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 1ph9_1_B DATA FIRST_RESID 9 DATA SEQUENCE QQQSAFKQLY TELFNNEGDF SKVSSNLKKP LKCYVKESYP HFLVTDGYFF DATA SEQUENCE VAPYFTKEAV NEFHAKFPNV NIVDLTDKVI VINNWSLELR RVNSAEVFTS DATA SEQUENCE YANLEARLIV HSFKPNLQER LNPTRYPVNL FRDDEFKTTI QHFRHTALQA DATA SEQUENCE AINKTVKGDN LVDISKVADA AGKKGKVDAG IVKASASKGD EFSDFSFKEG DATA SEQUENCE NTATLKIADI FVQEKG 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 9 Q CA 0.000 55.792 55.803 -0.018 0.000 1.022 9 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 10 Q N 2.190 121.965 119.800 -0.041 0.000 2.271 10 Q HA 0.048 4.388 4.340 -0.001 0.000 0.273 10 Q C 0.236 176.168 176.000 -0.114 0.000 1.051 10 Q CA 1.050 56.808 55.803 -0.075 0.000 0.901 10 Q CB 1.062 29.771 28.738 -0.048 0.000 1.174 10 Q HN 0.754 nan 8.270 nan 0.000 0.385 11 Q N 1.692 121.357 119.800 -0.225 0.000 2.302 11 Q HA 0.069 4.408 4.340 -0.001 0.000 0.202 11 Q C -0.058 175.704 176.000 -0.398 0.000 0.936 11 Q CA 0.538 56.151 55.803 -0.317 0.000 0.886 11 Q CB 0.483 28.931 28.738 -0.484 0.000 0.986 11 Q HN 0.610 nan 8.270 nan 0.000 0.487 12 S N -0.110 115.345 115.700 -0.407 0.000 2.422 12 S HA 0.367 4.837 4.470 -0.001 0.000 0.283 12 S C 0.854 175.407 174.600 -0.079 0.000 1.163 12 S CA -0.165 57.921 58.200 -0.190 0.000 1.054 12 S CB 1.209 64.428 63.200 0.032 0.000 0.967 12 S HN 0.320 nan 8.310 nan 0.000 0.499 13 A N 5.954 128.725 122.820 -0.081 0.000 1.902 13 A HA 0.052 4.372 4.320 -0.001 0.000 0.217 13 A C 1.727 179.374 177.584 0.106 0.000 1.181 13 A CA 1.214 53.240 52.037 -0.018 0.000 0.623 13 A CB -0.892 18.064 19.000 -0.074 0.000 0.818 13 A HN 0.914 nan 8.150 nan 0.000 0.443 14 F N -0.238 119.650 119.950 -0.104 0.000 2.102 14 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 14 F C 2.496 178.046 175.800 -0.416 0.000 1.105 14 F CA 1.424 59.255 58.000 -0.282 0.000 1.239 14 F CB -0.138 38.602 39.000 -0.433 0.000 0.991 14 F HN 0.200 nan 8.300 nan 0.000 0.474 15 K N 0.809 121.056 120.400 -0.255 0.000 2.032 15 K HA -0.298 4.021 4.320 -0.001 0.000 0.209 15 K C 2.133 178.636 176.600 -0.162 0.000 1.048 15 K CA 1.867 57.875 56.287 -0.466 0.000 0.927 15 K CB -0.275 31.951 32.500 -0.457 0.000 0.712 15 K HN 0.266 nan 8.250 nan 0.000 0.441 16 Q N 0.530 120.311 119.800 -0.031 0.000 2.050 16 Q HA -0.160 4.179 4.340 -0.001 0.000 0.202 16 Q C 2.191 178.280 176.000 0.149 0.000 0.980 16 Q CA 1.566 57.404 55.803 0.057 0.000 0.840 16 Q CB -0.076 28.697 28.738 0.058 0.000 0.898 16 Q HN 0.361 nan 8.270 nan 0.000 0.424 17 L N -0.425 120.930 121.223 0.220 0.000 1.989 17 L HA -0.226 4.113 4.340 -0.001 0.000 0.211 17 L C 2.403 179.482 176.870 0.349 0.000 1.071 17 L CA 1.372 56.408 54.840 0.327 0.000 0.749 17 L CB -0.656 41.660 42.059 0.429 0.000 0.890 17 L HN 0.327 nan 8.230 nan 0.000 0.431 18 Y N -0.021 120.310 120.300 0.051 0.000 2.274 18 Y HA -0.205 4.344 4.550 -0.001 0.000 0.290 18 Y C 2.842 178.954 175.900 0.353 0.000 1.145 18 Y CA 1.318 59.488 58.100 0.116 0.000 1.203 18 Y CB -1.215 37.150 38.460 -0.158 0.000 0.984 18 Y HN 0.152 nan 8.280 nan 0.000 0.533 19 T N -0.506 114.293 114.554 0.408 0.000 2.737 19 T HA -0.153 4.196 4.350 -0.001 0.000 0.265 19 T C 1.731 176.612 174.700 0.301 0.000 1.038 19 T CA 1.532 63.861 62.100 0.381 0.000 1.144 19 T CB -0.149 68.850 68.868 0.220 0.000 0.866 19 T HN 0.392 nan 8.240 nan 0.000 0.434 20 E N 0.409 120.746 120.200 0.229 0.000 2.150 20 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 20 E C 2.107 178.807 176.600 0.166 0.000 0.985 20 E CA 0.539 57.046 56.400 0.180 0.000 0.814 20 E CB -0.180 29.609 29.700 0.147 0.000 0.752 20 E HN 0.211 nan 8.360 nan 0.000 0.466 21 L N 0.059 121.377 121.223 0.158 0.000 2.046 21 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 21 L C 1.835 178.659 176.870 -0.077 0.000 1.077 21 L CA 1.670 56.528 54.840 0.029 0.000 0.747 21 L CB -0.373 41.635 42.059 -0.084 0.000 0.896 21 L HN 0.029 nan 8.230 nan 0.000 0.432 22 F N -0.183 119.746 119.950 -0.035 0.000 2.163 22 F HA -0.108 4.418 4.527 -0.001 0.000 0.297 22 F C 2.127 177.995 175.800 0.113 0.000 1.094 22 F CA 1.156 59.072 58.000 -0.140 0.000 1.290 22 F CB -0.435 38.432 39.000 -0.221 0.000 1.017 22 F HN 0.173 nan 8.300 nan 0.000 0.483 23 N N 0.032 118.926 118.700 0.323 0.000 2.571 23 N HA -0.092 4.648 4.740 -0.001 0.000 0.189 23 N C 0.015 175.652 175.510 0.211 0.000 1.154 23 N CA 0.634 53.848 53.050 0.274 0.000 0.907 23 N CB -0.368 38.254 38.487 0.225 0.000 0.977 23 N HN 0.272 nan 8.380 nan 0.000 0.449 24 N N 1.069 119.881 118.700 0.187 0.000 2.599 24 N HA -0.011 4.728 4.740 -0.001 0.000 0.309 24 N C -0.617 174.986 175.510 0.156 0.000 1.743 24 N CA 0.033 53.169 53.050 0.142 0.000 0.918 24 N CB 0.300 38.847 38.487 0.100 0.000 1.339 24 N HN 0.310 nan 8.380 nan 0.000 0.493 25 E N -0.740 119.612 120.200 0.253 0.000 2.202 25 E HA -0.294 4.056 4.350 -0.001 0.000 0.214 25 E C 0.662 177.403 176.600 0.234 0.000 1.303 25 E CA 0.767 57.372 56.400 0.341 0.000 0.714 25 E CB -2.172 27.677 29.700 0.249 0.000 1.130 25 E HN 0.391 nan 8.360 nan 0.000 0.356 26 G N 0.485 109.293 108.800 0.013 0.000 2.212 26 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.267 26 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.267 26 G C -0.053 174.859 174.900 0.020 0.000 1.002 26 G CA 0.435 45.448 45.100 -0.146 0.000 0.729 26 G HN 0.660 nan 8.290 nan 0.000 0.517 27 D N -0.529 119.919 120.400 0.080 0.000 2.365 27 D HA 0.320 4.959 4.640 -0.001 0.000 0.237 27 D C 1.025 177.400 176.300 0.126 0.000 1.190 27 D CA -0.794 53.267 54.000 0.102 0.000 0.867 27 D CB 0.094 40.946 40.800 0.087 0.000 1.050 27 D HN 0.002 nan 8.370 nan 0.000 0.491 28 F N 3.183 123.117 119.950 -0.027 0.000 2.502 28 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 28 F C 2.288 178.076 175.800 -0.021 0.000 1.111 28 F CA 1.105 59.086 58.000 -0.031 0.000 1.445 28 F CB -0.021 38.953 39.000 -0.042 0.000 1.081 28 F HN 0.373 nan 8.300 nan 0.000 0.558 29 S N -1.028 114.627 115.700 -0.076 0.000 2.527 29 S HA -0.043 4.426 4.470 -0.001 0.000 0.222 29 S C 1.736 176.253 174.600 -0.138 0.000 0.985 29 S CA 0.357 58.460 58.200 -0.161 0.000 0.921 29 S CB -0.430 62.737 63.200 -0.055 0.000 0.772 29 S HN 0.452 nan 8.310 nan 0.000 0.529 30 K N 0.628 120.981 120.400 -0.078 0.000 2.356 30 K HA 0.289 4.609 4.320 -0.001 0.000 0.195 30 K C 0.456 177.026 176.600 -0.051 0.000 1.037 30 K CA 0.038 56.300 56.287 -0.042 0.000 1.014 30 K CB 0.274 32.781 32.500 0.011 0.000 0.815 30 K HN 0.308 nan 8.250 nan 0.000 0.507 31 V N 2.207 122.065 119.914 -0.093 0.000 2.715 31 V HA -0.006 4.113 4.120 -0.001 0.000 0.299 31 V C -0.095 175.944 176.094 -0.092 0.000 1.054 31 V CA -0.061 62.204 62.300 -0.058 0.000 1.077 31 V CB 1.150 32.957 31.823 -0.028 0.000 0.972 31 V HN 0.227 nan 8.190 nan 0.000 0.484 32 S N 4.605 120.292 115.700 -0.021 0.000 2.715 32 S HA -0.076 4.394 4.470 -0.001 0.000 0.318 32 S C 1.455 176.025 174.600 -0.050 0.000 1.242 32 S CA 0.505 58.694 58.200 -0.017 0.000 1.044 32 S CB 0.692 63.909 63.200 0.027 0.000 0.760 32 S HN 1.180 nan 8.310 nan 0.000 0.501 33 S N 2.480 118.145 115.700 -0.059 0.000 2.406 33 S HA -0.134 4.335 4.470 -0.001 0.000 0.228 33 S C 1.375 175.962 174.600 -0.022 0.000 1.020 33 S CA 0.647 58.801 58.200 -0.076 0.000 0.965 33 S CB -0.396 62.763 63.200 -0.069 0.000 0.798 33 S HN 0.870 nan 8.310 nan 0.000 0.488 34 N N 1.801 120.507 118.700 0.010 0.000 2.567 34 N HA 0.016 4.755 4.740 -0.001 0.000 0.195 34 N C 1.021 176.581 175.510 0.083 0.000 1.242 34 N CA 0.395 53.470 53.050 0.041 0.000 0.884 34 N CB -0.311 38.200 38.487 0.039 0.000 1.007 34 N HN 0.481 nan 8.380 nan 0.000 0.450 