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 1gzj_1_A DATA FIRST_RESID 2 DATA SEQUENCE KVFQWFGSNE SGAEFGSQNL PGVEGKDYIW PDPNTIDTLI SKGMNIFRVP DATA SEQUENCE FMMERLVPNS MTGSPDPNYL ADLIATVNAI TQKGAYAVVD PHNYGRYYNS DATA SEQUENCE IISSPSDFQT FWKTVASQFA SNPLVIFDTN NEYHDMDQTL VLNLNQAAID DATA SEQUENCE GIRSAGATSQ YIFVEGNSWT GAWTWTNVND NMKSLTDPSD KIIYEMHQYL DATA SEQUENCE DSDGSGTSAT cVSSTIGQER ITSATQWLRA NGKKGIIGEF AGGANDVcET DATA SEQUENCE AITGMLDYMA QNTDVWTGAI WWAAGPWWGD YIFSMEPDNG IAYQQILPIL DATA SEQUENCE TPYL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.553 176.600 -0.078 0.000 0.988 2 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 2 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 3 V N 1.673 121.510 119.914 -0.129 0.000 2.346 3 V HA 0.141 4.262 4.120 0.000 0.000 0.244 3 V C 0.862 176.708 176.094 -0.413 0.000 1.037 3 V CA 1.301 63.404 62.300 -0.329 0.000 1.029 3 V CB -0.301 31.227 31.823 -0.492 0.000 0.663 3 V HN 0.157 nan 8.190 nan 0.000 0.454 4 F N -0.879 119.099 119.950 0.047 0.000 2.509 4 F HA 0.397 4.924 4.527 0.001 0.000 0.334 4 F C 1.358 177.149 175.800 -0.014 0.000 1.060 4 F CA -0.596 57.434 58.000 0.051 0.000 0.997 4 F CB 1.069 40.161 39.000 0.154 0.000 1.271 4 F HN -0.221 nan 8.300 nan 0.000 0.488 5 Q N 0.503 120.357 119.800 0.089 0.000 2.079 5 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 5 Q C -0.684 175.145 176.000 -0.285 0.000 0.974 5 Q CA 1.353 56.982 55.803 -0.290 0.000 0.840 5 Q CB 0.247 28.561 28.738 -0.706 0.000 0.898 5 Q HN 0.508 nan 8.270 nan 0.000 0.430 6 W N -0.590 120.781 121.300 0.119 0.000 2.915 6 W HA 0.475 5.135 4.660 0.001 0.000 0.337 6 W C -1.388 175.235 176.519 0.173 0.000 1.102 6 W CA -0.934 56.458 57.345 0.078 0.000 1.224 6 W CB 1.073 30.506 29.460 -0.045 0.000 1.416 6 W HN -0.024 nan 8.180 nan 0.000 0.503 7 F N 1.445 121.538 119.950 0.238 0.000 2.651 7 F HA 0.614 5.141 4.527 0.001 0.000 0.329 7 F C 0.007 175.825 175.800 0.030 0.000 1.186 7 F CA -0.159 57.914 58.000 0.122 0.000 1.046 7 F CB 1.219 40.325 39.000 0.177 0.000 1.296 7 F HN 0.406 nan 8.300 nan 0.000 0.497 8 G N 1.826 110.442 108.800 -0.307 0.000 2.694 8 G HA2 0.545 4.505 3.960 0.000 0.000 0.246 8 G HA3 0.545 4.505 3.960 0.000 0.000 0.246 8 G C -1.771 172.956 174.900 -0.289 0.000 1.205 8 G CA -0.292 44.598 45.100 -0.350 0.000 0.891 8 G HN 0.758 nan 8.290 nan 0.000 0.515 9 S N -0.879 114.648 115.700 -0.288 0.000 2.579 9 S HA 0.543 5.014 4.470 0.000 0.000 0.272 9 S C -1.230 173.413 174.600 0.072 0.000 1.141 9 S CA -0.772 57.422 58.200 -0.011 0.000 0.843 9 S CB 1.496 64.767 63.200 0.118 0.000 1.122 9 S HN 0.548 nan 8.310 nan 0.000 0.468 10 N N 2.180 120.930 118.700 0.084 0.000 2.525 10 N HA 0.201 4.942 4.740 0.000 0.000 0.271 10 N C -0.967 174.576 175.510 0.055 0.000 1.194 10 N CA 0.003 53.097 53.050 0.074 0.000 0.964 10 N CB 0.673 39.163 38.487 0.005 0.000 1.126 10 N HN 0.572 nan 8.380 nan 0.000 0.452 11 E N 1.064 121.310 120.200 0.076 0.000 2.376 11 E HA 0.108 4.458 4.350 0.000 0.000 0.236 11 E C -0.740 175.815 176.600 -0.075 0.000 0.962 11 E CA -0.260 56.167 56.400 0.045 0.000 0.768 11 E CB 1.076 30.829 29.700 0.089 0.000 1.236 11 E HN 0.365 nan 8.360 nan 0.000 0.431 12 S N 0.614 116.227 115.700 -0.145 0.000 2.610 12 S HA 0.652 5.123 4.470 0.000 0.000 0.273 12 S C 0.907 175.095 174.600 -0.686 0.000 1.274 12 S CA 0.698 58.718 58.200 -0.300 0.000 1.023 12 S CB 0.976 64.097 63.200 -0.132 0.000 0.962 12 S HN 0.640 nan 8.310 nan 0.000 0.523 13 G N 2.094 110.352 108.800 -0.903 0.000 4.003 13 G HA2 0.003 3.963 3.960 0.000 0.000 0.204 13 G HA3 0.003 3.963 3.960 0.000 0.000 0.204 13 G C 0.998 175.371 174.900 -0.878 0.000 1.077 13 G CA 0.334 44.658 45.100 -1.293 0.000 0.872 13 G HN 1.153 nan 8.290 nan 0.000 0.350 14 A N 1.120 123.467 122.820 -0.789 0.000 2.172 14 A HA 0.243 4.563 4.320 0.000 0.000 0.216 14 A C 1.812 179.157 177.584 -0.398 0.000 1.154 14 A CA 2.179 53.678 52.037 -0.897 0.000 0.701 14 A CB -0.299 17.682 19.000 -1.698 0.000 0.789 14 A HN 0.599 nan 8.150 nan 0.000 0.465 15 E N -1.089 119.005 120.200 -0.177 0.000 2.481 15 E HA 0.088 4.439 4.350 0.000 0.000 0.198 15 E C -0.500 176.245 176.600 0.242 0.000 1.027 15 E CA -0.549 55.877 56.400 0.044 0.000 0.900 15 E CB -0.334 29.414 29.700 0.080 0.000 0.993 15 E HN 0.263 nan 8.360 nan 0.000 0.482 16 F N 2.022 121.945 119.950 -0.044 0.000 2.490 16 F HA 0.376 4.903 4.527 0.000 0.000 0.336 16 F C 1.882 177.741 175.800 0.099 0.000 1.178 16 F CA 1.018 59.034 58.000 0.027 0.000 1.301 16 F CB 0.293 39.313 39.000 0.033 0.000 1.175 16 F HN 0.225 nan 8.300 nan 0.000 0.593 17 G N 1.798 110.717 108.800 0.199 0.000 2.338 17 G HA2 -0.302 3.658 3.960 0.000 0.000 0.296 17 G HA3 -0.302 3.658 3.960 0.000 0.000 0.296 17 G C 1.028 175.999 174.900 0.118 0.000 1.040 17 G CA 0.506 45.695 45.100 0.147 0.000 1.004 17 G HN 0.657 nan 8.290 nan 0.000 0.509 18 S N 0.167 115.920 115.700 0.087 0.000 2.420 18 S HA -0.204 4.267 4.470 0.000 0.000 0.237 18 S C 2.397 177.015 174.600 0.029 0.000 1.023 18 S CA 1.788 60.023 58.200 0.059 0.000 0.991 18 S CB -0.114 63.130 63.200 0.074 0.000 0.792 18 S HN 0.934 nan 8.310 nan 0.000 0.488 19 Q N 1.342 121.162 119.800 0.034 0.000 2.436 19 Q HA 0.051 4.392 4.340 0.000 0.000 0.209 19 Q C -0.447 175.575 176.000 0.037 0.000 0.965 19 Q CA 0.660 56.478 55.803 0.026 0.000 0.910 19 Q CB -0.425 28.324 28.738 0.019 0.000 0.980 19 Q HN 0.394 nan 8.270 nan 0.000 0.491 20 N N 1.384 120.118 118.700 0.056 0.000 2.609 20 N HA 0.392 5.132 4.740 0.000 0.000 0.234 20 N C -1.103 174.451 175.510 0.073 0.000 1.001 20 N CA -0.097 52.996 53.050 0.072 0.000 0.926 20 N CB 1.192 39.738 38.487 0.098 0.000 1.130 20 N HN 0.163 nan 8.380 nan 0.000 0.510 21 L N 2.826 124.082 121.223 0.055 0.000 2.362 21 L HA 0.449 4.789 4.340 0.000 0.000 0.275 21 L C -0.620 176.294 176.870 0.072 0.000 0.998 21 L CA -1.326 53.539 54.840 0.041 0.000 0.820 21 L CB 2.176 44.239 42.059 0.007 0.000 1.270 21 L HN 0.269 nan 8.230 nan 0.000 0.415 22 P HA 0.050 nan 4.420 nan 0.000 0.223 22 P C 0.571 177.946 177.300 0.126 0.000 1.151 22 P CA 0.737 63.868 63.100 0.052 0.000 0.787 22 P CB 0.463 32.202 31.700 0.065 0.000 0.788 23 G N -0.689 108.206 108.800 0.158 0.000 2.781 23 G HA2 -0.083 3.878 3.960 0.000 0.000 0.683 23 G HA3 -0.083 3.878 3.960 0.000 0.000 0.683 23 G C -0.993 174.053 174.900 0.244 0.000 1.390 23 G CA -0.481 44.758 45.100 0.231 0.000 0.850 23 G HN 0.214 nan 8.290 nan 0.000 0.557 24 V N 1.188 121.166 119.914 0.107 0.000 2.487 24 V HA 0.501 4.621 4.120 0.000 0.000 0.298 24 V C 0.615 176.478 176.094 -0.385 0.000 1.028 24 V CA -0.765 61.515 62.300 -0.034 0.000 0.860 24 V CB 1.703 33.526 31.823 -0.000 0.000 0.991 24 V HN 0.889 nan 8.190 nan 0.000 0.427 25 E N 2.788 122.670 120.200 -0.531 0.000 2.414 25 E HA 0.273 4.623 4.350 0.000 0.000 0.263 25 E C 1.206 177.624 176.600 -0.303 0.000 1.000 25 E CA 1.238 57.168 56.400 -0.782 0.000 0.914 25 E CB 1.026 30.584 29.700 -0.237 0.000 0.948 25 E HN 1.074 nan 8.360 nan 0.000 0.444 26 G N 4.498 113.154 108.800 -0.240 0.000 2.234 26 G HA2 -0.314 3.646 3.960 0.000 0.000 0.235 26 G HA3 -0.314 3.646 3.960 0.000 0.000 0.235 26 G C 0.978 176.050 174.900 0.286 0.000 0.997 26 G CA 0.719 45.856 45.100 0.062 0.000 0.623 26 G HN 0.593 nan 8.290 nan 0.000 0.514 27 K N -0.767 119.742 120.400 0.181 0.000 2.412 27 K HA 0.201 4.521 4.320 0.000 0.000 0.201 27 K C 1.396 178.143 176.600 0.246 0.000 1.275 27 K CA 0.566 56.959 56.287 0.177 0.000 0.910 27 K CB 0.331 32.862 32.500 0.053 0.000 1.346 27 K HN 0.102 nan 8.250 nan 0.000 0.490 28 D N -0.362 120.140 120.400 0.170 0.000 2.277 28 D HA 0.041 4.682 4.640 0.000 0.000 0.209 28 D C 0.010 176.572 176.300 0.437 0.000 0.970 28 D CA 0.748 54.907 54.000 0.264 0.000 0.874 28 D CB 0.540 41.477 40.800 0.230 0.000 0.982 28 D HN 0.218 nan 8.370 nan 0.000 0.504 29 Y N -0.883 119.530 120.300 0.187 0.000 2.655 29 Y HA 0.679 5.230 4.550 0.001 0.000 0.336 29 Y C -1.355 174.183 175.900 -0.604 0.000 1.154 29 Y CA -1.458 56.552 58.100 -0.150 0.000 1.055 29 Y CB 1.603 39.990 38.460 -0.122 0.000 1.295 29 Y HN -0.236 nan 8.280 nan 0.000 0.465 30 I N 0.534 120.630 120.570 -0.790 0.000 2.918 30 I HA 0.445 4.615 4.170 0.000 0.000 0.301 30 I C -1.964 173.720 176.117 -0.722 0.000 1.312 30 I CA -0.898 59.876 61.300 -0.875 0.000 1.007 30 I CB 1.737 38.784 38.000 -1.587 0.000 1.281 30 I HN 0.799 nan 8.210 nan 0.000 0.440 31 W N 5.642 126.738 121.300 -0.341 0.000 2.375 31 W HA 0.529 5.189 4.660 -0.000 0.000 0.336 31 W C -2.143 174.198 176.519 -0.297 0.000 1.160 31 W CA -1.326 55.854 57.345 -0.274 0.000 1.266 31 W CB 0.157 29.499 29.460 -0.197 0.000 1.195 31 W HN 0.208 nan 8.180 nan 0.000 0.599 32 P HA -0.123 nan 4.420 nan 0.000 0.267 32 P C -0.437 176.828 177.300 -0.057 0.000 1.201 32 P CA 0.242 63.299 63.100 -0.073 0.000 0.775 32 P CB 0.539 32.221 31.700 -0.031 0.000 0.854 33 D N 3.376 123.727 120.400 -0.083 0.000 2.347 33 D HA 0.077 4.717 4.640 0.000 0.000 0.235 33 D C -1.372 174.876 176.300 -0.088 0.000 1.149 33 D CA -2.261 51.695 54.000 -0.073 0.000 0.850 33 D CB 0.834 41.596 40.800 -0.062 0.000 1.061 33 D HN 0.168 nan 8.370 nan 0.000 0.487 34 P HA -0.148 nan 4.420 nan 0.000 0.219 34 P C 0.832 178.073 177.300 -0.098 0.000 1.146 34 P CA 0.721 63.757 63.100 -0.108 0.000 0.808 34 P CB 0.585 32.230 31.700 -0.091 0.000 0.779 35 N N -0.045 118.612 118.700 -0.072 0.000 2.142 35 N HA -0.091 4.649 4.740 0.000 0.000 0.186 35 N C 1.903 177.376 175.510 -0.063 0.000 1.023 35 N CA 2.267 55.283 53.050 -0.057 0.000 0.852 35 N CB -1.075 37.388 38.487 -0.041 0.000 0.998 35 N HN 0.340 nan 8.380 nan 0.000 0.424 36 T N -0.909 113.600 114.554 -0.074 0.000 2.985 36 T HA 0.138 4.488 4.350 0.000 0.000 0.266 36 T C 2.130 176.777 174.700 -0.088 0.000 1.076 36 T CA 0.255 62.305 62.100 -0.083 0.000 1.135 36 T CB -0.313 68.503 68.868 -0.087 0.000 0.890 36 T HN 0.077 nan 8.240 nan 0.000 0.480 37 I N 1.966 122.450 120.570 -0.143 0.000 2.226 37 I HA -0.147 4.024 4.170 0.000 0.000 0.245 37 I C 2.765 178.763 176.117 -0.199 0.000 1.100 37 I CA 1.674 62.805 61.300 -0.281 0.000 1.374 37 I CB -0.420 37.310 38.000 -0.450 0.000 1.057 37 I HN 0.305 nan 8.210 nan 0.000 0.413 38 D N 0.624 120.950 120.400 -0.123 0.000 2.149 38 D HA -0.176 4.464 4.640 0.000 0.000 0.198 38 D C 1.972 178.283 176.300 0.017 0.000 0.990 38 D CA 1.662 55.633 54.000 -0.049 0.000 0.839 38 D CB 0.171 40.948 40.800 -0.039 0.000 0.948 38 D HN 0.254 nan 8.370 nan 0.000 0.460 39 T N 0.891 115.454 114.554 0.015 0.000 2.746 39 T HA -0.076 4.274 4.350 0.000 0.000 0.267 39 T C 2.135 176.918 174.700 0.138 0.000 1.039 39 T CA 0.577 62.714 62.100 0.062 0.000 1.142 