0.003 0.000 0.272 36 G C 0.463 175.494 174.900 0.217 0.000 1.076 36 G CA 0.576 45.929 45.100 0.421 0.000 0.882 36 G HN 0.625 nan 8.290 nan 0.000 0.497 37 D N 0.742 121.280 120.400 0.229 0.000 2.117 37 D HA -0.150 4.491 4.640 0.003 0.000 0.198 37 D C 1.763 178.151 176.300 0.146 0.000 0.982 37 D CA 1.396 55.513 54.000 0.195 0.000 0.828 37 D CB -0.443 40.503 40.800 0.242 0.000 0.967 37 D HN 0.454 nan 8.370 nan 0.000 0.464 38 D N 2.418 122.935 120.400 0.195 0.000 2.133 38 D HA -0.189 4.453 4.640 0.003 0.000 0.195 38 D C 2.106 178.371 176.300 -0.059 0.000 0.997 38 D CA 2.015 56.096 54.000 0.135 0.000 0.840 38 D CB -0.780 40.219 40.800 0.333 0.000 0.947 38 D HN 0.363 nan 8.370 nan 0.000 0.452 39 A N 0.090 122.917 122.820 0.011 0.000 2.015 39 A HA -0.001 4.321 4.320 0.003 0.000 0.219 39 A C 2.264 179.918 177.584 0.116 0.000 1.163 39 A CA 1.243 53.314 52.037 0.056 0.000 0.646 39 A CB -0.774 18.258 19.000 0.052 0.000 0.806 39 A HN 0.295 nan 8.150 nan 0.000 0.448 40 L N -0.028 121.226 121.223 0.051 0.000 2.056 40 L HA -0.070 4.272 4.340 0.003 0.000 0.207 40 L C 2.219 179.047 176.870 -0.070 0.000 1.078 40 L CA 1.573 56.460 54.840 0.078 0.000 0.749 40 L CB -0.265 41.829 42.059 0.058 0.000 0.901 40 L HN 0.416 nan 8.230 nan 0.000 0.433 41 I N -1.614 118.824 120.570 -0.220 0.000 2.142 41 I HA -0.328 3.844 4.170 0.003 0.000 0.240 41 I C 2.436 178.238 176.117 -0.525 0.000 1.078 41 I CA 1.693 62.668 61.300 -0.542 0.000 1.343 41 I CB -0.747 36.837 38.000 -0.693 0.000 1.046 41 I HN 0.302 nan 8.210 nan 0.000 0.405 42 Y N 2.010 122.001 120.300 -0.514 0.000 2.081 42 Y HA -0.348 4.204 4.550 0.003 0.000 0.280 42 Y C 2.685 178.419 175.900 -0.276 0.000 1.163 42 Y CA 1.836 59.703 58.100 -0.388 0.000 1.135 42 Y CB -0.499 37.781 38.460 -0.301 0.000 0.970 42 Y HN 0.152 nan 8.280 nan 0.000 0.498 43 A N -0.145 122.614 122.820 -0.103 0.000 1.917 43 A HA -0.220 4.102 4.320 0.003 0.000 0.219 43 A C 2.254 179.839 177.584 0.001 0.000 1.182 43 A CA 2.151 54.124 52.037 -0.106 0.000 0.633 43 A CB -1.175 17.740 19.000 -0.142 0.000 0.819 43 A HN 0.561 nan 8.150 nan 0.000 0.448 44 L N -0.887 120.268 121.223 -0.113 0.000 2.179 44 L HA -0.085 4.257 4.340 0.003 0.000 0.208 44 L C 2.814 179.491 176.870 -0.321 0.000 1.096 44 L CA 1.071 55.758 54.840 -0.255 0.000 0.779 44 L CB -0.328 41.398 42.059 -0.556 0.000 0.922 44 L HN 0.297 nan 8.230 nan 0.000 0.443 45 S N -0.327 115.121 115.700 -0.421 0.000 2.344 45 S HA -0.143 4.329 4.470 0.003 0.000 0.217 45 S C 2.058 176.439 174.600 -0.365 0.000 1.033 45 S CA 0.991 59.009 58.200 -0.304 0.000 1.017 45 S CB -0.236 62.790 63.200 -0.290 0.000 0.941 45 S HN 0.302 nan 8.310 nan 0.000 0.430 46 R N 0.165 120.359 120.500 -0.510 0.000 2.154 46 R HA -0.149 4.193 4.340 0.003 0.000 0.248 46 R C 2.034 178.198 176.300 -0.226 0.000 1.155 46 R CA 1.404 57.246 56.100 -0.430 0.000 0.979 46 R CB -0.956 29.095 30.300 -0.416 0.000 0.869 46 R HN 0.582 nan 8.270 nan 0.000 0.452 47 Y N 1.253 121.402 120.300 -0.251 0.000 2.200 47 Y HA -0.108 4.444 4.550 0.003 0.000 0.290 47 Y C 2.167 177.945 175.900 -0.202 0.000 1.137 47 Y CA 1.249 59.240 58.100 -0.182 0.000 1.163 47 Y CB -0.354 38.011 38.460 -0.158 0.000 0.988 47 Y HN -0.096 nan 8.280 nan 0.000 0.518 48 L N -0.092 120.913 121.223 -0.364 0.000 2.005 48 L HA -0.166 4.176 4.340 0.003 0.000 0.207 48 L C 1.512 178.202 176.870 -0.301 0.000 1.072 48 L CA 1.070 55.663 54.840 -0.411 0.000 0.744 48 L CB -0.770 41.122 42.059 -0.279 0.000 0.895 48 L HN 0.182 nan 8.230 nan 0.000 0.433 49 L N 0.038 121.097 121.223 -0.274 0.000 2.930 49 L HA 0.025 4.367 4.340 0.003 0.000 0.250 49 L C 0.021 176.761 176.870 -0.217 0.000 1.320 49 L CA -0.319 54.359 54.840 -0.270 0.000 1.163 49 L CB -0.666 41.087 42.059 -0.509 0.000 1.542 49 L HN 0.227 nan 8.230 nan 0.000 0.428 50 C N 0.472 119.629 119.300 -0.238 0.000 2.316 50 C HA 0.259 4.721 4.460 0.003 0.000 0.324 50 C C 1.443 176.338 174.990 -0.159 0.000 1.226 50 C CA -0.454 58.449 59.018 -0.192 0.000 1.450 50 C CB 1.152 28.761 27.740 -0.218 0.000 2.123 50 C HN 0.650 nan 8.230 nan 0.000 0.454 51 Q N 1.527 121.277 119.800 -0.085 0.000 2.389 51 Q HA -0.009 4.333 4.340 0.003 0.000 0.204 51 Q C 0.807 176.780 176.000 -0.045 0.000 0.944 51 Q CA 0.749 56.520 55.803 -0.054 0.000 0.908 51 Q CB 0.308 29.034 28.738 -0.021 0.000 1.002 51 Q HN 0.688 nan 8.270 nan 0.000 0.493 52 Q N 0.137 119.911 119.800 -0.044 0.000 2.227 52 Q HA 0.208 4.550 4.340 0.003 0.000 0.332 52 Q C -2.559 173.430 176.000 -0.017 0.000 0.878 52 Q CA -1.803 53.986 55.803 -0.022 0.000 1.120 52 Q CB 0.757 29.494 28.738 -0.002 0.000 1.315 52 Q HN 0.026 nan 8.270 nan 0.000 0.414 53 P HA -0.021 nan 4.420 nan 0.000 0.269 53 P C -0.756 176.563 177.300 0.031 0.000 1.217 53 P CA 0.247 63.347 63.100 -0.000 0.000 0.783 53 P CB 0.546 32.242 31.700 -0.006 0.000 0.898 54 Q N 1.074 120.905 119.800 0.051 0.000 2.815 54 Q HA 0.430 4.772 4.340 0.003 0.000 0.329 54 Q C 0.769 176.790 176.000 0.035 0.000 1.037 54 Q CA -0.148 55.676 55.803 0.036 0.000 1.002 54 Q CB 0.489 29.246 28.738 0.031 0.000 1.274 54 Q HN 0.806 nan 8.270 nan 0.000 0.452 55 G N 0.567 109.379 108.800 0.020 0.000 2.514 55 G HA2 -0.400 3.561 3.960 0.003 0.000 0.265 55 G HA3 -0.400 3.561 3.960 0.003 0.000 0.265 55 G C 0.312 175.191 174.900 -0.035 0.000 1.150 55 G CA 0.432 45.501 45.100 -0.052 0.000 0.959 55 G HN 0.734 nan 8.290 nan 0.000 0.556 56 H N 1.718 120.791 119.070 0.005 0.000 2.491 56 H HA 0.135 4.693 4.556 0.003 0.000 0.290 56 H C 1.446 176.827 175.328 0.088 0.000 1.050 56 H CA 1.414 57.449 56.048 -0.023 0.000 1.309 56 H CB 0.008 29.814 29.762 0.074 0.000 1.392 56 H HN 0.405 nan 8.280 nan 0.000 0.554 57 K N 0.735 121.238 120.400 0.173 0.000 2.090 57 K HA 0.246 4.568 4.320 0.003 0.000 0.249 57 K C 0.009 176.664 176.600 0.090 0.000 0.995 57 K CA -0.510 55.828 56.287 0.086 0.000 0.914 57 K CB 1.475 33.981 32.500 0.010 0.000 1.057 57 K HN 0.010 nan 8.250 nan 0.000 0.462 58 S N -0.109 115.597 115.700 0.009 0.000 2.442 58 S HA 0.098 4.570 4.470 0.003 0.000 0.297 58 S C 1.365 175.934 174.600 -0.052 0.000 1.131 58 S CA -0.974 57.209 58.200 -0.029 0.000 1.092 58 S CB 0.340 63.488 63.200 -0.087 0.000 0.998 58 S HN 0.849 nan 8.310 nan 0.000 0.478 59 C N 2.472 121.757 119.300 -0.025 0.000 2.376 59 C HA 0.271 4.733 4.460 0.003 0.000 0.275 59 C C 2.408 177.311 174.990 -0.145 0.000 1.200 59 C CA 0.998 60.027 59.018 0.017 0.000 1.756 59 C CB -2.158 25.639 27.740 0.094 0.000 2.050 59 C HN 1.777 nan 8.230 nan 0.000 0.460 60 G N -0.046 108.606 108.800 -0.246 0.000 2.308 60 G HA2 -0.230 3.732 3.960 0.003 0.000 0.221 60 G HA3 -0.230 3.732 3.960 0.003 0.000 0.221 60 G C 0.486 175.113 174.900 -0.455 0.000 1.032 60 G CA 0.647 45.471 45.100 -0.459 0.000 0.623 60 G HN 0.741 nan 8.290 nan 0.000 0.506 61 H N 0.392 119.443 119.070 -0.031 0.000 2.622 61 H HA 0.428 4.986 4.556 0.003 0.000 0.269 61 H C 1.877 177.190 175.328 -0.024 0.000 0.977 61 H CA 0.172 56.205 56.048 -0.025 0.000 1.179 61 H CB -0.270 29.479 29.762 -0.023 0.000 1.458 61 H HN 0.838 nan 8.280 nan 0.000 0.531 62 C N 0.511 119.845 119.300 0.056 0.000 2.604 62 C HA 0.283 4.744 4.460 0.003 0.000 0.396 62 C C 1.939 176.933 174.990 0.006 0.000 1.282 62 C CA -0.877 58.157 59.018 0.026 0.000 2.292 62 C CB 1.532 29.277 27.740 0.007 0.000 2.633 62 C HN 0.522 nan 8.230 nan 0.000 0.620 63 R N 1.696 122.198 120.500 0.003 0.000 2.139 63 R HA -0.075 4.266 4.340 0.003 0.000 0.243 63 R C 2.321 178.616 176.300 -0.007 0.000 1.145 63 R CA 1.817 57.912 56.100 -0.007 0.000 0.976 63 R CB -0.811 29.480 30.300 -0.014 0.000 0.866 63 R HN 1.022 nan 8.270 nan 0.000 0.449 64 G N 0.603 109.411 108.800 0.013 0.000 2.459 64 G HA2 -0.284 3.677 3.960 0.003 0.000 0.217 64 G HA3 -0.284 3.677 3.960 0.003 0.000 0.217 64 G C 1.447 176.390 174.900 0.072 0.000 1.183 64 G CA 1.064 46.208 45.100 0.074 0.000 0.776 64 G HN 0.360 nan 8.290 nan 0.000 0.552 65 C N 0.157 119.448 119.300 -0.015 0.000 2.485 65 C HA 0.097 4.558 4.460 0.003 0.000 0.277 65 C C 2.878 177.835 174.990 -0.055 0.000 1.376 65 C CA 0.370 59.348 59.018 -0.066 0.000 1.759 65 C CB -0.734 26.941 27.740 -0.109 0.000 1.970 65 C HN 0.513 nan 8.230 nan 0.000 0.509 66 Q N 0.895 120.671 119.800 -0.041 0.000 1.998 66 Q HA -0.240 4.102 4.340 0.003 0.000 0.209 66 Q C 2.232 178.222 176.000 -0.016 0.000 1.002 66 Q CA 1.548 57.330 55.803 -0.035 0.000 0.858 66 Q CB -0.491 28.233 28.738 -0.024 0.000 0.932 66 Q HN 0.633 nan 8.270 nan 0.000 0.416 67 L N -0.128 121.093 121.223 -0.003 0.000 2.051 67 L HA -0.266 4.076 4.340 0.003 0.000 0.214 67 L C 2.616 179.509 176.870 0.039 0.000 1.076 67 L CA 1.324 56.170 54.840 0.010 0.000 0.758 67 L CB -0.275 41.767 42.059 -0.029 0.000 0.890 67 L HN 0.367 nan 8.230 nan 0.000 0.433 68 M N -0.799 118.815 119.600 0.022 0.000 2.254 68 M HA -0.180 4.302 4.480 0.003 0.000 0.265 68 M C 2.133 178.414 176.300 -0.032 0.000 1.066 68 M CA 1.656 56.909 55.300 -0.078 0.000 1.123 68 M CB -0.100 32.360 32.600 -0.234 0.000 1.388 68 M HN 0.100 nan 8.290 nan 0.000 0.425 69 Q N -0.151 119.639 119.800 -0.017 0.000 2.079 69 Q HA 0.029 4.371 4.340 0.003 0.000 0.200 69 Q C 0.996 177.010 176.000 0.024 0.000 0.974 69 Q CA 1.406 57.215 55.803 0.009 0.000 0.840 69 Q CB -0.268 28.455 28.738 -0.026 0.000 0.898 69 Q HN 0.631 nan 8.270 nan 0.000 0.430 70 A N 0.009 122.841 122.820 0.020 0.000 3.105 70 A HA 0.455 4.776 4.320 0.003 0.000 0.272 70 A C 1.198 178.815 177.584 0.055 0.000 1.466 70 A CA 0.477 52.531 52.037 0.030 0.000 1.101 70 A CB -1.028 17.982 19.000 0.017 0.000 1.065 70 A HN 0.456 nan 8.150 nan 0.000 0.643 71 G N 0.231 109.079 108.800 0.080 0.000 4.328 71 G HA2 -0.393 3.569 3.960 0.003 0.000 0.222 71 G HA3 -0.393 3.569 3.960 0.003 0.000 0.222 71 G C 1.101 176.091 174.900 0.150 0.000 1.366 71 G CA 1.171 46.347 45.100 0.127 0.000 1.115 71 G HN 1.225 nan 8.290 nan 0.000 0.667 72 T N 2.267 116.887 114.554 0.109 0.000 3.781 72 T HA 0.380 4.732 4.350 0.003 0.000 0.286 72 T C -0.034 174.720 174.700 0.091 0.000 1.277 72 T CA -0.036 62.128 62.100 0.107 0.000 1.136 72 T CB -0.600 68.308 68.868 0.066 0.000 1.202 72 T HN 0.504 nan 8.240 nan 0.000 0.884 73 H N 5.440 124.536 119.070 0.043 0.000 2.640 73 H HA 0.299 4.857 4.556 0.003 0.000 0.297 73 H C -1.995 173.332 175.328 -0.003 0.000 1.073 73 H CA -2.253 53.795 56.048 0.000 0.000 1.305 73 H CB 2.031 31.757 29.762 -0.060 0.000 1.404 73 H HN 0.308 nan 8.280 nan 0.000 0.459 74 