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 1xxi_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 0.000 176.162 176.300 -0.230 0.000 1.140 1 M CA 0.000 55.203 55.300 -0.162 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.173 0.000 1.302 2 R N -0.042 120.241 120.500 -0.362 0.000 2.515 2 R HA 0.322 4.662 4.340 0.000 0.000 0.291 2 R C -1.297 174.539 176.300 -0.774 0.000 1.046 2 R CA -0.390 55.450 56.100 -0.435 0.000 0.914 2 R CB 1.703 31.820 30.300 -0.305 0.000 1.191 2 R HN 0.414 nan 8.270 nan 0.000 0.435 3 W N 5.147 126.077 121.300 -0.616 0.000 2.605 3 W HA 0.127 4.787 4.660 0.000 0.000 0.327 3 W C -0.518 175.630 176.519 -0.619 0.000 1.332 3 W CA 0.263 57.245 57.345 -0.605 0.000 1.403 3 W CB 0.053 29.268 29.460 -0.408 0.000 1.452 3 W HN 0.416 nan 8.180 nan 0.000 0.503 4 Y N 7.363 127.045 120.300 -1.030 0.000 2.316 4 Y HA 0.200 4.750 4.550 0.000 0.000 0.324 4 Y C -0.601 174.253 175.900 -1.744 0.000 1.267 4 Y CA -2.623 54.560 58.100 -1.528 0.000 1.311 4 Y CB -0.191 36.790 38.460 -2.466 0.000 1.267 4 Y HN 0.313 nan 8.280 nan 0.000 0.516 5 P HA -0.149 nan 4.420 nan 0.000 0.219 5 P C 0.845 177.809 177.300 -0.560 0.000 1.150 5 P CA 1.773 64.433 63.100 -0.732 0.000 0.814 5 P CB -0.101 31.409 31.700 -0.317 0.000 0.787 6 W N -0.010 121.039 121.300 -0.418 0.000 2.595 6 W HA 0.144 4.804 4.660 0.000 0.000 0.257 6 W C 1.609 177.953 176.519 -0.291 0.000 1.267 6 W CA 0.031 57.201 57.345 -0.291 0.000 1.300 6 W CB -1.827 27.471 29.460 -0.270 0.000 1.120 6 W HN -0.245 nan 8.180 nan 0.000 0.618 7 L N 1.885 122.721 121.223 -0.644 0.000 2.551 7 L HA -0.017 4.323 4.340 0.000 0.000 0.228 7 L C 2.842 179.575 176.870 -0.229 0.000 1.153 7 L CA 1.062 55.632 54.840 -0.450 0.000 0.851 7 L CB -0.626 40.926 42.059 -0.845 0.000 0.959 7 L HN 0.207 nan 8.230 nan 0.000 0.451 8 R N 0.288 120.616 120.500 -0.286 0.000 2.055 8 R HA -0.052 4.288 4.340 0.000 0.000 0.228 8 R C -0.601 175.794 176.300 0.158 0.000 1.143 8 R CA 0.637 56.762 56.100 0.043 0.000 0.945 8 R CB -2.233 28.086 30.300 0.033 0.000 0.841 8 R HN 0.119 nan 8.270 nan 0.000 0.429 9 P HA -0.154 nan 4.420 nan 0.000 0.217 9 P C 0.141 177.515 177.300 0.124 0.000 1.151 9 P CA 1.798 64.957 63.100 0.098 0.000 0.849 9 P CB -0.090 31.653 31.700 0.071 0.000 0.787 10 D N -1.792 118.698 120.400 0.150 0.000 2.123 10 D HA -0.111 4.530 4.640 0.000 0.000 0.200 10 D C 1.562 177.948 176.300 0.144 0.000 0.976 10 D CA 0.778 54.897 54.000 0.197 0.000 0.831 10 D CB -1.156 39.800 40.800 0.260 0.000 0.974 10 D HN 0.127 nan 8.370 nan 0.000 0.469 11 F N 1.610 121.576 119.950 0.026 0.000 2.269 11 F HA -0.105 4.422 4.527 0.000 0.000 0.301 11 F C 2.048 177.823 175.800 -0.042 0.000 1.082 11 F CA 1.150 59.148 58.000 -0.003 0.000 1.360 11 F CB 0.109 39.200 39.000 0.152 0.000 1.041 11 F HN -0.086 nan 8.300 nan 0.000 0.512 12 E N 0.877 121.194 120.200 0.194 0.000 2.015 12 E HA -0.302 4.048 4.350 0.000 0.000 0.191 12 E C 2.155 178.717 176.600 -0.065 0.000 0.991 12 E CA 1.713 58.176 56.400 0.106 0.000 0.802 12 E CB -0.184 29.596 29.700 0.132 0.000 0.759 12 E HN 0.519 nan 8.360 nan 0.000 0.447 13 K N 0.397 120.770 120.400 -0.045 0.000 2.283 13 K HA -0.075 4.245 4.320 0.000 0.000 0.202 13 K C 1.926 178.397 176.600 -0.214 0.000 1.048 13 K CA 1.097 57.336 56.287 -0.080 0.000 0.948 13 K CB -0.174 32.323 32.500 -0.006 0.000 0.742 13 K HN 0.192 nan 8.250 nan 0.000 0.458 14 L N 0.414 121.436 121.223 -0.334 0.000 2.395 14 L HA -0.015 4.325 4.340 0.000 0.000 0.218 14 L C 1.932 178.189 176.870 -1.022 0.000 1.130 14 L CA 0.231 54.705 54.840 -0.610 0.000 0.826 14 L CB 0.071 41.793 42.059 -0.561 0.000 0.941 14 L HN 0.096 nan 8.230 nan 0.000 0.451 15 V N -0.704 118.700 119.914 -0.851 0.000 2.949 15 V HA 0.058 4.178 4.120 0.000 0.000 0.245 15 V C 2.425 178.202 176.094 -0.528 0.000 1.086 15 V CA 1.114 62.861 62.300 -0.923 0.000 1.097 15 V CB 0.412 31.532 31.823 -1.172 0.000 0.762 15 V HN 0.368 nan 8.190 nan 0.000 0.470 16 A N 0.477 123.084 122.820 -0.355 0.000 2.178 16 A HA -0.152 4.168 4.320 0.000 0.000 0.218 16 A C 2.338 179.855 177.584 -0.111 0.000 1.157 16 A CA 2.006 53.941 52.037 -0.170 0.000 0.689 16 A CB -0.340 18.606 19.000 -0.090 0.000 0.787 16 A HN 0.686 nan 8.150 nan 0.000 0.465 17 S N -2.574 113.022 115.700 -0.173 0.000 2.497 17 S HA 0.078 4.548 4.470 0.000 0.000 0.221 17 S C 1.452 176.139 174.600 0.145 0.000 1.037 17 S CA 0.099 58.284 58.200 -0.025 0.000 0.920 17 S CB -0.475 62.705 63.200 -0.035 0.000 0.800 17 S HN 0.416 nan 8.310 nan 0.000 0.505 18 Y N 1.988 122.225 120.300 -0.106 0.000 2.546 18 Y HA 0.363 4.913 4.550 0.000 0.000 0.287 18 Y C 2.413 178.334 175.900 0.035 0.000 1.158 18 Y CA -0.198 57.837 58.100 -0.108 0.000 1.307 18 Y CB -0.583 37.716 38.460 -0.269 0.000 1.036 18 Y HN 0.496 nan 8.280 nan 0.000 0.532 19 Q N -0.726 119.173 119.800 0.165 0.000 2.390 19 Q HA 0.193 4.533 4.340 0.000 0.000 0.216 19 Q C 1.755 177.819 176.000 0.106 0.000 0.916 19 Q CA 0.637 56.524 55.803 0.140 0.000 0.911 19 Q CB 0.228 29.008 28.738 0.069 0.000 1.035 19 Q HN 0.236 nan 8.270 nan 0.000 0.541 20 A N -0.655 122.220 122.820 0.092 0.000 2.345 20 A HA 0.419 4.739 4.320 0.000 0.000 0.225 20 A C 1.304 178.955 177.584 0.112 0.000 1.243 20 A CA 0.751 52.839 52.037 0.085 0.000 0.875 20 A CB -0.086 18.949 19.000 0.060 0.000 0.929 20 A HN 0.570 nan 8.150 nan 0.000 0.502 21 G N 0.129 109.026 108.800 0.162 0.000 2.284 21 G HA2 -0.315 3.646 3.960 0.000 0.000 0.247 21 G HA3 -0.315 3.646 3.960 0.000 0.000 0.247 21 G C 1.072 176.105 174.900 0.222 0.000 1.012 21 G CA 0.338 45.552 45.100 0.190 0.000 0.618 21 G HN 0.448 nan 8.290 nan 0.000 0.521 22 R N 1.781 122.396 120.500 0.193 0.000 2.377 22 R HA 0.088 4.429 4.340 0.000 0.000 0.207 22 R C 1.584 178.062 176.300 0.296 0.000 1.075 22 R CA 0.503 56.720 56.100 0.195 0.000 1.035 22 R CB -1.173 29.210 30.300 0.138 0.000 0.857 22 R HN 0.768 nan 8.270 nan 0.000 0.475 23 G N 0.953 110.019 108.800 0.444 0.000 2.305 23 G HA2 -0.072 3.888 3.960 0.000 0.000 0.243 23 G HA3 -0.072 3.888 3.960 0.000 0.000 0.243 23 G C -0.937 174.408 174.900 0.742 0.000 1.288 23 G CA -0.092 45.440 45.100 0.720 0.000 0.901 23 G HN 0.341 nan 8.290 nan 0.000 0.516 24 H N 1.853 121.289 119.070 0.610 0.000 2.705 24 H HA 0.177 4.733 4.556 0.000 0.000 0.291 24 H C 1.862 177.417 175.328 0.379 0.000 1.085 24 H CA -0.769 55.507 56.048 0.379 0.000 1.357 24 H CB 0.518 30.387 29.762 0.178 0.000 1.419 24 H HN 0.741 nan 8.280 nan 0.000 0.462 25 H N 2.684 121.864 119.070 0.184 0.000 2.539 25 H HA -0.056 4.500 4.556 0.000 0.000 0.292 25 H C -0.226 175.208 175.328 0.176 0.000 1.069 25 H CA 0.785 56.840 56.048 0.012 0.000 1.244 25 H CB -0.207 29.360 29.762 -0.324 0.000 1.365 25 H HN 0.413 nan 8.280 nan 0.000 0.575 26 A N 1.015 123.909 122.820 0.123 0.000 2.414 26 A HA 0.525 4.845 4.320 0.000 0.000 0.286 26 A C -1.474 176.188 177.584 0.131 0.000 1.073 26 A CA -0.729 51.375 52.037 0.111 0.000 0.727 26 A CB 1.515 20.493 19.000 -0.037 0.000 1.215 26 A HN 0.186 nan 8.150 nan 0.000 0.430 27 L N 2.885 124.218 121.223 0.183 0.000 2.376 27 L HA 0.748 5.088 4.340 0.000 0.000 0.275 27 L C -1.372 175.664 176.870 0.277 0.000 0.987 27 L CA -0.661 54.328 54.840 0.247 0.000 0.828 27 L CB 1.728 44.063 42.059 0.460 0.000 1.249 27 L HN 0.679 nan 8.230 nan 0.000 0.409 28 L N 6.248 127.586 121.223 0.192 0.000 2.298 28 L HA 0.642 4.982 4.340 0.000 0.000 0.284 28 L C -1.164 175.828 176.870 0.203 0.000 1.013 28 L CA 0.031 54.986 54.840 0.192 0.000 0.824 28 L CB 1.060 43.196 42.059 0.128 0.000 1.221 28 L HN 0.520 nan 8.230 nan 0.000 0.418 29 I N 4.665 125.365 120.570 0.218 0.000 2.354 29 I HA 0.393 4.563 4.170 0.000 0.000 0.292 29 I C -0.179 176.063 176.117 0.207 0.000 0.989 29 I CA -0.052 61.371 61.300 0.205 0.000 1.188 29 I CB 1.780 39.868 38.000 0.146 0.000 1.342 29 I HN 0.703 nan 8.210 nan 0.000 0.457 30 Q N 6.444 126.384 119.800 0.233 0.000 2.293 30 Q HA 0.918 5.258 4.340 0.000 0.000 0.261 30 Q C -1.314 174.839 176.000 0.255 0.000 0.960 30 Q CA -0.760 55.178 55.803 0.226 0.000 0.882 30 Q CB 2.181 31.048 28.738 0.214 0.000 1.275 30 Q HN 0.733 nan 8.270 nan 0.000 0.445 31 A N 3.326 126.267 122.820 0.201 0.000 2.605 31 A HA 0.469 4.789 4.320 0.000 0.000 0.294 31 A C -1.083 176.585 177.584 0.139 0.000 1.062 31 A CA -0.942 51.197 52.037 0.171 0.000 0.682 31 A CB 1.028 20.107 19.000 0.131 0.000 1.278 31 A HN 0.791 nan 8.150 nan 0.000 0.410 32 L N 2.198 123.488 121.223 0.111 0.000 2.479 32 L HA 0.264 4.604 4.340 0.000 0.000 0.270 32 L C -1.561 175.359 176.870 0.084 0.000 1.236 32 L CA -1.313 53.577 54.840 0.083 0.000 0.823 32 L CB 0.196 42.284 42.059 0.048 0.000 1.098 32 L HN 0.546 nan 8.230 nan 0.000 0.500 33 P HA -0.013 nan 4.420 nan 0.000 0.270 33 P C 0.369 177.728 177.300 0.098 0.000 1.223 33 P CA 0.193 63.349 63.100 0.094 0.000 0.785 33 P CB 0.472 32.219 31.700 0.079 0.000 0.923 34 G N 2.054 110.937 108.800 0.139 0.000 2.390 34 G HA2 -0.246 3.714 3.960 0.000 0.000 0.299 34 G HA3 -0.246 3.714 3.960 0.000 0.000 0.299 34 G C 0.636 175.620 174.900 0.140 0.000 1.002 34 G CA 0.061 45.261 45.100 0.167 0.000 0.979 34 G HN 0.478 nan 8.290 nan 0.000 0.513 35 M N -0.301 119.407 119.600 0.179 0.000 2.356 35 M HA 0.284 4.764 4.480 0.000 0.000 0.262 35 M C 1.725 178.317 176.300 0.487 0.000 1.097 35 M CA 1.018 56.422 55.300 0.174 0.000 0.991 35 M CB -0.347 32.289 32.600 0.061 0.000 1.450 35 M HN 1.406 nan 8.290 nan 0.000 0.495 36 G N 1.293 110.395 108.800 0.502 0.000 2.132 36 G HA2 -0.266 3.694 3.960 0.000 0.000 0.228 36 G HA3 -0.266 3.694 3.960 0.000 0.000 0.228 36 G C 0.587 175.621 174.900 0.223 0.000 1.000 36 G CA 0.616 45.998 45.100 0.471 0.000 0.693 36 G HN 0.416 nan 8.290 nan 0.000 0.515 37 D N 0.318 120.848 120.400 0.217 0.000 2.149 37 D HA -0.093 4.547 4.640 0.000 0.000 0.198 37 D C 1.816 178.195 176.300 0.132 0.000 0.990 37 D CA 1.579 55.679 54.000 0.166 0.000 0.839 37 D CB -0.064 40.852 40.800 0.193 0.000 0.948 37 D HN 0.342 nan 8.370 nan 0.000 0.460 38 D N -0.235 120.264 120.400 0.165 0.000 2.120 38 D HA -0.159 4.481 4.640 0.000 0.000 0.191 38 D C 1.888 178.172 176.300 -0.027 0.000 0.994 38 D CA 2.185 56.271 54.000 0.142 0.000 0.838 38 D CB -0.623 40.266 40.800 0.147 0.000 0.976 38 D HN 0.215 nan 8.370 nan 0.000 0.447 39 A N -0.088 122.708 122.820 -0.041 0.000 2.019 39 A HA -0.129 4.191 4.320 0.000 0.000 0.219 39 A C 2.201 179.817 177.584 0.054 0.000 1.164 39 A CA 1.176 53.185 52.037 -0.046 0.000 0.644 39 A CB -0.636 18.304 19.000 -0.101 0.000 0.805 39 A HN 0.370 nan 8.150 nan 0.000 0.449 40 L N -0.163 121.072 121.223 0.021 0.000 2.072 40 L HA -0.078 4.263 4.340 0.000 0.000 0.205 40 L C 2.112 178.905 176.870 -0.129 0.000 1.079 40 L CA 1.439 56.308 54.840 0.048 0.000 0.752 40 L CB -0.367 41.701 42.059 0.014 0.000 0.906 40 L HN 0.328 nan 8.230 nan 0.000 0.436 41 I N -1.160 119.214 120.570 -0.328 0.000 2.142 41 I HA -0.337 3.833 4.170 0.000 0.000 0.240 41 I C 2.509 178.308 176.117 -0.529 0.000 1.078 41 I CA 1.719 62.615 61.300 -0.674 0.000 1.343 41 I CB -1.518 35.822 38.000 -1.099 0.000 1.046 41 I HN 0.326 nan 8.210 nan 0.000 0.405 42 Y N 2.003 121.984 120.300 -0.532 0.000 2.128 42 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 42 Y C 2.679 178.478 175.900 -0.167 0.000 1.154 42 Y CA 2.318 60.241 58.100 -0.294 0.000 1.149 42 Y CB -0.210 38.100 38.460 -0.250 0.000 0.976 42 Y HN 0.143 nan 8.280 nan 0.000 0.505 43 A N -0.063 122.827 122.820 0.118 0.000 1.972 43 A HA -0.165 4.155 4.320 0.000 0.000 0.219 43 A C 2.276 180.005 177.584 0.242 0.000 1.169 43 A CA 1.740 53.836 52.037 0.099 0.000 0.635 43 A CB -1.002 