39 T CB -0.118 68.760 68.868 0.017 0.000 0.866 39 T HN 0.185 nan 8.240 nan 0.000 0.444 40 L N 0.231 121.552 121.223 0.164 0.000 2.141 40 L HA 0.031 4.372 4.340 0.000 0.000 0.209 40 L C 2.364 179.438 176.870 0.340 0.000 1.094 40 L CA 0.983 56.001 54.840 0.297 0.000 0.763 40 L CB -0.525 41.791 42.059 0.428 0.000 0.908 40 L HN 0.282 nan 8.230 nan 0.000 0.437 41 I N -0.299 120.455 120.570 0.307 0.000 2.315 41 I HA -0.242 3.929 4.170 0.000 0.000 0.248 41 I C 2.705 178.939 176.117 0.195 0.000 1.117 41 I CA 1.424 62.901 61.300 0.295 0.000 1.404 41 I CB -0.252 37.873 38.000 0.208 0.000 1.071 41 I HN 0.332 nan 8.210 nan 0.000 0.419 42 S N 0.482 116.272 115.700 0.149 0.000 2.447 42 S HA -0.080 4.391 4.470 0.000 0.000 0.233 42 S C 1.819 176.491 174.600 0.121 0.000 1.006 42 S CA 0.593 58.862 58.200 0.115 0.000 0.957 42 S CB -0.160 63.095 63.200 0.092 0.000 0.773 42 S HN 0.292 nan 8.310 nan 0.000 0.507 43 K N 0.795 121.287 120.400 0.153 0.000 2.418 43 K HA 0.226 4.546 4.320 0.000 0.000 0.195 43 K C 1.544 178.223 176.600 0.132 0.000 1.035 43 K CA 0.787 57.157 56.287 0.138 0.000 1.003 43 K CB -0.189 32.413 32.500 0.171 0.000 0.793 43 K HN 0.635 nan 8.250 nan 0.000 0.494 44 G N 0.735 109.631 108.800 0.160 0.000 2.229 44 G HA2 -0.195 3.766 3.960 0.000 0.000 0.189 44 G HA3 -0.195 3.766 3.960 0.000 0.000 0.189 44 G C 0.140 175.164 174.900 0.208 0.000 1.000 44 G CA -0.331 44.863 45.100 0.156 0.000 0.663 44 G HN 0.134 nan 8.290 nan 0.000 0.493 45 M N 1.650 121.396 119.600 0.243 0.000 2.238 45 M HA 0.306 4.787 4.480 0.000 0.000 0.347 45 M C 1.096 177.522 176.300 0.211 0.000 1.173 45 M CA 0.389 55.815 55.300 0.211 0.000 1.147 45 M CB 0.535 33.197 32.600 0.103 0.000 1.547 45 M HN 0.366 nan 8.290 nan 0.000 0.455 46 N N 3.287 122.090 118.700 0.173 0.000 2.241 46 N HA 0.278 5.018 4.740 0.000 0.000 0.238 46 N C -0.767 174.912 175.510 0.282 0.000 1.244 46 N CA -0.063 53.164 53.050 0.294 0.000 0.880 46 N CB 0.997 39.703 38.487 0.365 0.000 1.179 46 N HN 0.724 nan 8.380 nan 0.000 0.513 47 I N -0.078 120.428 120.570 -0.108 0.000 2.722 47 I HA 0.520 4.690 4.170 0.000 0.000 0.292 47 I C -1.971 173.806 176.117 -0.566 0.000 1.267 47 I CA -0.831 60.397 61.300 -0.120 0.000 1.036 47 I CB 1.518 39.443 38.000 -0.124 0.000 1.281 47 I HN -0.203 nan 8.210 nan 0.000 0.423 48 F N 6.193 126.179 119.950 0.059 0.000 2.557 48 F HA 0.529 5.056 4.527 0.000 0.000 0.316 48 F C -0.120 175.702 175.800 0.036 0.000 1.141 48 F CA -0.566 57.465 58.000 0.051 0.000 0.922 48 F CB 1.734 40.765 39.000 0.050 0.000 1.194 48 F HN 0.314 nan 8.300 nan 0.000 0.443 49 R N 2.389 122.999 120.500 0.184 0.000 2.265 49 R HA 0.723 5.063 4.340 0.000 0.000 0.319 49 R C -1.631 174.786 176.300 0.195 0.000 1.006 49 R CA -0.394 55.811 56.100 0.176 0.000 0.880 49 R CB 1.088 31.509 30.300 0.202 0.000 1.077 49 R HN 0.552 nan 8.270 nan 0.000 0.454 50 V N 7.920 127.954 119.914 0.199 0.000 2.293 50 V HA 0.326 4.446 4.120 0.000 0.000 0.275 50 V C -2.200 174.056 176.094 0.269 0.000 1.021 50 V CA -2.064 60.359 62.300 0.206 0.000 0.815 50 V CB 1.251 33.206 31.823 0.221 0.000 1.025 50 V HN 0.818 nan 8.190 nan 0.000 0.448 51 P HA 0.485 nan 4.420 nan 0.000 0.275 51 P C -0.865 176.523 177.300 0.148 0.000 1.228 51 P CA -0.065 63.102 63.100 0.111 0.000 0.786 51 P CB 0.557 32.163 31.700 -0.156 0.000 0.927 52 F N -0.807 119.204 119.950 0.103 0.000 2.686 52 F HA 0.629 5.156 4.527 0.000 0.000 0.311 52 F C -1.413 174.495 175.800 0.181 0.000 1.128 52 F CA -1.439 56.620 58.000 0.099 0.000 0.946 52 F CB 1.016 40.153 39.000 0.229 0.000 1.336 52 F HN 0.007 nan 8.300 nan 0.000 0.457 53 M N 3.074 122.838 119.600 0.273 0.000 2.209 53 M HA 0.365 4.845 4.480 0.000 0.000 0.355 53 M C 0.763 177.170 176.300 0.178 0.000 1.171 53 M CA -0.630 54.702 55.300 0.053 0.000 1.069 53 M CB 1.970 34.536 32.600 -0.057 0.000 1.622 53 M HN 0.872 nan 8.290 nan 0.000 0.459 54 M N 0.926 120.554 119.600 0.046 0.000 2.108 54 M HA -0.211 4.269 4.480 0.000 0.000 0.261 54 M C 1.291 177.705 176.300 0.191 0.000 1.066 54 M CA 1.959 57.367 55.300 0.180 0.000 1.107 54 M CB -0.306 32.264 32.600 -0.051 0.000 1.356 54 M HN 0.687 nan 8.290 nan 0.000 0.406 55 E N -0.136 120.013 120.200 -0.085 0.000 2.204 55 E HA -0.127 4.223 4.350 0.000 0.000 0.194 55 E C 1.935 178.441 176.600 -0.157 0.000 0.989 55 E CA 0.966 57.198 56.400 -0.280 0.000 0.824 55 E CB -0.111 29.066 29.700 -0.872 0.000 0.756 55 E HN 0.421 nan 8.360 nan 0.000 0.477 56 R N -0.427 119.917 120.500 -0.260 0.000 2.127 56 R HA 0.060 4.400 4.340 0.000 0.000 0.217 56 R C 1.963 178.007 176.300 -0.426 0.000 1.074 56 R CA 0.383 56.141 56.100 -0.570 0.000 0.991 56 R CB -0.068 29.443 30.300 -1.314 0.000 0.895 56 R HN 0.118 nan 8.270 nan 0.000 0.450 57 L N 0.012 121.239 121.223 0.007 0.000 2.127 57 L HA 0.058 4.398 4.340 0.000 0.000 0.203 57 L C 0.313 177.324 176.870 0.235 0.000 1.080 57 L CA 1.487 56.510 54.840 0.305 0.000 0.768 57 L CB 0.646 42.984 42.059 0.465 0.000 0.924 57 L HN -0.199 nan 8.230 nan 0.000 0.444 58 V N 1.390 121.478 119.914 0.290 0.000 2.380 58 V HA 0.364 4.484 4.120 0.000 0.000 0.268 58 V C -2.360 173.922 176.094 0.315 0.000 1.008 58 V CA -1.477 60.995 62.300 0.286 0.000 0.823 58 V CB 0.620 32.669 31.823 0.377 0.000 1.053 58 V HN 0.106 nan 8.190 nan 0.000 0.446 59 P HA 0.245 nan 4.420 nan 0.000 0.269 59 P C 0.692 178.180 177.300 0.313 0.000 1.209 59 P CA 0.482 63.735 63.100 0.255 0.000 0.776 59 P CB 0.429 32.222 31.700 0.155 0.000 0.876 60 N N -1.463 117.454 118.700 0.361 0.000 1.978 60 N HA -0.247 4.493 4.740 0.000 0.000 0.217 60 N C 0.017 175.722 175.510 0.325 0.000 0.677 60 N CA 1.937 55.089 53.050 0.170 0.000 4.021 60 N CB -1.334 37.197 38.487 0.073 0.000 0.740 60 N HN 0.503 nan 8.380 nan 0.000 0.276 61 S N -0.432 115.480 115.700 0.353 0.000 2.557 61 S HA 0.547 5.017 4.470 0.000 0.000 0.291 61 S C 0.619 175.340 174.600 0.201 0.000 1.116 61 S CA -0.567 57.803 58.200 0.283 0.000 0.992 61 S CB 1.342 64.628 63.200 0.143 0.000 1.028 61 S HN 0.343 nan 8.310 nan 0.000 0.484 62 M N 3.348 122.900 119.600 -0.080 0.000 2.632 62 M HA 0.080 4.560 4.480 0.000 0.000 0.256 62 M C 1.182 177.533 176.300 0.085 0.000 1.080 62 M CA 1.564 56.781 55.300 -0.138 0.000 1.084 62 M CB -0.982 31.269 32.600 -0.581 0.000 1.439 62 M HN 0.618 nan 8.290 nan 0.000 0.509 63 T N -2.520 112.074 114.554 0.067 0.000 3.122 63 T HA 0.445 4.795 4.350 0.000 0.000 0.250 63 T C 0.914 175.656 174.700 0.069 0.000 1.067 63 T CA -0.040 62.102 62.100 0.071 0.000 0.966 63 T CB -0.172 68.728 68.868 0.054 0.000 1.002 63 T HN 0.425 nan 8.240 nan 0.000 0.542 64 G N 0.996 109.852 108.800 0.093 0.000 2.510 64 G HA2 0.513 4.473 3.960 0.000 0.000 0.280 64 G HA3 0.513 4.473 3.960 0.000 0.000 0.280 64 G C -0.505 174.437 174.900 0.070 0.000 1.386 64 G CA -0.734 44.416 45.100 0.083 0.000 1.047 64 G HN 0.349 nan 8.290 nan 0.000 0.527 65 S N 1.029 116.765 115.700 0.060 0.000 2.586 65 S HA 0.460 4.930 4.470 0.000 0.000 0.274 65 S C -2.170 172.465 174.600 0.058 0.000 1.281 65 S CA -0.586 57.638 58.200 0.040 0.000 1.035 65 S CB 1.456 64.673 63.200 0.029 0.000 0.962 65 S HN 0.340 nan 8.310 nan 0.000 0.512 66 P HA 0.204 nan 4.420 nan 0.000 0.274 66 P C -0.926 176.414 177.300 0.066 0.000 1.237 66 P CA -0.496 62.638 63.100 0.057 0.000 0.793 66 P CB 0.358 32.062 31.700 0.007 0.000 0.977 67 D N 1.727 122.188 120.400 0.101 0.000 2.325 67 D HA 0.123 4.763 4.640 0.000 0.000 0.251 67 D C -1.551 174.807 176.300 0.097 0.000 1.196 67 D CA -1.779 52.284 54.000 0.104 0.000 0.866 67 D CB 0.445 41.324 40.800 0.131 0.000 1.101 67 D HN 0.120 nan 8.370 nan 0.000 0.476 68 P HA -0.166 nan 4.420 nan 0.000 0.216 68 P C 0.787 178.105 177.300 0.030 0.000 1.153 68 P CA 0.905 64.019 63.100 0.024 0.000 0.858 68 P CB 0.215 31.921 31.700 0.011 0.000 0.789 69 N N -1.773 116.973 118.700 0.077 0.000 2.106 69 N HA -0.172 4.568 4.740 0.000 0.000 0.188 69 N C 1.755 177.343 175.510 0.131 0.000 1.029 69 N CA 1.152 54.256 53.050 0.090 0.000 0.848 69 N CB -1.176 37.390 38.487 0.130 0.000 1.007 69 N HN 0.199 nan 8.380 nan 0.000 0.423 70 Y N 1.348 121.698 120.300 0.083 0.000 2.200 70 Y HA -0.081 4.470 4.550 0.001 0.000 0.290 70 Y C 2.226 178.116 175.900 -0.016 0.000 1.137 70 Y CA 0.804 58.994 58.100 0.149 0.000 1.163 70 Y CB -0.393 38.185 38.460 0.197 0.000 0.988 70 Y HN -0.033 nan 8.280 nan 0.000 0.518 71 L N 0.466 121.730 121.223 0.069 0.000 2.083 71 L HA -0.102 4.238 4.340 0.000 0.000 0.209 71 L C 2.372 179.104 176.870 -0.230 0.000 1.083 71 L CA 2.112 56.895 54.840 -0.095 0.000 0.752 71 L CB -1.308 40.717 42.059 -0.058 0.000 0.899 71 L HN 0.212 nan 8.230 nan 0.000 0.433 72 A N -0.805 121.898 122.820 -0.195 0.000 1.908 72 A HA -0.231 4.090 4.320 0.000 0.000 0.218 72 A C 2.036 179.385 177.584 -0.391 0.000 1.181 72 A CA 1.998 53.895 52.037 -0.233 0.000 0.627 72 A CB -0.821 18.086 19.000 -0.156 0.000 0.818 72 A HN 0.558 nan 8.150 nan 0.000 0.445 73 D N -0.687 119.350 120.400 -0.604 0.000 2.183 73 D HA -0.079 4.562 4.640 0.000 0.000 0.203 73 D C 1.835 177.278 176.300 -1.428 0.000 0.969 73 D CA 1.032 54.388 54.000 -1.073 0.000 0.842 73 D CB -0.204 39.648 40.800 -1.581 0.000 0.957 73 D HN 0.371 nan 8.370 nan 0.000 0.484 74 L N 0.915 121.358 121.223 -1.300 0.000 2.056 74 L HA -0.066 4.274 4.340 0.000 0.000 0.207 74 L C 2.099 178.767 176.870 -0.337 0.000 1.078 74 L CA 1.293 55.608 54.840 -0.875 0.000 0.749 74 L CB -0.440 41.343 42.059 -0.461 0.000 0.901 74 L HN -0.065 nan 8.230 nan 0.000 0.433 75 I N -0.331 120.100 120.570 -0.231 0.000 2.226 75 I HA -0.278 3.892 4.170 0.000 0.000 0.245 75 I C 2.604 178.656 176.117 -0.109 0.000 1.100 75 I CA 1.151 62.420 61.300 -0.051 0.000 1.374 75 I CB -0.703 37.202 38.000 -0.158 0.000 1.057 75 I HN 0.360 nan 8.210 nan 0.000 0.413 76 A N 0.452 123.132 122.820 -0.233 0.000 1.908 76 A HA -0.210 4.110 4.320 0.000 0.000 0.218 76 A C 2.386 179.864 177.584 -0.178 0.000 1.181 76 A CA 2.521 54.436 52.037 -0.203 0.000 0.627 76 A CB -1.087 17.761 19.000 -0.253 0.000 0.818 76 A HN 0.395 nan 8.150 nan 0.000 0.445 77 T N -0.489 113.924 114.554 -0.234 0.000 2.737 77 T HA -0.098 4.252 4.350 0.000 0.000 0.265 77 T C 1.889 176.537 174.700 -0.087 0.000 1.038 77 T CA 1.484 63.501 62.100 -0.139 0.000 1.144 77 T CB -0.434 68.388 68.868 -0.076 0.000 0.866 77 T HN 0.144 nan 8.240 nan 0.000 0.434 78 V N 2.692 122.562 119.914 -0.073 0.000 2.295 78 V HA -0.191 3.929 4.120 0.000 0.000 0.246 78 V C 2.453 178.526 176.094 -0.035 0.000 1.049 78 V CA 1.540 63.806 62.300 -0.058 0.000 1.024 78 V CB -0.579 31.206 31.823 -0.064 0.000 0.648 78 V HN 0.474 nan 8.190 nan 0.000 0.447 79 N N 0.428 119.119 118.700 -0.016 0.000 2.188 79 N HA -0.106 