35 L N -0.687 120.597 121.223 0.101 0.000 2.817 35 L HA 0.212 4.552 4.340 -0.001 0.000 0.248 35 L C 0.823 177.882 176.870 0.314 0.000 1.133 35 L CA -0.014 54.948 54.840 0.203 0.000 0.935 35 L CB 0.324 42.508 42.059 0.208 0.000 1.266 35 L HN -0.073 nan 8.230 nan 0.000 0.535 36 K N 2.246 122.723 120.400 0.127 0.000 2.911 36 K HA 0.089 4.408 4.320 -0.001 0.000 0.239 36 K C 0.070 176.696 176.600 0.043 0.000 1.090 36 K CA -0.073 56.190 56.287 -0.041 0.000 1.225 36 K CB -0.041 32.308 32.500 -0.251 0.000 1.087 36 K HN 0.290 nan 8.250 nan 0.000 0.464 37 K N -0.055 120.519 120.400 0.290 0.000 2.106 37 K HA 0.398 4.717 4.320 -0.001 0.000 0.246 37 K C -2.799 174.102 176.600 0.502 0.000 0.987 37 K CA -2.249 54.207 56.287 0.281 0.000 0.904 37 K CB 0.327 32.957 32.500 0.217 0.000 1.071 37 K HN -0.290 nan 8.250 nan 0.000 0.453 38 P HA -0.087 nan 4.420 nan 0.000 0.264 38 P C -1.052 176.486 177.300 0.396 0.000 1.179 38 P CA 0.380 63.751 63.100 0.452 0.000 0.763 38 P CB 0.314 32.184 31.700 0.284 0.000 0.806 39 L N 3.271 124.690 121.223 0.327 0.000 2.294 39 L HA 0.371 4.710 4.340 -0.001 0.000 0.283 39 L C 0.659 177.611 176.870 0.136 0.000 1.015 39 L CA -0.579 54.341 54.840 0.133 0.000 0.831 39 L CB 1.149 43.129 42.059 -0.131 0.000 1.217 39 L HN 0.262 nan 8.230 nan 0.000 0.420 40 K N 4.278 124.746 120.400 0.115 0.000 2.264 40 K HA 0.498 4.818 4.320 -0.001 0.000 0.277 40 K C -0.913 175.735 176.600 0.081 0.000 1.067 40 K CA -0.444 55.911 56.287 0.113 0.000 0.900 40 K CB 0.628 33.186 32.500 0.096 0.000 1.124 40 K HN 0.762 nan 8.250 nan 0.000 0.469 41 C N 2.367 121.741 119.300 0.123 0.000 2.712 41 C HA 0.450 4.909 4.460 -0.001 0.000 0.308 41 C C -0.665 174.420 174.990 0.157 0.000 1.201 41 C CA -1.597 57.493 59.018 0.121 0.000 1.554 41 C CB -0.097 27.765 27.740 0.203 0.000 2.117 41 C HN 0.824 nan 8.230 nan 0.000 0.480 42 Y N 1.748 122.051 120.300 0.005 0.000 2.335 42 Y HA 0.530 5.080 4.550 -0.001 0.000 0.331 42 Y C -0.109 175.770 175.900 -0.034 0.000 1.094 42 Y CA -0.477 57.613 58.100 -0.017 0.000 1.253 42 Y CB 0.858 39.283 38.460 -0.059 0.000 1.203 42 Y HN 0.673 nan 8.280 nan 0.000 0.508 43 V N 8.840 128.310 119.914 -0.740 0.000 2.372 43 V HA 0.083 4.203 4.120 -0.001 0.000 0.261 43 V C 1.123 176.555 176.094 -1.104 0.000 1.055 43 V CA -0.247 61.597 62.300 -0.760 0.000 0.930 43 V CB 0.684 32.188 31.823 -0.532 0.000 1.031 43 V HN 0.946 nan 8.190 nan 0.000 0.479 44 K N 3.910 123.846 120.400 -0.774 0.000 2.076 44 K HA 0.057 4.376 4.320 -0.001 0.000 0.204 44 K C 0.445 176.792 176.600 -0.421 0.000 1.051 44 K CA 1.072 57.036 56.287 -0.537 0.000 0.949 44 K CB 0.429 32.727 32.500 -0.337 0.000 0.726 44 K HN 0.803 nan 8.250 nan 0.000 0.443 45 E N -1.534 118.389 120.200 -0.462 0.000 2.429 45 E HA 0.109 4.458 4.350 -0.001 0.000 0.276 45 E C -0.566 175.764 176.600 -0.449 0.000 0.953 45 E CA -0.326 55.871 56.400 -0.338 0.000 0.787 45 E CB 2.092 31.650 29.700 -0.237 0.000 1.307 45 E HN 0.148 nan 8.360 nan 0.000 0.458 46 S N -0.182 115.412 115.700 -0.178 0.000 2.651 46 S HA 0.209 4.679 4.470 -0.001 0.000 0.259 46 S C -0.384 174.412 174.600 0.327 0.000 1.073 46 S CA -0.215 58.020 58.200 0.058 0.000 1.090 46 S CB 0.529 63.818 63.200 0.149 0.000 1.042 46 S HN 0.533 nan 8.310 nan 0.000 0.581 47 Y N 1.191 121.500 120.300 0.015 0.000 2.521 47 Y HA 0.498 5.047 4.550 -0.001 0.000 0.326 47 Y C -2.840 173.006 175.900 -0.091 0.000 1.176 47 Y CA -1.399 56.677 58.100 -0.040 0.000 1.079 47 Y CB 1.118 39.557 38.460 -0.035 0.000 1.341 47 Y HN -0.091 nan 8.280 nan 0.000 0.456 48 P HA 0.062 nan 4.420 nan 0.000 0.237 48 P C -0.875 175.955 177.300 -0.783 0.000 1.178 48 P CA 1.206 63.499 63.100 -1.346 0.000 0.766 48 P CB 0.181 31.197 31.700 -1.140 0.000 0.876 49 H N -0.949 118.031 119.070 -0.150 0.000 2.547 49 H HA 0.230 4.786 4.556 -0.001 0.000 0.342 49 H C -1.064 174.277 175.328 0.021 0.000 1.048 49 H CA -0.969 55.069 56.048 -0.017 0.000 1.204 49 H CB 1.058 30.861 29.762 0.067 0.000 1.493 49 H HN -0.071 nan 8.280 nan 0.000 0.511 50 F N 4.831 124.801 119.950 0.032 0.000 2.368 50 F HA 0.287 4.814 4.527 -0.001 0.000 0.362 50 F C -0.737 175.030 175.800 -0.055 0.000 1.137 50 F CA -0.471 57.528 58.000 -0.002 0.000 1.161 50 F CB 0.033 39.057 39.000 0.041 0.000 1.265 50 F HN 0.291 nan 8.300 nan 0.000 0.530 51 L N 7.461 128.504 121.223 -0.300 0.000 2.333 51 L HA 0.641 4.980 4.340 -0.001 0.000 0.280 51 L C -0.614 176.082 176.870 -0.289 0.000 1.004 51 L CA -1.222 53.492 54.840 -0.210 0.000 0.820 51 L CB 1.648 43.514 42.059 -0.321 0.000 1.247 51 L HN 0.347 nan 8.230 nan 0.000 0.416 52 V N -0.427 119.445 119.914 -0.069 0.000 2.881 52 V HA 0.902 5.021 4.120 -0.001 0.000 0.316 52 V C 0.026 176.261 176.094 0.234 0.000 1.070 52 V CA -0.396 61.899 62.300 -0.008 0.000 0.976 52 V CB 1.777 33.654 31.823 0.091 0.000 1.038 52 V HN 0.844 nan 8.190 nan 0.000 0.446 53 T N -0.719 113.966 114.554 0.217 0.000 2.930 53 T HA 0.589 4.938 4.350 -0.001 0.000 0.290 53 T C -0.199 174.520 174.700 0.032 0.000 1.052 53 T CA 0.121 62.368 62.100 0.245 0.000 1.017 53 T CB 1.930 70.908 68.868 0.183 0.000 1.137 53 T HN 0.972 nan 8.240 nan 0.000 0.511 54 D N -1.124 119.129 120.400 -0.244 0.000 2.479 54 D HA 0.306 4.945 4.640 -0.001 0.000 0.218 54 D C 1.439 177.600 176.300 -0.232 0.000 1.177 54 D CA 0.223 53.914 54.000 -0.516 0.000 0.830 54 D CB -0.219 39.831 40.800 -1.251 0.000 1.014 54 D HN 1.225 nan 8.370 nan 0.000 0.503 55 G N -0.144 108.527 108.800 -0.215 0.000 2.232 55 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.226 55 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.226 55 G C 0.480 174.948 174.900 -0.719 0.000 0.996 55 G CA 0.291 45.130 45.100 -0.435 0.000 0.626 55 G HN 0.375 nan 8.290 nan 0.000 0.509 56 Y N -1.267 118.900 120.300 -0.222 0.000 2.731 56 Y HA 0.627 5.177 4.550 -0.001 0.000 0.269 56 Y C 0.904 176.407 175.900 -0.661 0.000 1.156 56 Y CA -0.332 57.513 58.100 -0.425 0.000 1.191 56 Y CB 0.567 38.780 38.460 -0.413 0.000 1.382 56 Y HN 0.174 nan 8.280 nan 0.000 0.477 57 F N -0.393 119.589 119.950 0.054 0.000 2.640 57 F HA 0.509 5.036 4.527 -0.001 0.000 0.324 57 F C -0.890 174.983 175.800 0.121 0.000 1.077 57 F CA -1.832 56.161 58.000 -0.013 0.000 0.965 57 F CB 1.660 40.577 39.000 -0.139 0.000 1.351 57 F HN -0.222 nan 8.300 nan 0.000 0.487 58 F N 0.702 120.812 119.950 0.266 0.000 2.546 58 F HA 0.898 5.424 4.527 -0.001 0.000 0.320 58 F C -1.151 174.718 175.800 0.114 0.000 1.076 58 F CA -1.671 56.438 58.000 0.182 0.000 0.928 58 F CB 1.029 40.077 39.000 0.079 0.000 1.189 58 F HN 0.413 nan 8.300 nan 0.000 0.465 59 V N -0.213 119.888 119.914 0.312 0.000 3.078 59 V HA 0.961 5.080 4.120 -0.001 0.000 0.311 59 V C -0.754 175.379 176.094 0.064 0.000 1.138 59 V CA -1.071 61.267 62.300 0.065 0.000 1.007 59 V CB 1.161 32.764 31.823 -0.367 0.000 1.045 59 V HN 1.455 nan 8.190 nan 0.000 0.432 60 A N 3.821 126.641 122.820 -0.000 0.000 2.260 60 A HA 0.830 5.149 4.320 -0.001 0.000 0.312 60 A C -2.321 175.065 177.584 -0.330 0.000 1.321 60 A CA -1.627 50.313 52.037 -0.161 0.000 0.928 60 A CB 0.151 18.987 19.000 -0.274 0.000 1.158 60 A HN 0.795 nan 8.150 nan 0.000 0.542 61 P HA 0.275 nan 4.420 nan 0.000 0.285 61 P C -1.447 175.267 177.300 -0.977 0.000 1.259 61 P CA -0.026 62.703 63.100 -0.619 0.000 0.794 61 P CB 0.626 31.897 31.700 -0.714 0.000 0.940 62 Y N 2.327 122.232 120.300 -0.657 0.000 2.417 62 Y HA 0.351 4.900 4.550 -0.001 0.000 0.336 62 Y C 0.403 175.965 175.900 -0.564 0.000 0.961 62 Y CA -0.449 57.344 58.100 -0.513 0.000 1.215 62 Y CB 0.357 38.642 38.460 -0.292 0.000 1.120 62 Y HN 0.203 nan 8.280 nan 0.000 0.499 63 F N 1.445 121.284 119.950 -0.186 0.000 2.412 63 F HA 0.330 4.856 4.527 -0.001 0.000 0.348 63 F C 1.061 176.816 175.800 -0.075 0.000 1.102 63 F CA -0.941 56.942 58.000 -0.196 0.000 1.196 63 F CB 0.824 39.638 39.000 -0.311 0.000 1.144 63 F HN 0.361 nan 8.300 nan 0.000 0.541 64 T N -1.113 113.529 114.554 0.146 0.000 2.882 64 T HA 0.164 4.513 4.350 -0.001 0.000 0.287 64 T C 1.082 175.860 174.700 0.130 0.000 1.014 64 T CA -0.916 61.263 62.100 0.131 0.000 1.049 64 T CB 1.277 70.255 68.868 0.184 0.000 1.001 64 T HN 0.774 nan 8.240 nan 0.000 0.525 65 K N 0.317 120.774 120.400 0.096 0.000 2.280 65 K HA -0.138 4.181 4.320 -0.001 0.000 0.202 65 K C 1.907 178.550 176.600 0.071 0.000 1.047 65 K CA 1.231 57.560 56.287 0.069 0.000 0.942 65 K CB 0.022 32.556 32.500 0.056 0.000 0.739 65 K HN 0.672 nan 8.250 nan 0.000 0.457 66 E N 0.395 120.657 120.200 0.103 0.000 2.046 66 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 66 E C 2.075 178.755 176.600 0.134 0.000 0.982 66 E CA 1.132 57.597 56.400 0.108 0.000 0.800 66 E CB -0.568 29.205 29.700 0.122 0.000 0.756 66 E HN 0.359 nan 8.360 nan 0.000 0.449 67 A N 2.331 125.269 122.820 0.197 0.000 1.917 67 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 67 A C 2.638 180.352 177.584 0.216 0.000 1.182 67 A CA 2.605 54.809 52.037 0.278 0.000 0.633 67 A CB -1.037 18.198 19.000 0.392 0.000 0.819 67 A HN 0.225 nan 8.150 nan 0.000 0.448 68 V N -1.902 118.055 119.914 0.071 0.000 2.453 68 V HA -0.177 3.943 4.120 -0.001 0.000 0.247 68 V C 1.874 177.818 176.094 -0.250 0.000 1.048 68 V CA 2.092 64.293 62.300 -0.165 0.000 1.049 68 V CB -1.094 30.569 31.823 -0.266 0.000 0.672 68 V HN 0.450 nan 8.190 nan 0.000 0.457 69 N N 0.732 119.383 118.700 -0.082 0.000 2.188 69 N HA -0.160 4.580 4.740 -0.001 0.000 0.184 69 N C 1.953 177.494 175.510 0.051 0.000 1.018 69 N CA 1.810 54.852 53.050 -0.013 0.000 0.858 69 N CB -0.381 38.125 38.487 0.032 0.000 0.989 69 N HN 0.755 nan 8.380 nan 0.000 0.426 70 E N 0.086 120.332 120.200 0.076 0.000 2.106 70 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 70 E C 1.745 178.412 176.600 0.112 0.000 0.984 70 E CA 0.560 57.014 56.400 0.090 0.000 0.806 70 E CB -0.125 29.646 29.700 0.118 0.000 0.750 70 E HN 0.249 nan 8.360 nan 0.000 0.458 71 F N 1.436 121.363 119.950 -0.039 0.000 2.051 71 F HA -0.205 4.321 4.527 -0.001 0.000 0.296 71 F C 2.160 178.063 175.800 0.172 0.000 1.122 71 F CA 2.217 60.200 58.000 -0.028 0.000 1.201 71 F CB -0.461 38.334 39.000 -0.342 0.000 0.978 71 F HN 0.135 nan 8.300 nan 0.000 0.472 72 H N -0.881 118.331 119.070 0.236 0.000 2.518 72 H HA -0.079 4.476 4.556 -0.001 0.000 0.292 72 H C 2.096 177.423 175.328 -0.002 0.000 1.068 72 H CA 0.279 56.400 56.048 0.120 0.000 1.275 72 H CB -0.070 29.766 29.762 0.123 0.000 1.375 72 H HN 0.417 nan 8.280 nan 0.000 0.563 73 A N 1.270 124.145 122.820 0.091 0.000 1.861 73 A HA -0.063 4.256 4.320 -0.001 0.000 0.212 73 A C 2.051 179.547 177.584 -0.147 0.000 1.199 73 A CA 0.771 52.799 52.037 -0.015 0.000 0.613 73 A CB 0.023 19.018 19.000 -0.009 0.000 0.846 73 A HN 0.217 nan 8.150 nan 0.000 0.446 74 K N -1.562 118.681 120.400 -0.262 0.000 2.365 74 K HA 0.099 4.418 4.320 -0.001 0.000 0.197 74 K C -0.872 175.087 176.600 -1.069 0.000 1.042 74 K CA 0.519 56.419 56.287 -0.645 0.000 0.987 74 K CB 0.067 32.102 32.500 -0.774 0.000 0.779 74 K HN 0.475 nan 8.250 nan 0.000 0.484 75 F N -0.155 119.588 119.950 -0.346 0.000 2.710 75 F HA 0.276 4.802 4.527 -0.001 0.000 0.345 75 F C -2.264 173.391 175.800 -0.243 0.000 1.362 75 F CA -2.182 55.592 58.000 -0.376 0.000 1.175 75 F CB 1.526 40.097 39.000 -0.716 0.000 1.561 75 F HN -0.189 nan 8.300 nan 0.000 0.593 76 P HA -0.096 nan 4.420 nan 0.000 0.218 76 P C 0.777 178.062 177.300 -0.025 0.000 1.149 76 P CA 1.229 64.305 63.100 -0.039 0.000 0.817 76 P CB 0.268 31.934 31.700 -0.056 0.000 0.785 77 N N -0.422 118.275 118.700 -0.005 0.000 2.362 77 N HA 0.078 4.817 4.740 -0.001 0.000 0.211 77 N C -0.547 174.986 175.510 0.037 0.000 1.170 77 N CA 0.387 53.442 53.050 0.007 0.000 0.828 77 N CB 0.436 38.928 38.487 0.008 0.000 1.034 77 N HN 0.051 nan 8.380 nan 0.000 0.475 78 V N 0.721 120.672 119.914 0.062 0.000 2.569 78 V HA 0.253 4.373 4.120 -0.001 0.000 0.301 78 V C -0.377 175.845 176.094 0.213 0.000 1.044 78 V CA -1.045 61.332 62.300 0.128 0.000 0.874 78 V CB 2.170 34.067 31.823 0.123 0.000 1.002 78 V HN 0.094 nan 8.190 nan 0.000 0.424 79 N N 3.819 122.609 118.700 0.149 0.000 2.419 79 N HA 0.480 5.220 4.740 -0.001 0.000 0.277 79 N C 0.925 176.522 175.510 0.144 0.000 1.006 79 N CA -0.654 52.463 53.050 0.112 0.000 0.923 79 N CB 2.333 40.830 38.487 0.016 0.000 1.140 79 N HN 0.593 nan 8.380 nan 0.000 0.488 80 I N 1.605 122.230 120.570 0.093 0.000 2.226 80 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 80 I C 1.668 177.851 176.117 0.111 0.000 1.100 80 I CA 1.113 62.383 61.300 -0.050 0.000 1.374 80 I CB -0.026 37.761 38.000 -0.354 0.000 1.057 80 I HN 0.402 nan 8.210 nan 0.000 0.413 81 V N 0.465 120.443 119.914 0.106 0.000 3.383 81 V HA -0.173 3.946 4.120 -0.001 0.000 0.272 81 V C 0.560 176.756 176.094 0.170 0.000 1.181 81 V CA 1.344 63.756 62.300 0.187 0.000 1.171 81 V CB -0.992 30.926 31.823 0.158 0.000 0.800 81 V HN 0.409 nan 8.190 nan 0.000 0.515 82 D N -0.566 119.916 120.400 0.136 0.000 2.599 82 D HA 0.257 4.896 4.640 -0.001 0.000 0.249 82 D C 1.181 177.541 176.300 0.100 0.000 1.313 82 D CA -0.050 54.011 54.000 0.102 0.000 0.815 82 D CB 0.973 41.814 40.800 0.068 0.000 1.077 82 D HN 0.361 nan 8.370 nan 0.000 0.492 83 L N 0.685 121.991 121.223 0.137 0.000 2.629 83 L HA 0.092 4.431 4.340 -0.001 0.000 0.230 83 L C 0.650 177.510 176.870 -0.015 0.000 1.151 83 L CA 0.365 55.272 54.840 0.111 0.000 0.924 83 L CB -0.206 41.992 42.059 0.232 0.000 1.137 83 L HN -0.201 nan 8.230 nan 0.000 0.457 84 T N 0.585 115.111 114.554 -0.047 0.000 2.934 84 T HA -0.122 4.227 4.350 -0.001 0.000 0.306 84 T C 1.031 175.668 174.700 -0.105 0.000 1.042 84 T CA 0.449 62.465 62.100 -0.139 0.000 1.145 84 T CB 0.514 69.336 68.868 -0.077 0.000 0.982 84 T HN 0.405 nan 8.240 nan 0.000 0.544 85 D N -0.050 120.232 120.400 -0.197 0.000 2.978 85 D HA -0.157 4.482 4.640 -0.001 0.000 0.205 85 D C 0.021 176.389 176.300 0.113 0.000 1.093 85 D CA 1.168 55.179 54.000 0.019 0.000 1.006 85 D CB -0.135 40.724 40.800 0.098 0.000 1.116 85 D HN 0.394 nan 8.370 nan 0.000 0.419 86 K N 0.313 120.697 120.400 -0.026 0.000 2.168 86 K HA 0.582 4.902 4.320 -0.001 0.000 0.239 86 K C -0.085 176.549 176.600 0.056 0.000 0.999 86 K CA -0.614 55.707 56.287 0.057 0.000 0.900 86 K CB 2.151 34.685 32.500 0.056 0.000 1.111 86 K HN 0.018 nan 8.250 nan 0.000 0.452 87 V N 2.373 122.362 119.914 0.124 0.000 2.667 87 V HA 0.620 4.740 4.120 -0.001 0.000 0.308 87 V C -0.505 175.678 176.094 0.148 0.000 1.048 87 V CA -0.754 61.634 62.300 0.146 0.000 0.928 87 V CB 1.163 33.083 31.823 0.161 0.000 1.004 87 V HN 0.691 nan 8.190 nan 0.000 0.444 88 I N 3.688 124.367 120.570 0.183 0.000 2.934 88 I HA 0.818 4.987 4.170 -0.001 0.000 0.306 88 I C -1.458 174.803 176.117 0.239 0.000 1.110 88 I CA -1.010 60.439 61.300 0.248 0.000 1.019 88 I CB 2.472 40.712 38.000 0.399 0.000 1.227 88 I HN 0.321 nan 8.210 nan 0.000 0.434 89 V N 4.767 124.840 119.914 0.264 0.000 2.409 89 V HA 0.415 4.534 4.120 -0.001 0.000 0.290 89 V C -0.097 176.194 176.094 0.328 0.000 1.017 89 V CA -0.307 62.142 62.300 0.249 0.000 0.841 89 V CB 1.502 33.444 31.823 0.198 0.000 1.003 89 V HN 0.519 nan 8.190 nan 0.000 0.426 90 I N 4.855 125.620 120.570 0.325 0.000 2.308 90 I HA 0.283 4.452 4.170 -0.001 0.000 0.293 90 I C 1.098 177.495 176.117 0.467 0.000 1.078 90 I CA -0.156 61.384 61.300 