18.002 19.000 0.007 0.000 0.810 43 A HN 0.595 nan 8.150 nan 0.000 0.446 44 L N 0.098 121.370 121.223 0.081 0.000 2.072 44 L HA -0.138 4.202 4.340 0.000 0.000 0.205 44 L C 3.010 179.880 176.870 -0.001 0.000 1.079 44 L CA 1.475 56.273 54.840 -0.070 0.000 0.752 44 L CB -0.323 41.522 42.059 -0.357 0.000 0.906 44 L HN 0.600 nan 8.230 nan 0.000 0.436 45 S N -0.686 114.975 115.700 -0.065 0.000 2.402 45 S HA -0.131 4.339 4.470 0.000 0.000 0.229 45 S C 1.981 176.558 174.600 -0.037 0.000 1.021 45 S CA 0.446 58.671 58.200 0.042 0.000 0.974 45 S CB -0.339 62.943 63.200 0.136 0.000 0.800 45 S HN 0.327 nan 8.310 nan 0.000 0.484 46 R N 0.201 120.627 120.500 -0.125 0.000 2.189 46 R HA 0.033 4.373 4.340 0.000 0.000 0.223 46 R C 1.914 178.182 176.300 -0.052 0.000 1.092 46 R CA 1.165 57.164 56.100 -0.168 0.000 0.989 46 R CB -0.926 29.247 30.300 -0.212 0.000 0.876 46 R HN 0.707 nan 8.270 nan 0.000 0.457 47 Y N 0.896 121.152 120.300 -0.073 0.000 2.286 47 Y HA 0.003 4.554 4.550 0.000 0.000 0.293 47 Y C 1.927 177.784 175.900 -0.071 0.000 1.124 47 Y CA 1.146 59.218 58.100 -0.047 0.000 1.178 47 Y CB -0.031 38.414 38.460 -0.025 0.000 1.010 47 Y HN -0.122 nan 8.280 nan 0.000 0.536 48 L N -0.579 120.651 121.223 0.011 0.000 2.341 48 L HA -0.033 4.307 4.340 0.000 0.000 0.214 48 L C 0.861 177.677 176.870 -0.090 0.000 1.115 48 L CA 0.163 54.947 54.840 -0.094 0.000 0.820 48 L CB -0.088 41.874 42.059 -0.162 0.000 0.944 48 L HN 0.161 nan 8.230 nan 0.000 0.452 49 L N -0.394 120.766 121.223 -0.105 0.000 2.783 49 L HA 0.129 4.469 4.340 0.000 0.000 0.236 49 L C 0.270 177.050 176.870 -0.151 0.000 1.225 49 L CA 0.171 54.929 54.840 -0.136 0.000 1.026 49 L CB -0.075 41.832 42.059 -0.254 0.000 1.314 49 L HN 0.168 nan 8.230 nan 0.000 0.489 50 C N -0.488 118.721 119.300 -0.152 0.000 2.319 50 C HA 0.297 4.757 4.460 0.000 0.000 0.335 50 C C 1.767 176.699 174.990 -0.096 0.000 1.274 50 C CA -0.608 58.328 59.018 -0.137 0.000 1.806 50 C CB 0.852 28.482 27.740 -0.185 0.000 2.329 50 C HN 0.542 nan 8.230 nan 0.000 0.524 51 Q N 2.114 121.883 119.800 -0.052 0.000 2.137 51 Q HA 0.013 4.354 4.340 0.000 0.000 0.198 51 Q C 0.262 176.239 176.000 -0.038 0.000 0.960 51 Q CA 1.364 57.151 55.803 -0.027 0.000 0.847 51 Q CB 0.003 28.741 28.738 -0.000 0.000 0.915 51 Q HN 0.813 nan 8.270 nan 0.000 0.448 52 Q N 1.329 121.103 119.800 -0.042 0.000 3.075 52 Q HA 0.287 4.627 4.340 0.000 0.000 0.318 52 Q C -2.382 173.585 176.000 -0.055 0.000 0.907 52 Q CA -1.499 54.281 55.803 -0.038 0.000 0.882 52 Q CB 1.531 30.263 28.738 -0.010 0.000 1.386 52 Q HN 0.109 nan 8.270 nan 0.000 0.408 53 P HA -0.073 nan 4.420 nan 0.000 0.269 53 P C -0.262 177.002 177.300 -0.060 0.000 1.209 53 P CA 0.227 63.250 63.100 -0.129 0.000 0.776 53 P CB 0.996 32.532 31.700 -0.274 0.000 0.876 54 Q N 0.865 120.651 119.800 -0.023 0.000 2.246 54 Q HA 0.266 4.606 4.340 0.000 0.000 0.202 54 Q C 1.134 177.164 176.000 0.050 0.000 0.883 54 Q CA 0.399 56.211 55.803 0.016 0.000 0.952 54 Q CB 0.434 29.186 28.738 0.023 0.000 1.078 54 Q HN 0.871 nan 8.270 nan 0.000 0.493 55 G N 0.122 108.953 108.800 0.053 0.000 2.906 55 G HA2 -0.205 3.756 3.960 0.000 0.000 0.196 55 G HA3 -0.205 3.756 3.960 0.000 0.000 0.196 55 G C 0.613 175.571 174.900 0.096 0.000 2.215 55 G CA -0.294 44.855 45.100 0.081 0.000 1.518 55 G HN 0.363 nan 8.290 nan 0.000 0.495 56 H N 0.611 119.792 119.070 0.185 0.000 2.885 56 H HA 0.362 4.918 4.556 0.000 0.000 0.260 56 H C 0.884 176.403 175.328 0.319 0.000 0.985 56 H CA 1.245 57.437 56.048 0.241 0.000 1.210 56 H CB 1.448 31.289 29.762 0.131 0.000 1.466 56 H HN 0.295 nan 8.280 nan 0.000 0.493 57 K N -0.021 120.554 120.400 0.293 0.000 2.283 57 K HA 0.377 4.697 4.320 0.000 0.000 0.257 57 K C -0.364 176.269 176.600 0.055 0.000 1.066 57 K CA -0.600 55.796 56.287 0.181 0.000 0.891 57 K CB 1.827 34.349 32.500 0.038 0.000 1.438 57 K HN -0.152 nan 8.250 nan 0.000 0.464 58 S N -0.736 114.955 115.700 -0.014 0.000 2.661 58 S HA 0.118 4.588 4.470 0.000 0.000 0.265 58 S C 1.122 175.687 174.600 -0.059 0.000 1.225 58 S CA -0.222 57.938 58.200 -0.067 0.000 0.986 58 S CB 0.417 63.559 63.200 -0.096 0.000 1.008 58 S HN 0.779 nan 8.310 nan 0.000 0.565 59 C N -1.469 117.795 119.300 -0.059 0.000 2.518 59 C HA 0.589 5.049 4.460 0.000 0.000 0.283 59 C C 1.954 176.860 174.990 -0.140 0.000 1.351 59 C CA 0.171 59.166 59.018 -0.039 0.000 1.745 59 C CB -1.365 26.397 27.740 0.037 0.000 2.107 59 C HN 1.156 nan 8.230 nan 0.000 0.502 60 G N 0.240 108.942 108.800 -0.162 0.000 2.232 60 G HA2 -0.243 3.718 3.960 0.000 0.000 0.226 60 G HA3 -0.243 3.718 3.960 0.000 0.000 0.226 60 G C 0.465 175.194 174.900 -0.285 0.000 0.996 60 G CA 0.780 45.727 45.100 -0.254 0.000 0.626 60 G HN 0.666 nan 8.290 nan 0.000 0.509 61 H N 0.177 119.227 119.070 -0.034 0.000 2.337 61 H HA 0.269 4.825 4.556 0.000 0.000 0.311 61 H C 2.409 177.724 175.328 -0.023 0.000 1.054 61 H CA 0.672 56.704 56.048 -0.026 0.000 1.385 61 H CB -0.537 29.212 29.762 -0.022 0.000 1.437 61 H HN 0.933 nan 8.280 nan 0.000 0.553 62 C N 2.443 121.809 119.300 0.109 0.000 2.624 62 C HA -0.118 4.342 4.460 0.000 0.000 0.396 62 C C 2.028 177.039 174.990 0.036 0.000 1.305 62 C CA -0.411 58.638 59.018 0.051 0.000 1.728 62 C CB 0.436 28.189 27.740 0.022 0.000 2.628 62 C HN 0.612 nan 8.230 nan 0.000 0.622 63 R N 2.663 123.187 120.500 0.039 0.000 2.140 63 R HA -0.123 4.217 4.340 0.000 0.000 0.250 63 R C 2.387 178.738 176.300 0.085 0.000 1.150 63 R CA 2.239 58.368 56.100 0.049 0.000 0.966 63 R CB -0.928 29.398 30.300 0.042 0.000 0.869 63 R HN 1.003 nan 8.270 nan 0.000 0.445 64 G N 0.534 109.385 108.800 0.086 0.000 2.484 64 G HA2 -0.288 3.672 3.960 0.000 0.000 0.215 64 G HA3 -0.288 3.672 3.960 0.000 0.000 0.215 64 G C 1.545 176.416 174.900 -0.049 0.000 1.219 64 G CA 1.013 46.153 45.100 0.067 0.000 0.791 64 G HN 0.376 nan 8.290 nan 0.000 0.550 65 C N -0.036 119.224 119.300 -0.067 0.000 2.401 65 C HA -0.106 4.354 4.460 0.000 0.000 0.276 65 C C 2.818 177.764 174.990 -0.074 0.000 1.233 65 C CA 1.342 60.302 59.018 -0.096 0.000 1.753 65 C CB -0.919 26.768 27.740 -0.088 0.000 2.029 65 C HN 0.620 nan 8.230 nan 0.000 0.478 66 Q N -0.048 119.735 119.800 -0.028 0.000 2.020 66 Q HA -0.082 4.259 4.340 0.000 0.000 0.198 66 Q C 2.152 178.150 176.000 -0.002 0.000 0.974 66 Q CA 1.270 57.064 55.803 -0.014 0.000 0.829 66 Q CB -0.187 28.557 28.738 0.011 0.000 0.894 66 Q HN 0.653 nan 8.270 nan 0.000 0.433 67 L N 0.302 121.550 121.223 0.042 0.000 2.353 67 L HA -0.171 4.169 4.340 0.000 0.000 0.220 67 L C 2.315 179.208 176.870 0.038 0.000 1.133 67 L CA 0.281 55.169 54.840 0.079 0.000 0.798 67 L CB -0.151 42.015 42.059 0.178 0.000 0.922 67 L HN 0.348 nan 8.230 nan 0.000 0.445 68 M N -1.012 118.557 119.600 -0.053 0.000 2.160 68 M HA -0.107 4.373 4.480 0.000 0.000 0.264 68 M C 2.225 178.438 176.300 -0.145 0.000 1.073 68 M CA 1.580 56.762 55.300 -0.197 0.000 1.142 68 M CB -0.266 32.168 32.600 -0.278 0.000 1.358 68 M HN 0.044 nan 8.290 nan 0.000 0.422 69 Q N -0.679 119.066 119.800 -0.090 0.000 2.291 69 Q HA 0.062 4.402 4.340 0.000 0.000 0.205 69 Q C 1.623 177.607 176.000 -0.028 0.000 0.970 69 Q CA 1.417 57.188 55.803 -0.052 0.000 0.876 69 Q CB -0.346 28.361 28.738 -0.052 0.000 0.935 69 Q HN 0.556 nan 8.270 nan 0.000 0.455 70 A N -0.841 121.964 122.820 -0.025 0.000 2.275 70 A HA 0.382 4.702 4.320 0.000 0.000 0.212 70 A C 1.565 179.146 177.584 -0.004 0.000 1.201 70 A CA 1.062 53.096 52.037 -0.006 0.000 0.843 70 A CB -0.074 18.928 19.000 0.003 0.000 0.873 70 A HN 0.389 nan 8.150 nan 0.000 0.492 71 G N -0.411 108.369 108.800 -0.033 0.000 4.148 71 G HA2 -0.345 3.615 3.960 0.000 0.000 0.221 71 G HA3 -0.345 3.615 3.960 0.000 0.000 0.221 71 G C 0.688 175.571 174.900 -0.029 0.000 1.373 71 G CA 0.651 45.723 45.100 -0.047 0.000 0.940 71 G HN 0.918 nan 8.290 nan 0.000 0.610 72 T N 1.864 116.432 114.554 0.023 0.000 2.831 72 T HA 0.443 4.793 4.350 0.000 0.000 0.291 72 T C -0.073 174.675 174.700 0.080 0.000 0.981 72 T CA 1.348 63.478 62.100 0.051 0.000 1.174 72 T CB 0.754 69.644 68.868 0.036 0.000 0.929 72 T HN 0.841 nan 8.240 nan 0.000 0.532 73 H N 2.450 121.501 119.070 -0.032 0.000 2.996 73 H HA 0.385 4.941 4.556 0.000 0.000 0.368 73 H C -2.342 172.939 175.328 -0.078 0.000 1.185 73 H CA -1.749 54.269 56.048 -0.051 0.000 1.160 73 H CB 1.906 31.625 29.762 -0.071 0.000 1.820 73 H HN 0.228 nan 8.280 nan 0.000 0.547 74 P HA 0.098 nan 4.420 nan 0.000 0.245 74 P C -0.213 176.995 177.300 -0.155 0.000 1.212 74 P CA 0.682 63.648 63.100 -0.223 0.000 0.774 74 P CB 0.523 32.084 31.700 -0.232 0.000 0.999 75 D N -3.379 117.014 120.400 -0.011 0.000 2.498 75 D HA 0.052 4.692 4.640 0.000 0.000 0.223 75 D C -0.185 175.902 176.300 -0.356 0.000 1.125 75 D CA -0.088 53.889 54.000 -0.039 0.000 0.835 75 D CB 0.152 41.118 40.800 0.277 0.000 1.086 75 D HN 0.175 nan 8.370 nan 0.000 0.510 76 Y N 1.294 121.338 120.300 -0.426 0.000 2.326 76 Y HA 0.298 4.848 4.550 0.000 0.000 0.337 76 Y C -1.226 174.373 175.900 -0.501 0.000 1.023 76 Y CA -0.528 57.380 58.100 -0.320 0.000 1.143 76 Y CB 0.356 38.733 38.460 -0.139 0.000 1.183 76 Y HN -0.232 nan 8.280 nan 0.000 0.485 77 Y N 3.456 123.618 120.300 -0.230 0.000 2.332 77 Y HA 0.305 4.856 4.550 0.000 0.000 0.326 77 Y C -0.105 175.672 175.900 -0.205 0.000 0.978 77 Y CA -1.158 56.864 58.100 -0.129 0.000 1.205 77 Y CB 1.533 39.934 38.460 -0.097 0.000 1.131 77 Y HN 0.450 nan 8.280 nan 0.000 0.462 78 T N 5.224 119.803 114.554 0.042 0.000 2.723 78 T HA 0.249 4.599 4.350 0.000 0.000 0.297 78 T C -0.007 174.676 174.700 -0.027 0.000 0.925 78 T CA -0.328 61.782 62.100 0.017 0.000 1.030 78 T CB 0.125 69.079 68.868 0.144 0.000 0.905 78 T HN 0.316 nan 8.240 nan 0.000 0.502 79 L N 4.090 125.248 121.223 -0.109 0.000 2.598 79 L HA 0.430 4.770 4.340 0.000 0.000 0.241 79 L C 0.891 177.673 176.870 -0.147 0.000 1.244 79 L CA -0.134 54.649 54.840 -0.095 0.000 1.198 79 L CB -0.765 41.254 42.059 -0.068 0.000 1.448 79 L HN 0.709 nan 8.230 nan 0.000 0.406 80 A N 2.533 125.275 122.820 -0.130 0.000 2.371 80 A HA 0.641 4.961 4.320 0.000 0.000 0.257 80 A C -2.003 175.538 177.584 -0.072 0.000 1.089 80 A CA -0.937 51.022 52.037 -0.130 0.000 0.794 80 A CB -0.309 18.633 19.000 -0.096 0.000 1.029 80 A HN 0.343 nan 8.150 nan 0.000 0.488 81 P HA 0.079 nan 4.420 nan 0.000 0.270 81 P C -0.579 176.708 177.300 -0.022 0.000 1.223 81 P CA -0.173 62.906 63.100 -0.035 0.000 0.785 81 P CB 0.340 32.022 31.700 -0.031 0.000 0.923 82 E N 0.777 120.970 120.200 -0.012 0.000 2.585 82 E HA -0.079 4.271 4.350 0.000 0.000 0.252 82 E C 0.225 176.823 176.600 -0.004 0.000 0.981 82 E CA 0.208 56.605 56.400 -0.005 0.000 0.943 82 E CB 0.044 29.742 29.700 -0.002 0.000 0.923 82 E HN 0.185 nan 8.360 nan 0.000 0.486 83 K N 2.243 122.643 120.400 -0.000 0.000 2.405 83 K HA -0.017 4.304 4.320 0.000 0.000 0.276 83 K C 0.746 177.348 176.600 0.004 0.000 1.099 83 K CA 1.328 57.616 56.287 0.003 0.000 1.120 83 K CB -0.164 32.341 32.500 0.007 0.000 0.877 83 K HN 0.673 nan 8.250 nan 0.000 0.472 84 G N 3.823 112.625 108.800 0.003 0.000 2.799 84 G HA2 -0.206 3.754 3.960 0.000 0.000 0.200 84 G HA3 -0.206 3.754 3.960 0.000 0.000 0.200 84 G C -0.479 174.421 174.900 0.001 0.000 1.206 84 G CA -0.332 44.770 45.100 0.003 0.000 0.827 84 G HN 0.530 nan 8.290 nan 0.000 0.511 85 K N 0.962 121.362 120.400 -0.000 0.000 2.098 85 K HA 0.448 4.769 4.320 0.000 0.000 0.257 85 K C 0.068 176.666 176.600 -0.003 0.000 0.999 85 K CA -0.607 55.679 56.287 -0.002 0.000 0.924 85 K CB 0.617 33.116 32.500 -0.002 0.000 1.028 85 K HN 0.144 nan 8.250 nan 0.000 0.466 86 N N 1.198 119.896 118.700 -0.004 0.000 