P HA -0.113 nan 4.420 nan 0.000 0.221 74 P C -0.015 177.266 177.300 -0.031 0.000 1.141 74 P CA 1.216 64.303 63.100 -0.021 0.000 0.794 74 P CB 0.388 32.039 31.700 -0.081 0.000 0.764 75 D N -3.063 117.411 120.400 0.123 0.000 2.623 75 D HA 0.105 4.746 4.640 0.003 0.000 0.252 75 D C -0.605 175.523 176.300 -0.287 0.000 1.294 75 D CA -0.226 53.718 54.000 -0.093 0.000 0.824 75 D CB -0.042 40.867 40.800 0.182 0.000 1.070 75 D HN 0.171 nan 8.370 nan 0.000 0.487 76 Y N 1.381 121.352 120.300 -0.547 0.000 2.402 76 Y HA 0.304 4.855 4.550 0.003 0.000 0.325 76 Y C -1.750 173.965 175.900 -0.308 0.000 1.009 76 Y CA -1.035 56.855 58.100 -0.349 0.000 1.278 76 Y CB 0.091 38.460 38.460 -0.152 0.000 1.105 76 Y HN -0.212 nan 8.280 nan 0.000 0.476 77 Y N 2.967 123.142 120.300 -0.208 0.000 2.342 77 Y HA 0.554 5.106 4.550 0.003 0.000 0.334 77 Y C 0.254 176.019 175.900 -0.225 0.000 1.067 77 Y CA -1.044 56.969 58.100 -0.145 0.000 1.128 77 Y CB 1.973 40.411 38.460 -0.036 0.000 1.200 77 Y HN 0.420 nan 8.280 nan 0.000 0.464 78 T N 5.210 119.767 114.554 0.005 0.000 2.864 78 T HA 0.375 4.727 4.350 0.003 0.000 0.310 78 T C -0.237 174.431 174.700 -0.055 0.000 1.040 78 T CA -0.591 61.480 62.100 -0.047 0.000 0.977 78 T CB -0.043 68.809 68.868 -0.027 0.000 0.976 78 T HN 0.422 nan 8.240 nan 0.000 0.459 79 L N 3.725 124.903 121.223 -0.076 0.000 2.375 79 L HA 0.553 4.895 4.340 0.003 0.000 0.276 79 L C 0.699 177.474 176.870 -0.159 0.000 1.162 79 L CA -0.348 54.449 54.840 -0.072 0.000 0.991 79 L CB -0.266 41.786 42.059 -0.012 0.000 1.315 79 L HN 0.643 nan 8.230 nan 0.000 0.431 80 A N 4.823 127.557 122.820 -0.144 0.000 2.344 80 A HA 0.957 5.279 4.320 0.003 0.000 0.307 80 A C -2.597 174.945 177.584 -0.070 0.000 1.151 80 A CA -1.532 50.419 52.037 -0.143 0.000 0.842 80 A CB 0.907 19.805 19.000 -0.170 0.000 1.350 80 A HN 0.308 nan 8.150 nan 0.000 0.459 81 P HA 0.320 nan 4.420 nan 0.000 0.282 81 P C -0.568 176.722 177.300 -0.017 0.000 1.249 81 P CA -0.479 62.604 63.100 -0.028 0.000 0.806 81 P CB 0.495 32.183 31.700 -0.021 0.000 0.984 82 E N 1.786 121.980 120.200 -0.010 0.000 2.516 82 E HA -0.123 4.229 4.350 0.003 0.000 0.270 82 E C 1.265 177.865 176.600 0.000 0.000 1.130 82 E CA 0.428 56.826 56.400 -0.002 0.000 1.023 82 E CB 0.322 30.021 29.700 -0.000 0.000 1.004 82 E HN 0.396 nan 8.360 nan 0.000 0.463 83 K N 0.943 121.346 120.400 0.005 0.000 1.978 83 K HA -0.148 4.173 4.320 0.003 0.000 0.214 83 K C 1.884 178.487 176.600 0.006 0.000 1.049 83 K CA 1.680 57.972 56.287 0.008 0.000 0.939 83 K CB -0.538 31.970 32.500 0.012 0.000 0.721 83 K HN 0.654 nan 8.250 nan 0.000 0.441 84 G N 2.040 110.842 108.800 0.004 0.000 2.509 84 G HA2 -0.139 3.823 3.960 0.003 0.000 0.218 84 G HA3 -0.139 3.823 3.960 0.003 0.000 0.218 84 G C 0.621 175.520 174.900 -0.001 0.000 1.124 84 G CA 0.435 45.536 45.100 0.001 0.000 0.776 84 G HN 0.199 nan 8.290 nan 0.000 0.547 85 K N -0.131 120.268 120.400 -0.001 0.000 2.288 85 K HA 0.300 4.622 4.320 0.003 0.000 0.234 85 K C -0.017 176.581 176.600 -0.004 0.000 1.037 85 K CA -0.629 55.656 56.287 -0.003 0.000 0.914 85 K CB 0.935 33.433 32.500 -0.004 0.000 1.197 85 K HN 0.132 nan 8.250 nan 0.000 0.471 86 N N -1.043 117.654 118.700 -0.004 0.000 2.184 86 N HA -0.013 4.728 4.740 0.003 0.000 0.234 86 N C -0.553 174.954 175.510 -0.004 0.000 1.282 86 N CA -0.314 52.734 53.050 -0.003 0.000 0.877 86 N CB 0.378 38.864 38.487 -0.002 0.000 1.184 86 N HN 0.534 nan 8.380 nan 0.000 0.510 87 T N -1.853 112.697 114.554 -0.006 0.000 2.927 87 T HA 0.659 5.011 4.350 0.003 0.000 0.286 87 T C -0.560 174.134 174.700 -0.010 0.000 1.040 87 T CA -0.929 61.167 62.100 -0.006 0.000 1.010 87 T CB 1.954 70.819 68.868 -0.005 0.000 1.177 87 T HN 0.060 nan 8.240 nan 0.000 0.546 88 L N 1.402 122.619 121.223 -0.010 0.000 2.401 88 L HA 0.683 5.025 4.340 0.003 0.000 0.263 88 L C 0.289 177.152 176.870 -0.010 0.000 1.004 88 L CA -0.069 54.762 54.840 -0.014 0.000 0.881 88 L CB 0.613 42.660 42.059 -0.019 0.000 1.219 88 L HN 1.042 nan 8.230 nan 0.000 0.441 89 G N 1.814 110.608 108.800 -0.009 0.000 2.606 89 G HA2 0.310 4.272 3.960 0.003 0.000 0.252 89 G HA3 0.310 4.272 3.960 0.003 0.000 0.252 89 G C 0.723 175.619 174.900 -0.008 0.000 1.206 89 G CA 0.091 45.186 45.100 -0.008 0.000 0.861 89 G HN 0.528 nan 8.290 nan 0.000 0.561 90 V N 0.203 120.112 119.914 -0.008 0.000 2.358 90 V HA -0.098 4.024 4.120 0.003 0.000 0.246 90 V C 2.271 178.359 176.094 -0.011 0.000 1.047 90 V CA 2.592 64.886 62.300 -0.010 0.000 1.035 90 V CB -0.516 31.302 31.823 -0.010 0.000 0.658 90 V HN 0.696 nan 8.190 nan 0.000 0.452 91 D N 0.670 121.065 120.400 -0.009 0.000 2.116 91 D HA -0.170 4.472 4.640 0.003 0.000 0.193 91 D C 2.203 178.496 176.300 -0.013 0.000 0.998 91 D CA 1.940 55.934 54.000 -0.010 0.000 0.836 91 D CB -0.444 40.352 40.800 -0.007 0.000 0.951 91 D HN 0.566 nan 8.370 nan 0.000 0.449 92 A N 0.242 123.056 122.820 -0.010 0.000 2.024 92 A HA -0.128 4.194 4.320 0.003 0.000 0.220 92 A C 2.474 180.049 177.584 -0.014 0.000 1.164 92 A CA 1.035 53.066 52.037 -0.011 0.000 0.643 92 A CB -0.488 18.508 19.000 -0.007 0.000 0.806 92 A HN 0.185 nan 8.150 nan 0.000 0.451 93 V N -0.543 119.365 119.914 -0.011 0.000 2.719 93 V HA -0.125 3.997 4.120 0.003 0.000 0.252 93 V C 2.506 178.590 176.094 -0.018 0.000 1.065 93 V CA 1.635 63.931 62.300 -0.006 0.000 1.086 93 V CB -0.616 31.204 31.823 -0.005 0.000 0.700 93 V HN 0.518 nan 8.190 nan 0.000 0.467 94 R N -0.347 120.140 120.500 -0.023 0.000 2.153 94 R HA -0.072 4.270 4.340 0.003 0.000 0.218 94 R C 2.158 178.431 176.300 -0.045 0.000 1.072 94 R CA 0.960 57.043 56.100 -0.028 0.000 0.990 94 R CB -0.034 30.253 30.300 -0.022 0.000 0.889 94 R HN 0.624 nan 8.270 nan 0.000 0.452 95 E N 0.064 120.232 120.200 -0.053 0.000 2.072 95 E HA -0.130 4.222 4.350 0.003 0.000 0.191 95 E C 1.978 178.488 176.600 -0.150 0.000 0.985 95 E CA 1.313 57.666 56.400 -0.078 0.000 0.801 95 E CB 0.102 29.765 29.700 -0.062 0.000 0.750 95 E HN 0.090 nan 8.360 nan 0.000 0.452 96 V N 1.666 121.482 119.914 -0.163 0.000 2.307 96 V HA -0.252 3.870 4.120 0.003 0.000 0.245 96 V C 2.702 178.688 176.094 -0.179 0.000 1.045 96 V CA 2.158 64.290 62.300 -0.280 0.000 1.024 96 V CB -1.306 30.430 31.823 -0.145 0.000 0.651 96 V HN 0.447 nan 8.190 nan 0.000 0.449 97 T N -1.106 113.412 114.554 -0.060 0.000 2.759 97 T HA -0.249 4.103 4.350 0.003 0.000 0.269 97 T C 1.622 176.292 174.700 -0.050 0.000 1.042 97 T CA 1.821 63.910 62.100 -0.018 0.000 1.140 97 T CB -0.377 68.490 68.868 -0.002 0.000 0.864 97 T HN 0.597 nan 8.240 nan 0.000 0.455 98 E N 1.407 121.565 120.200 -0.070 0.000 2.006 98 E HA -0.065 4.287 4.350 0.003 0.000 0.192 98 E C 2.435 178.989 176.600 -0.076 0.000 0.993 98 E CA 1.027 57.390 56.400 -0.061 0.000 0.808 98 E CB -0.138 29.532 29.700 -0.050 0.000 0.764 98 E HN 0.468 nan 8.360 nan 0.000 0.449 99 K N 0.663 120.986 120.400 -0.128 0.000 2.173 99 K HA -0.181 4.141 4.320 0.003 0.000 0.207 99 K C 2.075 178.630 176.600 -0.075 0.000 1.046 99 K CA 0.892 57.106 56.287 -0.121 0.000 0.929 99 K CB -0.242 32.094 32.500 -0.274 0.000 0.720 99 K HN 0.155 nan 8.250 nan 0.000 0.453 100 L N 1.137 122.294 121.223 -0.110 0.000 2.450 100 L HA -0.179 4.162 4.340 0.003 0.000 0.224 100 L C 1.478 178.336 176.870 -0.021 0.000 1.149 100 L CA 0.631 55.453 54.840 -0.030 0.000 0.816 100 L CB -0.296 41.746 42.059 -0.028 0.000 0.932 100 L HN 0.266 nan 8.230 nan 0.000 0.449 101 N N -0.235 118.445 118.700 -0.033 0.000 2.305 101 N HA -0.042 4.700 4.740 0.003 0.000 0.179 101 N C 0.221 175.694 175.510 -0.062 0.000 1.019 101 N CA 0.257 53.272 53.050 -0.057 0.000 0.869 101 N CB -0.099 38.358 38.487 -0.050 0.000 1.000 101 N HN 0.331 nan 8.380 nan 0.000 0.431 102 E N 2.132 122.340 120.200 0.013 0.000 2.765 102 E HA -0.115 4.237 4.350 0.003 0.000 0.256 102 E C -0.243 176.419 176.600 0.104 0.000 0.935 102 E CA 0.430 56.891 56.400 0.101 0.000 0.954 102 E CB -0.148 29.616 29.700 0.107 0.000 0.908 102 E HN 0.399 nan 8.360 nan 0.000 0.500 103 H N 1.264 120.348 119.070 0.024 0.000 3.125 103 H HA 0.029 4.586 4.556 0.003 0.000 0.310 103 H C 0.578 175.930 175.328 0.041 0.000 0.980 103 H CA -0.091 55.971 56.048 0.024 0.000 1.422 103 H CB 0.231 30.003 29.762 0.016 0.000 1.432 103 H HN 0.620 nan 8.280 nan 0.000 0.577 104 A N 4.333 127.241 122.820 0.147 0.000 2.602 104 A HA -0.203 4.119 4.320 0.003 0.000 0.257 104 A C 1.491 179.140 177.584 0.108 0.000 0.973 104 A CA 0.264 52.377 52.037 0.125 0.000 0.862 104 A CB -0.131 18.931 19.000 0.104 0.000 0.855 104 A HN 0.855 nan 8.150 nan 0.000 0.492 105 R N 1.760 122.318 120.500 0.098 0.000 2.285 105 R HA -0.043 4.298 4.340 0.003 0.000 0.213 105 R C 1.511 177.817 176.300 0.009 0.000 1.068 105 R CA 1.430 57.563 56.100 0.056 0.000 1.004 105 R CB -0.154 30.181 30.300 0.057 0.000 0.873 105 R HN 0.785 nan 8.270 nan 0.000 0.467 106 L N -1.347 119.878 121.223 0.005 0.000 2.858 106 L HA 0.307 4.649 4.340 0.003 0.000 0.251 106 L C 0.646 177.526 176.870 0.017 0.000 1.149 106 L CA 0.374 55.196 54.840 -0.030 0.000 0.955 106 L CB 0.791 42.771 42.059 -0.131 0.000 1.289 106 L HN 0.275 nan 8.230 nan 0.000 0.542 107 G N 0.034 108.863 108.800 0.048 0.000 2.143 107 G HA2 -0.259 3.702 3.960 0.003 0.000 0.248 107 G HA3 -0.259 3.702 3.960 0.003 0.000 0.248 107 G C 0.485 175.422 174.900 0.062 0.000 0.991 107 G CA 0.174 45.307 45.100 0.054 0.000 0.689 107 G HN 0.724 nan 8.290 nan 0.000 0.522 108 G N -0.797 108.054 108.800 0.086 0.000 2.613 108 G HA2 0.869 4.831 3.960 0.003 0.000 0.303 108 G HA3 0.869 4.831 3.960 0.003 0.000 0.303 108 G C 0.560 175.520 174.900 0.100 0.000 1.312 108 G CA 0.157 45.310 45.100 0.089 0.000 1.036 108 G HN 1.438 nan 8.290 nan 0.000 0.513 109 A N -0.684 122.200 122.820 0.107 0.000 2.366 109 A HA 0.546 4.867 4.320 0.003 0.000 0.250 109 A C 0.240 177.890 177.584 0.110 0.000 1.099 109 A CA 0.136 52.257 52.037 0.140 0.000 0.794 109 A CB 0.239 19.426 19.000 0.311 0.000 1.056 109 A HN 0.532 nan 8.150 nan 0.000 0.499 110 K N -0.171 120.277 120.400 0.080 0.000 2.292 110 K HA 0.540 4.862 4.320 0.003 0.000 0.257 110 K C -1.068 175.561 176.600 0.049 0.000 0.940 110 K CA -0.613 55.706 56.287 0.052 0.000 0.811 110 K CB 2.017 34.561 32.500 0.073 0.000 1.120 110 K HN 0.597 nan 8.250 nan 0.000 0.428 111 V N -0.355 119.602 119.914 0.072 0.000 2.540 111 V HA 0.629 4.751 4.120 0.003 0.000 0.302 111 V C -0.572 175.556 176.094 0.058 0.000 1.035 111 V CA -0.841 