4.634 4.740 0.000 0.000 0.184 79 N C 1.904 177.386 175.510 -0.047 0.000 1.018 79 N CA 1.557 54.594 53.050 -0.022 0.000 0.858 79 N CB -0.423 38.049 38.487 -0.024 0.000 0.989 79 N HN 0.495 nan 8.380 nan 0.000 0.426 80 A N 1.173 123.952 122.820 -0.068 0.000 1.940 80 A HA -0.090 4.230 4.320 0.000 0.000 0.219 80 A C 2.286 179.817 177.584 -0.089 0.000 1.176 80 A CA 0.960 52.949 52.037 -0.081 0.000 0.631 80 A CB -0.511 18.429 19.000 -0.101 0.000 0.814 80 A HN 0.211 nan 8.150 nan 0.000 0.446 81 I N -0.322 120.194 120.570 -0.090 0.000 2.235 81 I HA -0.165 4.006 4.170 0.000 0.000 0.241 81 I C 2.806 178.909 176.117 -0.022 0.000 1.085 81 I CA 1.702 62.953 61.300 -0.082 0.000 1.378 81 I CB -0.605 37.365 38.000 -0.049 0.000 1.076 81 I HN 0.492 nan 8.210 nan 0.000 0.415 82 T N -1.810 112.726 114.554 -0.031 0.000 2.995 82 T HA -0.151 4.200 4.350 0.000 0.000 0.269 82 T C 1.716 176.396 174.700 -0.033 0.000 1.091 82 T CA 0.876 62.950 62.100 -0.042 0.000 1.128 82 T CB -0.316 68.515 68.868 -0.061 0.000 0.891 82 T HN 0.351 nan 8.240 nan 0.000 0.492 83 Q N 0.305 120.088 119.800 -0.027 0.000 2.364 83 Q HA 0.040 4.381 4.340 0.000 0.000 0.207 83 Q C 1.765 177.759 176.000 -0.010 0.000 0.970 83 Q CA 0.652 56.443 55.803 -0.021 0.000 0.888 83 Q CB 0.083 28.806 28.738 -0.025 0.000 0.951 83 Q HN 0.374 nan 8.270 nan 0.000 0.469 84 K N -1.061 119.336 120.400 -0.004 0.000 2.404 84 K HA 0.108 4.429 4.320 0.000 0.000 0.194 84 K C 1.045 177.671 176.600 0.043 0.000 1.023 84 K CA 0.783 57.081 56.287 0.019 0.000 1.094 84 K CB 0.956 33.468 32.500 0.020 0.000 0.841 84 K HN 0.309 nan 8.250 nan 0.000 0.523 85 G N 0.827 109.642 108.800 0.024 0.000 2.175 85 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 85 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 85 G C 0.278 175.209 174.900 0.053 0.000 0.982 85 G CA 0.208 45.322 45.100 0.023 0.000 0.641 85 G HN 0.539 nan 8.290 nan 0.000 0.527 86 A N -0.652 122.232 122.820 0.106 0.000 2.264 86 A HA 0.810 5.130 4.320 0.000 0.000 0.304 86 A C -0.239 177.430 177.584 0.141 0.000 1.100 86 A CA -0.585 51.597 52.037 0.242 0.000 0.839 86 A CB 0.677 19.928 19.000 0.418 0.000 1.121 86 A HN 0.586 nan 8.150 nan 0.000 0.496 87 Y N -0.120 120.290 120.300 0.183 0.000 2.299 87 Y HA 0.472 5.022 4.550 0.000 0.000 0.326 87 Y C 0.750 176.664 175.900 0.023 0.000 1.164 87 Y CA 0.378 58.513 58.100 0.059 0.000 1.234 87 Y CB 1.364 39.802 38.460 -0.036 0.000 1.219 87 Y HN 0.744 nan 8.280 nan 0.000 0.497 88 A N 2.920 125.774 122.820 0.055 0.000 2.304 88 A HA 0.682 5.002 4.320 0.000 0.000 0.314 88 A C -1.360 176.143 177.584 -0.134 0.000 1.187 88 A CA -0.697 51.338 52.037 -0.004 0.000 0.810 88 A CB 0.460 19.421 19.000 -0.065 0.000 1.183 88 A HN 0.521 nan 8.150 nan 0.000 0.487 89 V N 3.626 123.486 119.914 -0.091 0.000 2.364 89 V HA 0.239 4.359 4.120 0.000 0.000 0.272 89 V C 0.078 176.180 176.094 0.014 0.000 1.036 89 V CA -0.486 61.726 62.300 -0.147 0.000 0.880 89 V CB 1.280 33.038 31.823 -0.109 0.000 0.991 89 V HN 0.594 nan 8.190 nan 0.000 0.460 90 V N 4.481 124.411 119.914 0.028 0.000 2.389 90 V HA 0.252 4.372 4.120 0.000 0.000 0.264 90 V C -0.032 176.364 176.094 0.502 0.000 1.049 90 V CA -0.153 62.313 62.300 0.275 0.000 0.932 90 V CB 1.253 33.216 31.823 0.232 0.000 1.011 90 V HN 1.001 nan 8.190 nan 0.000 0.475 91 D N 7.366 128.073 120.400 0.512 0.000 2.461 91 D HA 0.399 5.039 4.640 0.000 0.000 0.240 91 D C -2.832 173.402 176.300 -0.109 0.000 1.094 91 D CA -2.180 52.016 54.000 0.327 0.000 0.868 91 D CB 2.223 43.217 40.800 0.324 0.000 1.062 91 D HN 0.239 nan 8.370 nan 0.000 0.530 92 P HA 0.114 nan 4.420 nan 0.000 0.273 92 P C -0.705 176.427 177.300 -0.280 0.000 1.319 92 P CA -0.246 62.429 63.100 -0.709 0.000 0.885 92 P CB 0.022 31.622 31.700 -0.166 0.000 1.015 93 H N 2.840 121.685 119.070 -0.375 0.000 3.268 93 H HA 0.163 4.719 4.556 0.001 0.000 0.213 93 H C 0.434 175.599 175.328 -0.271 0.000 1.858 93 H CA 0.507 56.405 56.048 -0.250 0.000 1.386 93 H CB -0.977 28.737 29.762 -0.080 0.000 1.734 93 H HN 0.229 nan 8.280 nan 0.000 0.612 94 N N 0.302 118.805 118.700 -0.329 0.000 2.184 94 N HA 0.021 4.761 4.740 0.000 0.000 0.206 94 N C -0.642 174.830 175.510 -0.064 0.000 1.151 94 N CA -0.090 52.872 53.050 -0.147 0.000 0.878 94 N CB 0.302 38.729 38.487 -0.099 0.000 1.014 94 N HN 0.368 nan 8.380 nan 0.000 0.512 95 Y N -0.386 119.779 120.300 -0.225 0.000 3.825 95 Y HA -0.248 4.302 4.550 -0.000 0.000 0.221 95 Y C 1.405 177.112 175.900 -0.322 0.000 1.195 95 Y CA 0.550 58.515 58.100 -0.224 0.000 1.699 95 Y CB -2.149 36.300 38.460 -0.017 0.000 1.531 95 Y HN 0.173 nan 8.280 nan 0.000 0.640 96 G N -0.228 108.375 108.800 -0.330 0.000 2.179 96 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 96 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 96 G C 0.170 174.988 174.900 -0.136 0.000 1.010 96 G CA 0.404 45.367 45.100 -0.228 0.000 0.736 96 G HN 0.582 nan 8.290 nan 0.000 0.513 97 R N -1.472 118.982 120.500 -0.077 0.000 2.750 97 R HA 0.645 4.985 4.340 0.000 0.000 0.281 97 R C -1.398 174.937 176.300 0.059 0.000 0.972 97 R CA -0.966 55.126 56.100 -0.014 0.000 0.912 97 R CB 1.735 32.029 30.300 -0.010 0.000 1.187 97 R HN 0.185 nan 8.270 nan 0.000 0.464 98 Y N 1.763 122.024 120.300 -0.065 0.000 2.326 98 Y HA 0.203 4.752 4.550 -0.001 0.000 0.329 98 Y C -0.941 174.996 175.900 0.062 0.000 0.973 98 Y CA -1.060 57.001 58.100 -0.065 0.000 1.162 98 Y CB 0.668 39.115 38.460 -0.023 0.000 1.147 98 Y HN 0.691 nan 8.280 nan 0.000 0.456 99 Y N 4.354 124.454 120.300 -0.334 0.000 3.389 99 Y HA -0.373 4.177 4.550 0.002 0.000 0.213 99 Y C 0.890 176.728 175.900 -0.102 0.000 1.272 99 Y CA 1.194 59.141 58.100 -0.255 0.000 1.444 99 Y CB -1.898 36.378 38.460 -0.305 0.000 1.445 99 Y HN 0.893 nan 8.280 nan 0.000 0.583 100 N N -1.506 117.200 118.700 0.010 0.000 2.708 100 N HA -0.196 4.544 4.740 0.000 0.000 0.251 100 N C -0.892 174.635 175.510 0.029 0.000 1.123 100 N CA 1.261 54.324 53.050 0.021 0.000 0.739 100 N CB -0.409 38.090 38.487 0.020 0.000 1.113 100 N HN 0.381 nan 8.380 nan 0.000 0.561 101 S N -0.008 115.723 115.700 0.051 0.000 2.500 101 S HA 0.507 4.977 4.470 0.000 0.000 0.301 101 S C 0.246 174.860 174.600 0.023 0.000 1.092 101 S CA -0.743 57.481 58.200 0.039 0.000 1.030 101 S CB 1.606 64.846 63.200 0.067 0.000 1.031 101 S HN 0.199 nan 8.310 nan 0.000 0.483 102 I N 2.665 123.222 120.570 -0.022 0.000 2.775 102 I HA -0.000 4.170 4.170 0.000 0.000 0.290 102 I C 0.032 176.124 176.117 -0.041 0.000 1.203 102 I CA 0.349 61.615 61.300 -0.057 0.000 1.433 102 I CB 0.190 38.141 38.000 -0.082 0.000 1.354 102 I HN 0.516 nan 8.210 nan 0.000 0.579 103 I N 6.481 127.002 120.570 -0.081 0.000 2.389 103 I HA -0.035 4.135 4.170 0.000 0.000 0.295 103 I C 1.192 177.243 176.117 -0.111 0.000 1.117 103 I CA 0.346 61.580 61.300 -0.111 0.000 1.317 103 I CB 0.346 38.186 38.000 -0.266 0.000 1.431 103 I HN 0.699 nan 8.210 nan 0.000 0.521 104 S N 2.009 117.674 115.700 -0.058 0.000 2.540 104 S HA 0.071 4.542 4.470 0.000 0.000 0.218 104 S C 0.705 175.290 174.600 -0.025 0.000 0.977 104 S CA -0.471 57.701 58.200 -0.047 0.000 0.918 104 S CB 0.339 63.522 63.200 -0.029 0.000 0.806 104 S HN 0.524 nan 8.310 nan 0.000 0.496 105 S N 2.522 118.216 115.700 -0.010 0.000 2.532 105 S HA 0.507 4.977 4.470 0.000 0.000 0.318 105 S C -2.184 172.458 174.600 0.071 0.000 1.083 105 S CA -1.609 56.607 58.200 0.027 0.000 1.131 105 S CB 1.077 64.298 63.200 0.036 0.000 0.973 105 S HN 0.011 nan 8.310 nan 0.000 0.468 106 P HA -0.122 nan 4.420 nan 0.000 0.218 106 P C 1.686 179.100 177.300 0.190 0.000 1.148 106 P CA 1.071 64.263 63.100 0.152 0.000 0.822 106 P CB 0.061 31.821 31.700 0.101 0.000 0.784 107 S N -0.978 114.796 115.700 0.123 0.000 2.368 107 S HA -0.179 4.291 4.470 0.000 0.000 0.225 107 S C 1.688 176.365 174.600 0.128 0.000 1.030 107 S CA 1.510 59.776 58.200 0.109 0.000 0.999 107 S CB -1.299 61.943 63.200 0.071 0.000 0.844 107 S HN 0.059 nan 8.310 nan 0.000 0.459 108 D N 0.557 121.034 120.400 0.128 0.000 2.149 108 D HA 0.055 4.695 4.640 0.000 0.000 0.201 108 D C 1.476 177.900 176.300 0.207 0.000 0.972 108 D CA 0.623 54.695 54.000 0.121 0.000 0.835 108 D CB -0.474 40.367 40.800 0.068 0.000 0.966 108 D HN 0.431 nan 8.370 nan 0.000 0.476 109 F N 1.540 121.536 119.950 0.077 0.000 2.186 109 F HA -0.097 4.430 4.527 0.000 0.000 0.299 109 F C 2.378 178.362 175.800 0.307 0.000 1.090 109 F CA 1.175 59.273 58.000 0.163 0.000 1.307 109 F CB -0.222 38.878 39.000 0.167 0.000 1.019 109 F HN -0.098 nan 8.300 nan 0.000 0.489 110 Q N -0.670 119.292 119.800 0.272 0.000 2.119 110 Q HA -0.164 4.177 4.340 0.000 0.000 0.201 110 Q C 1.904 177.975 176.000 0.118 0.000 0.972 110 Q CA 2.138 58.041 55.803 0.166 0.000 0.847 110 Q CB -0.213 28.606 28.738 0.135 0.000 0.903 110 Q HN 0.335 nan 8.270 nan 0.000 0.433 111 T N 0.646 115.267 114.554 0.111 0.000 2.777 111 T HA -0.146 4.204 4.350 0.000 0.000 0.266 111 T C 1.224 175.945 174.700 0.036 0.000 1.040 111 T CA 1.236 63.375 62.100 0.065 0.000 1.141 111 T CB -0.426 68.483 68.868 0.067 0.000 0.868 111 T HN 0.413 nan 8.240 nan 0.000 0.444 112 F N 0.162 120.054 119.950 -0.097 0.000 2.126 112 F HA -0.097 4.430 4.527 0.001 0.000 0.299 112 F C 1.861 177.478 175.800 -0.305 0.000 1.096 112 F CA 1.105 58.976 58.000 -0.214 0.000 1.255 112 F CB -0.498 38.325 39.000 -0.295 0.000 0.997 112 F HN 0.199 nan 8.300 nan 0.000 0.479 113 W N 1.110 122.241 121.300 -0.282 0.000 2.436 113 W HA -0.075 4.585 4.660 -0.001 0.000 0.284 113 W C 2.644 178.948 176.519 -0.358 0.000 1.225 113 W CA 1.237 58.336 57.345 -0.409 0.000 1.271 113 W CB -0.225 29.031 29.460 -0.340 0.000 1.114 113 W HN -0.050 nan 8.180 nan 0.000 0.559 114 K N -0.279 120.101 120.400 -0.033 0.000 2.057 114 K HA -0.145 4.175 4.320 0.000 0.000 0.206 114 K C 1.797 178.325 176.600 -0.120 0.000 1.050 114 K CA 1.835 58.087 56.287 -0.059 0.000 0.935 114 K CB -0.343 32.138 32.500 -0.032 0.000 0.715 114 K HN -0.043 nan 8.250 nan 0.000 0.439 115 T N 0.844 115.286 114.554 -0.186 0.000 2.684 115 T HA -0.123 4.227 4.350 0.000 0.000 0.267 115 T C 1.866 176.411 174.700 -0.258 0.000 1.036 115 T CA 1.591 63.564 62.100 -0.212 0.000 1.148 115 T CB -0.148 68.580 68.868 -0.234 0.000 0.863 115 T HN 0.010 nan 8.240 nan 0.000 0.436 116 V N 1.665 121.328 119.914 -0.419 0.000 2.307 116 V HA -0.124 3.997 4.120 0.000 0.000 0.245 116 V C 2.893 178.990 176.094 0.006 0.000 1.045 116 V CA 1.627 63.750 62.300 -0.296 0.000 1.024 116 V CB -1.221 30.238 31.823 -0.606 0.000 0.651 116 V HN 0.522 nan 8.190 nan 0.000 0.449 117 A N -0.346 122.435 122.820 -0.065 0.000 1.972 117 A HA -0.201 4.119 4.320 0.000 0.000 0.219 117 A C 2.437 180.051 