0.399 0.000 1.292 90 I CB 0.653 38.817 38.000 0.273 0.000 1.423 90 I HN 0.593 nan 8.210 nan 0.000 0.493 91 N N 4.539 123.492 118.700 0.421 0.000 2.290 91 N HA -0.056 4.684 4.740 -0.001 0.000 0.179 91 N C 0.394 176.117 175.510 0.354 0.000 1.016 91 N CA 0.878 54.143 53.050 0.358 0.000 0.871 91 N CB 0.170 38.815 38.487 0.263 0.000 0.987 91 N HN 0.614 nan 8.380 nan 0.000 0.431 92 N N 0.445 119.375 118.700 0.383 0.000 2.491 92 N HA 0.138 4.877 4.740 -0.001 0.000 0.274 92 N C -1.330 174.435 175.510 0.426 0.000 1.023 92 N CA -0.643 52.584 53.050 0.296 0.000 0.902 92 N CB 1.198 39.839 38.487 0.256 0.000 1.267 92 N HN 0.092 nan 8.380 nan 0.000 0.503 93 W N 1.810 123.252 121.300 0.236 0.000 3.062 93 W HA 0.640 5.299 4.660 -0.001 0.000 0.336 93 W C -1.434 175.143 176.519 0.098 0.000 1.224 93 W CA -1.041 56.367 57.345 0.106 0.000 1.159 93 W CB 0.611 30.093 29.460 0.037 0.000 1.454 93 W HN 0.382 nan 8.180 nan 0.000 0.569 94 S N 0.670 116.441 115.700 0.117 0.000 2.579 94 S HA 0.819 5.289 4.470 -0.001 0.000 0.272 94 S C -1.412 172.874 174.600 -0.523 0.000 1.141 94 S CA -0.951 57.020 58.200 -0.382 0.000 0.843 94 S CB 2.332 65.402 63.200 -0.218 0.000 1.122 94 S HN 0.520 nan 8.310 nan 0.000 0.468 95 L N 1.198 121.683 121.223 -1.229 0.000 2.333 95 L HA 0.816 5.155 4.340 -0.001 0.000 0.269 95 L C -0.457 176.058 176.870 -0.592 0.000 1.010 95 L CA -0.616 53.790 54.840 -0.722 0.000 0.818 95 L CB 1.892 43.641 42.059 -0.517 0.000 1.306 95 L HN 1.038 nan 8.230 nan 0.000 0.430 96 E N 1.418 121.367 120.200 -0.418 0.000 2.400 96 E HA 0.402 4.751 4.350 -0.001 0.000 0.285 96 E C -1.908 174.492 176.600 -0.333 0.000 1.005 96 E CA -0.954 55.262 56.400 -0.306 0.000 0.816 96 E CB 1.807 31.370 29.700 -0.228 0.000 1.220 96 E HN 0.157 nan 8.360 nan 0.000 0.426 97 L N 1.873 122.897 121.223 -0.330 0.000 2.395 97 L HA 0.515 4.854 4.340 -0.001 0.000 0.269 97 L C -0.166 176.601 176.870 -0.172 0.000 1.133 97 L CA 0.087 54.673 54.840 -0.423 0.000 0.812 97 L CB 0.684 42.255 42.059 -0.814 0.000 1.125 97 L HN 0.537 nan 8.230 nan 0.000 0.452 98 R N 2.872 123.272 120.500 -0.166 0.000 2.626 98 R HA 0.408 4.747 4.340 -0.001 0.000 0.274 98 R C -1.057 175.215 176.300 -0.048 0.000 1.031 98 R CA -0.864 55.190 56.100 -0.078 0.000 0.898 98 R CB 1.897 32.095 30.300 -0.169 0.000 1.222 98 R HN 0.561 nan 8.270 nan 0.000 0.455 99 R N 1.344 121.843 120.500 -0.002 0.000 2.265 99 R HA 0.423 4.762 4.340 -0.001 0.000 0.314 99 R C 0.377 176.655 176.300 -0.036 0.000 1.053 99 R CA -0.454 55.641 56.100 -0.009 0.000 0.931 99 R CB 0.946 31.248 30.300 0.003 0.000 1.024 99 R HN 0.460 nan 8.270 nan 0.000 0.457 100 V N -0.692 119.199 119.914 -0.037 0.000 3.156 100 V HA 0.448 4.567 4.120 -0.001 0.000 0.310 100 V C -0.682 175.400 176.094 -0.020 0.000 1.234 100 V CA -1.280 60.995 62.300 -0.041 0.000 1.065 100 V CB 2.282 34.061 31.823 -0.073 0.000 1.088 100 V HN 0.589 nan 8.190 nan 0.000 0.451 101 N N 0.871 119.562 118.700 -0.014 0.000 2.645 101 N HA 0.291 5.030 4.740 -0.001 0.000 0.233 101 N C 0.918 176.430 175.510 0.005 0.000 1.058 101 N CA 0.437 53.489 53.050 0.002 0.000 0.942 101 N CB 0.803 39.297 38.487 0.011 0.000 1.210 101 N HN 0.730 nan 8.380 nan 0.000 0.512 102 S N 1.738 117.441 115.700 0.004 0.000 2.462 102 S HA -0.168 4.302 4.470 -0.001 0.000 0.243 102 S C 1.686 176.318 174.600 0.053 0.000 1.003 102 S CA 1.251 59.465 58.200 0.023 0.000 0.970 102 S CB -0.028 63.187 63.200 0.024 0.000 0.762 102 S HN 0.729 nan 8.310 nan 0.000 0.510 103 A N 0.685 123.531 122.820 0.044 0.000 2.119 103 A HA -0.003 4.316 4.320 -0.001 0.000 0.217 103 A C 1.855 179.479 177.584 0.065 0.000 1.153 103 A CA 0.889 52.959 52.037 0.055 0.000 0.692 103 A CB -0.083 18.942 19.000 0.042 0.000 0.799 103 A HN 0.551 nan 8.150 nan 0.000 0.458 104 E N -1.334 118.902 120.200 0.059 0.000 2.421 104 E HA 0.165 4.515 4.350 -0.001 0.000 0.209 104 E C -0.696 175.954 176.600 0.085 0.000 0.871 104 E CA -0.020 56.423 56.400 0.071 0.000 1.064 104 E CB 0.875 30.606 29.700 0.051 0.000 1.075 104 E HN 0.237 nan 8.360 nan 0.000 0.513 105 V N 3.389 123.326 119.914 0.038 0.000 2.318 105 V HA 0.068 4.187 4.120 -0.001 0.000 0.271 105 V C 0.268 176.340 176.094 -0.036 0.000 1.030 105 V CA -0.282 61.992 62.300 -0.042 0.000 0.844 105 V CB 0.209 31.969 31.823 -0.105 0.000 1.015 105 V HN 0.281 nan 8.190 nan 0.000 0.460 106 F N 2.474 122.398 119.950 -0.044 0.000 2.748 106 F HA 0.049 4.576 4.527 -0.001 0.000 0.299 106 F C 1.616 177.401 175.800 -0.025 0.000 1.154 106 F CA 0.590 58.583 58.000 -0.012 0.000 1.446 106 F CB -0.655 38.341 39.000 -0.007 0.000 1.112 106 F HN 0.455 nan 8.300 nan 0.000 0.584 107 T N -1.344 112.867 114.554 -0.572 0.000 3.273 107 T HA 0.419 4.768 4.350 -0.001 0.000 0.254 107 T C 0.280 174.289 174.700 -1.152 0.000 1.002 107 T CA 0.147 61.887 62.100 -0.599 0.000 0.913 107 T CB -0.938 67.587 68.868 -0.571 0.000 1.056 107 T HN 0.397 nan 8.240 nan 0.000 0.576 108 S N -0.155 115.128 115.700 -0.696 0.000 2.732 108 S HA 0.796 5.266 4.470 -0.001 0.000 0.293 108 S C -1.731 172.933 174.600 0.106 0.000 1.159 108 S CA -0.971 56.865 58.200 -0.607 0.000 0.847 108 S CB 2.039 65.065 63.200 -0.290 0.000 1.169 108 S HN 0.366 nan 8.310 nan 0.000 0.501 109 Y N -0.257 120.101 120.300 0.097 0.000 2.474 109 Y HA 0.533 5.083 4.550 -0.001 0.000 0.326 109 Y C -0.064 175.880 175.900 0.073 0.000 1.160 109 Y CA 0.078 58.257 58.100 0.131 0.000 1.056 109 Y CB 1.374 39.947 38.460 0.189 0.000 1.330 109 Y HN 1.916 nan 8.280 nan 0.000 0.447 110 A N 3.877 126.358 122.820 -0.565 0.000 2.783 110 A HA -0.307 4.012 4.320 -0.001 0.000 0.292 110 A C 0.639 178.169 177.584 -0.090 0.000 1.495 110 A CA 1.495 53.300 52.037 -0.387 0.000 0.787 110 A CB -2.358 16.392 19.000 -0.416 0.000 1.017 110 A HN 1.463 nan 8.150 nan 0.000 0.516 111 N N -2.961 115.709 118.700 -0.051 0.000 2.741 111 N HA -0.180 4.559 4.740 -0.001 0.000 0.250 111 N C -0.360 175.148 175.510 -0.003 0.000 1.115 111 N CA 1.898 54.945 53.050 -0.005 0.000 0.724 111 N CB -1.309 37.196 38.487 0.029 0.000 1.090 111 N HN 0.901 nan 8.380 nan 0.000 0.558 112 L N -0.439 120.792 121.223 0.014 0.000 2.388 112 L HA 0.593 4.933 4.340 -0.001 0.000 0.264 112 L C -0.010 176.919 176.870 0.097 0.000 0.998 112 L CA -0.628 54.232 54.840 0.033 0.000 0.817 112 L CB 2.607 44.708 42.059 0.070 0.000 1.338 112 L HN 0.081 nan 8.230 nan 0.000 0.414 113 E N 1.648 121.876 120.200 0.047 0.000 2.321 113 E HA 0.650 4.999 4.350 -0.001 0.000 0.278 113 E C -1.673 174.958 176.600 0.051 0.000 0.902 113 E CA -0.738 55.683 56.400 0.035 0.000 0.758 113 E CB 2.336 31.916 29.700 -0.200 0.000 1.213 113 E HN 0.655 nan 8.360 nan 0.000 0.426 114 A N 4.952 127.977 122.820 0.340 0.000 2.280 114 A HA 0.492 4.812 4.320 -0.001 0.000 0.320 114 A C -0.358 177.174 177.584 -0.086 0.000 1.366 114 A CA -0.552 51.479 52.037 -0.010 0.000 0.938 114 A CB 0.377 19.409 19.000 0.052 0.000 1.157 114 A HN 0.583 nan 8.150 nan 0.000 0.536 115 R N 1.249 121.591 120.500 -0.263 0.000 2.404 115 R HA 0.397 4.737 4.340 -0.001 0.000 0.291 115 R C -0.922 175.238 176.300 -0.233 0.000 1.025 115 R CA -0.802 55.162 56.100 -0.227 0.000 0.991 115 R CB 1.417 31.409 30.300 -0.513 0.000 1.053 115 R HN 0.570 nan 8.270 nan 0.000 0.479 116 L N 5.004 126.193 121.223 -0.057 0.000 2.287 116 L HA 0.284 4.623 4.340 -0.001 0.000 0.280 116 L C -0.776 176.007 176.870 -0.145 0.000 1.055 116 L CA -0.251 54.509 54.840 -0.133 0.000 0.863 116 L CB 0.505 42.461 42.059 -0.171 0.000 1.245 116 L HN 0.443 nan 8.230 nan 0.000 0.432 117 I N 6.024 126.482 120.570 -0.187 0.000 2.436 117 I HA 0.147 4.316 4.170 -0.001 0.000 0.289 117 I C 0.078 175.982 176.117 -0.354 