2.362 86 N HA -0.020 4.720 4.740 0.000 0.000 0.204 86 N C -0.127 175.380 175.510 -0.005 0.000 1.166 86 N CA 0.265 53.313 53.050 -0.005 0.000 0.831 86 N CB 0.268 38.752 38.487 -0.005 0.000 1.008 86 N HN 0.665 nan 8.380 nan 0.000 0.472 87 T N -3.093 111.458 114.554 -0.005 0.000 2.804 87 T HA 0.630 4.980 4.350 0.000 0.000 0.290 87 T C -0.473 174.223 174.700 -0.007 0.000 1.099 87 T CA -0.833 61.264 62.100 -0.005 0.000 1.011 87 T CB 1.864 70.730 68.868 -0.002 0.000 1.291 87 T HN -0.058 nan 8.240 nan 0.000 0.523 88 L N -0.103 121.117 121.223 -0.005 0.000 2.322 88 L HA 0.840 5.180 4.340 0.000 0.000 0.269 88 L C 0.357 177.226 176.870 -0.002 0.000 1.012 88 L CA -0.572 54.264 54.840 -0.007 0.000 0.815 88 L CB 1.626 43.680 42.059 -0.009 0.000 1.295 88 L HN 1.072 nan 8.230 nan 0.000 0.438 89 G N 0.872 109.671 108.800 -0.002 0.000 2.417 89 G HA2 0.442 4.402 3.960 0.000 0.000 0.334 89 G HA3 0.442 4.402 3.960 0.000 0.000 0.334 89 G C 0.556 175.458 174.900 0.003 0.000 1.150 89 G CA -0.493 44.608 45.100 0.001 0.000 0.923 89 G HN 0.531 nan 8.290 nan 0.000 0.485 90 V N 1.013 120.928 119.914 0.003 0.000 2.720 90 V HA -0.130 3.990 4.120 0.000 0.000 0.256 90 V C 2.080 178.175 176.094 0.002 0.000 1.082 90 V CA 1.963 64.265 62.300 0.003 0.000 1.101 90 V CB -0.581 31.243 31.823 0.002 0.000 0.693 90 V HN 0.709 nan 8.190 nan 0.000 0.479 91 D N 1.645 122.045 120.400 0.001 0.000 2.084 91 D HA -0.130 4.510 4.640 0.000 0.000 0.199 91 D C 2.342 178.641 176.300 -0.001 0.000 0.981 91 D CA 1.551 55.551 54.000 -0.000 0.000 0.841 91 D CB -0.325 40.475 40.800 0.001 0.000 0.997 91 D HN 0.450 nan 8.370 nan 0.000 0.454 92 A N 1.565 124.385 122.820 0.000 0.000 1.903 92 A HA -0.213 4.107 4.320 0.000 0.000 0.219 92 A C 2.677 180.259 177.584 -0.004 0.000 1.191 92 A CA 2.162 54.199 52.037 -0.001 0.000 0.638 92 A CB -1.094 17.905 19.000 -0.002 0.000 0.823 92 A HN 0.169 nan 8.150 nan 0.000 0.451 93 V N -0.046 119.869 119.914 0.003 0.000 2.233 93 V HA -0.281 3.839 4.120 0.000 0.000 0.247 93 V C 2.694 178.790 176.094 0.003 0.000 1.050 93 V CA 2.149 64.456 62.300 0.012 0.000 1.010 93 V CB -0.915 30.922 31.823 0.024 0.000 0.637 93 V HN 0.473 nan 8.190 nan 0.000 0.444 94 R N 0.281 120.781 120.500 -0.002 0.000 2.103 94 R HA -0.181 4.159 4.340 0.000 0.000 0.242 94 R C 2.142 178.430 176.300 -0.020 0.000 1.142 94 R CA 1.677 57.772 56.100 -0.009 0.000 0.960 94 R CB -0.634 29.662 30.300 -0.008 0.000 0.858 94 R HN 0.678 nan 8.270 nan 0.000 0.439 95 E N -0.052 120.135 120.200 -0.021 0.000 2.418 95 E HA -0.059 4.291 4.350 0.000 0.000 0.197 95 E C 1.582 178.146 176.600 -0.060 0.000 1.026 95 E CA 0.602 56.985 56.400 -0.029 0.000 0.862 95 E CB 0.275 29.966 29.700 -0.014 0.000 0.799 95 E HN 0.092 nan 8.360 nan 0.000 0.518 96 V N 0.182 120.049 119.914 -0.078 0.000 3.431 96 V HA -0.074 4.046 4.120 0.000 0.000 0.253 96 V C 2.016 178.017 176.094 -0.156 0.000 1.184 96 V CA 1.026 63.224 62.300 -0.170 0.000 1.104 96 V CB 0.318 32.041 31.823 -0.165 0.000 0.799 96 V HN 0.215 nan 8.190 nan 0.000 0.462 97 T N 1.429 115.947 114.554 -0.061 0.000 2.643 97 T HA -0.209 4.141 4.350 0.000 0.000 0.264 97 T C 1.763 176.429 174.700 -0.055 0.000 1.045 97 T CA 2.014 64.099 62.100 -0.024 0.000 1.155 97 T CB -0.260 68.603 68.868 -0.008 0.000 0.863 97 T HN 0.806 nan 8.240 nan 0.000 0.420 98 E N 1.234 121.400 120.200 -0.056 0.000 2.338 98 E HA -0.104 4.246 4.350 0.000 0.000 0.197 98 E C 2.053 178.611 176.600 -0.071 0.000 1.007 98 E CA 0.843 57.209 56.400 -0.056 0.000 0.849 98 E CB -0.171 29.505 29.700 -0.040 0.000 0.774 98 E HN 0.375 nan 8.360 nan 0.000 0.506 99 K N 0.887 121.223 120.400 -0.107 0.000 2.155 99 K HA -0.005 4.316 4.320 0.000 0.000 0.203 99 K C 1.952 178.467 176.600 -0.142 0.000 1.052 99 K CA 0.645 56.853 56.287 -0.130 0.000 0.948 99 K CB 0.105 32.469 32.500 -0.225 0.000 0.728 99 K HN 0.191 nan 8.250 nan 0.000 0.448 100 L N 0.143 121.267 121.223 -0.166 0.000 2.446 100 L HA 0.017 4.357 4.340 0.000 0.000 0.219 100 L C 1.170 177.999 176.870 -0.068 0.000 1.116 100 L CA 0.397 55.174 54.840 -0.105 0.000 0.844 100 L CB -0.133 41.875 42.059 -0.084 0.000 0.970 100 L HN 0.199 nan 8.230 nan 0.000 0.457 101 N N 0.237 118.891 118.700 -0.077 0.000 2.573 101 N HA -0.108 4.632 4.740 0.000 0.000 0.187 101 N C 0.149 175.585 175.510 -0.125 0.000 1.107 101 N CA 0.353 53.349 53.050 -0.089 0.000 0.918 101 N CB 0.221 38.664 38.487 -0.074 0.000 0.966 101 N HN 0.509 nan 8.380 nan 0.000 0.448 102 E N 0.051 120.188 120.200 -0.105 0.000 2.227 102 E HA 0.196 4.547 4.350 0.000 0.000 0.268 102 E C -0.777 175.769 176.600 -0.089 0.000 0.907 102 E CA -0.841 55.481 56.400 -0.131 0.000 0.786 102 E CB 0.887 30.562 29.700 -0.043 0.000 1.191 102 E HN 0.138 nan 8.360 nan 0.000 0.411 103 H N 0.769 119.849 119.070 0.016 0.000 3.134 103 H HA -0.056 4.500 4.556 0.000 0.000 0.326 103 H C 0.120 175.474 175.328 0.044 0.000 1.017 103 H CA 0.843 56.905 56.048 0.024 0.000 1.359 103 H CB 0.334 30.105 29.762 0.015 0.000 1.300 103 H HN 0.649 nan 8.280 nan 0.000 0.596 104 A N 4.455 127.386 122.820 0.186 0.000 2.492 104 A HA 0.012 4.332 4.320 0.000 0.000 0.254 104 A C 1.555 179.206 177.584 0.111 0.000 1.091 104 A CA -0.322 51.804 52.037 0.148 0.000 0.768 104 A CB 0.115 19.200 19.000 0.142 0.000 1.028 104 A HN 0.806 nan 8.150 nan 0.000 0.498 105 R N 1.525 122.074 120.500 0.082 0.000 2.127 105 R HA -0.155 4.186 4.340 0.000 0.000 0.238 105 R C 0.486 176.791 176.300 0.008 0.000 1.134 105 R CA 1.341 57.460 56.100 0.032 0.000 0.975 105 R CB -0.246 30.050 30.300 -0.007 0.000 0.865 105 R HN 0.653 nan 8.270 nan 0.000 0.447 106 L N -0.627 120.607 121.223 0.019 0.000 2.640 106 L HA 0.249 4.589 4.340 0.000 0.000 0.230 106 L C 0.466 177.364 176.870 0.046 0.000 1.123 106 L CA 0.344 55.199 54.840 0.026 0.000 0.900 106 L CB 0.659 42.747 42.059 0.049 0.000 1.146 106 L HN 0.279 nan 8.230 nan 0.000 0.484 107 G N -0.252 108.580 108.800 0.054 0.000 2.438 107 G HA2 0.095 4.055 3.960 0.000 0.000 0.272 107 G HA3 0.095 4.055 3.960 0.000 0.000 0.272 107 G C 0.357 175.294 174.900 0.061 0.000 0.991 107 G CA 0.214 45.344 45.100 0.049 0.000 1.348 107 G HN 0.716 nan 8.290 nan 0.000 0.483 108 G N -0.194 108.657 108.800 0.086 0.000 2.586 108 G HA2 0.844 4.804 3.960 0.000 0.000 0.105 108 G HA3 0.844 4.804 3.960 0.000 0.000 0.105 108 G C -0.063 174.913 174.900 0.127 0.000 1.129 108 G CA 0.860 46.016 45.100 0.094 0.000 1.127 108 G HN 2.012 nan 8.290 nan 0.000 0.532 109 A N -0.329 122.591 122.820 0.166 0.000 2.295 109 A HA 0.821 5.142 4.320 0.000 0.000 0.318 109 A C -0.636 177.094 177.584 0.243 0.000 1.134 109 A CA -0.199 51.985 52.037 0.244 0.000 0.827 109 A CB 1.095 20.338 19.000 0.406 0.000 1.136 109 A HN 0.529 nan 8.150 nan 0.000 0.493 110 K N 0.241 120.792 120.400 0.253 0.000 2.270 110 K HA 0.614 4.934 4.320 0.000 0.000 0.255 110 K C -0.693 176.077 176.600 0.283 0.000 0.936 110 K CA -0.547 55.904 56.287 0.274 0.000 0.809 110 K CB 1.989 34.654 32.500 0.275 0.000 1.131 110 K HN 0.732 nan 8.250 nan 0.000 0.427 111 V N -1.089 118.975 119.914 0.249 0.000 2.823 111 V HA 0.826 4.946 4.120 0.000 0.000 0.312 111 V C -0.754 175.370 176.094 0.049 0.000 1.072 111 V CA -0.864 61.534 62.300 0.164 0.000 0.937 111 V CB 1.911 33.870 31.823 0.227 0.000 1.013 111 V HN 0.409 nan 8.190 nan 0.000 0.430 112 V N 3.026 122.837 119.914 -0.172 0.000 2.823 112 V HA 0.701 4.821 4.120 0.000 0.000 0.312 112 V C -1.156 174.943 176.094 0.008 0.000 1.072 112 V CA -0.307 61.827 62.300 -0.276 0.000 0.937 112 V CB 2.069 33.316 31.823 -0.960 0.000 1.013 112 V HN 1.135 nan 8.190 nan 0.000 0.430 113 W N 3.710 124.931 121.300 -0.131 0.000 3.022 113 W HA 0.800 5.460 4.660 0.000 0.000 0.335 113 W C -1.815 174.728 176.519 0.039 0.000 1.133 113 W CA -1.003 56.362 57.345 0.033 0.000 1.219 113 W CB 1.684 31.164 29.460 0.034 0.000 1.409 113 W HN 0.399 nan 8.180 nan 0.000 0.507 114 V N 5.209 125.116 119.914 -0.010 0.000 2.628 114 V HA 0.317 4.437 4.120 0.000 0.000 0.306 114 V C 0.757 176.583 176.094 -0.447 0.000 1.045 114 V CA -0.254 61.923 62.300 -0.205 0.000 0.905 114 V CB 1.635 33.484 31.823 0.043 0.000 0.997 114 V HN 0.734 nan 8.190 nan 0.000 0.436 115 T N 1.299 115.583 114.554 -0.451 0.000 2.701 115 T HA -0.063 4.288 4.350 0.000 0.000 0.263 115 T C 0.418 175.087 174.700 -0.053 0.000 1.040 115 T CA 1.538 63.435 62.100 -0.337 0.000 1.147 115 T CB -0.057 68.659 68.868 -0.254 0.000 0.865 115 T HN 0.754 nan 8.240 nan 0.000 0.426 116 D N -0.928 119.456 120.400 -0.026 0.000 2.591 116 D HA 0.445 5.085 4.640 0.000 0.000 0.222 116 D C 0.222 176.541 176.300 0.033 0.000 1.360 116 D CA -0.238 53.785 54.000 0.037 0.000 0.967 116 D CB 1.445 42.266 40.800 0.035 0.000 1.456 116 D HN 0.106 nan 8.370 nan 0.000 0.588 117 A N 2.645 125.502 122.820 0.062 0.000 2.119 117 A HA 0.153 4.473 4.320 0.000 0.000 0.217 117 A C 1.781 179.391 177.584 0.043 0.000 1.153 117 A CA 1.463 53.534 52.037 0.058 0.000 0.692 117 A CB -0.011 19.039 19.000 0.083 0.000 0.799 117 A HN 0.537 nan 8.150 nan 0.000 0.458 118 A N -0.765 122.081 122.820 0.042 0.000 2.235 118 A HA 0.368 4.689 4.320 0.000 0.000 0.208 118 A C 1.483 179.079 177.584 0.020 0.000 1.172 118 A CA 0.467 52.523 52.037 0.031 0.000 0.786 118 A CB -0.402 18.618 19.000 0.034 0.000 0.804 118 A HN 0.457 nan 8.150 nan 0.000 0.479 119 L N 0.120 121.354 121.223 0.017 0.000 2.693 119 L HA 0.272 4.612 4.340 0.000 0.000 0.235 119 L C 0.701 177.574 176.870 0.005 0.000 1.127 119 L CA -0.284 54.560 54.840 0.008 0.000 0.914 119 L CB -0.196 41.865 42.059 0.003 0.000 1.193 119 L HN 0.479 nan 8.230 nan 0.000 0.502 120 L N -1.825 119.404 121.223 0.010 0.000 2.456 120 L HA 0.450 4.790 4.340 0.000 0.000 0.257 120 L C -0.002 176.873 176.870 0.008 0.000 1.162 120 L CA -0.344 54.502 54.840 0.009 0.000 0.808 120 L CB 0.388 42.456 42.059 0.015 0.000 1.136 120 L HN -0.132 nan 8.230 nan 0.000 0.466 121 T N 1.143 115.701 114.554 0.006 0.000 2.919 121 T HA 0.038 4.388 4.350 0.000 0.000 0.302 121 T C 0.821 175.524 174.700 0.006 0.000 1.031 121 T CA -0.251 61.852 62.100 0.005 0.000 1.127 121 T CB 0.734 69.604 68.868 0.003 0.000 0.952 121 T HN 0.622 nan 8.240 nan 0.000 0.540 122 D N 2.262 122.665 120.400 0.005 0.000 2.158 122 D HA -0.153 4.487 4.640 0.000 0.000 0.197 122 D C 2.161 178.464 176.300 0.005 0.000 0.995 122 D CA 1.446 55.449 54.000 0.005 0.000 0.846 122 D CB -0.372 40.430 40.800 0.003 0.000 0.941 122 D HN 0.658 nan 8.370 nan 0.000 0.456 123 A N 0.986 123.808 122.820 0.004 0.000 1.969 123 A HA 0.075 4.396 4.320 0.000 0.000 0.218 123 A C 2.329 179.916 177.584 0.005 0.000 1.169 123 A CA 1.734 53.772 52.037 0.003 0.000 0.635 123 A CB -0.520 18.480 19.000 0.001 0.000 0.810 123 A HN 0.238 nan 8.150 nan 0.000 0.445 124 A N -0.132 122.692 122.820 0.007 0.000 2.019 124 A HA 0.202 4.522 4.320 0.000 0.000 0.219 124 A C 2.389 179.983 177.584 0.015 0.000 1.164 124 A CA 1.825 53.869 52.037 0.011 0.000 0.644 124 A CB -0.753 18.254 19.000 0.011 0.000 0.805 124 A HN 0.898 nan 8.150 nan 0.000 0.449 125 A N 0.512 123.340 122.820 0.014 0.000 1.841 125 A HA -0.179 4.141 4.320 0.000 0.000 0.214 125 A C 2.004 179.593 177.584 0.009 0.000 1.195 125 A CA 1.491 53.538 52.037 0.016 0.000 0.611 125 A CB -0.707 18.301 19.000 0.014 0.000 0.835 125 A HN 0.608 nan 8.150 nan 0.000 0.443 126 N N 0.360 119.063 118.700 0.004 0.000 2.069 126 N HA -0.178 4.563 4.740 0.000 0.000 0.191 126 N C 1.963 177.471 175.510 -0.004 0.000 1.031 126 N CA 1.454 54.503 53.050 -0.001 0.000 0.852 126 N CB -0.350 38.135 38.487 -0.002 0.000 1.018 126 N HN 0.472 nan 8.380 nan 0.000 0.423 127 A N 1.114 123.934 122.820 -0.000 0.000 