177.584 0.051 0.000 1.169 117 A CA 2.093 54.071 52.037 -0.099 0.000 0.635 117 A CB -0.639 18.154 19.000 -0.345 0.000 0.810 117 A HN 0.507 nan 8.150 nan 0.000 0.446 118 S N -0.118 115.561 115.700 -0.034 0.000 2.419 118 S HA -0.127 4.343 4.470 0.000 0.000 0.233 118 S C 1.879 176.424 174.600 -0.092 0.000 1.016 118 S CA 1.186 59.357 58.200 -0.048 0.000 0.974 118 S CB -0.195 62.961 63.200 -0.075 0.000 0.786 118 S HN 0.631 nan 8.310 nan 0.000 0.492 119 Q N -0.416 119.276 119.800 -0.180 0.000 2.378 119 Q HA 0.138 4.478 4.340 0.000 0.000 0.205 119 Q C 0.279 175.865 176.000 -0.690 0.000 0.954 119 Q CA 0.786 56.295 55.803 -0.489 0.000 0.901 119 Q CB -0.101 28.190 28.738 -0.746 0.000 0.981 119 Q HN 0.642 nan 8.270 nan 0.000 0.483 120 F N -1.371 118.643 119.950 0.106 0.000 2.817 120 F HA 0.409 4.936 4.527 -0.000 0.000 0.319 120 F C 1.501 177.404 175.800 0.171 0.000 1.136 120 F CA -0.283 57.799 58.000 0.136 0.000 1.177 120 F CB -0.089 39.029 39.000 0.197 0.000 1.088 120 F HN -0.099 nan 8.300 nan 0.000 0.520 121 A N 0.312 123.280 122.820 0.247 0.000 1.986 121 A HA -0.231 4.090 4.320 0.000 0.000 0.220 121 A C 2.197 179.868 177.584 0.145 0.000 1.171 121 A CA 2.382 54.536 52.037 0.194 0.000 0.640 121 A CB -0.796 18.260 19.000 0.094 0.000 0.811 121 A HN 0.356 nan 8.150 nan 0.000 0.451 122 S N -1.286 114.477 115.700 0.105 0.000 2.577 122 S HA 0.133 4.604 4.470 0.000 0.000 0.219 122 S C 0.281 174.924 174.600 0.071 0.000 0.962 122 S CA -0.178 58.064 58.200 0.071 0.000 0.921 122 S CB -0.277 62.945 63.200 0.038 0.000 0.789 122 S HN 0.401 nan 8.310 nan 0.000 0.497 123 N N 3.111 121.874 118.700 0.105 0.000 2.501 123 N HA 0.341 5.081 4.740 0.000 0.000 0.245 123 N C -1.871 173.660 175.510 0.035 0.000 0.974 123 N CA -2.203 50.889 53.050 0.070 0.000 0.941 123 N CB 1.809 40.362 38.487 0.111 0.000 1.122 123 N HN 0.069 nan 8.380 nan 0.000 0.507 124 P HA -0.048 nan 4.420 nan 0.000 0.230 124 P C 0.852 178.149 177.300 -0.005 0.000 1.158 124 P CA 0.731 63.845 63.100 0.023 0.000 0.769 124 P CB 0.559 32.278 31.700 0.030 0.000 0.807 125 L N -0.843 120.311 121.223 -0.114 0.000 2.592 125 L HA 0.150 4.490 4.340 0.000 0.000 0.227 125 L C 0.722 177.497 176.870 -0.159 0.000 1.127 125 L CA -0.191 54.474 54.840 -0.291 0.000 0.884 125 L CB 0.226 42.051 42.059 -0.389 0.000 1.065 125 L HN -0.248 nan 8.230 nan 0.000 0.457 126 V N 1.268 121.077 119.914 -0.176 0.000 2.509 126 V HA 0.309 4.430 4.120 0.000 0.000 0.284 126 V C 0.148 175.939 176.094 -0.505 0.000 1.047 126 V CA -0.246 61.832 62.300 -0.370 0.000 0.952 126 V CB 2.178 33.699 31.823 -0.503 0.000 0.988 126 V HN 0.043 nan 8.190 nan 0.000 0.469 127 I N 4.556 124.782 120.570 -0.574 0.000 2.465 127 I HA 0.455 4.625 4.170 0.000 0.000 0.291 127 I C -1.032 174.690 176.117 -0.660 0.000 1.014 127 I CA -0.364 60.550 61.300 -0.644 0.000 1.093 127 I CB 1.809 39.320 38.000 -0.816 0.000 1.267 127 I HN 0.398 nan 8.210 nan 0.000 0.431 128 F N 3.629 123.468 119.950 -0.185 0.000 2.410 128 F HA 0.315 4.843 4.527 0.001 0.000 0.349 128 F C 0.411 176.144 175.800 -0.112 0.000 1.117 128 F CA -0.661 57.284 58.000 -0.091 0.000 1.104 128 F CB 0.698 39.572 39.000 -0.210 0.000 1.122 128 F HN 0.327 nan 8.300 nan 0.000 0.483 129 D N 1.948 122.516 120.400 0.281 0.000 2.392 129 D HA 0.103 4.743 4.640 0.000 0.000 0.228 129 D C 1.232 177.766 176.300 0.390 0.000 1.074 129 D CA -0.040 54.145 54.000 0.308 0.000 0.838 129 D CB 1.596 42.605 40.800 0.349 0.000 1.067 129 D HN 0.705 nan 8.370 nan 0.000 0.511 130 T N 1.562 116.261 114.554 0.241 0.000 2.665 130 T HA -0.150 4.200 4.350 0.000 0.000 0.268 130 T C 0.838 175.963 174.700 0.707 0.000 1.035 130 T CA 0.791 63.105 62.100 0.357 0.000 1.151 130 T CB 0.120 69.185 68.868 0.329 0.000 0.862 130 T HN 0.498 nan 8.240 nan 0.000 0.438 131 N N 0.206 119.131 118.700 0.375 0.000 3.340 131 N HA 0.123 4.863 4.740 0.000 0.000 0.234 131 N C -2.269 173.107 175.510 -0.224 0.000 1.196 131 N CA -0.602 52.469 53.050 0.034 0.000 0.958 131 N CB 1.522 39.855 38.487 -0.256 0.000 1.608 131 N HN 0.272 nan 8.380 nan 0.000 0.515 132 N N 1.528 120.037 118.700 -0.319 0.000 2.442 132 N HA 0.056 4.796 4.740 0.000 0.000 0.265 132 N C -0.880 174.301 175.510 -0.548 0.000 1.138 132 N CA 0.492 53.304 53.050 -0.397 0.000 0.956 132 N CB 0.241 38.311 38.487 -0.696 0.000 1.067 132 N HN 0.429 nan 8.380 nan 0.000 0.474 133 E N 1.727 121.770 120.200 -0.262 0.000 2.332 133 E HA -0.306 4.044 4.350 0.000 0.000 0.162 133 E C -0.818 175.738 176.600 -0.073 0.000 1.637 133 E CA 0.438 56.806 56.400 -0.054 0.000 0.654 133 E CB -1.249 28.612 29.700 0.269 0.000 1.072 133 E HN 0.524 nan 8.360 nan 0.000 0.336 134 Y N 1.004 121.256 120.300 -0.081 0.000 2.578 134 Y HA 0.216 4.765 4.550 -0.000 0.000 0.339 134 Y C 1.234 176.972 175.900 -0.271 0.000 1.231 134 Y CA 1.075 59.074 58.100 -0.169 0.000 1.461 134 Y CB 0.528 38.892 38.460 -0.160 0.000 1.323 134 Y HN 0.452 nan 8.280 nan 0.000 0.590 135 H N -1.927 116.947 119.070 -0.327 0.000 3.037 135 H HA 0.289 4.846 4.556 0.002 0.000 0.336 135 H C -1.267 173.846 175.328 -0.359 0.000 1.323 135 H CA -1.341 54.355 56.048 -0.586 0.000 1.159 135 H CB 0.946 29.781 29.762 -1.544 0.000 1.882 135 H HN 0.562 nan 8.280 nan 0.000 0.535 136 D N 1.568 121.857 120.400 -0.185 0.000 2.704 136 D HA -0.184 4.456 4.640 0.000 0.000 0.232 136 D C -0.288 175.904 176.300 -0.180 0.000 1.183 136 D CA 1.662 55.591 54.000 -0.118 0.000 0.647 136 D CB -0.941 39.862 40.800 0.005 0.000 1.013 136 D HN 0.728 nan 8.370 nan 0.000 0.415 137 M N -2.337 117.161 119.600 -0.169 0.000 2.644 137 M HA 0.349 4.830 4.480 0.000 0.000 0.273 137 M C -0.615 175.607 176.300 -0.129 0.000 1.253 137 M CA -1.037 54.172 55.300 -0.151 0.000 0.852 137 M CB 2.358 34.854 32.600 -0.173 0.000 1.708 137 M HN -0.219 nan 8.290 nan 0.000 0.471 138 D N 1.708 122.040 120.400 -0.113 0.000 2.493 138 D HA -0.056 4.585 4.640 0.000 0.000 0.240 138 D C 0.388 176.611 176.300 -0.128 0.000 1.142 138 D CA 0.647 54.584 54.000 -0.104 0.000 0.872 138 D CB 1.414 42.163 40.800 -0.086 0.000 1.173 138 D HN 0.775 nan 8.370 nan 0.000 0.467 139 Q N 2.234 121.960 119.800 -0.124 0.000 2.170 139 Q HA -0.114 4.226 4.340 0.000 0.000 0.203 139 Q C 1.709 177.627 176.000 -0.136 0.000 0.976 139 Q CA 1.731 57.446 55.803 -0.147 0.000 0.858 139 Q CB -0.172 28.484 28.738 -0.137 0.000 0.907 139 Q HN 0.553 nan 8.270 nan 0.000 0.433 140 T N 0.581 115.074 114.554 -0.103 0.000 2.904 140 T HA -0.081 4.269 4.350 0.000 0.000 0.267 140 T C 1.508 176.151 174.700 -0.096 0.000 1.059 140 T CA 0.958 63.008 62.100 -0.083 0.000 1.137 140 T CB -0.236 68.597 68.868 -0.058 0.000 0.879 140 T HN 0.243 nan 8.240 nan 0.000 0.467 141 L N 1.459 122.616 121.223 -0.111 0.000 2.046 141 L HA -0.002 4.339 4.340 0.000 0.000 0.208 141 L C 2.378 179.137 176.870 -0.186 0.000 1.077 141 L CA 1.478 56.245 54.840 -0.122 0.000 0.747 141 L CB -0.773 41.215 42.059 -0.118 0.000 0.896 141 L HN 0.051 nan 8.230 nan 0.000 0.432 142 V N -0.364 119.398 119.914 -0.253 0.000 2.332 142 V HA -0.283 3.837 4.120 0.000 0.000 0.248 142 V C 2.523 178.407 176.094 -0.350 0.000 1.055 142 V CA 1.812 63.847 62.300 -0.443 0.000 1.038 142 V CB -0.726 30.818 31.823 -0.466 0.000 0.651 142 V HN 0.542 nan 8.190 nan 0.000 0.450 143 L N 0.861 121.963 121.223 -0.202 0.000 2.017 143 L HA -0.148 4.192 4.340 0.000 0.000 0.208 143 L C 2.198 179.030 176.870 -0.064 0.000 1.073 143 L CA 2.037 56.813 54.840 -0.107 0.000 0.745 143 L CB -0.951 41.073 42.059 -0.058 0.000 0.894 143 L HN 0.307 nan 8.230 nan 0.000 0.432 144 N N -0.377 118.287 118.700 -0.060 0.000 2.223 144 N HA -0.150 4.590 4.740 0.000 0.000 0.185 144 N C 1.907 177.435 175.510 0.029 0.000 1.016 144 N CA 1.598 54.641 53.050 -0.012 0.000 0.863 144 N CB -0.364 38.114 38.487 -0.014 0.000 0.983 144 N HN 0.400 nan 8.380 nan 0.000 0.429 145 L N 0.712 121.922 121.223 -0.022 0.000 2.056 145 L HA -0.066 4.274 4.340 0.000 0.000 0.207 145 L C 1.957 178.992 176.870 0.274 0.000 1.078 145 L CA 0.792 55.682 54.840 0.084 0.000 0.749 145 L CB -0.343 41.611 42.059 -0.174 0.000 0.901 145 L HN 0.173 nan 8.230 nan 0.000 0.433 146 N N -0.163 118.590 118.700 0.089 0.000 2.120 146 N HA -0.231 4.510 4.740 0.000 0.000 0.188 146 N C 1.902 177.461 175.510 0.082 0.000 1.024 146 N CA 1.223 54.343 53.050 0.117 0.000 0.852 146 N CB -0.036 38.465 38.487 0.022 0.000 1.003 146 N HN 0.274 nan 8.380 nan 0.000 0.424 147 Q N 1.143 120.981 119.800 0.064 0.000 2.119 147 Q HA 0.058 4.399 4.340 0.000 0.000 0.201 147 Q C 1.835 177.873 176.000 0.062 0.000 0.972 147 Q CA 1.587 57.419 55.803 0.049 0.000 0.847 147 Q CB -0.403 28.361 28.738 0.043 0.000 0.903 147 Q HN 0.326 nan 8.270 nan 0.000 0.433 148 A N 0.167 123.063 122.820 0.127 0.000 1.933 148 A HA -0.065 4.255 4.320 0.000 0.000 0.218 148 A C 2.261 179.907 177.584 0.104 0.000 1.175 148 A CA 1.824 53.956 52.037 0.158 0.000 0.628 148 A CB -1.097 18.072 19.000 0.282 0.000 0.814 148 A HN 0.501 nan 8.150 nan 0.000 0.444 149 A N 0.022 122.882 122.820 0.068 0.000 1.877 149 A HA -0.069 4.251 4.320 0.000 0.000 0.216 149 A C 2.122 179.515 177.584 -0.319 0.000 1.186 149 A CA 1.482 53.343 52.037 -0.292 0.000 0.620 149 A CB -0.602 18.071 19.000 -0.545 0.000 0.822 149 A HN 0.492 nan 8.150 nan 0.000 0.443 150 I N 0.026 120.487 120.570 -0.181 0.000 2.163 150 I HA -0.268 3.902 4.170 0.000 0.000 0.243 150 I C 1.923 177.987 176.117 -0.089 0.000 1.085 150 I CA 1.647 62.864 61.300 -0.137 0.000 1.347 150 I CB -0.557 37.407 38.000 -0.060 0.000 1.044 150 I HN 0.253 nan 8.210 nan 0.000 0.408 151 D N 0.982 121.359 120.400 -0.039 0.000 2.123 151 D HA -0.145 4.496 4.640 0.000 0.000 0.196 151 D C 2.180 178.468 176.300 -0.021 0.000 0.992 151 D CA 1.615 55.607 54.000 -0.014 0.000 0.833 151 D CB -0.650 40.159 40.800 0.015 0.000 0.954 151 D HN 0.414 nan 8.370 nan 0.000 0.455 152 G N 0.696 109.485 108.800 -0.018 0.000 2.421 152 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 152 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 152 G C 1.813 176.683 174.900 -0.051 0.000 1.171 152 G CA 0.394 45.493 45.100 -0.001 0.000 0.775 152 G HN 0.261 nan 8.290 nan 0.000 0.543 153 I N 0.295 120.785 120.570 -0.133 0.000 2.163 153 I HA -0.162 4.008 4.170 0.000 0.000 0.243 153 I C 2.935 178.980 176.117 -0.121 0.000 1.085 153 I CA 0.946 62.108 61.300 -0.230 0.000 1.347 153 I CB -0.119 37.636 38.000 -0.407 0.000 1.044 153 I HN 0.003 nan 8.210 nan 0.000 0.408 154 R N 0.706 121.162 120.500 -0.074 0.000 2.115 154 R HA -0.079 4.261 4.340 0.000 0.000 0.230 154 R C 2.442 178.731 176.300 -0.018 0.000 1.111 154 R CA 1.561 57.645 56.100 -0.028 0.000 0.976 154 R CB -1.244 29.046 30.300 -0.016 0.000 0.870 154 R HN 