0.000 1.083 117 I CA -0.127 61.011 61.300 -0.271 0.000 1.372 117 I CB 0.881 38.702 38.000 -0.299 0.000 1.408 117 I HN 0.191 nan 8.210 nan 0.000 0.516 118 V N 7.514 127.195 119.914 -0.387 0.000 2.370 118 V HA 0.245 4.364 4.120 -0.001 0.000 0.279 118 V C 1.014 177.020 176.094 -0.147 0.000 1.029 118 V CA -0.461 61.698 62.300 -0.235 0.000 0.870 118 V CB 1.176 32.798 31.823 -0.335 0.000 0.984 118 V HN 0.648 nan 8.190 nan 0.000 0.451 119 H N 1.880 121.089 119.070 0.232 0.000 2.615 119 H HA 0.291 4.846 4.556 -0.001 0.000 0.275 119 H C 0.750 176.258 175.328 0.300 0.000 0.981 119 H CA 0.607 56.788 56.048 0.222 0.000 1.252 119 H CB 1.327 31.183 29.762 0.156 0.000 1.447 119 H HN 0.581 nan 8.280 nan 0.000 0.498 120 S N 0.284 116.275 115.700 0.485 0.000 2.626 120 S HA 0.449 4.918 4.470 -0.001 0.000 0.275 120 S C -1.677 173.270 174.600 0.578 0.000 1.175 120 S CA -0.803 57.683 58.200 0.478 0.000 0.982 120 S CB 0.132 63.531 63.200 0.331 0.000 1.093 120 S HN 0.247 nan 8.310 nan 0.000 0.472 121 F N 2.687 122.812 119.950 0.292 0.000 2.574 121 F HA 0.666 5.192 4.527 -0.001 0.000 0.313 121 F C -0.827 175.139 175.800 0.275 0.000 1.130 121 F CA -0.967 57.197 58.000 0.273 0.000 0.936 121 F CB 1.321 40.481 39.000 0.266 0.000 1.219 121 F HN 0.492 nan 8.300 nan 0.000 0.445 122 K N 5.291 125.778 120.400 0.145 0.000 2.183 122 K HA 0.473 4.792 4.320 -0.001 0.000 0.274 122 K C -2.851 173.687 176.600 -0.105 0.000 1.009 122 K CA -2.054 54.178 56.287 -0.092 0.000 0.888 122 K CB 1.781 34.336 32.500 0.092 0.000 1.078 122 K HN 0.455 nan 8.250 nan 0.000 0.459 123 P HA 0.191 nan 4.420 nan 0.000 0.284 123 P C -1.374 175.862 177.300 -0.106 0.000 1.432 123 P CA -0.639 62.374 63.100 -0.145 0.000 0.929 123 P CB 0.289 31.900 31.700 -0.148 0.000 1.158 124 N N 3.501 122.211 118.700 0.017 0.000 2.892 124 N HA 0.099 4.838 4.740 -0.001 0.000 0.300 124 N C 0.317 175.859 175.510 0.052 0.000 1.211 124 N CA 0.090 53.168 53.050 0.047 0.000 1.158 124 N CB -0.675 37.856 38.487 0.074 0.000 1.455 124 N HN 0.393 nan 8.380 nan 0.000 0.524 125 L N 1.064 122.310 121.223 0.038 0.000 2.615 125 L HA -0.120 4.219 4.340 -0.001 0.000 0.284 125 L C 1.233 178.135 176.870 0.053 0.000 1.237 125 L CA 0.434 55.304 54.840 0.049 0.000 0.905 125 L CB 0.128 42.215 42.059 0.047 0.000 1.149 125 L HN 0.636 nan 8.230 nan 0.000 0.499 126 Q N 1.563 121.397 119.800 0.056 0.000 2.478 126 Q HA -0.216 4.123 4.340 -0.001 0.000 0.286 126 Q C -0.130 175.899 176.000 0.048 0.000 1.299 126 Q CA 0.775 56.608 55.803 0.050 0.000 0.826 126 Q CB -0.478 28.285 28.738 0.041 0.000 1.199 126 Q HN 0.720 nan 8.270 nan 0.000 0.451 127 E N 0.952 121.187 120.200 0.058 0.000 2.092 127 E HA 0.346 4.695 4.350 -0.001 0.000 0.271 127 E C -0.707 175.922 176.600 0.048 0.000 0.919 127 E CA -0.796 55.635 56.400 0.052 0.000 0.760 127 E CB 0.766 30.502 29.700 0.060 0.000 1.106 127 E HN 0.117 nan 8.360 nan 0.000 0.408 128 R N 3.428 123.943 120.500 0.025 0.000 2.347 128 R HA 0.230 4.570 4.340 -0.001 0.000 0.304 128 R C -0.794 175.494 176.300 -0.021 0.000 1.072 128 R CA -0.302 55.799 56.100 0.002 0.000 0.980 128 R CB 0.282 30.576 30.300 -0.009 0.000 0.986 128 R HN 0.481 nan 8.270 nan 0.000 0.448 129 L N 3.503 124.689 121.223 -0.061 0.000 2.375 129 L HA 0.422 4.761 4.340 -0.001 0.000 0.268 129 L C -0.525 176.263 176.870 -0.138 0.000 1.058 129 L CA -0.380 54.401 54.840 -0.097 0.000 0.803 129 L CB 1.181 43.158 42.059 -0.138 0.000 1.212 129 L HN 0.678 nan 8.230 nan 0.000 0.451 130 N N 2.501 121.127 118.700 -0.123 0.000 2.479 130 N HA 0.226 4.965 4.740 -0.001 0.000 0.257 130 N C -2.432 172.973 175.510 -0.174 0.000 1.232 130 N CA -0.625 52.351 53.050 -0.124 0.000 0.920 130 N CB -0.262 38.164 38.487 -0.101 0.000 1.105 130 N HN 0.444 nan 8.380 nan 0.000 0.444 131 P HA 0.096 nan 4.420 nan 0.000 0.267 131 P C -0.471 176.719 177.300 -0.184 0.000 1.205 131 P CA -0.034 62.968 63.100 -0.163 0.000 0.765 131 P CB 0.587 32.219 31.700 -0.113 0.000 0.828 132 T N -0.443 113.980 114.554 -0.217 0.000 2.838 132 T HA 0.610 4.960 4.350 -0.001 0.000 0.292 132 T C -0.094 174.486 174.700 -0.200 0.000 1.113 132 T CA -1.318 60.628 62.100 -0.256 0.000 1.008 132 T CB 1.217 69.869 68.868 -0.360 0.000 1.259 132 T HN 0.461 nan 8.240 nan 0.000 0.520 133 R N -0.311 120.059 120.500 -0.218 0.000 2.774 133 R HA 0.303 4.642 4.340 -0.001 0.000 0.269 133 R C -0.640 175.612 176.300 -0.081 0.000 1.068 133 R CA -0.796 55.233 56.100 -0.117 0.000 1.180 133 R CB -0.054 30.176 30.300 -0.117 0.000 1.077 133 R HN 0.680 nan 8.270 nan 0.000 0.513 134 Y N 2.782 123.024 120.300 -0.098 0.000 2.544 134 Y HA 0.113 4.662 4.550 -0.001 0.000 0.330 134 Y C -1.806 174.069 175.900 -0.042 0.000 1.136 134 Y CA -1.703 56.366 58.100 -0.052 0.000 1.417 134 Y CB 0.564 39.008 38.460 -0.026 0.000 1.229 134 Y HN 0.554 nan 8.280 nan 0.000 0.532 135 P HA 0.103 nan 4.420 nan 0.000 0.271 135 P C -1.168 176.198 177.300 0.111 0.000 1.216 135 P CA 0.067 63.097 63.100 -0.116 0.000 0.771 135 P CB 1.231 32.911 31.700 -0.033 0.000 0.864 136 V N 0.011 119.969 119.914 0.073 0.000 2.815 136 V HA 0.498 4.617 4.120 -0.001 0.000 0.314 136 V C 0.264 176.216 176.094 -0.237 0.000 1.064 136 V CA -1.339 61.029 62.300 0.114 0.000 0.952 136 V CB 1.565 33.435 31.823 0.078 0.000 1.020 136 V HN 0.448 nan 8.190 nan 0.000 0.439 137 N N 1.716 120.145 118.700 -0.453 0.000 2.440 137 N HA 0.004 4.743 4.740 -0.001 0.000 0.265 137 N C 0.620 175.966 175.510 -0.274 0.000 1.239 137 N CA -0.001 52.543 53.050 -0.844 0.000 0.909 137 N CB 0.957 39.347 38.487 -0.161 0.000 1.066 137 N HN 0.901 nan 8.380 nan 0.000 0.474 138 L N 5.049 126.050 121.223 -0.369 0.000 2.079 138 L HA -0.014 4.325 4.340 -0.001 0.000 0.210 138 L C 1.062 177.699 176.870 -0.388 0.000 1.081 138 L CA 1.723 56.214 54.840 -0.583 0.000 0.752 138 L CB -0.544 40.916 42.059 -0.998 0.000 0.896 138 L HN 0.543 nan 8.230 nan 0.000 0.433 139 F N -0.420 119.483 119.950 -0.078 0.000 2.716 139 F HA 0.133 4.659 4.527 -0.001 0.000 0.301 139 F C 1.608 177.374 175.800 -0.057 0.000 1.210 139 F CA 0.115 58.170 58.000 0.092 0.000 1.422 139 F CB -0.270 38.816 39.000 0.143 0.000 1.073 139 F HN 0.011 nan 8.300 nan 0.000 0.525 140 R N -0.831 119.689 120.500 0.034 0.000 2.531 140 R HA 0.098 4.438 4.340 -0.001 0.000 0.316 140 R C -0.317 175.963 176.300 -0.033 0.000 0.955 140 R CA -0.060 56.037 56.100 -0.005 0.000 1.120 140 R CB -0.176 30.166 30.300 0.070 0.000 1.361 140 R HN 0.193 nan 8.270 nan 0.000 0.534 141 D N 1.339 121.717 120.400 -0.036 0.000 2.390 141 D HA -0.040 4.599 4.640 -0.001 0.000 0.249 141 D C 1.108 177.373 176.300 -0.058 0.000 1.144 141 D CA 0.096 54.100 54.000 0.006 0.000 0.880 141 D CB 0.919 41.700 40.800 -0.032 0.000 1.182 141 D HN -0.125 nan 8.370 nan 0.000 0.451 142 D N 3.065 123.450 120.400 -0.026 0.000 2.103 142 D HA -0.234 4.406 4.640 -0.001 0.000 0.190 142 D C 1.210 177.471 176.300 -0.064 0.000 0.997 142 D CA 1.461 55.431 54.000 -0.049 0.000 0.833 142 D CB 0.201 40.991 40.800 -0.016 0.000 0.961 142 D HN 0.662 nan 8.370 nan 0.000 0.447 143 E N -1.045 119.136 120.200 -0.032 0.000 2.085 143 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 143 E C 2.116 178.688 176.600 -0.045 0.000 0.994 143 E CA 0.662 57.042 56.400 -0.034 0.000 0.801 143 E CB -0.278 29.415 29.700 -0.012 0.000 0.743 143 E HN 0.296 nan 8.360 nan 0.000 0.453 144 F N 1.873 121.665 119.950 -0.263 0.000 2.146 144 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 144 F C 2.034 177.617 175.800 -0.361 0.000 1.096 144 F CA 1.328 59.113 58.000 -0.358 0.000 1.275 144 F CB 0.011 38.699 39.000 -0.520 0.000 1.008 144 F HN -0.209 nan 8.300 nan 0.000 0.480 145 K