2.084 127 A HA -0.134 4.186 4.320 0.000 0.000 0.221 127 A C 2.130 179.714 177.584 0.001 0.000 1.161 127 A CA 1.019 53.055 52.037 -0.001 0.000 0.653 127 A CB -0.387 18.615 19.000 0.003 0.000 0.802 127 A HN 0.233 nan 8.150 nan 0.000 0.457 128 L N -1.328 119.899 121.223 0.007 0.000 2.202 128 L HA 0.107 4.447 4.340 0.000 0.000 0.205 128 L C 2.082 178.934 176.870 -0.030 0.000 1.083 128 L CA 1.398 56.246 54.840 0.013 0.000 0.790 128 L CB -0.555 41.530 42.059 0.043 0.000 0.942 128 L HN 0.312 nan 8.230 nan 0.000 0.452 129 L N 0.225 121.431 121.223 -0.028 0.000 1.990 129 L HA -0.241 4.099 4.340 0.000 0.000 0.213 129 L C 2.381 179.215 176.870 -0.060 0.000 1.072 129 L CA 1.942 56.755 54.840 -0.044 0.000 0.755 129 L CB -0.967 41.077 42.059 -0.024 0.000 0.889 129 L HN 0.208 nan 8.230 nan 0.000 0.432 130 K N -0.762 119.611 120.400 -0.046 0.000 2.173 130 K HA -0.171 4.149 4.320 0.000 0.000 0.207 130 K C 1.910 178.468 176.600 -0.070 0.000 1.046 130 K CA 1.974 58.231 56.287 -0.049 0.000 0.929 130 K CB -1.481 30.997 32.500 -0.037 0.000 0.720 130 K HN 0.506 nan 8.250 nan 0.000 0.453 131 T N 1.846 116.347 114.554 -0.089 0.000 2.896 131 T HA 0.037 4.387 4.350 0.000 0.000 0.263 131 T C 2.019 176.604 174.700 -0.191 0.000 1.050 131 T CA 0.575 62.601 62.100 -0.123 0.000 1.140 131 T CB -0.077 68.725 68.868 -0.109 0.000 0.877 131 T HN 0.095 nan 8.240 nan 0.000 0.457 132 L N 0.628 121.720 121.223 -0.218 0.000 2.376 132 L HA 0.030 4.370 4.340 0.000 0.000 0.219 132 L C 2.558 179.374 176.870 -0.090 0.000 1.133 132 L CA 1.034 55.750 54.840 -0.207 0.000 0.816 132 L CB -0.377 41.561 42.059 -0.201 0.000 0.933 132 L HN 0.325 nan 8.230 nan 0.000 0.449 133 E N -0.148 120.002 120.200 -0.084 0.000 2.170 133 E HA -0.046 4.304 4.350 0.000 0.000 0.191 133 E C 0.342 176.895 176.600 -0.078 0.000 0.981 133 E CA 0.517 56.882 56.400 -0.058 0.000 0.830 133 E CB 0.370 30.042 29.700 -0.047 0.000 0.775 133 E HN 0.353 nan 8.360 nan 0.000 0.470 134 E N 1.840 121.983 120.200 -0.095 0.000 3.170 134 E HA 0.156 4.506 4.350 0.000 0.000 0.212 134 E C -2.426 174.096 176.600 -0.130 0.000 1.143 134 E CA -1.637 54.702 56.400 -0.101 0.000 1.139 134 E CB 0.889 30.540 29.700 -0.081 0.000 1.346 134 E HN 0.173 nan 8.360 nan 0.000 0.432 135 P HA 0.149 nan 4.420 nan 0.000 0.264 135 P C -2.447 174.736 177.300 -0.196 0.000 1.236 135 P CA -1.204 61.766 63.100 -0.217 0.000 0.811 135 P CB -0.127 31.363 31.700 -0.348 0.000 0.840 136 P HA 0.086 nan 4.420 nan 0.000 0.264 136 P C 0.274 177.481 177.300 -0.154 0.000 1.229 136 P CA 0.149 63.175 63.100 -0.123 0.000 0.780 136 P CB 0.091 31.744 31.700 -0.079 0.000 0.808 137 A N 4.626 127.355 122.820 -0.152 0.000 2.610 137 A HA -0.164 4.157 4.320 0.000 0.000 0.250 137 A C 1.004 178.483 177.584 -0.174 0.000 0.978 137 A CA 0.643 52.582 52.037 -0.163 0.000 0.827 137 A CB -0.819 18.120 19.000 -0.101 0.000 0.867 137 A HN 0.765 nan 8.150 nan 0.000 0.495 138 E N 0.254 120.292 120.200 -0.270 0.000 2.791 138 E HA -0.183 4.167 4.350 0.000 0.000 0.271 138 E C 0.149 176.488 176.600 -0.435 0.000 1.044 138 E CA 1.053 57.265 56.400 -0.313 0.000 0.814 138 E CB -2.232 27.420 29.700 -0.079 0.000 1.400 138 E HN 0.820 nan 8.360 nan 0.000 0.423 139 T N -0.591 113.652 114.554 -0.518 0.000 2.912 139 T HA 0.561 4.912 4.350 0.000 0.000 0.280 139 T C -0.242 174.022 174.700 -0.727 0.000 0.989 139 T CA -0.164 61.727 62.100 -0.348 0.000 0.995 139 T CB 0.785 69.621 68.868 -0.054 0.000 1.077 139 T HN 0.213 nan 8.240 nan 0.000 0.531 140 W N 0.230 121.574 121.300 0.074 0.000 3.138 140 W HA 0.656 5.316 4.660 0.000 0.000 0.331 140 W C -1.459 175.009 176.519 -0.085 0.000 1.166 140 W CA -0.796 56.516 57.345 -0.055 0.000 1.212 140 W CB 1.232 30.537 29.460 -0.260 0.000 1.399 140 W HN 0.417 nan 8.180 nan 0.000 0.514 141 F N 1.915 121.747 119.950 -0.197 0.000 2.563 141 F HA 0.678 5.205 4.527 0.000 0.000 0.316 141 F C -0.850 174.654 175.800 -0.493 0.000 1.076 141 F CA -1.490 56.384 58.000 -0.211 0.000 0.921 141 F CB 1.445 40.418 39.000 -0.044 0.000 1.209 141 F HN -0.021 nan 8.300 nan 0.000 0.462 142 F N 4.082 124.231 119.950 0.332 0.000 2.828 142 F HA 0.390 4.917 4.527 0.000 0.000 0.355 142 F C -0.752 175.266 175.800 0.365 0.000 1.200 142 F CA -0.783 57.400 58.000 0.305 0.000 1.062 142 F CB 0.847 39.972 39.000 0.209 0.000 1.351 142 F HN 0.036 nan 8.300 nan 0.000 0.504 143 L N 2.334 123.834 121.223 0.461 0.000 2.454 143 L HA 0.874 5.214 4.340 0.000 0.000 0.256 143 L C 0.058 177.148 176.870 0.367 0.000 1.136 143 L CA -0.648 54.405 54.840 0.355 0.000 0.804 143 L CB 1.541 43.749 42.059 0.248 0.000 1.181 143 L HN 0.678 nan 8.230 nan 0.000 0.469 144 A N 0.551 123.548 122.820 0.295 0.000 2.532 144 A HA 0.690 5.010 4.320 0.000 0.000 0.296 144 A C -0.900 176.804 177.584 0.201 0.000 1.058 144 A CA -0.342 51.865 52.037 0.282 0.000 0.729 144 A CB 1.546 20.791 19.000 0.407 0.000 1.285 144 A HN 0.631 nan 8.150 nan 0.000 0.396 145 T N 1.449 116.107 114.554 0.172 0.000 3.012 145 T HA 0.341 4.691 4.350 0.000 0.000 0.330 145 T C 1.131 175.905 174.700 0.123 0.000 1.321 145 T CA -0.333 61.845 62.100 0.130 0.000 1.067 145 T CB 1.632 70.562 68.868 0.104 0.000 1.235 145 T HN 0.867 nan 8.240 nan 0.000 0.479 146 R N 1.849 122.411 120.500 0.103 0.000 2.066 146 R HA 0.039 4.379 4.340 0.000 0.000 0.232 146 R C 0.607 176.954 176.300 0.079 0.000 1.131 146 R CA 0.909 57.066 56.100 0.095 0.000 0.955 146 R CB -0.125 30.220 30.300 0.075 0.000 0.851 146 R HN 0.653 nan 8.270 nan 0.000 0.432 147 E N 2.299 122.535 120.200 0.060 0.000 2.101 147 E HA 0.199 4.549 4.350 0.000 0.000 0.260 147 E C -2.212 174.414 176.600 0.043 0.000 0.897 147 E CA -2.519 53.907 56.400 0.042 0.000 0.744 147 E CB 1.964 31.680 29.700 0.027 0.000 1.140 147 E HN 0.105 nan 8.360 nan 0.000 0.419 148 P HA -0.037 nan 4.420 nan 0.000 0.241 148 P C 0.268 177.584 177.300 0.025 0.000 1.191 148 P CA 0.530 63.655 63.100 0.042 0.000 0.771 148 P CB 0.552 32.282 31.700 0.050 0.000 0.929 149 E N 0.822 121.031 120.200 0.015 0.000 2.076 149 E HA -0.047 4.304 4.350 0.000 0.000 0.190 149 E C 1.605 178.211 176.600 0.010 0.000 0.979 149 E CA 0.700 57.104 56.400 0.007 0.000 0.807 149 E CB -0.948 28.752 29.700 -0.001 0.000 0.761 149 E HN 0.201 nan 8.360 nan 0.000 0.454 150 R N 0.572 121.080 120.500 0.013 0.000 2.526 150 R HA 0.133 4.474 4.340 0.000 0.000 0.223 150 R C -0.445 175.865 176.300 0.017 0.000 1.250 150 R CA -0.053 56.054 56.100 0.012 0.000 1.227 150 R CB -0.532 29.774 30.300 0.011 0.000 1.109 150 R HN 0.083 nan 8.270 nan 0.000 0.499 151 L N 0.237 121.472 121.223 0.019 0.000 2.354 151 L HA 0.321 4.661 4.340 0.000 0.000 0.269 151 L C -0.457 176.424 176.870 0.018 0.000 1.005 151 L CA -0.859 53.995 54.840 0.023 0.000 0.819 151 L CB 1.653 43.732 42.059 0.033 0.000 1.311 151 L HN -0.003 nan 8.230 nan 0.000 0.423 152 L N 4.914 126.147 121.223 0.017 0.000 2.615 152 L HA 0.027 4.367 4.340 0.000 0.000 0.271 152 L C 1.667 178.544 176.870 0.011 0.000 1.183 152 L CA 0.421 55.268 54.840 0.012 0.000 0.933 152 L CB 0.763 42.828 42.059 0.011 0.000 1.199 152 L HN 0.997 nan 8.230 nan 0.000 0.487 153 A N 2.952 125.777 122.820 0.008 0.000 1.971 153 A HA -0.277 4.043 4.320 0.000 0.000 0.222 153 A C 2.304 179.892 177.584 0.007 0.000 1.182 153 A CA 2.573 54.614 52.037 0.007 0.000 0.649 153 A CB -0.630 18.373 19.000 0.005 0.000 0.818 153 A HN 0.832 nan 8.150 nan 0.000 0.458 154 T N -1.708 112.850 114.554 0.006 0.000 2.951 154 T HA -0.020 4.330 4.350 0.000 0.000 0.268 154 T C 1.713 176.416 174.700 0.004 0.000 1.073 154 T CA 1.327 63.429 62.100 0.004 0.000 1.134 154 T CB -0.278 68.591 68.868 0.002 0.000 0.884 154 T HN 0.301 nan 8.240 nan 0.000 0.479 155 L N 1.805 123.033 121.223 0.007 0.000 2.102 155 L HA 0.229 4.569 4.340 0.000 0.000 0.202 155 L C 2.607 179.483 176.870 0.011 0.000 1.076 155 L CA 1.848 56.693 54.840 0.008 0.000 0.761 155 L CB -0.880 41.188 42.059 0.015 0.000 0.921 155 L HN 0.426 nan 8.230 nan 0.000 0.444 156 R N -0.012 120.496 120.500 0.014 0.000 2.357 156 R HA -0.059 4.281 4.340 0.000 0.000 0.202 156 R C 1.744 178.046 176.300 0.003 0.000 1.047 156 R CA 1.182 57.291 56.100 0.014 0.000 1.034 156 R CB -0.325 29.986 30.300 0.019 0.000 0.875 156 R HN 0.506 nan 8.270 nan 0.000 0.473 157 S N -0.297 115.405 115.700 0.004 0.000 2.470 157 S HA 0.127 4.597 4.470 0.000 0.000 0.222 157 S C 1.803 176.409 174.600 0.011 0.000 1.024 157 S CA -0.442 57.761 58.200 0.006 0.000 0.931 157 S CB 0.146 63.353 63.200 0.011 0.000 0.791 157 S HN 0.286 nan 8.310 nan 0.000 0.513 158 R N 0.595 121.100 120.500 0.008 0.000 2.161 158 R HA 0.211 4.551 4.340 0.000 0.000 0.213 158 R C 0.609 176.918 176.300 0.015 0.000 1.055 158 R CA 0.540 56.655 56.100 0.024 0.000 0.996 158 R CB -0.639 29.663 30.300 0.002 0.000 0.901 158 R HN 0.509 nan 8.270 nan 0.000 0.456 159 C N 0.328 119.596 119.300 -0.053 0.000 2.325 159 C HA 0.531 4.991 4.460 0.000 0.000 0.370 159 C C 0.630 175.439 174.990 -0.301 0.000 1.217 159 C CA -1.219 57.705 59.018 -0.155 0.000 2.254 159 C CB 1.299 29.017 27.740 -0.035 0.000 2.282 159 C HN 0.246 nan 8.230 nan 0.000 0.564 160 R N 0.711 120.942 120.500 -0.448 0.000 2.215 160 R HA 0.543 4.884 4.340 0.000 0.000 0.336 160 R C -1.344 174.926 176.300 -0.049 0.000 0.996 160 R CA -0.456 55.450 56.100 -0.324 0.000 0.847 160 R CB 0.177 30.230 30.300 -0.411 0.000 1.127 160 R HN 0.665 nan 8.270 nan 0.000 0.465 161 L N 4.178 125.403 121.223 0.003 0.000 2.416 161 L HA 0.251 4.592 4.340 0.000 0.000 0.272 161 L C 0.104 177.064 176.870 0.148 0.000 1.161 161 L CA 0.180 55.071 54.840 0.084 0.000 0.845 161 L CB 0.628 42.721 42.059 0.056 0.000 1.119 161 L HN 0.580 nan 8.230 nan 0.000 0.464 162 H N 2.158 121.285 119.070 0.095 0.000 2.823 162 H HA 0.311 4.867 4.556 0.000 0.000 0.332 162 H C -1.475 173.953 175.328 0.168 0.000 0.980 162 H CA -0.809 55.304 56.048 0.108 0.000 1.286 162 H CB 0.862 30.675 29.762 0.085 0.000 1.541 162 H HN 0.554 nan 8.280 nan 0.000 0.521 163 Y N 6.008 126.295 120.300 -0.022 0.000 2.404 163 Y HA 0.223 4.774 4.550 0.000 0.000 0.344 163 Y C -1.039 174.919 175.900 0.097 0.000 0.995 163 Y CA -1.216 56.911 58.100 0.044 0.000 1.201 163 Y CB 0.453 38.902 38.460 -0.019 0.000 1.151 163 Y HN 0.648 nan 8.280 nan 0.000 0.517 164 L N 7.473 128.620 121.223 -0.126 0.000 2.387 164 L HA 0.477 4.817 4.340 0.000 0.000 0.267 164 L C 0.063 176.525 176.870 -0.680 0.000 1.197 164 L CA -0.359 54.359 54.840 -0.203 0.000 1.070 164 L CB -0.971 41.105 42.059 0.027 0.000 1.349 164 L HN 0.752 nan 8.230 nan 0.000 0.422 165 A N 6.631 128.887 122.820 -0.939 0.000 2.491 165 A HA 0.428 4.749 4.320 0.000 0.000 0.261 165 A C -2.121 175.200 177.584 -0.438 0.000 1.101 165 A CA -0.970 50.519 52.037 -0.913 0.000 0.772 165 A CB -0.696 17.963 19.000 -0.567 0.000 1.043 165 A HN 0.557 nan 8.150 nan 0.000 0.501 166 P HA 0.054 nan 4.420 nan 0.000 0.263 166 P C -2.170 174.926 177.300 -0.340 0.000 1.175 166 P CA -0.030 62.864 63.100 -0.343 0.000 0.761 166 P CB 0.097 31.669 31.700 -0.215 0.000 0.794 167 P HA 0.135 nan 4.420 nan 0.000 0.269 167 P C -2.186 174.936 177.300 -0.297 0.000 1.215 167 P CA -0.790 62.111 63.100 -0.332 0.000 0.780 167 P CB -0.605 30.878 31.700 -0.362 0.000 0.898 168 P HA -0.045 nan 4.420 nan 0.000 0.263 168 P C 0.963 178.061 177.300 -0.337 0.000 1.175 168 P CA 0.719 63.566 63.100 -0.423 0.000 0.761 168 P CB 0.323 31.580 31.700 -0.739 0.000 0.794 169 E N 2.106 122.176 120.200 -0.217 0.000 2.097 169 E HA -0.279 4.072 4.350 0.000 0.000 0.196 169 E C 1.707 178.269 176.600 -0.063 0.000 1.000 169 E CA 1.331 57.659 56.400 -0.120 0.000 0.804 169 E CB -0.004 29.648 29.700 -0.080 