0.510 nan 8.270 nan 0.000 0.445 155 S N 0.399 116.086 115.700 -0.022 0.000 2.447 155 S HA 0.008 4.478 4.470 0.000 0.000 0.233 155 S C 1.904 176.496 174.600 -0.013 0.000 1.006 155 S CA 0.873 59.066 58.200 -0.011 0.000 0.957 155 S CB -0.003 63.193 63.200 -0.007 0.000 0.773 155 S HN 0.291 nan 8.310 nan 0.000 0.507 156 A N 0.598 123.404 122.820 -0.023 0.000 2.208 156 A HA 0.558 4.879 4.320 0.000 0.000 0.209 156 A C 1.766 179.349 177.584 -0.002 0.000 1.161 156 A CA 0.582 52.607 52.037 -0.021 0.000 0.782 156 A CB -1.028 17.948 19.000 -0.040 0.000 0.816 156 A HN 1.549 nan 8.150 nan 0.000 0.477 157 G N -2.158 106.645 108.800 0.006 0.000 2.157 157 G HA2 0.073 4.033 3.960 0.000 0.000 0.239 157 G HA3 0.073 4.033 3.960 0.000 0.000 0.239 157 G C 0.400 175.327 174.900 0.045 0.000 0.982 157 G CA 0.125 45.238 45.100 0.020 0.000 0.650 157 G HN 1.579 nan 8.290 nan 0.000 0.527 158 A N 1.154 124.010 122.820 0.059 0.000 3.015 158 A HA 0.675 4.996 4.320 0.000 0.000 0.293 158 A C 1.460 179.112 177.584 0.114 0.000 1.572 158 A CA 1.220 53.337 52.037 0.133 0.000 1.274 158 A CB -0.336 18.783 19.000 0.199 0.000 1.156 158 A HN 1.299 nan 8.150 nan 0.000 0.562 159 T N -2.452 112.148 114.554 0.077 0.000 3.040 159 T HA -0.005 4.345 4.350 0.000 0.000 0.250 159 T C 1.520 176.239 174.700 0.031 0.000 1.058 159 T CA 0.899 63.027 62.100 0.047 0.000 0.988 159 T CB -0.129 68.755 68.868 0.027 0.000 0.993 159 T HN 0.734 nan 8.240 nan 0.000 0.519 160 S N 0.095 115.821 115.700 0.043 0.000 2.503 160 S HA 0.207 4.678 4.470 0.000 0.000 0.215 160 S C 0.548 175.133 174.600 -0.026 0.000 1.003 160 S CA -0.541 57.661 58.200 0.004 0.000 0.910 160 S CB -0.277 62.938 63.200 0.025 0.000 0.790 160 S HN 0.437 nan 8.310 nan 0.000 0.514 161 Q N 1.022 120.849 119.800 0.045 0.000 2.340 161 Q HA 0.455 4.795 4.340 0.000 0.000 0.249 161 Q C -1.060 174.954 176.000 0.023 0.000 0.957 161 Q CA -0.224 55.605 55.803 0.044 0.000 0.882 161 Q CB 0.263 29.041 28.738 0.067 0.000 1.235 161 Q HN 0.457 nan 8.270 nan 0.000 0.439 162 Y N 0.932 121.277 120.300 0.075 0.000 2.326 162 Y HA 0.301 4.851 4.550 0.000 0.000 0.333 162 Y C 0.149 176.057 175.900 0.012 0.000 1.240 162 Y CA -0.019 58.138 58.100 0.096 0.000 1.365 162 Y CB 0.638 39.187 38.460 0.148 0.000 1.289 162 Y HN 0.431 nan 8.280 nan 0.000 0.548 163 I N 3.492 124.223 120.570 0.269 0.000 2.418 163 I HA 0.198 4.369 4.170 0.000 0.000 0.287 163 I C -1.253 175.056 176.117 0.320 0.000 1.008 163 I CA -0.712 60.694 61.300 0.176 0.000 1.104 163 I CB 1.045 39.099 38.000 0.089 0.000 1.264 163 I HN 0.309 nan 8.210 nan 0.000 0.438 164 F N 6.276 126.246 119.950 0.033 0.000 2.404 164 F HA 0.351 4.878 4.527 0.000 0.000 0.358 164 F C 0.424 176.241 175.800 0.028 0.000 1.120 164 F CA -1.078 56.933 58.000 0.019 0.000 1.144 164 F CB 1.329 40.346 39.000 0.028 0.000 1.133 164 F HN 0.087 nan 8.300 nan 0.000 0.495 165 V N 1.111 121.109 119.914 0.141 0.000 2.612 165 V HA 0.656 4.776 4.120 0.000 0.000 0.301 165 V C -0.312 175.912 176.094 0.216 0.000 1.046 165 V CA -0.738 61.636 62.300 0.122 0.000 0.946 165 V CB 1.858 33.658 31.823 -0.037 0.000 1.003 165 V HN 0.698 nan 8.190 nan 0.000 0.459 166 E N 1.985 122.382 120.200 0.329 0.000 2.256 166 E HA 0.671 5.022 4.350 0.000 0.000 0.267 166 E C -0.061 176.774 176.600 0.391 0.000 0.892 166 E CA -0.573 56.054 56.400 0.379 0.000 0.775 166 E CB 2.434 32.320 29.700 0.310 0.000 1.207 166 E HN 1.040 nan 8.360 nan 0.000 0.420 167 G N 1.115 110.135 108.800 0.367 0.000 2.613 167 G HA2 0.151 4.111 3.960 0.000 0.000 0.303 167 G HA3 0.151 4.111 3.960 0.000 0.000 0.303 167 G C 0.008 174.923 174.900 0.025 0.000 1.312 167 G CA -0.344 44.770 45.100 0.023 0.000 1.036 167 G HN 0.348 nan 8.290 nan 0.000 0.513 168 N N -1.033 117.568 118.700 -0.166 0.000 2.285 168 N HA 0.098 4.838 4.740 0.000 0.000 0.262 168 N C 0.750 176.222 175.510 -0.062 0.000 1.299 168 N CA 0.496 53.477 53.050 -0.116 0.000 0.930 168 N CB 0.597 38.967 38.487 -0.194 0.000 1.157 168 N HN 0.399 nan 8.380 nan 0.000 0.532 169 S N -0.493 115.173 115.700 -0.057 0.000 3.682 169 S HA -0.181 4.289 4.470 0.000 0.000 0.354 169 S C -0.625 174.183 174.600 0.346 0.000 1.034 169 S CA 1.026 59.284 58.200 0.096 0.000 1.084 169 S CB -1.814 61.420 63.200 0.056 0.000 0.903 169 S HN 0.667 nan 8.310 nan 0.000 0.470 170 W N -1.744 119.657 121.300 0.168 0.000 4.849 170 W HA -0.276 4.385 4.660 0.002 0.000 0.358 170 W C 0.960 177.557 176.519 0.129 0.000 1.331 170 W CA 0.679 58.128 57.345 0.172 0.000 0.844 170 W CB -2.810 26.752 29.460 0.170 0.000 2.434 170 W HN 0.734 nan 8.180 nan 0.000 1.458 171 T N -0.482 114.226 114.554 0.258 0.000 3.830 171 T HA -0.184 4.166 4.350 0.000 0.000 0.351 171 T C 1.048 175.958 174.700 0.350 0.000 0.758 171 T CA 1.245 63.504 62.100 0.264 0.000 1.857 171 T CB -1.092 67.836 68.868 0.099 0.000 1.864 171 T HN 1.067 nan 8.240 nan 0.000 0.772 172 G N -0.424 108.633 108.800 0.428 0.000 2.406 172 G HA2 0.523 4.483 3.960 0.000 0.000 0.251 172 G HA3 0.523 4.483 3.960 0.000 0.000 0.251 172 G C 1.108 176.335 174.900 0.544 0.000 1.271 172 G CA 0.069 45.485 45.100 0.527 0.000 0.859 172 G HN 0.634 nan 8.290 nan 0.000 0.540 173 A N 3.239 126.330 122.820 0.451 0.000 1.898 173 A HA -0.040 4.280 4.320 0.000 0.000 0.216 173 A C 1.955 179.813 177.584 0.456 0.000 1.181 173 A CA 1.788 54.050 52.037 0.377 0.000 0.620 173 A CB -0.579 18.549 19.000 0.214 0.000 0.819 173 A HN 1.027 nan 8.150 nan 0.000 0.442 174 W N 1.264 122.640 121.300 0.126 0.000 2.468 174 W HA -0.033 4.627 4.660 0.001 0.000 0.262 174 W C 0.892 177.472 176.519 0.101 0.000 1.241 174 W CA 1.846 59.249 57.345 0.097 0.000 1.232 174 W CB -1.905 27.591 29.460 0.061 0.000 1.124 174 W HN 0.458 nan 8.180 nan 0.000 0.597 175 T N -5.497 109.101 114.554 0.074 0.000 3.040 175 T HA 0.012 4.363 4.350 0.000 0.000 0.266 175 T C 1.343 176.027 174.700 -0.026 0.000 1.005 175 T CA -0.165 61.859 62.100 -0.127 0.000 0.906 175 T CB -0.912 67.775 68.868 -0.302 0.000 1.082 175 T HN 0.239 nan 8.240 nan 0.000 0.531 176 W N 2.862 124.115 121.300 -0.079 0.000 2.317 176 W HA -0.232 4.429 4.660 0.001 0.000 0.318 176 W C 1.427 177.742 176.519 -0.341 0.000 1.227 176 W CA 2.030 59.253 57.345 -0.204 0.000 1.269 176 W CB -0.860 28.468 29.460 -0.221 0.000 1.155 176 W HN 0.285 nan 8.180 nan 0.000 0.484 177 T N 0.537 115.063 114.554 -0.047 0.000 2.720 177 T HA -0.281 4.069 4.350 0.000 0.000 0.268 177 T C 1.647 176.258 174.700 -0.150 0.000 1.037 177 T CA 1.770 63.795 62.100 -0.126 0.000 1.144 177 T CB -0.626 68.295 68.868 0.088 0.000 0.864 177 T HN 0.295 nan 8.240 nan 0.000 0.444 178 N N 0.293 118.915 118.700 -0.130 0.000 2.373 178 N HA 0.011 4.751 4.740 0.000 0.000 0.181 178 N C 1.391 176.796 175.510 -0.175 0.000 1.082 178 N CA 0.317 53.298 53.050 -0.115 0.000 0.885 178 N CB 0.327 38.766 38.487 -0.080 0.000 0.977 178 N HN 0.224 nan 8.380 nan 0.000 0.462 179 V N 0.485 120.235 119.914 -0.274 0.000 2.690 179 V HA 0.125 4.245 4.120 0.000 0.000 0.240 179 V C 1.040 176.879 176.094 -0.426 0.000 1.078 179 V CA 0.652 62.771 62.300 -0.302 0.000 1.102 179 V CB 0.022 31.674 31.823 -0.284 0.000 0.800 179 V HN 0.224 nan 8.190 nan 0.000 0.479 180 N N 0.367 118.624 118.700 -0.739 0.000 2.279 180 N HA 0.024 4.764 4.740 0.000 0.000 0.226 180 N C 0.949 176.033 175.510 -0.711 0.000 1.126 180 N CA 0.232 52.711 53.050 -0.952 0.000 0.846 180 N CB 0.547 37.882 38.487 -1.920 0.000 1.050 180 N HN 0.457 nan 8.380 nan 0.000 0.502 181 D N 1.913 122.087 120.400 -0.377 0.000 2.158 181 D HA -0.187 4.454 4.640 0.000 0.000 0.197 181 D C 1.630 178.050 176.300 0.200 0.000 0.995 181 D CA 1.189 55.227 54.000 0.063 0.000 0.846 181 D CB 0.048 40.931 40.800 0.138 0.000 0.941 181 D HN 0.268 nan 8.370 nan 0.000 0.456 182 N N 0.059 118.780 118.700 0.035 0.000 2.520 182 N HA -0.176 4.565 4.740 0.000 0.000 0.185 182 N C 1.368 176.957 175.510 0.132 0.000 1.068 182 N CA 0.597 53.688 53.050 0.068 0.000 0.911 182 N CB -0.464 38.020 38.487 -0.006 0.000 0.961 182 N HN 0.282 nan 8.380 nan 0.000 0.446 183 M N 1.048 120.747 119.600 0.165 0.000 2.549 183 M HA -0.058 4.423 4.480 0.000 0.000 0.260 183 M C 1.642 178.271 176.300 0.549 0.000 1.076 183 M CA 0.891 56.390 55.300 0.332 0.000 1.090 183 M CB -0.554 32.286 32.600 0.399 0.000 1.418 183 M HN 0.439 nan 8.290 nan 0.000 0.486 184 K N -0.979 119.723 120.400 0.503 0.000 2.362 184 K HA 0.010 4.330 4.320 0.000 0.000 0.200 184 K C 1.443 178.185 176.600 0.237 0.000 1.046 184 K CA 1.142 57.636 56.287 0.344 0.000 0.952 184 K CB -0.304 32.270 32.500 0.123 0.000 0.753 184 K HN 0.046 nan 8.250 nan 0.000 0.466 185 S N 1.052 116.874 115.700 0.204 0.000 2.562 185 S HA 0.137 4.608 4.470 0.000 0.000 0.221 185 S C 0.606 175.284 174.600 0.130 0.000 0.975 185 S CA -0.144 58.134 58.200 0.131 0.000 0.918 185 S CB -0.250 63.005 63.200 0.091 0.000 0.772 185 S HN 0.198 nan 8.310 nan 0.000 0.531 186 L N 2.733 124.065 121.223 0.181 0.000 2.485 186 L HA 0.134 4.474 4.340 0.000 0.000 0.275 186 L C 0.854 177.789 176.870 0.110 0.000 1.207 186 L CA 0.000 54.920 54.840 0.132 0.000 0.855 186 L CB 0.218 42.358 42.059 0.134 0.000 1.114 186 L HN 0.180 nan 8.230 nan 0.000 0.485 187 T N -1.456 113.140 114.554 0.070 0.000 2.893 187 T HA 0.577 4.928 4.350 0.000 0.000 0.291 187 T C -1.054 173.670 174.700 0.040 0.000 1.028 187 T CA -0.896 61.238 62.100 0.057 0.000 0.995 187 T CB 2.396 71.291 68.868 0.045 0.000 1.051 187 T HN 0.518 nan 8.240 nan 0.000 0.470 188 D N 2.227 122.650 120.400 0.039 0.000 2.763 188 D HA 0.394 5.035 4.640 0.000 0.000 0.235 188 D C -1.661 174.654 176.300 0.025 0.000 1.334 188 D CA -2.156 51.860 54.000 0.027 0.000 0.950 188 D CB 2.145 42.964 40.800 0.032 0.000 1.433 188 D HN 0.273 nan 8.370 nan 0.000 0.580 189 P HA -0.079 nan 4.420 nan 0.000 0.221 189 P C 0.759 178.067 177.300 0.014 0.000 1.145 189 P CA 0.588 63.698 63.100 0.016 0.000 0.795 189 P CB 0.439 32.146 31.700 0.012 0.000 0.775 190 S N -0.832 114.875 115.700 0.012 0.000 2.558 190 S HA 0.004 4.474 4.470 0.000 0.000 0.217 190 S C 0.488 175.091 174.600 0.005 0.000 0.975 190 S CA 0.315 58.516 58.200 0.002 0.000 0.912 190 S CB -0.929 62.267 63.200 -0.007 0.000 0.776 190 S HN 0.179 nan 8.310 nan 0.000 0.526 191 D N 1.473 121.888 120.400 0.025 0.000 2.689 191 D HA -0.157 4.483 4.640 0.000 0.000 0.237 191 D C -0.123 176.215 176.300 0.062 0.000 1.148 191 D CA 0.755 54.783 54.000 0.046 0.000 0.656 191 D CB -1.051 39.773 40.800 0.040 0.000 1.050 191 D HN 0.338 nan 8.370 nan 0.000 0.426 192 K N 0.516 120.956 120.400 0.066 0.000 3.084 192 K HA 0.285 4.606 4.320 0.000 0.000 0.210 192 K C 0.122 176.873 176.600 0.251 0.000 1.137 192 K CA -0.480 55.878 56.287 0.118 0.000 1.010 192 K CB 