N -0.670 119.492 120.400 -0.397 0.000 2.063 145 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 145 K C 1.952 178.406 176.600 -0.243 0.000 1.048 145 K CA 1.937 57.886 56.287 -0.565 0.000 0.928 145 K CB -0.411 31.691 32.500 -0.664 0.000 0.713 145 K HN 0.234 nan 8.250 nan 0.000 0.442 146 T N 0.225 114.677 114.554 -0.169 0.000 2.821 146 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 146 T C 1.828 176.480 174.700 -0.079 0.000 1.046 146 T CA 1.539 63.593 62.100 -0.077 0.000 1.139 146 T CB -0.242 68.587 68.868 -0.065 0.000 0.871 146 T HN 0.252 nan 8.240 nan 0.000 0.454 147 T N 2.012 116.465 114.554 -0.168 0.000 2.746 147 T HA 0.040 4.390 4.350 -0.001 0.000 0.267 147 T C 1.934 176.506 174.700 -0.213 0.000 1.039 147 T CA 0.864 62.881 62.100 -0.140 0.000 1.142 147 T CB -0.354 68.403 68.868 -0.185 0.000 0.866 147 T HN 0.322 nan 8.240 nan 0.000 0.444 148 I N 0.798 121.066 120.570 -0.504 0.000 2.315 148 I HA -0.162 4.007 4.170 -0.001 0.000 0.248 148 I C 2.732 178.845 176.117 -0.007 0.000 1.117 148 I CA 1.192 62.188 61.300 -0.507 0.000 1.404 148 I CB -0.324 37.308 38.000 -0.614 0.000 1.071 148 I HN 0.290 nan 8.210 nan 0.000 0.419 149 Q N -0.518 119.317 119.800 0.057 0.000 2.226 149 Q HA -0.257 4.082 4.340 -0.001 0.000 0.204 149 Q C 2.078 178.202 176.000 0.207 0.000 0.975 149 Q CA 1.286 57.175 55.803 0.144 0.000 0.866 149 Q CB -0.235 28.577 28.738 0.124 0.000 0.915 149 Q HN 0.649 nan 8.270 nan 0.000 0.440 150 H N -0.571 118.544 119.070 0.075 0.000 2.395 150 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 150 H C 1.873 177.325 175.328 0.206 0.000 1.070 150 H CA 0.776 56.880 56.048 0.093 0.000 1.356 150 H CB 0.060 29.850 29.762 0.047 0.000 1.401 150 H HN 0.225 nan 8.280 nan 0.000 0.524 151 F N 2.084 122.049 119.950 0.025 0.000 2.069 151 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 151 F C 2.584 178.489 175.800 0.176 0.000 1.113 151 F CA 1.685 59.722 58.000 0.061 0.000 1.214 151 F CB -0.187 38.916 39.000 0.172 0.000 0.978 151 F HN 0.018 nan 8.300 nan 0.000 0.474 152 R N -1.034 119.689 120.500 0.372 0.000 2.092 152 R HA -0.187 4.152 4.340 -0.001 0.000 0.231 152 R C 2.441 178.754 176.300 0.021 0.000 1.119 152 R CA 1.288 57.566 56.100 0.297 0.000 0.970 152 R CB -1.082 29.441 30.300 0.372 0.000 0.864 152 R HN 0.467 nan 8.270 nan 0.000 0.440 153 H N 0.862 119.917 119.070 -0.025 0.000 2.387 153 H HA -0.066 4.489 4.556 -0.001 0.000 0.299 153 H C 1.224 176.479 175.328 -0.122 0.000 1.090 153 H CA 1.844 57.850 56.048 -0.070 0.000 1.332 153 H CB 0.262 30.040 29.762 0.028 0.000 1.386 153 H HN 0.060 nan 8.280 nan 0.000 0.516 154 T N 0.619 115.148 114.554 -0.041 0.000 2.857 154 T HA 0.025 4.374 4.350 -0.001 0.000 0.266 154 T C 2.242 176.824 174.700 -0.196 0.000 1.048 154 T CA 1.049 63.074 62.100 -0.124 0.000 1.139 154 T CB -0.395 68.351 68.868 -0.204 0.000 0.874 154 T HN 0.491 nan 8.240 nan 0.000 0.455 155 A N 1.220 123.898 122.820 -0.237 0.000 1.898 155 A HA 0.066 4.386 4.320 -0.001 0.000 0.216 155 A C 2.222 179.688 177.584 -0.195 0.000 1.181 155 A CA 1.091 52.997 52.037 -0.218 0.000 0.620 155 A CB -0.757 18.062 19.000 -0.302 0.000 0.819 155 A HN 0.404 nan 8.150 nan 0.000 0.442 156 L N -0.350 120.622 121.223 -0.418 0.000 1.994 156 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 156 L C 2.528 179.149 176.870 -0.414 0.000 1.071 156 L CA 2.625 57.036 54.840 -0.714 0.000 0.745 156 L CB -0.664 40.882 42.059 -0.854 0.000 0.892 156 L HN 0.553 nan 8.230 nan 0.000 0.431 157 Q N -0.991 118.569 119.800 -0.401 0.000 2.170 157 Q HA -0.204 4.135 4.340 -0.001 0.000 0.203 157 Q C 2.087 177.980 176.000 -0.178 0.000 0.976 157 Q CA 1.664 57.278 55.803 -0.314 0.000 0.858 157 Q CB -0.166 28.344 28.738 -0.381 0.000 0.907 157 Q HN 0.702 nan 8.270 nan 0.000 0.433 158 A N 0.346 123.078 122.820 -0.147 0.000 1.872 158 A HA -0.046 4.274 4.320 -0.001 0.000 0.214 158 A C 2.241 179.789 177.584 -0.059 0.000 1.187 158 A CA 1.380 53.367 52.037 -0.085 0.000 0.614 158 A CB -0.906 18.051 19.000 -0.072 0.000 0.826 158 A HN 0.502 nan 8.150 nan 0.000 0.442 159 A N 0.097 122.894 122.820 -0.038 0.000 1.908 159 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 159 A C 2.122 179.703 177.584 -0.006 0.000 1.181 159 A CA 1.615 53.664 52.037 0.020 0.000 0.627 159 A CB -0.643 18.471 19.000 0.189 0.000 0.818 159 A HN 0.504 nan 8.150 nan 0.000 0.445 160 I N -0.063 120.475 120.570 -0.053 0.000 2.202 160 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 160 I C 1.742 177.830 176.117 -0.049 0.000 1.091 160 I CA 1.113 62.377 61.300 -0.060 0.000 1.368 160 I CB -0.469 37.466 38.000 -0.108 0.000 1.058 160 I HN 0.304 nan 8.210 nan 0.000 0.410 161 N N 0.913 119.579 118.700 -0.056 0.000 2.573 161 N HA -0.170 4.569 4.740 -0.001 0.000 0.187 161 N C 1.648 177.140 175.510 -0.030 0.000 1.107 161 N CA 0.931 53.956 53.050 -0.042 0.000 0.918 161 N CB 0.003 38.464 38.487 -0.044 0.000 0.966 161 N HN 0.476 nan 8.380 nan 0.000 0.448 162 K N -0.254 120.129 120.400 -0.028 0.000 2.365 162 K HA 0.103 4.423 4.320 -0.001 0.000 0.195 162 K C 1.306 177.896 176.600 -0.017 0.000 1.079 162 K CA 0.502 56.776 56.287 -0.021 0.000 0.979 162 K CB 0.384 32.871 32.500 -0.021 0.000 0.929 162 K HN -0.129 nan 8.250 nan 0.000 0.523 163 T N 0.774 115.319 114.554 -0.015 0.000 2.866 163 T HA 0.079 4.428 4.350 -0.001 0.000 0.250 163 T C 0.407 175.099 174.700 -0.013 0.000 1.033 163 T CA 0.388 62.481 62.100 -0.011 0.000 1.145 163 T CB 0.260 69.127 68.868 -0.002 0.000 0.866 163 T HN -0.113 nan 8.240 nan 0.000 0.434 164 V N 4.092 123.996 119.914 -0.017 0.000 2.488 164 V HA 0.408 4.527 4.120 -0.001 0.000 0.277 164 V C -0.004 176.080 176.094 -0.017 0.000 1.046 164 V CA -0.240 62.049 62.300 -0.018 0.000 0.986 164 V CB 0.216 32.025 31.823 -0.023 0.000 0.989 164 V HN 0.506 nan 8.190 nan 0.000 0.475 165 K N 2.775 123.167 120.400 -0.014 0.000 2.578 165 K HA 0.713 5.032 4.320 -0.001 0.000 0.287 165 K C 0.413 177.007 176.600 -0.010 0.000 1.010 165 K CA -0.390 55.889 56.287 -0.013 0.000 0.889 165 K CB 1.654 34.146 32.500 -0.012 0.000 1.514 165 K HN 0.925 nan 8.250 nan 0.000 0.424 166 G N 0.306 109.101 108.800 -0.009 0.000 2.179 166 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 166 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 166 G C -0.330 174.565 174.900 -0.008 0.000 0.977 166 G CA 0.377 45.473 45.100 -0.008 0.000 0.641 166 G HN 0.856 nan 8.290 nan 0.000 0.533 167 D N -0.513 119.881 120.400 -0.009 0.000 2.735 167 D HA -0.179 4.460 4.640 -0.001 0.000 0.235 167 D C 0.350 176.645 176.300 -0.007 0.000 1.175 167 D CA 1.403 55.398 54.000 -0.008 0.000 0.683 167 D CB -1.281 39.515 40.800 -0.007 0.000 1.008 167 D HN 0.679 nan 8.370 nan 0.000 0.416 168 N N 0.936 119.632 118.700 -0.008 0.000 2.971 168 N HA 0.091 4.830 4.740 -0.001 0.000 0.294 168 N C -0.048 175.458 175.510 -0.007 0.000 1.210 168 N CA -0.025 53.021 53.050 -0.007 0.000 1.157 168 N CB -0.127 38.356 38.487 -0.007 0.000 1.450 168 N HN 0.342 nan 8.380 nan 0.000 0.527 169 L N 1.161 122.381 121.223 -0.006 0.000 2.426 169 L HA 0.203 4.542 4.340 -0.001 0.000 0.271 169 L C 0.488 177.355 176.870 -0.005 0.000 1.169 169 L CA -0.890 53.947 54.840 -0.006 0.000 0.836 169 L CB 0.774 42.830 42.059 -0.005 0.000 1.112 169 L HN 0.001 nan 8.230 nan 0.000 0.465 170 V N 2.140 122.051 119.914 -0.005 0.000 2.557 170 V HA -0.119 4.000 4.120 -0.001 0.000 0.301 170 V C 0.676 176.768 176.094 -0.003 0.000 1.026 170 V CA 0.077 62.374 62.300 -0.004 0.000 1.137 170 V CB 0.379 32.200 31.823 -0.004 0.000 0.917 170 V HN 0.720 nan 8.190 nan 0.000 0.484 171 D N 3.888 124.287 120.400 -0.003 0.000 2.412 171 D HA -0.034 