0.000 0.740 169 E HN 0.585 nan 8.360 nan 0.000 0.454 170 Q N -0.219 119.535 119.800 -0.077 0.000 2.135 170 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 170 Q C 2.002 178.143 176.000 0.236 0.000 0.981 170 Q CA 1.402 57.243 55.803 0.063 0.000 0.856 170 Q CB -0.411 28.381 28.738 0.089 0.000 0.902 170 Q HN 0.603 nan 8.270 nan 0.000 0.425 171 Y N 0.609 120.909 120.300 -0.000 0.000 2.220 171 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 171 Y C 2.717 178.649 175.900 0.054 0.000 1.129 171 Y CA 0.057 58.173 58.100 0.026 0.000 1.161 171 Y CB -0.142 38.320 38.460 0.004 0.000 0.997 171 Y HN 0.157 nan 8.280 nan 0.000 0.522 172 A N 0.138 123.036 122.820 0.130 0.000 1.933 172 A HA -0.130 4.190 4.320 0.000 0.000 0.218 172 A C 2.282 179.976 177.584 0.183 0.000 1.175 172 A CA 1.660 53.739 52.037 0.070 0.000 0.628 172 A CB -1.051 17.882 19.000 -0.112 0.000 0.814 172 A HN 0.251 nan 8.150 nan 0.000 0.444 173 V N -0.814 119.171 119.914 0.118 0.000 2.323 173 V HA -0.196 3.924 4.120 0.000 0.000 0.244 173 V C 2.677 178.824 176.094 0.088 0.000 1.041 173 V CA 2.381 64.733 62.300 0.087 0.000 1.025 173 V CB -1.413 30.438 31.823 0.045 0.000 0.656 173 V HN 0.544 nan 8.190 nan 0.000 0.451 174 T N 0.134 114.758 114.554 0.116 0.000 2.665 174 T HA -0.259 4.091 4.350 0.000 0.000 0.268 174 T C 1.557 176.322 174.700 0.109 0.000 1.035 174 T CA 2.101 64.255 62.100 0.089 0.000 1.151 174 T CB -0.416 68.514 68.868 0.104 0.000 0.862 174 T HN 0.788 nan 8.240 nan 0.000 0.438 175 W N 1.847 123.166 121.300 0.031 0.000 2.338 175 W HA -0.130 4.530 4.660 0.000 0.000 0.304 175 W C 1.574 178.104 176.519 0.018 0.000 1.212 175 W CA 0.884 58.257 57.345 0.047 0.000 1.264 175 W CB -0.934 28.598 29.460 0.119 0.000 1.142 175 W HN 0.280 nan 8.180 nan 0.000 0.512 176 L N 2.094 123.281 121.223 -0.059 0.000 2.056 176 L HA -0.262 4.078 4.340 0.000 0.000 0.207 176 L C 3.113 179.811 176.870 -0.286 0.000 1.078 176 L CA 2.074 56.773 54.840 -0.234 0.000 0.749 176 L CB -1.150 40.915 42.059 0.009 0.000 0.901 176 L HN 0.057 nan 8.230 nan 0.000 0.433 177 S N -0.371 115.216 115.700 -0.188 0.000 2.423 177 S HA -0.218 4.252 4.470 0.000 0.000 0.238 177 S C 2.086 176.548 174.600 -0.231 0.000 1.028 177 S CA 0.875 58.957 58.200 -0.197 0.000 1.000 177 S CB -0.313 62.812 63.200 -0.124 0.000 0.797 177 S HN 0.334 nan 8.310 nan 0.000 0.487 178 R N 1.271 121.607 120.500 -0.273 0.000 2.062 178 R HA 0.172 4.512 4.340 0.000 0.000 0.226 178 R C 2.238 178.344 176.300 -0.323 0.000 1.125 178 R CA 1.188 57.121 56.100 -0.278 0.000 0.966 178 R CB -0.904 29.222 30.300 -0.291 0.000 0.861 178 R HN 0.536 nan 8.270 nan 0.000 0.433 179 E N 1.094 121.024 120.200 -0.450 0.000 2.338 179 E HA -0.036 4.315 4.350 0.000 0.000 0.197 179 E C 0.533 176.968 176.600 -0.275 0.000 1.007 179 E CA 0.514 56.688 56.400 -0.377 0.000 0.849 179 E CB 0.102 29.526 29.700 -0.461 0.000 0.774 179 E HN 0.179 nan 8.360 nan 0.000 0.506 180 V N -2.080 117.644 119.914 -0.317 0.000 2.950 180 V HA 0.342 4.463 4.120 0.000 0.000 0.295 180 V C -0.425 175.449 176.094 -0.366 0.000 1.297 180 V CA -1.104 60.988 62.300 -0.348 0.000 0.962 180 V CB 1.551 33.062 31.823 -0.519 0.000 1.081 180 V HN 0.017 nan 8.190 nan 0.000 0.432 181 T N 2.946 117.320 114.554 -0.300 0.000 2.728 181 T HA 0.825 5.175 4.350 0.000 0.000 0.296 181 T C -0.351 174.162 174.700 -0.310 0.000 0.940 181 T CA -0.428 61.516 62.100 -0.259 0.000 1.013 181 T CB 0.833 69.597 68.868 -0.174 0.000 0.912 181 T HN 0.775 nan 8.240 nan 0.000 0.484 182 M N 2.365 121.763 119.600 -0.337 0.000 2.682 182 M HA 0.365 4.845 4.480 0.000 0.000 0.272 182 M C -0.110 176.049 176.300 -0.234 0.000 1.232 182 M CA -0.604 54.491 55.300 -0.342 0.000 0.849 182 M CB 2.496 34.722 32.600 -0.624 0.000 1.695 182 M HN 0.883 nan 8.290 nan 0.000 0.481 183 S N 0.811 116.416 115.700 -0.159 0.000 2.558 183 S HA 0.094 4.565 4.470 0.000 0.000 0.288 183 S C 0.802 175.343 174.600 -0.099 0.000 1.318 183 S CA -0.155 57.988 58.200 -0.095 0.000 1.056 183 S CB 0.622 63.797 63.200 -0.042 0.000 0.853 183 S HN 0.681 nan 8.310 nan 0.000 0.505 184 Q N 1.653 121.411 119.800 -0.070 0.000 2.181 184 Q HA -0.193 4.147 4.340 0.000 0.000 0.205 184 Q C 1.169 177.155 176.000 -0.022 0.000 0.980 184 Q CA 2.039 57.811 55.803 -0.052 0.000 0.862 184 Q CB -0.429 28.290 28.738 -0.032 0.000 0.905 184 Q HN 0.833 nan 8.270 nan 0.000 0.429 185 D N 0.905 121.301 120.400 -0.006 0.000 2.149 185 D HA -0.163 4.477 4.640 0.000 0.000 0.198 185 D C 1.732 178.067 176.300 0.059 0.000 0.990 185 D CA 1.465 55.480 54.000 0.025 0.000 0.839 185 D CB -0.135 40.682 40.800 0.028 0.000 0.948 185 D HN 0.293 nan 8.370 nan 0.000 0.460 186 A N 0.538 123.385 122.820 0.045 0.000 1.840 186 A HA -0.053 4.267 4.320 0.000 0.000 0.214 186 A C 2.194 179.784 177.584 0.010 0.000 1.198 186 A CA 0.683 52.770 52.037 0.084 0.000 0.608 186 A CB -0.909 18.066 19.000 -0.041 0.000 0.839 186 A HN 0.168 nan 8.150 nan 0.000 0.443 187 L N -0.991 120.204 121.223 -0.046 0.000 2.064 187 L HA -0.259 4.081 4.340 0.000 0.000 0.216 187 L C 2.612 179.514 176.870 0.054 0.000 1.077 187 L CA 1.647 56.487 54.840 -0.000 0.000 0.766 187 L CB -0.570 41.447 42.059 -0.070 0.000 0.890 187 L HN 0.472 nan 8.230 nan 0.000 0.435 188 L N -0.292 120.958 121.223 0.045 0.000 2.093 188 L HA -0.100 4.241 4.340 0.000 0.000 0.208 188 L C 2.617 179.536 176.870 0.081 0.000 1.085 188 L CA 1.884 56.755 54.840 0.051 0.000 0.755 188 L CB -0.663 41.417 42.059 0.035 0.000 0.904 188 L HN 0.147 nan 8.230 nan 0.000 0.435 189 A N -0.383 122.512 122.820 0.126 0.000 1.883 189 A HA -0.165 4.155 4.320 0.000 0.000 0.217 189 A C 2.479 180.187 177.584 0.206 0.000 1.186 189 A CA 1.981 54.124 52.037 0.177 0.000 0.624 189 A CB -1.251 17.915 19.000 0.275 0.000 0.822 189 A HN 0.541 nan 8.150 nan 0.000 0.444 190 A N -0.564 122.401 122.820 0.242 0.000 1.883 190 A HA -0.108 4.212 4.320 0.000 0.000 0.217 190 A C 2.171 179.832 177.584 0.128 0.000 1.186 190 A CA 1.895 54.046 52.037 0.190 0.000 0.624 190 A CB -0.730 18.245 19.000 -0.043 0.000 0.822 190 A HN 0.691 nan 8.150 nan 0.000 0.444 191 L N -0.058 121.223 121.223 0.097 0.000 1.989 191 L HA -0.186 4.154 4.340 0.000 0.000 0.211 191 L C 2.567 179.466 176.870 0.047 0.000 1.071 191 L CA 2.201 57.074 54.840 0.055 0.000 0.749 191 L CB -0.523 41.553 42.059 0.030 0.000 0.890 191 L HN 0.370 nan 8.230 nan 0.000 0.431 192 R N -0.731 119.801 120.500 0.055 0.000 2.120 192 R HA -0.075 4.265 4.340 0.000 0.000 0.234 192 R C 1.724 178.066 176.300 0.070 0.000 1.123 192 R CA 1.116 57.245 56.100 0.048 0.000 0.975 192 R CB -0.508 29.817 30.300 0.042 0.000 0.866 192 R HN 0.357 nan 8.270 nan 0.000 0.446 193 L N 0.667 121.949 121.223 0.098 0.000 2.718 193 L HA 0.056 4.396 4.340 0.000 0.000 0.242 193 L C 0.407 177.370 176.870 0.155 0.000 1.203 193 L CA 0.310 55.228 54.840 0.129 0.000 1.011 193 L CB 0.413 42.563 42.059 0.152 0.000 1.250 193 L HN 0.009 nan 8.230 nan 0.000 0.437 194 S N -0.572 115.194 115.700 0.110 0.000 3.067 194 S HA 0.295 4.765 4.470 0.000 0.000 0.253 194 S C 0.951 175.586 174.600 0.057 0.000 0.942 194 S CA 0.167 58.424 58.200 0.095 0.000 1.197 194 S CB 1.044 64.292 63.200 0.081 0.000 1.143 194 S HN 0.329 nan 8.310 nan 0.000 0.638 195 A N 0.567 123.422 122.820 0.057 0.000 2.847 195 A HA 0.001 4.321 4.320 0.000 0.000 0.263 195 A C 1.654 179.240 177.584 0.003 0.000 1.391 195 A CA 1.474 53.534 52.037 0.038 0.000 0.866 195 A CB -2.069 16.960 19.000 0.049 0.000 1.057 195 A HN 1.859 nan 8.150 nan 0.000 0.673 196 G N -2.322 106.466 108.800 -0.020 0.000 2.213 196 G HA2 0.064 4.024 3.960 0.000 0.000 0.226 196 G HA3 0.064 4.024 3.960 0.000 0.000 0.226 196 G C 0.700 175.506 174.900 -0.157 0.000 0.992 196 G CA 1.183 46.233 45.100 -0.083 0.000 0.632 196 G HN 2.353 nan 8.290 nan 0.000 0.511 197 S N 1.793 117.426 115.700 -0.111 0.000 2.509 197 S HA 0.444 4.914 4.470 0.000 0.000 0.287 197 S C -0.335 174.172 174.600 -0.156 0.000 1.248 197 S CA -0.013 58.096 58.200 -0.152 0.000 1.089 197 S CB 1.210 64.386 63.200 -0.040 0.000 0.900 197 S HN 0.155 nan 8.310 nan 0.000 0.496 198 P HA 0.123 nan 4.420 nan 0.000 0.222 198 P C 1.540 178.842 177.300 0.002 0.000 1.153 198 P CA 0.711 63.684 63.100 -0.211 0.000 0.798 198 P CB -0.123 31.183 31.700 -0.656 0.000 0.796 199 G N 0.478 109.239 108.800 -0.066 0.000 2.404 199 G HA2 -0.190 3.770 3.960 0.000 0.000 0.215 199 G HA3 -0.190 3.770 3.960 0.000 0.000 0.215 199 G C 1.644 176.625 174.900 0.134 0.000 1.174 199 G CA 0.860 45.994 45.100 0.057 0.000 0.780 199 G HN 0.279 nan 8.290 nan 0.000 0.537 200 A N 1.198 124.078 122.820 0.100 0.000 1.898 200 A HA 0.297 4.617 4.320 0.000 0.000 0.216 200 A C 2.814 180.478 177.584 0.132 0.000 1.181 200 A CA 2.165 54.272 52.037 0.117 0.000 0.620 200 A CB -0.835 18.222 19.000 0.095 0.000 0.819 200 A HN 0.770 nan 8.150 nan 0.000 0.442 201 A N 0.148 123.039 122.820 0.118 0.000 1.859 201 A HA -0.174 4.147 4.320 0.000 0.000 0.217 201 A C 2.192 179.899 177.584 0.205 0.000 1.198 201 A CA 1.711 53.830 52.037 0.137 0.000 0.629 201 A CB -0.852 18.227 19.000 0.131 0.000 0.830 201 A HN 0.594 nan 8.150 nan 0.000 0.446 202 L N -0.448 120.927 121.223 0.253 0.000 2.021 202 L HA -0.258 4.082 4.340 0.000 0.000 0.215 202 L C 2.648 179.690 176.870 0.286 0.000 1.074 202 L CA 2.653 57.672 54.840 0.299 0.000 0.760 202 L CB -1.038 41.188 42.059 0.279 0.000 0.889 202 L HN 0.439 nan 8.230 nan 0.000 0.433 203 A N -0.427 122.526 122.820 0.221 0.000 2.070 203 A HA -0.161 4.159 4.320 0.000 0.000 0.220 203 A C 2.236 179.932 177.584 0.187 0.000 1.159 203 A CA 1.099 53.252 52.037 0.194 0.000 0.656 203 A CB -0.558 18.541 19.000 0.166 0.000 0.800 203 A HN 0.554 nan 8.150 nan 0.000 0.453 204 L N -2.019 119.297 121.223 0.154 0.000 2.131 204 L HA -0.175 4.166 4.340 0.000 0.000 0.210 204 L C 2.167 179.094 176.870 0.095 0.000 1.092 204 L CA 1.201 56.108 54.840 0.111 0.000 0.759 204 L CB -0.320 41.759 42.059 0.033 0.000 0.903 204 L HN 0.464 nan 8.230 nan 0.000 0.435 205 F N -1.090 118.996 119.950 0.225 0.000 2.262 205 F HA -0.080 4.447 4.527 0.000 0.000 0.292 205 F C 2.606 178.488 175.800 0.135 0.000 1.081 205 F CA 0.485 58.585 58.000 0.166 0.000 1.355 205 F CB -0.450 38.541 39.000 -0.014 0.000 1.069 205 F HN -0.090 nan 8.300 nan 0.000 0.506 206 Q N 0.602 120.581 119.800 0.299 0.000 2.197 206 Q HA -0.058 4.283 4.340 0.000 0.000 0.207 206 Q C 2.018 178.116 176.000 0.164 0.000 0.984 206 Q CA 1.500 57.419 55.803 0.194 0.000 0.869 206 Q CB -0.711 28.123 28.738 0.160 0.000 0.906 206 Q HN 0.426 nan 8.270 nan 0.000 0.426 207 G N 0.390 109.291 108.800 0.170 0.000 2.679 207 G HA2 -0.114 3.846 3.960 0.000 0.000 0.158 207 G HA3 -0.114 3.846 3.960 0.000 0.000 0.158 207 G C 0.236 175.229 174.900 0.156 0.000 1.702 207 G CA 0.557 45.742 45.100 0.142 0.000 1.041 207 G HN 0.484 nan 8.290 nan 0.000 0.507 208 D N -0.917 119.573 120.400 0.150 0.000 2.535 208 D HA 0.067 4.707 4.640 0.000 0.000 0.229 208 D C 1.138 177.538 176.300 0.167 0.000 1.238 208 D CA -0.358 53.734 54.000 0.152 0.000 0.824 208 D CB -0.303 40.565 40.800 0.113 0.000 1.045 208 D HN 0.202 nan 8.370 nan 0.000 0.500 209 N N 1.029 119.847 118.700 0.196 0.000 2.036 209 N HA -0.219 4.521 4.740 0.000 0.000 0.199 209 N C 1.357 176.941 175.510 0.125 0.000 1.036 209 N CA 1.427 54.615 53.050 0.231 0.000 0.870 209 N CB -0.369 38.292 38.487 0.290 0.000 1.055 209 N HN 0.417 nan 8.380 nan 0.000 0.436 210 W N 2.068 123.353 121.300 -0.026 0.000 2.321 210 W HA -0.216 4.445 4.660 0.001 0.000 0.306 210 W C 1.955 178.410 176.519 -0.105 0.000 1.217 210 W CA 1.245 58.506 57.345 -0.140 0.000 1.257 210 W CB 0.017 