61.533 62.300 0.122 0.000 0.873 111 V CB 1.649 33.666 31.823 0.324 0.000 0.992 111 V HN 0.406 nan 8.190 nan 0.000 0.428 112 V N 5.118 125.009 119.914 -0.037 0.000 2.448 112 V HA 0.470 4.592 4.120 0.003 0.000 0.295 112 V C -0.955 175.356 176.094 0.362 0.000 1.025 112 V CA -0.306 62.048 62.300 0.090 0.000 0.859 112 V CB 1.690 33.481 31.823 -0.052 0.000 0.988 112 V HN 1.052 nan 8.190 nan 0.000 0.431 113 W N 6.362 127.751 121.300 0.148 0.000 2.362 113 W HA 0.679 5.341 4.660 0.003 0.000 0.316 113 W C -1.063 175.579 176.519 0.204 0.000 1.024 113 W CA -1.309 56.182 57.345 0.244 0.000 1.270 113 W CB 1.400 30.972 29.460 0.186 0.000 1.273 113 W HN 0.343 nan 8.180 nan 0.000 0.424 114 V N 7.360 127.417 119.914 0.238 0.000 2.368 114 V HA 0.081 4.203 4.120 0.003 0.000 0.266 114 V C 1.481 177.469 176.094 -0.177 0.000 1.045 114 V CA 0.618 62.908 62.300 -0.017 0.000 0.899 114 V CB 0.696 32.585 31.823 0.111 0.000 1.006 114 V HN 0.729 nan 8.190 nan 0.000 0.470 115 T N 0.483 114.728 114.554 -0.515 0.000 2.788 115 T HA -0.109 4.243 4.350 0.003 0.000 0.268 115 T C 0.567 175.245 174.700 -0.037 0.000 1.044 115 T CA 1.376 63.193 62.100 -0.472 0.000 1.139 115 T CB 0.032 68.570 68.868 -0.550 0.000 0.867 115 T HN 0.561 nan 8.240 nan 0.000 0.454 116 D N -0.111 120.271 120.400 -0.030 0.000 2.319 116 D HA 0.593 5.234 4.640 0.003 0.000 0.237 116 D C 0.637 176.959 176.300 0.036 0.000 1.353 116 D CA -0.012 54.013 54.000 0.042 0.000 0.992 116 D CB 1.014 41.836 40.800 0.037 0.000 1.368 116 D HN 0.167 nan 8.370 nan 0.000 0.564 117 A N 2.762 125.620 122.820 0.063 0.000 2.131 117 A HA 0.047 4.368 4.320 0.003 0.000 0.220 117 A C 2.122 179.727 177.584 0.035 0.000 1.158 117 A CA 1.766 53.833 52.037 0.049 0.000 0.665 117 A CB -0.282 18.757 19.000 0.065 0.000 0.795 117 A HN 0.599 nan 8.150 nan 0.000 0.460 118 A N -0.202 122.643 122.820 0.040 0.000 1.978 118 A HA -0.052 4.270 4.320 0.003 0.000 0.220 118 A C 1.940 179.535 177.584 0.019 0.000 1.170 118 A CA 1.541 53.597 52.037 0.031 0.000 0.636 118 A CB -0.462 18.560 19.000 0.037 0.000 0.810 118 A HN 0.509 nan 8.150 nan 0.000 0.448 119 L N -0.507 120.725 121.223 0.015 0.000 2.558 119 L HA 0.173 4.515 4.340 0.003 0.000 0.225 119 L C 0.329 177.199 176.870 0.000 0.000 1.128 119 L CA -0.393 54.450 54.840 0.005 0.000 0.868 119 L CB -0.369 41.689 42.059 -0.002 0.000 1.006 119 L HN 0.240 nan 8.230 nan 0.000 0.454 120 L N 0.268 121.492 121.223 0.002 0.000 2.514 120 L HA -0.010 4.332 4.340 0.003 0.000 0.280 120 L C 0.873 177.742 176.870 -0.001 0.000 1.223 120 L CA 0.173 55.012 54.840 -0.001 0.000 0.864 120 L CB 0.253 42.312 42.059 0.000 0.000 1.118 120 L HN 0.090 nan 8.230 nan 0.000 0.494 121 T N 0.935 115.487 114.554 -0.004 0.000 2.726 121 T HA -0.059 4.293 4.350 0.003 0.000 0.294 121 T C 0.885 175.583 174.700 -0.003 0.000 1.013 121 T CA -0.495 61.603 62.100 -0.003 0.000 0.996 121 T CB 0.709 69.574 68.868 -0.004 0.000 1.016 121 T HN 0.667 nan 8.240 nan 0.000 0.529 122 D N 0.405 120.804 120.400 -0.002 0.000 2.097 122 D HA -0.069 4.573 4.640 0.003 0.000 0.195 122 D C 2.171 178.468 176.300 -0.006 0.000 0.989 122 D CA 1.503 55.501 54.000 -0.003 0.000 0.827 122 D CB -0.368 40.431 40.800 -0.002 0.000 0.966 122 D HN 0.525 nan 8.370 nan 0.000 0.456 123 A N 0.317 123.133 122.820 -0.006 0.000 1.930 123 A HA 0.085 4.407 4.320 0.003 0.000 0.217 123 A C 2.305 179.883 177.584 -0.010 0.000 1.175 123 A CA 2.058 54.090 52.037 -0.008 0.000 0.627 123 A CB -0.783 18.213 19.000 -0.007 0.000 0.815 123 A HN 0.287 nan 8.150 nan 0.000 0.443 124 A N -0.229 122.585 122.820 -0.010 0.000 1.929 124 A HA 0.261 4.583 4.320 0.003 0.000 0.216 124 A C 2.451 180.026 177.584 -0.015 0.000 1.176 124 A CA 1.755 53.785 52.037 -0.012 0.000 0.628 124 A CB -0.846 18.149 19.000 -0.009 0.000 0.816 124 A HN 0.915 nan 8.150 nan 0.000 0.444 125 A N 0.525 123.337 122.820 -0.013 0.000 1.855 125 A HA -0.187 4.135 4.320 0.003 0.000 0.215 125 A C 1.982 179.552 177.584 -0.024 0.000 1.191 125 A CA 1.572 53.599 52.037 -0.017 0.000 0.613 125 A CB -0.680 18.314 19.000 -0.010 0.000 0.829 125 A HN 0.591 nan 8.150 nan 0.000 0.442 126 N N 0.325 119.014 118.700 -0.019 0.000 2.166 126 N HA -0.135 4.607 4.740 0.003 0.000 0.186 126 N C 1.988 177.482 175.510 -0.026 0.000 1.019 126 N CA 1.287 54.325 53.050 -0.021 0.000 0.856 126 N CB -0.364 38.114 38.487 -0.014 0.000 0.993 126 N HN 0.475 nan 8.380 nan 0.000 0.426 127 A N 1.345 124.150 122.820 -0.024 0.000 1.958 127 A HA -0.152 4.170 4.320 0.003 0.000 0.221 127 A C 2.127 179.689 177.584 -0.037 0.000 1.178 127 A CA 1.184 53.205 52.037 -0.026 0.000 0.642 127 A CB -0.650 18.337 19.000 -0.021 0.000 0.816 127 A HN 0.188 nan 8.150 nan 0.000 0.453 128 L N -0.484 120.708 121.223 -0.051 0.000 2.465 128 L HA 0.050 4.391 4.340 0.003 0.000 0.224 128 L C 2.134 178.937 176.870 -0.112 0.000 1.145 128 L CA 0.750 55.536 54.840 -0.091 0.000 0.834 128 L CB -0.325 41.671 42.059 -0.106 0.000 0.944 128 L HN 0.398 nan 8.230 nan 0.000 0.451 129 L N -1.100 120.081 121.223 -0.070 0.000 1.994 129 L HA -0.253 4.089 4.340 0.003 0.000 0.208 129 L C 2.469 179.306 176.870 -0.056 0.000 1.071 129 L CA 1.506 56.311 54.840 -0.058 0.000 0.745 129 L CB -0.465 41.574 42.059 -0.033 0.000 0.892 129 L HN 0.196 nan 8.230 nan 0.000 0.431 130 K N -0.720 119.653 120.400 -0.045 0.000 2.103 130 K HA -0.080 4.242 4.320 0.003 0.000 0.204 130 K C 2.001 178.575 176.600 -0.045 0.000 1.052 130 K CA 1.630 57.895 56.287 -0.037 0.000 0.945 130 K CB -0.120 32.363 32.500 -0.028 0.000 0.722 130 K HN 0.317 nan 8.250 nan 0.000 0.443 131 T N 1.812 116.337 114.554 -0.049 0.000 2.881 131 T HA -0.134 4.217 4.350 0.003 0.000 0.270 131 T C 1.697 176.359 174.700 -0.064 0.000 1.068 131 T CA 0.834 62.917 62.100 -0.028 0.000 1.131 131 T CB -0.070 68.812 68.868 0.024 0.000 0.871 131 T HN 0.037 nan 8.240 nan 0.000 0.479 132 L N 0.936 122.064 121.223 -0.158 0.000 2.095 132 L HA 0.145 4.487 4.340 0.003 0.000 0.204 132 L C 2.559 179.451 176.870 0.035 0.000 1.080 132 L CA 1.595 56.316 54.840 -0.199 0.000 0.759 132 L CB -0.518 41.383 42.059 -0.263 0.000 0.914 132 L HN 0.225 nan 8.230 nan 0.000 0.439 133 E N 0.456 120.669 120.200 0.021 0.000 2.058 133 E HA -0.196 4.156 4.350 0.003 0.000 0.194 133 E C -0.175 176.431 176.600 0.011 0.000 0.997 133 E CA 1.471 57.916 56.400 0.075 0.000 0.801 133 E CB 0.102 29.818 29.700 0.027 0.000 0.746 133 E HN 0.643 nan 8.360 nan 0.000 0.450 134 E N 0.799 120.946 120.200 -0.089 0.000 2.761 134 E HA 0.320 4.672 4.350 0.003 0.000 0.266 134 E C -2.592 173.902 176.600 -0.176 0.000 1.097 134 E CA -1.967 54.325 56.400 -0.179 0.000 0.773 134 E CB 1.590 31.228 29.700 -0.104 0.000 1.453 134 E HN 0.084 nan 8.360 nan 0.000 0.388 135 P HA 0.383 nan 4.420 nan 0.000 0.281 135 P C -2.341 174.850 177.300 -0.182 0.000 1.264 135 P CA -1.561 61.461 63.100 -0.130 0.000 0.824 135 P CB 0.301 31.977 31.700 -0.041 0.000 1.092 136 P HA 0.046 nan 4.420 nan 0.000 0.272 136 P C -0.178 176.996 177.300 -0.210 0.000 1.239 136 P CA 0.032 63.041 63.100 -0.153 0.000 0.807 136 P CB -0.132 31.491 31.700 -0.129 0.000 0.951 137 A N 0.506 123.216 122.820 -0.184 0.000 2.406 137 A HA 0.120 4.442 4.320 0.003 0.000 0.243 137 A C 0.572 178.011 177.584 -0.243 0.000 1.082 137 A CA -0.289 51.627 52.037 -0.201 0.000 0.786 137 A CB -0.562 18.365 19.000 -0.121 0.000 1.029 137 A HN 0.676 nan 8.150 nan 0.000 0.495 138 E N -0.671 119.352 120.200 -0.296 0.000 2.328 138 E HA -0.171 4.181 4.350 0.003 0.000 0.233 138 E C -0.520 175.794 176.600 -0.475 0.000 1.219 138 E CA 1.421 57.659 56.400 -0.270 0.000 0.717 138 E CB -2.291 27.413 29.700 0.007 0.000 1.210 138 E HN 0.653 nan 8.360 nan 0.000 0.381 139 T N -0.124 113.939 114.554 -0.819 0.000 2.829 139 T HA 0.555 4.907 4.350 0.003 0.000 0.280 139 T C -0.312 173.822 174.700 -0.944 0.000 0.999 139 T CA -0.537 61.164 62.100 -0.665 0.000 0.983 139 T CB 0.852 69.477 68.868 -0.406 0.000 0.968 139 T HN 0.177 nan 8.240 nan 0.000 0.446 140 W N 2.067 123.253 121.300 -0.190 0.000 2.683 140 W HA 0.670 5.332 4.660 0.003 0.000 0.329 140 W C -1.114 175.129 176.519 -0.460 0.000 1.037 140 W CA -1.003 56.217 57.345 -0.209 0.000 1.232 140 W CB 1.008 30.381 29.460 -0.144 0.000 1.390 140 W HN 0.482 nan 8.180 nan 0.000 0.465 141 F N 2.695 122.593 119.950 -0.088 0.000 2.450 141 F HA 0.646 5.175 4.527 0.003 0.000 0.332 141 F C -0.424 175.098 175.800 -0.462 0.000 1.093 141 F CA -0.929 56.998 58.000 -0.121 0.000 1.003 141 F CB 0.936 39.977 39.000 0.069 0.000 1.151 141 F HN -0.002 nan 8.300 nan 0.000 0.474 142 F N 3.550 123.820 119.950 0.533 0.000 2.539 142 F HA 0.657 5.186 4.527 0.003 0.000 0.318 142 F C -0.853 175.244 175.800 0.495 0.000 1.135 142 F CA -0.954 57.313 58.000 0.445 0.000 0.915 142 F CB 1.550 40.751 39.000 0.336 0.000 1.176 142 F HN 0.096 nan 8.300 nan 0.000 0.440 143 L N 2.907 124.460 121.223 0.551 0.000 2.401 143 L HA 0.952 5.293 4.340 0.003 0.000 0.266 143 L C -0.732 176.356 176.870 0.363 0.000 0.991 143 L CA -1.047 54.032 54.840 0.398 0.000 0.818 143 L CB 2.246 44.456 42.059 0.253 0.000 1.321 143 L HN 0.728 nan 8.230 nan 0.000 0.413 144 A N 1.314 124.324 122.820 0.317 0.000 2.449 144 A HA 0.966 5.288 4.320 0.003 0.000 0.302 144 A C -0.620 177.082 177.584 0.198 0.000 1.048 144 A CA -0.433 51.772 52.037 0.280 0.000 0.708 144 A CB 1.898 21.104 19.000 0.343 0.000 1.274 144 A HN 0.679 nan 8.150 nan 0.000 0.410 145 T N -0.963 113.693 114.554 0.171 0.000 2.816 145 T HA 0.493 4.844 4.350 0.003 0.000 0.299 145 T C 0.824 175.597 174.700 0.123 0.000 1.230 145 T CA -0.783 61.392 62.100 0.126 0.000 1.007 145 T CB 1.669 70.594 68.868 0.094 0.000 1.289 145 T HN 0.560 nan 8.240 nan 0.000 0.508 146 R N 0.159 120.715 120.500 0.094 0.000 2.057 146 R HA 0.079 4.421 4.340 0.003 0.000 0.229 146 R C 0.106 176.439 176.300 0.056 0.000 1.136 146 R CA 1.299 57.447 56.100 0.079 0.000 0.952 146 R CB 0.007 30.341 30.300 0.057 0.000 0.848 146 R HN 0.718 nan 8.270 nan 0.000 0.430 147 E N -0.224 120.001 120.200 0.042 0.000 2.518 147 E HA 0.224 4.576 4.350 0.003 0.000 0.240 147 E C -2.224 174.387 176.600 0.019 0.000 0.996 147 E CA -2.233 54.178 56.400 0.019 0.000 0.768 147 E CB 1.640 31.348 29.700 0.013 0.000 1.329 147 E HN -0.072 nan 8.360 nan 0.000 0.408 148 P HA -0.224 nan 4.420 nan 0.000 0.218 148 P C 0.647 177.952 177.300 0.009 0.000 1.152 148 P CA 1.191 64.302 63.100 0.018 0.000 0.857 148 P CB 0.361 32.066 31.700 0.008 0.000 0.787 