4.605 4.640 -0.001 0.000 0.257 171 D C 1.198 177.497 176.300 -0.002 0.000 1.217 171 D CA 0.122 54.121 54.000 -0.003 0.000 0.897 171 D CB 0.800 41.599 40.800 -0.002 0.000 1.132 171 D HN 0.621 nan 8.370 nan 0.000 0.493 172 I N 3.543 124.111 120.570 -0.002 0.000 2.381 172 I HA -0.359 3.810 4.170 -0.001 0.000 0.255 172 I C 2.131 178.247 176.117 -0.002 0.000 1.140 172 I CA 1.569 62.868 61.300 -0.002 0.000 1.404 172 I CB 0.054 38.053 38.000 -0.002 0.000 1.075 172 I HN 0.416 nan 8.210 nan 0.000 0.433 173 S N 0.018 115.717 115.700 -0.002 0.000 2.469 173 S HA -0.177 4.292 4.470 -0.001 0.000 0.238 173 S C 1.877 176.476 174.600 -0.001 0.000 0.998 173 S CA 0.806 59.005 58.200 -0.001 0.000 0.957 173 S CB -0.372 62.827 63.200 -0.001 0.000 0.764 173 S HN 0.525 nan 8.310 nan 0.000 0.514 174 K N 0.894 121.293 120.400 -0.002 0.000 2.116 174 K HA 0.052 4.371 4.320 -0.001 0.000 0.203 174 K C 2.043 178.643 176.600 -0.001 0.000 1.052 174 K CA 1.417 57.703 56.287 -0.001 0.000 0.952 174 K CB -0.288 32.211 32.500 -0.002 0.000 0.729 174 K HN 0.515 nan 8.250 nan 0.000 0.446 175 V N -2.024 117.889 119.914 -0.001 0.000 3.649 175 V HA 0.289 4.408 4.120 -0.001 0.000 0.275 175 V C 0.497 176.591 176.094 -0.001 0.000 1.281 175 V CA -0.170 62.130 62.300 -0.001 0.000 1.143 175 V CB -0.263 31.559 31.823 -0.001 0.000 0.892 175 V HN 0.066 nan 8.190 nan 0.000 0.441 176 A N 0.280 123.099 122.820 -0.001 0.000 2.317 176 A HA 0.622 4.941 4.320 -0.001 0.000 0.327 176 A C 0.444 178.028 177.584 -0.001 0.000 1.178 176 A CA 0.248 52.285 52.037 -0.001 0.000 0.817 176 A CB 0.652 19.651 19.000 -0.001 0.000 1.189 176 A HN 0.452 nan 8.150 nan 0.000 0.489 177 D N 0.702 121.101 120.400 -0.001 0.000 2.699 177 D HA -0.180 4.460 4.640 -0.001 0.000 0.239 177 D C 0.593 176.893 176.300 -0.001 0.000 1.136 177 D CA 1.098 55.098 54.000 -0.001 0.000 0.668 177 D CB -0.949 39.850 40.800 -0.001 0.000 1.060 177 D HN 0.948 nan 8.370 nan 0.000 0.429 178 A N -0.318 122.502 122.820 -0.001 0.000 2.579 178 A HA 0.592 4.912 4.320 -0.001 0.000 0.273 178 A C 1.981 179.565 177.584 -0.000 0.000 1.363 178 A CA 0.862 52.899 52.037 -0.000 0.000 0.953 178 A CB -0.050 18.950 19.000 -0.000 0.000 1.034 178 A HN 0.481 nan 8.150 nan 0.000 0.536 179 A N -0.065 122.755 122.820 -0.000 0.000 1.858 179 A HA 0.174 4.493 4.320 -0.001 0.000 0.216 179 A C 1.838 179.422 177.584 -0.000 0.000 1.190 179 A CA 1.588 53.625 52.037 -0.000 0.000 0.617 179 A CB -0.611 18.389 19.000 -0.000 0.000 0.827 179 A HN 0.956 nan 8.150 nan 0.000 0.443 180 G N -0.206 108.594 108.800 -0.000 0.000 4.125 180 G HA2 0.448 4.407 3.960 -0.001 0.000 0.301 180 G HA3 0.448 4.407 3.960 -0.001 0.000 0.301 180 G C -0.118 174.782 174.900 -0.000 0.000 1.273 180 G CA -0.374 44.726 45.100 -0.000 0.000 1.095 180 G HN 0.379 nan 8.290 nan 0.000 0.582 181 K N 0.649 121.049 120.400 -0.000 0.000 2.413 181 K HA 0.484 4.803 4.320 -0.001 0.000 0.257 181 K C -0.864 175.736 176.600 -0.000 0.000 0.946 181 K CA -0.858 55.429 56.287 -0.000 0.000 0.823 181 K CB 2.339 34.839 32.500 -0.000 0.000 1.109 181 K HN 0.020 nan 8.250 nan 0.000 0.427 182 K N 0.971 121.371 120.400 -0.000 0.000 2.318 182 K HA 0.675 4.994 4.320 -0.001 0.000 0.249 182 K C -0.937 175.663 176.600 0.000 0.000 0.942 182 K CA -0.565 55.722 56.287 0.000 0.000 0.808 182 K CB 2.012 34.512 32.500 0.000 0.000 1.189 182 K HN 0.721 nan 8.250 nan 0.000 0.428 183 G N 2.229 111.029 108.800 0.000 0.000 2.704 183 G HA2 0.399 4.359 3.960 -0.001 0.000 0.293 183 G HA3 0.399 4.359 3.960 -0.001 0.000 0.293 183 G C -1.464 173.436 174.900 0.000 0.000 1.421 183 G CA -0.907 44.193 45.100 0.000 0.000 0.870 183 G HN 0.463 nan 8.290 nan 0.000 0.492 184 K N 0.767 121.167 120.400 0.000 0.000 2.234 184 K HA 0.302 4.622 4.320 -0.001 0.000 0.282 184 K C 1.661 178.261 176.600 0.000 0.000 1.039 184 K CA -0.527 55.761 56.287 0.001 0.000 0.928 184 K CB 2.327 34.828 32.500 0.001 0.000 1.039 184 K HN 0.384 nan 8.250 nan 0.000 0.470 185 V N -0.368 119.546 119.914 0.001 0.000 2.490 185 V HA -0.253 3.866 4.120 -0.001 0.000 0.250 185 V C 1.615 177.710 176.094 0.000 0.000 1.061 185 V CA 1.927 64.228 62.300 0.000 0.000 1.064 185 V CB -0.658 31.166 31.823 0.001 0.000 0.670 185 V HN 0.891 nan 8.190 nan 0.000 0.461 186 D N 2.132 122.532 120.400 0.001 0.000 2.354 186 D HA -0.114 4.525 4.640 -0.001 0.000 0.216 186 D C 1.800 178.100 176.300 0.000 0.000 0.970 186 D CA 1.473 55.473 54.000 0.001 0.000 0.905 186 D CB -0.213 40.589 40.800 0.002 0.000 0.903 186 D HN 0.618 nan 8.370 nan 0.000 0.508 187 A N 0.435 123.254 122.820 -0.000 0.000 2.172 187 A HA 0.198 4.517 4.320 -0.001 0.000 0.216 187 A C 2.206 179.788 177.584 -0.002 0.000 1.154 187 A CA 1.076 53.112 52.037 -0.001 0.000 0.701 187 A CB -0.742 18.257 19.000 -0.001 0.000 0.789 187 A HN 0.380 nan 8.150 nan 0.000 0.465 188 G N -0.774 108.024 108.800 -0.003 0.000 3.189 188 G HA2 0.364 4.323 3.960 -0.001 0.000 0.225 188 G HA3 0.364 4.323 3.960 -0.001 0.000 0.225 188 G C 0.344 175.241 174.900 -0.005 0.000 1.159 188 G CA -0.257 44.840 45.100 -0.004 0.000 0.763 188 G HN 0.418 nan 8.290 nan 0.000 0.549 189 I N 1.622 122.190 120.570 -0.003 0.000 2.352 189 I HA 0.265 4.435 4.170 -0.001 0.000 0.290 189 I C -0.522 175.593 176.117 -0.004 0.000 1.036 189 I CA -0.422 60.877 61.300 -0.003 0.000 1.336 189 I CB 1.737 39.737 38.000 0.000 0.000 1.407 189 I HN -0.274 nan 8.210 nan 0.000 0.497 190 V N 6.688 126.598 119.914 -0.007 0.000 2.540 190 V HA 0.311 4.431 4.120 -0.001 0.000 0.302 190 V C 0.064 176.156 176.094 -0.004 0.000 1.035 190 V CA -1.114 61.182 62.300 -0.007 0.000 0.873 190 V CB 1.949 33.764 31.823 -0.013 0.000 0.992 190 V HN 0.536 nan 8.190 nan 0.000 0.428 191 K N 2.766 123.167 120.400 0.002 0.000 2.416 191 K HA 0.317 4.637 4.320 -0.001 0.000 0.283 191 K C 1.091 177.700 176.600 0.015 0.000 1.037 191 K CA 0.301 56.596 56.287 0.013 0.000 0.995 191 K CB 1.326 33.834 32.500 0.013 0.000 0.938 191 K HN 0.823 nan 8.250 nan 0.000 0.475 192 A N 2.421 125.261 122.820 0.033 0.000 1.968 192 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 192 A C 0.954 178.589 177.584 0.085 0.000 1.169 192 A CA 1.667 53.722 52.037 0.031 0.000 0.638 192 A CB -0.017 18.986 19.000 0.005 0.000 0.812 192 A HN 0.791 nan 8.150 nan 0.000 0.446 193 S N -4.019 111.746 115.700 0.108 0.000 2.790 193 S HA 0.605 5.074 4.470 -0.001 0.000 0.292 193 S C 0.215 174.823 174.600 0.014 0.000 1.197 193 S CA 0.044 58.285 58.200 0.069 0.000 0.851 193 S CB 0.876 64.129 63.200 0.090 0.000 1.217 193 S HN 1.082 nan 8.310 nan 0.000 0.526 194 A N 0.843 123.649 122.820 -0.023 0.000 2.370 194 A HA 0.577 4.897 4.320 -0.001 0.000 0.238 194 A C 0.681 178.235 177.584 -0.050 0.000 1.289 194 A CA -0.314 51.704 52.037 -0.032 0.000 0.885 194 A CB -1.149 17.830 19.000 -0.036 0.000 0.961 194 A HN 0.700 nan 8.150 nan 0.000 0.499 195 S N 0.490 116.151 115.700 -0.066 0.000 2.554 195 S HA 0.008 4.477 4.470 -0.001 0.000 0.290 195 S C 1.248 175.821 174.600 -0.045 0.000 1.309 195 S CA 0.203 58.352 58.200 -0.087 0.000 1.047 195 S CB 0.732 63.871 63.200 -0.102 0.000 0.828 195 S HN 0.609 nan 8.310 nan 0.000 0.509 196 K N 1.745 122.117 120.400 -0.046 0.000 2.007 196 K HA 0.012 4.331 4.320 -0.001 0.000 0.206 196 K C 1.435 178.026 176.600 -0.015 0.000 1.047 196 K CA 0.954 57.224 56.287 -0.028 0.000 0.937 196 K CB -0.291 32.191 32.500 -0.030 0.000 0.718 196 K HN 0.675 nan 8.250 nan 0.000 0.438 197 G N 0.548 109.341 108.800 -0.011 0.000 2.510 197 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.280 197 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.280 197 G C -0.343 174.566 174.900 0.015 0.000 1.386 197 G CA -0.195 44.907 45.100 0.003 0.000 1.047 197 G HN 0.156 nan 8.290 nan 0.000 0.527 198 D N -1.680 118.734 120.400 0.024 0.000 2.340 198 D HA 0.029 4.669 4.640 -0.001 0.000 0.220 198 D C 0.595 176.929 176.300 0.057 0.000 1.039 198 D CA 0.087 54.108 54.000 0.035 0.000 0.866 198 D CB 0.205 41.023 40.800 0.029 0.000 0.913 198 D HN 0.347 nan 8.370 nan 0.000 0.523 199 E N -0.045 120.193 120.200 0.062 0.000 2.179 199 E HA 0.162 4.511 4.350 -0.001 0.000 0.275 199 E C -0.902 175.776 176.600 0.130 0.000 0.945 199 E CA -0.888 55.574 56.400 0.102 0.000 0.792 199 E CB 0.740 30.493 29.700 0.088 0.000 1.125 199 E HN 0.010 nan 8.360 nan 0.000 0.397 200 F N 3.560 123.535 119.950 0.043 0.000 2.563 200 F HA 0.066 4.592 4.527 -0.001 0.000 0.363 200 F C 0.592 176.460 175.800 0.113 0.000 1.123 200 F CA 0.920 58.933 58.000 0.021 0.000 1.307 200 F CB 0.798 39.782 39.000 -0.027 0.000 1.115 200 F HN 0.449 nan 8.300 nan 0.000 0.592 201 S N 1.568 116.806 115.700 -0.771 0.000 2.976 201 S HA 0.058 4.528 4.470 -0.001 0.000 0.252 201 S C -0.348 173.952 174.600 -0.501 0.000 0.940 201 S CA -0.516 57.501 58.200 -0.305 0.000 1.283 201 S CB -0.510 62.643 63.200 -0.078 0.000 1.194 201 S HN 0.644 nan 8.310 nan 0.000 0.662 202 D N 1.944 121.571 120.400 -1.287 0.000 2.600 202 D HA 0.339 4.978 4.640 -0.001 0.000 0.226 202 D C -1.085 174.867 176.300 -0.579 0.000 1.119 202 D CA -0.001 53.550 54.000 -0.748 0.000 1.051 202 D CB -0.586 39.856 40.800 -0.596 0.000 1.106 202 D HN 0.266 nan 8.370 nan 0.000 0.491 203 F N -0.086 119.734 119.950 -0.217 0.000 2.470 203 F HA 0.154 4.680 4.527 -0.001 0.000 0.329 203 F C 2.011 177.741 175.800 -0.116 0.000 1.072 203 F CA -0.768 57.205 58.000 -0.045 0.000 0.989 203 F CB 1.758 40.845 39.000 0.144 0.000 1.193 203 F HN 0.035 nan 8.300 nan 0.000 0.481 204 S N 1.988 117.791 115.700 0.172 0.000 2.439 204 S HA 0.009 4.478 4.470 -0.001 0.000 0.224 204 S C 0.568 175.223 174.600 0.091 0.000 1.029 204 S CA -0.206 58.042 58.200 0.079 0.000 0.946 204 S CB -0.807 62.440 63.200 0.077 0.000 0.797 204 S HN 0.435 nan 8.310 nan 0.000 0.504 205 F N 3.721 123.771 119.950 0.166 0.000 2.553 205 F HA 0.404 4.930 4.527 -0.001 0.000 0.356 205 F C 0.126 175.976 175.800 0.083 0.000 1.142 205 F CA -1.162 56.923 58.000 0.142 0.000 1.322 205 F CB 0.311 39.450 39.000 0.232 0.000 1.126 205 F HN 0.122 nan 8.300 nan 0.000 0.599 206 K N 3.302 123.699 120.400 -0.005 0.000 2.268 206 K HA 0.201 4.520 4.320 -0.001 0.000 0.276 206 K C -0.419 176.153 176.600 -0.047 0.000 1.080 206 K CA -0.500 55.704 56.287 -0.139 0.000 0.910 206 K CB 1.101 33.576 32.500 -0.042 0.000 1.163 206 K HN 0.858 nan 8.250 nan 0.000 0.465 207 E N 3.421 123.485 120.200 -0.227 0.000 2.905 207 E HA -0.076 4.274 4.350 -0.001 0.000 0.240 207 E C 0.089 176.701 176.600 0.020 0.000 0.990 207 E CA -0.072 56.341 56.400 0.022 0.000 0.954 207 E CB 0.132 29.786 29.700 -0.076 0.000 0.908 207 E HN 0.786 nan 8.360 nan 0.000 0.532 208 G N 4.369 113.196 108.800 0.045 0.000 2.630 208 G HA2 0.010 3.969 3.960 -0.001 0.000 0.236 208 G HA3 0.010 3.969 3.960 -0.001 0.000 0.236 208 G C -0.358 174.512 174.900 -0.049 0.000 1.248 208 G CA -0.323 44.766 45.100 -0.019 0.000 0.844 208 G HN 0.782 nan 8.290 nan 0.000 0.588 209 N N -1.025 117.646 118.700 -0.049 0.000 2.336 209 N HA 0.567 5.306 4.740 -0.001 0.000 0.290 209 N C -1.411 174.072 175.510 -0.045 0.000 1.058 209 N CA -0.729 52.289 53.050 -0.053 0.000 0.865 209 N CB 2.319 40.783 38.487 -0.038 0.000 1.581 209 N HN 0.522 nan 8.380 nan 0.000 0.480 210 T N -0.059 114.463 114.554 -0.054 0.000 3.767 210 T HA 0.550 4.899 4.350 -0.001 0.000 0.360 210 T C -1.260 173.423 174.700 -0.029 0.000 1.181 210 T CA -0.513 61.569 62.100 -0.029 0.000 1.110 210 T CB 0.449 69.301 68.868 -0.026 0.000 1.201 210 T HN 0.805 nan 8.240 nan 0.000 0.474 211 A N 3.713 126.533 122.820 -0.001 0.000 2.548 211 A HA 0.552 4.871 4.320 -0.001 0.000 0.247 211 A C 0.701 178.300 177.584 0.024 0.000 1.067 211 A CA 0.439 52.482 52.037 0.010 0.000 0.757 211 A CB 0.004 19.018 19.000 0.023 0.000 0.996 211 A HN 0.881 nan 8.150 nan 0.000 0.504 212 T N 2.701 117.272 114.554 0.029 0.000 2.907 212 T HA 0.587 4.936 4.350 -0.001 0.000 0.292 212 T C -0.453 174.298 174.700 0.085 0.000 1.043 212 T CA -0.593 61.547 62.100 0.067 0.000 1.003 212 T CB 0.429 69.355 68.868 0.097 0.000 1.084 212 T HN 0.497 nan 8.240 nan 0.000 0.483 213 L N 3.617 124.899 121.223 0.098 0.000 2.334 213 L HA 0.504 4.844 4.340 -0.001 0.000 0.277 213 L C 0.560 177.485 176.870 0.091 0.000 1.075 213 L CA -0.839 54.052 54.840 0.086 0.000 0.804 213 L CB 1.029 43.134 42.059 0.076 0.000 1.174 213 L HN 0.547 nan 8.230 nan 0.000 0.438 214 K N 2.235 122.684 120.400 0.081 0.000 2.298 214 K HA 0.142 4.461 4.320 -0.001 0.000 0.280 214 K C 0.991 177.641 176.600 0.083 0.000 1.032 214 K CA -0.580 55.753 56.287 0.077 0.000 0.958 214 K CB 1.404 33.946 32.500 0.070 0.000 0.978 214 K HN 0.497 nan 8.250 nan 0.000 0.472 215 I N 2.899 123.514 120.570 0.074 0.000 2.530 215 I HA -0.254 3.915 4.170 -0.001 0.000 0.257 215 I C 1.834 178.076 176.117 0.210 0.000 1.179 215 I CA 1.408 62.782 61.300 0.123 0.000 1.440 215 I CB -0.924 37.137 38.000 0.102 0.000 1.087 215 I HN 0.771 nan 8.210 nan 0.000 0.440 216 A N -0.049 122.873 122.820 0.169 0.000 1.929 216 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 216 A C 1.949 179.663 177.584 0.218 0.000 1.176 216 A CA 1.387 53.555 52.037 0.219 0.000 0.628 216 A CB -0.385 18.693 19.000 0.129 0.000 0.816 216 A HN 0.371 nan 8.150 nan 0.000 0.444 217 D N -0.128 120.360 120.400 0.146 0.000 2.117 217 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 217 D C 1.772 178.141 176.300 0.114 0.000 0.982 217 D CA 1.193 55.263 54.000 0.116 0.000 0.828 217 D CB -0.303 40.547 40.800 0.084 0.000 0.967 217 D HN 0.508 nan 8.370 nan 0.000 0.464 218 I N 0.071 120.710 120.570 0.115 0.000 2.756 218 I HA -0.222 3.947 4.170 -0.001 0.000 0.262 218 I C 1.860 178.039 176.117 0.102 0.000 1.225 218 I CA 0.530 61.885 61.300 0.091 0.000 1.472 218 I CB 0.030 38.053 38.000 0.038 0.000 1.094 218 I HN -0.174 nan 8.210 nan 0.000 0.454 219 F N 0.351 120.281 119.950 -0.033 0.000 2.187 219 F HA -0.077 4.449 4.527 -0.001 0.000 0.295 219 F C 2.062 177.806 175.800 -0.093 0.000 1.091 219 F CA 1.518 59.436 58.000 -0.136 0.000 1.308 219 F CB -0.271 38.585 39.000 -0.241 0.000 1.030 219 F HN -0.157 nan 8.300 nan 0.000 0.487 220 V N 0.240 120.171 119.914 0.029 0.000 2.548 220 V HA -0.254 3.865 4.120 -0.001 0.000 0.249 220 V C 2.252 178.297 176.094 -0.081 0.000 1.055 220 V CA 1.891 64.163 62.300 -0.047 0.000 1.065 220 V CB -0.848 31.007 31.823 0.054 0.000 0.681 220 V HN 0.398 nan 8.190 nan 0.000 0.462 221 Q N -0.066 119.717 119.800 -0.027 0.000 2.437 221 Q HA -0.164 4.175 4.340 -0.001 0.000 0.210 221 Q C 1.627 177.588 176.000 -0.065 0.000 0.972 221 Q CA 1.215 57.015 55.803 -0.006 0.000 0.903 221 Q CB 0.162 28.945 28.738 0.074 0.000 0.967 221 Q HN 0.743 nan 8.270 nan 0.000 0.486 222 E N -0.200 119.909 120.200 -0.151 0.000 2.562 222 E HA 0.069 4.419 4.350 -0.001 0.000 0.214 222 E C -0.676 175.755 176.600 -0.282 0.000 0.979 222 E CA 0.111 56.386 56.400 -0.209 0.000 1.002 222 E CB 0.784 30.366 29.700 -0.198 0.000 1.048 222 E HN 0.158 nan 8.360 nan 0.000 0.488 223 K N 0.051 120.245 120.400 -0.344 0.000 2.675 223 K HA 0.211 4.530 4.320 -0.001 0.000 0.274 223 K C 0.163 176.577 176.600 -0.311 0.000 1.444 223 K CA -0.453 55.619 56.287 -0.358 0.000 0.925 223 K CB -0.094 32.100 32.500 -0.511 0.000 1.401 223 K HN 0.053 nan 8.250 nan 0.000 0.504 224 G N 0.000 108.700 108.800 -0.167 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925