29.494 29.460 0.027 0.000 1.145 210 W HN 0.242 nan 8.180 nan 0.000 0.509 211 Q N -0.039 119.846 119.800 0.142 0.000 2.079 211 Q HA -0.125 4.215 4.340 0.000 0.000 0.200 211 Q C 2.354 178.317 176.000 -0.061 0.000 0.974 211 Q CA 1.818 57.657 55.803 0.060 0.000 0.840 211 Q CB -1.375 27.425 28.738 0.102 0.000 0.898 211 Q HN 0.326 nan 8.270 nan 0.000 0.430 212 A N 1.201 123.996 122.820 -0.041 0.000 2.019 212 A HA -0.172 4.148 4.320 0.000 0.000 0.219 212 A C 2.170 179.658 177.584 -0.160 0.000 1.164 212 A CA 1.378 53.396 52.037 -0.033 0.000 0.644 212 A CB -0.416 18.625 19.000 0.069 0.000 0.805 212 A HN 0.212 nan 8.150 nan 0.000 0.449 213 R N -0.310 119.887 120.500 -0.506 0.000 2.119 213 R HA -0.047 4.293 4.340 0.000 0.000 0.222 213 R C 1.741 177.638 176.300 -0.671 0.000 1.088 213 R CA 1.250 56.753 56.100 -0.995 0.000 0.984 213 R CB -0.156 28.992 30.300 -1.921 0.000 0.884 213 R HN 0.672 nan 8.270 nan 0.000 0.447 214 E N -0.686 119.211 120.200 -0.506 0.000 2.150 214 E HA -0.103 4.248 4.350 0.000 0.000 0.193 214 E C 1.599 178.086 176.600 -0.189 0.000 0.985 214 E CA 1.499 57.719 56.400 -0.300 0.000 0.814 214 E CB 0.104 29.716 29.700 -0.147 0.000 0.752 214 E HN 0.288 nan 8.360 nan 0.000 0.466 215 T N 1.544 116.004 114.554 -0.155 0.000 2.833 215 T HA -0.105 4.245 4.350 0.000 0.000 0.269 215 T C 1.802 176.443 174.700 -0.098 0.000 1.054 215 T CA 0.566 62.609 62.100 -0.094 0.000 1.135 215 T CB -0.049 68.785 68.868 -0.056 0.000 0.869 215 T HN 0.136 nan 8.240 nan 0.000 0.466 216 L N 0.285 121.432 121.223 -0.127 0.000 2.056 216 L HA -0.081 4.259 4.340 0.000 0.000 0.207 216 L C 2.294 179.089 176.870 -0.125 0.000 1.078 216 L CA 1.229 56.010 54.840 -0.098 0.000 0.749 216 L CB -0.309 41.707 42.059 -0.071 0.000 0.901 216 L HN 0.367 nan 8.230 nan 0.000 0.433 217 C N -0.655 118.542 119.300 -0.171 0.000 2.448 217 C HA -0.087 4.373 4.460 0.000 0.000 0.280 217 C C 2.599 177.518 174.990 -0.118 0.000 1.398 217 C CA 0.257 59.182 59.018 -0.156 0.000 1.774 217 C CB -0.622 27.009 27.740 -0.182 0.000 1.888 217 C HN 0.561 nan 8.230 nan 0.000 0.519 218 Q N 0.752 120.491 119.800 -0.102 0.000 2.096 218 Q HA -0.022 4.318 4.340 0.000 0.000 0.197 218 Q C 2.538 178.506 176.000 -0.054 0.000 0.964 218 Q CA 1.515 57.276 55.803 -0.070 0.000 0.838 218 Q CB -0.259 28.441 28.738 -0.063 0.000 0.906 218 Q HN 0.697 nan 8.270 nan 0.000 0.444 219 A N 0.998 123.778 122.820 -0.066 0.000 1.902 219 A HA -0.157 4.163 4.320 0.000 0.000 0.217 219 A C 2.007 179.537 177.584 -0.090 0.000 1.181 219 A CA 0.896 52.903 52.037 -0.050 0.000 0.623 219 A CB -0.704 18.260 19.000 -0.060 0.000 0.818 219 A HN 0.349 nan 8.150 nan 0.000 0.443 220 L N -0.696 120.434 121.223 -0.155 0.000 2.083 220 L HA -0.189 4.151 4.340 0.000 0.000 0.209 220 L C 2.866 179.574 176.870 -0.269 0.000 1.083 220 L CA 1.615 56.292 54.840 -0.273 0.000 0.752 220 L CB -0.631 41.295 42.059 -0.220 0.000 0.899 220 L HN 0.464 nan 8.230 nan 0.000 0.433 221 A N -1.412 121.313 122.820 -0.158 0.000 2.067 221 A HA -0.275 4.045 4.320 0.000 0.000 0.219 221 A C 2.007 179.525 177.584 -0.111 0.000 1.158 221 A CA 1.264 53.221 52.037 -0.133 0.000 0.661 221 A CB -0.612 18.340 19.000 -0.079 0.000 0.801 221 A HN 0.591 nan 8.150 nan 0.000 0.452 222 Y N 1.496 121.690 120.300 -0.177 0.000 2.231 222 Y HA -0.127 4.424 4.550 0.000 0.000 0.294 222 Y C 2.796 178.589 175.900 -0.178 0.000 1.120 222 Y CA 1.596 59.609 58.100 -0.145 0.000 1.141 222 Y CB -0.555 37.833 38.460 -0.121 0.000 1.022 222 Y HN 0.377 nan 8.280 nan 0.000 0.523 223 S N -0.472 114.944 115.700 -0.473 0.000 2.355 223 S HA -0.182 4.288 4.470 0.000 0.000 0.222 223 S C 2.063 176.287 174.600 -0.627 0.000 1.031 223 S CA 1.437 59.243 58.200 -0.657 0.000 0.993 223 S CB -1.315 61.425 63.200 -0.766 0.000 0.859 223 S HN 0.250 nan 8.310 nan 0.000 0.453 224 V N 4.219 123.781 119.914 -0.587 0.000 2.250 224 V HA -0.151 3.970 4.120 0.000 0.000 0.253 224 V C 0.186 176.142 176.094 -0.230 0.000 1.065 224 V CA 2.464 64.560 62.300 -0.340 0.000 1.039 224 V CB -1.632 29.996 31.823 -0.325 0.000 0.647 224 V HN 0.540 nan 8.190 nan 0.000 0.446 225 P HA -0.052 nan 4.420 nan 0.000 0.224 225 P C 1.824 179.097 177.300 -0.044 0.000 1.157 225 P CA 1.813 64.848 63.100 -0.109 0.000 0.799 225 P CB 0.012 31.648 31.700 -0.107 0.000 0.809 226 S N -1.190 114.362 115.700 -0.248 0.000 2.446 226 S HA 0.223 4.693 4.470 0.000 0.000 0.225 226 S C 1.894 176.448 174.600 -0.078 0.000 1.016 226 S CA 1.230 59.277 58.200 -0.255 0.000 0.943 226 S CB -1.139 61.646 63.200 -0.691 0.000 0.786 226 S HN 0.296 nan 8.310 nan 0.000 0.508 227 G N 1.439 110.245 108.800 0.010 0.000 2.284 227 G HA2 -0.262 3.698 3.960 0.000 0.000 0.230 227 G HA3 -0.262 3.698 3.960 0.000 0.000 0.230 227 G C 0.008 175.099 174.900 0.317 0.000 1.021 227 G CA 0.212 45.449 45.100 0.229 0.000 0.619 227 G HN 0.638 nan 8.290 nan 0.000 0.510 228 D N 0.520 120.989 120.400 0.114 0.000 2.441 228 D HA 0.192 4.832 4.640 0.000 0.000 0.243 228 D C 0.896 177.309 176.300 0.188 0.000 1.257 228 D CA -0.321 53.794 54.000 0.191 0.000 1.027 228 D CB -0.334 40.583 40.800 0.194 0.000 1.084 228 D HN 0.445 nan 8.370 nan 0.000 0.514 229 W N 2.015 123.372 121.300 0.095 0.000 2.658 229 W HA -0.047 4.613 4.660 0.000 0.000 0.263 229 W C 1.604 178.213 176.519 0.150 0.000 1.274 229 W CA -0.174 57.228 57.345 0.095 0.000 1.343 229 W CB -0.618 28.884 29.460 0.070 0.000 1.106 229 W HN 0.477 nan 8.180 nan 0.000 0.615 230 Y N 1.593 122.035 120.300 0.237 0.000 2.651 230 Y HA -0.164 4.386 4.550 0.000 0.000 0.296 230 Y C 2.365 178.334 175.900 0.115 0.000 1.150 230 Y CA 1.047 59.237 58.100 0.151 0.000 1.348 230 Y CB -0.658 37.873 38.460 0.118 0.000 0.983 230 Y HN -0.036 nan 8.280 nan 0.000 0.555 231 S N -1.053 114.667 115.700 0.033 0.000 2.489 231 S HA -0.089 4.382 4.470 0.000 0.000 0.228 231 S C 1.749 176.314 174.600 -0.057 0.000 0.995 231 S CA 0.798 58.970 58.200 -0.046 0.000 0.934 231 S CB -0.735 62.534 63.200 0.116 0.000 0.771 231 S HN 0.511 nan 8.310 nan 0.000 0.522 232 L N 0.497 121.715 121.223 -0.009 0.000 2.376 232 L HA 0.081 4.421 4.340 0.000 0.000 0.219 232 L C 2.375 179.247 176.870 0.003 0.000 1.133 232 L CA 0.197 55.037 54.840 -0.000 0.000 0.816 232 L CB -0.604 41.481 42.059 0.043 0.000 0.933 232 L HN 0.294 nan 8.230 nan 0.000 0.449 233 L N 0.805 122.011 121.223 -0.028 0.000 2.064 233 L HA -0.290 4.050 4.340 0.000 0.000 0.216 233 L C 2.642 179.502 176.870 -0.017 0.000 1.077 233 L CA 2.255 57.080 54.840 -0.024 0.000 0.766 233 L CB -0.865 41.123 42.059 -0.120 0.000 0.890 233 L HN 0.240 nan 8.230 nan 0.000 0.435 234 A N -1.215 121.577 122.820 -0.048 0.000 1.930 234 A HA -0.020 4.301 4.320 0.000 0.000 0.217 234 A C 2.409 180.004 177.584 0.018 0.000 1.175 234 A CA 1.696 53.721 52.037 -0.021 0.000 0.627 234 A CB -0.970 18.002 19.000 -0.046 0.000 0.815 234 A HN 0.558 nan 8.150 nan 0.000 0.443 235 A N -0.619 122.207 122.820 0.009 0.000 1.930 235 A HA 0.108 4.428 4.320 0.000 0.000 0.217 235 A C 2.116 179.732 177.584 0.054 0.000 1.175 235 A CA 1.399 53.450 52.037 0.025 0.000 0.627 235 A CB -0.372 18.630 19.000 0.003 0.000 0.815 235 A HN 0.458 nan 8.150 nan 0.000 0.443 236 L N -1.153 120.107 121.223 0.061 0.000 2.200 236 L HA 0.064 4.405 4.340 0.000 0.000 0.200 236 L C 1.225 178.152 176.870 0.096 0.000 1.072 236 L CA 0.134 55.019 54.840 0.075 0.000 0.787 236 L CB -0.393 41.714 42.059 0.080 0.000 0.957 236 L HN 0.428 nan 8.230 nan 0.000 0.459 237 N N 0.837 119.591 118.700 0.090 0.000 2.399 237 N HA -0.080 4.660 4.740 0.000 0.000 0.284 237 N C -0.705 174.891 175.510 0.144 0.000 1.283 237 N CA 0.145 53.251 53.050 0.092 0.000 0.972 237 N CB -0.014 38.509 38.487 0.060 0.000 1.328 237 N HN 0.208 nan 8.380 nan 0.000 0.486 238 H N 1.565 120.644 119.070 0.014 0.000 3.024 238 H HA -0.009 4.547 4.556 0.000 0.000 0.324 238 H C 0.011 175.340 175.328 0.002 0.000 1.347 238 H CA -0.452 55.602 56.048 0.011 0.000 1.182 238 H CB 1.196 30.968 29.762 0.016 0.000 1.889 238 H HN 0.473 nan 8.280 nan 0.000 0.528 239 E N 1.159 121.521 120.200 0.270 0.000 2.160 239 E HA -0.146 4.205 4.350 0.000 0.000 0.195 239 E C 0.286 177.022 176.600 0.226 0.000 0.991 239 E CA 1.044 57.567 56.400 0.205 0.000 0.810 239 E CB 0.323 30.079 29.700 0.093 0.000 0.742 239 E HN 0.440 nan 8.360 nan 0.000 0.466 240 Q N -0.257 119.743 119.800 0.335 0.000 2.387 240 Q HA 0.116 4.457 4.340 0.000 0.000 0.211 240 Q C 1.485 177.432 176.000 -0.088 0.000 0.952 240 Q CA 0.513 56.294 55.803 -0.037 0.000 0.957 240 Q CB 0.122 28.691 28.738 -0.281 0.000 1.002 240 Q HN 0.312 nan 8.270 nan 0.000 0.502 241 A N 2.493 125.322 122.820 0.016 0.000 1.903 241 A HA -0.187 4.133 4.320 0.000 0.000 0.219 241 A C -0.253 177.302 177.584 -0.049 0.000 1.191 241 A CA 1.699 53.738 52.037 0.003 0.000 0.638 241 A CB -1.447 17.578 19.000 0.043 0.000 0.823 241 A HN 0.340 nan 8.150 nan 0.000 0.451 242 P HA -0.129 nan 4.420 nan 0.000 0.216 242 P C 1.585 178.789 177.300 -0.159 0.000 1.153 242 P CA 1.969 65.021 63.100 -0.081 0.000 0.848 242 P CB -0.227 31.429 31.700 -0.073 0.000 0.787 243 A N 0.340 123.000 122.820 -0.266 0.000 1.972 243 A HA -0.157 4.164 4.320 0.000 0.000 0.219 243 A C 2.420 179.538 177.584 -0.777 0.000 1.169 243 A CA 1.272 53.011 52.037 -0.496 0.000 0.635 243 A CB -1.052 17.605 19.000 -0.572 0.000 0.810 243 A HN 0.099 nan 8.150 nan 0.000 0.446 244 R N -1.163 119.039 120.500 -0.498 0.000 2.075 244 R HA 0.036 4.377 4.340 0.000 0.000 0.226 244 R C 1.780 178.068 176.300 -0.020 0.000 1.114 244 R CA 0.821 56.775 56.100 -0.244 0.000 0.972 244 R CB -0.329 29.939 30.300 -0.054 0.000 0.869 244 R HN 0.338 nan 8.270 nan 0.000 0.437 245 L N 0.377 121.589 121.223 -0.018 0.000 2.083 245 L HA -0.181 4.160 4.340 0.000 0.000 0.209 245 L C 2.316 179.243 176.870 0.096 0.000 1.083 245 L CA 1.874 56.749 54.840 0.059 0.000 0.752 245 L CB -1.224 40.867 42.059 0.053 0.000 0.899 245 L HN 0.248 nan 8.230 nan 0.000 0.433 246 H N -1.586 117.444 119.070 -0.067 0.000 2.326 246 H HA -0.215 4.341 4.556 0.000 0.000 0.301 246 H C 1.970 177.338 175.328 0.067 0.000 1.081 246 H CA 1.811 57.834 56.048 -0.042 0.000 1.334 246 H CB -0.163 29.514 29.762 -0.140 0.000 1.385 246 H HN 0.172 nan 8.280 nan 0.000 0.504 247 W N 0.588 121.798 121.300 -0.150 0.000 2.317 247 W HA -0.195 4.466 4.660 0.000 0.000 0.318 247 W C 2.490 178.918 176.519 -0.152 0.000 1.227 247 W CA 1.381 58.590 57.345 -0.227 0.000 1.269 247 W CB -1.431 27.921 29.460 -0.180 0.000 1.155 247 W HN 0.359 nan 8.180 nan 0.000 0.484 248 L N 0.992 122.317 121.223 0.171 0.000 2.187 248 L HA -0.121 4.220 4.340 0.000 0.000 0.213 248 L C 2.232 179.164 176.870 0.104 0.000 1.100 248 L CA 2.506 57.418 54.840 0.121 0.000 0.765 248 L CB -1.027 41.117 42.059 0.141 0.000 0.904 248 L HN -0.089 nan 8.230 nan 0.000 0.437 249 A N -1.115 121.756 122.820 0.086 0.000 1.898 249 A HA -0.139 4.182 4.320 0.000 0.000 0.214 249 A C 2.373 179.984 177.584 0.045 0.000 1.183 249 A CA 1.740 53.827 52.037 0.082 0.000 0.622 249 A CB -1.260 17.806 19.000 0.110 0.000 0.824 249 A HN 0.594 nan 8.150 nan 0.000 0.444 250 T N -1.189 113.354 114.554 -0.018 0.000 2.803 250 T HA -0.106 4.244 4.350 0.000 0.000 0.269 250 T C 1.796 176.499 174.700 0.005 0.000 1.052 250 T CA 1.575 63.659 62.100 -0.027 0.000 1.136 250 T CB -0.575 68.242 68.868 -0.085 0.000 0.864 250 T HN 0.279 nan 8.240 nan 0.000 0.467 251 L N -0.433 120.798 121.223 0.013 0.000 2.093 251 L HA 0.049 4.389 4.340 0.000 0.000 0.208 251 L C 2.669 179.573 176.870 0.057 0.000 1.085 251 L CA 0.470 55.322 54.840 0.021 0.000 0.755 251 L CB -0.523 41.542 42.059 0.010 0.000 0.904 251 L HN 0.227 nan 8.230 