149 E N -1.183 119.016 120.200 -0.001 0.000 2.338 149 E HA -0.137 4.214 4.350 0.003 0.000 0.197 149 E C 1.833 178.437 176.600 0.006 0.000 1.007 149 E CA 0.508 56.908 56.400 -0.001 0.000 0.849 149 E CB -0.226 29.470 29.700 -0.007 0.000 0.774 149 E HN 0.271 nan 8.360 nan 0.000 0.506 150 R N 0.471 120.977 120.500 0.011 0.000 2.319 150 R HA 0.030 4.372 4.340 0.003 0.000 0.204 150 R C -0.108 176.201 176.300 0.015 0.000 0.954 150 R CA -0.116 55.993 56.100 0.014 0.000 1.066 150 R CB 0.189 30.500 30.300 0.018 0.000 0.991 150 R HN -0.090 nan 8.270 nan 0.000 0.486 151 L N 1.232 122.464 121.223 0.015 0.000 2.325 151 L HA 0.265 4.607 4.340 0.003 0.000 0.278 151 L C -0.670 176.207 176.870 0.011 0.000 1.023 151 L CA -1.055 53.795 54.840 0.016 0.000 0.811 151 L CB 1.320 43.392 42.059 0.022 0.000 1.249 151 L HN -0.053 nan 8.230 nan 0.000 0.431 152 L N 3.684 124.912 121.223 0.008 0.000 2.615 152 L HA -0.000 4.341 4.340 0.003 0.000 0.284 152 L C 1.541 178.413 176.870 0.004 0.000 1.237 152 L CA 1.237 56.080 54.840 0.004 0.000 0.905 152 L CB 0.097 42.156 42.059 0.000 0.000 1.149 152 L HN 0.902 nan 8.230 nan 0.000 0.499 153 A N 3.860 126.682 122.820 0.003 0.000 1.882 153 A HA -0.337 3.985 4.320 0.003 0.000 0.220 153 A C 1.929 179.515 177.584 0.003 0.000 1.253 153 A CA 3.146 55.185 52.037 0.003 0.000 0.664 153 A CB -1.395 17.607 19.000 0.003 0.000 0.838 153 A HN 0.950 nan 8.150 nan 0.000 0.460 154 T N -1.685 112.870 114.554 0.002 0.000 2.857 154 T HA -0.041 4.311 4.350 0.003 0.000 0.266 154 T C 1.717 176.417 174.700 0.001 0.000 1.048 154 T CA 1.184 63.285 62.100 0.002 0.000 1.139 154 T CB -0.440 68.427 68.868 -0.001 0.000 0.874 154 T HN 0.333 nan 8.240 nan 0.000 0.455 155 L N 1.276 122.497 121.223 -0.004 0.000 2.187 155 L HA 0.100 4.441 4.340 0.003 0.000 0.213 155 L C 2.387 179.257 176.870 0.000 0.000 1.100 155 L CA 1.495 56.329 54.840 -0.009 0.000 0.765 155 L CB -0.965 41.087 42.059 -0.011 0.000 0.904 155 L HN 0.142 nan 8.230 nan 0.000 0.437 156 R N -0.706 119.797 120.500 0.005 0.000 2.093 156 R HA -0.026 4.316 4.340 0.003 0.000 0.224 156 R C 2.082 178.387 176.300 0.008 0.000 1.101 156 R CA 1.139 57.244 56.100 0.008 0.000 0.979 156 R CB -0.054 30.251 30.300 0.007 0.000 0.877 156 R HN 0.620 nan 8.270 nan 0.000 0.441 157 S N 0.070 115.777 115.700 0.012 0.000 2.603 157 S HA -0.018 4.454 4.470 0.003 0.000 0.229 157 S C 1.389 176.010 174.600 0.036 0.000 0.972 157 S CA 0.545 58.756 58.200 0.019 0.000 0.935 157 S CB -0.052 63.160 63.200 0.019 0.000 0.769 157 S HN 0.280 nan 8.310 nan 0.000 0.536 158 R N -0.399 120.123 120.500 0.038 0.000 2.334 158 R HA 0.310 4.652 4.340 0.003 0.000 0.216 158 R C -0.199 176.151 176.300 0.084 0.000 0.905 158 R CA -0.063 56.083 56.100 0.078 0.000 1.064 158 R CB 0.142 30.480 30.300 0.064 0.000 1.046 158 R HN 0.344 nan 8.270 nan 0.000 0.508 159 C N 0.500 119.804 119.300 0.006 0.000 2.399 159 C HA 0.475 4.937 4.460 0.003 0.000 0.348 159 C C 0.195 175.028 174.990 -0.261 0.000 1.183 159 C CA -1.081 57.886 59.018 -0.084 0.000 2.023 159 C CB 1.368 29.095 27.740 -0.022 0.000 2.361 159 C HN 0.358 nan 8.230 nan 0.000 0.521 160 R N 1.285 121.490 120.500 -0.491 0.000 2.312 160 R HA 0.644 4.985 4.340 0.003 0.000 0.311 160 R C -0.981 175.251 176.300 -0.113 0.000 1.004 160 R CA -0.425 55.428 56.100 -0.412 0.000 0.902 160 R CB 0.534 30.465 30.300 -0.615 0.000 1.073 160 R HN 0.663 nan 8.270 nan 0.000 0.457 161 L N 3.857 125.061 121.223 -0.031 0.000 2.326 161 L HA 0.339 4.680 4.340 0.003 0.000 0.278 161 L C -1.166 175.786 176.870 0.135 0.000 1.092 161 L CA -0.109 54.766 54.840 0.058 0.000 0.810 161 L CB 0.983 43.062 42.059 0.035 0.000 1.153 161 L HN 0.801 nan 8.230 nan 0.000 0.439 162 H N 3.634 122.767 119.070 0.105 0.000 2.823 162 H HA 0.302 4.859 4.556 0.003 0.000 0.332 162 H C -1.699 173.747 175.328 0.197 0.000 0.980 162 H CA -0.562 55.564 56.048 0.130 0.000 1.286 162 H CB 0.785 30.621 29.762 0.123 0.000 1.541 162 H HN 0.578 nan 8.280 nan 0.000 0.521 163 Y N 6.094 126.205 120.300 -0.315 0.000 2.452 163 Y HA 0.245 4.797 4.550 0.003 0.000 0.348 163 Y C -1.099 174.708 175.900 -0.155 0.000 0.985 163 Y CA -1.328 56.678 58.100 -0.157 0.000 1.214 163 Y CB 0.299 38.687 38.460 -0.121 0.000 1.136 163 Y HN 0.661 nan 8.280 nan 0.000 0.523 164 L N 7.306 128.465 121.223 -0.108 0.000 2.404 164 L HA 0.499 4.841 4.340 0.003 0.000 0.277 164 L C -0.034 176.499 176.870 -0.561 0.000 1.184 164 L CA -0.124 54.621 54.840 -0.157 0.000 1.013 164 L CB -0.920 41.208 42.059 0.116 0.000 1.318 164 L HN 0.740 nan 8.230 nan 0.000 0.435 165 A N 6.456 128.751 122.820 -0.875 0.000 2.354 165 A HA 0.718 5.040 4.320 0.003 0.000 0.269 165 A C -2.349 175.014 177.584 -0.369 0.000 1.109 165 A CA -1.215 50.317 52.037 -0.843 0.000 0.800 165 A CB -0.253 18.295 19.000 -0.753 0.000 1.045 165 A HN 0.585 nan 8.150 nan 0.000 0.489 166 P HA 0.369 nan 4.420 nan 0.000 0.274 166 P C -2.489 174.630 177.300 -0.303 0.000 1.231 166 P CA -1.035 61.855 63.100 -0.349 0.000 0.790 166 P CB -0.231 31.320 31.700 -0.249 0.000 0.951 167 P HA 0.240 nan 4.420 nan 0.000 0.272 167 P C -2.419 174.814 177.300 -0.112 0.000 1.240 167 P CA -1.346 61.636 63.100 -0.198 0.000 0.791 167 P CB -1.310 30.350 31.700 -0.066 0.000 0.978 168 P HA -0.024 nan 4.420 nan 0.000 0.263 168 P C 0.958 178.270 177.300 0.020 0.000 1.175 168 P CA 0.495 63.586 63.100 -0.015 0.000 0.761 168 P CB 0.256 31.952 31.700 -0.008 0.000 0.794 169 E N 1.624 121.825 120.200 0.002 0.000 2.114 169 E HA -0.339 4.013 4.350 0.003 0.000 0.199 169 E C 1.697 178.316 176.600 0.031 0.000 1.008 169 E CA 1.404 57.807 56.400 0.004 0.000 0.810 169 E CB 0.017 29.721 29.700 0.006 0.000 0.739 169 E HN 0.456 nan 8.360 nan 0.000 0.456 170 Q N 0.011 119.840 119.800 0.049 0.000 2.077 170 Q HA -0.245 4.097 4.340 0.003 0.000 0.206 170 Q C 1.859 177.925 176.000 0.111 0.000 0.989 170 Q CA 1.803 57.645 55.803 0.066 0.000 0.853 170 Q CB -0.611 28.167 28.738 0.066 0.000 0.907 170 Q HN 0.399 nan 8.270 nan 0.000 0.418 171 Y N -0.026 120.270 120.300 -0.007 0.000 2.128 171 Y HA -0.183 4.369 4.550 0.003 0.000 0.284 171 Y C 2.064 177.991 175.900 0.046 0.000 1.154 171 Y CA 1.739 59.847 58.100 0.014 0.000 1.149 171 Y CB -0.874 37.573 38.460 -0.022 0.000 0.976 171 Y HN 0.206 nan 8.280 nan 0.000 0.505 172 A N -0.910 121.912 122.820 0.005 0.000 1.902 172 A HA -0.143 4.178 4.320 0.003 0.000 0.217 172 A C 2.358 179.930 177.584 -0.020 0.000 1.181 172 A CA 2.073 54.066 52.037 -0.074 0.000 0.623 172 A CB -1.252 17.691 19.000 -0.095 0.000 0.818 172 A HN 0.311 nan 8.150 nan 0.000 0.443 173 V N -0.225 119.679 119.914 -0.017 0.000 2.358 173 V HA -0.199 3.922 4.120 0.003 0.000 0.246 173 V C 2.711 178.775 176.094 -0.050 0.000 1.047 173 V CA 2.360 64.641 62.300 -0.032 0.000 1.035 173 V CB -1.414 30.398 31.823 -0.018 0.000 0.658 173 V HN 0.605 nan 8.190 nan 0.000 0.452 174 T N -0.703 113.834 114.554 -0.029 0.000 2.708 174 T HA -0.274 4.078 4.350 0.003 0.000 0.266 174 T C 1.537 176.220 174.700 -0.028 0.000 1.037 174 T CA 1.835 63.917 62.100 -0.030 0.000 1.146 174 T CB -0.436 68.439 68.868 0.011 0.000 0.865 174 T HN 0.704 nan 8.240 nan 0.000 0.435 175 W N 1.871 122.992 121.300 -0.298 0.000 2.298 175 W HA -0.221 4.441 4.660 0.003 0.000 0.328 175 W C 1.902 178.321 176.519 -0.167 0.000 1.259 175 W CA 1.080 58.275 57.345 -0.250 0.000 1.251 175 W CB -0.602 28.703 29.460 -0.258 0.000 1.161 175 W HN 0.199 nan 8.180 nan 0.000 0.466 176 L N 1.369 122.461 121.223 -0.219 0.000 2.013 176 L HA -0.312 4.029 4.340 0.003 0.000 0.212 176 L C 2.803 179.420 176.870 -0.422 0.000 1.073 176 L CA 2.235 56.838 54.840 -0.394 0.000 0.753 176 L CB -1.153 40.748 42.059 -0.262 0.000 0.890 176 L HN 0.108 nan 8.230 nan 0.000 0.432 177 S N -0.821 114.704 115.700 -0.292 0.000 2.493 177 S HA -0.256 4.216 4.470 0.003 0.000 0.243 177 S C 1.913 176.353 174.600 -0.267 0.000 0.991 177 S CA 1.200 59.246 58.200 -0.256 0.000 0.957 177 S CB -0.429 62.674 63.200 -0.162 0.000 0.756 177 S HN 0.439 nan 8.310 nan 0.000 0.521 178 R N 0.724 121.024 120.500 -0.334 0.000 2.156 178 R HA 0.120 4.462 4.340 0.003 0.000 0.207 178 R C 1.613 177.679 176.300 -0.390 0.000 1.040 178 R CA 0.678 56.583 56.100 -0.326 0.000 1.013 178 R CB 0.129 30.229 30.300 -0.333 0.000 0.931 178 R HN 0.370 nan 8.270 nan 0.000 0.465 179 E N 0.022 119.905 120.200 -0.527 0.000 2.250 179 E HA 0.051 4.403 4.350 0.003 0.000 0.192 179 E C 0.358 176.741 176.600 -0.361 0.000 0.986 179 E CA 0.457 56.571 56.400 -0.478 0.000 0.849 179 E CB 0.727 30.062 29.700 -0.609 0.000 0.797 179 E HN 0.085 nan 8.360 nan 0.000 0.482 180 V N 0.427 120.095 119.914 -0.411 0.000 3.130 180 V HA 0.352 4.474 4.120 0.003 0.000 0.310 180 V C -0.281 175.600 176.094 -0.355 0.000 1.158 180 V CA -1.096 60.962 62.300 -0.404 0.000 1.029 180 V CB 1.947 33.377 31.823 -0.655 0.000 1.057 180 V HN -0.005 nan 8.190 nan 0.000 0.436 181 T N 1.049 115.432 114.554 -0.286 0.000 3.149 181 T HA 0.722 5.074 4.350 0.003 0.000 0.373 181 T C -0.436 174.133 174.700 -0.218 0.000 1.364 181 T CA -0.483 61.486 62.100 -0.219 0.000 1.110 181 T CB 0.142 68.923 68.868 -0.145 0.000 1.127 181 T HN 0.355 nan 8.240 nan 0.000 0.576 182 M N 2.013 121.455 119.600 -0.263 0.000 2.691 182 M HA 0.535 5.017 4.480 0.003 0.000 0.293 182 M C 0.348 176.569 176.300 -0.132 0.000 1.259 182 M CA -1.006 54.165 55.300 -0.215 0.000 0.827 182 M CB 2.239 34.611 32.600 -0.379 0.000 1.753 182 M HN 0.632 nan 8.290 nan 0.000 0.465 183 S N 0.923 116.591 115.700 -0.054 0.000 2.549 183 S HA 0.144 4.616 4.470 0.003 0.000 0.279 183 S C 0.824 175.407 174.600 -0.029 0.000 1.321 183 S CA -0.320 57.866 58.200 -0.023 0.000 1.054 183 S CB 0.860 64.073 63.200 0.022 0.000 0.899 183 S HN 0.593 nan 8.310 nan 0.000 0.497 184 Q N 1.724 121.505 119.800 -0.032 0.000 2.217 184 Q HA -0.203 4.139 4.340 0.003 0.000 0.209 184 Q C 1.081 177.084 176.000 0.005 0.000 0.988 184 Q CA 2.044 57.831 55.803 -0.026 0.000 0.878 184 Q CB -0.500 28.226 28.738 -0.020 0.000 0.909 184 Q HN 0.794 nan 8.270 nan 0.000 0.424 185 D N 0.266 120.681 120.400 0.026 0.000 2.078 185 D HA -0.107 4.534 4.640 0.003 0.000 0.193 185 D C 1.835 178.190 176.300 0.092 0.000 0.990 185 D CA 1.645 55.676 54.000 0.051 0.000 0.827 185 D CB -0.375 40.457 40.800 0.054 0.000 0.975 185 D HN 0.244 nan 8.370 nan 0.000 0.451 186 A N 0.896 123.792 122.820 0.126 0.000 1.869 186 A HA -0.221 4.101 4.320 0.003 0.000 0.218 186 A C 2.403 180.097 