0.623 33.049 32.500 -0.122 0.000 0.806 192 K HN 0.310 nan 8.250 nan 0.000 0.460 193 I N 2.128 122.808 120.570 0.184 0.000 2.395 193 I HA 0.213 4.383 4.170 0.000 0.000 0.289 193 I C -0.122 176.087 176.117 0.154 0.000 1.023 193 I CA -0.520 60.851 61.300 0.119 0.000 1.350 193 I CB 0.784 38.773 38.000 -0.020 0.000 1.409 193 I HN -0.028 nan 8.210 nan 0.000 0.507 194 I N 6.852 127.511 120.570 0.149 0.000 2.436 194 I HA 0.235 4.405 4.170 0.000 0.000 0.289 194 I C -0.649 175.413 176.117 -0.091 0.000 1.010 194 I CA -0.764 60.603 61.300 0.112 0.000 1.098 194 I CB 1.417 39.511 38.000 0.157 0.000 1.266 194 I HN 0.359 nan 8.210 nan 0.000 0.434 195 Y N 3.955 124.231 120.300 -0.039 0.000 2.486 195 Y HA 0.187 4.737 4.550 0.000 0.000 0.348 195 Y C 0.972 176.742 175.900 -0.216 0.000 1.000 195 Y CA -0.091 57.955 58.100 -0.089 0.000 1.253 195 Y CB 0.449 38.812 38.460 -0.162 0.000 1.140 195 Y HN 0.480 nan 8.280 nan 0.000 0.526 196 E N 5.166 125.328 120.200 -0.063 0.000 2.167 196 E HA 0.396 4.746 4.350 0.000 0.000 0.284 196 E C -0.990 175.617 176.600 0.011 0.000 1.016 196 E CA -0.348 55.998 56.400 -0.090 0.000 0.817 196 E CB 0.575 30.240 29.700 -0.058 0.000 1.080 196 E HN 0.652 nan 8.360 nan 0.000 0.397 197 M N 2.769 122.393 119.600 0.040 0.000 2.662 197 M HA 0.396 4.876 4.480 0.000 0.000 0.310 197 M C -0.692 175.750 176.300 0.236 0.000 1.204 197 M CA -0.676 54.683 55.300 0.098 0.000 0.891 197 M CB 2.303 34.942 32.600 0.066 0.000 1.732 197 M HN 0.528 nan 8.290 nan 0.000 0.467 198 H N 0.355 119.486 119.070 0.101 0.000 2.569 198 H HA 0.555 5.111 4.556 0.001 0.000 0.357 198 H C -1.203 174.081 175.328 -0.074 0.000 1.153 198 H CA -0.972 55.072 56.048 -0.007 0.000 1.193 198 H CB 2.153 31.970 29.762 0.091 0.000 1.602 198 H HN 0.368 nan 8.280 nan 0.000 0.523 199 Q N 2.344 122.023 119.800 -0.203 0.000 2.296 199 Q HA 0.261 4.601 4.340 0.000 0.000 0.254 199 Q C -2.047 173.612 176.000 -0.569 0.000 0.936 199 Q CA -0.475 55.146 55.803 -0.303 0.000 0.834 199 Q CB 0.814 29.394 28.738 -0.263 0.000 1.340 199 Q HN 0.490 nan 8.270 nan 0.000 0.428 200 Y N 2.513 122.631 120.300 -0.303 0.000 2.534 200 Y HA 0.438 4.988 4.550 0.000 0.000 0.329 200 Y C 0.728 176.408 175.900 -0.366 0.000 1.154 200 Y CA -0.723 57.181 58.100 -0.327 0.000 1.192 200 Y CB 1.429 39.711 38.460 -0.296 0.000 1.275 200 Y HN 0.606 nan 8.280 nan 0.000 0.491 201 L N 0.922 122.072 121.223 -0.122 0.000 2.728 201 L HA 0.191 4.531 4.340 0.000 0.000 0.238 201 L C -0.279 176.525 176.870 -0.111 0.000 1.143 201 L CA -0.279 54.470 54.840 -0.152 0.000 0.937 201 L CB -0.398 41.597 42.059 -0.107 0.000 1.225 201 L HN 0.609 nan 8.230 nan 0.000 0.507 202 D N -1.302 119.046 120.400 -0.086 0.000 2.451 202 D HA 0.024 4.664 4.640 0.000 0.000 0.259 202 D C 1.299 177.547 176.300 -0.087 0.000 1.201 202 D CA -0.271 53.694 54.000 -0.058 0.000 1.028 202 D CB 0.949 41.737 40.800 -0.021 0.000 1.095 202 D HN -0.169 nan 8.370 nan 0.000 0.539 203 S N -0.301 115.375 115.700 -0.040 0.000 2.401 203 S HA -0.280 4.190 4.470 0.000 0.000 0.236 203 S C 1.081 175.698 174.600 0.028 0.000 1.058 203 S CA 2.296 60.492 58.200 -0.007 0.000 1.151 203 S CB -0.747 62.456 63.200 0.006 0.000 1.049 203 S HN 0.727 nan 8.310 nan 0.000 0.432 204 D N -0.954 119.461 120.400 0.026 0.000 2.340 204 D HA 0.233 4.874 4.640 0.000 0.000 0.217 204 D C 1.170 177.544 176.300 0.125 0.000 1.081 204 D CA 0.872 54.950 54.000 0.129 0.000 0.842 204 D CB -0.733 40.103 40.800 0.060 0.000 0.934 204 D HN 0.636 nan 8.370 nan 0.000 0.511 205 G N 0.951 109.662 108.800 -0.149 0.000 2.179 205 G HA2 -0.370 3.591 3.960 0.000 0.000 0.257 205 G HA3 -0.370 3.591 3.960 0.000 0.000 0.257 205 G C 1.031 175.865 174.900 -0.110 0.000 1.010 205 G CA 0.950 45.869 45.100 -0.302 0.000 0.736 205 G HN 0.638 nan 8.290 nan 0.000 0.513 206 S N -0.878 114.721 115.700 -0.169 0.000 2.501 206 S HA 0.399 4.870 4.470 0.000 0.000 0.220 206 S C 2.056 176.333 174.600 -0.538 0.000 0.997 206 S CA 1.121 59.132 58.200 -0.314 0.000 0.919 206 S CB 0.170 63.201 63.200 -0.281 0.000 0.778 206 S HN 2.289 nan 8.310 nan 0.000 0.523 207 G N 1.557 110.077 108.800 -0.466 0.000 2.272 207 G HA2 -0.256 3.705 3.960 0.000 0.000 0.280 207 G HA3 -0.256 3.705 3.960 0.000 0.000 0.280 207 G C 0.477 175.245 174.900 -0.220 0.000 1.067 207 G CA 0.697 45.433 45.100 -0.606 0.000 0.902 207 G HN 1.093 nan 8.290 nan 0.000 0.500 208 T N -3.906 110.564 114.554 -0.139 0.000 3.003 208 T HA 0.598 4.948 4.350 0.000 0.000 0.261 208 T C 0.855 175.488 174.700 -0.112 0.000 1.003 208 T CA 0.887 62.918 62.100 -0.115 0.000 0.917 208 T CB 1.008 69.800 68.868 -0.127 0.000 1.084 208 T HN 1.046 nan 8.240 nan 0.000 0.522 209 S N -0.004 115.662 115.700 -0.056 0.000 2.503 209 S HA 0.718 5.189 4.470 0.000 0.000 0.301 209 S C 1.088 175.694 174.600 0.011 0.000 1.087 209 S CA -0.221 57.947 58.200 -0.053 0.000 1.042 209 S CB 1.385 64.567 63.200 -0.030 0.000 1.043 209 S HN 0.379 nan 8.310 nan 0.000 0.489 210 A N 3.088 125.878 122.820 -0.050 0.000 2.208 210 A HA 0.242 4.562 4.320 0.000 0.000 0.209 210 A C 0.924 178.556 177.584 0.080 0.000 1.161 210 A CA 0.471 52.526 52.037 0.029 0.000 0.782 210 A CB -0.533 18.431 19.000 -0.060 0.000 0.816 210 A HN 0.704 nan 8.150 nan 0.000 0.477 211 T N 0.231 114.809 114.554 0.040 0.000 2.856 211 T HA 0.397 4.747 4.350 0.000 0.000 0.292 211 T C -0.245 174.474 174.700 0.031 0.000 0.980 211 T CA -0.178 61.941 62.100 0.031 0.000 1.091 211 T CB 0.817 69.691 68.868 0.010 0.000 0.936 211 T HN 0.269 nan 8.240 nan 0.000 0.503 212 c N 2.884 121.499 118.600 0.025 0.000 2.391 212 c HA 0.336 4.907 4.570 0.000 0.000 0.339 212 c C 2.257 176.344 174.090 -0.005 0.000 1.205 212 c CA -0.803 55.529 56.329 0.005 0.000 1.937 212 c CB 0.917 43.432 42.510 0.008 0.000 2.341 212 c HN 0.853 nan 8.230 nan 0.000 0.516 213 V N 2.453 122.355 119.914 -0.020 0.000 2.282 213 V HA -0.092 4.028 4.120 0.000 0.000 0.249 213 V C 1.114 177.205 176.094 -0.006 0.000 1.057 213 V CA 2.402 64.694 62.300 -0.014 0.000 1.032 213 V CB -0.649 31.161 31.823 -0.021 0.000 0.645 213 V HN 1.042 nan 8.190 nan 0.000 0.447 214 S N -3.255 112.438 115.700 -0.011 0.000 2.636 214 S HA 0.290 4.760 4.470 0.000 0.000 0.268 214 S C 0.187 174.783 174.600 -0.006 0.000 1.159 214 S CA 0.120 58.317 58.200 -0.005 0.000 0.815 214 S CB 1.454 64.651 63.200 -0.005 0.000 1.130 214 S HN -0.018 nan 8.310 nan 0.000 0.471 215 S N 0.636 116.336 115.700 0.000 0.000 2.555 215 S HA 0.084 4.554 4.470 0.000 0.000 0.230 215 S C 1.317 175.914 174.600 -0.005 0.000 0.978 215 S CA 1.059 59.261 58.200 0.004 0.000 0.934 215 S CB -0.503 62.703 63.200 0.010 0.000 0.766 215 S HN 0.991 nan 8.310 nan 0.000 0.533 216 T N -2.180 112.365 114.554 -0.016 0.000 3.091 216 T HA 0.307 4.658 4.350 0.000 0.000 0.277 216 T C 1.251 175.919 174.700 -0.054 0.000 0.996 216 T CA -0.330 61.751 62.100 -0.032 0.000 0.897 216 T CB -0.286 68.566 68.868 -0.028 0.000 1.109 216 T HN 0.136 nan 8.240 nan 0.000 0.534 217 I N 2.967 123.507 120.570 -0.051 0.000 2.335 217 I HA 0.101 4.272 4.170 0.000 0.000 0.251 217 I C 2.318 178.373 176.117 -0.105 0.000 1.129 217 I CA 1.267 62.526 61.300 -0.068 0.000 1.402 217 I CB -0.670 37.288 38.000 -0.070 0.000 1.069 217 I HN 0.398 nan 8.210 nan 0.000 0.424 218 G N -0.771 107.962 108.800 -0.112 0.000 2.433 218 G HA2 -0.328 3.633 3.960 0.000 0.000 0.216 218 G HA3 -0.328 3.633 3.960 0.000 0.000 0.216 218 G C 1.555 176.352 174.900 -0.172 0.000 1.186 218 G CA 0.813 45.823 45.100 -0.151 0.000 0.779 218 G HN 0.507 nan 8.290 nan 0.000 0.543 219 Q N 0.159 119.851 119.800 -0.179 0.000 2.096 219 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 219 Q C 2.421 178.238 176.000 -0.304 0.000 0.982 219 Q CA 1.792 57.407 55.803 -0.314 0.000 0.850 219 Q CB -0.180 28.369 28.738 -0.315 0.000 0.901 219 Q HN 0.660 nan 8.270 nan 0.000 0.422 220 E N -0.011 120.084 120.200 -0.174 0.000 2.058 220 E HA -0.203 4.148 4.350 0.000 0.000 0.194 220 E C 2.082 178.662 176.600 -0.034 0.000 0.997 220 E CA 1.143 57.484 56.400 -0.097 0.000 0.801 220 E CB -0.052 29.622 29.700 -0.043 0.000 0.746 220 E HN 0.310 nan 8.360 nan 0.000 0.450 221 R N 0.482 120.965 120.500 -0.029 0.000 2.280 221 R HA -0.014 4.326 4.340 0.000 0.000 0.207 221 R C 2.118 178.472 176.300 0.090 0.000 1.043 221 R CA 0.807 56.942 56.100 0.059 0.000 1.006 221 R CB -0.114 30.157 30.300 -0.049 0.000 0.885 221 R HN 0.375 nan 8.270 nan 0.000 0.467 222 I N -4.359 116.223 120.570 0.019 0.000 4.154 222 I HA 0.236 4.407 4.170 0.000 0.000 0.334 222 I C 0.952 177.209 176.117 0.233 0.000 1.371 222 I CA -0.084 61.287 61.300 0.119 0.000 1.110 222 I CB 0.630 38.630 38.000 -0.000 0.000 1.085 222 I HN -0.237 nan 8.210 nan 0.000 0.398 223 T N 0.685 115.298 114.554 0.098 0.000 2.674 223 T HA -0.185 4.165 4.350 0.000 0.000 0.265 223 T C 1.980 176.818 174.700 0.230 0.000 1.039 223 T CA 2.300 64.486 62.100 0.143 0.000 1.150 223 T CB -0.156 68.704 68.868 -0.014 0.000 0.864 223 T HN 0.505 nan 8.240 nan 0.000 0.427 224 S N 0.788 116.602 115.700 0.190 0.000 2.382 224 S HA -0.068 4.402 4.470 0.000 0.000 0.228 224 S C 2.356 177.106 174.600 0.250 0.000 1.027 224 S CA 1.322 59.642 58.200 0.200 0.000 0.991 224 S CB -0.510 62.793 63.200 0.172 0.000 0.823 224 S HN 0.506 nan 8.310 nan 0.000 0.469 225 A N 0.436 123.413 122.820 0.262 0.000 1.933 225 A HA -0.048 4.273 4.320 0.000 0.000 0.218 225 A C 2.344 180.044 177.584 0.193 0.000 1.175 225 A CA 2.172 54.341 52.037 0.221 0.000 0.628 225 A CB -1.485 17.647 19.000 0.219 0.000 0.814 225 A HN 0.581 nan 8.150 nan 0.000 0.444 226 T N 0.403 115.140 114.554 0.305 0.000 2.746 226 T HA -0.188 4.162 4.350 0.000 0.000 0.267 226 T C 2.022 176.769 174.700 0.078 0.000 1.039 226 T CA 1.799 64.016 62.100 0.196 0.000 1.142 226 T CB -0.291 68.875 68.868 0.497 0.000 0.866 226 T HN 0.668 nan 8.240 nan 0.000 0.444 227 Q N -0.726 119.171 119.800 0.162 0.000 2.119 227 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 227 Q C 2.089 178.147 176.000 0.097 0.000 0.972 227 Q CA 1.155 57.025 55.803 0.112 0.000 0.847 227 Q CB -0.246 28.575 28.738 0.138 0.000 0.903 227 Q HN 0.640 nan 8.270 nan 0.000 0.433 228 W N 1.605 122.890 121.300 -0.024 0.000 2.355 228 W HA -0.145 4.516 4.660 0.000 0.000 0.309 228 W C 1.596 178.035 176.519 -0.135 0.000 1.206 228 W CA 1.194 58.518 57.345 -0.035 0.000 1.284 228 W CB -0.150 29.338 29.460 0.046 0.000 1.145 228 W HN 0.001 nan 8.180 nan 0.000 0.502 229 L N 0.237 121.471 121.223 0.018 0.000 2.017 229 L HA -0.220 4.120 4.340 0.000 0.000 0.208 229 L C 2.749 179.436 176.870 -0.306 0.000 1.073 229 L CA 1.932 56.624 54.840 -0.247 0.000 0.745 229 L CB -0.989 40.848 42.059 -0.370 0.000 0.894 229 L HN -0.006 