nan 0.000 0.435 252 L N -0.924 120.348 121.223 0.082 0.000 2.056 252 L HA -0.189 4.151 4.340 0.000 0.000 0.207 252 L C 2.437 179.358 176.870 0.085 0.000 1.078 252 L CA 1.723 56.626 54.840 0.105 0.000 0.749 252 L CB -0.764 41.366 42.059 0.117 0.000 0.901 252 L HN 0.259 nan 8.230 nan 0.000 0.433 253 M N -0.172 119.467 119.600 0.064 0.000 2.126 253 M HA -0.241 4.240 4.480 0.000 0.000 0.259 253 M C 1.881 178.214 176.300 0.056 0.000 1.073 253 M CA 1.895 57.226 55.300 0.052 0.000 1.103 253 M CB -0.655 31.968 32.600 0.039 0.000 1.284 253 M HN 0.192 nan 8.290 nan 0.000 0.420 254 D N 0.190 120.617 120.400 0.046 0.000 2.192 254 D HA -0.251 4.389 4.640 0.000 0.000 0.189 254 D C 1.925 178.262 176.300 0.062 0.000 1.007 254 D CA 2.168 56.194 54.000 0.042 0.000 0.859 254 D CB -0.661 40.154 40.800 0.025 0.000 0.936 254 D HN 0.564 nan 8.370 nan 0.000 0.447 255 A N 0.508 123.375 122.820 0.078 0.000 1.908 255 A HA -0.154 4.167 4.320 0.000 0.000 0.218 255 A C 2.450 180.149 177.584 0.192 0.000 1.181 255 A CA 1.044 53.144 52.037 0.105 0.000 0.627 255 A CB -0.827 18.251 19.000 0.129 0.000 0.818 255 A HN 0.259 nan 8.150 nan 0.000 0.445 256 L N -0.634 120.700 121.223 0.185 0.000 2.017 256 L HA -0.222 4.118 4.340 0.000 0.000 0.208 256 L C 2.614 179.626 176.870 0.236 0.000 1.073 256 L CA 1.846 56.819 54.840 0.222 0.000 0.745 256 L CB -0.293 41.830 42.059 0.105 0.000 0.894 256 L HN 0.388 nan 8.230 nan 0.000 0.432 257 K N -0.678 119.795 120.400 0.123 0.000 2.103 257 K HA -0.251 4.069 4.320 0.000 0.000 0.207 257 K C 2.170 178.858 176.600 0.146 0.000 1.048 257 K CA 1.358 57.702 56.287 0.095 0.000 0.930 257 K CB -0.245 32.281 32.500 0.043 0.000 0.716 257 K HN 0.214 nan 8.250 nan 0.000 0.444 258 R N 0.425 120.988 120.500 0.105 0.000 2.152 258 R HA -0.135 4.205 4.340 0.000 0.000 0.232 258 R C 2.032 178.351 176.300 0.032 0.000 1.117 258 R CA 1.166 57.288 56.100 0.037 0.000 0.981 258 R CB -0.062 30.219 30.300 -0.032 0.000 0.870 258 R HN 0.343 nan 8.270 nan 0.000 0.451 259 H N -0.991 118.147 119.070 0.114 0.000 2.457 259 H HA -0.073 4.484 4.556 0.000 0.000 0.294 259 H C 0.947 176.255 175.328 -0.032 0.000 1.064 259 H CA 1.149 57.226 56.048 0.048 0.000 1.330 259 H CB 0.206 30.003 29.762 0.057 0.000 1.395 259 H HN 0.450 nan 8.280 nan 0.000 0.541 260 H N -0.884 118.257 119.070 0.120 0.000 2.529 260 H HA 0.127 4.684 4.556 0.000 0.000 0.277 260 H C 1.001 176.352 175.328 0.038 0.000 1.004 260 H CA 0.396 56.485 56.048 0.067 0.000 1.167 260 H CB 0.815 30.609 29.762 0.053 0.000 1.445 260 H HN 0.414 nan 8.280 nan 0.000 0.554 261 G N 1.626 110.495 108.800 0.116 0.000 2.246 261 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 261 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 261 G C 0.298 175.234 174.900 0.060 0.000 1.055 261 G CA 0.236 45.373 45.100 0.061 0.000 0.851 261 G HN 0.596 nan 8.290 nan 0.000 0.500 262 A N -0.279 122.584 122.820 0.072 0.000 2.354 262 A HA 0.843 5.163 4.320 0.000 0.000 0.281 262 A C 1.595 179.196 177.584 0.029 0.000 1.174 262 A CA 0.854 52.920 52.037 0.048 0.000 0.828 262 A CB 0.633 19.660 19.000 0.044 0.000 1.099 262 A HN 1.810 nan 8.150 nan 0.000 0.516 263 A N 2.538 125.371 122.820 0.021 0.000 1.883 263 A HA -0.080 4.240 4.320 0.000 0.000 0.217 263 A C 1.299 178.890 177.584 0.011 0.000 1.186 263 A CA 1.060 53.105 52.037 0.014 0.000 0.624 263 A CB -0.375 18.631 19.000 0.010 0.000 0.822 263 A HN 0.779 nan 8.150 nan 0.000 0.444 264 Q N -0.088 119.719 119.800 0.011 0.000 2.313 264 Q HA 0.447 4.787 4.340 0.000 0.000 0.266 264 Q C -1.139 174.868 176.000 0.013 0.000 0.989 264 Q CA 0.208 56.016 55.803 0.010 0.000 0.890 264 Q CB 1.368 30.111 28.738 0.007 0.000 1.200 264 Q HN 0.182 nan 8.270 nan 0.000 0.396 265 V N 2.292 122.213 119.914 0.012 0.000 2.686 265 V HA 0.134 4.254 4.120 0.000 0.000 0.306 265 V C 0.849 176.952 176.094 0.015 0.000 1.065 265 V CA -0.364 61.944 62.300 0.014 0.000 0.894 265 V CB 2.128 33.958 31.823 0.011 0.000 1.004 265 V HN 0.836 nan 8.190 nan 0.000 0.424 266 T N 2.159 116.722 114.554 0.015 0.000 2.812 266 T HA -0.040 4.311 4.350 0.000 0.000 0.264 266 T C 0.930 175.639 174.700 0.017 0.000 1.042 266 T CA 1.153 63.264 62.100 0.018 0.000 1.140 266 T CB -0.106 68.772 68.868 0.015 0.000 0.870 266 T HN 0.624 nan 8.240 nan 0.000 0.445 267 N N 2.768 121.470 118.700 0.003 0.000 3.298 267 N HA 0.164 4.904 4.740 0.000 0.000 0.292 267 N C 1.287 176.800 175.510 0.005 0.000 1.271 267 N CA -0.028 53.018 53.050 -0.007 0.000 1.184 267 N CB 1.140 39.605 38.487 -0.038 0.000 1.452 267 N HN 0.265 nan 8.380 nan 0.000 0.534 268 V N -2.374 117.554 119.914 0.024 0.000 2.809 268 V HA -0.139 3.981 4.120 0.000 0.000 0.256 268 V C 1.780 177.894 176.094 0.033 0.000 1.080 268 V CA 1.169 63.484 62.300 0.025 0.000 1.102 268 V CB -0.323 31.519 31.823 0.031 0.000 0.705 268 V HN 0.211 nan 8.190 nan 0.000 0.475 269 D N 1.838 122.269 120.400 0.052 0.000 2.158 269 D HA -0.145 4.495 4.640 0.000 0.000 0.197 269 D C 1.150 177.468 176.300 0.031 0.000 0.995 269 D CA 2.110 56.154 54.000 0.073 0.000 0.846 269 D CB 0.003 40.862 40.800 0.099 0.000 0.941 269 D HN 0.690 nan 8.370 nan 0.000 0.456 270 V N -3.286 116.628 119.914 -0.000 0.000 2.637 270 V HA 0.375 4.495 4.120 0.000 0.000 0.296 270 V C -2.026 174.056 176.094 -0.019 0.000 1.118 270 V CA -0.935 61.355 62.300 -0.016 0.000 1.230 270 V CB 0.999 32.796 31.823 -0.043 0.000 1.360 270 V HN -0.131 nan 8.190 nan 0.000 0.620 271 P HA -0.151 nan 4.420 nan 0.000 0.218 271 P C 1.737 179.028 177.300 -0.015 0.000 1.146 271 P CA 2.248 65.343 63.100 -0.009 0.000 0.820 271 P CB 0.054 31.752 31.700 -0.004 0.000 0.778 272 G N 0.055 108.845 108.800 -0.017 0.000 2.432 272 G HA2 -0.221 3.740 3.960 0.000 0.000 0.219 272 G HA3 -0.221 3.740 3.960 0.000 0.000 0.219 272 G C 1.479 176.360 174.900 -0.032 0.000 1.135 272 G CA 0.425 45.513 45.100 -0.020 0.000 0.767 272 G HN 0.227 nan 8.290 nan 0.000 0.550 273 L N 1.293 122.493 121.223 -0.040 0.000 1.993 273 L HA 0.014 4.354 4.340 0.000 0.000 0.206 273 L C 3.038 179.884 176.870 -0.041 0.000 1.074 273 L CA 2.135 56.942 54.840 -0.056 0.000 0.746 273 L CB -1.040 40.980 42.059 -0.066 0.000 0.896 273 L HN 0.199 nan 8.230 nan 0.000 0.435 274 V N -0.403 119.496 119.914 -0.025 0.000 2.546 274 V HA -0.255 3.865 4.120 0.000 0.000 0.254 274 V C 2.345 178.434 176.094 -0.008 0.000 1.076 274 V CA 1.940 64.236 62.300 -0.006 0.000 1.087 274 V CB -1.370 30.453 31.823 -0.000 0.000 0.674 274 V HN 0.536 nan 8.190 nan 0.000 0.470 275 A N 0.237 123.047 122.820 -0.017 0.000 1.825 275 A HA -0.209 4.111 4.320 0.000 0.000 0.214 275 A C 2.282 179.864 177.584 -0.002 0.000 1.206 275 A CA 1.825 53.852 52.037 -0.017 0.000 0.609 275 A CB -0.995 17.996 19.000 -0.014 0.000 0.851 275 A HN 0.708 nan 8.150 nan 0.000 0.445 276 E N -0.327 119.865 120.200 -0.013 0.000 2.086 276 E HA -0.245 4.105 4.350 0.000 0.000 0.200 276 E C 1.965 178.544 176.600 -0.035 0.000 1.012 276 E CA 1.442 57.825 56.400 -0.028 0.000 0.812 276 E CB -0.276 29.343 29.700 -0.135 0.000 0.743 276 E HN 0.540 nan 8.360 nan 0.000 0.453 277 L N 0.252 121.452 121.223 -0.039 0.000 1.978 277 L HA -0.278 4.062 4.340 0.000 0.000 0.218 277 L C 2.559 179.507 176.870 0.129 0.000 1.075 277 L CA 1.770 56.633 54.840 0.038 0.000 0.767 277 L CB -0.454 41.638 42.059 0.054 0.000 0.890 277 L HN 0.304 nan 8.230 nan 0.000 0.434 278 A N -0.453 122.423 122.820 0.093 0.000 2.024 278 A HA -0.223 4.097 4.320 0.000 0.000 0.220 278 A C 1.897 179.555 177.584 0.123 0.000 1.164 278 A CA 1.934 54.026 52.037 0.092 0.000 0.643 278 A CB -0.621 18.294 19.000 -0.142 0.000 0.806 278 A HN 0.586 nan 8.150 nan 0.000 0.451 279 N N -0.239 118.542 118.700 0.135 0.000 2.135 279 N HA -0.107 4.633 4.740 0.000 0.000 0.186 279 N C 1.438 177.096 175.510 0.248 0.000 1.027 279 N CA 1.582 54.740 53.050 0.181 0.000 0.849 279 N CB -0.692 37.920 38.487 0.208 0.000 1.002 279 N HN 0.741 nan 8.380 nan 0.000 0.425 280 H N -0.230 118.891 119.070 0.085 0.000 2.547 280 H HA 0.185 4.742 4.556 0.000 0.000 0.272 280 H C 0.085 175.477 175.328 0.107 0.000 0.989 280 H CA 0.242 56.344 56.048 0.091 0.000 1.214 280 H CB 0.642 30.464 29.762 0.099 0.000 1.389 280 H HN 0.027 nan 8.280 nan 0.000 0.577 281 L N 2.048 123.430 121.223 0.264 0.000 2.372 281 L HA 0.197 4.538 4.340 0.000 0.000 0.274 281 L C 0.405 177.367 176.870 0.154 0.000 0.988 281 L CA -0.767 54.182 54.840 0.182 0.000 0.833 281 L CB 1.920 44.085 42.059 0.177 0.000 1.236 281 L HN 0.090 nan 8.230 nan 0.000 0.410 282 S N 2.911 118.629 115.700 0.030 0.000 2.560 282 S HA 0.112 4.582 4.470 0.000 0.000 0.276 282 S C -1.353 173.090 174.600 -0.262 0.000 1.350 282 S CA -0.743 57.386 58.200 -0.119 0.000 1.024 282 S CB 0.386 63.529 63.200 -0.094 0.000 0.864 282 S HN 0.584 nan 8.310 nan 0.000 0.536 283 P HA -0.102 nan 4.420 nan 0.000 0.222 283 P C 1.438 178.647 177.300 -0.152 0.000 1.147 283 P CA 1.412 64.282 63.100 -0.382 0.000 0.790 283 P CB -0.231 31.235 31.700 -0.390 0.000 0.780 284 S N 0.039 115.652 115.700 -0.144 0.000 2.362 284 S HA -0.059 4.411 4.470 0.000 0.000 0.221 284 S C 2.286 176.814 174.600 -0.121 0.000 1.032 284 S CA 0.276 58.407 58.200 -0.115 0.000 0.973 284 S CB -1.033 62.098 63.200 -0.115 0.000 0.849 284 S HN -0.039 nan 8.310 nan 0.000 0.465 285 R N 0.992 121.427 120.500 -0.110 0.000 2.096 285 R HA 0.013 4.353 4.340 0.000 0.000 0.240 285 R C 2.362 178.620 176.300 -0.071 0.000 1.139 285 R CA 1.779 57.821 56.100 -0.097 0.000 0.952 285 R CB -0.716 29.551 30.300 -0.055 0.000 0.854 285 R HN 0.464 nan 8.270 nan 0.000 0.436 286 L N 0.150 121.351 121.223 -0.037 0.000 2.017 286 L HA -0.256 4.084 4.340 0.000 0.000 0.208 286 L C 2.688 179.553 176.870 -0.009 0.000 1.073 286 L CA 1.251 56.096 54.840 0.008 0.000 0.745 286 L CB -0.549 41.540 42.059 0.049 0.000 0.894 286 L HN 0.322 nan 8.230 nan 0.000 0.432 287 Q N -0.163 119.614 119.800 -0.040 0.000 2.045 287 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 287 Q C 2.406 178.364 176.000 -0.070 0.000 0.991 287 Q CA 2.030 57.804 55.803 -0.048 0.000 0.851 287 Q CB -0.493 28.204 28.738 -0.069 0.000 0.911 287 Q HN 0.562 nan 8.270 nan 0.000 0.418 288 A N 1.209 123.948 122.820 -0.136 0.000 1.869 288 A HA -0.232 4.088 4.320 0.000 0.000 0.218 288 A C 2.177 179.728 177.584 -0.055 0.000 1.203 288 A CA 1.873 53.777 52.037 -0.221 0.000 0.638 288 A CB -0.972 17.727 19.000 -0.501 0.000 0.831 288 A HN 0.372 nan 8.150 nan 0.000 0.450 289 I N -0.737 119.846 120.570 0.021 0.000 2.179 289 I HA -0.265 3.905 4.170 0.000 0.000 0.242 289 I C 2.520 178.682 176.117 0.075 0.000 1.088 289 I CA 1.316 62.667 61.300 0.084 0.000 1.357 289 I CB -0.474 37.526 38.000 0.001 0.000 1.051 289 I HN 0.358 nan 8.210 nan 0.000 0.409 290 L N 0.792 122.048 121.223 0.055 0.000 2.051 290 L HA -0.257 4.083 4.340 0.000 0.000 0.214 290 L C 2.495 179.410 176.870 0.076 0.000 1.076 290 L CA 2.003 56.885 54.840 0.069 0.000 0.758 290 L CB -0.766 41.323 42.059 0.051 0.000 0.890 290 L HN 0.362 nan 8.230 nan 0.000 0.433 291 G N -1.099 107.730 108.800 0.047 0.000 2.414 291 G HA2 -0.272 3.688 3.960 0.000 0.000 0.215 291 G HA3 -0.272 3.688 3.960 0.000 0.000 0.215 291 G C 0.995 175.936 174.900 0.068 0.000 1.188 291 G CA 0.894 46.022 45.100 0.046 0.000 0.783 291 G HN 0.355 nan 8.290 nan 0.000 0.537 292 D N 0.055 120.495 120.400 0.067 0.000 2.123 292 D HA -0.100 4.540 4.640 0.000 0.000 0.196 292 D C 2.675 179.043 176.300 0.113 0.000 0.992 292 D CA 0.744 54.800 54.000 0.094 0.000 0.833 292 D CB -0.296 40.586 40.800 0.136 0.000 0.954 292 D HN 0.178 nan 8.370 nan 0.000 0.455 293 V N -0.063 119.920 119.914 0.114 0.000 2.343 293 V