177.584 0.184 0.000 1.203 186 A CA 1.642 53.807 52.037 0.213 0.000 0.638 186 A CB -1.112 18.002 19.000 0.190 0.000 0.831 186 A HN 0.250 nan 8.150 nan 0.000 0.450 187 L N -1.354 119.926 121.223 0.096 0.000 1.951 187 L HA -0.254 4.087 4.340 0.003 0.000 0.222 187 L C 2.546 179.475 176.870 0.098 0.000 1.078 187 L CA 1.700 56.581 54.840 0.069 0.000 0.778 187 L CB -0.933 41.073 42.059 -0.088 0.000 0.893 187 L HN 0.457 nan 8.230 nan 0.000 0.436 188 L N 0.176 121.434 121.223 0.058 0.000 2.129 188 L HA -0.217 4.125 4.340 0.003 0.000 0.212 188 L C 2.543 179.460 176.870 0.078 0.000 1.087 188 L CA 2.101 56.973 54.840 0.054 0.000 0.757 188 L CB -0.973 41.109 42.059 0.037 0.000 0.896 188 L HN 0.255 nan 8.230 nan 0.000 0.434 189 A N -0.851 122.035 122.820 0.111 0.000 1.855 189 A HA -0.013 4.309 4.320 0.003 0.000 0.215 189 A C 2.467 180.133 177.584 0.136 0.000 1.191 189 A CA 1.717 53.826 52.037 0.119 0.000 0.613 189 A CB -1.138 17.956 19.000 0.157 0.000 0.829 189 A HN 0.531 nan 8.150 nan 0.000 0.442 190 A N -0.375 122.554 122.820 0.181 0.000 1.883 190 A HA -0.119 4.203 4.320 0.003 0.000 0.217 190 A C 2.168 179.830 177.584 0.130 0.000 1.186 190 A CA 1.818 53.939 52.037 0.140 0.000 0.624 190 A CB -0.774 18.245 19.000 0.031 0.000 0.822 190 A HN 0.723 nan 8.150 nan 0.000 0.444 191 L N -0.729 120.568 121.223 0.124 0.000 2.127 191 L HA -0.132 4.209 4.340 0.003 0.000 0.211 191 L C 2.454 179.368 176.870 0.073 0.000 1.089 191 L CA 1.902 56.791 54.840 0.081 0.000 0.757 191 L CB -0.278 41.810 42.059 0.047 0.000 0.899 191 L HN 0.337 nan 8.230 nan 0.000 0.434 192 R N -1.365 119.184 120.500 0.082 0.000 2.140 192 R HA 0.063 4.405 4.340 0.003 0.000 0.213 192 R C 2.193 178.564 176.300 0.117 0.000 1.059 192 R CA 0.802 56.950 56.100 0.080 0.000 1.000 192 R CB -0.165 30.173 30.300 0.064 0.000 0.910 192 R HN 0.361 nan 8.270 nan 0.000 0.455 193 L N 0.198 121.502 121.223 0.135 0.000 2.042 193 L HA -0.150 4.192 4.340 0.003 0.000 0.210 193 L C 1.182 178.227 176.870 0.293 0.000 1.076 193 L CA 1.204 56.184 54.840 0.233 0.000 0.749 193 L CB -0.167 41.995 42.059 0.171 0.000 0.893 193 L HN 0.011 nan 8.230 nan 0.000 0.432 194 S N 0.111 115.917 115.700 0.176 0.000 2.699 194 S HA 0.408 4.880 4.470 0.003 0.000 0.251 194 S C 1.138 175.786 174.600 0.079 0.000 1.179 194 S CA 0.262 58.536 58.200 0.123 0.000 1.200 194 S CB 0.178 63.443 63.200 0.109 0.000 0.848 194 S HN 0.415 nan 8.310 nan 0.000 0.472 195 A N 0.504 123.379 122.820 0.093 0.000 2.739 195 A HA -0.131 4.191 4.320 0.003 0.000 0.295 195 A C 1.685 179.289 177.584 0.034 0.000 1.477 195 A CA 1.203 53.279 52.037 0.067 0.000 0.931 195 A CB -1.997 17.037 19.000 0.057 0.000 0.959 195 A HN 1.721 nan 8.150 nan 0.000 0.555 196 G N -2.593 106.218 108.800 0.018 0.000 2.213 196 G HA2 0.029 3.990 3.960 0.003 0.000 0.236 196 G HA3 0.029 3.990 3.960 0.003 0.000 0.236 196 G C 0.551 175.391 174.900 -0.101 0.000 0.991 196 G CA 0.892 45.974 45.100 -0.030 0.000 0.629 196 G HN 2.458 nan 8.290 nan 0.000 0.517 197 S N 1.745 117.394 115.700 -0.085 0.000 2.455 197 S HA 0.624 5.095 4.470 0.003 0.000 0.278 197 S C -1.703 172.804 174.600 -0.155 0.000 1.216 197 S CA -0.889 57.211 58.200 -0.166 0.000 1.055 197 S CB 1.887 65.038 63.200 -0.083 0.000 0.939 197 S HN 0.255 nan 8.310 nan 0.000 0.494 198 P HA 0.320 nan 4.420 nan 0.000 0.274 198 P C 1.484 178.753 177.300 -0.051 0.000 1.264 198 P CA 0.683 63.705 63.100 -0.129 0.000 0.795 198 P CB -0.085 31.481 31.700 -0.224 0.000 1.064 199 G N -0.164 108.698 108.800 0.104 0.000 4.236 199 G HA2 -0.430 3.532 3.960 0.003 0.000 0.222 199 G HA3 -0.430 3.532 3.960 0.003 0.000 0.222 199 G C 1.458 176.440 174.900 0.135 0.000 1.354 199 G CA 1.196 46.366 45.100 0.117 0.000 0.966 199 G HN 0.710 nan 8.290 nan 0.000 0.624 200 A N 0.880 123.756 122.820 0.093 0.000 1.940 200 A HA 0.282 4.604 4.320 0.003 0.000 0.219 200 A C 2.950 180.613 177.584 0.133 0.000 1.176 200 A CA 3.456 55.563 52.037 0.118 0.000 0.631 200 A CB -1.031 18.022 19.000 0.088 0.000 0.814 200 A HN 2.057 nan 8.150 nan 0.000 0.446 201 A N -0.246 122.644 122.820 0.118 0.000 1.834 201 A HA -0.149 4.172 4.320 0.003 0.000 0.216 201 A C 2.174 179.910 177.584 0.253 0.000 1.203 201 A CA 1.632 53.768 52.037 0.164 0.000 0.621 201 A CB -1.025 18.058 19.000 0.139 0.000 0.841 201 A HN 0.596 nan 8.150 nan 0.000 0.446 202 L N -0.726 120.631 121.223 0.224 0.000 2.085 202 L HA -0.339 4.003 4.340 0.003 0.000 0.218 202 L C 2.937 179.966 176.870 0.265 0.000 1.080 202 L CA 1.808 56.784 54.840 0.226 0.000 0.776 202 L CB -0.461 41.673 42.059 0.126 0.000 0.891 202 L HN 0.517 nan 8.230 nan 0.000 0.437 203 A N -0.074 122.871 122.820 0.208 0.000 1.870 203 A HA -0.316 4.005 4.320 0.003 0.000 0.219 203 A C 2.095 179.783 177.584 0.172 0.000 1.224 203 A CA 2.455 54.602 52.037 0.184 0.000 0.650 203 A CB -1.163 17.941 19.000 0.174 0.000 0.836 203 A HN 0.499 nan 8.150 nan 0.000 0.454 204 L N -2.141 119.166 121.223 0.139 0.000 2.064 204 L HA -0.288 4.054 4.340 0.003 0.000 0.216 204 L C 2.575 179.438 176.870 -0.012 0.000 1.077 204 L CA 1.995 56.877 54.840 0.070 0.000 0.766 204 L CB -0.786 41.263 42.059 -0.017 0.000 0.890 204 L HN 0.445 nan 8.230 nan 0.000 0.435 205 F N -0.566 119.378 119.950 -0.010 0.000 2.206 205 F HA -0.160 4.368 4.527 0.003 0.000 0.298 205 F C 2.779 178.567 175.800 -0.019 0.000 1.090 205 F CA 1.032 58.958 58.000 -0.124 0.000 1.323 205 F CB -0.500 38.334 39.000 -0.277 0.000 1.028 205 F HN 0.057 nan 8.300 nan 0.000 0.492 206 Q N 0.580 120.497 119.800 0.195 0.000 1.967 206 Q HA -0.033 4.309 4.340 0.003 0.000 0.202 206 Q C 1.759 177.832 176.000 0.122 0.000 0.985 206 Q CA 1.136 57.018 55.803 0.132 0.000 0.839 206 Q CB -1.104 27.707 28.738 0.122 0.000 0.906 206 Q HN 0.405 nan 8.270 nan 0.000 0.423 207 G N 0.851 109.730 108.800 0.131 0.000 2.744 207 G HA2 -0.147 3.815 3.960 0.003 0.000 0.257 207 G HA3 -0.147 3.815 3.960 0.003 0.000 0.257 207 G C 0.092 175.066 174.900 0.123 0.000 1.244 207 G CA -0.212 44.962 45.100 0.123 0.000 0.916 207 G HN 0.185 nan 8.290 nan 0.000 0.564 208 D N -0.451 120.014 120.400 0.108 0.000 2.384 208 D HA -0.093 4.549 4.640 0.003 0.000 0.222 208 D C 2.180 178.546 176.300 0.110 0.000 0.976 208 D CA 0.296 54.353 54.000 0.096 0.000 0.915 208 D CB 0.027 40.872 40.800 0.076 0.000 0.896 208 D HN 0.257 nan 8.370 nan 0.000 0.523 209 N N -0.131 118.656 118.700 0.145 0.000 2.036 209 N HA -0.189 4.552 4.740 0.003 0.000 0.195 209 N C 1.592 177.209 175.510 0.177 0.000 1.037 209 N CA 0.796 53.969 53.050 0.205 0.000 0.855 209 N CB -0.511 38.130 38.487 0.257 0.000 1.033 209 N HN 0.437 nan 8.380 nan 0.000 0.423 210 W N 1.878 123.129 121.300 -0.082 0.000 2.379 210 W HA -0.136 4.526 4.660 0.004 0.000 0.307 210 W C 1.804 178.239 176.519 -0.141 0.000 1.200 210 W CA 1.103 58.316 57.345 -0.220 0.000 1.297 210 W CB -0.323 28.965 29.460 -0.288 0.000 1.140 210 W HN 0.242 nan 8.180 nan 0.000 0.507 211 Q N 0.023 119.876 119.800 0.088 0.000 2.217 211 Q HA -0.230 4.112 4.340 0.003 0.000 0.209 211 Q C 2.308 178.259 176.000 -0.081 0.000 0.988 211 Q CA 2.166 57.967 55.803 -0.004 0.000 0.878 211 Q CB -0.421 28.346 28.738 0.049 0.000 0.909 211 Q HN 0.283 nan 8.270 nan 0.000 0.424 212 A N 0.399 123.198 122.820 -0.034 0.000 2.067 212 A HA -0.116 4.206 4.320 0.003 0.000 0.217 212 A C 1.878 179.488 177.584 0.044 0.000 1.156 212 A CA 0.992 53.038 52.037 0.014 0.000 0.683 212 A CB -0.228 18.810 19.000 0.063 0.000 0.808 212 A HN 0.237 nan 8.150 nan 0.000 0.455 213 R N -0.058 120.328 120.500 -0.190 0.000 2.093 213 R HA -0.024 4.318 4.340 0.003 0.000 0.224 213 R C 1.823 177.879 176.300 -0.407 0.000 1.101 213 R CA 1.443 57.279 56.100 -0.439 0.000 0.979 213 R CB -0.312 29.217 30.300 -1.285 0.000 0.877 213 R HN 0.535 nan 8.270 nan 0.000 0.441 214 E N -0.582 119.332 120.200 -0.476 0.000 2.160 214 E HA -0.152 4.200 4.350 0.003 0.000 0.195 214 E C 1.169 177.659 176.600 -0.182 0.000 0.991 214 E CA 1.854 58.056 56.400 -0.330 0.000 0.810 214 E CB 0.165 29.702 29.700 -0.273 0.000 0.742 214 E HN 0.433 nan 8.360 nan 0.000 0.466 215 T N 0.544 115.020 114.554 -0.130 0.000 3.043 215 T HA -0.060 4.292 4.350 0.003 0.000 0.263 215 T C 1.589 176.251 174.700 -0.063 0.000 1.094 215 T CA 0.234 62.286 62.100 -0.080 0.000 1.127 215 T CB 0.033 68.867 68.868 -0.056 0.000 0.905 215 T HN 0.052 nan 8.240 nan 0.000 0.490 216 L N 1.064 122.264 121.223 -0.039 0.000 2.072 216 L HA 0.097 4.439 4.340 0.003 0.000 0.205 216 L C 2.354 179.189 176.870 -0.057 0.000 1.079 216 L CA 1.341 56.174 54.840 -0.011 0.000 0.752 216 L CB -1.070 41.045 42.059 0.094 0.000 0.906 216 L HN 0.249 nan 8.230 nan 0.000 0.436 217 C N -0.725 118.517 119.300 -0.098 0.000 2.413 217 C HA -0.162 4.300 4.460 0.003 0.000 0.276 217 C C 2.746 177.677 174.990 -0.098 0.000 1.248 217 C CA 0.818 59.766 59.018 -0.116 0.000 1.742 217 C CB -0.784 26.857 27.740 -0.167 0.000 2.017 217 C HN 0.607 nan 8.230 nan 0.000 0.481 218 Q N 0.955 120.699 119.800 -0.093 0.000 2.030 218 Q HA -0.093 4.248 4.340 0.003 0.000 0.204 218 Q C 2.301 178.263 176.000 -0.063 0.000 0.986 218 Q CA 2.387 58.145 55.803 -0.074 0.000 0.843 218 Q CB -0.525 28.169 28.738 -0.074 0.000 0.904 218 Q HN 0.664 nan 8.270 nan 0.000 0.420 219 A N -0.804 121.973 122.820 -0.072 0.000 2.016 219 A HA -0.043 4.279 4.320 0.003 0.000 0.217 219 A C 1.868 179.405 177.584 -0.078 0.000 1.162 219 A CA 0.769 52.765 52.037 -0.068 0.000 0.662 219 A CB -0.412 18.539 19.000 -0.082 0.000 0.812 219 A HN 0.381 nan 8.150 nan 0.000 0.450 220 L N -0.130 121.018 121.223 -0.125 0.000 2.044 220 L HA 0.030 4.372 4.340 0.003 0.000 0.205 220 L C 2.736 179.482 176.870 -0.208 0.000 1.075 220 L CA 1.924 56.630 54.840 -0.224 0.000 0.747 220 L CB -1.050 40.901 42.059 -0.180 0.000 0.903 220 L HN 0.354 nan 8.230 nan 0.000 0.435 221 A N -1.442 121.304 122.820 -0.123 0.000 2.009 221 A HA -0.353 3.968 4.320 0.003 0.000 0.222 221 A C 2.289 179.817 177.584 -0.093 0.000 1.175 221 A CA 2.443 54.420 52.037 -0.099 0.000 0.651 221 A CB -1.126 17.839 19.000 -0.059 0.000 0.815 221 A HN 0.693 nan 8.150 nan 0.000 0.459 222 Y N -0.276 119.909 120.300 -0.192 0.000 2.343 222 Y HA 0.031 4.582 4.550 0.002 0.000 0.294 222 Y C 2.649 178.408 175.900 -0.234 0.000 1.122 222 Y CA 1.289 59.282 58.100 -0.177 0.000 1.173 222 Y CB -0.186 38.193 38.460 -0.136 0.000 1.077 222 Y HN 0.240 nan 8.280 nan 0.000 0.542 223 S N 0.077 115.626 115.700 -0.251 0.000 2.359 223 S HA -0.209 