nan 8.230 nan 0.000 0.432 230 R N 0.281 120.650 120.500 -0.218 0.000 2.066 230 R HA -0.153 4.187 4.340 0.000 0.000 0.232 230 R C 2.356 178.543 176.300 -0.188 0.000 1.131 230 R CA 1.409 57.402 56.100 -0.178 0.000 0.955 230 R CB -0.277 29.956 30.300 -0.113 0.000 0.851 230 R HN 0.315 nan 8.270 nan 0.000 0.432 231 A N 0.967 123.667 122.820 -0.200 0.000 1.940 231 A HA -0.130 4.191 4.320 0.000 0.000 0.219 231 A C 1.524 178.937 177.584 -0.285 0.000 1.176 231 A CA 1.574 53.488 52.037 -0.205 0.000 0.631 231 A CB -0.374 18.518 19.000 -0.180 0.000 0.814 231 A HN 0.454 nan 8.150 nan 0.000 0.446 232 N N -0.772 117.655 118.700 -0.454 0.000 2.270 232 N HA 0.139 4.879 4.740 0.000 0.000 0.198 232 N C 0.887 176.198 175.510 -0.331 0.000 1.117 232 N CA 0.802 53.562 53.050 -0.483 0.000 0.845 232 N CB 0.363 38.320 38.487 -0.883 0.000 0.980 232 N HN 0.582 nan 8.380 nan 0.000 0.486 233 G N 1.739 110.385 108.800 -0.257 0.000 2.295 233 G HA2 -0.257 3.703 3.960 0.000 0.000 0.287 233 G HA3 -0.257 3.703 3.960 0.000 0.000 0.287 233 G C -0.015 174.802 174.900 -0.138 0.000 1.055 233 G CA 0.473 45.474 45.100 -0.164 0.000 0.922 233 G HN 0.138 nan 8.290 nan 0.000 0.503 234 K N -0.516 119.765 120.400 -0.199 0.000 2.258 234 K HA 0.691 5.011 4.320 0.000 0.000 0.236 234 K C 0.323 176.868 176.600 -0.091 0.000 1.008 234 K CA -0.664 55.563 56.287 -0.100 0.000 0.869 234 K CB 1.570 33.931 32.500 -0.231 0.000 1.171 234 K HN 0.261 nan 8.250 nan 0.000 0.447 235 K N -0.093 120.329 120.400 0.037 0.000 2.318 235 K HA 0.649 4.969 4.320 0.000 0.000 0.249 235 K C -0.254 176.340 176.600 -0.010 0.000 0.942 235 K CA -0.831 55.436 56.287 -0.032 0.000 0.808 235 K CB 2.192 34.717 32.500 0.042 0.000 1.189 235 K HN 0.785 nan 8.250 nan 0.000 0.428 236 G N 1.181 109.868 108.800 -0.189 0.000 2.733 236 G HA2 0.785 4.745 3.960 0.000 0.000 0.288 236 G HA3 0.785 4.745 3.960 0.000 0.000 0.288 236 G C -1.677 173.270 174.900 0.079 0.000 1.373 236 G CA -0.583 44.424 45.100 -0.154 0.000 0.895 236 G HN 0.564 nan 8.290 nan 0.000 0.479 237 I N -0.611 120.034 120.570 0.125 0.000 2.827 237 I HA 0.422 4.592 4.170 0.000 0.000 0.298 237 I C -1.241 174.907 176.117 0.052 0.000 1.235 237 I CA -1.176 60.180 61.300 0.093 0.000 1.021 237 I CB 2.159 40.005 38.000 -0.257 0.000 1.259 237 I HN 0.226 nan 8.210 nan 0.000 0.427 238 I N 6.475 126.981 120.570 -0.107 0.000 2.281 238 I HA 0.217 4.388 4.170 0.000 0.000 0.293 238 I C 1.378 177.442 176.117 -0.089 0.000 1.085 238 I CA 0.266 61.459 61.300 -0.179 0.000 1.257 238 I CB 0.460 38.170 38.000 -0.484 0.000 1.430 238 I HN 0.835 nan 8.210 nan 0.000 0.489 239 G N 5.906 114.739 108.800 0.055 0.000 2.572 239 G HA2 -0.020 3.940 3.960 0.000 0.000 0.216 239 G HA3 -0.020 3.940 3.960 0.000 0.000 0.216 239 G C 0.521 175.397 174.900 -0.041 0.000 1.133 239 G CA 0.178 45.334 45.100 0.093 0.000 0.791 239 G HN 0.605 nan 8.290 nan 0.000 0.538 240 E N -1.127 118.950 120.200 -0.205 0.000 2.321 240 E HA 0.502 4.852 4.350 0.000 0.000 0.281 240 E C -1.671 174.661 176.600 -0.447 0.000 0.910 240 E CA -0.827 55.357 56.400 -0.361 0.000 0.770 240 E CB 2.447 31.723 29.700 -0.708 0.000 1.225 240 E HN 0.178 nan 8.360 nan 0.000 0.417 241 F N 0.716 120.182 119.950 -0.806 0.000 2.703 241 F HA 0.865 5.392 4.527 0.000 0.000 0.308 241 F C -1.879 173.203 175.800 -1.196 0.000 1.126 241 F CA -0.699 56.684 58.000 -1.029 0.000 0.959 241 F CB 0.956 39.559 39.000 -0.662 0.000 1.297 241 F HN 0.575 nan 8.300 nan 0.000 0.441 242 A N 1.113 123.128 122.820 -1.342 0.000 2.586 242 A HA 0.927 5.248 4.320 0.000 0.000 0.291 242 A C -1.052 175.894 177.584 -1.062 0.000 1.062 242 A CA -0.325 50.550 52.037 -1.937 0.000 0.666 242 A CB 1.085 18.750 19.000 -2.225 0.000 1.281 242 A HN 2.336 nan 8.150 nan 0.000 0.421 243 G N -0.860 107.478 108.800 -0.771 0.000 2.720 243 G HA2 0.679 4.639 3.960 0.000 0.000 0.295 243 G HA3 0.679 4.639 3.960 0.000 0.000 0.295 243 G C -0.054 174.993 174.900 0.245 0.000 1.437 243 G CA 0.282 45.303 45.100 -0.132 0.000 0.886 243 G HN 1.577 nan 8.290 nan 0.000 0.509 244 G N -0.742 108.266 108.800 0.345 0.000 2.606 244 G HA2 0.591 4.551 3.960 0.000 0.000 0.252 244 G HA3 0.591 4.551 3.960 0.000 0.000 0.252 244 G C 0.683 175.701 174.900 0.197 0.000 1.206 244 G CA 0.432 45.715 45.100 0.306 0.000 0.861 244 G HN 1.530 nan 8.290 nan 0.000 0.561 245 A N 1.146 124.051 122.820 0.142 0.000 3.037 245 A HA 0.484 4.805 4.320 0.000 0.000 0.272 245 A C 0.415 178.035 177.584 0.061 0.000 1.723 245 A CA -0.441 51.651 52.037 0.091 0.000 1.413 245 A CB -1.104 17.935 19.000 0.064 0.000 1.112 245 A HN 0.883 nan 8.150 nan 0.000 0.606 246 N N -1.541 117.198 118.700 0.065 0.000 2.610 246 N HA 0.316 5.057 4.740 0.000 0.000 0.264 246 N C 0.075 175.612 175.510 0.045 0.000 1.348 246 N CA -0.456 52.621 53.050 0.046 0.000 0.819 246 N CB 0.616 39.128 38.487 0.040 0.000 1.521 246 N HN 0.008 nan 8.380 nan 0.000 0.497 247 D N 0.006 120.426 120.400 0.033 0.000 2.106 247 D HA -0.184 4.457 4.640 0.000 0.000 0.191 247 D C 1.410 177.731 176.300 0.034 0.000 0.997 247 D CA 1.854 55.872 54.000 0.031 0.000 0.834 247 D CB -0.083 40.731 40.800 0.023 0.000 0.956 247 D HN 0.348 nan 8.370 nan 0.000 0.448 248 V N -0.190 119.742 119.914 0.031 0.000 2.287 248 V HA -0.315 3.805 4.120 0.000 0.000 0.248 248 V C 2.805 178.920 176.094 0.036 0.000 1.053 248 V CA 1.740 64.057 62.300 0.028 0.000 1.027 248 V CB -0.577 31.259 31.823 0.022 0.000 0.646 248 V HN 0.479 nan 8.190 nan 0.000 0.447 249 c N -0.397 118.232 118.600 0.048 0.000 2.446 249 c HA -0.125 4.445 4.570 0.000 0.000 0.277 249 c C 2.702 176.840 174.090 0.081 0.000 1.275 249 c CA 0.889 57.256 56.329 0.063 0.000 1.727 249 c CB -0.951 41.613 42.510 0.088 0.000 2.010 249 c HN 0.620 nan 8.230 nan 0.000 0.486 250 E N 0.200 120.448 120.200 0.080 0.000 2.110 250 E HA -0.169 4.181 4.350 0.000 0.000 0.193 250 E C 2.124 178.772 176.600 0.080 0.000 0.988 250 E CA 1.709 58.161 56.400 0.087 0.000 0.804 250 E CB -0.152 29.587 29.700 0.065 0.000 0.745 250 E HN 0.610 nan 8.360 nan 0.000 0.458 251 T N 0.552 115.142 114.554 0.059 0.000 2.777 251 T HA -0.112 4.238 4.350 0.000 0.000 0.266 251 T C 1.956 176.685 174.700 0.048 0.000 1.040 251 T CA 1.078 63.209 62.100 0.051 0.000 1.141 251 T CB -0.171 68.719 68.868 0.036 0.000 0.868 251 T HN 0.233 nan 8.240 nan 0.000 0.444 252 A N 1.105 123.948 122.820 0.039 0.000 1.902 252 A HA 0.009 4.329 4.320 0.000 0.000 0.217 252 A C 2.271 179.871 177.584 0.026 0.000 1.181 252 A CA 1.095 53.142 52.037 0.017 0.000 0.623 252 A CB -0.733 18.268 19.000 0.002 0.000 0.818 252 A HN 0.508 nan 8.150 nan 0.000 0.443 253 I N -0.571 120.044 120.570 0.075 0.000 2.202 253 I HA -0.217 3.953 4.170 0.000 0.000 0.242 253 I C 2.602 178.768 176.117 0.082 0.000 1.091 253 I CA 1.754 63.127 61.300 0.120 0.000 1.368 253 I CB -0.626 37.524 38.000 0.250 0.000 1.058 253 I HN 0.249 nan 8.210 nan 0.000 0.410 254 T N 0.425 115.047 114.554 0.114 0.000 2.720 254 T HA -0.141 4.209 4.350 0.000 0.000 0.268 254 T C 1.904 176.676 174.700 0.121 0.000 1.037 254 T CA 1.552 63.746 62.100 0.156 0.000 1.144 254 T CB -0.765 68.196 68.868 0.154 0.000 0.864 254 T HN 0.587 nan 8.240 nan 0.000 0.444 255 G N 0.941 109.785 108.800 0.074 0.000 2.422 255 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 255 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 255 G C 1.564 176.494 174.900 0.050 0.000 1.146 255 G CA 0.884 46.021 45.100 0.061 0.000 0.769 255 G HN 0.446 nan 8.290 nan 0.000 0.547 256 M N -0.128 119.462 119.600 -0.016 0.000 2.099 256 M HA 0.098 4.578 4.480 0.000 0.000 0.262 256 M C 2.435 178.684 176.300 -0.085 0.000 1.067 256 M CA 1.265 56.515 55.300 -0.082 0.000 1.124 256 M CB -0.147 32.335 32.600 -0.196 0.000 1.353 256 M HN 0.189 nan 8.290 nan 0.000 0.410 257 L N -0.142 120.998 121.223 -0.138 0.000 2.093 257 L HA -0.218 4.122 4.340 0.000 0.000 0.208 257 L C 1.928 178.858 176.870 0.101 0.000 1.085 257 L CA 0.937 55.669 54.840 -0.179 0.000 0.755 257 L CB -0.919 40.791 42.059 -0.582 0.000 0.904 257 L HN 0.297 nan 8.230 nan 0.000 0.435 258 D N -0.798 119.708 120.400 0.177 0.000 2.144 258 D HA -0.221 4.420 4.640 0.000 0.000 0.200 258 D C 1.890 178.296 176.300 0.178 0.000 0.978 258 D CA 1.150 55.287 54.000 0.228 0.000 0.833 258 D CB -0.110 40.805 40.800 0.192 0.000 0.961 258 D HN 0.296 nan 8.370 nan 0.000 0.470 259 Y N 0.993 121.321 120.300 0.047 0.000 2.200 259 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 259 Y C 2.295 178.242 175.900 0.079 0.000 1.137 259 Y CA 1.429 59.555 58.100 0.044 0.000 1.163 259 Y CB -0.266 38.197 38.460 0.005 0.000 0.988 259 Y HN -0.137 nan 8.280 nan 0.000 0.518 260 M N -0.322 119.296 119.600 0.031 0.000 2.159 260 M HA -0.173 4.308 4.480 0.000 0.000 0.263 260 M C 2.380 178.818 176.300 0.231 0.000 1.063 260 M CA 1.577 56.892 55.300 0.026 0.000 1.110 260 M CB -0.442 32.071 32.600 -0.144 0.000 1.374 260 M HN 0.415 nan 8.290 nan 0.000 0.411 261 A N -0.099 122.828 122.820 0.179 0.000 2.070 261 A HA -0.166 4.154 4.320 0.000 0.000 0.220 261 A C 1.871 179.413 177.584 -0.069 0.000 1.159 261 A CA 1.300 53.295 52.037 -0.069 0.000 0.656 261 A CB -0.495 18.458 19.000 -0.078 0.000 0.800 261 A HN 0.603 nan 8.150 nan 0.000 0.453 262 Q N -0.541 119.225 119.800 -0.057 0.000 2.360 262 Q HA 0.125 4.465 4.340 0.000 0.000 0.202 262 Q C -0.309 175.633 176.000 -0.096 0.000 0.915 262 Q CA 0.041 55.796 55.803 -0.081 0.000 0.943 262 Q CB 0.280 28.970 28.738 -0.079 0.000 1.064 262 Q HN 0.548 nan 8.270 nan 0.000 0.511 263 N N 0.383 119.050 118.700 -0.056 0.000 2.622 263 N HA 0.025 4.765 4.740 0.000 0.000 0.304 263 N C 0.231 175.806 175.510 0.108 0.000 1.844 263 N CA 0.201 53.246 53.050 -0.008 0.000 0.886 263 N CB 1.255 39.717 38.487 -0.043 0.000 1.366 263 N HN 0.153 nan 8.380 nan 0.000 0.491 264 T N -2.405 112.194 114.554 0.075 0.000 3.163 264 T HA -0.094 4.256 4.350 0.000 0.000 0.260 264 T C 1.246 175.968 174.700 0.036 0.000 1.156 264 T CA 0.530 62.696 62.100 0.109 0.000 1.072 264 T CB -0.039 68.847 68.868 0.030 0.000 0.937 264 T HN 0.192 nan 8.240 nan 0.000 0.528 265 D N 1.979 122.371 120.400 -0.014 0.000 2.312 265 D HA -0.087 4.553 4.640 0.000 0.000 0.211 265 D C 1.878 178.127 176.300 -0.084 0.000 0.964 265 D CA 1.235 55.208 54.000 -0.046 0.000 0.877 265 D CB -0.189 40.578 40.800 -0.056 0.000 0.924 265 D HN 0.596 nan 8.370 nan 0.000 0.515 266 V N -4.630 115.205 119.914 -0.133 0.000 3.371 266 V HA 0.341 4.461 4.120 0.000 0.000 0.246 266 V C 0.377 176.263 176.094 -0.346 0.000 1.303 266 V CA -0.778 61.346 62.300 -0.294 0.000 1.156 266 V CB -0.746 30.792 31.823 -0.474 0.000 0.929 266 V HN -0.005 nan 8.190 nan 0.000 0.459 267 W N 2.621 123.925 121.300 