HA -0.286 3.835 4.120 0.000 0.000 0.247 293 V C 2.549 178.718 176.094 0.124 0.000 1.051 293 V CA 1.239 63.610 62.300 0.118 0.000 1.036 293 V CB -0.398 31.500 31.823 0.126 0.000 0.654 293 V HN 0.390 nan 8.190 nan 0.000 0.451 294 C N -0.938 118.446 119.300 0.140 0.000 2.436 294 C HA -0.160 4.300 4.460 0.000 0.000 0.277 294 C C 2.623 177.721 174.990 0.179 0.000 1.241 294 C CA 0.988 60.098 59.018 0.154 0.000 1.721 294 C CB -1.228 26.615 27.740 0.172 0.000 2.043 294 C HN 0.615 nan 8.230 nan 0.000 0.472 295 H N -0.676 118.426 119.070 0.053 0.000 2.357 295 H HA -0.082 4.474 4.556 0.000 0.000 0.301 295 H C 2.089 177.441 175.328 0.041 0.000 1.082 295 H CA 1.401 57.477 56.048 0.047 0.000 1.342 295 H CB -0.035 29.763 29.762 0.061 0.000 1.389 295 H HN 0.349 nan 8.280 nan 0.000 0.511 296 I N 0.690 121.359 120.570 0.165 0.000 2.361 296 I HA -0.211 3.959 4.170 0.000 0.000 0.251 296 I C 2.663 178.824 176.117 0.073 0.000 1.133 296 I CA 0.950 62.312 61.300 0.103 0.000 1.413 296 I CB -0.278 37.776 38.000 0.090 0.000 1.073 296 I HN 0.100 nan 8.210 nan 0.000 0.424 297 R N 0.322 120.865 120.500 0.071 0.000 2.092 297 R HA -0.197 4.143 4.340 0.000 0.000 0.231 297 R C 2.286 178.596 176.300 0.017 0.000 1.119 297 R CA 1.437 57.562 56.100 0.041 0.000 0.970 297 R CB -0.217 30.108 30.300 0.042 0.000 0.864 297 R HN 0.377 nan 8.270 nan 0.000 0.440 298 E N 1.091 121.301 120.200 0.017 0.000 2.072 298 E HA -0.218 4.132 4.350 0.000 0.000 0.191 298 E C 1.702 178.299 176.600 -0.005 0.000 0.985 298 E CA 1.540 57.931 56.400 -0.013 0.000 0.801 298 E CB -0.033 29.638 29.700 -0.049 0.000 0.750 298 E HN 0.593 nan 8.360 nan 0.000 0.452 299 Q N 0.297 120.106 119.800 0.016 0.000 2.226 299 Q HA -0.117 4.224 4.340 0.000 0.000 0.204 299 Q C 2.533 178.540 176.000 0.012 0.000 0.975 299 Q CA 1.029 56.842 55.803 0.016 0.000 0.866 299 Q CB -0.326 28.431 28.738 0.031 0.000 0.915 299 Q HN 0.324 nan 8.270 nan 0.000 0.440 300 L N 0.040 121.271 121.223 0.014 0.000 2.044 300 L HA -0.111 4.230 4.340 0.000 0.000 0.205 300 L C 2.614 179.484 176.870 -0.000 0.000 1.075 300 L CA 1.131 55.977 54.840 0.011 0.000 0.747 300 L CB -0.414 41.654 42.059 0.015 0.000 0.903 300 L HN 0.286 nan 8.230 nan 0.000 0.435 301 M N -0.354 119.241 119.600 -0.009 0.000 2.077 301 M HA -0.147 4.333 4.480 0.000 0.000 0.261 301 M C 2.631 178.922 176.300 -0.015 0.000 1.070 301 M CA 2.113 57.402 55.300 -0.018 0.000 1.125 301 M CB -0.431 32.150 32.600 -0.032 0.000 1.339 301 M HN 0.381 nan 8.290 nan 0.000 0.409 302 S N 0.249 115.939 115.700 -0.016 0.000 2.326 302 S HA -0.010 4.460 4.470 0.000 0.000 0.211 302 S C 0.969 175.564 174.600 -0.008 0.000 1.031 302 S CA 0.101 58.292 58.200 -0.015 0.000 0.985 302 S CB -1.147 62.041 63.200 -0.020 0.000 0.961 302 S HN 0.213 nan 8.310 nan 0.000 0.436 303 V N 3.518 123.429 119.914 -0.005 0.000 2.583 303 V HA -0.046 4.074 4.120 0.000 0.000 0.302 303 V C 1.768 177.862 176.094 0.000 0.000 1.033 303 V CA 0.885 63.184 62.300 -0.001 0.000 1.194 303 V CB -0.453 31.372 31.823 0.003 0.000 0.879 303 V HN 0.714 nan 8.190 nan 0.000 0.482 304 T N 3.813 118.366 114.554 -0.000 0.000 2.653 304 T HA -0.197 4.153 4.350 0.000 0.000 0.267 304 T C 1.066 175.768 174.700 0.002 0.000 1.037 304 T CA 1.921 64.022 62.100 0.000 0.000 1.159 304 T CB -0.159 68.709 68.868 0.000 0.000 0.859 304 T HN 1.111 nan 8.240 nan 0.000 0.449 305 G N 0.124 108.926 108.800 0.003 0.000 4.574 305 G HA2 0.491 4.451 3.960 0.000 0.000 0.236 305 G HA3 0.491 4.451 3.960 0.000 0.000 0.236 305 G C -0.230 174.674 174.900 0.007 0.000 1.733 305 G CA -0.768 44.335 45.100 0.005 0.000 0.605 305 G HN 0.369 nan 8.290 nan 0.000 0.352 306 I N -0.019 120.556 120.570 0.009 0.000 3.211 306 I HA 0.200 4.370 4.170 0.000 0.000 0.297 306 I C 0.179 176.304 176.117 0.014 0.000 1.095 306 I CA -0.978 60.329 61.300 0.011 0.000 1.239 306 I CB 0.541 38.549 38.000 0.015 0.000 1.455 306 I HN 0.050 nan 8.210 nan 0.000 0.630 307 N N 2.510 121.219 118.700 0.016 0.000 2.405 307 N HA 0.060 4.801 4.740 0.000 0.000 0.260 307 N C 0.890 176.415 175.510 0.025 0.000 1.152 307 N CA 0.112 53.172 53.050 0.018 0.000 0.948 307 N CB 1.000 39.498 38.487 0.019 0.000 1.111 307 N HN 0.491 nan 8.380 nan 0.000 0.485 308 R N 2.809 123.324 120.500 0.025 0.000 2.091 308 R HA -0.161 4.179 4.340 0.000 0.000 0.238 308 R C 1.501 177.826 176.300 0.042 0.000 1.136 308 R CA 1.499 57.619 56.100 0.033 0.000 0.959 308 R CB 0.132 30.450 30.300 0.031 0.000 0.856 308 R HN 0.638 nan 8.270 nan 0.000 0.437 309 E N 0.464 120.688 120.200 0.040 0.000 2.017 309 E HA -0.215 4.135 4.350 0.000 0.000 0.193 309 E C 2.110 178.745 176.600 0.059 0.000 0.997 309 E CA 1.265 57.695 56.400 0.051 0.000 0.804 309 E CB -0.150 29.576 29.700 0.043 0.000 0.757 309 E HN 0.384 nan 8.360 nan 0.000 0.448 310 L N 0.553 121.803 121.223 0.045 0.000 1.970 310 L HA -0.219 4.122 4.340 0.000 0.000 0.212 310 L C 2.618 179.512 176.870 0.040 0.000 1.071 310 L CA 1.141 56.004 54.840 0.039 0.000 0.751 310 L CB -0.379 41.695 42.059 0.024 0.000 0.889 310 L HN 0.306 nan 8.230 nan 0.000 0.432 311 L N 0.351 121.596 121.223 0.037 0.000 1.978 311 L HA -0.320 4.020 4.340 0.000 0.000 0.218 311 L C 2.385 179.286 176.870 0.050 0.000 1.075 311 L CA 2.131 56.994 54.840 0.039 0.000 0.767 311 L CB -0.581 41.502 42.059 0.039 0.000 0.890 311 L HN 0.235 nan 8.230 nan 0.000 0.434 312 I N -1.714 118.895 120.570 0.065 0.000 2.226 312 I HA -0.319 3.851 4.170 0.000 0.000 0.245 312 I C 2.186 178.368 176.117 0.109 0.000 1.100 312 I CA 1.668 63.019 61.300 0.086 0.000 1.374 312 I CB -0.875 37.180 38.000 0.091 0.000 1.057 312 I HN 0.285 nan 8.210 nan 0.000 0.413 313 T N -0.111 114.514 114.554 0.118 0.000 2.759 313 T HA -0.248 4.102 4.350 0.000 0.000 0.269 313 T C 1.551 176.287 174.700 0.059 0.000 1.042 313 T CA 2.008 64.198 62.100 0.151 0.000 1.140 313 T CB -0.377 68.569 68.868 0.130 0.000 0.864 313 T HN 0.413 nan 8.240 nan 0.000 0.455 314 D N 0.611 121.028 120.400 0.029 0.000 2.123 314 D HA -0.005 4.636 4.640 0.000 0.000 0.200 314 D C 2.043 178.332 176.300 -0.019 0.000 0.976 314 D CA 0.529 54.521 54.000 -0.012 0.000 0.831 314 D CB -0.364 40.433 40.800 -0.005 0.000 0.974 314 D HN 0.256 nan 8.370 nan 0.000 0.469 315 L N 0.148 121.382 121.223 0.019 0.000 1.989 315 L HA -0.161 4.179 4.340 0.000 0.000 0.211 315 L C 2.345 179.217 176.870 0.002 0.000 1.071 315 L CA 1.085 55.934 54.840 0.015 0.000 0.749 315 L CB -0.326 41.770 42.059 0.062 0.000 0.890 315 L HN 0.197 nan 8.230 nan 0.000 0.431 316 L N -0.405 120.865 121.223 0.079 0.000 1.943 316 L HA -0.317 4.023 4.340 0.000 0.000 0.215 316 L C 2.639 179.539 176.870 0.050 0.000 1.074 316 L CA 1.638 56.564 54.840 0.142 0.000 0.759 316 L CB -0.891 41.334 42.059 0.277 0.000 0.888 316 L HN 0.318 nan 8.230 nan 0.000 0.433 317 L N -0.532 120.688 121.223 -0.005 0.000 2.081 317 L HA -0.268 4.072 4.340 0.000 0.000 0.212 317 L C 2.877 179.660 176.870 -0.145 0.000 1.080 317 L CA 1.367 56.151 54.840 -0.093 0.000 0.754 317 L CB -0.592 41.368 42.059 -0.165 0.000 0.893 317 L HN 0.294 nan 8.230 nan 0.000 0.433 318 R N 0.523 120.907 120.500 -0.195 0.000 2.096 318 R HA -0.149 4.191 4.340 0.000 0.000 0.235 318 R C 2.315 178.224 176.300 -0.652 0.000 1.127 318 R CA 1.317 57.198 56.100 -0.365 0.000 0.968 318 R CB -0.197 29.902 30.300 -0.335 0.000 0.861 318 R HN 0.345 nan 8.270 nan 0.000 0.440 319 I N 0.804 121.090 120.570 -0.472 0.000 2.226 319 I HA -0.265 3.906 4.170 0.000 0.000 0.245 319 I C 1.800 177.636 176.117 -0.469 0.000 1.100 319 I CA 1.527 62.516 61.300 -0.519 0.000 1.374 319 I CB -0.224 37.519 38.000 -0.428 0.000 1.057 319 I HN 0.290 nan 8.210 nan 0.000 0.413 320 E N -0.598 119.421 120.200 -0.302 0.000 2.268 320 E HA -0.258 4.092 4.350 0.000 0.000 0.195 320 E C 1.808 178.359 176.600 -0.081 0.000 0.995 320 E CA 0.788 57.086 56.400 -0.170 0.000 0.836 320 E CB -0.087 29.599 29.700 -0.023 0.000 0.763 320 E HN 0.484 nan 8.360 nan 0.000 0.491 321 H N -0.902 118.035 119.070 -0.222 0.000 2.512 321 H HA -0.048 4.508 4.556 0.000 0.000 0.279 321 H C 1.071 176.399 175.328 0.001 0.000 0.999 321 H CA 0.961 56.937 56.048 -0.120 0.000 1.283 321 H CB 0.167 29.849 29.762 -0.132 0.000 1.421 321 H HN 0.141 nan 8.280 nan 0.000 0.554 322 Y N 0.089 120.316 120.300 -0.121 0.000 2.314 322 Y HA -0.067 4.483 4.550 0.000 0.000 0.293 322 Y C 2.228 178.017 175.900 -0.184 0.000 1.129 322 Y CA 0.603 58.605 58.100 -0.163 0.000 1.201 322 Y CB -0.648 37.719 38.460 -0.154 0.000 0.999 322 Y HN 0.203 nan 8.280 nan 0.000 0.541 323 L N -0.362 120.845 121.223 -0.027 0.000 2.275 323 L HA -0.127 4.213 4.340 0.000 0.000 0.215 323 L C 0.972 177.808 176.870 -0.057 0.000 1.119 323 L CA 0.726 55.531 54.840 -0.058 0.000 0.790 323 L CB -0.478 41.528 42.059 -0.089 0.000 0.919 323 L HN 0.141 nan 8.230 nan 0.000 0.443 324 Q N 0.909 120.646 119.800 -0.104 0.000 2.314 324 Q HA 0.195 4.535 4.340 0.000 0.000 0.258 324 Q C -2.086 173.842 176.000 -0.120 0.000 0.954 324 Q CA -1.918 53.816 55.803 -0.115 0.000 0.890 324 Q CB 0.921 29.551 28.738 -0.180 0.000 1.210 324 Q HN -0.027 nan 8.270 nan 0.000 0.410 325 P HA -0.026 nan 4.420 nan 0.000 0.264 325 P C 0.407 177.664 177.300 -0.072 0.000 1.193 325 P CA 0.845 63.907 63.100 -0.062 0.000 0.763 325 P CB 0.509 32.185 31.700 -0.039 0.000 0.810 326 G N 1.314 110.073 108.800 -0.068 0.000 2.232 326 G HA2 -0.213 3.748 3.960 0.000 0.000 0.226 326 G HA3 -0.213 3.748 3.960 0.000 0.000 0.226 326 G C 0.111 174.970 174.900 -0.069 0.000 0.996 326 G CA -0.194 44.871 45.100 -0.058 0.000 0.626 326 G HN 0.522 nan 8.290 nan 0.000 0.509 327 V N 1.414 121.262 119.914 -0.110 0.000 2.637 327 V HA 0.451 4.572 4.120 0.000 0.000 0.296 327 V C 1.070 177.120 176.094 -0.073 0.000 1.046 327 V CA 0.225 62.459 62.300 -0.109 0.000 1.066 327 V CB 1.744 33.430 31.823 -0.228 0.000 0.968 327 V HN 0.623 nan 8.190 nan 0.000 0.483 328 V N 7.743 127.632 119.914 -0.042 0.000 2.284 328 V HA 0.331 4.451 4.120 0.000 0.000 0.260 328 V C 0.251 176.288 176.094 -0.095 0.000 1.084 328 V CA -0.397 61.866 62.300 -0.062 0.000 0.894 328 V CB -0.005 31.795 31.823 -0.039 0.000 1.119 328 V HN 0.682 nan 8.190 nan 0.000 0.484 329 L N 7.054 128.161 121.223 -0.193 0.000 2.492 329 L HA 0.432 4.773 4.340 0.000 0.000 0.280 329 L C -1.534 175.165 176.870 -0.284 0.000 1.240 329 L CA -1.420 53.187 54.840 -0.388 0.000 0.831 329 L CB -0.618 41.110 42.059 -0.553 0.000 1.100 329 L HN 0.372 nan 8.230 nan 0.000 0.505 330 P HA 0.242 nan 4.420 nan 0.000 0.272 330 P C -0.896 176.268 177.300 -0.226 0.000 1.240 330 P CA -0.314 62.657 63.100 -0.215 0.000 0.791 330 P CB 1.536 33.135 31.700 -0.169 0.000 0.978 331 V N 1.636 121.407 119.914 -0.239 0.000 2.709 331 V HA 0.309 4.429 4.120 0.000 0.000 0.308 331 V C -2.106 173.764 176.094 -0.374 0.000 1.062 331 V CA -1.659 60.498 62.300 -0.239 0.000 0.901 331 V CB 1.238 32.953 31.823 -0.179 0.000 1.003 331 V HN 0.574 nan 8.190 nan 0.000 0.425 332 P HA 0.177 nan 4.420 nan 0.000 0.269 332 P C -0.527 176.571 177.300 -0.337 0.000 1.211 332 P CA 0.070 62.998 63.100 -0.287 0.000 0.781 332 P CB 0.263 31.906 31.700 -0.096 0.000 0.877 333 H N 0.636 119.713 119.070 0.011 0.000 2.570 333 H HA 0.458 5.014 4.556 0.000 0.000 0.342 333 H C 0.812 176.154 175.328 0.024 0.000 1.245 333 H CA -0.804 55.255 56.048 0.017 0.000 1.318 333 H CB 0.493 30.272 29.762 0.028 0.000 1.694 333 H HN 0.316 nan 8.280 nan 0.000 0.592 334 L N 0.000 121.321 121.223 0.163 0.000 2.949 334 L HA 0.000 4.340 4.340 0.000 0.000 0.249 334 L CA 0.000 54.893 54.840 0.088 0.000 0.813 334 L CB 0.000 42.107 42.059 0.080 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502