4.263 4.470 0.003 0.000 0.224 223 S C 2.017 176.226 174.600 -0.652 0.000 1.035 223 S CA 1.508 59.386 58.200 -0.537 0.000 1.018 223 S CB -0.763 61.952 63.200 -0.809 0.000 0.876 223 S HN 0.337 nan 8.310 nan 0.000 0.448 224 V N 2.842 122.409 119.914 -0.578 0.000 2.215 224 V HA -0.183 3.939 4.120 0.003 0.000 0.249 224 V C -0.675 175.265 176.094 -0.257 0.000 1.054 224 V CA 2.149 64.267 62.300 -0.303 0.000 1.012 224 V CB -1.777 29.922 31.823 -0.207 0.000 0.639 224 V HN 0.365 nan 8.190 nan 0.000 0.448 225 P HA -0.089 nan 4.420 nan 0.000 0.220 225 P C 1.763 178.868 177.300 -0.325 0.000 1.148 225 P CA 1.848 64.650 63.100 -0.497 0.000 0.803 225 P CB -0.138 31.276 31.700 -0.476 0.000 0.782 226 S N -2.093 113.349 115.700 -0.430 0.000 2.524 226 S HA 0.249 4.721 4.470 0.003 0.000 0.216 226 S C 1.773 176.280 174.600 -0.154 0.000 0.987 226 S CA 0.495 58.459 58.200 -0.393 0.000 0.909 226 S CB -1.239 61.428 63.200 -0.888 0.000 0.781 226 S HN 0.255 nan 8.310 nan 0.000 0.521 227 G N 1.528 110.304 108.800 -0.041 0.000 2.166 227 G HA2 -0.269 3.692 3.960 0.003 0.000 0.260 227 G HA3 -0.269 3.692 3.960 0.003 0.000 0.260 227 G C -0.196 174.881 174.900 0.295 0.000 0.986 227 G CA 0.394 45.618 45.100 0.208 0.000 0.683 227 G HN 0.651 nan 8.290 nan 0.000 0.527 228 D N -0.497 119.982 120.400 0.131 0.000 2.456 228 D HA 0.404 5.045 4.640 0.003 0.000 0.219 228 D C 0.829 177.273 176.300 0.241 0.000 1.126 228 D CA -0.837 53.305 54.000 0.236 0.000 0.890 228 D CB 0.036 40.997 40.800 0.269 0.000 1.025 228 D HN 0.279 nan 8.370 nan 0.000 0.511 229 W N 2.287 123.663 121.300 0.126 0.000 2.762 229 W HA 0.065 4.726 4.660 0.002 0.000 0.265 229 W C 1.682 178.288 176.519 0.145 0.000 1.263 229 W CA -0.324 57.093 57.345 0.120 0.000 1.411 229 W CB -0.795 28.722 29.460 0.095 0.000 1.065 229 W HN 0.511 nan 8.180 nan 0.000 0.609 230 Y N 1.706 122.159 120.300 0.255 0.000 2.465 230 Y HA -0.265 4.287 4.550 0.003 0.000 0.289 230 Y C 2.555 178.519 175.900 0.106 0.000 1.150 230 Y CA 1.614 59.804 58.100 0.150 0.000 1.293 230 Y CB -0.560 37.965 38.460 0.107 0.000 0.977 230 Y HN -0.062 nan 8.280 nan 0.000 0.556 231 S N 0.234 115.986 115.700 0.086 0.000 2.387 231 S HA -0.235 4.237 4.470 0.003 0.000 0.230 231 S C 1.933 176.473 174.600 -0.099 0.000 1.035 231 S CA 1.728 59.906 58.200 -0.037 0.000 1.014 231 S CB -0.777 62.470 63.200 0.077 0.000 0.836 231 S HN 0.623 nan 8.310 nan 0.000 0.466 232 L N 0.568 121.770 121.223 -0.034 0.000 2.265 232 L HA -0.060 4.282 4.340 0.003 0.000 0.215 232 L C 2.537 179.370 176.870 -0.062 0.000 1.117 232 L CA 0.671 55.489 54.840 -0.035 0.000 0.782 232 L CB -0.782 41.298 42.059 0.034 0.000 0.914 232 L HN 0.357 nan 8.230 nan 0.000 0.441 233 L N 0.859 122.007 121.223 -0.125 0.000 2.034 233 L HA -0.297 4.045 4.340 0.003 0.000 0.217 233 L C 2.734 179.542 176.870 -0.104 0.000 1.077 233 L CA 2.216 56.973 54.840 -0.138 0.000 0.769 233 L CB -0.961 40.917 42.059 -0.302 0.000 0.890 233 L HN 0.222 nan 8.230 nan 0.000 0.435 234 A N -0.734 122.006 122.820 -0.132 0.000 1.896 234 A HA -0.267 4.055 4.320 0.003 0.000 0.220 234 A C 2.391 179.947 177.584 -0.047 0.000 1.206 234 A CA 2.892 54.877 52.037 -0.087 0.000 0.647 234 A CB -1.349 17.592 19.000 -0.099 0.000 0.828 234 A HN 0.658 nan 8.150 nan 0.000 0.455 235 A N -1.465 121.326 122.820 -0.049 0.000 2.067 235 A HA 0.291 4.612 4.320 0.003 0.000 0.217 235 A C 2.074 179.641 177.584 -0.029 0.000 1.156 235 A CA 1.167 53.184 52.037 -0.034 0.000 0.683 235 A CB -0.343 18.638 19.000 -0.032 0.000 0.808 235 A HN 0.457 nan 8.150 nan 0.000 0.455 236 L N -0.787 120.423 121.223 -0.021 0.000 2.168 236 L HA 0.068 4.410 4.340 0.003 0.000 0.203 236 L C 0.937 177.810 176.870 0.004 0.000 1.078 236 L CA 0.196 55.025 54.840 -0.019 0.000 0.780 236 L CB -0.371 41.688 42.059 0.001 0.000 0.939 236 L HN 0.265 nan 8.230 nan 0.000 0.451 237 N N 1.147 119.855 118.700 0.012 0.000 2.406 237 N HA -0.010 4.731 4.740 0.003 0.000 0.269 237 N C -0.735 174.823 175.510 0.079 0.000 1.210 237 N CA 0.594 53.660 53.050 0.025 0.000 0.966 237 N CB -0.405 38.082 38.487 0.001 0.000 1.293 237 N HN 0.235 nan 8.380 nan 0.000 0.491 238 H N 1.313 120.355 119.070 -0.047 0.000 2.950 238 H HA 0.072 4.630 4.556 0.003 0.000 0.307 238 H C 0.046 175.346 175.328 -0.047 0.000 1.403 238 H CA -0.385 55.637 56.048 -0.043 0.000 1.145 238 H CB 1.017 30.750 29.762 -0.049 0.000 1.844 238 H HN 0.452 nan 8.280 nan 0.000 0.515 239 E N 0.360 120.287 120.200 -0.454 0.000 2.077 239 E HA -0.129 4.222 4.350 0.003 0.000 0.193 239 E C 0.608 177.249 176.600 0.067 0.000 0.989 239 E CA 0.903 57.203 56.400 -0.166 0.000 0.800 239 E CB 0.259 29.807 29.700 -0.253 0.000 0.746 239 E HN 0.433 nan 8.360 nan 0.000 0.452 240 Q N -0.327 119.680 119.800 0.346 0.000 2.387 240 Q HA 0.043 4.385 4.340 0.003 0.000 0.211 240 Q C 1.488 177.458 176.000 -0.049 0.000 0.952 240 Q CA 0.380 56.250 55.803 0.113 0.000 0.957 240 Q CB 0.450 29.217 28.738 0.049 0.000 1.002 240 Q HN 0.270 nan 8.270 nan 0.000 0.502 241 A N 2.124 124.941 122.820 -0.006 0.000 1.927 241 A HA -0.167 4.155 4.320 0.003 0.000 0.220 241 A C -0.476 177.034 177.584 -0.124 0.000 1.185 241 A CA 1.310 53.304 52.037 -0.071 0.000 0.639 241 A CB -1.261 17.724 19.000 -0.026 0.000 0.820 241 A HN 0.306 nan 8.150 nan 0.000 0.451 242 P HA 0.040 nan 4.420 nan 0.000 0.226 242 P C 1.355 178.577 177.300 -0.129 0.000 1.153 242 P CA 1.406 64.458 63.100 -0.080 0.000 0.777 242 P CB 0.007 31.677 31.700 -0.050 0.000 0.794 243 A N 0.068 122.750 122.820 -0.229 0.000 1.903 243 A HA -0.057 4.265 4.320 0.003 0.000 0.213 243 A C 2.252 179.321 177.584 -0.857 0.000 1.185 243 A CA 0.857 52.671 52.037 -0.371 0.000 0.628 243 A CB -0.753 18.053 19.000 -0.322 0.000 0.830 243 A HN 0.013 nan 8.150 nan 0.000 0.446 244 R N -0.471 119.476 120.500 -0.922 0.000 2.115 244 R HA 0.100 4.442 4.340 0.003 0.000 0.226 244 R C 1.934 177.992 176.300 -0.404 0.000 1.100 244 R CA 0.923 56.371 56.100 -1.087 0.000 0.980 244 R CB -0.400 29.514 30.300 -0.644 0.000 0.875 244 R HN 0.459 nan 8.270 nan 0.000 0.445 245 L N -0.569 120.523 121.223 -0.219 0.000 2.017 245 L HA -0.225 4.116 4.340 0.003 0.000 0.208 245 L C 2.548 179.433 176.870 0.024 0.000 1.073 245 L CA 1.648 56.462 54.840 -0.044 0.000 0.745 245 L CB -0.562 41.491 42.059 -0.010 0.000 0.894 245 L HN 0.276 nan 8.230 nan 0.000 0.432 246 H N -0.774 118.245 119.070 -0.085 0.000 2.390 246 H HA -0.250 4.308 4.556 0.003 0.000 0.298 246 H C 1.906 177.347 175.328 0.187 0.000 1.106 246 H CA 2.052 58.121 56.048 0.035 0.000 1.297 246 H CB -0.110 29.668 29.762 0.025 0.000 1.375 246 H HN 0.238 nan 8.280 nan 0.000 0.509 247 W N 0.374 121.630 121.300 -0.073 0.000 2.335 247 W HA -0.165 4.496 4.660 0.002 0.000 0.311 247 W C 2.405 178.847 176.519 -0.130 0.000 1.213 247 W CA 1.083 58.344 57.345 -0.141 0.000 1.274 247 W CB -1.477 27.941 29.460 -0.070 0.000 1.148 247 W HN 0.363 nan 8.180 nan 0.000 0.498 248 L N 1.036 122.366 121.223 0.178 0.000 2.141 248 L HA 0.032 4.374 4.340 0.003 0.000 0.209 248 L C 2.199 179.124 176.870 0.090 0.000 1.094 248 L CA 2.439 57.354 54.840 0.125 0.000 0.763 248 L CB -1.109 41.029 42.059 0.132 0.000 0.908 248 L HN -0.097 nan 8.230 nan 0.000 0.437 249 A N -1.053 121.795 122.820 0.047 0.000 1.970 249 A HA -0.101 4.221 4.320 0.003 0.000 0.216 249 A C 2.327 179.905 177.584 -0.010 0.000 1.170 249 A CA 1.584 53.641 52.037 0.032 0.000 0.645 249 A CB -1.158 17.862 19.000 0.033 0.000 0.816 249 A HN 0.599 nan 8.150 nan 0.000 0.447 250 T N -1.560 112.938 114.554 -0.093 0.000 2.821 250 T HA -0.037 4.315 4.350 0.003 0.000 0.267 250 T C 1.861 176.549 174.700 -0.021 0.000 1.046 250 T CA 1.270 63.317 62.100 -0.089 0.000 1.139 250 T CB -0.515 68.249 68.868 -0.172 0.000 0.871 250 T HN 0.262 nan 8.240 nan 0.000 0.454 251 L N 0.265 121.488 121.223 0.000 0.000 2.017 251 L HA 0.015 4.357 4.340 0.003 0.000 0.208 251 L C 2.867 179.769 176.870 0.053 0.000 1.073 251 L CA 1.325 56.177 54.840 0.020 0.000 0.745 251 L CB -0.563 41.512 42.059 0.025 0.000 0.894 251 L HN 0.286 nan 8.230 nan 0.000 0.432 252 L N -0.883 120.386 121.223 0.077 0.000 2.079 252 L HA -0.292 4.050 4.340 0.003 0.000 0.210 252 L C 2.612 179.530 176.870 0.079 0.000 1.081 252 L CA 1.530 56.430 54.840 0.100 0.000 0.752 252 L CB -0.346 41.776 42.059 0.106 0.000 0.896 252 L HN 0.396 nan 8.230 nan 0.000 0.433 253 M N -0.495 119.137 119.600 0.053 0.000 2.254 253 M HA -0.159 4.323 4.480 0.003 0.000 0.265 253 M C 1.554 177.887 176.300 0.055 0.000 1.066 253 M CA 1.578 56.908 55.300 0.050 0.000 1.123 253 M CB -0.052 32.566 32.600 0.031 0.000 1.388 253 M HN 0.073 nan 8.290 nan 0.000 0.425 254 D N 0.805 121.230 120.400 0.042 0.000 2.144 254 D HA -0.080 4.562 4.640 0.003 0.000 0.200 254 D C 2.015 178.344 176.300 0.049 0.000 0.978 254 D CA 1.536 55.558 54.000 0.037 0.000 0.833 254 D CB -0.295 40.517 40.800 0.019 0.000 0.961 254 D HN 0.524 nan 8.370 nan 0.000 0.470 255 A N 1.140 123.999 122.820 0.064 0.000 1.841 255 A HA -0.164 4.158 4.320 0.003 0.000 0.216 255 A C 2.376 180.043 177.584 0.139 0.000 1.199 255 A CA 1.039 53.123 52.037 0.079 0.000 0.621 255 A CB -1.077 17.994 19.000 0.118 0.000 0.835 255 A HN 0.229 nan 8.150 nan 0.000 0.445 256 L N -0.663 120.668 121.223 0.180 0.000 2.137 256 L HA -0.270 4.072 4.340 0.003 0.000 0.213 256 L C 2.575 179.602 176.870 0.262 0.000 1.085 256 L CA 1.850 56.832 54.840 0.237 0.000 0.760 256 L CB -0.278 41.876 42.059 0.158 0.000 0.893 256 L HN 0.440 nan 8.230 nan 0.000 0.434 257 K N -0.899 119.592 120.400 0.153 0.000 2.155 257 K HA -0.115 4.207 4.320 0.003 0.000 0.203 257 K C 2.149 178.829 176.600 0.134 0.000 1.052 257 K CA 0.751 57.117 56.287 0.132 0.000 0.948 257 K CB -0.051 32.486 32.500 0.061 0.000 0.728 257 K HN 0.302 nan 8.250 nan 0.000 0.448 258 R N 0.125 120.665 120.500 0.066 0.000 2.092 258 R HA -0.073 4.269 4.340 0.003 0.000 0.231 258 R C 1.940 178.221 176.300 -0.032 0.000 1.119 258 R CA 0.918 57.011 56.100 -0.011 0.000 0.970 258 R CB -0.215 30.032 30.300 -0.088 0.000 0.864 258 R HN 0.327 nan 8.270 nan 0.000 0.440 259 H N -0.627 118.464 119.070 0.036 0.000 2.543 259 H HA -0.066 4.492 4.556 0.003 0.000 0.286 259 H C 1.020 176.236 175.328 -0.188 0.000 1.037 259 H CA 1.046 57.053 56.048 -0.069 0.000 1.250 259 H CB 0.233 29.939 29.762 -0.094 0.000 1.373 259 H HN 0.360 nan 8.280 nan 0.000 0.580 260 H N -1.366 117.761 119.070 0.094 0.000 2.755 260 H HA 0.142 4.700 4.556 0.003 0.000 