0.007 0.000 2.332 267 W HA 0.558 5.218 4.660 0.000 0.000 0.306 267 W C 1.565 178.128 176.519 0.073 0.000 1.149 267 W CA 0.183 57.538 57.345 0.017 0.000 1.271 267 W CB 1.511 30.985 29.460 0.024 0.000 1.243 267 W HN 0.191 nan 8.180 nan 0.000 0.459 268 T N 0.325 115.057 114.554 0.295 0.000 3.100 268 T HA 0.500 4.850 4.350 0.000 0.000 0.253 268 T C 0.812 175.663 174.700 0.252 0.000 1.118 268 T CA 0.508 62.728 62.100 0.200 0.000 1.058 268 T CB 0.125 69.085 68.868 0.153 0.000 0.953 268 T HN 0.660 nan 8.240 nan 0.000 0.515 269 G N 0.098 108.966 108.800 0.114 0.000 2.350 269 G HA2 0.521 4.482 3.960 0.000 0.000 0.282 269 G HA3 0.521 4.482 3.960 0.000 0.000 0.282 269 G C -1.733 172.933 174.900 -0.390 0.000 1.314 269 G CA -0.405 44.564 45.100 -0.217 0.000 0.915 269 G HN 0.930 nan 8.290 nan 0.000 0.499 270 A N -0.954 121.606 122.820 -0.434 0.000 2.572 270 A HA 0.870 5.190 4.320 0.000 0.000 0.295 270 A C -1.123 176.227 177.584 -0.389 0.000 1.072 270 A CA -0.548 51.194 52.037 -0.492 0.000 0.691 270 A CB 1.348 19.853 19.000 -0.826 0.000 1.291 270 A HN 1.317 nan 8.150 nan 0.000 0.404 271 I N 1.621 122.123 120.570 -0.114 0.000 2.478 271 I HA 0.262 4.433 4.170 0.000 0.000 0.287 271 I C -0.500 175.643 176.117 0.044 0.000 1.042 271 I CA -0.378 60.879 61.300 -0.072 0.000 1.067 271 I CB 1.575 39.558 38.000 -0.028 0.000 1.233 271 I HN 0.818 nan 8.210 nan 0.000 0.431 272 W N 7.520 128.638 121.300 -0.303 0.000 2.170 272 W HA 0.128 4.788 4.660 0.001 0.000 0.336 272 W C -1.151 175.223 176.519 -0.242 0.000 1.283 272 W CA -0.175 56.838 57.345 -0.554 0.000 1.224 272 W CB 1.505 30.638 29.460 -0.544 0.000 1.132 272 W HN 0.613 nan 8.180 nan 0.000 0.571 273 W N 6.328 127.014 121.300 -1.023 0.000 2.362 273 W HA 0.542 5.203 4.660 0.001 0.000 0.316 273 W C -1.593 174.601 176.519 -0.542 0.000 1.024 273 W CA -0.437 56.616 57.345 -0.487 0.000 1.270 273 W CB 0.972 30.258 29.460 -0.290 0.000 1.273 273 W HN 0.545 nan 8.180 nan 0.000 0.424 274 A N 3.532 126.112 122.820 -0.400 0.000 2.586 274 A HA 0.815 5.135 4.320 0.000 0.000 0.290 274 A C -1.728 175.792 177.584 -0.107 0.000 1.086 274 A CA -0.370 51.383 52.037 -0.474 0.000 0.665 274 A CB 0.880 18.972 19.000 -1.513 0.000 1.279 274 A HN 0.921 nan 8.150 nan 0.000 0.423 275 A N -0.704 122.160 122.820 0.073 0.000 2.284 275 A HA 1.040 5.360 4.320 0.000 0.000 0.317 275 A C 0.469 178.268 177.584 0.358 0.000 1.120 275 A CA -0.198 51.966 52.037 0.212 0.000 0.900 275 A CB 1.145 20.251 19.000 0.177 0.000 1.319 275 A HN 2.845 nan 8.150 nan 0.000 0.494 276 G N -2.216 106.747 108.800 0.271 0.000 2.321 276 G HA2 0.357 4.317 3.960 0.000 0.000 0.339 276 G HA3 0.357 4.317 3.960 0.000 0.000 0.339 276 G C -3.000 171.913 174.900 0.021 0.000 1.518 276 G CA -0.015 45.108 45.100 0.038 0.000 0.994 276 G HN 0.404 nan 8.290 nan 0.000 0.668 277 P HA 0.142 nan 4.420 nan 0.000 0.231 277 P C 0.535 177.953 177.300 0.195 0.000 1.168 277 P CA 0.792 63.880 63.100 -0.020 0.000 0.779 277 P CB 0.232 31.852 31.700 -0.134 0.000 0.844 278 W N -1.981 119.155 121.300 -0.273 0.000 2.862 278 W HA 0.349 5.009 4.660 0.000 0.000 0.426 278 W C 0.529 177.001 176.519 -0.078 0.000 0.950 278 W CA -1.118 56.124 57.345 -0.172 0.000 2.150 278 W CB -1.358 27.991 29.460 -0.185 0.000 1.161 278 W HN 0.044 nan 8.180 nan 0.000 0.696 279 W N 0.258 121.723 121.300 0.275 0.000 2.576 279 W HA 0.220 4.881 4.660 0.000 0.000 0.275 279 W C 2.063 178.695 176.519 0.187 0.000 1.241 279 W CA 1.354 58.825 57.345 0.209 0.000 1.328 279 W CB -0.233 29.353 29.460 0.211 0.000 1.092 279 W HN 0.091 nan 8.180 nan 0.000 0.586 280 G N 1.338 110.365 108.800 0.378 0.000 2.591 280 G HA2 -0.365 3.595 3.960 0.000 0.000 0.298 280 G HA3 -0.365 3.595 3.960 0.000 0.000 0.298 280 G C 0.217 175.273 174.900 0.259 0.000 1.195 280 G CA 0.776 46.025 45.100 0.248 0.000 0.989 280 G HN 0.181 nan 8.290 nan 0.000 0.551 281 D N 0.683 121.208 120.400 0.208 0.000 2.538 281 D HA 0.228 4.869 4.640 0.000 0.000 0.234 281 D C 0.443 176.864 176.300 0.201 0.000 1.191 281 D CA -0.093 54.009 54.000 0.170 0.000 0.828 281 D CB -0.250 40.612 40.800 0.104 0.000 0.981 281 D HN 0.338 nan 8.370 nan 0.000 0.490 282 Y N 1.921 122.297 120.300 0.126 0.000 2.712 282 Y HA -0.091 4.459 4.550 0.001 0.000 0.333 282 Y C 1.738 177.601 175.900 -0.062 0.000 1.225 282 Y CA -0.526 57.601 58.100 0.044 0.000 1.499 282 Y CB 0.443 38.959 38.460 0.093 0.000 1.288 282 Y HN 0.044 nan 8.280 nan 0.000 0.575 283 I N 1.512 121.759 120.570 -0.537 0.000 2.530 283 I HA -0.204 3.966 4.170 0.000 0.000 0.257 283 I C 0.383 176.184 176.117 -0.527 0.000 1.179 283 I CA 1.363 62.305 61.300 -0.596 0.000 1.440 283 I CB -0.456 37.075 38.000 -0.781 0.000 1.087 283 I HN 0.366 nan 8.210 nan 0.000 0.440 284 F N 1.046 120.476 119.950 -0.867 0.000 2.683 284 F HA 0.353 4.880 4.527 0.000 0.000 0.306 284 F C 1.259 177.012 175.800 -0.079 0.000 1.102 284 F CA -1.267 56.494 58.000 -0.399 0.000 1.244 284 F CB -0.635 38.033 39.000 -0.553 0.000 1.029 284 F HN -0.107 nan 8.300 nan 0.000 0.545 285 S N 1.364 117.105 115.700 0.068 0.000 2.515 285 S HA 0.053 4.523 4.470 0.000 0.000 0.285 285 S C 0.987 175.695 174.600 0.181 0.000 1.265 285 S CA -0.177 58.116 58.200 0.155 0.000 1.079 285 S CB 0.290 63.639 63.200 0.250 0.000 0.877 285 S HN 0.334 nan 8.310 nan 0.000 0.493 286 M N 4.452 124.154 119.600 0.171 0.000 2.419 286 M HA 0.415 4.895 4.480 0.000 0.000 0.252 286 M C 0.008 176.376 176.300 0.112 0.000 1.143 286 M CA -0.052 55.311 55.300 0.105 0.000 0.985 286 M CB 0.002 32.610 32.600 0.013 0.000 1.489 286 M HN 0.639 nan 8.290 nan 0.000 0.484 287 E N 1.970 122.236 120.200 0.110 0.000 2.257 287 E HA 0.255 4.605 4.350 0.000 0.000 0.278 287 E C -2.475 173.999 176.600 -0.210 0.000 1.049 287 E CA -2.072 54.337 56.400 0.016 0.000 0.876 287 E CB 0.579 30.362 29.700 0.138 0.000 1.035 287 E HN 0.177 nan 8.360 nan 0.000 0.419 288 P HA 0.085 nan 4.420 nan 0.000 0.271 288 P C -0.554 176.557 177.300 -0.315 0.000 1.218 288 P CA 0.042 62.612 63.100 -0.883 0.000 0.780 288 P CB 0.679 31.903 31.700 -0.794 0.000 0.901 289 D N 0.810 121.101 120.400 -0.181 0.000 2.433 289 D HA 0.050 4.691 4.640 0.000 0.000 0.211 289 D C 0.353 176.731 176.300 0.131 0.000 1.114 289 D CA 0.307 54.234 54.000 -0.121 0.000 0.837 289 D CB 0.143 40.975 40.800 0.054 0.000 0.984 289 D HN 0.309 nan 8.370 nan 0.000 0.505 290 N N 0.612 119.359 118.700 0.079 0.000 2.205 290 N HA 0.049 4.789 4.740 0.000 0.000 0.201 290 N C 1.055 176.655 175.510 0.151 0.000 1.128 290 N CA 0.008 53.135 53.050 0.128 0.000 0.867 290 N CB 1.237 39.779 38.487 0.092 0.000 0.996 290 N HN 0.011 nan 8.380 nan 0.000 0.503 291 G N 1.174 110.072 108.800 0.163 0.000 2.380 291 G HA2 0.062 4.022 3.960 0.000 0.000 0.242 291 G HA3 0.062 4.022 3.960 0.000 0.000 0.242 291 G C 1.191 176.197 174.900 0.177 0.000 1.298 291 G CA -0.432 44.777 45.100 0.180 0.000 0.878 291 G HN 0.202 nan 8.290 nan 0.000 0.542 292 I N 2.327 122.974 120.570 0.128 0.000 2.286 292 I HA -0.201 3.970 4.170 0.000 0.000 0.248 292 I C 2.657 178.812 176.117 0.063 0.000 1.115 292 I CA 1.735 63.087 61.300 0.087 0.000 1.392 292 I CB 0.147 38.184 38.000 0.063 0.000 1.065 292 I HN 0.534 nan 8.210 nan 0.000 0.418 293 A N -0.300 122.563 122.820 0.073 0.000 1.968 293 A HA -0.263 4.057 4.320 0.000 0.000 0.217 293 A C 2.178 179.689 177.584 -0.121 0.000 1.169 293 A CA 1.298 53.307 52.037 -0.047 0.000 0.638 293 A CB -0.994 17.981 19.000 -0.043 0.000 0.812 293 A HN 0.639 nan 8.150 nan 0.000 0.446 294 Y N 0.725 120.956 120.300 -0.115 0.000 2.181 294 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 294 Y C 2.377 178.240 175.900 -0.063 0.000 1.146 294 Y CA 2.299 60.343 58.100 -0.094 0.000 1.164 294 Y CB -0.248 38.198 38.460 -0.024 0.000 0.982 294 Y HN 0.444 nan 8.280 nan 0.000 0.515 295 Q N -0.872 118.886 119.800 -0.070 0.000 2.163 295 Q HA -0.100 4.241 4.340 0.000 0.000 0.198 295 Q C 1.979 177.903 176.000 -0.126 0.000 0.954 295 Q CA 1.386 57.112 55.803 -0.128 0.000 0.851 295 Q CB 0.057 28.803 28.738 0.013 0.000 0.928 295 Q HN 0.605 nan 8.270 nan 0.000 0.459 296 Q N -0.752 118.997 119.800 -0.086 0.000 2.402 296 Q HA 0.102 4.442 4.340 0.000 0.000 0.231 296 Q C 1.726 177.672 176.000 -0.090 0.000 0.888 296 Q CA 0.178 55.940 55.803 -0.068 0.000 0.938 296 Q CB 0.813 29.539 28.738 -0.021 0.000 1.086 296 Q HN 0.272 nan 8.270 nan 0.000 0.543 297 I N 0.511 120.992 120.570 -0.149 0.000 2.628 297 I HA -0.110 4.060 4.170 0.000 0.000 0.255 297 I C 2.186 178.173 176.117 -0.217 0.000 1.119 297 I CA 0.519 61.698 61.300 -0.203 0.000 1.448 297 I CB -0.721 37.034 38.000 -0.409 0.000 1.133 297 I HN 0.190 nan 8.210 nan 0.000 0.438 298 L N 2.650 123.713 121.223 -0.267 0.000 2.051 298 L HA -0.126 4.214 4.340 0.000 0.000 0.214 298 L C -0.600 176.194 176.870 -0.127 0.000 1.076 298 L CA 2.466 57.181 54.840 -0.207 0.000 0.758 298 L CB -1.870 40.018 42.059 -0.285 0.000 0.890 298 L HN 0.068 nan 8.230 nan 0.000 0.433 299 P HA -0.166 nan 4.420 nan 0.000 0.217 299 P C 1.783 179.057 177.300 -0.044 0.000 1.148 299 P CA 2.023 65.068 63.100 -0.092 0.000 0.828 299 P CB -0.269 31.375 31.700 -0.092 0.000 0.783 300 I N -5.148 115.412 120.570 -0.017 0.000 3.578 300 I HA 0.048 4.218 4.170 0.000 0.000 0.295 300 I C 1.359 177.558 176.117 0.137 0.000 1.280 300 I CA 0.855 62.181 61.300 0.043 0.000 1.347 300 I CB -0.534 37.503 38.000 0.062 0.000 1.051 300 I HN -0.132 nan 8.210 nan 0.000 0.460 301 L N 1.241 122.536 121.223 0.120 0.000 2.513 301 L HA 0.038 4.378 4.340 0.000 0.000 0.222 301 L C 2.685 179.631 176.870 0.127 0.000 1.096 301 L CA 0.923 55.911 54.840 0.246 0.000 0.857 301 L CB -0.483 41.715 42.059 0.231 0.000 1.026 301 L HN 0.377 nan 8.230 nan 0.000 0.469 302 T N -1.737 112.822 114.554 0.009 0.000 2.737 302 T HA -0.116 4.234 4.350 0.000 0.000 0.269 302 T C -0.263 174.353 174.700 -0.140 0.000 1.040 302 T CA 0.983 63.050 62.100 -0.055 0.000 1.142 302 T CB -1.791 67.041 68.868 -0.060 0.000 0.861 302 T HN 0.211 nan 8.240 nan 0.000 0.456 303 P HA -0.082 nan 4.420 nan 0.000 0.228 303 P C 0.384 177.332 177.300 -0.587 0.000 1.151 303 P CA 0.982 63.814 63.100 -0.446 0.000 0.770 303 P CB -0.359 30.993 31.700 -0.579 0.000 0.786 304 Y N -1.212 118.958 120.300 -0.216 0.000 2.449 304 Y HA 0.252 4.803 4.550 0.001 0.000 0.254 304 Y C 1.722 177.441 175.900 -0.302 0.000 1.140 304 Y CA -0.322 57.604 58.100 -0.289 0.000 1.272 304 Y CB -0.153 38.066 38.460 -0.401 0.000 1.114 304 Y HN -0.172 nan 8.280 nan 0.000 0.525 305 L N 0.000 121.141 121.223 -0.137 0.000 2.949 305 L HA 0.000 4.340 4.340 0.000 0.000 0.249 305 L CA 0.000 54.804 54.840 -0.059 0.000 0.813 305 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502