0.273 260 H C 1.127 176.470 175.328 0.025 0.000 1.055 260 H CA 0.526 56.606 56.048 0.053 0.000 1.191 260 H CB 1.082 30.871 29.762 0.044 0.000 1.536 260 H HN 0.393 nan 8.280 nan 0.000 0.529 261 G N 1.882 110.743 108.800 0.102 0.000 2.273 261 G HA2 -0.262 3.700 3.960 0.003 0.000 0.280 261 G HA3 -0.262 3.700 3.960 0.003 0.000 0.280 261 G C 0.505 175.439 174.900 0.056 0.000 1.047 261 G CA 0.352 45.483 45.100 0.051 0.000 0.869 261 G HN 0.629 nan 8.290 nan 0.000 0.502 262 A N -0.770 122.091 122.820 0.069 0.000 2.406 262 A HA 0.847 5.168 4.320 0.003 0.000 0.243 262 A C 1.622 179.223 177.584 0.028 0.000 1.082 262 A CA 0.846 52.911 52.037 0.047 0.000 0.786 262 A CB 0.448 19.474 19.000 0.043 0.000 1.029 262 A HN 1.750 nan 8.150 nan 0.000 0.495 263 A N 0.152 122.985 122.820 0.020 0.000 1.844 263 A HA 0.095 4.416 4.320 0.003 0.000 0.212 263 A C 1.358 178.950 177.584 0.014 0.000 1.221 263 A CA 1.317 53.363 52.037 0.015 0.000 0.607 263 A CB -0.727 18.280 19.000 0.013 0.000 0.878 263 A HN 0.920 nan 8.150 nan 0.000 0.451 264 Q N 0.681 120.490 119.800 0.015 0.000 2.286 264 Q HA 0.453 4.795 4.340 0.003 0.000 0.257 264 Q C -0.447 175.563 176.000 0.017 0.000 0.941 264 Q CA -0.430 55.382 55.803 0.016 0.000 0.912 264 Q CB 0.983 29.731 28.738 0.016 0.000 1.192 264 Q HN 0.515 nan 8.270 nan 0.000 0.410 265 V N 1.088 121.012 119.914 0.017 0.000 3.096 265 V HA 0.429 4.551 4.120 0.003 0.000 0.319 265 V C 0.575 176.680 176.094 0.019 0.000 1.103 265 V CA -0.385 61.925 62.300 0.017 0.000 1.016 265 V CB 1.397 33.227 31.823 0.013 0.000 1.090 265 V HN 0.928 nan 8.190 nan 0.000 0.449 266 T N 1.599 116.164 114.554 0.017 0.000 2.814 266 T HA 0.013 4.365 4.350 0.003 0.000 0.254 266 T C 0.868 175.576 174.700 0.014 0.000 1.037 266 T CA 1.926 64.039 62.100 0.021 0.000 1.143 266 T CB -0.408 68.471 68.868 0.019 0.000 0.866 266 T HN 0.856 nan 8.240 nan 0.000 0.431 267 N N 1.911 120.608 118.700 -0.005 0.000 3.254 267 N HA 0.204 4.946 4.740 0.003 0.000 0.308 267 N C 0.891 176.401 175.510 -0.001 0.000 1.281 267 N CA -0.102 52.937 53.050 -0.018 0.000 1.212 267 N CB 0.092 38.545 38.487 -0.057 0.000 1.478 267 N HN 0.037 nan 8.380 nan 0.000 0.548 268 V N 0.298 120.224 119.914 0.020 0.000 2.613 268 V HA -0.315 3.807 4.120 0.003 0.000 0.259 268 V C 1.920 178.033 176.094 0.031 0.000 1.099 268 V CA 2.098 64.413 62.300 0.026 0.000 1.115 268 V CB -0.471 31.374 31.823 0.036 0.000 0.686 268 V HN 0.674 nan 8.190 nan 0.000 0.481 269 D N 0.606 121.031 120.400 0.042 0.000 2.333 269 D HA -0.038 4.604 4.640 0.003 0.000 0.208 269 D C 0.917 177.227 176.300 0.017 0.000 0.984 269 D CA 1.098 55.133 54.000 0.058 0.000 0.873 269 D CB 0.135 41.019 40.800 0.141 0.000 0.935 269 D HN 0.519 nan 8.370 nan 0.000 0.521 270 V N -1.774 118.130 119.914 -0.016 0.000 2.320 270 V HA 0.400 4.522 4.120 0.003 0.000 0.257 270 V C -2.481 173.598 176.094 -0.024 0.000 0.996 270 V CA -1.472 60.809 62.300 -0.032 0.000 0.928 270 V CB 1.312 33.093 31.823 -0.070 0.000 1.169 270 V HN -0.217 nan 8.190 nan 0.000 0.475 271 P HA 0.171 nan 4.420 nan 0.000 0.245 271 P C 1.626 178.919 177.300 -0.011 0.000 1.206 271 P CA 1.076 64.170 63.100 -0.010 0.000 0.781 271 P CB 0.457 32.154 31.700 -0.004 0.000 0.994 272 G N 0.724 109.517 108.800 -0.013 0.000 2.404 272 G HA2 -0.209 3.753 3.960 0.003 0.000 0.215 272 G HA3 -0.209 3.753 3.960 0.003 0.000 0.215 272 G C 1.315 176.208 174.900 -0.012 0.000 1.174 272 G CA 0.384 45.478 45.100 -0.011 0.000 0.780 272 G HN 0.219 nan 8.290 nan 0.000 0.537 273 L N 0.914 122.123 121.223 -0.023 0.000 2.056 273 L HA 0.045 4.386 4.340 0.003 0.000 0.207 273 L C 2.940 179.805 176.870 -0.008 0.000 1.078 273 L CA 1.212 56.036 54.840 -0.027 0.000 0.749 273 L CB -0.430 41.599 42.059 -0.049 0.000 0.901 273 L HN 0.085 nan 8.230 nan 0.000 0.433 274 V N -0.097 119.812 119.914 -0.009 0.000 2.407 274 V HA -0.295 3.827 4.120 0.003 0.000 0.248 274 V C 2.723 178.819 176.094 0.003 0.000 1.055 274 V CA 1.579 63.880 62.300 0.002 0.000 1.049 274 V CB -1.437 30.383 31.823 -0.005 0.000 0.662 274 V HN 0.583 nan 8.190 nan 0.000 0.455 275 A N -0.205 122.613 122.820 -0.004 0.000 1.841 275 A HA -0.234 4.088 4.320 0.003 0.000 0.214 275 A C 2.157 179.759 177.584 0.030 0.000 1.195 275 A CA 1.752 53.784 52.037 -0.008 0.000 0.611 275 A CB -0.652 18.342 19.000 -0.010 0.000 0.835 275 A HN 0.535 nan 8.150 nan 0.000 0.443 276 E N -0.562 119.671 120.200 0.056 0.000 2.273 276 E HA -0.174 4.178 4.350 0.003 0.000 0.198 276 E C 1.764 178.475 176.600 0.186 0.000 1.002 276 E CA 0.861 57.344 56.400 0.138 0.000 0.828 276 E CB -0.264 29.484 29.700 0.079 0.000 0.747 276 E HN 0.602 nan 8.360 nan 0.000 0.491 277 L N -0.432 120.858 121.223 0.112 0.000 2.095 277 L HA -0.063 4.278 4.340 0.003 0.000 0.204 277 L C 2.286 179.254 176.870 0.164 0.000 1.080 277 L CA 0.951 55.879 54.840 0.147 0.000 0.759 277 L CB -0.161 41.971 42.059 0.122 0.000 0.914 277 L HN 0.108 nan 8.230 nan 0.000 0.439 278 A N -0.624 122.242 122.820 0.077 0.000 2.121 278 A HA -0.183 4.139 4.320 0.003 0.000 0.218 278 A C 1.945 179.564 177.584 0.058 0.000 1.154 278 A CA 1.782 53.813 52.037 -0.009 0.000 0.679 278 A CB -0.530 18.275 19.000 -0.325 0.000 0.795 278 A HN 0.438 nan 8.150 nan 0.000 0.458 279 N N -1.141 117.595 118.700 0.060 0.000 2.305 279 N HA -0.017 4.725 4.740 0.003 0.000 0.179 279 N C 0.905 176.357 175.510 -0.097 0.000 1.019 279 N CA 1.030 54.053 53.050 -0.046 0.000 0.869 279 N CB -0.080 38.323 38.487 -0.142 0.000 1.000 279 N HN 0.585 nan 8.380 nan 0.000 0.431 280 H N -1.318 117.797 119.070 0.076 0.000 2.520 280 H HA 0.428 4.986 4.556 0.003 0.000 0.284 280 H C -0.893 174.496 175.328 0.102 0.000 1.037 280 H CA -0.047 56.047 56.048 0.076 0.000 1.168 280 H CB 0.355 30.153 29.762 0.061 0.000 1.497 280 H HN 0.018 nan 8.280 nan 0.000 0.547 281 L N 1.047 122.401 121.223 0.219 0.000 2.406 281 L HA 0.307 4.649 4.340 0.003 0.000 0.272 281 L C -0.061 176.865 176.870 0.093 0.000 0.980 281 L CA -0.745 54.191 54.840 0.160 0.000 0.831 281 L CB 1.915 44.084 42.059 0.183 0.000 1.253 281 L HN 0.071 nan 8.230 nan 0.000 0.406 282 S N 2.065 117.767 115.700 0.003 0.000 2.568 282 S HA 0.179 4.651 4.470 0.003 0.000 0.282 282 S C -1.883 172.615 174.600 -0.169 0.000 1.338 282 S CA -0.847 57.287 58.200 -0.111 0.000 1.045 282 S CB 0.425 63.570 63.200 -0.091 0.000 0.873 282 S HN 0.454 nan 8.310 nan 0.000 0.516 283 P HA -0.215 nan 4.420 nan 0.000 0.216 283 P C 1.969 179.184 177.300 -0.142 0.000 1.154 283 P CA 1.914 64.843 63.100 -0.285 0.000 0.865 283 P CB -0.250 31.233 31.700 -0.361 0.000 0.789 284 S N -0.350 115.266 115.700 -0.140 0.000 2.359 284 S HA -0.217 4.255 4.470 0.003 0.000 0.224 284 S C 2.001 176.522 174.600 -0.132 0.000 1.035 284 S CA 1.241 59.370 58.200 -0.119 0.000 1.018 284 S CB -0.998 62.137 63.200 -0.109 0.000 0.876 284 S HN 0.116 nan 8.310 nan 0.000 0.448 285 R N 0.654 121.083 120.500 -0.118 0.000 2.093 285 R HA 0.282 4.624 4.340 0.003 0.000 0.224 285 R C 2.518 178.758 176.300 -0.101 0.000 1.101 285 R CA 0.946 56.967 56.100 -0.131 0.000 0.979 285 R CB -0.621 29.627 30.300 -0.087 0.000 0.877 285 R HN 0.374 nan 8.270 nan 0.000 0.441 286 L N 0.978 122.175 121.223 -0.043 0.000 2.021 286 L HA -0.312 4.029 4.340 0.003 0.000 0.215 286 L C 2.820 179.680 176.870 -0.017 0.000 1.074 286 L CA 1.803 56.651 54.840 0.013 0.000 0.760 286 L CB -0.463 41.635 42.059 0.066 0.000 0.889 286 L HN 0.338 nan 8.230 nan 0.000 0.433 287 Q N -0.599 119.173 119.800 -0.047 0.000 2.187 287 Q HA -0.143 4.199 4.340 0.003 0.000 0.199 287 Q C 2.211 178.149 176.000 -0.103 0.000 0.957 287 Q CA 1.211 56.983 55.803 -0.052 0.000 0.857 287 Q CB 0.041 28.751 28.738 -0.047 0.000 0.929 287 Q HN 0.503 nan 8.270 nan 0.000 0.453 288 A N 0.777 123.488 122.820 -0.182 0.000 1.930 288 A HA -0.123 4.199 4.320 0.003 0.000 0.217 288 A C 1.925 179.350 177.584 -0.265 0.000 1.175 288 A CA 1.098 52.952 52.037 -0.304 0.000 0.627 288 A CB -0.487 18.197 19.000 -0.526 0.000 0.815 288 A HN 0.470 nan 8.150 nan 0.000 0.443 289 I N -0.934 119.529 120.570 -0.179 0.000 2.286 289 I HA -0.160 4.012 4.170 0.003 0.000 0.245 289 I C 2.382 178.503 176.117 0.008 0.000 1.104 289 I CA 0.887 62.155 61.300 -0.052 0.000 1.397 289 I CB -0.302 37.650 38.000 -0.080 0.000 1.072 289 I HN 0.383 nan 8.210 nan 0.000 0.417 290 L N 1.555 122.780 121.223 0.003 0.000 2.043 290 L HA -0.147 4.195 4.340 0.003 0.000 0.212 290 L C 2.304 179.193 176.870 0.032 0.000 1.075 290 L CA 2.320 57.179 54.840 0.033 0.000 0.752 290 L CB -1.232 40.842 42.059 0.025 0.000 0.891 290 L HN 0.205 nan 8.230 nan 0.000 0.432 291 G N -1.030 107.769 108.800 -0.003 0.000 2.545 291 G HA2 -0.326 3.636 3.960 0.003 0.000 0.217 291 G HA3 -0.326 3.636 3.960 0.003 0.000 0.217 291 G C 1.339 176.278 174.900 0.065 0.000 1.218 291 G CA 0.944 46.044 45.100 0.000 0.000 0.787 291 G HN 0.445 nan 8.290 nan 0.000 0.571 292 D N -0.190 120.264 120.400 0.091 0.000 2.144 292 D HA -0.053 4.588 4.640 0.003 0.000 0.200 292 D C 2.758 179.146 176.300 0.147 0.000 0.978 292 D CA 0.416 54.517 54.000 0.169 0.000 0.833 292 D CB -0.341 40.594 40.800 0.225 0.000 0.961 292 D HN 0.141 nan 8.370 nan 0.000 0.470 293 V N 0.462 120.445 119.914 0.115 0.000 2.252 293 V HA -0.322 3.800 4.120 0.003 0.000 0.249 293 V C 2.693 178.846 176.094 0.099 0.000 1.056 293 V CA 1.539 63.901 62.300 0.103 0.000 1.022 293 V CB -0.432 31.453 31.823 0.103 0.000 0.641 293 V HN 0.315 nan 8.190 nan 0.000 0.445 294 C N -0.985 118.379 119.300 0.105 0.000 2.413 294 C HA -0.203 4.259 4.460 0.003 0.000 0.277 294 C C 2.622 177.694 174.990 0.136 0.000 1.265 294 C CA 1.437 60.522 59.018 0.111 0.000 1.752 294 C CB -1.462 26.340 27.740 0.102 0.000 1.998 294 C HN 0.719 nan 8.230 nan 0.000 0.489 295 H N 0.070 119.163 119.070 0.039 0.000 2.333 295 H HA -0.047 4.510 4.556 0.003 0.000 0.302 295 H C 2.111 177.460 175.328 0.036 0.000 1.075 295 H CA 1.213 57.282 56.048 0.035 0.000 1.348 295 H CB -0.018 29.765 29.762 0.035 0.000 1.393 295 H HN 0.267 nan 8.280 nan 0.000 0.509 296 I N 1.302 121.825 120.570 -0.079 0.000 2.423 296 I HA -0.250 3.922 4.170 0.003 0.000 0.254 296 I C 2.701 178.769 176.117 -0.082 0.000 1.151 296 I CA 1.023 62.245 61.300 -0.130 0.000 1.421 296 I CB -0.877 37.109 38.000 -0.024 0.000 1.079 296 I HN 0.348 nan 8.210 nan 0.000 0.431 297 R N 1.032 121.520 120.500 -0.021 0.000 2.062 297 R HA -0.228 4.114 4.340 0.003 0.000 0.231 297 R C 2.244 178.531 176.300 -0.022 0.000 1.136 297 R CA 1.745 57.841 56.100 -0.007 0.000 0.948 297 R CB -0.132 30.186 30.300 0.031 0.000 0.845 297 R HN 0.131 nan 8.270 nan 0.000 0.430 298 E N 0.979 121.172 120.200 -0.012 0.000 2.068 298 E HA -0.276 4.076 4.350 0.003 0.000 0.207 298 E C 1.947 178.520 176.600 -0.044 0.000 1.032 298 E CA 2.341 58.736 56.400 -0.008 0.000 0.839 298 E CB -0.228 29.492 29.700 0.034 0.000 0.758 298 E HN 0.487 nan 8.360 nan 0.000 0.457 299 Q N -0.241 119.493 119.800 -0.109 0.000 2.084 299 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 299 Q C 2.545 178.507 176.000 -0.063 0.000 0.978 299 Q CA 1.435 57.177 55.803 -0.103 0.000 0.844 299 Q CB -0.287 28.347 28.738 -0.173 0.000 0.898 299 Q HN 0.341 nan 8.270 nan 0.000 0.426 300 L N -0.007 121.181 121.223 -0.059 0.000 2.189 300 L HA -0.205 4.136 4.340 0.003 0.000 0.214 300 L C 2.253 179.106 176.870 -0.029 0.000 1.097 300 L CA 1.135 55.952 54.840 -0.039 0.000 0.764 300 L CB -0.181 41.858 42.059 -0.034 0.000 0.900 300 L HN 0.395 nan 8.230 nan 0.000 0.436 301 M N -2.274 117.311 119.600 -0.025 0.000 2.516 301 M HA 0.001 4.482 4.480 0.003 0.000 0.259 301 M C 2.136 178.430 176.300 -0.011 0.000 1.146 301 M CA 0.913 56.204 55.300 -0.015 0.000 1.122 301 M CB 0.237 32.831 32.600 -0.010 0.000 1.341 301 M HN 0.239 nan 8.290 nan 0.000 0.478 302 S N -0.633 115.059 115.700 -0.013 0.000 2.497 302 S HA 0.169 4.641 4.470 0.003 0.000 0.218 302 S C 0.633 175.228 174.600 -0.007 0.000 1.023 302 S CA -0.397 57.800 58.200 -0.005 0.000 0.913 302 S CB -0.132 63.069 63.200 0.002 0.000 0.800 302 S HN 0.138 nan 8.310 nan 0.000 0.505 303 V N 4.353 124.258 119.914 -0.015 0.000 2.432 303 V HA 0.326 4.448 4.120 0.003 0.000 0.271 303 V C 0.283 176.369 176.094 -0.012 0.000 1.046 303 V CA -0.432 61.860 62.300 -0.013 0.000 0.945 303 V CB 0.650 32.462 31.823 -0.019 0.000 0.992 303 V HN 0.590 nan 8.190 nan 0.000 0.471 304 T N 1.961 116.510 114.554 -0.008 0.000 2.752 304 T HA 0.464 4.816 4.350 0.003 0.000 0.295 304 T C 1.273 175.967 174.700 -0.009 0.000 0.923 304 T CA 0.279 62.374 62.100 -0.008 0.000 1.112 304 T CB 0.782 69.647 68.868 -0.006 0.000 0.884 304 T HN 1.480 nan 8.240 nan 0.000 0.525 305 G N 2.935 111.728 108.800 -0.011 0.000 2.179 305 G HA2 -0.280 3.682 3.960 0.003 0.000 0.260 305 G HA3 -0.280 3.682 3.960 0.003 0.000 0.260 305 G C 0.161 175.053 174.900 -0.013 0.000 0.977 305 G CA -0.019 45.074 45.100 -0.012 0.000 0.641 305 G HN 0.988 nan 8.290 nan 0.000 0.533 306 I N 1.086 121.648 120.570 -0.014 0.000 2.880 306 I HA 0.118 4.290 4.170 0.003 0.000 0.296 306 I C 0.646 176.754 176.117 -0.015 0.000 1.220 306 I CA -0.239 61.051 61.300 -0.015 0.000 1.435 306 I CB 0.376 38.364 38.000 -0.020 0.000 1.339 306 I HN 0.232 nan 8.210 nan 0.000 0.583 307 N N 6.709 125.401 118.700 -0.013 0.000 2.420 307 N HA 0.071 4.813 4.740 0.003 0.000 0.262 307 N C 0.747 176.251 175.510 -0.010 0.000 1.144 307 N CA 0.248 53.291 53.050 -0.011 0.000 0.952 307 N CB 0.721 39.205 38.487 -0.006 0.000 1.081 307 N HN 0.646 nan 8.380 nan 0.000 0.480 308 R N 3.020 123.512 120.500 -0.012 0.000 2.070 308 R HA -0.137 4.205 4.340 0.003 0.000 0.232 308 R C 1.434 177.734 176.300 -0.000 0.000 1.138 308 R CA 1.575 57.669 56.100 -0.011 0.000 0.936 308 R CB -0.107 30.183 30.300 -0.016 0.000 0.839 308 R HN 0.754 nan 8.270 nan 0.000 0.429 309 E N 0.157 120.358 120.200 0.002 0.000 2.049 309 E HA -0.263 4.088 4.350 0.003 0.000 0.198 309 E C 2.002 178.618 176.600 0.026 0.000 1.007 309 E CA 1.667 58.076 56.400 0.015 0.000 0.809 309 E CB -0.139 29.570 29.700 0.014 0.000 0.749 309 E HN 0.191 nan 8.360 nan 0.000 0.450 310 L N 0.616 121.850 121.223 0.018 0.000 1.989 310 L HA -0.194 4.148 4.340 0.003 0.000 0.211 310 L C 2.268 179.149 176.870 0.018 0.000 1.071 310 L CA 1.539 56.391 54.840 0.019 0.000 0.749 310 L CB -0.699 41.365 42.059 0.009 0.000 0.890 310 L HN 0.197 nan 8.230 nan 0.000 0.431 311 L N -0.650 120.578 121.223 0.008 0.000 1.994 311 L HA -0.211 4.131 4.340 0.003 0.000 0.208 311 L C 2.435 179.316 176.870 0.018 0.000 1.071 311 L CA 1.926 56.768 54.840 0.003 0.000 0.745 311 L CB -0.575 41.476 42.059 -0.014 0.000 0.892 311 L HN 0.256 nan 8.230 nan 0.000 0.431 312 I N -1.556 119.029 120.570 0.024 0.000 2.226 312 I HA -0.326 3.846 4.170 0.003 0.000 0.245 312 I C 2.282 178.442 176.117 0.072 0.000 1.100 312 I CA 1.483 62.807 61.300 0.041 0.000 1.374 312 I CB -0.486 37.533 38.000 0.033 0.000 1.057 312 I HN 0.282 nan 8.210 nan 0.000 0.413 313 T N -0.025 114.580 114.554 0.085 0.000 2.684 313 T HA -0.255 4.097 4.350 0.003 0.000 0.267 313 T C 1.620 176.386 174.700 0.110 0.000 1.036 313 T CA 1.932 64.122 62.100 0.150 0.000 1.148 313 T CB -0.353 68.616 68.868 0.169 0.000 0.863 313 T HN 0.380 nan 8.240 nan 0.000 0.436 314 D N 0.919 121.351 120.400 0.052 0.000 2.103 314 D HA -0.119 4.523 4.640 0.003 0.000 0.190 314 D C 2.134 178.440 176.300 0.010 0.000 0.997 314 D CA 1.046 55.054 54.000 0.013 0.000 0.833 314 D CB -0.594 40.206 40.800 -0.000 0.000 0.961 314 D HN 0.230 nan 8.370 nan 0.000 0.447 315 L N 0.245 121.485 121.223 0.028 0.000 2.089 315 L HA -0.180 4.162 4.340 0.003 0.000 0.213 315 L C 2.355 179.249 176.870 0.040 0.000 1.079 315 L CA 1.511 56.371 54.840 0.034 0.000 0.758 315 L CB -0.354 41.740 42.059 0.058 0.000 0.891 315 L HN 0.188 nan 8.230 nan 0.000 0.433 316 L N -1.869 119.412 121.223 0.096 0.000 2.127 316 L HA -0.137 4.205 4.340 0.003 0.000 0.203 316 L C 2.409 179.341 176.870 0.103 0.000 1.080 316 L CA 0.743 55.678 54.840 0.158 0.000 0.768 316 L CB -0.456 41.760 42.059 0.262 0.000 0.924 316 L HN 0.280 nan 8.230 nan 0.000 0.444 317 L N -0.326 120.935 121.223 0.063 0.000 2.093 317 L HA -0.193 4.148 4.340 0.003 0.000 0.208 317 L C 2.735 179.549 176.870 -0.094 0.000 1.085 317 L CA 1.202 56.035 54.840 -0.011 0.000 0.755 317 L CB -0.546 41.477 42.059 -0.059 0.000 0.904 317 L HN 0.282 nan 8.230 nan 0.000 0.435 318 R N 0.474 120.881 120.500 -0.156 0.000 2.148 318 R HA -0.099 4.243 4.340 0.003 0.000 0.227 318 R C 2.229 178.184 176.300 -0.575 0.000 1.103 318 R CA 0.988 56.886 56.100 -0.336 0.000 0.983 318 R CB -0.035 30.084 30.300 -0.302 0.000 0.874 318 R HN 0.293 nan 8.270 nan 0.000 0.451 319 I N 0.404 120.768 120.570 -0.345 0.000 2.233 319 I HA -0.199 3.972 4.170 0.003 0.000 0.243 319 I C 1.941 177.871 176.117 -0.311 0.000 1.093 319 I CA 1.260 62.369 61.300 -0.319 0.000 1.380 319 I CB -0.110 37.681 38.000 -0.348 0.000 1.067 319 I HN 0.208 nan 8.210 nan 0.000 0.413 320 E N -0.206 119.861 120.200 -0.221 0.000 2.130 320 E HA -0.315 4.037 4.350 0.003 0.000 0.196 320 E C 2.098 178.659 176.600 -0.064 0.000 0.998 320 E CA 1.319 57.652 56.400 -0.111 0.000 0.806 320 E CB -0.208 29.506 29.700 0.024 0.000 0.738 320 E HN 0.525 nan 8.360 nan 0.000 0.459 321 H N -0.760 118.189 119.070 -0.202 0.000 2.353 321 H HA -0.146 4.411 4.556 0.002 0.000 0.300 321 H C 1.632 176.915 175.328 -0.075 0.000 1.090 321 H CA 1.329 57.281 56.048 -0.159 0.000 1.327 321 H CB 0.107 29.738 29.762 -0.219 0.000 1.383 321 H HN 0.230 nan 8.280 nan 0.000 0.508 322 Y N 0.887 121.144 120.300 -0.072 0.000 2.298 322 Y HA -0.197 4.355 4.550 0.003 0.000 0.287 322 Y C 2.781 178.584 175.900 -0.161 0.000 1.164 322 Y CA 0.616 58.638 58.100 -0.129 0.000 1.229 322 Y CB -0.569 37.810 38.460 -0.135 0.000 0.977 322 Y HN 0.233 nan 8.280 nan 0.000 0.538 323 L N -0.627 120.593 121.223 -0.004 0.000 2.217 323 L HA -0.126 4.216 4.340 0.003 0.000 0.211 323 L C 1.003 177.848 176.870 -0.042 0.000 1.107 323 L CA 0.499 55.320 54.840 -0.032 0.000 0.783 323 L CB -0.536 41.501 42.059 -0.038 0.000 0.919 323 L HN 0.145 nan 8.230 nan 0.000 0.442 324 Q N 0.964 120.707 119.800 -0.096 0.000 2.369 324 Q HA 0.067 4.409 4.340 0.003 0.000 0.295 324 Q C -2.054 173.888 176.000 -0.097 0.000 1.075 324 Q CA -1.040 54.690 55.803 -0.120 0.000 0.941 324 Q CB -0.083 28.508 28.738 -0.245 0.000 1.260 324 Q HN 0.067 nan 8.270 nan 0.000 0.417 325 P HA 0.223 nan 4.420 nan 0.000 0.284 325 P C 0.479 177.746 177.300 -0.055 0.000 1.253 325 P CA 0.234 63.304 63.100 -0.050 0.000 0.800 325 P CB 1.012 32.693 31.700 -0.032 0.000 0.961 326 G N 1.161 109.934 108.800 -0.046 0.000 2.267 326 G HA2 -0.259 3.703 3.960 0.003 0.000 0.257 326 G HA3 -0.259 3.703 3.960 0.003 0.000 0.257 326 G C 0.271 175.150 174.900 -0.035 0.000 0.998 326 G CA 0.040 45.118 45.100 -0.036 0.000 0.620 326 G HN 0.552 nan 8.290 nan 0.000 0.529 327 V N 1.103 120.980 119.914 -0.061 0.000 2.953 327 V HA 0.202 4.323 4.120 0.003 0.000 0.304 327 V C 1.492 177.594 176.094 0.014 0.000 1.138 327 V CA 0.392 62.666 62.300 -0.043 0.000 1.266 327 V CB 1.464 33.205 31.823 -0.137 0.000 0.923 327 V HN 0.368 nan 8.190 nan 0.000 0.505 328 V N 6.434 126.382 119.914 0.057 0.000 2.555 328 V HA 0.220 4.341 4.120 0.003 0.000 0.286 328 V C 0.280 176.413 176.094 0.065 0.000 1.044 328 V CA -0.070 62.259 62.300 0.049 0.000 1.026 328 V CB 0.953 32.810 31.823 0.057 0.000 0.981 328 V HN 0.532 nan 8.190 nan 0.000 0.480 329 L N 6.337 127.544 121.223 -0.026 0.000 2.360 329 L HA 0.509 4.851 4.340 0.003 0.000 0.271 329 L C -2.041 174.763 176.870 -0.110 0.000 1.057 329 L CA -1.854 52.902 54.840 -0.140 0.000 0.803 329 L CB 1.013 42.925 42.059 -0.246 0.000 1.207 329 L HN 0.444 nan 8.230 nan 0.000 0.445 330 P HA 0.171 nan 4.420 nan 0.000 0.269 330 P C -1.162 176.038 177.300 -0.165 0.000 1.209 330 P CA -0.166 62.862 63.100 -0.121 0.000 0.776 330 P CB 0.777 32.403 31.700 -0.124 0.000 0.876 331 V N 3.973 123.763 119.914 -0.207 0.000 2.532 331 V HA 0.242 4.363 4.120 0.003 0.000 0.294 331 V C -2.143 173.716 176.094 -0.391 0.000 1.036 331 V CA -1.508 60.661 62.300 -0.218 0.000 0.876 331 V CB 1.320 33.069 31.823 -0.123 0.000 1.012 331 V HN 0.557 nan 8.190 nan 0.000 0.432 332 P HA 0.104 nan 4.420 nan 0.000 0.269 332 P C -0.663 176.445 177.300 -0.320 0.000 1.200 332 P CA 0.287 63.163 63.100 -0.374 0.000 0.779 332 P CB 0.264 31.851 31.700 -0.188 0.000 0.841 333 H N 1.250 120.286 119.070 -0.057 0.000 2.569 333 H HA 0.572 5.130 4.556 0.003 0.000 0.357 333 H C 0.525 175.835 175.328 -0.031 0.000 1.153 333 H CA -0.403 55.620 56.048 -0.042 0.000 1.193 333 H CB 0.883 30.618 29.762 -0.045 0.000 1.602 333 H HN 0.337 nan 8.280 nan 0.000 0.523 334 L N 0.000 121.298 121.223 0.125 0.000 2.949 334 L HA 0.000 4.342 4.340 0.003 0.000 0.249 334 L CA 0.000 54.871 54.840 0.053 0.000 0.813 334 L CB 0.000 42.082 42.059 0.038 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502